diff --git a/data/sample/123abc.cif b/data/sample/123abc.cif
new file mode 100644
index 00000000..87f77849
--- /dev/null
+++ b/data/sample/123abc.cif
@@ -0,0 +1,9565 @@
+data_2hyy
+#
+_entry.id 2HYY
+#
+_pdbx_database_status.entry_id 2HYY
+_pdbx_database_status.recvd_initial_deposition_date 2006-08-08
+#
+loop_
+_audit_author.pdbx_ordinal
+_audit_author.name
+1 'COWAN-JACOB, S.W.'
+2 'FENDRICH, G.'
+3 'LIEBETANZ, J.'
+4 'FABBRO, D.'
+5 'MANLEY, P.'
+#
+_cell.entry_id 2HYY
+_cell.length_a 141.679
+_cell.length_b 148.575
+_cell.length_c 115.217
+_cell.angle_alpha 90
+_cell.angle_beta 90
+_cell.angle_gamma 90
+_cell.Z_PDB 32
+#
+_symmetry.entry_id 2HYY
+_symmetry.space_group_name_H-M 'C 2 2 21'
+_symmetry.Int_Tables_number 20
+#
+loop_
+_entity.id
+_entity.type
+A polymer
+STI! non-polymer
+water water
+#
+loop_
+_entity_poly.entity_id
+_entity_poly.pdbx_strand_id
+_entity_poly.type
+_entity_poly.pdbx_db_accession
+_entity_poly.pdbx_seq_one_letter_code
+_entity_poly.pdbx_seq_one_letter_code_can
+A A,B,C,D polypeptide(L) ? VSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES "'?'"
+#
+loop_
+_struct_ref.id
+_struct_ref.db_name
+_struct_ref.db_code
+_struct_ref.pdbx_db_accession
+_struct_ref.entity_id
+_struct_ref.pdbx_seq_one_letter_code
+_struct_ref.pdbx_align_begin
+_struct_ref.pdbx_db_isoform
+2 UNP 'ABL1_HUMAN' P00519 A '' 228 ''
+3 UNP 'ABL1_HUMAN' P00519 A '' 228 ''
+4 UNP 'ABL1_HUMAN' P00519 A '' 228 ''
+5 UNP 'ABL1_HUMAN' P00519 A '' 228 ''
+#
+loop_
+_struct_ref_seq.align_id
+_struct_ref_seq.ref_id
+_struct_ref_seq.pdbx_PDB_id_code
+_struct_ref_seq.pdbx_strand_id
+_struct_ref_seq.seq_align_beg
+_struct_ref_seq.pdbx_seq_align_beg_ins_code
+_struct_ref_seq.seq_align_end
+_struct_ref_seq.pdbx_seq_align_end_ins_code
+_struct_ref_seq.pdbx_db_accession
+_struct_ref_seq.db_align_beg
+_struct_ref_seq.pdbx_db_align_beg_ins_code
+_struct_ref_seq.db_align_end
+_struct_ref_seq.pdbx_db_align_end_ins_code
+_struct_ref_seq.pdbx_auth_seq_align_beg
+_struct_ref_seq.pdbx_auth_seq_align_end
+5 2 2hyy A 1 ? 273 ? P00519 228 ? 500 ? 228 500
+6 3 2hyy B 1 ? 273 ? P00519 228 ? 500 ? 228 500
+7 4 2hyy C 1 ? 273 ? P00519 228 ? 500 ? 228 500
+8 5 2hyy D 1 ? 273 ? P00519 228 ? 500 ? 228 500
+#
+loop_
+_chem_comp.id
+_chem_comp.name
+_chem_comp.pdbx_synonyms
+_chem_comp.formula
+_chem_comp.pdbx_formal_charge
+_chem_comp.type
+ALA ? ? ? ? ?
+ARG ? ? ? ? ?
+ASN ? ? ? ? ?
+ASP ? ? ? ? ?
+CYS ? ? ? ? ?
+GLN ? ? ? ? ?
+GLU ? ? ? ? ?
+GLY ? ? ? ? ?
+HIS ? ? ? ? ?
+HOH ? ? ? ? ?
+ILE ? ? ? ? ?
+LEU ? ? ? ? ?
+LYS ? ? ? ? ?
+MET ? ? ? ? ?
+PHE ? ? ? ? ?
+PRO ? ? ? ? ?
+SER ? ? ? ? ?
+STI ? ? C29H57N7O ? ?
+THR ? ? ? ? ?
+TRP ? ? ? ? ?
+TYR ? ? ? ? ?
+VAL ? ? ? ? ?
+#
+loop_
+_exptl.entry_id
+_exptl.method
+_exptl.crystals_number
+2HYY 'X-RAY DIFFRACTION' 1
+#
+loop_
+_exptl_crystal.id
+_exptl_crystal.description
+1 ?
+#
+loop_
+_diffrn.id
+_diffrn.crystal_id
+_diffrn.ambient_temp
+1 1 100
+#
+loop_
+_diffrn_detector.diffrn_id
+_diffrn_detector.pdbx_collection_date
+_diffrn_detector.detector
+_diffrn_detector.type
+_diffrn_detector.details
+1 2001-06-25 'IMAGE PLATE' 'MAR SCANNER 300 MM PLATE' ?
+#
+loop_
+_diffrn_radiation.diffrn_id
+_diffrn_radiation.pdbx_scattering_type
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l
+_diffrn_radiation.monochromator
+1 x-ray M ?
+#
+loop_
+_diffrn_source.diffrn_id
+_diffrn_source.source
+_diffrn_source.type
+_diffrn_source.pdbx_synchrotron_site
+_diffrn_source.pdbx_synchrotron_beamline
+_diffrn_source.pdbx_wavelength_list
+1 SYNCHROTRON 'EMBL/DESY, HAMBURG BEAMLINE BW7B' 'EMBL/DESY, HAMBURG' BW7B 0.8452
+#
+_reflns.d_resolution_high 2.4
+#
+loop_
+_reflns_shell.pdbx_ordinal
+_reflns_shell.pdbx_diffrn_id
+_reflns_shell.d_res_high
+_reflns_shell.d_res_low
+_reflns_shell.percent_possible_all
+_reflns_shell.pdbx_redundancy
+_reflns_shell.Rmerge_I_obs
+_reflns_shell.pdbx_Rsym_value
+_reflns_shell.meanI_over_sigI_obs
+1 1 2.4 2.49 100 ? 0.438 ? ?
+#
+loop_
+_refine.entry_id
+_refine.pdbx_refine_id
+_refine.ls_d_res_high
+_refine.ls_d_res_low
+_refine.ls_percent_reflns_obs
+_refine.ls_number_reflns_obs
+_refine.ls_number_reflns_R_free
+_refine.ls_R_factor_R_work
+_refine.ls_R_factor_R_free
+_refine.pdbx_ls_cross_valid_method
+_refine.pdbx_R_Free_selection_details
+_refine.B_iso_mean
+_refine.aniso_B[1][1]
+_refine.aniso_B[2][2]
+_refine.aniso_B[3][3]
+_refine.aniso_B[1][2]
+_refine.aniso_B[1][3]
+_refine.aniso_B[2][3]
+_refine.correlation_coeff_Fo_to_Fc
+_refine.correlation_coeff_Fo_to_Fc_free
+_refine.pdbx_method_to_determine_struct
+_refine.pdbx_starting_model
+2HYY 1 2.4 25 99.5 47530 2408 0.204 0.267 THROUGHOUT RANDOM 41.04 -1.7 0.2 1.5 0 0 0 0.942 0.906 'MOLECULAR REPLACEMENT' 'PDB ENTRY: 2HZ0'
+#
+#
+#
+loop_
+_refine_ls_shell.pdbx_refine_id
+_refine_ls_shell.d_res_high
+_refine_ls_shell.d_res_low
+_refine_ls_shell.percent_reflns_obs
+_refine_ls_shell.number_reflns_obs
+_refine_ls_shell.number_reflns_R_free
+_refine_ls_shell.R_factor_obs
+_refine_ls_shell.R_factor_R_work
+_refine_ls_shell.R_factor_R_free
+1 2.4 2.46 100 ? ? ? 0.237 0.331
+#
+_struct.entry_id 2HYY
+_struct.title 'HUMAN ABL KINASE DOMAIN IN COMPLEX WITH IMATINIB (STI571, GLIVEC)'
+#
+_struct_keywords.entry_id 2HYY
+_struct_keywords.pdbx_keywords TRANSFERASE
+_struct_keywords.text 'TYROSINE KINASE, TRANSFERASE'
+#
+loop_
+_struct_asym.id
+_struct_asym.entity_id
+Axp A
+Bxp A
+Cxp A
+Dxp A
+Ax1 STI!
+Bx1 STI!
+Cx1 STI!
+Dx1 STI!
+Axw water
+Bxw water
+Cxw water
+Dxw water
+#
+loop_
+_struct_conf.conf_type_id
+_struct_conf.id
+_struct_conf.beg_auth_asym_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_seq_id
+_struct_conf.beg_auth_seq_id
+_struct_conf.pdbx_beg_PDB_ins_code
+_struct_conf.end_auth_asym_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_seq_id
+_struct_conf.end_auth_seq_id
+_struct_conf.pdbx_end_PDB_ins_code
+_struct_conf.pdbx_PDB_helix_class
+_struct_conf.pdbx_PDB_helix_length
+HELX_P H1 A Axp GLY 22 249 ? A Axp GLN 25 252 ? 5 4
+HELX_P H2 A Axp LYS 36 263 ? A Axp SER 38 265 ? 5 3
+HELX_P H3 A Axp GLU 52 279 ? A Axp GLU 65 292 ? 1 14
+HELX_P H4 A Axp LEU 96 323 ? A Axp CYS 103 330 ? 1 8
+HELX_P H5 A Axp ASN 109 336 ? A Axp LYS 130 357 ? 1 22
+HELX_P H6 A Axp ALA 138 365 ? A Axp ARG 140 367 ? 5 3
+HELX_P H7 A Axp GLU 146 373 ? A Axp HIS 148 375 ? 5 3
+HELX_P H8 A Axp GLY 156 383 ? A Axp MET 161 388 ? 1 6
+HELX_P H9 A Axp PRO 175 402 ? A Axp THR 179 406 ? 5 5
+HELX_P H10 A Axp ALA 180 407 ? A Axp ASN 187 414 ? 1 8
+HELX_P H11 A Axp SER 190 417 ? A Axp THR 207 434 ? 1 18
+HELX_P H12 A Axp ASP 217 444 ? A Axp SER 219 446 ? 5 3
+HELX_P H13 A Axp GLN 220 447 ? A Axp LYS 227 454 ? 1 8
+HELX_P H14 A Axp PRO 238 465 ? A Axp TRP 249 476 ? 1 12
+HELX_P H15 A Axp ASN 252 479 ? A Axp ARG 256 483 ? 5 5
+HELX_P H16 A Axp SER 258 485 ? A Axp PHE 270 497 ? 1 13
+HELX_P H17 B Bxp GLU 11 238 ? B Bxp THR 13 240 ? 5 3
+HELX_P H18 B Bxp GLY 22 249 ? B Bxp GLN 25 252 ? 5 4
+HELX_P H19 B Bxp LYS 36 263 ? B Bxp SER 38 265 ? 5 3
+HELX_P H20 B Bxp GLU 52 279 ? B Bxp GLU 65 292 ? 1 14
+HELX_P H21 B Bxp ASN 95 322 ? B Bxp CYS 103 330 ? 1 9
+HELX_P H22 B Bxp ASN 109 336 ? B Bxp LYS 130 357 ? 1 22
+HELX_P H23 B Bxp ALA 138 365 ? B Bxp ARG 140 367 ? 5 3
+HELX_P H24 B Bxp GLU 146 373 ? B Bxp HIS 148 375 ? 5 3
+HELX_P H25 B Bxp GLY 156 383 ? B Bxp MET 161 388 ? 1 6
+HELX_P H26 B Bxp PRO 175 402 ? B Bxp THR 179 406 ? 5 5
+HELX_P H27 B Bxp ALA 180 407 ? B Bxp ASN 187 414 ? 1 8
+HELX_P H28 B Bxp SER 190 417 ? B Bxp THR 207 434 ? 1 18
+HELX_P H29 B Bxp ASP 217 444 ? B Bxp SER 219 446 ? 5 3
+HELX_P H30 B Bxp GLN 220 447 ? B Bxp LYS 227 454 ? 1 8
+HELX_P H31 B Bxp PRO 238 465 ? B Bxp TRP 249 476 ? 1 12
+HELX_P H32 B Bxp ASN 252 479 ? B Bxp ARG 256 483 ? 5 5
+HELX_P H33 B Bxp SER 258 485 ? B Bxp GLN 271 498 ? 1 14
+HELX_P H34 C Cxp GLU 11 238 ? C Cxp THR 13 240 ? 5 3
+HELX_P H35 C Cxp GLY 22 249 ? C Cxp GLN 25 252 ? 5 4
+HELX_P H36 C Cxp LYS 36 263 ? C Cxp SER 38 265 ? 5 3
+HELX_P H37 C Cxp GLU 52 279 ? C Cxp GLU 65 292 ? 1 14
+HELX_P H38 C Cxp ASN 95 322 ? C Cxp CYS 103 330 ? 1 9
+HELX_P H39 C Cxp ASN 109 336 ? C Cxp LYS 130 357 ? 1 22
+HELX_P H40 C Cxp ALA 138 365 ? C Cxp ARG 140 367 ? 5 3
+HELX_P H41 C Cxp GLU 146 373 ? C Cxp HIS 148 375 ? 5 3
+HELX_P H42 C Cxp GLY 156 383 ? C Cxp MET 161 388 ? 1 6
+HELX_P H43 C Cxp PRO 175 402 ? C Cxp THR 179 406 ? 5 5
+HELX_P H44 C Cxp ALA 180 407 ? C Cxp ASN 187 414 ? 1 8
+HELX_P H45 C Cxp SER 190 417 ? C Cxp THR 207 434 ? 1 18
+HELX_P H46 C Cxp ASP 217 444 ? C Cxp LYS 227 454 ? 1 11
+HELX_P H47 C Cxp PRO 238 465 ? C Cxp TRP 249 476 ? 1 12
+HELX_P H48 C Cxp ASN 252 479 ? C Cxp ARG 256 483 ? 5 5
+HELX_P H49 C Cxp SER 258 485 ? C Cxp GLN 271 498 ? 1 14
+HELX_P H50 D Dxp GLU 11 238 ? D Dxp THR 13 240 ? 5 3
+HELX_P H51 D Dxp GLY 22 249 ? D Dxp GLN 25 252 ? 5 4
+HELX_P H52 D Dxp GLU 52 279 ? D Dxp ILE 66 293 ? 1 15
+HELX_P H53 D Dxp LEU 96 323 ? D Dxp CYS 103 330 ? 1 8
+HELX_P H54 D Dxp ASN 109 336 ? D Dxp LYS 130 357 ? 1 22
+HELX_P H55 D Dxp ALA 138 365 ? D Dxp ARG 140 367 ? 5 3
+HELX_P H56 D Dxp GLU 146 373 ? D Dxp HIS 148 375 ? 5 3
+HELX_P H57 D Dxp GLY 156 383 ? D Dxp MET 161 388 ? 1 6
+HELX_P H58 D Dxp ALA 180 407 ? D Dxp ASN 187 414 ? 1 8
+HELX_P H59 D Dxp SER 190 417 ? D Dxp THR 207 434 ? 1 18
+HELX_P H60 D Dxp ASP 217 444 ? D Dxp SER 219 446 ? 5 3
+HELX_P H61 D Dxp GLN 220 447 ? D Dxp LYS 227 454 ? 1 8
+HELX_P H62 D Dxp PRO 238 465 ? D Dxp TRP 249 476 ? 1 12
+HELX_P H63 D Dxp ASN 252 479 ? D Dxp ARG 256 483 ? 5 5
+HELX_P H64 D Dxp SER 258 485 ? D Dxp GLN 271 498 ? 1 14
+#
+_struct_conf_type.id HELX_P
+#
+loop_
+_struct_sheet.id
+_struct_sheet.number_strands
+A 5
+B 3
+C 2
+D 5
+E 2
+F 2
+G 5
+H 2
+I 2
+J 5
+K 3
+L 2
+#
+loop_
+_struct_sheet_order.sheet_id
+_struct_sheet_order.range_id_1
+_struct_sheet_order.range_id_2
+_struct_sheet_order.sense
+A 1 2 anti-parallel
+A 2 3 anti-parallel
+A 3 4 anti-parallel
+A 4 5 anti-parallel
+B 1 2 anti-parallel
+B 2 3 anti-parallel
+C 1 2 anti-parallel
+D 1 2 anti-parallel
+D 2 3 anti-parallel
+D 3 4 anti-parallel
+D 4 5 anti-parallel
+E 1 2 anti-parallel
+F 1 2 anti-parallel
+G 1 2 anti-parallel
+G 2 3 anti-parallel
+G 3 4 anti-parallel
+G 4 5 anti-parallel
+H 1 2 anti-parallel
+I 1 2 anti-parallel
+J 1 2 anti-parallel
+J 2 3 anti-parallel
+J 3 4 anti-parallel
+J 4 5 anti-parallel
+K 1 2 anti-parallel
+K 2 3 anti-parallel
+L 1 2 anti-parallel
+#
+loop_
+_struct_sheet_range.sheet_id
+_struct_sheet_range.id
+_struct_sheet_range.beg_auth_asym_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.beg_auth_seq_id
+_struct_sheet_range.pdbx_beg_PDB_ins_code
+_struct_sheet_range.end_auth_asym_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_seq_id
+_struct_sheet_range.end_auth_seq_id
+_struct_sheet_range.pdbx_end_PDB_ins_code
+A 1 A Axp ILE 15 242 ? A Axp LYS 20 247 ?
+A 2 A Axp VAL 29 256 ? A Axp TRP 34 261 ?
+A 3 A Axp LEU 39 266 ? A Axp THR 45 272 ?
+A 4 A Axp TYR 85 312 ? A Axp GLU 89 316 ?
+A 5 A Axp LEU 74 301 ? A Axp CYS 78 305 ?
+B 1 A Axp GLY 94 321 ? A Axp ASN 95 322 ?
+B 2 A Axp CYS 142 369 ? A Axp VAL 144 371 ?
+B 3 A Axp VAL 150 377 ? A Axp VAL 152 379 ?
+C 1 A Axp THR 167 394 ? A Axp HIS 169 396 ?
+C 2 A Axp ALA 172 399 ? A Axp PHE 174 401 ?
+D 1 B Bxp ILE 15 242 ? B Bxp LYS 20 247 ?
+D 2 B Bxp VAL 29 256 ? B Bxp TRP 34 261 ?
+D 3 B Bxp LEU 39 266 ? B Bxp THR 45 272 ?
+D 4 B Bxp TYR 85 312 ? B Bxp GLU 89 316 ?
+D 5 B Bxp LEU 74 301 ? B Bxp CYS 78 305 ?
+E 1 B Bxp CYS 142 369 ? B Bxp GLY 145 372 ?
+E 2 B Bxp LEU 149 376 ? B Bxp VAL 152 379 ?
+F 1 B Bxp THR 167 394 ? B Bxp HIS 169 396 ?
+F 2 B Bxp ALA 172 399 ? B Bxp PHE 174 401 ?
+G 1 C Cxp ILE 15 242 ? C Cxp LYS 20 247 ?
+G 2 C Cxp VAL 29 256 ? C Cxp TRP 34 261 ?
+G 3 C Cxp LEU 39 266 ? C Cxp LEU 46 273 ?
+G 4 C Cxp PHE 84 311 ? C Cxp GLU 89 316 ?
+G 5 C Cxp LEU 74 301 ? C Cxp CYS 78 305 ?
+H 1 C Cxp CYS 142 369 ? C Cxp VAL 144 371 ?
+H 2 C Cxp VAL 150 377 ? C Cxp VAL 152 379 ?
+I 1 C Cxp THR 167 394 ? C Cxp HIS 169 396 ?
+I 2 C Cxp ALA 172 399 ? C Cxp PHE 174 401 ?
+J 1 D Dxp ILE 15 242 ? D Dxp LYS 20 247 ?
+J 2 D Dxp VAL 29 256 ? D Dxp TRP 34 261 ?
+J 3 D Dxp LEU 39 266 ? D Dxp LYS 44 271 ?
+J 4 D Dxp TYR 85 312 ? D Dxp GLU 89 316 ?
+J 5 D Dxp LEU 74 301 ? D Dxp CYS 78 305 ?
+K 1 D Dxp GLY 94 321 ? D Dxp ASN 95 322 ?
+K 2 D Dxp CYS 142 369 ? D Dxp VAL 144 371 ?
+K 3 D Dxp VAL 150 377 ? D Dxp VAL 152 379 ?
+L 1 D Dxp THR 167 394 ? D Dxp HIS 169 396 ?
+L 2 D Dxp ALA 172 399 ? D Dxp PHE 174 401 ?
+#
+loop_
+_pdbx_struct_sheet_hbond.sheet_id
+_pdbx_struct_sheet_hbond.range_id_1
+_pdbx_struct_sheet_hbond.range_id_2
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id
+_pdbx_struct_sheet_hbond.range_1_label_asym_id
+_pdbx_struct_sheet_hbond.range_1_label_comp_id
+_pdbx_struct_sheet_hbond.range_1_label_seq_id
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
+_pdbx_struct_sheet_hbond.range_1_label_atom_id
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id
+_pdbx_struct_sheet_hbond.range_2_label_asym_id
+_pdbx_struct_sheet_hbond.range_2_label_comp_id
+_pdbx_struct_sheet_hbond.range_2_label_seq_id
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
+_pdbx_struct_sheet_hbond.range_2_label_atom_id
+A 1 2 A Axp HIS 19 246 ? N A Axp GLU 31 258 ? O
+A 2 3 A Axp TRP 34 261 ? N A Axp LEU 39 266 ? O
+A 3 4 A Axp LYS 44 271 ? N A Axp ILE 86 313 ? O
+A 4 5 A Axp ILE 87 314 ? O A Axp GLY 76 303 ? N
+B 1 2 A Axp GLY 94 321 ? N A Axp VAL 144 371 ? O
+B 2 3 A Axp LEU 143 370 ? N A Axp LYS 151 378 ? O
+C 1 2 A Axp HIS 169 396 ? N A Axp ALA 172 399 ? O
+D 1 2 B Bxp LYS 18 245 ? N B Bxp GLU 31 258 ? O
+D 2 3 B Bxp TYR 30 257 ? N B Bxp VAL 43 270 ? O
+D 3 4 B Bxp ALA 42 269 ? N B Bxp THR 88 315 ? O
+D 4 5 B Bxp ILE 87 314 ? O B Bxp GLY 76 303 ? N
+E 1 2 B Bxp GLY 145 372 ? N B Bxp LEU 149 376 ? O
+F 1 2 B Bxp HIS 169 396 ? N B Bxp ALA 172 399 ? O
+G 1 2 C Cxp LYS 18 245 ? N C Cxp GLU 31 258 ? O
+G 2 3 C Cxp TYR 30 257 ? N C Cxp VAL 43 270 ? O
+G 3 4 C Cxp LYS 44 271 ? N C Cxp ILE 86 313 ? O
+G 4 5 C Cxp ILE 87 314 ? O C Cxp LEU 75 302 ? N
+H 1 2 C Cxp LEU 143 370 ? N C Cxp LYS 151 378 ? O
+I 1 2 C Cxp HIS 169 396 ? N C Cxp ALA 172 399 ? O
+J 1 2 D Dxp LYS 18 245 ? N D Dxp GLU 31 258 ? O
+J 2 3 D Dxp TRP 34 261 ? N D Dxp LEU 39 266 ? O
+J 3 4 D Dxp ALA 42 269 ? N D Dxp THR 88 315 ? O
+J 4 5 D Dxp ILE 87 314 ? O D Dxp LEU 75 302 ? N
+K 1 2 D Dxp GLY 94 321 ? N D Dxp VAL 144 371 ? O
+K 2 3 D Dxp LEU 143 370 ? N D Dxp LYS 151 378 ? O
+L 1 2 D Dxp THR 167 394 ? N D Dxp PHE 174 401 ? O
+#
+loop_
+_pdbx_struct_assembly.id
+_pdbx_struct_assembly.details
+_pdbx_struct_assembly.method_details
+_pdbx_struct_assembly.oligomeric_details
+_pdbx_struct_assembly.oligomeric_count
+1 author_defined_assembly ? monomeric 1
+2 author_defined_assembly ? monomeric 1
+3 author_defined_assembly ? monomeric 1
+4 author_defined_assembly ? monomeric 1
+#
+#
+loop_
+_pdbx_struct_assembly_gen.assembly_id
+_pdbx_struct_assembly_gen.oper_expression
+_pdbx_struct_assembly_gen.asym_id_list
+1 1 Axp,Ax1,Axw
+2 1 Bxp,Bx1,Bxw
+3 1 Cxp,Cx1,Cxw
+4 1 Dxp,Dx1,Dxw
+#
+loop_
+_pdbx_struct_oper_list.id
+_pdbx_struct_oper_list.type
+_pdbx_struct_oper_list.matrix[1][1]
+_pdbx_struct_oper_list.matrix[1][2]
+_pdbx_struct_oper_list.matrix[1][3]
+_pdbx_struct_oper_list.vector[1]
+_pdbx_struct_oper_list.matrix[2][1]
+_pdbx_struct_oper_list.matrix[2][2]
+_pdbx_struct_oper_list.matrix[2][3]
+_pdbx_struct_oper_list.vector[2]
+_pdbx_struct_oper_list.matrix[3][1]
+_pdbx_struct_oper_list.matrix[3][2]
+_pdbx_struct_oper_list.matrix[3][3]
+_pdbx_struct_oper_list.vector[3]
+1 'identity operation' 1 0 0 0 0 1 0 0 0 0 1 0
+#
+#
+#
+loop_
+_struct_mon_prot_cis.pdbx_id
+_struct_mon_prot_cis.pdbx_PDB_model_num
+_struct_mon_prot_cis.label_asym_id
+_struct_mon_prot_cis.label_seq_id
+_struct_mon_prot_cis.label_comp_id
+_struct_mon_prot_cis.auth_asym_id
+_struct_mon_prot_cis.auth_seq_id
+_struct_mon_prot_cis.pdbx_PDB_ins_code
+_struct_mon_prot_cis.pdbx_label_asym_id_2
+_struct_mon_prot_cis.pdbx_label_seq_id_2
+_struct_mon_prot_cis.pdbx_label_comp_id_2
+_struct_mon_prot_cis.pdbx_auth_asym_id_2
+_struct_mon_prot_cis.pdbx_auth_seq_id_2
+_struct_mon_prot_cis.pdbx_PDB_ins_code_2
+_struct_mon_prot_cis.label_alt_id
+_struct_mon_prot_cis.pdbx_omega_angle
+1 1 Axp 82 PRO A 309 ? Axp 83 PRO A 310 ? . -0.54
+2 1 Bxp 82 PRO B 309 ? Bxp 83 PRO B 310 ? . -8.73
+3 1 Cxp 82 PRO C 309 ? Cxp 83 PRO C 310 ? . -1.55
+4 1 Dxp 82 PRO D 309 ? Dxp 83 PRO D 310 ? . 10.49
+#
+loop_
+_atom_type.symbol
+C
+N
+O
+S
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+A 1 VAL
+A 2 SER
+A 3 PRO
+A 4 ASN
+A 5 TYR
+A 6 ASP
+A 7 LYS
+A 8 TRP
+A 9 GLU
+A 10 MET
+A 11 GLU
+A 12 ARG
+A 13 THR
+A 14 ASP
+A 15 ILE
+A 16 THR
+A 17 MET
+A 18 LYS
+A 19 HIS
+A 20 LYS
+A 21 LEU
+A 22 GLY
+A 23 GLY
+A 24 GLY
+A 25 GLN
+A 26 TYR
+A 27 GLY
+A 28 GLU
+A 29 VAL
+A 30 TYR
+A 31 GLU
+A 32 GLY
+A 33 VAL
+A 34 TRP
+A 35 LYS
+A 36 LYS
+A 37 TYR
+A 38 SER
+A 39 LEU
+A 40 THR
+A 41 VAL
+A 42 ALA
+A 43 VAL
+A 44 LYS
+A 45 THR
+A 46 LEU
+A 47 LYS
+A 48 GLU
+A 49 ASP
+A 50 THR
+A 51 MET
+A 52 GLU
+A 53 VAL
+A 54 GLU
+A 55 GLU
+A 56 PHE
+A 57 LEU
+A 58 LYS
+A 59 GLU
+A 60 ALA
+A 61 ALA
+A 62 VAL
+A 63 MET
+A 64 LYS
+A 65 GLU
+A 66 ILE
+A 67 LYS
+A 68 HIS
+A 69 PRO
+A 70 ASN
+A 71 LEU
+A 72 VAL
+A 73 GLN
+A 74 LEU
+A 75 LEU
+A 76 GLY
+A 77 VAL
+A 78 CYS
+A 79 THR
+A 80 ARG
+A 81 GLU
+A 82 PRO
+A 83 PRO
+A 84 PHE
+A 85 TYR
+A 86 ILE
+A 87 ILE
+A 88 THR
+A 89 GLU
+A 90 PHE
+A 91 MET
+A 92 THR
+A 93 TYR
+A 94 GLY
+A 95 ASN
+A 96 LEU
+A 97 LEU
+A 98 ASP
+A 99 TYR
+A 100 LEU
+A 101 ARG
+A 102 GLU
+A 103 CYS
+A 104 ASN
+A 105 ARG
+A 106 GLN
+A 107 GLU
+A 108 VAL
+A 109 ASN
+A 110 ALA
+A 111 VAL
+A 112 VAL
+A 113 LEU
+A 114 LEU
+A 115 TYR
+A 116 MET
+A 117 ALA
+A 118 THR
+A 119 GLN
+A 120 ILE
+A 121 SER
+A 122 SER
+A 123 ALA
+A 124 MET
+A 125 GLU
+A 126 TYR
+A 127 LEU
+A 128 GLU
+A 129 LYS
+A 130 LYS
+A 131 ASN
+A 132 PHE
+A 133 ILE
+A 134 HIS
+A 135 ARG
+A 136 ASP
+A 137 LEU
+A 138 ALA
+A 139 ALA
+A 140 ARG
+A 141 ASN
+A 142 CYS
+A 143 LEU
+A 144 VAL
+A 145 GLY
+A 146 GLU
+A 147 ASN
+A 148 HIS
+A 149 LEU
+A 150 VAL
+A 151 LYS
+A 152 VAL
+A 153 ALA
+A 154 ASP
+A 155 PHE
+A 156 GLY
+A 157 LEU
+A 158 SER
+A 159 ARG
+A 160 LEU
+A 161 MET
+A 162 THR
+A 163 GLY
+A 164 ASP
+A 165 THR
+A 166 TYR
+A 167 THR
+A 168 ALA
+A 169 HIS
+A 170 ALA
+A 171 GLY
+A 172 ALA
+A 173 LYS
+A 174 PHE
+A 175 PRO
+A 176 ILE
+A 177 LYS
+A 178 TRP
+A 179 THR
+A 180 ALA
+A 181 PRO
+A 182 GLU
+A 183 SER
+A 184 LEU
+A 185 ALA
+A 186 TYR
+A 187 ASN
+A 188 LYS
+A 189 PHE
+A 190 SER
+A 191 ILE
+A 192 LYS
+A 193 SER
+A 194 ASP
+A 195 VAL
+A 196 TRP
+A 197 ALA
+A 198 PHE
+A 199 GLY
+A 200 VAL
+A 201 LEU
+A 202 LEU
+A 203 TRP
+A 204 GLU
+A 205 ILE
+A 206 ALA
+A 207 THR
+A 208 TYR
+A 209 GLY
+A 210 MET
+A 211 SER
+A 212 PRO
+A 213 TYR
+A 214 PRO
+A 215 GLY
+A 216 ILE
+A 217 ASP
+A 218 LEU
+A 219 SER
+A 220 GLN
+A 221 VAL
+A 222 TYR
+A 223 GLU
+A 224 LEU
+A 225 LEU
+A 226 GLU
+A 227 LYS
+A 228 ASP
+A 229 TYR
+A 230 ARG
+A 231 MET
+A 232 GLU
+A 233 ARG
+A 234 PRO
+A 235 GLU
+A 236 GLY
+A 237 CYS
+A 238 PRO
+A 239 GLU
+A 240 LYS
+A 241 VAL
+A 242 TYR
+A 243 GLU
+A 244 LEU
+A 245 MET
+A 246 ARG
+A 247 ALA
+A 248 CYS
+A 249 TRP
+A 250 GLN
+A 251 TRP
+A 252 ASN
+A 253 PRO
+A 254 SER
+A 255 ASP
+A 256 ARG
+A 257 PRO
+A 258 SER
+A 259 PHE
+A 260 ALA
+A 261 GLU
+A 262 ILE
+A 263 HIS
+A 264 GLN
+A 265 ALA
+A 266 PHE
+A 267 GLU
+A 268 THR
+A 269 MET
+A 270 PHE
+A 271 GLN
+A 272 GLU
+A 273 SER
+#
+loop_
+_software.pdbx_ordinal
+_software.classification
+_software.name
+_software.version
+_software.date
+1 refinement REFMAC . ?
+2 'data reduction' DENZO . ?
+3 'data scaling' SCALEPACK . ?
+4 phasing MOLREP . ?
+#
+#
+loop_
+_entity_3dec.entity_id
+_entity_3dec.smiles
+_entity_3dec.inchi
+_entity_3dec.isligand
+STI! CC1CCC(CC1NC1NCCC(N1)C1CCCNC1)NC(O)C1CCC(CN2CCN(C)CC2)CC1 InChI=1/C29H57N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h21-34,37H,3-20H2,1-2H3 Y
+#
+#
+#
+#
+loop_
+_pdbx_entity_nonpoly.entity_id
+_pdbx_entity_nonpoly.comp_id
+_pdbx_entity_nonpoly.name
+STI! STI ?
+#
+#
+loop_
+_3dec_summary.entry_id
+_3dec_summary.label
+_3dec_summary.exptype
+yxTPx 123abc 'X-RAY DIFFRACTION'
+#
+#
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_asym_id
+_atom_site.pdbx_PDB_model_num
+ATOM 1 N N . TRP Axp A 8 ? 2.281 3.258 18.672 1 89.25 ? 235 A 1
+ATOM 2 C CA . TRP Axp A 8 ? 3.704 3.708 18.689 1 88.99 ? 235 A 1
+ATOM 3 C C . TRP Axp A 8 ? 4.547 2.863 19.637 1 89.58 ? 235 A 1
+ATOM 4 O O . TRP Axp A 8 ? 5.78 2.841 19.526 1 89.5 ? 235 A 1
+ATOM 5 C CB . TRP Axp A 8 ? 3.8 5.202 19.053 1 88.09 ? 235 A 1
+ATOM 6 C CG . TRP Axp A 8 ? 3.112 6.063 18.046 1 87.24 ? 235 A 1
+ATOM 7 C CD1 . TRP Axp A 8 ? 1.877 6.623 18.162 1 86.54 ? 235 A 1
+ATOM 8 C CD2 . TRP Axp A 8 ? 3.596 6.42 16.739 1 86.41 ? 235 A 1
+ATOM 9 N NE1 . TRP Axp A 8 ? 1.567 7.326 17.022 1 86.41 ? 235 A 1
+ATOM 10 C CE2 . TRP Axp A 8 ? 2.599 7.21 16.128 1 86.39 ? 235 A 1
+ATOM 11 C CE3 . TRP Axp A 8 ? 4.775 6.147 16.027 1 85.14 ? 235 A 1
+ATOM 12 C CZ2 . TRP Axp A 8 ? 2.744 7.738 14.833 1 86.88 ? 235 A 1
+ATOM 13 C CZ3 . TRP Axp A 8 ? 4.917 6.666 14.751 1 86.03 ? 235 A 1
+ATOM 14 C CH2 . TRP Axp A 8 ? 3.91 7.454 14.166 1 86.74 ? 235 A 1
+ATOM 15 N N . GLU Axp A 9 ? 3.881 2.172 20.567 1 90.19 ? 236 A 1
+ATOM 16 C CA . GLU Axp A 9 ? 4.575 1.322 21.544 1 90.78 ? 236 A 1
+ATOM 17 C C . GLU Axp A 9 ? 5.248 0.117 20.887 1 91.82 ? 236 A 1
+ATOM 18 O O . GLU Axp A 9 ? 4.773 -0.405 19.862 1 91.52 ? 236 A 1
+ATOM 19 C CB . GLU Axp A 9 ? 3.642 0.889 22.679 1 90.14 ? 236 A 1
+ATOM 20 C CG . GLU Axp A 9 ? 3.409 1.967 23.735 1 88.39 ? 236 A 1
+ATOM 21 C CD . GLU Axp A 9 ? 4.555 2.121 24.732 1 86.12 ? 236 A 1
+ATOM 22 O OE1 . GLU Axp A 9 ? 5.508 1.322 24.704 1 86.17 ? 236 A 1
+ATOM 23 O OE2 . GLU Axp A 9 ? 4.5 3.047 25.562 1 85.4 ? 236 A 1
+ATOM 24 N N . MET Axp A 10 ? 6.376 -0.292 21.465 1 93.17 ? 237 A 1
+ATOM 25 C CA . MET Axp A 10 ? 7.174 -1.394 20.913 1 94.9 ? 237 A 1
+ATOM 26 C C . MET Axp A 10 ? 8.16 -2.011 21.907 1 95.39 ? 237 A 1
+ATOM 27 O O . MET Axp A 10 ? 8.442 -1.429 22.951 1 95.24 ? 237 A 1
+ATOM 28 C CB . MET Axp A 10 ? 7.89 -0.965 19.626 1 95.01 ? 237 A 1
+ATOM 29 C CG . MET Axp A 10 ? 8.459 0.454 19.639 1 95.24 ? 237 A 1
+ATOM 30 S SD . MET Axp A 10 ? 9.51 0.7 18.199 1 95.93 ? 237 A 1
+ATOM 31 C CE . MET Axp A 10 ? 10.922 -0.261 18.741 1 96.14 ? 237 A 1
+ATOM 32 N N . GLU Axp A 11 ? 8.68 -3.187 21.553 1 96.61 ? 238 A 1
+ATOM 33 C CA . GLU Axp A 11 ? 9.489 -4.013 22.464 1 97.81 ? 238 A 1
+ATOM 34 C C . GLU Axp A 11 ? 10.963 -3.629 22.539 1 97.87 ? 238 A 1
+ATOM 35 O O . GLU Axp A 11 ? 11.661 -3.598 21.514 1 97.84 ? 238 A 1
+ATOM 36 C CB . GLU Axp A 11 ? 9.377 -5.517 22.11 1 98.31 ? 238 A 1
+ATOM 37 C CG . GLU Axp A 11 ? 8.007 -6.161 22.404 1 100.2 ? 238 A 1
+ATOM 38 C CD . GLU Axp A 11 ? 7.34 -5.587 23.657 1 102.6 ? 238 A 1
+ATOM 39 O OE1 . GLU Axp A 11 ? 7.948 -5.643 24.768 1 104.01 ? 238 A 1
+ATOM 40 O OE2 . GLU Axp A 11 ? 6.205 -5.064 23.52 1 103.5 ? 238 A 1
+ATOM 41 N N . ARG Axp A 12 ? 11.423 -3.357 23.765 1 97.97 ? 239 A 1
+ATOM 42 C CA . ARG Axp A 12 ? 12.852 -3.177 24.062 1 97.97 ? 239 A 1
+ATOM 43 C C . ARG Axp A 12 ? 13.666 -4.424 23.655 1 98.06 ? 239 A 1
+ATOM 44 O O . ARG Axp A 12 ? 14.9 -4.401 23.648 1 97.97 ? 239 A 1
+ATOM 45 C CB . ARG Axp A 12 ? 13.074 -2.776 25.534 1 97.9 ? 239 A 1
+ATOM 46 C CG . ARG Axp A 12 ? 11.949 -3.18 26.495 1 97.45 ? 239 A 1
+ATOM 47 N N . THR Axp A 13 ? 12.943 -5.486 23.289 1 98.18 ? 240 A 1
+ATOM 48 C CA . THR Axp A 13 ? 13.489 -6.711 22.688 1 98.32 ? 240 A 1
+ATOM 49 C C . THR Axp A 13 ? 13.711 -6.529 21.174 1 98.12 ? 240 A 1
+ATOM 50 O O . THR Axp A 13 ? 14.5 -7.261 20.564 1 98.53 ? 240 A 1
+ATOM 51 C CB . THR Axp A 13 ? 12.552 -7.946 22.965 1 98.5 ? 240 A 1
+ATOM 52 O OG1 . THR Axp A 13 ? 12.624 -8.306 24.362 1 99.25 ? 240 A 1
+ATOM 53 C CG2 . THR Axp A 13 ? 12.93 -9.176 22.118 1 98.78 ? 240 A 1
+ATOM 54 N N . ASP Axp A 14 ? 13.026 -5.56 20.563 1 97.38 ? 241 A 1
+ATOM 55 C CA . ASP Axp A 14 ? 13.247 -5.266 19.135 1 96.55 ? 241 A 1
+ATOM 56 C C . ASP Axp A 14 ? 14.355 -4.22 18.937 1 95.16 ? 241 A 1
+ATOM 57 O O . ASP Axp A 14 ? 14.591 -3.778 17.805 1 95.01 ? 241 A 1
+ATOM 58 C CB . ASP Axp A 14 ? 11.949 -4.815 18.425 1 97.17 ? 241 A 1
+ATOM 59 C CG . ASP Axp A 14 ? 10.908 -5.94 18.285 1 98.93 ? 241 A 1
+ATOM 60 O OD1 . ASP Axp A 14 ? 11.211 -6.982 17.647 1 99.65 ? 241 A 1
+ATOM 61 O OD2 . ASP Axp A 14 ? 9.772 -5.767 18.806 1 101.17 ? 241 A 1
+ATOM 62 N N . ILE Axp A 15 ? 15.037 -3.839 20.024 1 93.39 ? 242 A 1
+ATOM 63 C CA . ILE Axp A 15 ? 16.097 -2.814 19.954 1 91.8 ? 242 A 1
+ATOM 64 C C . ILE Axp A 15 ? 17.419 -3.095 20.703 1 90.85 ? 242 A 1
+ATOM 65 O O . ILE Axp A 15 ? 17.437 -3.359 21.914 1 90.43 ? 242 A 1
+ATOM 66 C CB . ILE Axp A 15 ? 15.526 -1.377 20.223 1 91.89 ? 242 A 1
+ATOM 67 C CG1 . ILE Axp A 15 ? 15.388 -0.631 18.891 1 91.79 ? 242 A 1
+ATOM 68 C CG2 . ILE Axp A 15 ? 16.403 -0.564 21.176 1 91.06 ? 242 A 1
+ATOM 69 C CD1 . ILE Axp A 15 ? 14.067 0.053 18.702 1 91.02 ? 242 A 1
+ATOM 70 N N . THR Axp A 16 ? 18.511 -3.022 19.933 1 89.59 ? 243 A 1
+ATOM 71 C CA . THR Axp A 16 ? 19.892 -3.139 20.414 1 88.35 ? 243 A 1
+ATOM 72 C C . THR Axp A 16 ? 20.482 -1.75 20.633 1 87.18 ? 243 A 1
+ATOM 73 O O . THR Axp A 16 ? 20.744 -1.029 19.667 1 87.47 ? 243 A 1
+ATOM 74 C CB . THR Axp A 16 ? 20.822 -3.79 19.349 1 88.57 ? 243 A 1
+ATOM 75 O OG1 . THR Axp A 16 ? 20.059 -4.544 18.391 1 88.7 ? 243 A 1
+ATOM 76 C CG2 . THR Axp A 16 ? 21.896 -4.655 20.014 1 88.87 ? 243 A 1
+ATOM 77 N N . MET Axp A 17 ? 20.716 -1.383 21.888 1 85.41 ? 244 A 1
+ATOM 78 C CA . MET Axp A 17 ? 21.369 -0.117 22.218 1 83.31 ? 244 A 1
+ATOM 79 C C . MET Axp A 17 ? 22.882 -0.206 22.011 1 82.42 ? 244 A 1
+ATOM 80 O O . MET Axp A 17 ? 23.566 -0.922 22.749 1 82.05 ? 244 A 1
+ATOM 81 C CB . MET Axp A 17 ? 21.052 0.275 23.662 1 83.01 ? 244 A 1
+ATOM 82 C CG . MET Axp A 17 ? 19.569 0.47 23.886 1 81.77 ? 244 A 1
+ATOM 83 S SD . MET Axp A 17 ? 18.941 1.934 23.026 1 75.43 ? 244 A 1
+ATOM 84 C CE . MET Axp A 17 ? 19.231 3.061 24.382 1 76.69 ? 244 A 1
+ATOM 85 N N . LYS Axp A 18 ? 23.384 0.514 21.002 1 80.97 ? 245 A 1
+ATOM 86 C CA . LYS Axp A 18 ? 24.814 0.568 20.69 1 79.45 ? 245 A 1
+ATOM 87 C C . LYS Axp A 18 ? 25.439 1.841 21.251 1 78.55 ? 245 A 1
+ATOM 88 O O . LYS Axp A 18 ? 25.137 2.235 22.38 1 78.55 ? 245 A 1
+ATOM 89 C CB . LYS Axp A 18 ? 25.05 0.463 19.181 1 79.49 ? 245 A 1
+ATOM 90 C CG . LYS Axp A 18 ? 24.052 -0.433 18.458 1 79.81 ? 245 A 1
+ATOM 91 C CD . LYS Axp A 18 ? 24.711 -1.311 17.412 1 80.68 ? 245 A 1
+ATOM 92 C CE . LYS Axp A 18 ? 24.959 -0.586 16.109 1 82.04 ? 245 A 1
+ATOM 93 N NZ . LYS Axp A 18 ? 25.948 -1.345 15.268 1 82.62 ? 245 A 1
+ATOM 94 N N . HIS Axp A 19 ? 26.3 2.488 20.467 1 77.51 ? 246 A 1
+ATOM 95 C CA . HIS Axp A 19 ? 27.015 3.683 20.922 1 76.49 ? 246 A 1
+ATOM 96 C C . HIS Axp A 19 ? 26.137 4.964 20.933 1 75.77 ? 246 A 1
+ATOM 97 O O . HIS Axp A 19 ? 25.176 5.077 20.167 1 75.25 ? 246 A 1
+ATOM 98 C CB . HIS Axp A 19 ? 28.27 3.883 20.056 1 76.59 ? 246 A 1
+ATOM 99 N N . LYS Axp A 20 ? 26.472 5.911 21.817 1 74.87 ? 247 A 1
+ATOM 100 C CA . LYS Axp A 20 ? 25.928 7.275 21.782 1 73.56 ? 247 A 1
+ATOM 101 C C . LYS Axp A 20 ? 26.257 7.953 20.462 1 73.29 ? 247 A 1
+ATOM 102 O O . LYS Axp A 20 ? 27.407 7.889 20.009 1 72.83 ? 247 A 1
+ATOM 103 C CB . LYS Axp A 20 ? 26.52 8.121 22.902 1 73.45 ? 247 A 1
+ATOM 104 C CG . LYS Axp A 20 ? 25.634 8.281 24.089 1 73.64 ? 247 A 1
+ATOM 105 C CD . LYS Axp A 20 ? 26.319 9.051 25.196 1 73.69 ? 247 A 1
+ATOM 106 C CE . LYS Axp A 20 ? 25.489 8.942 26.461 1 73.77 ? 247 A 1
+ATOM 107 N NZ . LYS Axp A 20 ? 26.15 9.549 27.636 1 75.75 ? 247 A 1
+ATOM 108 N N . LEU Axp A 21 ? 25.252 8.608 19.863 1 72.7 ? 248 A 1
+ATOM 109 C CA . LEU Axp A 21 ? 25.411 9.365 18.618 1 71.88 ? 248 A 1
+ATOM 110 C C . LEU Axp A 21 ? 26.217 10.637 18.809 1 72.09 ? 248 A 1
+ATOM 111 O O . LEU Axp A 21 ? 26.135 11.286 19.866 1 72.18 ? 248 A 1
+ATOM 112 C CB . LEU Axp A 21 ? 24.055 9.763 18.043 1 71.65 ? 248 A 1
+ATOM 113 C CG . LEU Axp A 21 ? 23.24 8.692 17.348 1 69.61 ? 248 A 1
+ATOM 114 C CD1 . LEU Axp A 21 ? 21.873 9.215 17.198 1 67.17 ? 248 A 1
+ATOM 115 C CD2 . LEU Axp A 21 ? 23.833 8.296 15.998 1 67.89 ? 248 A 1
+ATOM 116 N N . GLY Axp A 22 ? 26.977 10.989 17.772 1 72.09 ? 249 A 1
+ATOM 117 C CA . GLY Axp A 22 ? 27.711 12.259 17.704 1 72.16 ? 249 A 1
+ATOM 118 C C . GLY Axp A 22 ? 28.627 12.504 18.887 1 72.02 ? 249 A 1
+ATOM 119 O O . GLY Axp A 22 ? 28.826 13.648 19.303 1 72.53 ? 249 A 1
+ATOM 120 N N . GLY Axp A 23 ? 29.188 11.423 19.422 1 71.2 ? 250 A 1
+ATOM 121 C CA . GLY Axp A 23 ? 30.039 11.497 20.592 1 70.16 ? 250 A 1
+ATOM 122 C C . GLY Axp A 23 ? 29.41 12.195 21.784 1 69.5 ? 250 A 1
+ATOM 123 O O . GLY Axp A 23 ? 30.062 13.026 22.42 1 69.88 ? 250 A 1
+ATOM 124 N N . GLY Axp A 24 ? 28.148 11.868 22.082 1 68.77 ? 251 A 1
+ATOM 125 C CA . GLY Axp A 24 ? 27.456 12.348 23.309 1 67.57 ? 251 A 1
+ATOM 126 C C . GLY Axp A 24 ? 27.09 13.827 23.284 1 66.52 ? 251 A 1
+ATOM 127 O O . GLY Axp A 24 ? 26.797 14.434 24.321 1 66.76 ? 251 A 1
+ATOM 128 N N . GLN Axp A 25 ? 27.137 14.386 22.073 1 65.08 ? 252 A 1
+ATOM 129 C CA . GLN Axp A 25 ? 26.765 15.754 21.724 1 63.03 ? 252 A 1
+ATOM 130 C C . GLN Axp A 25 ? 25.242 15.924 21.781 1 62.05 ? 252 A 1
+ATOM 131 O O . GLN Axp A 25 ? 24.723 17.025 22.011 1 62.06 ? 252 A 1
+ATOM 132 C CB . GLN Axp A 25 ? 27.312 16.001 20.308 1 62.97 ? 252 A 1
+ATOM 133 C CG . GLN Axp A 25 ? 26.601 16.982 19.401 1 62.69 ? 252 A 1
+ATOM 134 C CD . GLN Axp A 25 ? 26.983 16.776 17.929 1 62.21 ? 252 A 1
+ATOM 135 O OE1 . GLN Axp A 25 ? 27.558 15.74 17.545 1 61.61 ? 252 A 1
+ATOM 136 N NE2 . GLN Axp A 25 ? 26.655 17.754 17.106 1 57.62 ? 252 A 1
+ATOM 137 N N . TYR Axp A 26 ? 24.531 14.825 21.567 1 60.44 ? 253 A 1
+ATOM 138 C CA . TYR Axp A 26 ? 23.085 14.845 21.617 1 59.18 ? 253 A 1
+ATOM 139 C C . TYR Axp A 26 ? 22.552 14.362 22.963 1 59.87 ? 253 A 1
+ATOM 140 O O . TYR Axp A 26 ? 21.353 14.146 23.118 1 60.46 ? 253 A 1
+ATOM 141 C CB . TYR Axp A 26 ? 22.492 14.042 20.472 1 56.95 ? 253 A 1
+ATOM 142 C CG . TYR Axp A 26 ? 22.92 14.495 19.114 1 53.78 ? 253 A 1
+ATOM 143 C CD1 . TYR Axp A 26 ? 23.817 13.724 18.368 1 52.26 ? 253 A 1
+ATOM 144 C CD2 . TYR Axp A 26 ? 22.432 15.684 18.553 1 49.01 ? 253 A 1
+ATOM 145 C CE1 . TYR Axp A 26 ? 24.215 14.118 17.108 1 51.13 ? 253 A 1
+ATOM 146 C CE2 . TYR Axp A 26 ? 22.849 16.098 17.286 1 46.67 ? 253 A 1
+ATOM 147 C CZ . TYR Axp A 26 ? 23.727 15.31 16.576 1 50.64 ? 253 A 1
+ATOM 148 O OH . TYR Axp A 26 ? 24.138 15.654 15.314 1 53.79 ? 253 A 1
+ATOM 149 N N . GLY Axp A 27 ? 23.45 14.237 23.938 1 61 ? 254 A 1
+ATOM 150 C CA . GLY Axp A 27 ? 23.112 13.775 25.287 1 61.71 ? 254 A 1
+ATOM 151 C C . GLY Axp A 27 ? 22.762 12.295 25.265 1 62.25 ? 254 A 1
+ATOM 152 O O . GLY Axp A 27 ? 23.412 11.482 24.575 1 62.11 ? 254 A 1
+ATOM 153 N N . GLU Axp A 28 ? 21.712 11.954 26.006 1 62.59 ? 255 A 1
+ATOM 154 C CA . GLU Axp A 28 ? 21.263 10.567 26.136 1 62.49 ? 255 A 1
+ATOM 155 C C . GLU Axp A 28 ? 20.549 10.018 24.903 1 61.41 ? 255 A 1
+ATOM 156 O O . GLU Axp A 28 ? 19.394 9.594 24.991 1 61.31 ? 255 A 1
+ATOM 157 C CB . GLU Axp A 28 ? 20.391 10.428 27.388 1 63.17 ? 255 A 1
+ATOM 158 C CG . GLU Axp A 28 ? 21.158 10.718 28.684 1 66.3 ? 255 A 1
+ATOM 159 C CD . GLU Axp A 28 ? 22.359 9.807 28.844 1 71.11 ? 255 A 1
+ATOM 160 O OE1 . GLU Axp A 28 ? 22.187 8.572 28.72 1 73.03 ? 255 A 1
+ATOM 161 O OE2 . GLU Axp A 28 ? 23.475 10.32 29.072 1 74.18 ? 255 A 1
+ATOM 162 N N . VAL Axp A 29 ? 21.24 10.031 23.76 1 60.61 ? 256 A 1
+ATOM 163 C CA . VAL Axp A 29 ? 20.672 9.544 22.493 1 59.94 ? 256 A 1
+ATOM 164 C C . VAL Axp A 29 ? 21.628 8.505 21.919 1 60.85 ? 256 A 1
+ATOM 165 O O . VAL Axp A 29 ? 22.833 8.761 21.834 1 60.28 ? 256 A 1
+ATOM 166 C CB . VAL Axp A 29 ? 20.398 10.704 21.467 1 59.38 ? 256 A 1
+ATOM 167 C CG1 . VAL Axp A 29 ? 19.966 10.181 20.11 1 56.75 ? 256 A 1
+ATOM 168 C CG2 . VAL Axp A 29 ? 19.367 11.656 22.003 1 57.93 ? 256 A 1
+ATOM 169 N N . TYR Axp A 30 ? 21.096 7.338 21.534 1 61.6 ? 257 A 1
+ATOM 170 C CA . TYR Axp A 30 ? 21.941 6.19 21.192 1 62.89 ? 257 A 1
+ATOM 171 C C . TYR Axp A 30 ? 21.69 5.718 19.785 1 63.46 ? 257 A 1
+ATOM 172 O O . TYR Axp A 30 ? 20.564 5.733 19.326 1 63.43 ? 257 A 1
+ATOM 173 C CB . TYR Axp A 30 ? 21.751 5.036 22.216 1 63.14 ? 257 A 1
+ATOM 174 C CG . TYR Axp A 30 ? 22.175 5.412 23.628 1 63.49 ? 257 A 1
+ATOM 175 C CD1 . TYR Axp A 30 ? 21.365 6.23 24.423 1 64.6 ? 257 A 1
+ATOM 176 C CD2 . TYR Axp A 30 ? 23.389 4.974 24.163 1 65.26 ? 257 A 1
+ATOM 177 C CE1 . TYR Axp A 30 ? 21.747 6.616 25.716 1 65.06 ? 257 A 1
+ATOM 178 C CE2 . TYR Axp A 30 ? 23.789 5.352 25.477 1 66.37 ? 257 A 1
+ATOM 179 C CZ . TYR Axp A 30 ? 22.956 6.184 26.248 1 65.53 ? 257 A 1
+ATOM 180 O OH . TYR Axp A 30 ? 23.303 6.575 27.542 1 63.05 ? 257 A 1
+ATOM 181 N N . GLU Axp A 31 ? 22.754 5.326 19.09 1 65.2 ? 258 A 1
+ATOM 182 C CA . GLU Axp A 31 ? 22.625 4.632 17.811 1 67.41 ? 258 A 1
+ATOM 183 C C . GLU Axp A 31 ? 22.094 3.248 18.175 1 68.24 ? 258 A 1
+ATOM 184 O O . GLU Axp A 31 ? 22.54 2.646 19.149 1 68.71 ? 258 A 1
+ATOM 185 C CB . GLU Axp A 31 ? 23.978 4.506 17.118 1 67.13 ? 258 A 1
+ATOM 186 C CG . GLU Axp A 31 ? 23.931 4.148 15.61 1 68.69 ? 258 A 1
+ATOM 187 C CD . GLU Axp A 31 ? 25.237 3.476 15.078 1 69.49 ? 258 A 1
+ATOM 188 O OE1 . GLU Axp A 31 ? 26.363 3.99 15.362 1 71.44 ? 258 A 1
+ATOM 189 O OE2 . GLU Axp A 31 ? 25.126 2.434 14.369 1 70.46 ? 258 A 1
+ATOM 190 N N . GLY Axp A 32 ? 21.106 2.765 17.446 1 69.23 ? 259 A 1
+ATOM 191 C CA . GLY Axp A 32 ? 20.575 1.455 17.729 1 70.77 ? 259 A 1
+ATOM 192 C C . GLY Axp A 32 ? 20.146 0.815 16.439 1 72.45 ? 259 A 1
+ATOM 193 O O . GLY Axp A 32 ? 20.126 1.473 15.394 1 71.93 ? 259 A 1
+ATOM 194 N N . VAL Axp A 33 ? 19.811 -0.474 16.512 1 74.24 ? 260 A 1
+ATOM 195 C CA . VAL Axp A 33 ? 19.246 -1.19 15.365 1 76.01 ? 260 A 1
+ATOM 196 C C . VAL Axp A 33 ? 17.814 -1.613 15.694 1 76.96 ? 260 A 1
+ATOM 197 O O . VAL Axp A 33 ? 17.517 -2.051 16.806 1 76.48 ? 260 A 1
+ATOM 198 C CB . VAL Axp A 33 ? 20.13 -2.4 14.895 1 75.98 ? 260 A 1
+ATOM 199 C CG1 . VAL Axp A 33 ? 19.809 -2.774 13.45 1 76.51 ? 260 A 1
+ATOM 200 C CG2 . VAL Axp A 33 ? 21.62 -2.071 14.988 1 75.88 ? 260 A 1
+ATOM 201 N N . TRP Axp A 34 ? 16.913 -1.427 14.739 1 78.94 ? 261 A 1
+ATOM 202 C CA . TRP Axp A 34 ? 15.568 -1.976 14.896 1 81.02 ? 261 A 1
+ATOM 203 C C . TRP Axp A 34 ? 15.556 -3.365 14.289 1 81.59 ? 261 A 1
+ATOM 204 O O . TRP Axp A 34 ? 15.322 -3.521 13.085 1 81.85 ? 261 A 1
+ATOM 205 C CB . TRP Axp A 34 ? 14.491 -1.093 14.267 1 81.59 ? 261 A 1
+ATOM 206 C CG . TRP Axp A 34 ? 13.124 -1.363 14.838 1 82.93 ? 261 A 1
+ATOM 207 C CD1 . TRP Axp A 34 ? 12.828 -2.074 15.978 1 83.33 ? 261 A 1
+ATOM 208 C CD2 . TRP Axp A 34 ? 11.868 -0.891 14.326 1 83.97 ? 261 A 1
+ATOM 209 N NE1 . TRP Axp A 34 ? 11.47 -2.096 16.189 1 82.93 ? 261 A 1
+ATOM 210 C CE2 . TRP Axp A 34 ? 10.853 -1.375 15.199 1 83.61 ? 261 A 1
+ATOM 211 C CE3 . TRP Axp A 34 ? 11.5 -0.114 13.213 1 84.39 ? 261 A 1
+ATOM 212 C CZ2 . TRP Axp A 34 ? 9.49 -1.111 14.993 1 83.27 ? 261 A 1
+ATOM 213 C CZ3 . TRP Axp A 34 ? 10.134 0.15 13.002 1 84.11 ? 261 A 1
+ATOM 214 C CH2 . TRP Axp A 34 ? 9.149 -0.352 13.897 1 83.99 ? 261 A 1
+ATOM 215 N N . LYS Axp A 35 ? 15.827 -4.358 15.145 1 82.47 ? 262 A 1
+ATOM 216 C CA . LYS Axp A 35 ? 16.058 -5.758 14.742 1 83.03 ? 262 A 1
+ATOM 217 C C . LYS Axp A 35 ? 15.072 -6.201 13.702 1 83.41 ? 262 A 1
+ATOM 218 O O . LYS Axp A 35 ? 15.472 -6.69 12.65 1 83.63 ? 262 A 1
+ATOM 219 C CB . LYS Axp A 35 ? 15.957 -6.684 15.941 1 82.68 ? 262 A 1
+ATOM 220 C CG . LYS Axp A 35 ? 17.041 -6.466 16.941 1 82.37 ? 262 A 1
+ATOM 221 C CD . LYS Axp A 35 ? 16.601 -7.029 18.246 1 81.41 ? 262 A 1
+ATOM 222 C CE . LYS Axp A 35 ? 17.716 -7.029 19.214 1 80.74 ? 262 A 1
+ATOM 223 N NZ . LYS Axp A 35 ? 17.217 -7.715 20.411 1 82.92 ? 262 A 1
+ATOM 224 N N . LYS Axp A 36 ? 13.787 -5.988 14.003 1 83.95 ? 263 A 1
+ATOM 225 C CA . LYS Axp A 36 ? 12.691 -6.351 13.124 1 84.22 ? 263 A 1
+ATOM 226 C C . LYS Axp A 36 ? 13.007 -6.094 11.642 1 84.67 ? 263 A 1
+ATOM 227 O O . LYS Axp A 36 ? 12.608 -6.884 10.767 1 84.9 ? 263 A 1
+ATOM 228 C CB . LYS Axp A 36 ? 11.424 -5.611 13.54 1 84.42 ? 263 A 1
+ATOM 229 C CG . LYS Axp A 36 ? 10.69 -6.202 14.729 1 85.16 ? 263 A 1
+ATOM 230 C CD . LYS Axp A 36 ? 9.231 -5.782 14.716 1 86.49 ? 263 A 1
+ATOM 231 C CE . LYS Axp A 36 ? 8.302 -6.941 15.095 1 88.88 ? 263 A 1
+ATOM 232 N NZ . LYS Axp A 36 ? 7.013 -6.904 14.298 1 89.28 ? 263 A 1
+ATOM 233 N N . TYR Axp A 37 ? 13.733 -5.004 11.36 1 84.6 ? 264 A 1
+ATOM 234 C CA . TYR Axp A 37 ? 14.007 -4.611 9.968 1 84.43 ? 264 A 1
+ATOM 235 C C . TYR Axp A 37 ? 15.482 -4.325 9.681 1 84.16 ? 264 A 1
+ATOM 236 O O . TYR Axp A 37 ? 15.804 -3.65 8.69 1 83.96 ? 264 A 1
+ATOM 237 C CB . TYR Axp A 37 ? 13.137 -3.418 9.552 1 84.33 ? 264 A 1
+ATOM 238 C CG . TYR Axp A 37 ? 11.695 -3.52 9.997 1 84.52 ? 264 A 1
+ATOM 239 C CD1 . TYR Axp A 37 ? 11.253 -2.857 11.149 1 84.01 ? 264 A 1
+ATOM 240 C CD2 . TYR Axp A 37 ? 10.774 -4.283 9.275 1 84.36 ? 264 A 1
+ATOM 241 C CE1 . TYR Axp A 37 ? 9.938 -2.943 11.562 1 84.02 ? 264 A 1
+ATOM 242 C CE2 . TYR Axp A 37 ? 9.451 -4.377 9.683 1 84.12 ? 264 A 1
+ATOM 243 C CZ . TYR Axp A 37 ? 9.04 -3.704 10.825 1 84.39 ? 264 A 1
+ATOM 244 O OH . TYR Axp A 37 ? 7.722 -3.786 11.231 1 84.46 ? 264 A 1
+ATOM 245 N N . SER Axp A 38 ? 16.368 -4.856 10.533 1 83.77 ? 265 A 1
+ATOM 246 C CA . SER Axp A 38 ? 17.807 -4.584 10.429 1 83.2 ? 265 A 1
+ATOM 247 C C . SER Axp A 38 ? 17.995 -3.09 10.097 1 82.03 ? 265 A 1
+ATOM 248 O O . SER Axp A 38 ? 18.569 -2.724 9.053 1 81.96 ? 265 A 1
+ATOM 249 C CB . SER Axp A 38 ? 18.467 -5.489 9.364 1 83.65 ? 265 A 1
+ATOM 250 O OG . SER Axp A 38 ? 18.386 -6.869 9.704 1 84.57 ? 265 A 1
+ATOM 251 N N . LEU Axp A 39 ? 17.477 -2.242 10.991 1 80.4 ? 266 A 1
+ATOM 252 C CA . LEU Axp A 39 ? 17.391 -0.789 10.76 1 78.34 ? 266 A 1
+ATOM 253 C C . LEU Axp A 39 ? 18.144 0.024 11.809 1 76.52 ? 266 A 1
+ATOM 254 O O . LEU Axp A 39 ? 17.927 -0.146 13.022 1 75.5 ? 266 A 1
+ATOM 255 C CB . LEU Axp A 39 ? 15.925 -0.336 10.744 1 78.56 ? 266 A 1
+ATOM 256 C CG . LEU Axp A 39 ? 15.614 1.089 10.282 1 78.37 ? 266 A 1
+ATOM 257 C CD1 . LEU Axp A 39 ? 15.82 1.213 8.788 1 77.06 ? 266 A 1
+ATOM 258 C CD2 . LEU Axp A 39 ? 14.191 1.495 10.674 1 78.11 ? 266 A 1
+ATOM 259 N N . THR Axp A 40 ? 19.016 0.912 11.322 1 74.37 ? 267 A 1
+ATOM 260 C CA . THR Axp A 40 ? 19.707 1.888 12.186 1 71.93 ? 267 A 1
+ATOM 261 C C . THR Axp A 40 ? 18.721 2.983 12.612 1 69.6 ? 267 A 1
+ATOM 262 O O . THR Axp A 40 ? 18.083 3.628 11.765 1 69.74 ? 267 A 1
+ATOM 263 C CB . THR Axp A 40 ? 20.95 2.529 11.498 1 72.35 ? 267 A 1
+ATOM 264 O OG1 . THR Axp A 40 ? 21.381 1.708 10.399 1 72.49 ? 267 A 1
+ATOM 265 C CG2 . THR Axp A 40 ? 22.114 2.727 12.514 1 71.53 ? 267 A 1
+ATOM 266 N N . VAL Axp A 41 ? 18.576 3.149 13.922 1 66.34 ? 268 A 1
+ATOM 267 C CA . VAL Axp A 41 ? 17.684 4.14 14.487 1 63.2 ? 268 A 1
+ATOM 268 C C . VAL Axp A 41 ? 18.426 5.032 15.488 1 62.14 ? 268 A 1
+ATOM 269 O O . VAL Axp A 41 ? 19.565 4.765 15.876 1 61.13 ? 268 A 1
+ATOM 270 C CB . VAL Axp A 41 ? 16.409 3.491 15.147 1 62.93 ? 268 A 1
+ATOM 271 C CG1 . VAL Axp A 41 ? 15.506 2.834 14.086 1 60.72 ? 268 A 1
+ATOM 272 C CG2 . VAL Axp A 41 ? 16.774 2.532 16.297 1 61.16 ? 268 A 1
+ATOM 273 N N . ALA Axp A 42 ? 17.774 6.107 15.887 1 60.96 ? 269 A 1
+ATOM 274 C CA . ALA Axp A 42 ? 18.252 6.875 17.017 1 61.07 ? 269 A 1
+ATOM 275 C C . ALA Axp A 42 ? 17.278 6.695 18.166 1 60.78 ? 269 A 1
+ATOM 276 O O . ALA Axp A 42 ? 16.055 6.718 17.984 1 60.95 ? 269 A 1
+ATOM 277 C CB . ALA Axp A 42 ? 18.427 8.356 16.648 1 60.48 ? 269 A 1
+ATOM 278 N N . VAL Axp A 43 ? 17.813 6.508 19.358 1 61.15 ? 270 A 1
+ATOM 279 C CA . VAL Axp A 43 ? 16.96 6.261 20.5 1 61.64 ? 270 A 1
+ATOM 280 C C . VAL Axp A 43 ? 17.285 7.24 21.606 1 62.22 ? 270 A 1
+ATOM 281 O O . VAL Axp A 43 ? 18.353 7.17 22.221 1 62.36 ? 270 A 1
+ATOM 282 C CB . VAL Axp A 43 ? 17.096 4.789 21.032 1 61.69 ? 270 A 1
+ATOM 283 C CG1 . VAL Axp A 43 ? 16.114 4.542 22.176 1 61.32 ? 270 A 1
+ATOM 284 C CG2 . VAL Axp A 43 ? 16.93 3.753 19.895 1 61.41 ? 270 A 1
+ATOM 285 N N . LYS Axp A 44 ? 16.361 8.149 21.868 1 63.13 ? 271 A 1
+ATOM 286 C CA . LYS Axp A 44 ? 16.52 9.043 22.99 1 64.36 ? 271 A 1
+ATOM 287 C C . LYS Axp A 44 ? 16.064 8.362 24.295 1 66.25 ? 271 A 1
+ATOM 288 O O . LYS Axp A 44 ? 14.908 7.986 24.441 1 66 ? 271 A 1
+ATOM 289 C CB . LYS Axp A 44 ? 15.797 10.372 22.745 1 63.73 ? 271 A 1
+ATOM 290 C CG . LYS Axp A 44 ? 16.202 11.48 23.715 1 62.34 ? 271 A 1
+ATOM 291 C CD . LYS Axp A 44 ? 15.36 12.719 23.545 1 60.94 ? 271 A 1
+ATOM 292 C CE . LYS Axp A 44 ? 15.812 13.774 24.522 1 62.32 ? 271 A 1
+ATOM 293 N NZ . LYS Axp A 44 ? 14.875 14.916 24.64 1 63.03 ? 271 A 1
+ATOM 294 N N . THR Axp A 45 ? 16.992 8.222 25.239 1 68.77 ? 272 A 1
+ATOM 295 C CA . THR Axp A 45 ? 16.747 7.52 26.501 1 71.45 ? 272 A 1
+ATOM 296 C C . THR Axp A 45 ? 16.463 8.536 27.594 1 72.45 ? 272 A 1
+ATOM 297 O O . THR Axp A 45 ? 16.706 9.73 27.421 1 72.34 ? 272 A 1
+ATOM 298 C CB . THR Axp A 45 ? 17.999 6.661 26.929 1 71.92 ? 272 A 1
+ATOM 299 O OG1 . THR Axp A 45 ? 18.458 5.854 25.829 1 73.11 ? 272 A 1
+ATOM 300 C CG2 . THR Axp A 45 ? 17.687 5.751 28.108 1 72.88 ? 272 A 1
+ATOM 301 N N . LEU Axp A 46 ? 15.957 8.051 28.724 1 74.36 ? 273 A 1
+ATOM 302 C CA . LEU Axp A 46 ? 15.918 8.854 29.945 1 75.98 ? 273 A 1
+ATOM 303 C C . LEU Axp A 46 ? 16.72 8.211 31.087 1 77.15 ? 273 A 1
+ATOM 304 O O . LEU Axp A 46 ? 16.573 7.011 31.379 1 77.34 ? 273 A 1
+ATOM 305 C CB . LEU Axp A 46 ? 14.483 9.154 30.366 1 75.84 ? 273 A 1
+ATOM 306 C CG . LEU Axp A 46 ? 14.285 10.407 31.218 1 76.51 ? 273 A 1
+ATOM 307 C CD1 . LEU Axp A 46 ? 15.091 11.595 30.704 1 76.74 ? 273 A 1
+ATOM 308 C CD2 . LEU Axp A 46 ? 12.808 10.745 31.273 1 76.92 ? 273 A 1
+ATOM 309 N N . LYS Axp A 47 ? 17.569 9.037 31.708 1 78.25 ? 274 A 1
+ATOM 310 C CA . LYS Axp A 47 ? 18.513 8.641 32.768 1 78.97 ? 274 A 1
+ATOM 311 C C . LYS Axp A 47 ? 18.202 7.333 33.49 1 79.52 ? 274 A 1
+ATOM 312 O O . LYS Axp A 47 ? 19.128 6.617 33.897 1 80.44 ? 274 A 1
+ATOM 313 C CB . LYS Axp A 47 ? 18.667 9.764 33.789 1 78.86 ? 274 A 1
+ATOM 314 N N . ASP Axp A 49 ? 17.309 7.961 38.073 1 98.02 ? 276 A 1
+ATOM 315 C CA . ASP Axp A 49 ? 16.752 8.671 36.918 1 98.06 ? 276 A 1
+ATOM 316 C C . ASP Axp A 49 ? 16.481 10.129 37.277 1 97.84 ? 276 A 1
+ATOM 317 O O . ASP Axp A 49 ? 16.451 10.496 38.46 1 97.58 ? 276 A 1
+ATOM 318 C CB . ASP Axp A 49 ? 15.46 8.001 36.408 1 98.18 ? 276 A 1
+ATOM 319 C CG . ASP Axp A 49 ? 15.469 6.493 36.614 1 98.31 ? 276 A 1
+ATOM 320 O OD1 . ASP Axp A 49 ? 16.422 5.816 36.164 1 97.44 ? 276 A 1
+ATOM 321 O OD2 . ASP Axp A 49 ? 14.516 5.99 37.244 1 98.95 ? 276 A 1
+ATOM 322 N N . THR Axp A 50 ? 16.292 10.954 36.244 1 97.61 ? 277 A 1
+ATOM 323 C CA . THR Axp A 50 ? 16.062 12.386 36.431 1 97.01 ? 277 A 1
+ATOM 324 C C . THR Axp A 50 ? 14.574 12.655 36.546 1 96.5 ? 277 A 1
+ATOM 325 O O . THR Axp A 50 ? 13.753 11.886 36.017 1 96.47 ? 277 A 1
+ATOM 326 C CB . THR Axp A 50 ? 16.646 13.236 35.276 1 96.95 ? 277 A 1
+ATOM 327 O OG1 . THR Axp A 50 ? 17.895 12.68 34.851 1 97.13 ? 277 A 1
+ATOM 328 C CG2 . THR Axp A 50 ? 16.87 14.692 35.723 1 97.16 ? 277 A 1
+ATOM 329 N N . MET Axp A 51 ? 14.252 13.742 37.256 1 95.63 ? 278 A 1
+ATOM 330 C CA . MET Axp A 51 ? 12.91 14.295 37.314 1 94.67 ? 278 A 1
+ATOM 331 C C . MET Axp A 51 ? 12.642 15.136 36.058 1 94.01 ? 278 A 1
+ATOM 332 O O . MET Axp A 51 ? 12.225 16.298 36.157 1 94.05 ? 278 A 1
+ATOM 333 C CB . MET Axp A 51 ? 12.739 15.132 38.589 1 94.86 ? 278 A 1
+ATOM 334 N N . GLU Axp A 52 ? 12.893 14.528 34.886 1 92.99 ? 279 A 1
+ATOM 335 C CA . GLU Axp A 52 ? 12.636 15.118 33.556 1 91.69 ? 279 A 1
+ATOM 336 C C . GLU Axp A 52 ? 11.556 14.318 32.805 1 90.46 ? 279 A 1
+ATOM 337 O O . GLU Axp A 52 ? 11.37 14.476 31.588 1 90.48 ? 279 A 1
+ATOM 338 C CB . GLU Axp A 52 ? 13.93 15.145 32.718 1 91.94 ? 279 A 1
+ATOM 339 C CG . GLU Axp A 52 ? 14.88 16.324 32.991 1 92.8 ? 279 A 1
+ATOM 340 C CD . GLU Axp A 52 ? 14.639 17.538 32.077 1 94.24 ? 279 A 1
+ATOM 341 O OE1 . GLU Axp A 52 ? 13.671 17.533 31.277 1 94 ? 279 A 1
+ATOM 342 O OE2 . GLU Axp A 52 ? 15.436 18.506 32.153 1 94.15 ? 279 A 1
+ATOM 343 N N . VAL Axp A 53 ? 10.844 13.475 33.548 1 88.72 ? 280 A 1
+ATOM 344 C CA . VAL Axp A 53 ? 9.902 12.497 32.989 1 87.01 ? 280 A 1
+ATOM 345 C C . VAL Axp A 53 ? 8.675 13.172 32.345 1 85.69 ? 280 A 1
+ATOM 346 O O . VAL Axp A 53 ? 8.101 12.687 31.354 1 85.29 ? 280 A 1
+ATOM 347 C CB . VAL Axp A 53 ? 9.518 11.423 34.079 1 87.13 ? 280 A 1
+ATOM 348 C CG1 . VAL Axp A 53 ? 9.081 12.091 35.427 1 86.41 ? 280 A 1
+ATOM 349 C CG2 . VAL Axp A 53 ? 8.506 10.392 33.534 1 86.77 ? 280 A 1
+ATOM 350 N N . GLU Axp A 54 ? 8.318 14.318 32.916 1 83.99 ? 281 A 1
+ATOM 351 C CA . GLU Axp A 54 ? 7.197 15.14 32.477 1 82.02 ? 281 A 1
+ATOM 352 C C . GLU Axp A 54 ? 7.363 15.618 31.023 1 79.83 ? 281 A 1
+ATOM 353 O O . GLU Axp A 54 ? 6.498 15.388 30.159 1 79.48 ? 281 A 1
+ATOM 354 C CB . GLU Axp A 54 ? 7.07 16.338 33.438 1 82.5 ? 281 A 1
+ATOM 355 C CG . GLU Axp A 54 ? 5.659 16.9 33.582 1 84.76 ? 281 A 1
+ATOM 356 C CD . GLU Axp A 54 ? 4.603 15.804 33.616 1 87.42 ? 281 A 1
+ATOM 357 O OE1 . GLU Axp A 54 ? 4.714 14.891 34.479 1 87.56 ? 281 A 1
+ATOM 358 O OE2 . GLU Axp A 54 ? 3.671 15.86 32.769 1 88.32 ? 281 A 1
+ATOM 359 N N . GLU Axp A 55 ? 8.499 16.261 30.766 1 76.88 ? 282 A 1
+ATOM 360 C CA . GLU Axp A 55 ? 8.778 16.878 29.479 1 73.99 ? 282 A 1
+ATOM 361 C C . GLU Axp A 55 ? 9.132 15.84 28.388 1 71.33 ? 282 A 1
+ATOM 362 O O . GLU Axp A 55 ? 8.846 16.029 27.207 1 70.94 ? 282 A 1
+ATOM 363 C CB . GLU Axp A 55 ? 9.802 18.01 29.678 1 73.61 ? 282 A 1
+ATOM 364 C CG . GLU Axp A 55 ? 9.192 19.15 30.545 1 74.31 ? 282 A 1
+ATOM 365 C CD . GLU Axp A 55 ? 10.181 20.211 31.049 1 75.53 ? 282 A 1
+ATOM 366 O OE1 . GLU Axp A 55 ? 11.414 20.025 30.928 1 78.25 ? 282 A 1
+ATOM 367 O OE2 . GLU Axp A 55 ? 9.716 21.255 31.578 1 76.76 ? 282 A 1
+ATOM 368 N N . PHE Axp A 56 ? 9.699 14.718 28.811 1 68.69 ? 283 A 1
+ATOM 369 C CA . PHE Axp A 56 ? 10.008 13.594 27.929 1 65.73 ? 283 A 1
+ATOM 370 C C . PHE Axp A 56 ? 8.722 12.97 27.373 1 63.87 ? 283 A 1
+ATOM 371 O O . PHE Axp A 56 ? 8.695 12.489 26.245 1 63.39 ? 283 A 1
+ATOM 372 C CB . PHE Axp A 56 ? 10.872 12.562 28.697 1 65.37 ? 283 A 1
+ATOM 373 C CG . PHE Axp A 56 ? 11.465 11.462 27.835 1 64.09 ? 283 A 1
+ATOM 374 C CD1 . PHE Axp A 56 ? 12.808 11.49 27.469 1 64.05 ? 283 A 1
+ATOM 375 C CD2 . PHE Axp A 56 ? 10.698 10.376 27.425 1 63.46 ? 283 A 1
+ATOM 376 C CE1 . PHE Axp A 56 ? 13.364 10.458 26.685 1 61.8 ? 283 A 1
+ATOM 377 C CE2 . PHE Axp A 56 ? 11.245 9.369 26.636 1 62.58 ? 283 A 1
+ATOM 378 C CZ . PHE Axp A 56 ? 12.58 9.41 26.27 1 61.07 ? 283 A 1
+ATOM 379 N N . LEU Axp A 57 ? 7.647 12.998 28.155 1 62.2 ? 284 A 1
+ATOM 380 C CA . LEU Axp A 57 ? 6.403 12.362 27.725 1 60.43 ? 284 A 1
+ATOM 381 C C . LEU Axp A 57 ? 5.557 13.295 26.848 1 58.82 ? 284 A 1
+ATOM 382 O O . LEU Axp A 57 ? 4.909 12.835 25.897 1 58.2 ? 284 A 1
+ATOM 383 C CB . LEU Axp A 57 ? 5.6 11.81 28.928 1 61.62 ? 284 A 1
+ATOM 384 C CG . LEU Axp A 57 ? 6.134 10.697 29.866 1 63.15 ? 284 A 1
+ATOM 385 C CD1 . LEU Axp A 57 ? 5.351 10.729 31.169 1 64.51 ? 284 A 1
+ATOM 386 C CD2 . LEU Axp A 57 ? 6.12 9.264 29.23 1 64.06 ? 284 A 1
+ATOM 387 N N . LYS Axp A 58 ? 5.557 14.598 27.169 1 57.04 ? 285 A 1
+ATOM 388 C CA . LYS Axp A 58 ? 4.944 15.597 26.296 1 55.46 ? 285 A 1
+ATOM 389 C C . LYS Axp A 58 ? 5.562 15.398 24.907 1 54.96 ? 285 A 1
+ATOM 390 O O . LYS Axp A 58 ? 4.841 15.327 23.884 1 54.46 ? 285 A 1
+ATOM 391 C CB . LYS Axp A 58 ? 5.163 17.03 26.795 1 54.98 ? 285 A 1
+ATOM 392 N N . GLU Axp A 59 ? 6.891 15.218 24.902 1 53.14 ? 286 A 1
+ATOM 393 C CA . GLU Axp A 59 ? 7.662 15.161 23.68 1 51.57 ? 286 A 1
+ATOM 394 C C . GLU Axp A 59 ? 7.209 14.055 22.747 1 50.24 ? 286 A 1
+ATOM 395 O O . GLU Axp A 59 ? 6.875 14.333 21.593 1 50.15 ? 286 A 1
+ATOM 396 C CB . GLU Axp A 59 ? 9.156 15.09 23.981 1 52.04 ? 286 A 1
+ATOM 397 C CG . GLU Axp A 59 ? 9.954 15.124 22.702 1 51.49 ? 286 A 1
+ATOM 398 C CD . GLU Axp A 59 ? 11.441 15.015 22.886 1 49.63 ? 286 A 1
+ATOM 399 O OE1 . GLU Axp A 59 ? 11.933 14.979 24.035 1 48.51 ? 286 A 1
+ATOM 400 O OE2 . GLU Axp A 59 ? 12.114 15.014 21.842 1 49.72 ? 286 A 1
+ATOM 401 N N . ALA Axp A 60 ? 7.16 12.821 23.255 1 48.97 ? 287 A 1
+ATOM 402 C CA . ALA Axp A 60 ? 6.622 11.656 22.519 1 48.44 ? 287 A 1
+ATOM 403 C C . ALA Axp A 60 ? 5.204 11.864 21.953 1 48.12 ? 287 A 1
+ATOM 404 O O . ALA Axp A 60 ? 4.927 11.491 20.806 1 47.18 ? 287 A 1
+ATOM 405 C CB . ALA Axp A 60 ? 6.666 10.396 23.415 1 48.61 ? 287 A 1
+ATOM 406 N N . ALA Axp A 61 ? 4.332 12.469 22.784 1 48.1 ? 288 A 1
+ATOM 407 C CA . ALA Axp A 61 ? 2.94 12.819 22.443 1 47.68 ? 288 A 1
+ATOM 408 C C . ALA Axp A 61 ? 2.92 13.765 21.27 1 47.34 ? 288 A 1
+ATOM 409 O O . ALA Axp A 61 ? 2.17 13.557 20.328 1 47.42 ? 288 A 1
+ATOM 410 C CB . ALA Axp A 61 ? 2.226 13.444 23.633 1 47.22 ? 288 A 1
+ATOM 411 N N . VAL Axp A 62 ? 3.766 14.796 21.332 1 47.85 ? 289 A 1
+ATOM 412 C CA . VAL Axp A 62 ? 3.887 15.822 20.266 1 47.79 ? 289 A 1
+ATOM 413 C C . VAL Axp A 62 ? 4.324 15.177 18.96 1 47.65 ? 289 A 1
+ATOM 414 O O . VAL Axp A 62 ? 3.764 15.424 17.908 1 46.21 ? 289 A 1
+ATOM 415 C CB . VAL Axp A 62 ? 4.9 16.928 20.663 1 47.03 ? 289 A 1
+ATOM 416 C CG1 . VAL Axp A 62 ? 5.272 17.811 19.486 1 46.86 ? 289 A 1
+ATOM 417 C CG2 . VAL Axp A 62 ? 4.315 17.759 21.737 1 47.77 ? 289 A 1
+ATOM 418 N N . MET Axp A 63 ? 5.352 14.348 19.062 1 48.81 ? 290 A 1
+ATOM 419 C CA . MET Axp A 63 ? 5.922 13.695 17.907 1 49.91 ? 290 A 1
+ATOM 420 C C . MET Axp A 63 ? 4.898 12.829 17.202 1 50.71 ? 290 A 1
+ATOM 421 O O . MET Axp A 63 ? 4.841 12.83 15.964 1 50.92 ? 290 A 1
+ATOM 422 C CB . MET Axp A 63 ? 7.184 12.926 18.302 1 49.88 ? 290 A 1
+ATOM 423 C CG . MET Axp A 63 ? 8.428 13.747 18.103 1 50.31 ? 290 A 1
+ATOM 424 S SD . MET Axp A 63 ? 9.944 12.949 18.625 1 49.88 ? 290 A 1
+ATOM 425 C CE . MET Axp A 63 ? 9.782 13.413 20.304 1 46.73 ? 290 A 1
+ATOM 426 N N . LYS Axp A 64 ? 4.081 12.112 17.987 1 51.85 ? 291 A 1
+ATOM 427 C CA . LYS Axp A 64 ? 2.905 11.352 17.454 1 52.11 ? 291 A 1
+ATOM 428 C C . LYS Axp A 64 ? 1.98 12.186 16.566 1 51.61 ? 291 A 1
+ATOM 429 O O . LYS Axp A 64 ? 1.369 11.656 15.63 1 51.88 ? 291 A 1
+ATOM 430 C CB . LYS Axp A 64 ? 2.08 10.73 18.607 1 52.44 ? 291 A 1
+ATOM 431 C CG . LYS Axp A 64 ? 2.789 9.57 19.372 1 53.01 ? 291 A 1
+ATOM 432 C CD . LYS Axp A 64 ? 2.014 9.083 20.624 1 53.06 ? 291 A 1
+ATOM 433 C CE . LYS Axp A 64 ? 2.748 7.879 21.306 1 53.26 ? 291 A 1
+ATOM 434 N NZ . LYS Axp A 64 ? 2.546 7.897 22.803 1 55.29 ? 291 A 1
+ATOM 435 N N . GLU Axp A 65 ? 1.869 13.482 16.861 1 50.95 ? 292 A 1
+ATOM 436 C CA . GLU Axp A 65 ? 0.94 14.376 16.155 1 51.32 ? 292 A 1
+ATOM 437 C C . GLU Axp A 65 ? 1.441 14.977 14.81 1 50.52 ? 292 A 1
+ATOM 438 O O . GLU Axp A 65 ? 0.646 15.592 14.05 1 50.38 ? 292 A 1
+ATOM 439 C CB . GLU Axp A 65 ? 0.465 15.518 17.072 1 52.12 ? 292 A 1
+ATOM 440 C CG . GLU Axp A 65 ? -0.142 15.151 18.456 1 56 ? 292 A 1
+ATOM 441 C CD . GLU Axp A 65 ? -0.89 13.821 18.478 1 64.81 ? 292 A 1
+ATOM 442 O OE1 . GLU Axp A 65 ? -1.71 13.617 17.525 1 66.69 ? 292 A 1
+ATOM 443 O OE2 . GLU Axp A 65 ? -0.653 12.991 19.443 1 64.66 ? 292 A 1
+ATOM 444 N N . ILE Axp A 66 ? 2.736 14.807 14.524 1 49.05 ? 293 A 1
+ATOM 445 C CA . ILE Axp A 66 ? 3.374 15.486 13.395 1 47.9 ? 293 A 1
+ATOM 446 C C . ILE Axp A 66 ? 4.089 14.521 12.472 1 47.16 ? 293 A 1
+ATOM 447 O O . ILE Axp A 66 ? 4.756 13.598 12.934 1 46.8 ? 293 A 1
+ATOM 448 C CB . ILE Axp A 66 ? 4.29 16.734 13.829 1 48.42 ? 293 A 1
+ATOM 449 C CG1 . ILE Axp A 66 ? 5.654 16.332 14.389 1 48.78 ? 293 A 1
+ATOM 450 C CG2 . ILE Axp A 66 ? 3.58 17.622 14.848 1 47.25 ? 293 A 1
+ATOM 451 C CD1 . ILE Axp A 66 ? 6.203 17.365 15.425 1 46.94 ? 293 A 1
+ATOM 452 N N . LYS Axp A 67 ? 3.924 14.747 11.164 1 45.89 ? 294 A 1
+ATOM 453 C CA . LYS Axp A 67 ? 4.464 13.871 10.116 1 44.88 ? 294 A 1
+ATOM 454 C C . LYS Axp A 67 ? 4.534 14.671 8.852 1 44 ? 294 A 1
+ATOM 455 O O . LYS Axp A 67 ? 3.567 15.292 8.441 1 44.09 ? 294 A 1
+ATOM 456 C CB . LYS Axp A 67 ? 3.573 12.642 9.851 1 46.47 ? 294 A 1
+ATOM 457 N N . HIS Axp A 68 ? 5.707 14.659 8.235 1 43.3 ? 295 A 1
+ATOM 458 C CA . HIS Axp A 68 ? 6.011 15.514 7.101 1 40.3 ? 295 A 1
+ATOM 459 C C . HIS Axp A 68 ? 7.335 14.99 6.58 1 40.56 ? 295 A 1
+ATOM 460 O O . HIS Axp A 68 ? 8.138 14.508 7.379 1 39.51 ? 295 A 1
+ATOM 461 C CB . HIS Axp A 68 ? 6.181 16.936 7.573 1 39.17 ? 295 A 1
+ATOM 462 C CG . HIS Axp A 68 ? 6.47 17.889 6.468 1 35.66 ? 295 A 1
+ATOM 463 N ND1 . HIS Axp A 68 ? 5.492 18.651 5.882 1 30.98 ? 295 A 1
+ATOM 464 C CD2 . HIS Axp A 68 ? 7.617 18.17 5.806 1 31.36 ? 295 A 1
+ATOM 465 C CE1 . HIS Axp A 68 ? 6.025 19.393 4.932 1 26.8 ? 295 A 1
+ATOM 466 N NE2 . HIS Axp A 68 ? 7.306 19.097 4.846 1 31.1 ? 295 A 1
+ATOM 467 N N . PRO Axp A 69 ? 7.55 15.036 5.234 1 40.47 ? 296 A 1
+ATOM 468 C CA . PRO Axp A 69 ? 8.798 14.585 4.645 1 40.59 ? 296 A 1
+ATOM 469 C C . PRO Axp A 69 ? 10.052 15.258 5.246 1 40.44 ? 296 A 1
+ATOM 470 O O . PRO Axp A 69 ? 11.134 14.692 5.189 1 40.87 ? 296 A 1
+ATOM 471 C CB . PRO Axp A 69 ? 8.653 15.007 3.173 1 40.69 ? 296 A 1
+ATOM 472 C CG . PRO Axp A 69 ? 7.264 15.152 2.927 1 38.66 ? 296 A 1
+ATOM 473 C CD . PRO Axp A 69 ? 6.597 15.485 4.199 1 40.42 ? 296 A 1
+ATOM 474 N N . ASN Axp A 70 ? 9.898 16.466 5.796 1 40.36 ? 297 A 1
+ATOM 475 C CA . ASN Axp A 70 ? 11.029 17.274 6.283 1 38.89 ? 297 A 1
+ATOM 476 C C . ASN Axp A 70 ? 11.027 17.445 7.806 1 38.83 ? 297 A 1
+ATOM 477 O O . ASN Axp A 70 ? 11.58 18.389 8.326 1 38.7 ? 297 A 1
+ATOM 478 C CB . ASN Axp A 70 ? 11.047 18.607 5.538 1 38.25 ? 297 A 1
+ATOM 479 C CG . ASN Axp A 70 ? 11.158 18.417 4.024 1 37.86 ? 297 A 1
+ATOM 480 O OD1 . ASN Axp A 70 ? 10.251 18.74 3.27 1 37.53 ? 297 A 1
+ATOM 481 N ND2 . ASN Axp A 70 ? 12.269 17.857 3.587 1 39.29 ? 297 A 1
+ATOM 482 N N . LEU Axp A 71 ? 10.37 16.54 8.522 1 38.46 ? 298 A 1
+ATOM 483 C CA . LEU Axp A 71 ? 10.461 16.557 9.949 1 39.25 ? 298 A 1
+ATOM 484 C C . LEU Axp A 71 ? 11.043 15.246 10.331 1 40.44 ? 298 A 1
+ATOM 485 O O . LEU Axp A 71 ? 10.657 14.232 9.772 1 40.7 ? 298 A 1
+ATOM 486 C CB . LEU Axp A 71 ? 9.092 16.786 10.601 1 39.05 ? 298 A 1
+ATOM 487 C CG . LEU Axp A 71 ? 8.872 18.292 10.757 1 38.37 ? 298 A 1
+ATOM 488 C CD1 . LEU Axp A 71 ? 7.407 18.789 10.687 1 37.65 ? 298 A 1
+ATOM 489 C CD2 . LEU Axp A 71 ? 9.566 18.732 12.045 1 38.14 ? 298 A 1
+ATOM 490 N N . VAL Axp A 72 ? 11.996 15.227 11.256 1 41.38 ? 299 A 1
+ATOM 491 C CA . VAL Axp A 72 ? 12.495 13.932 11.679 1 42.87 ? 299 A 1
+ATOM 492 C C . VAL Axp A 72 ? 11.295 12.985 12.095 1 45.04 ? 299 A 1
+ATOM 493 O O . VAL Axp A 72 ? 10.313 13.401 12.772 1 44.02 ? 299 A 1
+ATOM 494 C CB . VAL Axp A 72 ? 13.664 14.044 12.68 1 41.88 ? 299 A 1
+ATOM 495 C CG1 . VAL Axp A 72 ? 13.165 14.244 14.057 1 43.95 ? 299 A 1
+ATOM 496 C CG2 . VAL Axp A 72 ? 14.534 12.825 12.627 1 41.57 ? 299 A 1
+ATOM 497 N N . GLN Axp A 73 ? 11.398 11.735 11.637 1 46.73 ? 300 A 1
+ATOM 498 C CA . GLN Axp A 73 ? 10.324 10.772 11.724 1 49.52 ? 300 A 1
+ATOM 499 C C . GLN Axp A 73 ? 10.339 9.939 12.975 1 49.9 ? 300 A 1
+ATOM 500 O O . GLN Axp A 73 ? 11.276 9.153 13.206 1 50.26 ? 300 A 1
+ATOM 501 C CB . GLN Axp A 73 ? 10.332 9.849 10.505 1 49.88 ? 300 A 1
+ATOM 502 C CG . GLN Axp A 73 ? 9.033 9.092 10.372 1 55.73 ? 300 A 1
+ATOM 503 C CD . GLN Axp A 73 ? 8.399 9.232 8.987 1 63.49 ? 300 A 1
+ATOM 504 O OE1 . GLN Axp A 73 ? 7.868 10.308 8.603 1 63.61 ? 300 A 1
+ATOM 505 N NE2 . GLN Axp A 73 ? 8.436 8.122 8.221 1 66.78 ? 300 A 1
+ATOM 506 N N . LEU Axp A 74 ? 9.289 10.095 13.774 1 50.88 ? 301 A 1
+ATOM 507 C CA . LEU Axp A 74 ? 9.017 9.146 14.854 1 52.04 ? 301 A 1
+ATOM 508 C C . LEU Axp A 74 ? 8.723 7.767 14.256 1 52.79 ? 301 A 1
+ATOM 509 O O . LEU Axp A 74 ? 8.083 7.646 13.185 1 51.02 ? 301 A 1
+ATOM 510 C CB . LEU Axp A 74 ? 7.83 9.596 15.717 1 52.47 ? 301 A 1
+ATOM 511 C CG . LEU Axp A 74 ? 7.498 8.676 16.896 1 52.22 ? 301 A 1
+ATOM 512 C CD1 . LEU Axp A 74 ? 8.521 8.798 18.001 1 52.4 ? 301 A 1
+ATOM 513 C CD2 . LEU Axp A 74 ? 6.143 9.013 17.428 1 54.49 ? 301 A 1
+ATOM 514 N N . LEU Axp A 75 ? 9.247 6.749 14.929 1 54.13 ? 302 A 1
+ATOM 515 C CA . LEU Axp A 75 ? 9.019 5.345 14.535 1 56.44 ? 302 A 1
+ATOM 516 C C . LEU Axp A 75 ? 8.368 4.57 15.686 1 57.2 ? 302 A 1
+ATOM 517 O O . LEU Axp A 75 ? 7.451 3.778 15.451 1 56.95 ? 302 A 1
+ATOM 518 C CB . LEU Axp A 75 ? 10.296 4.623 14.066 1 56.12 ? 302 A 1
+ATOM 519 C CG . LEU Axp A 75 ? 11.211 5.112 12.937 1 55.88 ? 302 A 1
+ATOM 520 C CD1 . LEU Axp A 75 ? 12.584 4.477 13.148 1 54.62 ? 302 A 1
+ATOM 521 C CD2 . LEU Axp A 75 ? 10.703 4.782 11.557 1 57.15 ? 302 A 1
+ATOM 522 N N . GLY Axp A 76 ? 8.848 4.807 16.907 1 58.15 ? 303 A 1
+ATOM 523 C CA . GLY Axp A 76 ? 8.22 4.28 18.097 1 60.56 ? 303 A 1
+ATOM 524 C C . GLY Axp A 76 ? 8.705 4.922 19.365 1 62.74 ? 303 A 1
+ATOM 525 O O . GLY Axp A 76 ? 9.591 5.767 19.331 1 62.94 ? 303 A 1
+ATOM 526 N N . VAL Axp A 77 ? 8.107 4.517 20.487 1 65.26 ? 304 A 1
+ATOM 527 C CA . VAL Axp A 77 ? 8.515 4.94 21.844 1 67.71 ? 304 A 1
+ATOM 528 C C . VAL Axp A 77 ? 8.475 3.703 22.745 1 69.44 ? 304 A 1
+ATOM 529 O O . VAL Axp A 77 ? 7.931 2.67 22.346 1 70.36 ? 304 A 1
+ATOM 530 C CB . VAL Axp A 77 ? 7.598 6.085 22.441 1 68.03 ? 304 A 1
+ATOM 531 C CG1 . VAL Axp A 77 ? 7.323 7.192 21.401 1 67.19 ? 304 A 1
+ATOM 532 C CG2 . VAL Axp A 77 ? 6.256 5.535 23.034 1 68.2 ? 304 A 1
+ATOM 533 N N . CYS Axp A 78 ? 9.055 3.796 23.944 1 71.37 ? 305 A 1
+ATOM 534 C CA . CYS Axp A 78 ? 8.967 2.72 24.953 1 72.67 ? 305 A 1
+ATOM 535 C C . CYS Axp A 78 ? 8.643 3.375 26.285 1 74.01 ? 305 A 1
+ATOM 536 O O . CYS Axp A 78 ? 9.541 3.679 27.081 1 74.58 ? 305 A 1
+ATOM 537 C CB . CYS Axp A 78 ? 10.27 1.893 25.042 1 72.29 ? 305 A 1
+ATOM 538 S SG . CYS Axp A 78 ? 10.69 0.964 23.525 1 72.89 ? 305 A 1
+ATOM 539 N N . THR Axp A 79 ? 7.358 3.615 26.525 1 75.76 ? 306 A 1
+ATOM 540 C CA . THR Axp A 79 ? 6.965 4.406 27.694 1 77.67 ? 306 A 1
+ATOM 541 C C . THR Axp A 79 ? 5.935 3.77 28.65 1 78.79 ? 306 A 1
+ATOM 542 O O . THR Axp A 79 ? 5.234 4.485 29.392 1 78.83 ? 306 A 1
+ATOM 543 C CB . THR Axp A 79 ? 6.516 5.825 27.289 1 77.53 ? 306 A 1
+ATOM 544 O OG1 . THR Axp A 79 ? 5.351 5.732 26.466 1 77.85 ? 306 A 1
+ATOM 545 C CG2 . THR Axp A 79 ? 7.624 6.539 26.535 1 77.54 ? 306 A 1
+ATOM 546 N N . ARG Axp A 80 ? 5.851 2.435 28.62 1 80.1 ? 307 A 1
+ATOM 547 C CA . ARG Axp A 80 ? 5.16 1.679 29.664 1 81.17 ? 307 A 1
+ATOM 548 C C . ARG Axp A 80 ? 6.154 1.508 30.83 1 82 ? 307 A 1
+ATOM 549 O O . ARG Axp A 80 ? 5.975 2.102 31.912 1 82.55 ? 307 A 1
+ATOM 550 C CB . ARG Axp A 80 ? 4.642 0.331 29.133 1 80.96 ? 307 A 1
+ATOM 551 N N . GLU Axp A 81 ? 7.225 0.743 30.598 1 82.32 ? 308 A 1
+ATOM 552 C CA . GLU Axp A 81 ? 8.283 0.586 31.6 1 82.47 ? 308 A 1
+ATOM 553 C C . GLU Axp A 81 ? 9.505 1.471 31.288 1 82.47 ? 308 A 1
+ATOM 554 O O . GLU Axp A 81 ? 9.803 1.727 30.115 1 82.43 ? 308 A 1
+ATOM 555 C CB . GLU Axp A 81 ? 8.706 -0.883 31.688 1 82.36 ? 308 A 1
+ATOM 556 N N . PRO Axp A 82 ? 10.196 1.973 32.336 1 82.35 ? 309 A 1
+ATOM 557 C CA . PRO Axp A 82 ? 11.584 2.421 32.113 1 82.15 ? 309 A 1
+ATOM 558 C C . PRO Axp A 82 ? 12.478 1.262 31.61 1 81.83 ? 309 A 1
+ATOM 559 O O . PRO Axp A 82 ? 12.13 0.09 31.817 1 82.56 ? 309 A 1
+ATOM 560 C CB . PRO Axp A 82 ? 12.03 2.927 33.492 1 81.9 ? 309 A 1
+ATOM 561 C CG . PRO Axp A 82 ? 10.732 3.28 34.195 1 82.69 ? 309 A 1
+ATOM 562 C CD . PRO Axp A 82 ? 9.75 2.226 33.719 1 82.46 ? 309 A 1
+ATOM 563 N N . PRO Axp A 83 ? 13.592 1.581 30.904 1 81 ? 310 A 1
+ATOM 564 C CA . PRO Axp A 83 ? 14 2.962 30.575 1 79.67 ? 310 A 1
+ATOM 565 C C . PRO Axp A 83 ? 13.073 3.538 29.477 1 78.08 ? 310 A 1
+ATOM 566 O O . PRO Axp A 83 ? 12.595 2.793 28.576 1 78.2 ? 310 A 1
+ATOM 567 C CB . PRO Axp A 83 ? 15.457 2.812 30.082 1 79.66 ? 310 A 1
+ATOM 568 C CG . PRO Axp A 83 ? 15.808 1.347 30.237 1 80.66 ? 310 A 1
+ATOM 569 C CD . PRO Axp A 83 ? 14.509 0.587 30.313 1 80.91 ? 310 A 1
+ATOM 570 N N . PHE Axp A 84 ? 12.779 4.833 29.577 1 75.66 ? 311 A 1
+ATOM 571 C CA . PHE Axp A 84 ? 11.89 5.469 28.614 1 72.89 ? 311 A 1
+ATOM 572 C C . PHE Axp A 84 ? 12.679 5.766 27.344 1 70.71 ? 311 A 1
+ATOM 573 O O . PHE Axp A 84 ? 13.757 6.359 27.408 1 70.43 ? 311 A 1
+ATOM 574 C CB . PHE Axp A 84 ? 11.248 6.723 29.215 1 73.4 ? 311 A 1
+ATOM 575 C CG . PHE Axp A 84 ? 10.188 6.434 30.264 1 73.84 ? 311 A 1
+ATOM 576 C CD1 . PHE Axp A 84 ? 10.02 7.279 31.353 1 75.46 ? 311 A 1
+ATOM 577 C CD2 . PHE Axp A 84 ? 9.343 5.326 30.151 1 75.32 ? 311 A 1
+ATOM 578 C CE1 . PHE Axp A 84 ? 9.022 7.022 32.326 1 76.29 ? 311 A 1
+ATOM 579 C CE2 . PHE Axp A 84 ? 8.353 5.049 31.121 1 75.35 ? 311 A 1
+ATOM 580 C CZ . PHE Axp A 84 ? 8.195 5.904 32.211 1 75.05 ? 311 A 1
+ATOM 581 N N . TYR Axp A 85 ? 12.161 5.293 26.211 1 67.63 ? 312 A 1
+ATOM 582 C CA . TYR Axp A 85 ? 12.764 5.517 24.91 1 65.2 ? 312 A 1
+ATOM 583 C C . TYR Axp A 85 ? 11.868 6.399 24.06 1 63.21 ? 312 A 1
+ATOM 584 O O . TYR Axp A 85 ? 10.642 6.442 24.284 1 62.66 ? 312 A 1
+ATOM 585 C CB . TYR Axp A 85 ? 12.92 4.205 24.13 1 65.66 ? 312 A 1
+ATOM 586 C CG . TYR Axp A 85 ? 13.998 3.231 24.579 1 66.06 ? 312 A 1
+ATOM 587 C CD1 . TYR Axp A 85 ? 14.241 2.063 23.841 1 65.64 ? 312 A 1
+ATOM 588 C CD2 . TYR Axp A 85 ? 14.763 3.455 25.728 1 65.95 ? 312 A 1
+ATOM 589 C CE1 . TYR Axp A 85 ? 15.208 1.149 24.233 1 64.55 ? 312 A 1
+ATOM 590 C CE2 . TYR Axp A 85 ? 15.724 2.541 26.129 1 65.37 ? 312 A 1
+ATOM 591 C CZ . TYR Axp A 85 ? 15.941 1.402 25.371 1 65.39 ? 312 A 1
+ATOM 592 O OH . TYR Axp A 85 ? 16.907 0.503 25.761 1 68.38 ? 312 A 1
+ATOM 593 N N . ILE Axp A 86 ? 12.491 7.086 23.085 1 60.08 ? 313 A 1
+ATOM 594 C CA . ILE Axp A 86 ? 11.801 7.594 21.884 1 57.14 ? 313 A 1
+ATOM 595 C C . ILE Axp A 86 ? 12.705 7.285 20.707 1 55.91 ? 313 A 1
+ATOM 596 O O . ILE Axp A 86 ? 13.924 7.488 20.783 1 55.63 ? 313 A 1
+ATOM 597 C CB . ILE Axp A 86 ? 11.52 9.11 21.913 1 56.7 ? 313 A 1
+ATOM 598 C CG1 . ILE Axp A 86 ? 10.459 9.463 22.94 1 55.69 ? 313 A 1
+ATOM 599 C CG2 . ILE Axp A 86 ? 11.085 9.599 20.54 1 56.74 ? 313 A 1
+ATOM 600 C CD1 . ILE Axp A 86 ? 10.312 10.938 23.169 1 55.63 ? 313 A 1
+ATOM 601 N N . ILE Axp A 87 ? 12.096 6.808 19.622 1 54.17 ? 314 A 1
+ATOM 602 C CA . ILE Axp A 87 ? 12.801 6.183 18.519 1 52.2 ? 314 A 1
+ATOM 603 C C . ILE Axp A 87 ? 12.48 6.827 17.166 1 51.41 ? 314 A 1
+ATOM 604 O O . ILE Axp A 87 ? 11.349 6.764 16.702 1 49.64 ? 314 A 1
+ATOM 605 C CB . ILE Axp A 87 ? 12.51 4.633 18.478 1 52.8 ? 314 A 1
+ATOM 606 C CG1 . ILE Axp A 87 ? 13.043 3.95 19.757 1 52.52 ? 314 A 1
+ATOM 607 C CG2 . ILE Axp A 87 ? 13.166 3.942 17.241 1 50.97 ? 314 A 1
+ATOM 608 C CD1 . ILE Axp A 87 ? 12.1 2.949 20.327 1 53.35 ? 314 A 1
+ATOM 609 N N . THR Axp A 88 ? 13.5 7.406 16.518 1 50.45 ? 315 A 1
+ATOM 610 C CA . THR Axp A 88 ? 13.296 7.966 15.179 1 50.19 ? 315 A 1
+ATOM 611 C C . THR Axp A 88 ? 14.201 7.353 14.131 1 50.04 ? 315 A 1
+ATOM 612 O O . THR Axp A 88 ? 15.1 6.595 14.453 1 49.84 ? 315 A 1
+ATOM 613 C CB . THR Axp A 88 ? 13.498 9.509 15.116 1 50.06 ? 315 A 1
+ATOM 614 O OG1 . THR Axp A 88 ? 14.889 9.816 15.321 1 48.07 ? 315 A 1
+ATOM 615 C CG2 . THR Axp A 88 ? 12.57 10.243 16.121 1 47.51 ? 315 A 1
+ATOM 616 N N . GLU Axp A 89 ? 13.961 7.726 12.878 1 49.59 ? 316 A 1
+ATOM 617 C CA . GLU Axp A 89 ? 14.88 7.408 11.782 1 50.78 ? 316 A 1
+ATOM 618 C C . GLU Axp A 89 ? 16.298 7.964 12.091 1 51.06 ? 316 A 1
+ATOM 619 O O . GLU Axp A 89 ? 16.473 8.836 12.965 1 52.4 ? 316 A 1
+ATOM 620 C CB . GLU Axp A 89 ? 14.344 7.963 10.442 1 50.05 ? 316 A 1
+ATOM 621 C CG . GLU Axp A 89 ? 14.504 9.449 10.337 1 49.98 ? 316 A 1
+ATOM 622 C CD . GLU Axp A 89 ? 13.746 10.039 9.2 1 53.87 ? 316 A 1
+ATOM 623 O OE1 . GLU Axp A 89 ? 12.959 10.974 9.453 1 55.22 ? 316 A 1
+ATOM 624 O OE2 . GLU Axp A 89 ? 13.929 9.588 8.049 1 54.79 ? 316 A 1
+ATOM 625 N N . PHE Axp A 90 ? 17.295 7.449 11.399 1 50.74 ? 317 A 1
+ATOM 626 C CA . PHE Axp A 90 ? 18.655 7.862 11.634 1 51.26 ? 317 A 1
+ATOM 627 C C . PHE Axp A 90 ? 19.062 8.474 10.325 1 50.55 ? 317 A 1
+ATOM 628 O O . PHE Axp A 90 ? 18.836 7.869 9.259 1 50.38 ? 317 A 1
+ATOM 629 C CB . PHE Axp A 90 ? 19.551 6.67 11.999 1 52.14 ? 317 A 1
+ATOM 630 C CG . PHE Axp A 90 ? 21.036 6.909 11.749 1 54.7 ? 317 A 1
+ATOM 631 C CD1 . PHE Axp A 90 ? 21.864 7.388 12.762 1 56.87 ? 317 A 1
+ATOM 632 C CD2 . PHE Axp A 90 ? 21.6 6.65 10.494 1 57.62 ? 317 A 1
+ATOM 633 C CE1 . PHE Axp A 90 ? 23.219 7.62 12.523 1 57.11 ? 317 A 1
+ATOM 634 C CE2 . PHE Axp A 90 ? 22.948 6.871 10.259 1 57.95 ? 317 A 1
+ATOM 635 C CZ . PHE Axp A 90 ? 23.754 7.359 11.279 1 57.03 ? 317 A 1
+ATOM 636 N N . MET Axp A 91 ? 19.652 9.668 10.399 1 49.6 ? 318 A 1
+ATOM 637 C CA . MET Axp A 91 ? 20.028 10.404 9.18 1 49.65 ? 318 A 1
+ATOM 638 C C . MET Axp A 91 ? 21.52 10.344 8.9 1 49.46 ? 318 A 1
+ATOM 639 O O . MET Axp A 91 ? 22.317 10.826 9.705 1 50.37 ? 318 A 1
+ATOM 640 C CB . MET Axp A 91 ? 19.45 11.818 9.212 1 49.13 ? 318 A 1
+ATOM 641 C CG . MET Axp A 91 ? 17.912 11.763 9.312 1 47.42 ? 318 A 1
+ATOM 642 S SD . MET Axp A 91 ? 17.241 12.123 7.721 1 50.7 ? 318 A 1
+ATOM 643 C CE . MET Axp A 91 ? 16.827 10.502 7.029 1 53.18 ? 318 A 1
+ATOM 644 N N . THR Axp A 92 ? 21.882 9.753 7.758 1 49.14 ? 319 A 1
+ATOM 645 C CA . THR Axp A 92 ? 23.289 9.376 7.45 1 49.24 ? 319 A 1
+ATOM 646 C C . THR Axp A 92 ? 24.325 10.445 7.647 1 47.1 ? 319 A 1
+ATOM 647 O O . THR Axp A 92 ? 25.377 10.176 8.23 1 46.74 ? 319 A 1
+ATOM 648 C CB . THR Axp A 92 ? 23.469 8.928 6.013 1 49.93 ? 319 A 1
+ATOM 649 O OG1 . THR Axp A 92 ? 22.393 8.064 5.667 1 54.14 ? 319 A 1
+ATOM 650 C CG2 . THR Axp A 92 ? 24.772 8.146 5.881 1 52.77 ? 319 A 1
+ATOM 651 N N . TYR Axp A 93 ? 24.019 11.652 7.157 1 44.88 ? 320 A 1
+ATOM 652 C CA . TYR Axp A 93 ? 24.994 12.733 7.18 1 42.2 ? 320 A 1
+ATOM 653 C C . TYR Axp A 93 ? 25.046 13.581 8.441 1 39.82 ? 320 A 1
+ATOM 654 O O . TYR Axp A 93 ? 25.886 14.436 8.543 1 39.16 ? 320 A 1
+ATOM 655 C CB . TYR Axp A 93 ? 24.964 13.536 5.887 1 43.1 ? 320 A 1
+ATOM 656 C CG . TYR Axp A 93 ? 25.376 12.665 4.726 1 43.96 ? 320 A 1
+ATOM 657 C CD1 . TYR Axp A 93 ? 24.422 12.108 3.886 1 45.37 ? 320 A 1
+ATOM 658 C CD2 . TYR Axp A 93 ? 26.724 12.321 4.519 1 45.9 ? 320 A 1
+ATOM 659 C CE1 . TYR Axp A 93 ? 24.794 11.282 2.833 1 47 ? 320 A 1
+ATOM 660 C CE2 . TYR Axp A 93 ? 27.114 11.475 3.462 1 45.87 ? 320 A 1
+ATOM 661 C CZ . TYR Axp A 93 ? 26.143 10.98 2.627 1 46.48 ? 320 A 1
+ATOM 662 O OH . TYR Axp A 93 ? 26.484 10.167 1.583 1 47.6 ? 320 A 1
+ATOM 663 N N . GLY Axp A 94 ? 24.175 13.288 9.414 1 38.5 ? 321 A 1
+ATOM 664 C CA . GLY Axp A 94 ? 24.159 13.94 10.732 1 34.06 ? 321 A 1
+ATOM 665 C C . GLY Axp A 94 ? 23.592 15.331 10.711 1 32.92 ? 321 A 1
+ATOM 666 O O . GLY Axp A 94 ? 22.796 15.678 9.833 1 31.84 ? 321 A 1
+ATOM 667 N N . ASN Axp A 95 ? 23.996 16.143 11.694 1 33.29 ? 322 A 1
+ATOM 668 C CA . ASN Axp A 95 ? 23.482 17.523 11.792 1 32.51 ? 322 A 1
+ATOM 669 C C . ASN Axp A 95 ? 23.99 18.429 10.669 1 31.96 ? 322 A 1
+ATOM 670 O O . ASN Axp A 95 ? 25.129 18.291 10.166 1 32.37 ? 322 A 1
+ATOM 671 C CB . ASN Axp A 95 ? 23.642 18.142 13.182 1 31.75 ? 322 A 1
+ATOM 672 C CG . ASN Axp A 95 ? 24.977 18.738 13.399 1 32.01 ? 322 A 1
+ATOM 673 O OD1 . ASN Axp A 95 ? 25.88 18.114 13.96 1 34.42 ? 322 A 1
+ATOM 674 N ND2 . ASN Axp A 95 ? 25.138 19.957 12.965 1 31.7 ? 322 A 1
+ATOM 675 N N . LEU Axp A 96 ? 23.085 19.313 10.257 1 30.49 ? 323 A 1
+ATOM 676 C CA . LEU Axp A 96 ? 23.277 20.261 9.182 1 28.24 ? 323 A 1
+ATOM 677 C C . LEU Axp A 96 ? 24.442 21.213 9.379 1 27.6 ? 323 A 1
+ATOM 678 O O . LEU Axp A 96 ? 25.141 21.51 8.421 1 27.78 ? 323 A 1
+ATOM 679 C CB . LEU Axp A 96 ? 21.97 21.047 8.963 1 27.8 ? 323 A 1
+ATOM 680 C CG . LEU Axp A 96 ? 22.019 22.079 7.829 1 29.47 ? 323 A 1
+ATOM 681 C CD1 . LEU Axp A 96 ? 22.39 21.423 6.363 1 23.11 ? 323 A 1
+ATOM 682 C CD2 . LEU Axp A 96 ? 20.778 23.007 7.823 1 24.79 ? 323 A 1
+ATOM 683 N N . LEU Axp A 97 ? 24.634 21.74 10.59 1 27.28 ? 324 A 1
+ATOM 684 C CA . LEU Axp A 97 ? 25.719 22.723 10.874 1 26.18 ? 324 A 1
+ATOM 685 C C . LEU Axp A 97 ? 27.097 22.179 10.49 1 27.57 ? 324 A 1
+ATOM 686 O O . LEU Axp A 97 ? 27.854 22.839 9.75 1 28.11 ? 324 A 1
+ATOM 687 C CB . LEU Axp A 97 ? 25.726 23.134 12.371 1 25.77 ? 324 A 1
+ATOM 688 C CG . LEU Axp A 97 ? 26.663 24.325 12.667 1 25.76 ? 324 A 1
+ATOM 689 C CD1 . LEU Axp A 97 ? 26.439 25.58 11.708 1 20.3 ? 324 A 1
+ATOM 690 C CD2 . LEU Axp A 97 ? 26.615 24.712 14.13 1 25.03 ? 324 A 1
+ATOM 691 N N . ASP Axp A 98 ? 27.417 20.99 11.018 1 28.08 ? 325 A 1
+ATOM 692 C CA . ASP Axp A 98 ? 28.643 20.253 10.701 1 30.84 ? 325 A 1
+ATOM 693 C C . ASP Axp A 98 ? 28.645 19.876 9.24 1 31.86 ? 325 A 1
+ATOM 694 O O . ASP Axp A 98 ? 29.654 20.074 8.577 1 33.57 ? 325 A 1
+ATOM 695 C CB . ASP Axp A 98 ? 28.818 18.983 11.564 1 29.96 ? 325 A 1
+ATOM 696 C CG . ASP Axp A 98 ? 28.941 19.302 13.063 1 34.88 ? 325 A 1
+ATOM 697 O OD1 . ASP Axp A 98 ? 29.383 20.437 13.443 1 34.91 ? 325 A 1
+ATOM 698 O OD2 . ASP Axp A 98 ? 28.581 18.421 13.874 1 37.42 ? 325 A 1
+ATOM 699 N N . TYR Axp A 99 ? 27.527 19.364 8.719 1 31.76 ? 326 A 1
+ATOM 700 C CA . TYR Axp A 99 ? 27.456 19.051 7.299 1 30.87 ? 326 A 1
+ATOM 701 C C . TYR Axp A 99 ? 27.923 20.206 6.43 1 30.48 ? 326 A 1
+ATOM 702 O O . TYR Axp A 99 ? 28.756 20.011 5.526 1 31.45 ? 326 A 1
+ATOM 703 C CB . TYR Axp A 99 ? 26.05 18.647 6.9 1 32.84 ? 326 A 1
+ATOM 704 C CG . TYR Axp A 99 ? 25.963 18.278 5.432 1 35.71 ? 326 A 1
+ATOM 705 C CD1 . TYR Axp A 99 ? 26.373 16.99 4.994 1 35.86 ? 326 A 1
+ATOM 706 C CD2 . TYR Axp A 99 ? 25.565 19.216 4.473 1 35 ? 326 A 1
+ATOM 707 C CE1 . TYR Axp A 99 ? 26.331 16.631 3.68 1 35.43 ? 326 A 1
+ATOM 708 C CE2 . TYR Axp A 99 ? 25.545 18.864 3.109 1 37.6 ? 326 A 1
+ATOM 709 C CZ . TYR Axp A 99 ? 25.909 17.547 2.739 1 37.14 ? 326 A 1
+ATOM 710 O OH . TYR Axp A 99 ? 25.888 17.152 1.431 1 38.07 ? 326 A 1
+ATOM 711 N N . LEU Axp A 100 ? 27.429 21.411 6.704 1 28.62 ? 327 A 1
+ATOM 712 C CA . LEU Axp A 100 ? 27.793 22.589 5.924 1 27.43 ? 327 A 1
+ATOM 713 C C . LEU Axp A 100 ? 29.274 22.914 6.064 1 27.88 ? 327 A 1
+ATOM 714 O O . LEU Axp A 100 ? 29.89 23.36 5.124 1 29.58 ? 327 A 1
+ATOM 715 C CB . LEU Axp A 100 ? 26.953 23.812 6.358 1 26.03 ? 327 A 1
+ATOM 716 C CG . LEU Axp A 100 ? 25.46 23.908 6.021 1 25.27 ? 327 A 1
+ATOM 717 C CD1 . LEU Axp A 100 ? 24.719 24.981 6.931 1 20.03 ? 327 A 1
+ATOM 718 C CD2 . LEU Axp A 100 ? 25.225 24.128 4.547 1 18.09 ? 327 A 1
+ATOM 719 N N . ARG Axp A 101 ? 29.86 22.705 7.244 1 29.09 ? 328 A 1
+ATOM 720 C CA . ARG Axp A 101 ? 31.262 23.142 7.505 1 28 ? 328 A 1
+ATOM 721 C C . ARG Axp A 101 ? 32.163 22.128 6.841 1 28.55 ? 328 A 1
+ATOM 722 O O . ARG Axp A 101 ? 33.252 22.45 6.345 1 28.82 ? 328 A 1
+ATOM 723 C CB . ARG Axp A 101 ? 31.576 23.24 9.023 1 28.54 ? 328 A 1
+ATOM 724 C CG . ARG Axp A 101 ? 30.838 24.337 9.777 1 27.24 ? 328 A 1
+ATOM 725 C CD . ARG Axp A 101 ? 30.802 24.218 11.299 1 26.44 ? 328 A 1
+ATOM 726 N NE . ARG Axp A 101 ? 30.288 25.507 11.815 1 32.57 ? 328 A 1
+ATOM 727 C CZ . ARG Axp A 101 ? 30.221 25.88 13.1 1 30.68 ? 328 A 1
+ATOM 728 N NH1 . ARG Axp A 101 ? 30.641 25.059 14.054 1 28.02 ? 328 A 1
+ATOM 729 N NH2 . ARG Axp A 101 ? 29.744 27.079 13.417 1 23.99 ? 328 A 1
+ATOM 730 N N . GLU Axp A 102 ? 31.663 20.903 6.746 1 29.61 ? 329 A 1
+ATOM 731 C CA . GLU Axp A 102 ? 32.499 19.775 6.329 1 30.94 ? 329 A 1
+ATOM 732 C C . GLU Axp A 102 ? 32.304 19.389 4.893 1 31.22 ? 329 A 1
+ATOM 733 O O . GLU Axp A 102 ? 33.064 18.612 4.381 1 34.03 ? 329 A 1
+ATOM 734 C CB . GLU Axp A 102 ? 32.247 18.563 7.226 1 30.48 ? 329 A 1
+ATOM 735 C CG . GLU Axp A 102 ? 32.868 18.726 8.592 1 32.19 ? 329 A 1
+ATOM 736 C CD . GLU Axp A 102 ? 32.361 17.729 9.573 1 39.81 ? 329 A 1
+ATOM 737 O OE1 . GLU Axp A 102 ? 31.683 16.733 9.18 1 42.62 ? 329 A 1
+ATOM 738 O OE2 . GLU Axp A 102 ? 32.646 17.951 10.762 1 43.98 ? 329 A 1
+ATOM 739 N N . CYS Axp A 103 ? 31.311 19.942 4.227 1 31.3 ? 330 A 1
+ATOM 740 C CA . CYS Axp A 103 ? 30.964 19.539 2.857 1 31.13 ? 330 A 1
+ATOM 741 C C . CYS Axp A 103 ? 31.944 19.95 1.7 1 30.54 ? 330 A 1
+ATOM 742 O O . CYS Axp A 103 ? 32.779 20.853 1.815 1 29.37 ? 330 A 1
+ATOM 743 C CB . CYS Axp A 103 ? 29.537 20.026 2.534 1 29.24 ? 330 A 1
+ATOM 744 S SG . CYS Axp A 103 ? 29.573 21.781 2.112 1 32.56 ? 330 A 1
+ATOM 745 N N . ASN Axp A 104 ? 31.73 19.297 0.561 1 31.42 ? 331 A 1
+ATOM 746 C CA . ASN Axp A 104 ? 32.376 19.574 -0.709 1 31.16 ? 331 A 1
+ATOM 747 C C . ASN Axp A 104 ? 31.492 20.631 -1.254 1 31.35 ? 331 A 1
+ATOM 748 O O . ASN Axp A 104 ? 30.326 20.341 -1.647 1 31.89 ? 331 A 1
+ATOM 749 C CB . ASN Axp A 104 ? 32.357 18.296 -1.572 1 31.16 ? 331 A 1
+ATOM 750 C CG . ASN Axp A 104 ? 32.684 18.531 -3.066 1 32.7 ? 331 A 1
+ATOM 751 O OD1 . ASN Axp A 104 ? 32.882 19.664 -3.525 1 32.29 ? 331 A 1
+ATOM 752 N ND2 . ASN Axp A 104 ? 32.74 17.442 -3.818 1 26.62 ? 331 A 1
+ATOM 753 N N . ARG Axp A 105 ? 32.031 21.856 -1.275 1 30.33 ? 332 A 1
+ATOM 754 C CA . ARG Axp A 105 ? 31.281 23.011 -1.713 1 30.56 ? 332 A 1
+ATOM 755 C C . ARG Axp A 105 ? 30.991 23 -3.197 1 32.05 ? 332 A 1
+ATOM 756 O O . ARG Axp A 105 ? 30.213 23.877 -3.643 1 32.33 ? 332 A 1
+ATOM 757 C CB . ARG Axp A 105 ? 31.987 24.329 -1.356 1 30.58 ? 332 A 1
+ATOM 758 C CG . ARG Axp A 105 ? 32.149 24.546 0.14 1 30.81 ? 332 A 1
+ATOM 759 C CD . ARG Axp A 105 ? 32.633 25.92 0.439 1 31.35 ? 332 A 1
+ATOM 760 N NE . ARG Axp A 105 ? 32.792 26.063 1.883 1 30.97 ? 332 A 1
+ATOM 761 C CZ . ARG Axp A 105 ? 33.179 27.187 2.484 1 32.76 ? 332 A 1
+ATOM 762 N NH1 . ARG Axp A 105 ? 33.395 28.281 1.771 1 32.14 ? 332 A 1
+ATOM 763 N NH2 . ARG Axp A 105 ? 33.357 27.217 3.799 1 32.91 ? 332 A 1
+ATOM 764 N N . GLN Axp A 106 ? 31.651 22.101 -3.971 1 31.26 ? 333 A 1
+ATOM 765 C CA . GLN Axp A 106 ? 31.349 21.996 -5.39 1 32.04 ? 333 A 1
+ATOM 766 C C . GLN Axp A 106 ? 30.097 21.134 -5.527 1 32.22 ? 333 A 1
+ATOM 767 O O . GLN Axp A 106 ? 29.278 21.39 -6.4 1 32.87 ? 333 A 1
+ATOM 768 C CB . GLN Axp A 106 ? 32.461 21.371 -6.238 1 31.85 ? 333 A 1
+ATOM 769 C CG . GLN Axp A 106 ? 33.7 22.22 -6.481 1 34.99 ? 333 A 1
+ATOM 770 C CD . GLN Axp A 106 ? 33.41 23.481 -7.263 1 42.36 ? 333 A 1
+ATOM 771 O OE1 . GLN Axp A 106 ? 32.807 23.427 -8.352 1 48.62 ? 333 A 1
+ATOM 772 N NE2 . GLN Axp A 106 ? 33.82 24.634 -6.716 1 40.81 ? 333 A 1
+ATOM 773 N N . GLU Axp A 107 ? 29.935 20.133 -4.66 1 31.72 ? 334 A 1
+ATOM 774 C CA . GLU Axp A 107 ? 28.687 19.397 -4.591 1 31.4 ? 334 A 1
+ATOM 775 C C . GLU Axp A 107 ? 27.573 20.286 -3.966 1 32.26 ? 334 A 1
+ATOM 776 O O . GLU Axp A 107 ? 26.528 20.554 -4.599 1 31.52 ? 334 A 1
+ATOM 777 C CB . GLU Axp A 107 ? 28.939 18.168 -3.787 1 30.97 ? 334 A 1
+ATOM 778 C CG . GLU Axp A 107 ? 27.811 17.253 -3.597 1 35.53 ? 334 A 1
+ATOM 779 C CD . GLU Axp A 107 ? 28.108 16.25 -2.471 1 44.01 ? 334 A 1
+ATOM 780 O OE1 . GLU Axp A 107 ? 29.287 15.84 -2.292 1 46.28 ? 334 A 1
+ATOM 781 O OE2 . GLU Axp A 107 ? 27.157 15.861 -1.749 1 46.95 ? 334 A 1
+ATOM 782 N N . VAL Axp A 108 ? 27.836 20.804 -2.745 1 32.56 ? 335 A 1
+ATOM 783 C CA . VAL Axp A 108 ? 26.873 21.643 -2.05 1 30.83 ? 335 A 1
+ATOM 784 C C . VAL Axp A 108 ? 27.039 23.076 -2.474 1 31.62 ? 335 A 1
+ATOM 785 O O . VAL Axp A 108 ? 27.624 23.921 -1.78 1 31.19 ? 335 A 1
+ATOM 786 C CB . VAL Axp A 108 ? 26.926 21.438 -0.569 1 30.76 ? 335 A 1
+ATOM 787 C CG1 . VAL Axp A 108 ? 25.757 22.195 0.113 1 27.76 ? 335 A 1
+ATOM 788 C CG2 . VAL Axp A 108 ? 26.888 19.954 -0.298 1 27.75 ? 335 A 1
+ATOM 789 N N . ASN Axp A 109 ? 26.529 23.319 -3.671 1 32.71 ? 336 A 1
+ATOM 790 C CA . ASN Axp A 109 ? 26.597 24.62 -4.322 1 34.35 ? 336 A 1
+ATOM 791 C C . ASN Axp A 109 ? 25.308 25.393 -4.087 1 35.84 ? 336 A 1
+ATOM 792 O O . ASN Axp A 109 ? 24.392 24.9 -3.399 1 36.63 ? 336 A 1
+ATOM 793 C CB . ASN Axp A 109 ? 26.875 24.465 -5.846 1 34.38 ? 336 A 1
+ATOM 794 C CG . ASN Axp A 109 ? 25.754 23.652 -6.597 1 35.58 ? 336 A 1
+ATOM 795 O OD1 . ASN Axp A 109 ? 24.784 23.24 -6.002 1 42.21 ? 336 A 1
+ATOM 796 N ND2 . ASN Axp A 109 ? 25.928 23.411 -7.878 1 36.52 ? 336 A 1
+ATOM 797 N N . ALA Axp A 110 ? 25.276 26.616 -4.638 1 36.95 ? 337 A 1
+ATOM 798 C CA . ALA Axp A 110 ? 24.131 27.516 -4.659 1 38.36 ? 337 A 1
+ATOM 799 C C . ALA Axp A 110 ? 22.743 26.831 -4.716 1 38.53 ? 337 A 1
+ATOM 800 O O . ALA Axp A 110 ? 21.862 27.166 -3.931 1 40.03 ? 337 A 1
+ATOM 801 C CB . ALA Axp A 110 ? 24.277 28.499 -5.862 1 38.14 ? 337 A 1
+ATOM 802 N N . VAL Axp A 111 ? 22.539 25.956 -5.701 1 37.87 ? 338 A 1
+ATOM 803 C CA . VAL Axp A 111 ? 21.27 25.233 -5.921 1 37.08 ? 338 A 1
+ATOM 804 C C . VAL Axp A 111 ? 20.967 24.335 -4.708 1 37.13 ? 338 A 1
+ATOM 805 O O . VAL Axp A 111 ? 19.839 24.3 -4.196 1 38.65 ? 338 A 1
+ATOM 806 C CB . VAL Axp A 111 ? 21.366 24.334 -7.248 1 36.92 ? 338 A 1
+ATOM 807 C CG1 . VAL Axp A 111 ? 20.289 23.249 -7.318 1 36.75 ? 338 A 1
+ATOM 808 C CG2 . VAL Axp A 111 ? 21.317 25.189 -8.45 1 36.87 ? 338 A 1
+ATOM 809 N N . VAL Axp A 112 ? 21.965 23.584 -4.26 1 34.93 ? 339 A 1
+ATOM 810 C CA . VAL Axp A 112 ? 21.778 22.81 -3.053 1 34.25 ? 339 A 1
+ATOM 811 C C . VAL Axp A 112 ? 21.414 23.696 -1.807 1 33.82 ? 339 A 1
+ATOM 812 O O . VAL Axp A 112 ? 20.492 23.375 -1.061 1 33.27 ? 339 A 1
+ATOM 813 C CB . VAL Axp A 112 ? 22.967 21.852 -2.809 1 33.93 ? 339 A 1
+ATOM 814 C CG1 . VAL Axp A 112 ? 22.812 21.155 -1.492 1 32.64 ? 339 A 1
+ATOM 815 C CG2 . VAL Axp A 112 ? 23.154 20.841 -4.022 1 30.99 ? 339 A 1
+ATOM 816 N N . LEU Axp A 113 ? 22.117 24.806 -1.596 1 33.8 ? 340 A 1
+ATOM 817 C CA . LEU Axp A 113 ? 21.83 25.699 -0.438 1 33.33 ? 340 A 1
+ATOM 818 C C . LEU Axp A 113 ? 20.351 26.072 -0.464 1 33.72 ? 340 A 1
+ATOM 819 O O . LEU Axp A 113 ? 19.663 26.116 0.542 1 33.34 ? 340 A 1
+ATOM 820 C CB . LEU Axp A 113 ? 22.728 26.946 -0.496 1 31.57 ? 340 A 1
+ATOM 821 C CG . LEU Axp A 113 ? 24.241 26.609 -0.297 1 31.61 ? 340 A 1
+ATOM 822 C CD1 . LEU Axp A 113 ? 25.012 27.872 -0.209 1 31.06 ? 340 A 1
+ATOM 823 C CD2 . LEU Axp A 113 ? 24.545 25.765 0.922 1 24.85 ? 340 A 1
+ATOM 824 N N . LEU Axp A 114 ? 19.877 26.311 -1.669 1 34.04 ? 341 A 1
+ATOM 825 C CA . LEU Axp A 114 ? 18.529 26.785 -1.887 1 35.29 ? 341 A 1
+ATOM 826 C C . LEU Axp A 114 ? 17.513 25.68 -1.621 1 34.06 ? 341 A 1
+ATOM 827 O O . LEU Axp A 114 ? 16.58 25.881 -0.904 1 34.9 ? 341 A 1
+ATOM 828 C CB . LEU Axp A 114 ? 18.476 27.301 -3.305 1 35.61 ? 341 A 1
+ATOM 829 C CG . LEU Axp A 114 ? 17.265 28.058 -3.739 1 39.55 ? 341 A 1
+ATOM 830 C CD1 . LEU Axp A 114 ? 17 29.244 -2.786 1 39.63 ? 341 A 1
+ATOM 831 C CD2 . LEU Axp A 114 ? 17.621 28.502 -5.177 1 39.65 ? 341 A 1
+ATOM 832 N N . TYR Axp A 115 ? 17.767 24.5 -2.165 1 33.84 ? 342 A 1
+ATOM 833 C CA . TYR Axp A 115 ? 17.08 23.273 -1.836 1 33.56 ? 342 A 1
+ATOM 834 C C . TYR Axp A 115 ? 17.029 22.979 -0.337 1 34.18 ? 342 A 1
+ATOM 835 O O . TYR Axp A 115 ? 15.984 22.577 0.18 1 35.02 ? 342 A 1
+ATOM 836 C CB . TYR Axp A 115 ? 17.709 22.135 -2.647 1 33.91 ? 342 A 1
+ATOM 837 C CG . TYR Axp A 115 ? 17.061 20.784 -2.459 1 34.04 ? 342 A 1
+ATOM 838 C CD1 . TYR Axp A 115 ? 15.674 20.609 -2.592 1 33.53 ? 342 A 1
+ATOM 839 C CD2 . TYR Axp A 115 ? 17.831 19.675 -2.156 1 32.7 ? 342 A 1
+ATOM 840 C CE1 . TYR Axp A 115 ? 15.053 19.336 -2.413 1 30.32 ? 342 A 1
+ATOM 841 C CE2 . TYR Axp A 115 ? 17.235 18.419 -1.96 1 33.15 ? 342 A 1
+ATOM 842 C CZ . TYR Axp A 115 ? 15.838 18.267 -2.087 1 34.04 ? 342 A 1
+ATOM 843 O OH . TYR Axp A 115 ? 15.283 17.022 -1.878 1 34.47 ? 342 A 1
+ATOM 844 N N . MET Axp A 116 ? 18.142 23.167 0.381 1 34.7 ? 343 A 1
+ATOM 845 C CA . MET Axp A 116 ? 18.142 23.035 1.832 1 35.07 ? 343 A 1
+ATOM 846 C C . MET Axp A 116 ? 17.185 24.029 2.531 1 33.52 ? 343 A 1
+ATOM 847 O O . MET Axp A 116 ? 16.372 23.64 3.371 1 32.12 ? 343 A 1
+ATOM 848 C CB . MET Axp A 116 ? 19.584 23.129 2.364 1 35.84 ? 343 A 1
+ATOM 849 C CG . MET Axp A 116 ? 20.433 21.865 2.064 1 36.13 ? 343 A 1
+ATOM 850 S SD . MET Axp A 116 ? 22.265 21.902 2.278 1 41.83 ? 343 A 1
+ATOM 851 C CE . MET Axp A 116 ? 22.53 23.488 2.938 1 30.1 ? 343 A 1
+ATOM 852 N N . ALA Axp A 117 ? 17.27 25.316 2.196 1 32.78 ? 344 A 1
+ATOM 853 C CA . ALA Axp A 117 ? 16.313 26.295 2.718 1 33.04 ? 344 A 1
+ATOM 854 C C . ALA Axp A 117 ? 14.845 25.952 2.397 1 33.8 ? 344 A 1
+ATOM 855 O O . ALA Axp A 117 ? 13.968 26.075 3.238 1 32.95 ? 344 A 1
+ATOM 856 C CB . ALA Axp A 117 ? 16.641 27.654 2.208 1 33.73 ? 344 A 1
+ATOM 857 N N . THR Axp A 118 ? 14.594 25.486 1.176 1 34.83 ? 345 A 1
+ATOM 858 C CA . THR Axp A 118 ? 13.231 25.146 0.764 1 34.83 ? 345 A 1
+ATOM 859 C C . THR Axp A 118 ? 12.597 24.111 1.646 1 34.01 ? 345 A 1
+ATOM 860 O O . THR Axp A 118 ? 11.492 24.309 2.114 1 34.81 ? 345 A 1
+ATOM 861 C CB . THR Axp A 118 ? 13.173 24.709 -0.701 1 35.17 ? 345 A 1
+ATOM 862 O OG1 . THR Axp A 118 ? 13.826 25.721 -1.468 1 33.8 ? 345 A 1
+ATOM 863 C CG2 . THR Axp A 118 ? 11.692 24.597 -1.154 1 35.45 ? 345 A 1
+ATOM 864 N N . GLN Axp A 119 ? 13.326 23.035 1.895 1 33.83 ? 346 A 1
+ATOM 865 C CA . GLN Axp A 119 ? 12.853 21.903 2.686 1 33.59 ? 346 A 1
+ATOM 866 C C . GLN Axp A 119 ? 12.56 22.258 4.095 1 33.73 ? 346 A 1
+ATOM 867 O O . GLN Axp A 119 ? 11.632 21.73 4.685 1 36.17 ? 346 A 1
+ATOM 868 C CB . GLN Axp A 119 ? 13.895 20.773 2.683 1 33.9 ? 346 A 1
+ATOM 869 C CG . GLN Axp A 119 ? 14.196 20.142 1.316 1 31.51 ? 346 A 1
+ATOM 870 C CD . GLN Axp A 119 ? 15.384 19.225 1.387 1 34.09 ? 346 A 1
+ATOM 871 O OE1 . GLN Axp A 119 ? 15.291 18.119 1.925 1 34.86 ? 346 A 1
+ATOM 872 N NE2 . GLN Axp A 119 ? 16.548 19.691 0.882 1 32.6 ? 346 A 1
+ATOM 873 N N . ILE Axp A 120 ? 13.39 23.111 4.678 1 33.29 ? 347 A 1
+ATOM 874 C CA . ILE Axp A 120 ? 13.195 23.533 6.074 1 30.62 ? 347 A 1
+ATOM 875 C C . ILE Axp A 120 ? 11.958 24.384 6.173 1 30.48 ? 347 A 1
+ATOM 876 O O . ILE Axp A 120 ? 11.222 24.268 7.116 1 30.11 ? 347 A 1
+ATOM 877 C CB . ILE Axp A 120 ? 14.451 24.334 6.654 1 30.55 ? 347 A 1
+ATOM 878 C CG1 . ILE Axp A 120 ? 15.716 23.431 6.73 1 29.65 ? 347 A 1
+ATOM 879 C CG2 . ILE Axp A 120 ? 14.135 24.861 8.024 1 27.3 ? 347 A 1
+ATOM 880 C CD1 . ILE Axp A 120 ? 17.038 24.138 6.435 1 27.68 ? 347 A 1
+ATOM 881 N N . SER Axp A 121 ? 11.757 25.268 5.206 1 30.59 ? 348 A 1
+ATOM 882 C CA . SER Axp A 121 ? 10.639 26.194 5.214 1 31.49 ? 348 A 1
+ATOM 883 C C . SER Axp A 121 ? 9.325 25.412 4.912 1 33.69 ? 348 A 1
+ATOM 884 O O . SER Axp A 121 ? 8.265 25.743 5.426 1 33.95 ? 348 A 1
+ATOM 885 C CB . SER Axp A 121 ? 10.903 27.254 4.164 1 31.17 ? 348 A 1
+ATOM 886 O OG . SER Axp A 121 ? 10.816 26.647 2.905 1 31.89 ? 348 A 1
+ATOM 887 N N . SER Axp A 122 ? 9.41 24.319 4.135 1 34.72 ? 349 A 1
+ATOM 888 C CA . SER Axp A 122 ? 8.286 23.376 4.035 1 34.76 ? 349 A 1
+ATOM 889 C C . SER Axp A 122 ? 7.99 22.661 5.368 1 34.18 ? 349 A 1
+ATOM 890 O O . SER Axp A 122 ? 6.845 22.684 5.835 1 34.71 ? 349 A 1
+ATOM 891 C CB . SER Axp A 122 ? 8.479 22.459 2.811 1 35.2 ? 349 A 1
+ATOM 892 O OG . SER Axp A 122 ? 7.588 21.376 2.799 1 39.37 ? 349 A 1
+ATOM 893 N N . ALA Axp A 123 ? 8.993 22.093 6.051 1 34.39 ? 350 A 1
+ATOM 894 C CA . ALA Axp A 123 ? 8.764 21.582 7.421 1 33.29 ? 350 A 1
+ATOM 895 C C . ALA Axp A 123 ? 8.112 22.631 8.283 1 34.44 ? 350 A 1
+ATOM 896 O O . ALA Axp A 123 ? 7.196 22.345 9.024 1 34.81 ? 350 A 1
+ATOM 897 C CB . ALA Axp A 123 ? 10.036 21.148 8.07 1 33.08 ? 350 A 1
+ATOM 898 N N . MET Axp A 124 ? 8.578 23.873 8.198 1 35.4 ? 351 A 1
+ATOM 899 C CA . MET Axp A 124 ? 8.04 24.902 9.092 1 35.33 ? 351 A 1
+ATOM 900 C C . MET Axp A 124 ? 6.63 25.373 8.699 1 36.05 ? 351 A 1
+ATOM 901 O O . MET Axp A 124 ? 5.826 25.757 9.539 1 35.28 ? 351 A 1
+ATOM 902 C CB . MET Axp A 124 ? 9.041 26.105 9.204 1 35.67 ? 351 A 1
+ATOM 903 C CG . MET Axp A 124 ? 10.399 25.797 9.878 1 29.36 ? 351 A 1
+ATOM 904 S SD . MET Axp A 124 ? 10.233 25.083 11.538 1 32.62 ? 351 A 1
+ATOM 905 C CE . MET Axp A 124 ? 9.2 26.373 12.342 1 23.6 ? 351 A 1
+ATOM 906 N N . GLU Axp A 125 ? 6.362 25.399 7.398 1 37.68 ? 352 A 1
+ATOM 907 C CA . GLU Axp A 125 ? 5.044 25.742 6.887 1 38.36 ? 352 A 1
+ATOM 908 C C . GLU Axp A 125 ? 4.021 24.78 7.475 1 38.23 ? 352 A 1
+ATOM 909 O O . GLU Axp A 125 ? 2.979 25.188 7.932 1 38.68 ? 352 A 1
+ATOM 910 C CB . GLU Axp A 125 ? 4.995 25.699 5.359 1 38.62 ? 352 A 1
+ATOM 911 C CG . GLU Axp A 125 ? 3.546 25.692 4.881 1 40.48 ? 352 A 1
+ATOM 912 C CD . GLU Axp A 125 ? 3.371 25.782 3.391 1 44.67 ? 352 A 1
+ATOM 913 O OE1 . GLU Axp A 125 ? 4.297 25.444 2.632 1 43.7 ? 352 A 1
+ATOM 914 O OE2 . GLU Axp A 125 ? 2.254 26.176 2.98 1 51.35 ? 352 A 1
+ATOM 915 N N . TYR Axp A 126 ? 4.372 23.513 7.488 1 38.53 ? 353 A 1
+ATOM 916 C CA . TYR Axp A 126 ? 3.637 22.479 8.22 1 39.69 ? 353 A 1
+ATOM 917 C C . TYR Axp A 126 ? 3.367 22.663 9.743 1 40.37 ? 353 A 1
+ATOM 918 O O . TYR Axp A 126 ? 2.195 22.672 10.154 1 42.57 ? 353 A 1
+ATOM 919 C CB . TYR Axp A 126 ? 4.283 21.149 7.933 1 39.21 ? 353 A 1
+ATOM 920 C CG . TYR Axp A 126 ? 3.606 19.998 8.597 1 42.71 ? 353 A 1
+ATOM 921 C CD1 . TYR Axp A 126 ? 2.478 19.344 8.018 1 43.92 ? 353 A 1
+ATOM 922 C CD2 . TYR Axp A 126 ? 4.08 19.535 9.794 1 39.6 ? 353 A 1
+ATOM 923 C CE1 . TYR Axp A 126 ? 1.891 18.254 8.685 1 40.24 ? 353 A 1
+ATOM 924 C CE2 . TYR Axp A 126 ? 3.512 18.531 10.421 1 41.49 ? 353 A 1
+ATOM 925 C CZ . TYR Axp A 126 ? 2.431 17.872 9.882 1 41.41 ? 353 A 1
+ATOM 926 O OH . TYR Axp A 126 ? 1.975 16.833 10.644 1 42.94 ? 353 A 1
+ATOM 927 N N . LEU Axp A 127 ? 4.397 22.797 10.587 1 39.93 ? 354 A 1
+ATOM 928 C CA . LEU Axp A 127 ? 4.205 23.19 11.994 1 38.63 ? 354 A 1
+ATOM 929 C C . LEU Axp A 127 ? 3.359 24.453 12.177 1 39.22 ? 354 A 1
+ATOM 930 O O . LEU Axp A 127 ? 2.505 24.519 13.082 1 39.15 ? 354 A 1
+ATOM 931 C CB . LEU Axp A 127 ? 5.537 23.398 12.687 1 38.23 ? 354 A 1
+ATOM 932 C CG . LEU Axp A 127 ? 6.465 22.219 12.751 1 39.16 ? 354 A 1
+ATOM 933 C CD1 . LEU Axp A 127 ? 7.77 22.68 13.369 1 40.28 ? 354 A 1
+ATOM 934 C CD2 . LEU Axp A 127 ? 5.812 21.031 13.509 1 36.28 ? 354 A 1
+ATOM 935 N N . GLU Axp A 128 ? 3.6 25.458 11.347 1 38.44 ? 355 A 1
+ATOM 936 C CA . GLU Axp A 128 ? 2.736 26.626 11.306 1 39.55 ? 355 A 1
+ATOM 937 C C . GLU Axp A 128 ? 1.212 26.297 11.186 1 41.31 ? 355 A 1
+ATOM 938 O O . GLU Axp A 128 ? 0.42 26.73 12.045 1 41.61 ? 355 A 1
+ATOM 939 C CB . GLU Axp A 128 ? 3.169 27.511 10.156 1 38.61 ? 355 A 1
+ATOM 940 C CG . GLU Axp A 128 ? 2.396 28.789 10.014 1 38.88 ? 355 A 1
+ATOM 941 C CD . GLU Axp A 128 ? 3.033 29.703 9.004 1 38.2 ? 355 A 1
+ATOM 942 O OE1 . GLU Axp A 128 ? 2.906 29.458 7.774 1 35.25 ? 355 A 1
+ATOM 943 O OE2 . GLU Axp A 128 ? 3.659 30.695 9.454 1 40.63 ? 355 A 1
+ATOM 944 N N . LYS Axp A 129 ? 0.829 25.564 10.121 1 42.09 ? 356 A 1
+ATOM 945 C CA . LYS Axp A 129 ? -0.536 25.118 9.851 1 43.38 ? 356 A 1
+ATOM 946 C C . LYS Axp A 129 ? -1.12 24.298 11.015 1 43.99 ? 356 A 1
+ATOM 947 O O . LYS Axp A 129 ? -2.278 24.491 11.388 1 44.46 ? 356 A 1
+ATOM 948 C CB . LYS Axp A 129 ? -0.572 24.263 8.583 1 43.71 ? 356 A 1
+ATOM 949 C CG . LYS Axp A 129 ? -1.052 25.015 7.34 1 46 ? 356 A 1
+ATOM 950 N N . LYS Axp A 130 ? -0.318 23.401 11.581 1 43.46 ? 357 A 1
+ATOM 951 C CA . LYS Axp A 130 ? -0.707 22.661 12.756 1 43.95 ? 357 A 1
+ATOM 952 C C . LYS Axp A 130 ? -0.627 23.495 14.029 1 44.48 ? 357 A 1
+ATOM 953 O O . LYS Axp A 130 ? -0.694 22.946 15.098 1 44.34 ? 357 A 1
+ATOM 954 C CB . LYS Axp A 130 ? 0.191 21.42 12.914 1 44.32 ? 357 A 1
+ATOM 955 C CG . LYS Axp A 130 ? -0.242 20.189 12.09 1 45.61 ? 357 A 1
+ATOM 956 N N . ASN Axp A 131 ? -0.487 24.822 13.918 1 45.72 ? 358 A 1
+ATOM 957 C CA . ASN Axp A 131 ? -0.192 25.734 15.07 1 45.86 ? 358 A 1
+ATOM 958 C C . ASN Axp A 131 ? 0.803 25.225 16.156 1 45.38 ? 358 A 1
+ATOM 959 O O . ASN Axp A 131 ? 0.637 25.458 17.36 1 45.83 ? 358 A 1
+ATOM 960 C CB . ASN Axp A 131 ? -1.481 26.39 15.674 1 46.84 ? 358 A 1
+ATOM 961 C CG . ASN Axp A 131 ? -2.633 26.649 14.587 1 48.76 ? 358 A 1
+ATOM 962 O OD1 . ASN Axp A 131 ? -2.534 27.522 13.698 1 49.8 ? 358 A 1
+ATOM 963 N ND2 . ASN Axp A 131 ? -3.709 25.89 14.705 1 46.81 ? 358 A 1
+ATOM 964 N N . PHE Axp A 132 ? 1.848 24.536 15.722 1 45.04 ? 359 A 1
+ATOM 965 C CA . PHE Axp A 132 ? 3.006 24.29 16.579 1 45.25 ? 359 A 1
+ATOM 966 C C . PHE Axp A 132 ? 4.057 25.414 16.488 1 44.73 ? 359 A 1
+ATOM 967 O O . PHE Axp A 132 ? 4.046 26.226 15.571 1 44.5 ? 359 A 1
+ATOM 968 C CB . PHE Axp A 132 ? 3.686 22.969 16.242 1 45.93 ? 359 A 1
+ATOM 969 C CG . PHE Axp A 132 ? 2.953 21.762 16.699 1 47.03 ? 359 A 1
+ATOM 970 C CD1 . PHE Axp A 132 ? 2.404 20.888 15.771 1 50.17 ? 359 A 1
+ATOM 971 C CD2 . PHE Axp A 132 ? 2.833 21.466 18.051 1 50.25 ? 359 A 1
+ATOM 972 C CE1 . PHE Axp A 132 ? 1.72 19.739 16.177 1 50.65 ? 359 A 1
+ATOM 973 C CE2 . PHE Axp A 132 ? 2.148 20.321 18.471 1 51.86 ? 359 A 1
+ATOM 974 C CZ . PHE Axp A 132 ? 1.6 19.455 17.521 1 49.94 ? 359 A 1
+ATOM 975 N N . ILE Axp A 133 ? 4.96 25.432 17.474 1 44.44 ? 360 A 1
+ATOM 976 C CA . ILE Axp A 133 ? 6.036 26.413 17.593 1 42.82 ? 360 A 1
+ATOM 977 C C . ILE Axp A 133 ? 7.23 25.553 17.865 1 42.07 ? 360 A 1
+ATOM 978 O O . ILE Axp A 133 ? 7.209 24.791 18.831 1 42.5 ? 360 A 1
+ATOM 979 C CB . ILE Axp A 133 ? 5.841 27.365 18.795 1 42.15 ? 360 A 1
+ATOM 980 C CG1 . ILE Axp A 133 ? 4.614 28.254 18.574 1 42.53 ? 360 A 1
+ATOM 981 C CG2 . ILE Axp A 133 ? 7.015 28.294 18.925 1 42.29 ? 360 A 1
+ATOM 982 C CD1 . ILE Axp A 133 ? 4.17 29.061 19.796 1 44 ? 360 A 1
+ATOM 983 N N . HIS Axp A 134 ? 8.275 25.677 17.028 1 40.16 ? 361 A 1
+ATOM 984 C CA . HIS Axp A 134 ? 9.513 24.934 17.212 1 36.56 ? 361 A 1
+ATOM 985 C C . HIS Axp A 134 ? 10.215 25.45 18.462 1 36.29 ? 361 A 1
+ATOM 986 O O . HIS Axp A 134 ? 10.426 24.693 19.439 1 37.08 ? 361 A 1
+ATOM 987 C CB . HIS Axp A 134 ? 10.417 25.059 15.949 1 35.16 ? 361 A 1
+ATOM 988 C CG . HIS Axp A 134 ? 11.637 24.18 15.99 1 30.75 ? 361 A 1
+ATOM 989 N ND1 . HIS Axp A 134 ? 12.667 24.361 16.905 1 26.23 ? 361 A 1
+ATOM 990 C CD2 . HIS Axp A 134 ? 11.957 23.072 15.28 1 28.55 ? 361 A 1
+ATOM 991 C CE1 . HIS Axp A 134 ? 13.583 23.432 16.716 1 27.63 ? 361 A 1
+ATOM 992 N NE2 . HIS Axp A 134 ? 13.173 22.627 15.75 1 27.48 ? 361 A 1
+ATOM 993 N N . ARG Axp A 135 ? 10.598 26.723 18.417 1 35.47 ? 362 A 1
+ATOM 994 C CA . ARG Axp A 135 ? 11.309 27.407 19.509 1 36.02 ? 362 A 1
+ATOM 995 C C . ARG Axp A 135 ? 12.856 27.406 19.519 1 34.73 ? 362 A 1
+ATOM 996 O O . ARG Axp A 135 ? 13.454 28.096 20.32 1 34.55 ? 362 A 1
+ATOM 997 C CB . ARG Axp A 135 ? 10.85 26.919 20.881 1 37.29 ? 362 A 1
+ATOM 998 C CG . ARG Axp A 135 ? 9.488 27.328 21.305 1 39.85 ? 362 A 1
+ATOM 999 C CD . ARG Axp A 135 ? 9.417 27.165 22.794 1 45 ? 362 A 1
+ATOM 1000 N NE . ARG Axp A 135 ? 8.303 27.928 23.296 1 55.96 ? 362 A 1
+ATOM 1001 C CZ . ARG Axp A 135 ? 8.312 28.577 24.461 1 61.74 ? 362 A 1
+ATOM 1002 N NH1 . ARG Axp A 135 ? 9.413 28.531 25.244 1 62.1 ? 362 A 1
+ATOM 1003 N NH2 . ARG Axp A 135 ? 7.226 29.265 24.836 1 60.35 ? 362 A 1
+ATOM 1004 N N . ASP Axp A 136 ? 13.515 26.641 18.666 1 34.16 ? 363 A 1
+ATOM 1005 C CA . ASP Axp A 136 ? 14.988 26.627 18.681 1 32.07 ? 363 A 1
+ATOM 1006 C C . ASP Axp A 136 ? 15.413 26.185 17.291 1 31.52 ? 363 A 1
+ATOM 1007 O O . ASP Axp A 136 ? 16.049 25.147 17.105 1 30.96 ? 363 A 1
+ATOM 1008 C CB . ASP Axp A 136 ? 15.49 25.673 19.755 1 32.55 ? 363 A 1
+ATOM 1009 C CG . ASP Axp A 136 ? 16.996 25.759 19.996 1 32.88 ? 363 A 1
+ATOM 1010 O OD1 . ASP Axp A 136 ? 17.712 26.739 19.639 1 29.94 ? 363 A 1
+ATOM 1011 O OD2 . ASP Axp A 136 ? 17.473 24.795 20.573 1 32.92 ? 363 A 1
+ATOM 1012 N N . LEU Axp A 137 ? 14.97 26.942 16.3 1 29.17 ? 364 A 1
+ATOM 1013 C CA . LEU Axp A 137 ? 15.22 26.559 14.951 1 28.15 ? 364 A 1
+ATOM 1014 C C . LEU Axp A 137 ? 16.652 27.03 14.689 1 26.92 ? 364 A 1
+ATOM 1015 O O . LEU Axp A 137 ? 16.968 28.209 14.932 1 26.7 ? 364 A 1
+ATOM 1016 C CB . LEU Axp A 137 ? 14.163 27.22 14.007 1 26.58 ? 364 A 1
+ATOM 1017 C CG . LEU Axp A 137 ? 14.239 26.901 12.512 1 29.39 ? 364 A 1
+ATOM 1018 C CD1 . LEU Axp A 137 ? 14.365 25.357 12.252 1 28.88 ? 364 A 1
+ATOM 1019 C CD2 . LEU Axp A 137 ? 12.984 27.489 11.872 1 27.98 ? 364 A 1
+ATOM 1020 N N . ALA Axp A 138 ? 17.518 26.116 14.218 1 26.07 ? 365 A 1
+ATOM 1021 C CA . ALA Axp A 138 ? 18.924 26.473 13.954 1 24.23 ? 365 A 1
+ATOM 1022 C C . ALA Axp A 138 ? 19.475 25.392 13.129 1 23.43 ? 365 A 1
+ATOM 1023 O O . ALA Axp A 138 ? 18.946 24.313 13.189 1 23.57 ? 365 A 1
+ATOM 1024 C CB . ALA Axp A 138 ? 19.722 26.59 15.293 1 23.54 ? 365 A 1
+ATOM 1025 N N . ALA Axp A 139 ? 20.559 25.626 12.374 1 24.3 ? 366 A 1
+ATOM 1026 C CA . ALA Axp A 139 ? 21.194 24.49 11.619 1 25.6 ? 366 A 1
+ATOM 1027 C C . ALA Axp A 139 ? 21.532 23.309 12.515 1 25.82 ? 366 A 1
+ATOM 1028 O O . ALA Axp A 139 ? 21.443 22.157 12.082 1 29.57 ? 366 A 1
+ATOM 1029 C CB . ALA Axp A 139 ? 22.464 24.94 10.812 1 24.27 ? 366 A 1
+ATOM 1030 N N . ARG Axp A 140 ? 21.967 23.555 13.741 1 25.53 ? 367 A 1
+ATOM 1031 C CA . ARG Axp A 140 ? 22.308 22.46 14.667 1 26.07 ? 367 A 1
+ATOM 1032 C C . ARG Axp A 140 ? 21.152 21.494 14.983 1 27.3 ? 367 A 1
+ATOM 1033 O O . ARG Axp A 140 ? 21.341 20.418 15.548 1 28.37 ? 367 A 1
+ATOM 1034 C CB . ARG Axp A 140 ? 22.854 23.046 15.953 1 24.78 ? 367 A 1
+ATOM 1035 C CG . ARG Axp A 140 ? 21.827 23.818 16.751 1 26.13 ? 367 A 1
+ATOM 1036 C CD . ARG Axp A 140 ? 22.384 24.464 18.025 1 26.14 ? 367 A 1
+ATOM 1037 N NE . ARG Axp A 140 ? 21.358 25.394 18.567 1 28.96 ? 367 A 1
+ATOM 1038 C CZ . ARG Axp A 140 ? 21.285 26.69 18.242 1 23.72 ? 367 A 1
+ATOM 1039 N NH1 . ARG Axp A 140 ? 22.161 27.219 17.402 1 19.32 ? 367 A 1
+ATOM 1040 N NH2 . ARG Axp A 140 ? 20.321 27.458 18.731 1 25.24 ? 367 A 1
+ATOM 1041 N N . ASN Axp A 141 ? 19.935 21.889 14.624 1 28.82 ? 368 A 1
+ATOM 1042 C CA . ASN Axp A 141 ? 18.737 21.143 14.986 1 29.64 ? 368 A 1
+ATOM 1043 C C . ASN Axp A 141 ? 18.148 20.502 13.72 1 30.12 ? 368 A 1
+ATOM 1044 O O . ASN Axp A 141 ? 17.064 19.941 13.753 1 30.77 ? 368 A 1
+ATOM 1045 C CB . ASN Axp A 141 ? 17.75 22.089 15.717 1 28.71 ? 368 A 1
+ATOM 1046 C CG . ASN Axp A 141 ? 17.851 21.97 17.233 1 30.31 ? 368 A 1
+ATOM 1047 O OD1 . ASN Axp A 141 ? 18.003 20.856 17.756 1 34.2 ? 368 A 1
+ATOM 1048 N ND2 . ASN Axp A 141 ? 17.741 23.085 17.95 1 27.31 ? 368 A 1
+ATOM 1049 N N . CYS Axp A 142 ? 18.917 20.573 12.624 1 30.46 ? 369 A 1
+ATOM 1050 C CA . CYS Axp A 142 ? 18.601 19.953 11.352 1 30.08 ? 369 A 1
+ATOM 1051 C C . CYS Axp A 142 ? 19.521 18.767 11.039 1 30.55 ? 369 A 1
+ATOM 1052 O O . CYS Axp A 142 ? 20.7 18.698 11.455 1 29.71 ? 369 A 1
+ATOM 1053 C CB . CYS Axp A 142 ? 18.522 20.981 10.214 1 27.94 ? 369 A 1
+ATOM 1054 S SG . CYS Axp A 142 ? 17.36 22.408 10.471 1 31.15 ? 369 A 1
+ATOM 1055 N N . LEU Axp A 143 ? 18.955 17.814 10.296 1 31.74 ? 370 A 1
+ATOM 1056 C CA . LEU Axp A 143 ? 19.662 16.578 9.925 1 31.6 ? 370 A 1
+ATOM 1057 C C . LEU Axp A 143 ? 19.692 16.479 8.422 1 31.86 ? 370 A 1
+ATOM 1058 O O . LEU Axp A 143 ? 18.81 17.006 7.744 1 31.9 ? 370 A 1
+ATOM 1059 C CB . LEU Axp A 143 ? 19.04 15.32 10.569 1 30.37 ? 370 A 1
+ATOM 1060 C CG . LEU Axp A 143 ? 19.098 15.122 12.103 1 31.02 ? 370 A 1
+ATOM 1061 C CD1 . LEU Axp A 143 ? 18.015 14.074 12.608 1 29.35 ? 370 A 1
+ATOM 1062 C CD2 . LEU Axp A 143 ? 20.456 14.781 12.716 1 29.46 ? 370 A 1
+ATOM 1063 N N . VAL Axp A 144 ? 20.732 15.817 7.902 1 33.09 ? 371 A 1
+ATOM 1064 C CA . VAL Axp A 144 ? 20.896 15.626 6.448 1 33.04 ? 371 A 1
+ATOM 1065 C C . VAL Axp A 144 ? 20.996 14.172 6.108 1 34.78 ? 371 A 1
+ATOM 1066 O O . VAL Axp A 144 ? 21.721 13.412 6.777 1 34.45 ? 371 A 1
+ATOM 1067 C CB . VAL Axp A 144 ? 22.146 16.401 5.92 1 33.44 ? 371 A 1
+ATOM 1068 C CG1 . VAL Axp A 144 ? 22.243 16.382 4.358 1 28.14 ? 371 A 1
+ATOM 1069 C CG2 . VAL Axp A 144 ? 22.092 17.824 6.446 1 28.52 ? 371 A 1
+ATOM 1070 N N . GLY Axp A 145 ? 20.266 13.772 5.06 1 36.96 ? 372 A 1
+ATOM 1071 C CA . GLY Axp A 145 ? 20.358 12.402 4.528 1 38.36 ? 372 A 1
+ATOM 1072 C C . GLY Axp A 145 ? 20.887 12.45 3.105 1 40.81 ? 372 A 1
+ATOM 1073 O O . GLY Axp A 145 ? 21.415 13.457 2.663 1 41.32 ? 372 A 1
+ATOM 1074 N N . GLU Axp A 146 ? 20.722 11.343 2.391 1 43.07 ? 373 A 1
+ATOM 1075 C CA . GLU Axp A 146 ? 21.218 11.144 1.06 1 44.67 ? 373 A 1
+ATOM 1076 C C . GLU Axp A 146 ? 20.549 12.112 0.118 1 44.83 ? 373 A 1
+ATOM 1077 O O . GLU Axp A 146 ? 19.367 12.409 0.27 1 44.76 ? 373 A 1
+ATOM 1078 C CB . GLU Axp A 146 ? 20.949 9.685 0.616 1 46.15 ? 373 A 1
+ATOM 1079 C CG . GLU Axp A 146 ? 22.23 8.83 0.443 1 51.03 ? 373 A 1
+ATOM 1080 C CD . GLU Axp A 146 ? 22.755 8.215 1.744 1 58.55 ? 373 A 1
+ATOM 1081 O OE1 . GLU Axp A 146 ? 21.927 7.783 2.585 1 58.16 ? 373 A 1
+ATOM 1082 O OE2 . GLU Axp A 146 ? 24.011 8.134 1.903 1 61.87 ? 373 A 1
+ATOM 1083 N N . ASN Axp A 147 ? 21.328 12.618 -0.841 1 44.85 ? 374 A 1
+ATOM 1084 C CA . ASN Axp A 147 ? 20.821 13.486 -1.894 1 45.7 ? 374 A 1
+ATOM 1085 C C . ASN Axp A 147 ? 20.4 14.894 -1.403 1 44.73 ? 374 A 1
+ATOM 1086 O O . ASN Axp A 147 ? 19.61 15.602 -2.071 1 44.82 ? 374 A 1
+ATOM 1087 C CB . ASN Axp A 147 ? 19.689 12.778 -2.71 1 47.35 ? 374 A 1
+ATOM 1088 C CG . ASN Axp A 147 ? 20.197 11.521 -3.505 1 51.14 ? 374 A 1
+ATOM 1089 O OD1 . ASN Axp A 147 ? 21.078 11.639 -4.365 1 52.39 ? 374 A 1
+ATOM 1090 N ND2 . ASN Axp A 147 ? 19.622 10.33 -3.208 1 51.21 ? 374 A 1
+ATOM 1091 N N . HIS Axp A 148 ? 20.978 15.301 -0.266 1 43.15 ? 375 A 1
+ATOM 1092 C CA . HIS Axp A 148 ? 20.78 16.627 0.314 1 41.24 ? 375 A 1
+ATOM 1093 C C . HIS Axp A 148 ? 19.379 16.767 0.915 1 39.58 ? 375 A 1
+ATOM 1094 O O . HIS Axp A 148 ? 18.792 17.849 0.915 1 38.22 ? 375 A 1
+ATOM 1095 C CB . HIS Axp A 148 ? 21.054 17.706 -0.746 1 41.91 ? 375 A 1
+ATOM 1096 C CG . HIS Axp A 148 ? 22.389 17.558 -1.409 1 43.37 ? 375 A 1
+ATOM 1097 N ND1 . HIS Axp A 148 ? 22.525 17.342 -2.765 1 42.98 ? 375 A 1
+ATOM 1098 C CD2 . HIS Axp A 148 ? 23.649 17.575 -0.897 1 42.06 ? 375 A 1
+ATOM 1099 C CE1 . HIS Axp A 148 ? 23.808 17.248 -3.067 1 41.25 ? 375 A 1
+ATOM 1100 N NE2 . HIS Axp A 148 ? 24.508 17.369 -1.95 1 43.4 ? 375 A 1
+ATOM 1101 N N . LEU Axp A 149 ? 18.841 15.634 1.376 1 38.18 ? 376 A 1
+ATOM 1102 C CA . LEU Axp A 149 ? 17.56 15.603 2.05 1 36.7 ? 376 A 1
+ATOM 1103 C C . LEU Axp A 149 ? 17.794 16.184 3.435 1 36.2 ? 376 A 1
+ATOM 1104 O O . LEU Axp A 149 ? 18.711 15.74 4.145 1 36.23 ? 376 A 1
+ATOM 1105 C CB . LEU Axp A 149 ? 17.01 14.178 2.18 1 36.81 ? 376 A 1
+ATOM 1106 C CG . LEU Axp A 149 ? 15.864 13.896 3.19 1 35.85 ? 376 A 1
+ATOM 1107 C CD1 . LEU Axp A 149 ? 14.672 14.609 2.708 1 33.57 ? 376 A 1
+ATOM 1108 C CD2 . LEU Axp A 149 ? 15.575 12.425 3.282 1 35.87 ? 376 A 1
+ATOM 1109 N N . VAL Axp A 150 ? 16.97 17.169 3.796 1 34.75 ? 377 A 1
+ATOM 1110 C CA . VAL Axp A 150 ? 17.106 17.854 5.068 1 33.77 ? 377 A 1
+ATOM 1111 C C . VAL Axp A 150 ? 15.836 17.721 5.876 1 34.5 ? 377 A 1
+ATOM 1112 O O . VAL Axp A 150 ? 14.735 18.038 5.38 1 34.77 ? 377 A 1
+ATOM 1113 C CB . VAL Axp A 150 ? 17.425 19.373 4.901 1 32.93 ? 377 A 1
+ATOM 1114 C CG1 . VAL Axp A 150 ? 17.609 19.999 6.287 1 31.74 ? 377 A 1
+ATOM 1115 C CG2 . VAL Axp A 150 ? 18.701 19.592 4.041 1 31.28 ? 377 A 1
+ATOM 1116 N N . LYS Axp A 151 ? 16.004 17.3 7.134 1 33.88 ? 378 A 1
+ATOM 1117 C CA . LYS Axp A 151 ? 14.917 17.289 8.132 1 33.58 ? 378 A 1
+ATOM 1118 C C . LYS Axp A 151 ? 15.142 18.211 9.357 1 33.3 ? 378 A 1
+ATOM 1119 O O . LYS Axp A 151 ? 16.202 18.212 10.003 1 33.98 ? 378 A 1
+ATOM 1120 C CB . LYS Axp A 151 ? 14.587 15.838 8.566 1 33.73 ? 378 A 1
+ATOM 1121 C CG . LYS Axp A 151 ? 14.088 15.024 7.398 1 35.23 ? 378 A 1
+ATOM 1122 C CD . LYS Axp A 151 ? 13.818 13.62 7.797 1 39.89 ? 378 A 1
+ATOM 1123 C CE . LYS Axp A 151 ? 12.998 12.876 6.718 1 40.67 ? 378 A 1
+ATOM 1124 N NZ . LYS Axp A 151 ? 12.455 11.568 7.259 1 38.4 ? 378 A 1
+ATOM 1125 N N . VAL Axp A 152 ? 14.124 18.986 9.673 1 32.82 ? 379 A 1
+ATOM 1126 C CA . VAL Axp A 152 ? 14.071 19.739 10.902 1 33.03 ? 379 A 1
+ATOM 1127 C C . VAL Axp A 152 ? 13.801 18.796 12.069 1 34.27 ? 379 A 1
+ATOM 1128 O O . VAL Axp A 152 ? 12.984 17.883 11.972 1 35.64 ? 379 A 1
+ATOM 1129 C CB . VAL Axp A 152 ? 12.963 20.849 10.79 1 33.58 ? 379 A 1
+ATOM 1130 C CG1 . VAL Axp A 152 ? 12.61 21.463 12.13 1 32.63 ? 379 A 1
+ATOM 1131 C CG2 . VAL Axp A 152 ? 13.327 21.889 9.757 1 25.83 ? 379 A 1
+ATOM 1132 N N . ALA Axp A 153 ? 14.511 19.012 13.175 1 34.76 ? 380 A 1
+ATOM 1133 C CA . ALA Axp A 153 ? 14.382 18.205 14.396 1 34.47 ? 380 A 1
+ATOM 1134 C C . ALA Axp A 153 ? 14.369 19.128 15.617 1 34.4 ? 380 A 1
+ATOM 1135 O O . ALA Axp A 153 ? 14.284 20.322 15.474 1 35.19 ? 380 A 1
+ATOM 1136 C CB . ALA Axp A 153 ? 15.518 17.175 14.468 1 34.22 ? 380 A 1
+ATOM 1137 N N . ASP Axp A 154 ? 14.471 18.582 16.816 1 35.68 ? 381 A 1
+ATOM 1138 C CA . ASP Axp A 154 ? 14.609 19.369 18.029 1 36.22 ? 381 A 1
+ATOM 1139 C C . ASP Axp A 154 ? 15.263 18.428 19.031 1 36.94 ? 381 A 1
+ATOM 1140 O O . ASP Axp A 154 ? 14.624 17.507 19.553 1 37.14 ? 381 A 1
+ATOM 1141 C CB . ASP Axp A 154 ? 13.229 19.796 18.55 1 37.07 ? 381 A 1
+ATOM 1142 C CG . ASP Axp A 154 ? 13.312 20.654 19.796 1 38.72 ? 381 A 1
+ATOM 1143 O OD1 . ASP Axp A 154 ? 14.412 20.9 20.316 1 41.55 ? 381 A 1
+ATOM 1144 O OD2 . ASP Axp A 154 ? 12.266 21.13 20.251 1 43.73 ? 381 A 1
+ATOM 1145 N N . PHE Axp A 155 ? 16.53 18.658 19.336 1 37.71 ? 382 A 1
+ATOM 1146 C CA . PHE Axp A 155 ? 17.27 17.69 20.146 1 36.83 ? 382 A 1
+ATOM 1147 C C . PHE Axp A 155 ? 17.363 18.077 21.601 1 37.83 ? 382 A 1
+ATOM 1148 O O . PHE Axp A 155 ? 18.053 17.37 22.341 1 37.55 ? 382 A 1
+ATOM 1149 C CB . PHE Axp A 155 ? 18.696 17.47 19.592 1 35.59 ? 382 A 1
+ATOM 1150 C CG . PHE Axp A 155 ? 18.744 17.135 18.146 1 35.12 ? 382 A 1
+ATOM 1151 C CD1 . PHE Axp A 155 ? 19.55 17.866 17.28 1 33.15 ? 382 A 1
+ATOM 1152 C CD2 . PHE Axp A 155 ? 17.965 16.105 17.622 1 34.89 ? 382 A 1
+ATOM 1153 C CE1 . PHE Axp A 155 ? 19.58 17.58 15.898 1 31.42 ? 382 A 1
+ATOM 1154 C CE2 . PHE Axp A 155 ? 18.01 15.799 16.255 1 36.78 ? 382 A 1
+ATOM 1155 C CZ . PHE Axp A 155 ? 18.817 16.558 15.384 1 32.94 ? 382 A 1
+ATOM 1156 N N . GLY Axp A 156 ? 16.756 19.212 22.006 1 39.36 ? 383 A 1
+ATOM 1157 C CA . GLY Axp A 156 ? 16.836 19.696 23.4 1 41 ? 383 A 1
+ATOM 1158 C C . GLY Axp A 156 ? 18.242 20.116 23.792 1 43.45 ? 383 A 1
+ATOM 1159 O O . GLY Axp A 156 ? 18.767 19.704 24.811 1 44.89 ? 383 A 1
+ATOM 1160 N N . LEU Axp A 157 ? 18.84 20.972 22.985 1 44.76 ? 384 A 1
+ATOM 1161 C CA . LEU Axp A 157 ? 20.234 21.35 23.102 1 46.86 ? 384 A 1
+ATOM 1162 C C . LEU Axp A 157 ? 20.63 22.368 24.234 1 47.91 ? 384 A 1
+ATOM 1163 O O . LEU Axp A 157 ? 21.807 22.399 24.634 1 46.85 ? 384 A 1
+ATOM 1164 C CB . LEU Axp A 157 ? 20.704 21.832 21.708 1 45.73 ? 384 A 1
+ATOM 1165 C CG . LEU Axp A 157 ? 20.709 20.748 20.602 1 44.57 ? 384 A 1
+ATOM 1166 C CD1 . LEU Axp A 157 ? 21.09 21.313 19.222 1 41.48 ? 384 A 1
+ATOM 1167 C CD2 . LEU Axp A 157 ? 21.633 19.555 20.966 1 41.94 ? 384 A 1
+ATOM 1168 N N . SER Axp A 158 ? 19.659 23.17 24.727 1 49.7 ? 385 A 1
+ATOM 1169 C CA . SER Axp A 158 ? 19.846 24.169 25.816 1 51.24 ? 385 A 1
+ATOM 1170 C C . SER Axp A 158 ? 20.832 23.763 26.891 1 53.34 ? 385 A 1
+ATOM 1171 O O . SER Axp A 158 ? 21.765 24.504 27.154 1 53.77 ? 385 A 1
+ATOM 1172 C CB . SER Axp A 158 ? 18.551 24.447 26.597 1 52.06 ? 385 A 1
+ATOM 1173 O OG . SER Axp A 158 ? 17.408 24.103 25.862 1 53.86 ? 385 A 1
+ATOM 1174 N N . ARG Axp A 159 ? 20.573 22.62 27.542 1 55.59 ? 386 A 1
+ATOM 1175 C CA . ARG Axp A 159 ? 21.357 22.136 28.711 1 57.83 ? 386 A 1
+ATOM 1176 C C . ARG Axp A 159 ? 22.526 21.181 28.364 1 59.62 ? 386 A 1
+ATOM 1177 O O . ARG Axp A 159 ? 23.515 21.123 29.096 1 59.99 ? 386 A 1
+ATOM 1178 C CB . ARG Axp A 159 ? 20.444 21.513 29.788 1 57.77 ? 386 A 1
+ATOM 1179 C CG . ARG Axp A 159 ? 19.803 22.526 30.803 1 57.39 ? 386 A 1
+ATOM 1180 N N . LEU Axp A 160 ? 22.42 20.442 27.26 1 61.17 ? 387 A 1
+ATOM 1181 C CA . LEU Axp A 160 ? 23.563 19.703 26.74 1 62.63 ? 387 A 1
+ATOM 1182 C C . LEU Axp A 160 ? 24.694 20.684 26.31 1 64.04 ? 387 A 1
+ATOM 1183 O O . LEU Axp A 160 ? 25.691 20.875 27.043 1 64.03 ? 387 A 1
+ATOM 1184 C CB . LEU Axp A 160 ? 23.134 18.782 25.577 1 62.26 ? 387 A 1
+ATOM 1185 N N . MET Axp A 161 ? 24.481 21.325 25.147 1 65.02 ? 388 A 1
+ATOM 1186 C CA . MET Axp A 161 ? 25.465 22.151 24.411 1 65.14 ? 388 A 1
+ATOM 1187 C C . MET Axp A 161 ? 26.566 22.884 25.207 1 65.62 ? 388 A 1
+ATOM 1188 O O . MET Axp A 161 ? 26.371 23.347 26.342 1 65.57 ? 388 A 1
+ATOM 1189 C CB . MET Axp A 161 ? 24.753 23.089 23.413 1 64.91 ? 388 A 1
+ATOM 1190 C CG . MET Axp A 161 ? 25.693 23.794 22.437 1 65.36 ? 388 A 1
+ATOM 1191 S SD . MET Axp A 161 ? 25.108 23.914 20.726 1 64.97 ? 388 A 1
+ATOM 1192 C CE . MET Axp A 161 ? 25.473 22.258 20.061 1 64.97 ? 388 A 1
+ATOM 1193 N N . THR Axp A 162 ? 27.717 23.001 24.543 1 65.99 ? 389 A 1
+ATOM 1194 C CA . THR Axp A 162 ? 28.998 23.321 25.16 1 65.63 ? 389 A 1
+ATOM 1195 C C . THR Axp A 162 ? 29.554 24.65 24.63 1 64.39 ? 389 A 1
+ATOM 1196 O O . THR Axp A 162 ? 30.318 24.681 23.653 1 66.08 ? 389 A 1
+ATOM 1197 C CB . THR Axp A 162 ? 30.043 22.165 24.907 1 65.99 ? 389 A 1
+ATOM 1198 O OG1 . THR Axp A 162 ? 29.373 20.894 24.874 1 66.98 ? 389 A 1
+ATOM 1199 C CG2 . THR Axp A 162 ? 31.106 22.13 26.023 1 67.97 ? 389 A 1
+ATOM 1200 N N . GLY Axp A 163 ? 29.177 25.742 25.272 1 61.95 ? 390 A 1
+ATOM 1201 C CA . GLY Axp A 163 ? 29.773 27.016 24.977 1 58.9 ? 390 A 1
+ATOM 1202 C C . GLY Axp A 163 ? 28.806 28.164 25.169 1 56.96 ? 390 A 1
+ATOM 1203 O O . GLY Axp A 163 ? 27.849 28.07 25.951 1 56.96 ? 390 A 1
+ATOM 1204 N N . ASP Axp A 164 ? 29.062 29.235 24.428 1 54.43 ? 391 A 1
+ATOM 1205 C CA . ASP Axp A 164 ? 28.289 30.466 24.504 1 51.99 ? 391 A 1
+ATOM 1206 C C . ASP Axp A 164 ? 27.1 30.422 23.545 1 50.02 ? 391 A 1
+ATOM 1207 O O . ASP Axp A 164 ? 26.463 31.466 23.365 1 50.1 ? 391 A 1
+ATOM 1208 C CB . ASP Axp A 164 ? 29.178 31.688 24.167 1 52.31 ? 391 A 1
+ATOM 1209 N N . THR Axp A 165 ? 26.804 29.25 22.931 1 46.21 ? 392 A 1
+ATOM 1210 C CA . THR Axp A 165 ? 25.644 29.125 21.999 1 43.16 ? 392 A 1
+ATOM 1211 C C . THR Axp A 165 ? 24.326 29.397 22.732 1 41.81 ? 392 A 1
+ATOM 1212 O O . THR Axp A 165 ? 23.541 30.232 22.305 1 39.78 ? 392 A 1
+ATOM 1213 C CB . THR Axp A 165 ? 25.536 27.768 21.247 1 42.55 ? 392 A 1
+ATOM 1214 O OG1 . THR Axp A 165 ? 26.599 27.686 20.315 1 40.28 ? 392 A 1
+ATOM 1215 C CG2 . THR Axp A 165 ? 24.206 27.716 20.463 1 43.44 ? 392 A 1
+ATOM 1216 N N . TYR Axp A 166 ? 24.115 28.676 23.83 1 40.14 ? 393 A 1
+ATOM 1217 C CA . TYR Axp A 166 ? 23.072 29.011 24.772 1 39.43 ? 393 A 1
+ATOM 1218 C C . TYR Axp A 166 ? 23.615 29.76 25.978 1 41.28 ? 393 A 1
+ATOM 1219 O O . TYR Axp A 166 ? 24.649 29.371 26.542 1 40.68 ? 393 A 1
+ATOM 1220 C CB . TYR Axp A 166 ? 22.374 27.762 25.242 1 36.91 ? 393 A 1
+ATOM 1221 C CG . TYR Axp A 166 ? 21.72 27.003 24.135 1 32.72 ? 393 A 1
+ATOM 1222 C CD1 . TYR Axp A 166 ? 22.403 25.984 23.455 1 28.6 ? 393 A 1
+ATOM 1223 C CD2 . TYR Axp A 166 ? 20.443 27.304 23.753 1 28.24 ? 393 A 1
+ATOM 1224 C CE1 . TYR Axp A 166 ? 21.826 25.28 22.436 1 28.8 ? 393 A 1
+ATOM 1225 C CE2 . TYR Axp A 166 ? 19.835 26.613 22.723 1 32.22 ? 393 A 1
+ATOM 1226 C CZ . TYR Axp A 166 ? 20.532 25.586 22.059 1 33.84 ? 393 A 1
+ATOM 1227 O OH . TYR Axp A 166 ? 19.897 24.854 21.071 1 30.98 ? 393 A 1
+ATOM 1228 N N . THR Axp A 167 ? 22.917 30.835 26.358 1 42.76 ? 394 A 1
+ATOM 1229 C CA . THR Axp A 167 ? 23.247 31.556 27.569 1 45.84 ? 394 A 1
+ATOM 1230 C C . THR Axp A 167 ? 22.07 31.618 28.522 1 46.93 ? 394 A 1
+ATOM 1231 O O . THR Axp A 167 ? 20.918 31.478 28.102 1 46.95 ? 394 A 1
+ATOM 1232 C CB . THR Axp A 167 ? 23.892 32.96 27.322 1 46.55 ? 394 A 1
+ATOM 1233 O OG1 . THR Axp A 167 ? 23.124 33.71 26.383 1 47.64 ? 394 A 1
+ATOM 1234 C CG2 . THR Axp A 167 ? 25.37 32.813 26.818 1 47.95 ? 394 A 1
+ATOM 1235 N N . ALA Axp A 168 ? 22.374 31.786 29.812 1 48.55 ? 395 A 1
+ATOM 1236 C CA . ALA Axp A 168 ? 21.345 31.742 30.855 1 50.31 ? 395 A 1
+ATOM 1237 C C . ALA Axp A 168 ? 20.392 32.949 30.818 1 51.43 ? 395 A 1
+ATOM 1238 O O . ALA Axp A 168 ? 20.773 34.081 30.515 1 50.48 ? 395 A 1
+ATOM 1239 C CB . ALA Axp A 168 ? 21.952 31.542 32.252 1 50.13 ? 395 A 1
+ATOM 1240 N N . HIS Axp A 169 ? 19.13 32.633 31.043 1 53.34 ? 396 A 1
+ATOM 1241 C CA . HIS Axp A 169 ? 18.086 33.603 31.255 1 56.96 ? 396 A 1
+ATOM 1242 C C . HIS Axp A 169 ? 17.124 32.937 32.241 1 57.05 ? 396 A 1
+ATOM 1243 O O . HIS Axp A 169 ? 16.336 32.072 31.842 1 57.45 ? 396 A 1
+ATOM 1244 C CB . HIS Axp A 169 ? 17.333 33.968 29.971 1 57.03 ? 396 A 1
+ATOM 1245 C CG . HIS Axp A 169 ? 16.104 34.797 30.229 1 64 ? 396 A 1
+ATOM 1246 N ND1 . HIS Axp A 169 ? 14.891 34.244 30.609 1 68.09 ? 396 A 1
+ATOM 1247 C CD2 . HIS Axp A 169 ? 15.907 36.141 30.193 1 67.45 ? 396 A 1
+ATOM 1248 C CE1 . HIS Axp A 169 ? 14 35.208 30.775 1 67.86 ? 396 A 1
+ATOM 1249 N NE2 . HIS Axp A 169 ? 14.59 36.367 30.529 1 68.39 ? 396 A 1
+ATOM 1250 N N . ALA Axp A 170 ? 17.224 33.325 33.516 1 57.62 ? 397 A 1
+ATOM 1251 C CA . ALA Axp A 170 ? 16.342 32.83 34.571 1 58.2 ? 397 A 1
+ATOM 1252 C C . ALA Axp A 170 ? 16.105 31.311 34.539 1 58.35 ? 397 A 1
+ATOM 1253 O O . ALA Axp A 170 ? 14.997 30.833 34.207 1 58.64 ? 397 A 1
+ATOM 1254 C CB . ALA Axp A 170 ? 15.038 33.564 34.528 1 58.69 ? 397 A 1
+ATOM 1255 N N . GLY Axp A 171 ? 17.151 30.558 34.884 1 57.85 ? 398 A 1
+ATOM 1256 C CA . GLY Axp A 171 ? 17.074 29.084 34.902 1 57.08 ? 398 A 1
+ATOM 1257 C C . GLY Axp A 171 ? 16.881 28.422 33.539 1 55.99 ? 398 A 1
+ATOM 1258 O O . GLY Axp A 171 ? 17.211 27.237 33.384 1 56.27 ? 398 A 1
+ATOM 1259 N N . ALA Axp A 172 ? 16.361 29.184 32.56 1 54.29 ? 399 A 1
+ATOM 1260 C CA . ALA Axp A 172 ? 16.367 28.764 31.151 1 52.19 ? 399 A 1
+ATOM 1261 C C . ALA Axp A 172 ? 17.588 29.262 30.389 1 50.17 ? 399 A 1
+ATOM 1262 O O . ALA Axp A 172 ? 18.143 30.288 30.695 1 48.56 ? 399 A 1
+ATOM 1263 C CB . ALA Axp A 172 ? 15.072 29.176 30.433 1 51.74 ? 399 A 1
+ATOM 1264 N N . LYS Axp A 173 ? 17.989 28.495 29.382 1 49.75 ? 400 A 1
+ATOM 1265 C CA . LYS Axp A 173 ? 19.054 28.897 28.454 1 48.19 ? 400 A 1
+ATOM 1266 C C . LYS Axp A 173 ? 18.489 29.165 27.056 1 46.1 ? 400 A 1
+ATOM 1267 O O . LYS Axp A 173 ? 17.695 28.402 26.529 1 46.42 ? 400 A 1
+ATOM 1268 C CB . LYS Axp A 173 ? 20.176 27.86 28.434 1 48.79 ? 400 A 1
+ATOM 1269 C CG . LYS Axp A 173 ? 20.504 27.29 29.82 1 49.98 ? 400 A 1
+ATOM 1270 C CD . LYS Axp A 173 ? 21.971 27.485 30.154 1 53.66 ? 400 A 1
+ATOM 1271 C CE . LYS Axp A 173 ? 22.785 26.331 29.659 1 55.99 ? 400 A 1
+ATOM 1272 N NZ . LYS Axp A 173 ? 24.223 26.737 29.467 1 61.69 ? 400 A 1
+ATOM 1273 N N . PHE Axp A 174 ? 18.864 30.298 26.49 1 44.56 ? 401 A 1
+ATOM 1274 C CA . PHE Axp A 174 ? 18.362 30.713 25.191 1 42.66 ? 401 A 1
+ATOM 1275 C C . PHE Axp A 174 ? 19.537 30.906 24.305 1 39.44 ? 401 A 1
+ATOM 1276 O O . PHE Axp A 174 ? 20.554 31.368 24.767 1 37.82 ? 401 A 1
+ATOM 1277 C CB . PHE Axp A 174 ? 17.509 31.996 25.288 1 44.65 ? 401 A 1
+ATOM 1278 C CG . PHE Axp A 174 ? 16.182 31.763 25.962 1 48.76 ? 401 A 1
+ATOM 1279 C CD1 . PHE Axp A 174 ? 15.732 32.61 26.953 1 53.13 ? 401 A 1
+ATOM 1280 C CD2 . PHE Axp A 174 ? 15.409 30.643 25.623 1 52.24 ? 401 A 1
+ATOM 1281 C CE1 . PHE Axp A 174 ? 14.531 32.366 27.594 1 55.57 ? 401 A 1
+ATOM 1282 C CE2 . PHE Axp A 174 ? 14.196 30.378 26.256 1 53.79 ? 401 A 1
+ATOM 1283 C CZ . PHE Axp A 174 ? 13.758 31.239 27.249 1 54.62 ? 401 A 1
+ATOM 1284 N N . PRO Axp A 175 ? 19.415 30.507 23.032 1 37.12 ? 402 A 1
+ATOM 1285 C CA . PRO Axp A 175 ? 20.485 30.842 22.074 1 34.92 ? 402 A 1
+ATOM 1286 C C . PRO Axp A 175 ? 20.244 32.256 21.608 1 33.89 ? 402 A 1
+ATOM 1287 O O . PRO Axp A 175 ? 19.472 32.424 20.666 1 34.86 ? 402 A 1
+ATOM 1288 C CB . PRO Axp A 175 ? 20.251 29.86 20.913 1 35.49 ? 402 A 1
+ATOM 1289 C CG . PRO Axp A 175 ? 18.737 29.443 21.033 1 35.31 ? 402 A 1
+ATOM 1290 C CD . PRO Axp A 175 ? 18.295 29.738 22.438 1 36.01 ? 402 A 1
+ATOM 1291 N N . ILE Axp A 176 ? 20.859 33.26 22.267 1 32.57 ? 403 A 1
+ATOM 1292 C CA . ILE Axp A 176 ? 20.637 34.711 22.002 1 30.8 ? 403 A 1
+ATOM 1293 C C . ILE Axp A 176 ? 20.604 35.15 20.552 1 30.39 ? 403 A 1
+ATOM 1294 O O . ILE Axp A 176 ? 19.762 35.992 20.122 1 29.72 ? 403 A 1
+ATOM 1295 C CB . ILE Axp A 176 ? 21.717 35.588 22.696 1 31.09 ? 403 A 1
+ATOM 1296 C CG1 . ILE Axp A 176 ? 21.726 35.377 24.235 1 34.67 ? 403 A 1
+ATOM 1297 C CG2 . ILE Axp A 176 ? 21.592 37.08 22.335 1 27.69 ? 403 A 1
+ATOM 1298 C CD1 . ILE Axp A 176 ? 20.379 35.378 24.896 1 37.56 ? 403 A 1
+ATOM 1299 N N . LYS Axp A 177 ? 21.604 34.67 19.815 1 29.89 ? 404 A 1
+ATOM 1300 C CA . LYS Axp A 177 ? 21.829 35.087 18.428 1 28.72 ? 404 A 1
+ATOM 1301 C C . LYS Axp A 177 ? 20.822 34.477 17.47 1 26.74 ? 404 A 1
+ATOM 1302 O O . LYS Axp A 177 ? 20.803 34.863 16.333 1 25.81 ? 404 A 1
+ATOM 1303 C CB . LYS Axp A 177 ? 23.257 34.714 18.002 1 29.98 ? 404 A 1
+ATOM 1304 C CG . LYS Axp A 177 ? 24.269 35.792 18.311 1 30.96 ? 404 A 1
+ATOM 1305 C CD . LYS Axp A 177 ? 25.713 35.218 18.453 1 32.98 ? 404 A 1
+ATOM 1306 C CE . LYS Axp A 177 ? 26.638 36.392 18.974 1 34.46 ? 404 A 1
+ATOM 1307 N NZ . LYS Axp A 177 ? 28.045 36.395 18.402 1 36.6 ? 404 A 1
+ATOM 1308 N N . TRP Axp A 178 ? 20.006 33.533 17.934 1 25.43 ? 405 A 1
+ATOM 1309 C CA . TRP Axp A 178 ? 18.854 33.025 17.137 1 26.84 ? 405 A 1
+ATOM 1310 C C . TRP Axp A 178 ? 17.481 33.558 17.564 1 28.16 ? 405 A 1
+ATOM 1311 O O . TRP Axp A 178 ? 16.495 33.261 16.896 1 29.15 ? 405 A 1
+ATOM 1312 C CB . TRP Axp A 178 ? 18.807 31.481 17.128 1 25.66 ? 405 A 1
+ATOM 1313 C CG . TRP Axp A 178 ? 19.923 30.84 16.222 1 25.24 ? 405 A 1
+ATOM 1314 C CD1 . TRP Axp A 178 ? 19.756 30.315 14.995 1 25.17 ? 405 A 1
+ATOM 1315 C CD2 . TRP Axp A 178 ? 21.341 30.701 16.529 1 24.15 ? 405 A 1
+ATOM 1316 N NE1 . TRP Axp A 178 ? 20.955 29.829 14.512 1 25.87 ? 405 A 1
+ATOM 1317 C CE2 . TRP Axp A 178 ? 21.938 30.059 15.434 1 25.74 ? 405 A 1
+ATOM 1318 C CE3 . TRP Axp A 178 ? 22.147 31.051 17.645 1 20.35 ? 405 A 1
+ATOM 1319 C CZ2 . TRP Axp A 178 ? 23.312 29.778 15.389 1 25.89 ? 405 A 1
+ATOM 1320 C CZ3 . TRP Axp A 178 ? 23.462 30.785 17.625 1 23.99 ? 405 A 1
+ATOM 1321 C CH2 . TRP Axp A 178 ? 24.064 30.155 16.482 1 26.72 ? 405 A 1
+ATOM 1322 N N . THR Axp A 179 ? 17.421 34.347 18.657 1 28.85 ? 406 A 1
+ATOM 1323 C CA . THR Axp A 179 ? 16.193 34.623 19.411 1 28.37 ? 406 A 1
+ATOM 1324 C C . THR Axp A 179 ? 15.545 35.958 19.044 1 29.25 ? 406 A 1
+ATOM 1325 O O . THR Axp A 179 ? 16.255 37.014 19 1 29.72 ? 406 A 1
+ATOM 1326 C CB . THR Axp A 179 ? 16.508 34.581 20.893 1 28.93 ? 406 A 1
+ATOM 1327 O OG1 . THR Axp A 179 ? 17.108 33.33 21.134 1 31.8 ? 406 A 1
+ATOM 1328 C CG2 . THR Axp A 179 ? 15.235 34.657 21.794 1 28.27 ? 406 A 1
+ATOM 1329 N N . ALA Axp A 180 ? 14.229 35.929 18.757 1 27.93 ? 407 A 1
+ATOM 1330 C CA . ALA Axp A 180 ? 13.565 37.131 18.246 1 28.52 ? 407 A 1
+ATOM 1331 C C . ALA Axp A 180 ? 13.616 38.202 19.367 1 28.35 ? 407 A 1
+ATOM 1332 O O . ALA Axp A 180 ? 13.733 37.838 20.524 1 29.38 ? 407 A 1
+ATOM 1333 C CB . ALA Axp A 180 ? 12.155 36.812 17.751 1 26.75 ? 407 A 1
+ATOM 1334 N N . PRO Axp A 181 ? 13.71 39.494 19.039 1 28.96 ? 408 A 1
+ATOM 1335 C CA . PRO Axp A 181 ? 13.745 40.51 20.132 1 31.13 ? 408 A 1
+ATOM 1336 C C . PRO Axp A 181 ? 12.605 40.362 21.166 1 32.9 ? 408 A 1
+ATOM 1337 O O . PRO Axp A 181 ? 12.861 40.47 22.386 1 33.7 ? 408 A 1
+ATOM 1338 C CB . PRO Axp A 181 ? 13.549 41.822 19.415 1 30.83 ? 408 A 1
+ATOM 1339 C CG . PRO Axp A 181 ? 13.831 41.553 17.989 1 30.43 ? 408 A 1
+ATOM 1340 C CD . PRO Axp A 181 ? 13.772 40.101 17.709 1 29.08 ? 408 A 1
+ATOM 1341 N N . GLU Axp A 182 ? 11.384 40.036 20.693 1 33.72 ? 409 A 1
+ATOM 1342 C CA . GLU Axp A 182 ? 10.202 40.012 21.581 1 34.14 ? 409 A 1
+ATOM 1343 C C . GLU Axp A 182 ? 10.363 38.875 22.534 1 35.1 ? 409 A 1
+ATOM 1344 O O . GLU Axp A 182 ? 9.846 38.918 23.658 1 37 ? 409 A 1
+ATOM 1345 C CB . GLU Axp A 182 ? 8.847 40.008 20.806 1 33.26 ? 409 A 1
+ATOM 1346 C CG . GLU Axp A 182 ? 8.419 38.731 19.967 1 32.18 ? 409 A 1
+ATOM 1347 C CD . GLU Axp A 182 ? 9.118 38.563 18.616 1 31.47 ? 409 A 1
+ATOM 1348 O OE1 . GLU Axp A 182 ? 9.943 39.397 18.185 1 29.41 ? 409 A 1
+ATOM 1349 O OE2 . GLU Axp A 182 ? 8.807 37.58 17.937 1 33.94 ? 409 A 1
+ATOM 1350 N N . SER Axp A 183 ? 11.136 37.878 22.111 1 35.63 ? 410 A 1
+ATOM 1351 C CA . SER Axp A 183 ? 11.415 36.696 22.927 1 35.7 ? 410 A 1
+ATOM 1352 C C . SER Axp A 183 ? 12.496 37.011 23.965 1 36.83 ? 410 A 1
+ATOM 1353 O O . SER Axp A 183 ? 12.402 36.556 25.117 1 37.26 ? 410 A 1
+ATOM 1354 C CB . SER Axp A 183 ? 11.829 35.508 22.06 1 34.84 ? 410 A 1
+ATOM 1355 O OG . SER Axp A 183 ? 10.954 35.267 20.964 1 32.93 ? 410 A 1
+ATOM 1356 N N . LEU Axp A 184 ? 13.536 37.768 23.548 1 37.57 ? 411 A 1
+ATOM 1357 C CA . LEU Axp A 184 ? 14.567 38.323 24.463 1 36.58 ? 411 A 1
+ATOM 1358 C C . LEU Axp A 184 ? 13.995 39.33 25.444 1 36.97 ? 411 A 1
+ATOM 1359 O O . LEU Axp A 184 ? 14.349 39.319 26.613 1 36.08 ? 411 A 1
+ATOM 1360 C CB . LEU Axp A 184 ? 15.704 39.018 23.71 1 35.68 ? 411 A 1
+ATOM 1361 C CG . LEU Axp A 184 ? 16.583 38.094 22.866 1 35.36 ? 411 A 1
+ATOM 1362 C CD1 . LEU Axp A 184 ? 17.407 38.949 21.882 1 32.06 ? 411 A 1
+ATOM 1363 C CD2 . LEU Axp A 184 ? 17.375 37.076 23.709 1 25.14 ? 411 A 1
+ATOM 1364 N N . ALA Axp A 185 ? 13.135 40.212 24.95 1 38.22 ? 412 A 1
+ATOM 1365 C CA . ALA Axp A 185 ? 12.527 41.252 25.793 1 40.69 ? 412 A 1
+ATOM 1366 C C . ALA Axp A 185 ? 11.392 40.791 26.706 1 42.48 ? 412 A 1
+ATOM 1367 O O . ALA Axp A 185 ? 11.392 41.16 27.885 1 44.04 ? 412 A 1
+ATOM 1368 C CB . ALA Axp A 185 ? 12.114 42.514 24.956 1 40.18 ? 412 A 1
+ATOM 1369 N N . TYR Axp A 186 ? 10.475 39.954 26.203 1 43.61 ? 413 A 1
+ATOM 1370 C CA . TYR Axp A 186 ? 9.196 39.719 26.877 1 44.84 ? 413 A 1
+ATOM 1371 C C . TYR Axp A 186 ? 8.87 38.244 27.057 1 45.52 ? 413 A 1
+ATOM 1372 O O . TYR Axp A 186 ? 7.786 37.896 27.523 1 45.59 ? 413 A 1
+ATOM 1373 C CB . TYR Axp A 186 ? 8.053 40.398 26.104 1 45.78 ? 413 A 1
+ATOM 1374 C CG . TYR Axp A 186 ? 8.302 41.853 25.796 1 46.83 ? 413 A 1
+ATOM 1375 C CD1 . TYR Axp A 186 ? 8.465 42.281 24.484 1 46.48 ? 413 A 1
+ATOM 1376 C CD2 . TYR Axp A 186 ? 8.373 42.814 26.824 1 48.35 ? 413 A 1
+ATOM 1377 C CE1 . TYR Axp A 186 ? 8.719 43.625 24.184 1 47.48 ? 413 A 1
+ATOM 1378 C CE2 . TYR Axp A 186 ? 8.638 44.185 26.538 1 48.41 ? 413 A 1
+ATOM 1379 C CZ . TYR Axp A 186 ? 8.799 44.572 25.212 1 49.64 ? 413 A 1
+ATOM 1380 O OH . TYR Axp A 186 ? 9.044 45.902 24.895 1 51.54 ? 413 A 1
+ATOM 1381 N N . ASN Axp A 187 ? 9.808 37.374 26.702 1 45.74 ? 414 A 1
+ATOM 1382 C CA . ASN Axp A 187 ? 9.608 35.946 26.808 1 45.63 ? 414 A 1
+ATOM 1383 C C . ASN Axp A 187 ? 8.479 35.419 25.906 1 44.69 ? 414 A 1
+ATOM 1384 O O . ASN Axp A 187 ? 7.917 34.355 26.156 1 43.14 ? 414 A 1
+ATOM 1385 C CB . ASN Axp A 187 ? 9.428 35.556 28.277 1 46.96 ? 414 A 1
+ATOM 1386 C CG . ASN Axp A 187 ? 10.553 36.098 29.143 1 50.43 ? 414 A 1
+ATOM 1387 O OD1 . ASN Axp A 187 ? 11.727 35.895 28.835 1 54.29 ? 414 A 1
+ATOM 1388 N ND2 . ASN Axp A 187 ? 10.204 36.824 30.2 1 52.26 ? 414 A 1
+ATOM 1389 N N . LYS Axp A 188 ? 8.234 36.157 24.823 1 43.8 ? 415 A 1
+ATOM 1390 C CA . LYS Axp A 188 ? 7.19 35.857 23.863 1 43.55 ? 415 A 1
+ATOM 1391 C C . LYS Axp A 188 ? 7.676 35.028 22.65 1 42.2 ? 415 A 1
+ATOM 1392 O O . LYS Axp A 188 ? 8.345 35.538 21.725 1 41.45 ? 415 A 1
+ATOM 1393 C CB . LYS Axp A 188 ? 6.557 37.15 23.379 1 44.21 ? 415 A 1
+ATOM 1394 C CG . LYS Axp A 188 ? 5.801 37.887 24.446 1 48.34 ? 415 A 1
+ATOM 1395 C CD . LYS Axp A 188 ? 4.939 38.975 23.859 1 52.82 ? 415 A 1
+ATOM 1396 C CE . LYS Axp A 188 ? 4.4 39.859 24.982 1 58.24 ? 415 A 1
+ATOM 1397 N NZ . LYS Axp A 188 ? 3.206 40.657 24.52 1 61.56 ? 415 A 1
+ATOM 1398 N N . PHE Axp A 189 ? 7.302 33.758 22.663 1 39.63 ? 416 A 1
+ATOM 1399 C CA . PHE Axp A 189 ? 7.607 32.861 21.594 1 38.43 ? 416 A 1
+ATOM 1400 C C . PHE Axp A 189 ? 6.343 32.623 20.801 1 37.74 ? 416 A 1
+ATOM 1401 O O . PHE Axp A 189 ? 5.29 32.523 21.378 1 39.48 ? 416 A 1
+ATOM 1402 C CB . PHE Axp A 189 ? 8.18 31.568 22.183 1 38.56 ? 416 A 1
+ATOM 1403 C CG . PHE Axp A 189 ? 9.517 31.773 22.842 1 38.38 ? 416 A 1
+ATOM 1404 C CD1 . PHE Axp A 189 ? 9.607 32.353 24.11 1 38.69 ? 416 A 1
+ATOM 1405 C CD2 . PHE Axp A 189 ? 10.703 31.452 22.157 1 38.51 ? 416 A 1
+ATOM 1406 C CE1 . PHE Axp A 189 ? 10.863 32.584 24.721 1 37.56 ? 416 A 1
+ATOM 1407 C CE2 . PHE Axp A 189 ? 11.966 31.656 22.739 1 36.78 ? 416 A 1
+ATOM 1408 C CZ . PHE Axp A 189 ? 12.053 32.229 24.016 1 38.74 ? 416 A 1
+ATOM 1409 N N . SER Axp A 190 ? 6.441 32.571 19.476 1 35.29 ? 417 A 1
+ATOM 1410 C CA . SER Axp A 190 ? 5.334 32.269 18.621 1 33.47 ? 417 A 1
+ATOM 1411 C C . SER Axp A 190 ? 5.989 31.798 17.359 1 33.76 ? 417 A 1
+ATOM 1412 O O . SER Axp A 190 ? 7.182 31.845 17.263 1 33.81 ? 417 A 1
+ATOM 1413 C CB . SER Axp A 190 ? 4.553 33.53 18.296 1 33.03 ? 417 A 1
+ATOM 1414 O OG . SER Axp A 190 ? 5.321 34.35 17.422 1 30.99 ? 417 A 1
+ATOM 1415 N N . ILE Axp A 191 ? 5.181 31.383 16.384 1 33.59 ? 418 A 1
+ATOM 1416 C CA . ILE Axp A 191 ? 5.607 30.951 15.088 1 33.16 ? 418 A 1
+ATOM 1417 C C . ILE Axp A 191 ? 6.391 32.03 14.395 1 33.37 ? 418 A 1
+ATOM 1418 O O . ILE Axp A 191 ? 7.331 31.723 13.64 1 34.83 ? 418 A 1
+ATOM 1419 C CB . ILE Axp A 191 ? 4.375 30.481 14.24 1 33.99 ? 418 A 1
+ATOM 1420 C CG1 . ILE Axp A 191 ? 4.736 29.307 13.353 1 32.69 ? 418 A 1
+ATOM 1421 C CG2 . ILE Axp A 191 ? 3.748 31.627 13.404 1 34.92 ? 418 A 1
+ATOM 1422 C CD1 . ILE Axp A 191 ? 5.012 29.787 12.044 1 39.13 ? 418 A 1
+ATOM 1423 N N . LYS Axp A 192 ? 6.038 33.287 14.677 1 32.34 ? 419 A 1
+ATOM 1424 C CA . LYS Axp A 192 ? 6.818 34.46 14.258 1 31.09 ? 419 A 1
+ATOM 1425 C C . LYS Axp A 192 ? 8.254 34.571 14.831 1 30.55 ? 419 A 1
+ATOM 1426 O O . LYS Axp A 192 ? 9.124 35.194 14.214 1 29.86 ? 419 A 1
+ATOM 1427 C CB . LYS Axp A 192 ? 6.058 35.736 14.596 1 29.77 ? 419 A 1
+ATOM 1428 C CG . LYS Axp A 192 ? 4.758 35.922 13.793 1 31.08 ? 419 A 1
+ATOM 1429 C CD . LYS Axp A 192 ? 5.005 35.74 12.318 1 32.89 ? 419 A 1
+ATOM 1430 C CE . LYS Axp A 192 ? 3.934 36.415 11.493 1 31.66 ? 419 A 1
+ATOM 1431 N NZ . LYS Axp A 192 ? 3.972 35.833 10.151 1 31.05 ? 419 A 1
+ATOM 1432 N N . SER Axp A 193 ? 8.51 34.047 16.02 1 29.58 ? 420 A 1
+ATOM 1433 C CA . SER Axp A 193 ? 9.893 34.09 16.472 1 29.96 ? 420 A 1
+ATOM 1434 C C . SER Axp A 193 ? 10.658 32.899 15.802 1 30.12 ? 420 A 1
+ATOM 1435 O O . SER Axp A 193 ? 11.879 32.96 15.552 1 30.41 ? 420 A 1
+ATOM 1436 C CB . SER Axp A 193 ? 9.997 34.149 17.982 1 29.17 ? 420 A 1
+ATOM 1437 O OG . SER Axp A 193 ? 9.317 33.077 18.605 1 31.62 ? 420 A 1
+ATOM 1438 N N . ASP Axp A 194 ? 9.907 31.853 15.45 1 28.53 ? 421 A 1
+ATOM 1439 C CA . ASP Axp A 194 ? 10.435 30.8 14.622 1 27.52 ? 421 A 1
+ATOM 1440 C C . ASP Axp A 194 ? 10.886 31.379 13.266 1 26.74 ? 421 A 1
+ATOM 1441 O O . ASP Axp A 194 ? 11.901 30.946 12.671 1 26.07 ? 421 A 1
+ATOM 1442 C CB . ASP Axp A 194 ? 9.389 29.704 14.421 1 25.49 ? 421 A 1
+ATOM 1443 C CG . ASP Axp A 194 ? 9.295 28.774 15.54 1 26.42 ? 421 A 1
+ATOM 1444 O OD1 . ASP Axp A 194 ? 10.115 28.834 16.531 1 27.06 ? 421 A 1
+ATOM 1445 O OD2 . ASP Axp A 194 ? 8.385 27.913 15.432 1 27.25 ? 421 A 1
+ATOM 1446 N N . VAL Axp A 195 ? 10.102 32.321 12.771 1 26.78 ? 422 A 1
+ATOM 1447 C CA . VAL Axp A 195 ? 10.411 32.997 11.496 1 27.03 ? 422 A 1
+ATOM 1448 C C . VAL Axp A 195 ? 11.684 33.775 11.642 1 26.32 ? 422 A 1
+ATOM 1449 O O . VAL Axp A 195 ? 12.54 33.653 10.775 1 27.48 ? 422 A 1
+ATOM 1450 C CB . VAL Axp A 195 ? 9.284 33.932 10.955 1 26.93 ? 422 A 1
+ATOM 1451 C CG1 . VAL Axp A 195 ? 9.76 34.62 9.679 1 22.61 ? 422 A 1
+ATOM 1452 C CG2 . VAL Axp A 195 ? 7.926 33.1 10.699 1 29.1 ? 422 A 1
+ATOM 1453 N N . TRP Axp A 196 ? 11.83 34.546 12.727 1 25.84 ? 423 A 1
+ATOM 1454 C CA . TRP Axp A 196 ? 13.12 35.193 13.04 1 25.79 ? 423 A 1
+ATOM 1455 C C . TRP Axp A 196 ? 14.321 34.229 13.058 1 24.58 ? 423 A 1
+ATOM 1456 O O . TRP Axp A 196 ? 15.308 34.445 12.347 1 26.42 ? 423 A 1
+ATOM 1457 C CB . TRP Axp A 196 ? 13.07 35.946 14.342 1 26.03 ? 423 A 1
+ATOM 1458 C CG . TRP Axp A 196 ? 14.363 36.723 14.628 1 28.25 ? 423 A 1
+ATOM 1459 C CD1 . TRP Axp A 196 ? 15.577 36.216 15.082 1 28.88 ? 423 A 1
+ATOM 1460 C CD2 . TRP Axp A 196 ? 14.543 38.146 14.508 1 27.73 ? 423 A 1
+ATOM 1461 N NE1 . TRP Axp A 196 ? 16.514 37.258 15.206 1 27.34 ? 423 A 1
+ATOM 1462 C CE2 . TRP Axp A 196 ? 15.902 38.445 14.899 1 28.46 ? 423 A 1
+ATOM 1463 C CE3 . TRP Axp A 196 ? 13.691 39.199 14.138 1 26.77 ? 423 A 1
+ATOM 1464 C CZ2 . TRP Axp A 196 ? 16.424 39.75 14.885 1 23.94 ? 423 A 1
+ATOM 1465 C CZ3 . TRP Axp A 196 ? 14.185 40.476 14.156 1 26.71 ? 423 A 1
+ATOM 1466 C CH2 . TRP Axp A 196 ? 15.572 40.741 14.51 1 28.75 ? 423 A 1
+ATOM 1467 N N . ALA Axp A 197 ? 14.213 33.138 13.8 1 23.51 ? 424 A 1
+ATOM 1468 C CA . ALA Axp A 197 ? 15.278 32.107 13.858 1 21.89 ? 424 A 1
+ATOM 1469 C C . ALA Axp A 197 ? 15.58 31.467 12.484 1 22.07 ? 424 A 1
+ATOM 1470 O O . ALA Axp A 197 ? 16.723 31.208 12.16 1 22.8 ? 424 A 1
+ATOM 1471 C CB . ALA Axp A 197 ? 14.926 31.065 14.885 1 20.22 ? 424 A 1
+ATOM 1472 N N . PHE Axp A 198 ? 14.561 31.268 11.653 1 22.03 ? 425 A 1
+ATOM 1473 C CA . PHE Axp A 198 ? 14.749 30.846 10.263 1 21.95 ? 425 A 1
+ATOM 1474 C C . PHE Axp A 198 ? 15.602 31.822 9.456 1 20.35 ? 425 A 1
+ATOM 1475 O O . PHE Axp A 198 ? 16.43 31.375 8.666 1 20.72 ? 425 A 1
+ATOM 1476 C CB . PHE Axp A 198 ? 13.38 30.628 9.531 1 23.28 ? 425 A 1
+ATOM 1477 C CG . PHE Axp A 198 ? 13.524 30.156 8.108 1 22.95 ? 425 A 1
+ATOM 1478 C CD1 . PHE Axp A 198 ? 13.814 28.79 7.827 1 26.32 ? 425 A 1
+ATOM 1479 C CD2 . PHE Axp A 198 ? 13.395 31.04 7.065 1 19.24 ? 425 A 1
+ATOM 1480 C CE1 . PHE Axp A 198 ? 13.956 28.345 6.529 1 20.93 ? 425 A 1
+ATOM 1481 C CE2 . PHE Axp A 198 ? 13.532 30.597 5.75 1 20.53 ? 425 A 1
+ATOM 1482 C CZ . PHE Axp A 198 ? 13.829 29.229 5.508 1 24.52 ? 425 A 1
+ATOM 1483 N N . GLY Axp A 199 ? 15.421 33.129 9.617 1 20.56 ? 426 A 1
+ATOM 1484 C CA . GLY Axp A 199 ? 16.301 34.096 8.946 1 21.41 ? 426 A 1
+ATOM 1485 C C . GLY Axp A 199 ? 17.774 33.946 9.368 1 23.64 ? 426 A 1
+ATOM 1486 O O . GLY Axp A 199 ? 18.677 34.152 8.575 1 25.27 ? 426 A 1
+ATOM 1487 N N . VAL Axp A 200 ? 18.039 33.529 10.603 1 23.31 ? 427 A 1
+ATOM 1488 C CA . VAL Axp A 200 ? 19.421 33.337 11.056 1 23.16 ? 427 A 1
+ATOM 1489 C C . VAL Axp A 200 ? 19.937 32.03 10.473 1 24.29 ? 427 A 1
+ATOM 1490 O O . VAL Axp A 200 ? 21.088 31.952 9.993 1 23.58 ? 427 A 1
+ATOM 1491 C CB . VAL Axp A 200 ? 19.461 33.279 12.609 1 22.7 ? 427 A 1
+ATOM 1492 C CG1 . VAL Axp A 200 ? 20.852 33.034 13.102 1 22.75 ? 427 A 1
+ATOM 1493 C CG2 . VAL Axp A 200 ? 18.903 34.556 13.128 1 19.2 ? 427 A 1
+ATOM 1494 N N . LEU Axp A 201 ? 19.055 31.018 10.493 1 24.09 ? 428 A 1
+ATOM 1495 C CA . LEU Axp A 201 ? 19.342 29.761 9.846 1 25.88 ? 428 A 1
+ATOM 1496 C C . LEU Axp A 201 ? 19.632 29.907 8.322 1 25.9 ? 428 A 1
+ATOM 1497 O O . LEU Axp A 201 ? 20.585 29.309 7.824 1 25.98 ? 428 A 1
+ATOM 1498 C CB . LEU Axp A 201 ? 18.237 28.759 10.169 1 25.7 ? 428 A 1
+ATOM 1499 C CG . LEU Axp A 201 ? 18.13 27.461 9.419 1 28.67 ? 428 A 1
+ATOM 1500 C CD1 . LEU Axp A 201 ? 19.462 26.722 9.236 1 25.19 ? 428 A 1
+ATOM 1501 C CD2 . LEU Axp A 201 ? 17.142 26.63 10.177 1 28.44 ? 428 A 1
+ATOM 1502 N N . LEU Axp A 202 ? 18.847 30.707 7.585 1 26.18 ? 429 A 1
+ATOM 1503 C CA . LEU Axp A 202 ? 19.27 31.16 6.206 1 25.5 ? 429 A 1
+ATOM 1504 C C . LEU Axp A 202 ? 20.726 31.628 6.075 1 24.85 ? 429 A 1
+ATOM 1505 O O . LEU Axp A 202 ? 21.436 31.217 5.146 1 24.64 ? 429 A 1
+ATOM 1506 C CB . LEU Axp A 202 ? 18.358 32.297 5.678 1 25.22 ? 429 A 1
+ATOM 1507 C CG . LEU Axp A 202 ? 16.927 31.903 5.286 1 23.52 ? 429 A 1
+ATOM 1508 C CD1 . LEU Axp A 202 ? 16.116 33.065 4.71 1 25.29 ? 429 A 1
+ATOM 1509 C CD2 . LEU Axp A 202 ? 16.995 30.754 4.286 1 31.05 ? 429 A 1
+ATOM 1510 N N . TRP Axp A 203 ? 21.168 32.475 7.017 1 24.54 ? 430 A 1
+ATOM 1511 C CA . TRP Axp A 203 ? 22.541 32.992 7.072 1 23.22 ? 430 A 1
+ATOM 1512 C C . TRP Axp A 203 ? 23.574 31.912 7.389 1 24.82 ? 430 A 1
+ATOM 1513 O O . TRP Axp A 203 ? 24.669 31.92 6.851 1 27.57 ? 430 A 1
+ATOM 1514 C CB . TRP Axp A 203 ? 22.577 34.149 8.04 1 23.02 ? 430 A 1
+ATOM 1515 C CG . TRP Axp A 203 ? 23.73 35.056 7.972 1 19.97 ? 430 A 1
+ATOM 1516 C CD1 . TRP Axp A 203 ? 23.799 36.245 7.335 1 21.3 ? 430 A 1
+ATOM 1517 C CD2 . TRP Axp A 203 ? 24.997 34.843 8.605 1 21.05 ? 430 A 1
+ATOM 1518 N NE1 . TRP Axp A 203 ? 25.049 36.811 7.548 1 26.42 ? 430 A 1
+ATOM 1519 C CE2 . TRP Axp A 203 ? 25.794 35.968 8.335 1 23.41 ? 430 A 1
+ATOM 1520 C CE3 . TRP Axp A 203 ? 25.518 33.815 9.439 1 19.49 ? 430 A 1
+ATOM 1521 C CZ2 . TRP Axp A 203 ? 27.15 36.088 8.821 1 25.02 ? 430 A 1
+ATOM 1522 C CZ3 . TRP Axp A 203 ? 26.861 33.945 9.919 1 21.91 ? 430 A 1
+ATOM 1523 C CH2 . TRP Axp A 203 ? 27.644 35.055 9.597 1 17.36 ? 430 A 1
+ATOM 1524 N N . GLU Axp A 204 ? 23.219 30.913 8.186 1 25.14 ? 431 A 1
+ATOM 1525 C CA . GLU Axp A 204 ? 24.087 29.785 8.437 1 23.77 ? 431 A 1
+ATOM 1526 C C . GLU Axp A 204 ? 24.299 28.986 7.186 1 24.47 ? 431 A 1
+ATOM 1527 O O . GLU Axp A 204 ? 25.413 28.519 6.923 1 25.26 ? 431 A 1
+ATOM 1528 C CB . GLU Axp A 204 ? 23.453 28.839 9.46 1 23.34 ? 431 A 1
+ATOM 1529 C CG . GLU Axp A 204 ? 23.325 29.426 10.807 1 21.5 ? 431 A 1
+ATOM 1530 C CD . GLU Axp A 204 ? 22.806 28.372 11.796 1 25.75 ? 431 A 1
+ATOM 1531 O OE1 . GLU Axp A 204 ? 23.66 27.646 12.432 1 25.01 ? 431 A 1
+ATOM 1532 O OE2 . GLU Axp A 204 ? 21.542 28.325 11.966 1 23.3 ? 431 A 1
+ATOM 1533 N N . ILE Axp A 205 ? 23.217 28.719 6.463 1 24.63 ? 432 A 1
+ATOM 1534 C CA . ILE Axp A 205 ? 23.284 27.982 5.206 1 23.74 ? 432 A 1
+ATOM 1535 C C . ILE Axp A 205 ? 24.224 28.698 4.198 1 23.97 ? 432 A 1
+ATOM 1536 O O . ILE Axp A 205 ? 25.166 28.09 3.678 1 26.1 ? 432 A 1
+ATOM 1537 C CB . ILE Axp A 205 ? 21.844 27.691 4.617 1 24.01 ? 432 A 1
+ATOM 1538 C CG1 . ILE Axp A 205 ? 21.102 26.641 5.483 1 24.36 ? 432 A 1
+ATOM 1539 C CG2 . ILE Axp A 205 ? 21.953 27.141 3.249 1 21.82 ? 432 A 1
+ATOM 1540 C CD1 . ILE Axp A 205 ? 19.543 26.545 5.231 1 22.22 ? 432 A 1
+ATOM 1541 N N . ALA Axp A 206 ? 24.014 29.985 3.998 1 24.07 ? 433 A 1
+ATOM 1542 C CA . ALA Axp A 206 ? 24.748 30.821 3.023 1 24.55 ? 433 A 1
+ATOM 1543 C C . ALA Axp A 206 ? 26.201 31.004 3.353 1 26.07 ? 433 A 1
+ATOM 1544 O O . ALA Axp A 206 ? 26.983 31.382 2.492 1 28.15 ? 433 A 1
+ATOM 1545 C CB . ALA Axp A 206 ? 24.087 32.253 2.9 1 23.19 ? 433 A 1
+ATOM 1546 N N . THR Axp A 207 ? 26.586 30.827 4.615 1 26.97 ? 434 A 1
+ATOM 1547 C CA . THR Axp A 207 ? 27.986 31.127 5 1 24.89 ? 434 A 1
+ATOM 1548 C C . THR Axp A 207 ? 28.62 29.77 5.219 1 26.27 ? 434 A 1
+ATOM 1549 O O . THR Axp A 207 ? 29.712 29.672 5.779 1 27.95 ? 434 A 1
+ATOM 1550 C CB . THR Axp A 207 ? 28.061 31.937 6.296 1 24.14 ? 434 A 1
+ATOM 1551 O OG1 . THR Axp A 207 ? 27.364 31.25 7.34 1 21.52 ? 434 A 1
+ATOM 1552 C CG2 . THR Axp A 207 ? 27.447 33.265 6.15 1 22.44 ? 434 A 1
+ATOM 1553 N N . TYR Axp A 208 ? 27.918 28.712 4.811 1 25.96 ? 435 A 1
+ATOM 1554 C CA . TYR Axp A 208 ? 28.358 27.356 5.094 1 25.84 ? 435 A 1
+ATOM 1555 C C . TYR Axp A 208 ? 28.664 27.074 6.581 1 26.54 ? 435 A 1
+ATOM 1556 O O . TYR Axp A 208 ? 29.728 26.517 6.909 1 27.54 ? 435 A 1
+ATOM 1557 C CB . TYR Axp A 208 ? 29.586 27.062 4.236 1 27.15 ? 435 A 1
+ATOM 1558 C CG . TYR Axp A 208 ? 29.301 26.895 2.771 1 25.81 ? 435 A 1
+ATOM 1559 C CD1 . TYR Axp A 208 ? 28.852 25.682 2.278 1 28.67 ? 435 A 1
+ATOM 1560 C CD2 . TYR Axp A 208 ? 29.463 27.946 1.884 1 25.51 ? 435 A 1
+ATOM 1561 C CE1 . TYR Axp A 208 ? 28.585 25.486 0.893 1 26.04 ? 435 A 1
+ATOM 1562 C CE2 . TYR Axp A 208 ? 29.149 27.781 0.533 1 25.82 ? 435 A 1
+ATOM 1563 C CZ . TYR Axp A 208 ? 28.74 26.526 0.054 1 27.28 ? 435 A 1
+ATOM 1564 O OH . TYR Axp A 208 ? 28.445 26.332 -1.276 1 29.98 ? 435 A 1
+ATOM 1565 N N . GLY Axp A 209 ? 27.733 27.446 7.478 1 26.77 ? 436 A 1
+ATOM 1566 C CA . GLY Axp A 209 ? 27.826 27.166 8.884 1 26.43 ? 436 A 1
+ATOM 1567 C C . GLY Axp A 209 ? 28.723 28.124 9.671 1 28.14 ? 436 A 1
+ATOM 1568 O O . GLY Axp A 209 ? 29.371 27.722 10.668 1 28.55 ? 436 A 1
+ATOM 1569 N N . MET Axp A 210 ? 28.798 29.373 9.248 1 28 ? 437 A 1
+ATOM 1570 C CA . MET Axp A 210 ? 29.48 30.352 10.08 1 31.36 ? 437 A 1
+ATOM 1571 C C . MET Axp A 210 ? 28.632 30.657 11.307 1 29 ? 437 A 1
+ATOM 1572 O O . MET Axp A 210 ? 27.392 30.484 11.286 1 27.62 ? 437 A 1
+ATOM 1573 C CB . MET Axp A 210 ? 29.724 31.626 9.295 1 30.56 ? 437 A 1
+ATOM 1574 C CG . MET Axp A 210 ? 31.014 32.369 9.622 1 34.89 ? 437 A 1
+ATOM 1575 S SD . MET Axp A 210 ? 31.42 33.318 8.109 1 40.15 ? 437 A 1
+ATOM 1576 C CE . MET Axp A 210 ? 32.722 32.318 7.37 1 40.94 ? 437 A 1
+ATOM 1577 N N . SER Axp A 211 ? 29.277 31.096 12.377 1 27.59 ? 438 A 1
+ATOM 1578 C CA . SER Axp A 211 ? 28.519 31.58 13.536 1 28.35 ? 438 A 1
+ATOM 1579 C C . SER Axp A 211 ? 28.011 32.965 13.253 1 26.62 ? 438 A 1
+ATOM 1580 O O . SER Axp A 211 ? 28.713 33.734 12.695 1 26 ? 438 A 1
+ATOM 1581 C CB . SER Axp A 211 ? 29.357 31.629 14.802 1 30.31 ? 438 A 1
+ATOM 1582 O OG . SER Axp A 211 ? 29.67 30.318 15.225 1 34.74 ? 438 A 1
+ATOM 1583 N N . PRO Axp A 212 ? 26.749 33.241 13.625 1 27.35 ? 439 A 1
+ATOM 1584 C CA . PRO Axp A 212 ? 26.002 34.479 13.417 1 26.77 ? 439 A 1
+ATOM 1585 C C . PRO Axp A 212 ? 26.589 35.595 14.287 1 27.43 ? 439 A 1
+ATOM 1586 O O . PRO Axp A 212 ? 27.163 35.309 15.349 1 28.76 ? 439 A 1
+ATOM 1587 C CB . PRO Axp A 212 ? 24.632 34.141 14.003 1 27.33 ? 439 A 1
+ATOM 1588 C CG . PRO Axp A 212 ? 24.603 32.718 14.282 1 25.71 ? 439 A 1
+ATOM 1589 C CD . PRO Axp A 212 ? 25.953 32.242 14.398 1 25.83 ? 439 A 1
+ATOM 1590 N N . TYR Axp A 213 ? 26.429 36.833 13.862 1 26.65 ? 440 A 1
+ATOM 1591 C CA . TYR Axp A 213 ? 26.967 37.973 14.553 1 27.4 ? 440 A 1
+ATOM 1592 C C . TYR Axp A 213 ? 28.418 37.734 15.015 1 28.26 ? 440 A 1
+ATOM 1593 O O . TYR Axp A 213 ? 28.688 37.776 16.21 1 27.38 ? 440 A 1
+ATOM 1594 C CB . TYR Axp A 213 ? 26.074 38.338 15.736 1 27.87 ? 440 A 1
+ATOM 1595 C CG . TYR Axp A 213 ? 24.618 38.554 15.388 1 26.83 ? 440 A 1
+ATOM 1596 C CD1 . TYR Axp A 213 ? 23.687 37.485 15.489 1 25.85 ? 440 A 1
+ATOM 1597 C CD2 . TYR Axp A 213 ? 24.169 39.779 14.968 1 25.69 ? 440 A 1
+ATOM 1598 C CE1 . TYR Axp A 213 ? 22.355 37.661 15.176 1 26.56 ? 440 A 1
+ATOM 1599 C CE2 . TYR Axp A 213 ? 22.807 39.968 14.642 1 29.05 ? 440 A 1
+ATOM 1600 C CZ . TYR Axp A 213 ? 21.913 38.906 14.787 1 27.63 ? 440 A 1
+ATOM 1601 O OH . TYR Axp A 213 ? 20.587 39.06 14.452 1 28.17 ? 440 A 1
+ATOM 1602 N N . PRO Axp A 214 ? 29.352 37.488 14.067 1 28.93 ? 441 A 1
+ATOM 1603 C CA . PRO Axp A 214 ? 30.705 37.047 14.506 1 30.15 ? 441 A 1
+ATOM 1604 C C . PRO Axp A 214 ? 31.419 38.076 15.416 1 29.92 ? 441 A 1
+ATOM 1605 O O . PRO Axp A 214 ? 31.452 39.259 15.072 1 30.91 ? 441 A 1
+ATOM 1606 C CB . PRO Axp A 214 ? 31.478 36.853 13.182 1 28.44 ? 441 A 1
+ATOM 1607 C CG . PRO Axp A 214 ? 30.525 36.985 12.095 1 28.84 ? 441 A 1
+ATOM 1608 C CD . PRO Axp A 214 ? 29.252 37.603 12.605 1 28.6 ? 441 A 1
+ATOM 1609 N N . GLY Axp A 215 ? 31.958 37.588 16.536 1 29.96 ? 442 A 1
+ATOM 1610 C CA . GLY Axp A 215 ? 32.619 38.349 17.567 1 30.45 ? 442 A 1
+ATOM 1611 C C . GLY Axp A 215 ? 31.79 39.345 18.361 1 32.47 ? 442 A 1
+ATOM 1612 O O . GLY Axp A 215 ? 32.322 40.025 19.268 1 32.85 ? 442 A 1
+ATOM 1613 N N . ILE Axp A 216 ? 30.504 39.488 18.032 1 32.49 ? 443 A 1
+ATOM 1614 C CA . ILE Axp A 216 ? 29.691 40.496 18.688 1 33.1 ? 443 A 1
+ATOM 1615 C C . ILE Axp A 216 ? 29.274 39.951 20.05 1 34.5 ? 443 A 1
+ATOM 1616 O O . ILE Axp A 216 ? 28.714 38.833 20.12 1 35.44 ? 443 A 1
+ATOM 1617 C CB . ILE Axp A 216 ? 28.529 40.846 17.802 1 32.93 ? 443 A 1
+ATOM 1618 C CG1 . ILE Axp A 216 ? 29.054 41.694 16.643 1 32.18 ? 443 A 1
+ATOM 1619 C CG2 . ILE Axp A 216 ? 27.452 41.562 18.593 1 31.35 ? 443 A 1
+ATOM 1620 C CD1 . ILE Axp A 216 ? 28.036 41.931 15.543 1 30.64 ? 443 A 1
+ATOM 1621 N N . ASP Axp A 217 ? 29.581 40.653 21.147 1 35.95 ? 444 A 1
+ATOM 1622 C CA . ASP Axp A 217 ? 29.148 40.081 22.44 1 37.69 ? 444 A 1
+ATOM 1623 C C . ASP Axp A 217 ? 27.658 40.069 22.573 1 38.03 ? 444 A 1
+ATOM 1624 O O . ASP Axp A 217 ? 26.944 41.03 22.175 1 37.31 ? 444 A 1
+ATOM 1625 C CB . ASP Axp A 217 ? 29.707 40.718 23.735 1 39.61 ? 444 A 1
+ATOM 1626 C CG . ASP Axp A 217 ? 29.495 42.204 23.817 1 42.22 ? 444 A 1
+ATOM 1627 O OD1 . ASP Axp A 217 ? 29.654 42.813 22.742 1 48.8 ? 444 A 1
+ATOM 1628 O OD2 . ASP Axp A 217 ? 29.236 42.748 24.938 1 39.3 ? 444 A 1
+ATOM 1629 N N . LEU Axp A 218 ? 27.266 38.964 23.188 1 37.28 ? 445 A 1
+ATOM 1630 C CA . LEU Axp A 218 ? 25.952 38.629 23.546 1 38.4 ? 445 A 1
+ATOM 1631 C C . LEU Axp A 218 ? 25.155 39.717 24.18 1 38 ? 445 A 1
+ATOM 1632 O O . LEU Axp A 218 ? 23.99 39.84 23.886 1 38.83 ? 445 A 1
+ATOM 1633 C CB . LEU Axp A 218 ? 25.982 37.405 24.438 1 38.63 ? 445 A 1
+ATOM 1634 C CG . LEU Axp A 218 ? 26.546 36.235 23.63 1 39.65 ? 445 A 1
+ATOM 1635 C CD1 . LEU Axp A 218 ? 26.663 34.961 24.461 1 42.96 ? 445 A 1
+ATOM 1636 C CD2 . LEU Axp A 218 ? 25.66 35.987 22.435 1 40.94 ? 445 A 1
+ATOM 1637 N N . SER Axp A 219 ? 25.769 40.519 25.023 1 38.19 ? 446 A 1
+ATOM 1638 C CA . SER Axp A 219 ? 25.023 41.475 25.807 1 37.57 ? 446 A 1
+ATOM 1639 C C . SER Axp A 219 ? 24.704 42.744 24.987 1 36.97 ? 446 A 1
+ATOM 1640 O O . SER Axp A 219 ? 23.891 43.579 25.385 1 35.11 ? 446 A 1
+ATOM 1641 C CB . SER Axp A 219 ? 25.796 41.724 27.105 1 38.78 ? 446 A 1
+ATOM 1642 O OG . SER Axp A 219 ? 26.959 42.469 26.857 1 41.15 ? 446 A 1
+ATOM 1643 N N . GLN Axp A 220 ? 25.298 42.861 23.796 1 35.94 ? 447 A 1
+ATOM 1644 C CA . GLN Axp A 220 ? 24.971 43.993 22.941 1 35.33 ? 447 A 1
+ATOM 1645 C C . GLN Axp A 220 ? 24.085 43.676 21.762 1 34.49 ? 447 A 1
+ATOM 1646 O O . GLN Axp A 220 ? 23.79 44.544 20.959 1 35.81 ? 447 A 1
+ATOM 1647 C CB . GLN Axp A 220 ? 26.228 44.743 22.49 1 35.83 ? 447 A 1
+ATOM 1648 C CG . GLN Axp A 220 ? 26.999 45.389 23.682 1 36.51 ? 447 A 1
+ATOM 1649 C CD . GLN Axp A 220 ? 28.257 46.125 23.228 1 35.33 ? 447 A 1
+ATOM 1650 O OE1 . GLN Axp A 220 ? 28.178 47.186 22.598 1 29.57 ? 447 A 1
+ATOM 1651 N NE2 . GLN Axp A 220 ? 29.427 45.566 23.572 1 34.67 ? 447 A 1
+ATOM 1652 N N . VAL Axp A 221 ? 23.634 42.439 21.672 1 34.13 ? 448 A 1
+ATOM 1653 C CA . VAL Axp A 221 ? 22.886 41.98 20.497 1 32.66 ? 448 A 1
+ATOM 1654 C C . VAL Axp A 221 ? 21.517 42.661 20.464 1 32.85 ? 448 A 1
+ATOM 1655 O O . VAL Axp A 221 ? 21.201 43.311 19.469 1 31.05 ? 448 A 1
+ATOM 1656 C CB . VAL Axp A 221 ? 22.834 40.427 20.388 1 32.69 ? 448 A 1
+ATOM 1657 C CG1 . VAL Axp A 221 ? 21.719 39.972 19.337 1 30.99 ? 448 A 1
+ATOM 1658 C CG2 . VAL Axp A 221 ? 24.23 39.899 20.023 1 26.54 ? 448 A 1
+ATOM 1659 N N . TYR Axp A 222 ? 20.759 42.581 21.578 1 34.08 ? 449 A 1
+ATOM 1660 C CA . TYR Axp A 222 ? 19.471 43.262 21.673 1 35.03 ? 449 A 1
+ATOM 1661 C C . TYR Axp A 222 ? 19.556 44.741 21.277 1 36.34 ? 449 A 1
+ATOM 1662 O O . TYR Axp A 222 ? 18.89 45.151 20.316 1 35.42 ? 449 A 1
+ATOM 1663 C CB . TYR Axp A 222 ? 18.792 43.075 23.036 1 35.58 ? 449 A 1
+ATOM 1664 C CG . TYR Axp A 222 ? 17.328 43.572 23.026 1 38 ? 449 A 1
+ATOM 1665 C CD1 . TYR Axp A 222 ? 16.254 42.671 22.864 1 33.84 ? 449 A 1
+ATOM 1666 C CD2 . TYR Axp A 222 ? 17.023 44.949 23.159 1 37.51 ? 449 A 1
+ATOM 1667 C CE1 . TYR Axp A 222 ? 14.965 43.098 22.858 1 35.38 ? 449 A 1
+ATOM 1668 C CE2 . TYR Axp A 222 ? 15.68 45.404 23.162 1 35.97 ? 449 A 1
+ATOM 1669 C CZ . TYR Axp A 222 ? 14.664 44.476 22.986 1 38.89 ? 449 A 1
+ATOM 1670 O OH . TYR Axp A 222 ? 13.311 44.9 22.966 1 40.56 ? 449 A 1
+ATOM 1671 N N . GLU Axp A 223 ? 20.384 45.522 21.997 1 37.31 ? 450 A 1
+ATOM 1672 C CA . GLU Axp A 223 ? 20.623 46.951 21.699 1 39.1 ? 450 A 1
+ATOM 1673 C C . GLU Axp A 223 ? 20.922 47.211 20.226 1 36.83 ? 450 A 1
+ATOM 1674 O O . GLU Axp A 223 ? 20.46 48.215 19.648 1 37.29 ? 450 A 1
+ATOM 1675 C CB . GLU Axp A 223 ? 21.818 47.479 22.513 1 39.46 ? 450 A 1
+ATOM 1676 C CG . GLU Axp A 223 ? 21.557 47.955 23.949 1 45.01 ? 450 A 1
+ATOM 1677 C CD . GLU Axp A 223 ? 22.84 47.896 24.864 1 46.89 ? 450 A 1
+ATOM 1678 O OE1 . GLU Axp A 223 ? 23.976 48.162 24.355 1 53.31 ? 450 A 1
+ATOM 1679 O OE2 . GLU Axp A 223 ? 22.706 47.582 26.096 1 54.8 ? 450 A 1
+ATOM 1680 N N . LEU Axp A 224 ? 21.731 46.35 19.603 1 34.84 ? 451 A 1
+ATOM 1681 C CA . LEU Axp A 224 ? 22.022 46.507 18.162 1 32.88 ? 451 A 1
+ATOM 1682 C C . LEU Axp A 224 ? 20.806 46.256 17.26 1 31.9 ? 451 A 1
+ATOM 1683 O O . LEU Axp A 224 ? 20.625 46.94 16.263 1 31.39 ? 451 A 1
+ATOM 1684 C CB . LEU Axp A 224 ? 23.146 45.568 17.755 1 33.1 ? 451 A 1
+ATOM 1685 C CG . LEU Axp A 224 ? 24.573 46.038 18.018 1 33.3 ? 451 A 1
+ATOM 1686 C CD1 . LEU Axp A 224 ? 25.456 44.816 17.853 1 34.24 ? 451 A 1
+ATOM 1687 C CD2 . LEU Axp A 224 ? 24.947 47.131 17.008 1 30.74 ? 451 A 1
+ATOM 1688 N N . LEU Axp A 225 ? 20.003 45.239 17.588 1 31.08 ? 452 A 1
+ATOM 1689 C CA . LEU Axp A 225 ? 18.82 44.899 16.799 1 31.39 ? 452 A 1
+ATOM 1690 C C . LEU Axp A 225 ? 17.81 46.037 16.94 1 32.53 ? 452 A 1
+ATOM 1691 O O . LEU Axp A 225 ? 17.164 46.423 15.93 1 32.6 ? 452 A 1
+ATOM 1692 C CB . LEU Axp A 225 ? 18.177 43.545 17.203 1 30.12 ? 452 A 1
+ATOM 1693 C CG . LEU Axp A 225 ? 19.043 42.289 17.096 1 27.15 ? 452 A 1
+ATOM 1694 C CD1 . LEU Axp A 225 ? 18.401 41.118 17.795 1 23.82 ? 452 A 1
+ATOM 1695 C CD2 . LEU Axp A 225 ? 19.317 41.992 15.662 1 20.22 ? 452 A 1
+ATOM 1696 N N . GLU Axp A 226 ? 17.703 46.582 18.154 1 33.05 ? 453 A 1
+ATOM 1697 C CA . GLU Axp A 226 ? 16.879 47.764 18.384 1 36.14 ? 453 A 1
+ATOM 1698 C C . GLU Axp A 226 ? 17.327 48.949 17.527 1 35.19 ? 453 A 1
+ATOM 1699 O O . GLU Axp A 226 ? 16.481 49.648 16.953 1 34.15 ? 453 A 1
+ATOM 1700 C CB . GLU Axp A 226 ? 16.732 48.103 19.879 1 35.89 ? 453 A 1
+ATOM 1701 C CG . GLU Axp A 226 ? 15.613 49.135 20.181 1 40.29 ? 453 A 1
+ATOM 1702 C CD . GLU Axp A 226 ? 15.052 49.035 21.618 1 42.63 ? 453 A 1
+ATOM 1703 O OE1 . GLU Axp A 226 ? 15.852 48.909 22.593 1 52.73 ? 453 A 1
+ATOM 1704 O OE2 . GLU Axp A 226 ? 13.795 49.067 21.782 1 50.86 ? 453 A 1
+ATOM 1705 N N . LYS Axp A 227 ? 18.643 49.118 17.339 1 35.41 ? 454 A 1
+ATOM 1706 C CA . LYS Axp A 227 ? 19.142 50.259 16.543 1 34.5 ? 454 A 1
+ATOM 1707 C C . LYS Axp A 227 ? 19.193 49.91 15.131 1 34.63 ? 454 A 1
+ATOM 1708 O O . LYS Axp A 227 ? 19.677 50.697 14.33 1 35.59 ? 454 A 1
+ATOM 1709 C CB . LYS Axp A 227 ? 20.497 50.799 16.98 1 35.45 ? 454 A 1
+ATOM 1710 C CG . LYS Axp A 227 ? 20.598 51.159 18.475 1 37.56 ? 454 A 1
+ATOM 1711 C CD . LYS Axp A 227 ? 21.349 52.409 18.666 1 45.66 ? 454 A 1
+ATOM 1712 C CE . LYS Axp A 227 ? 20.838 53.184 19.889 1 48.99 ? 454 A 1
+ATOM 1713 N NZ . LYS Axp A 227 ? 21.68 52.861 21.065 1 50.69 ? 454 A 1
+ATOM 1714 N N . ASP Axp A 228 ? 18.692 48.719 14.809 1 35.03 ? 455 A 1
+ATOM 1715 C CA . ASP Axp A 228 ? 18.434 48.311 13.443 1 34.68 ? 455 A 1
+ATOM 1716 C C . ASP Axp A 228 ? 19.619 47.684 12.733 1 33.51 ? 455 A 1
+ATOM 1717 O O . ASP Axp A 228 ? 19.687 47.659 11.495 1 33.51 ? 455 A 1
+ATOM 1718 C CB . ASP Axp A 228 ? 17.912 49.485 12.656 1 36.99 ? 455 A 1
+ATOM 1719 C CG . ASP Axp A 228 ? 16.496 49.295 12.259 1 44.12 ? 455 A 1
+ATOM 1720 O OD1 . ASP Axp A 228 ? 16.263 48.39 11.371 1 46.05 ? 455 A 1
+ATOM 1721 O OD2 . ASP Axp A 228 ? 15.654 50.057 12.852 1 48.28 ? 455 A 1
+ATOM 1722 N N . TYR Axp A 229 ? 20.548 47.165 13.521 1 31.68 ? 456 A 1
+ATOM 1723 C CA . TYR Axp A 229 ? 21.624 46.436 12.963 1 30.68 ? 456 A 1
+ATOM 1724 C C . TYR Axp A 229 ? 21.089 45.043 12.613 1 29.9 ? 456 A 1
+ATOM 1725 O O . TYR Axp A 229 ? 20.39 44.408 13.4 1 29.86 ? 456 A 1
+ATOM 1726 C CB . TYR Axp A 229 ? 22.766 46.301 13.968 1 30.36 ? 456 A 1
+ATOM 1727 C CG . TYR Axp A 229 ? 23.906 45.497 13.369 1 29.69 ? 456 A 1
+ATOM 1728 C CD1 . TYR Axp A 229 ? 24.849 46.112 12.545 1 25.88 ? 456 A 1
+ATOM 1729 C CD2 . TYR Axp A 229 ? 24.012 44.126 13.6 1 26.45 ? 456 A 1
+ATOM 1730 C CE1 . TYR Axp A 229 ? 25.891 45.4 12.013 1 28.94 ? 456 A 1
+ATOM 1731 C CE2 . TYR Axp A 229 ? 25.055 43.385 13.046 1 28.86 ? 456 A 1
+ATOM 1732 C CZ . TYR Axp A 229 ? 25.996 44.032 12.255 1 29.45 ? 456 A 1
+ATOM 1733 O OH . TYR Axp A 229 ? 26.999 43.301 11.652 1 29.37 ? 456 A 1
+ATOM 1734 N N . ARG Axp A 230 ? 21.442 44.595 11.416 1 29.05 ? 457 A 1
+ATOM 1735 C CA . ARG Axp A 230 ? 21.201 43.255 10.97 1 27.99 ? 457 A 1
+ATOM 1736 C C . ARG Axp A 230 ? 22.502 42.762 10.337 1 27.92 ? 457 A 1
+ATOM 1737 O O . ARG Axp A 230 ? 23.316 43.537 9.842 1 27.65 ? 457 A 1
+ATOM 1738 C CB . ARG Axp A 230 ? 20.057 43.274 9.936 1 27.83 ? 457 A 1
+ATOM 1739 C CG . ARG Axp A 230 ? 18.698 43.79 10.46 1 26.78 ? 457 A 1
+ATOM 1740 C CD . ARG Axp A 230 ? 18.216 42.923 11.651 1 30.24 ? 457 A 1
+ATOM 1741 N NE . ARG Axp A 230 ? 16.869 43.285 12.036 1 31.81 ? 457 A 1
+ATOM 1742 C CZ . ARG Axp A 230 ? 16.516 44.191 12.945 1 33.46 ? 457 A 1
+ATOM 1743 N NH1 . ARG Axp A 230 ? 17.432 44.857 13.691 1 24.35 ? 457 A 1
+ATOM 1744 N NH2 . ARG Axp A 230 ? 15.196 44.4 13.122 1 32.42 ? 457 A 1
+ATOM 1745 N N . MET Axp A 231 ? 22.704 41.46 10.36 1 28.62 ? 458 A 1
+ATOM 1746 C CA . MET Axp A 231 ? 23.872 40.848 9.725 1 27.73 ? 458 A 1
+ATOM 1747 C C . MET Axp A 231 ? 23.852 41.134 8.263 1 29.25 ? 458 A 1
+ATOM 1748 O O . MET Axp A 231 ? 22.764 41.214 7.656 1 30.08 ? 458 A 1
+ATOM 1749 C CB . MET Axp A 231 ? 23.84 39.355 9.938 1 25.97 ? 458 A 1
+ATOM 1750 C CG . MET Axp A 231 ? 24.289 38.959 11.3 1 23.25 ? 458 A 1
+ATOM 1751 S SD . MET Axp A 231 ? 24.403 37.167 11.342 1 28.53 ? 458 A 1
+ATOM 1752 C CE . MET Axp A 231 ? 22.686 36.632 11.31 1 19.63 ? 458 A 1
+ATOM 1753 N N . GLU Axp A 232 ? 25.044 41.299 7.684 1 31.53 ? 459 A 1
+ATOM 1754 C CA . GLU Axp A 232 ? 25.208 41.613 6.229 1 33.57 ? 459 A 1
+ATOM 1755 C C . GLU Axp A 232 ? 24.882 40.424 5.352 1 33.07 ? 459 A 1
+ATOM 1756 O O . GLU Axp A 232 ? 24.816 39.314 5.848 1 32.94 ? 459 A 1
+ATOM 1757 C CB . GLU Axp A 232 ? 26.61 42.172 5.89 1 33.73 ? 459 A 1
+ATOM 1758 C CG . GLU Axp A 232 ? 27.828 41.157 6.001 1 37.07 ? 459 A 1
+ATOM 1759 C CD . GLU Axp A 232 ? 28.137 40.624 7.442 1 41.37 ? 459 A 1
+ATOM 1760 O OE1 . GLU Axp A 232 ? 27.349 40.93 8.375 1 40.34 ? 459 A 1
+ATOM 1761 O OE2 . GLU Axp A 232 ? 29.185 39.899 7.651 1 39.87 ? 459 A 1
+ATOM 1762 N N . ARG Axp A 233 ? 24.656 40.688 4.065 1 34.35 ? 460 A 1
+ATOM 1763 C CA . ARG Axp A 233 ? 24.489 39.647 3.053 1 36.14 ? 460 A 1
+ATOM 1764 C C . ARG Axp A 233 ? 25.795 38.883 2.945 1 36.59 ? 460 A 1
+ATOM 1765 O O . ARG Axp A 233 ? 26.857 39.483 2.729 1 37.72 ? 460 A 1
+ATOM 1766 C CB . ARG Axp A 233 ? 24.111 40.249 1.688 1 36.59 ? 460 A 1
+ATOM 1767 C CG . ARG Axp A 233 ? 23.516 39.209 0.663 1 37.9 ? 460 A 1
+ATOM 1768 C CD . ARG Axp A 233 ? 23.161 39.819 -0.697 1 37.3 ? 460 A 1
+ATOM 1769 N NE . ARG Axp A 233 ? 24.282 40.617 -1.105 1 41.36 ? 460 A 1
+ATOM 1770 C CZ . ARG Axp A 233 ? 25.271 40.124 -1.837 1 47.44 ? 460 A 1
+ATOM 1771 N NH1 . ARG Axp A 233 ? 25.197 38.87 -2.277 1 44.61 ? 460 A 1
+ATOM 1772 N NH2 . ARG Axp A 233 ? 26.327 40.891 -2.143 1 49.93 ? 460 A 1
+ATOM 1773 N N . PRO Axp A 234 ? 25.751 37.559 3.138 1 36.3 ? 461 A 1
+ATOM 1774 C CA . PRO Axp A 234 ? 27.006 36.821 2.896 1 36.9 ? 461 A 1
+ATOM 1775 C C . PRO Axp A 234 ? 27.555 36.941 1.444 1 38.39 ? 461 A 1
+ATOM 1776 O O . PRO Axp A 234 ? 26.873 37.397 0.542 1 37.66 ? 461 A 1
+ATOM 1777 C CB . PRO Axp A 234 ? 26.643 35.371 3.274 1 35.88 ? 461 A 1
+ATOM 1778 C CG . PRO Axp A 234 ? 25.436 35.555 4.221 1 33.75 ? 461 A 1
+ATOM 1779 C CD . PRO Axp A 234 ? 24.67 36.685 3.606 1 35.41 ? 461 A 1
+ATOM 1780 N N . GLU Axp A 235 ? 28.816 36.573 1.254 1 41.09 ? 462 A 1
+ATOM 1781 C CA . GLU Axp A 235 ? 29.407 36.582 -0.059 1 44.36 ? 462 A 1
+ATOM 1782 C C . GLU Axp A 235 ? 28.682 35.52 -0.886 1 42.91 ? 462 A 1
+ATOM 1783 O O . GLU Axp A 235 ? 28.595 34.381 -0.451 1 42.74 ? 462 A 1
+ATOM 1784 C CB . GLU Axp A 235 ? 30.904 36.28 0.032 1 44.79 ? 462 A 1
+ATOM 1785 C CG . GLU Axp A 235 ? 31.764 36.954 -1.083 1 47.69 ? 462 A 1
+ATOM 1786 C CD . GLU Axp A 235 ? 33.181 36.399 -1.071 1 50.51 ? 462 A 1
+ATOM 1787 O OE1 . GLU Axp A 235 ? 33.363 35.303 -0.471 1 57.93 ? 462 A 1
+ATOM 1788 O OE2 . GLU Axp A 235 ? 34.114 37.044 -1.633 1 57.17 ? 462 A 1
+ATOM 1789 N N . GLY Axp A 236 ? 28.083 35.918 -2.017 1 42.22 ? 463 A 1
+ATOM 1790 C CA . GLY Axp A 236 ? 27.489 34.925 -2.926 1 41.34 ? 463 A 1
+ATOM 1791 C C . GLY Axp A 236 ? 26.04 34.56 -2.661 1 41.11 ? 463 A 1
+ATOM 1792 O O . GLY Axp A 236 ? 25.501 33.661 -3.29 1 41.39 ? 463 A 1
+ATOM 1793 N N . CYS Axp A 237 ? 25.399 35.253 -1.728 1 39.66 ? 464 A 1
+ATOM 1794 C CA . CYS Axp A 237 ? 24.026 34.922 -1.329 1 39.68 ? 464 A 1
+ATOM 1795 C C . CYS Axp A 237 ? 23.121 35.707 -2.253 1 39.78 ? 464 A 1
+ATOM 1796 O O . CYS Axp A 237 ? 23.308 36.897 -2.356 1 39.33 ? 464 A 1
+ATOM 1797 C CB . CYS Axp A 237 ? 23.762 35.291 0.152 1 38.71 ? 464 A 1
+ATOM 1798 S SG . CYS Axp A 237 ? 22.03 35.316 0.634 1 35.61 ? 464 A 1
+ATOM 1799 N N . PRO Axp A 238 ? 22.157 35.032 -2.93 1 40.29 ? 465 A 1
+ATOM 1800 C CA . PRO Axp A 238 ? 21.306 35.726 -3.902 1 40.72 ? 465 A 1
+ATOM 1801 C C . PRO Axp A 238 ? 20.567 36.798 -3.161 1 41.47 ? 465 A 1
+ATOM 1802 O O . PRO Axp A 238 ? 20.204 36.612 -2.009 1 43.73 ? 465 A 1
+ATOM 1803 C CB . PRO Axp A 238 ? 20.332 34.627 -4.383 1 40.18 ? 465 A 1
+ATOM 1804 C CG . PRO Axp A 238 ? 21.078 33.317 -4.111 1 39.61 ? 465 A 1
+ATOM 1805 C CD . PRO Axp A 238 ? 21.822 33.59 -2.836 1 40.05 ? 465 A 1
+ATOM 1806 N N . GLU Axp A 239 ? 20.34 37.914 -3.812 1 41.55 ? 466 A 1
+ATOM 1807 C CA . GLU Axp A 239 ? 19.792 39.078 -3.184 1 41.15 ? 466 A 1
+ATOM 1808 C C . GLU Axp A 239 ? 18.362 38.846 -2.672 1 40.8 ? 466 A 1
+ATOM 1809 O O . GLU Axp A 239 ? 17.944 39.452 -1.681 1 41.71 ? 466 A 1
+ATOM 1810 C CB . GLU Axp A 239 ? 19.866 40.265 -4.188 1 42.02 ? 466 A 1
+ATOM 1811 N N . LYS Axp A 240 ? 17.616 37.983 -3.361 1 39.2 ? 467 A 1
+ATOM 1812 C CA . LYS Axp A 240 ? 16.247 37.656 -2.994 1 37.03 ? 467 A 1
+ATOM 1813 C C . LYS Axp A 240 ? 16.177 36.752 -1.771 1 36.06 ? 467 A 1
+ATOM 1814 O O . LYS Axp A 240 ? 15.221 36.843 -0.995 1 35.63 ? 467 A 1
+ATOM 1815 C CB . LYS Axp A 240 ? 15.488 37.022 -4.189 1 37.45 ? 467 A 1
+ATOM 1816 N N . VAL Axp A 241 ? 17.172 35.876 -1.607 1 34.97 ? 468 A 1
+ATOM 1817 C CA . VAL Axp A 241 ? 17.306 35.116 -0.395 1 33.66 ? 468 A 1
+ATOM 1818 C C . VAL Axp A 241 ? 17.612 36.107 0.743 1 34.51 ? 468 A 1
+ATOM 1819 O O . VAL Axp A 241 ? 16.995 36.033 1.818 1 34.94 ? 468 A 1
+ATOM 1820 C CB . VAL Axp A 241 ? 18.354 33.953 -0.56 1 34.47 ? 468 A 1
+ATOM 1821 C CG1 . VAL Axp A 241 ? 18.722 33.273 0.801 1 29.05 ? 468 A 1
+ATOM 1822 C CG2 . VAL Axp A 241 ? 17.795 32.913 -1.514 1 29.17 ? 468 A 1
+ATOM 1823 N N . TYR Axp A 242 ? 18.475 37.093 0.481 1 33.76 ? 469 A 1
+ATOM 1824 C CA . TYR Axp A 242 ? 18.841 38.038 1.532 1 34.18 ? 469 A 1
+ATOM 1825 C C . TYR Axp A 242 ? 17.688 38.966 1.944 1 34.96 ? 469 A 1
+ATOM 1826 O O . TYR Axp A 242 ? 17.561 39.308 3.145 1 35.45 ? 469 A 1
+ATOM 1827 C CB . TYR Axp A 242 ? 20.029 38.885 1.156 1 33.37 ? 469 A 1
+ATOM 1828 C CG . TYR Axp A 242 ? 20.48 39.836 2.266 1 33.92 ? 469 A 1
+ATOM 1829 C CD1 . TYR Axp A 242 ? 20.884 39.338 3.499 1 31.99 ? 469 A 1
+ATOM 1830 C CD2 . TYR Axp A 242 ? 20.508 41.228 2.068 1 34.3 ? 469 A 1
+ATOM 1831 C CE1 . TYR Axp A 242 ? 21.299 40.163 4.497 1 32.97 ? 469 A 1
+ATOM 1832 C CE2 . TYR Axp A 242 ? 20.943 42.081 3.05 1 31.99 ? 469 A 1
+ATOM 1833 C CZ . TYR Axp A 242 ? 21.333 41.537 4.281 1 33.56 ? 469 A 1
+ATOM 1834 O OH . TYR Axp A 242 ? 21.782 42.314 5.31 1 31.91 ? 469 A 1
+ATOM 1835 N N . GLU Axp A 243 ? 16.871 39.352 0.959 1 34.8 ? 470 A 1
+ATOM 1836 C CA . GLU Axp A 243 ? 15.691 40.158 1.144 1 35.12 ? 470 A 1
+ATOM 1837 C C . GLU Axp A 243 ? 14.673 39.384 2.003 1 35.34 ? 470 A 1
+ATOM 1838 O O . GLU Axp A 243 ? 14.041 39.92 2.934 1 35.26 ? 470 A 1
+ATOM 1839 C CB . GLU Axp A 243 ? 15.132 40.492 -0.238 1 36.13 ? 470 A 1
+ATOM 1840 N N . LEU Axp A 244 ? 14.569 38.094 1.718 1 35.44 ? 471 A 1
+ATOM 1841 C CA . LEU Axp A 244 ? 13.808 37.191 2.554 1 35.96 ? 471 A 1
+ATOM 1842 C C . LEU Axp A 244 ? 14.315 37.11 4.024 1 35.68 ? 471 A 1
+ATOM 1843 O O . LEU Axp A 244 ? 13.515 37.162 4.98 1 35.55 ? 471 A 1
+ATOM 1844 C CB . LEU Axp A 244 ? 13.846 35.833 1.922 1 35.67 ? 471 A 1
+ATOM 1845 C CG . LEU Axp A 244 ? 12.616 34.948 1.948 1 40.22 ? 471 A 1
+ATOM 1846 C CD1 . LEU Axp A 244 ? 11.234 35.701 1.814 1 42.72 ? 471 A 1
+ATOM 1847 C CD2 . LEU Axp A 244 ? 12.837 33.977 0.808 1 40.31 ? 471 A 1
+ATOM 1848 N N . MET Axp A 245 ? 15.639 36.968 4.187 1 35.75 ? 472 A 1
+ATOM 1849 C CA . MET Axp A 245 ? 16.287 37.006 5.505 1 34.84 ? 472 A 1
+ATOM 1850 C C . MET Axp A 245 ? 15.893 38.27 6.201 1 33.38 ? 472 A 1
+ATOM 1851 O O . MET Axp A 245 ? 15.459 38.228 7.318 1 32.38 ? 472 A 1
+ATOM 1852 C CB . MET Axp A 245 ? 17.795 37.063 5.347 1 35.59 ? 472 A 1
+ATOM 1853 C CG . MET Axp A 245 ? 18.47 35.802 5.467 1 34.75 ? 472 A 1
+ATOM 1854 S SD . MET Axp A 245 ? 20.23 36.155 5.538 1 33.99 ? 472 A 1
+ATOM 1855 C CE . MET Axp A 245 ? 20.718 35.043 4.175 1 31.42 ? 472 A 1
+ATOM 1856 N N . ARG Axp A 246 ? 16.076 39.384 5.497 1 32.95 ? 473 A 1
+ATOM 1857 C CA . ARG Axp A 246 ? 15.697 40.721 5.993 1 33.76 ? 473 A 1
+ATOM 1858 C C . ARG Axp A 246 ? 14.228 40.859 6.451 1 34.06 ? 473 A 1
+ATOM 1859 O O . ARG Axp A 246 ? 13.99 41.565 7.427 1 35.23 ? 473 A 1
+ATOM 1860 C CB . ARG Axp A 246 ? 16.102 41.817 5.001 1 33.27 ? 473 A 1
+ATOM 1861 C CG . ARG Axp A 246 ? 17.569 42.139 5.07 1 32.58 ? 473 A 1
+ATOM 1862 C CD . ARG Axp A 246 ? 17.89 42.638 6.515 1 33.05 ? 473 A 1
+ATOM 1863 N NE . ARG Axp A 246 ? 19.121 43.378 6.44 1 37.81 ? 473 A 1
+ATOM 1864 C CZ . ARG Axp A 246 ? 19.263 44.67 6.667 1 37.32 ? 473 A 1
+ATOM 1865 N NH1 . ARG Axp A 246 ? 18.257 45.429 7.118 1 34.01 ? 473 A 1
+ATOM 1866 N NH2 . ARG Axp A 246 ? 20.469 45.17 6.503 1 37.37 ? 473 A 1
+ATOM 1867 N N . ALA Axp A 247 ? 13.292 40.155 5.795 1 32.47 ? 474 A 1
+ATOM 1868 C CA . ALA Axp A 247 ? 11.903 40.11 6.226 1 32.78 ? 474 A 1
+ATOM 1869 C C . ALA Axp A 247 ? 11.66 39.241 7.498 1 32.86 ? 474 A 1
+ATOM 1870 O O . ALA Axp A 247 ? 10.852 39.6 8.379 1 32.08 ? 474 A 1
+ATOM 1871 C CB . ALA Axp A 247 ? 11.072 39.586 5.084 1 33.58 ? 474 A 1
+ATOM 1872 N N . CYS Axp A 248 ? 12.34 38.081 7.583 1 31.47 ? 475 A 1
+ATOM 1873 C CA . CYS Axp A 248 ? 12.315 37.276 8.804 1 30.05 ? 475 A 1
+ATOM 1874 C C . CYS Axp A 248 ? 12.784 38.065 10.031 1 29.39 ? 475 A 1
+ATOM 1875 O O . CYS Axp A 248 ? 12.274 37.847 11.11 1 29.82 ? 475 A 1
+ATOM 1876 C CB . CYS Axp A 248 ? 13.159 36.03 8.623 1 30.07 ? 475 A 1
+ATOM 1877 S SG . CYS Axp A 248 ? 12.567 35.022 7.269 1 31.24 ? 475 A 1
+ATOM 1878 N N . TRP Axp A 249 ? 13.712 39.005 9.829 1 28.21 ? 476 A 1
+ATOM 1879 C CA . TRP Axp A 249 ? 14.244 39.869 10.863 1 28.59 ? 476 A 1
+ATOM 1880 C C . TRP Axp A 249 ? 13.515 41.208 11.052 1 29.92 ? 476 A 1
+ATOM 1881 O O . TRP Axp A 249 ? 14.071 42.135 11.626 1 30.31 ? 476 A 1
+ATOM 1882 C CB . TRP Axp A 249 ? 15.742 40.142 10.601 1 26.68 ? 476 A 1
+ATOM 1883 C CG . TRP Axp A 249 ? 16.593 38.925 10.553 1 24.2 ? 476 A 1
+ATOM 1884 C CD1 . TRP Axp A 249 ? 16.361 37.74 11.198 1 24.99 ? 476 A 1
+ATOM 1885 C CD2 . TRP Axp A 249 ? 17.836 38.767 9.857 1 25.7 ? 476 A 1
+ATOM 1886 N NE1 . TRP Axp A 249 ? 17.362 36.832 10.928 1 27.49 ? 476 A 1
+ATOM 1887 C CE2 . TRP Axp A 249 ? 18.299 37.44 10.124 1 27.25 ? 476 A 1
+ATOM 1888 C CE3 . TRP Axp A 249 ? 18.62 39.61 9.019 1 26.06 ? 476 A 1
+ATOM 1889 C CZ2 . TRP Axp A 249 ? 19.494 36.947 9.585 1 23.51 ? 476 A 1
+ATOM 1890 C CZ3 . TRP Axp A 249 ? 19.815 39.127 8.512 1 22.93 ? 476 A 1
+ATOM 1891 C CH2 . TRP Axp A 249 ? 20.236 37.812 8.787 1 24.4 ? 476 A 1
+ATOM 1892 N N . GLN Axp A 250 ? 12.273 41.328 10.58 1 31.11 ? 477 A 1
+ATOM 1893 C CA . GLN Axp A 250 ? 11.466 42.516 10.88 1 31.43 ? 477 A 1
+ATOM 1894 C C . GLN Axp A 250 ? 11.333 42.654 12.365 1 31.41 ? 477 A 1
+ATOM 1895 O O . GLN Axp A 250 ? 11.018 41.688 13.075 1 31.63 ? 477 A 1
+ATOM 1896 C CB . GLN Axp A 250 ? 10.061 42.414 10.249 1 32.46 ? 477 A 1
+ATOM 1897 C CG . GLN Axp A 250 ? 9.913 42.948 8.823 1 34.13 ? 477 A 1
+ATOM 1898 C CD . GLN Axp A 250 ? 10.501 44.351 8.639 1 36.74 ? 477 A 1
+ATOM 1899 O OE1 . GLN Axp A 250 ? 10.232 45.278 9.418 1 39.25 ? 477 A 1
+ATOM 1900 N NE2 . GLN Axp A 250 ? 11.286 44.51 7.608 1 35.53 ? 477 A 1
+ATOM 1901 N N . TRP Axp A 251 ? 11.538 43.866 12.855 1 34.02 ? 478 A 1
+ATOM 1902 C CA . TRP Axp A 251 ? 11.38 44.146 14.3 1 35.05 ? 478 A 1
+ATOM 1903 C C . TRP Axp A 251 ? 10.049 43.616 14.814 1 36.13 ? 478 A 1
+ATOM 1904 O O . TRP Axp A 251 ? 10.01 42.943 15.867 1 35.74 ? 478 A 1
+ATOM 1905 C CB . TRP Axp A 251 ? 11.539 45.635 14.634 1 35.34 ? 478 A 1
+ATOM 1906 C CG . TRP Axp A 251 ? 11.563 45.949 16.152 1 36.08 ? 478 A 1
+ATOM 1907 C CD1 . TRP Axp A 251 ? 10.581 46.58 16.89 1 37.35 ? 478 A 1
+ATOM 1908 C CD2 . TRP Axp A 251 ? 12.613 45.624 17.09 1 35.59 ? 478 A 1
+ATOM 1909 N NE1 . TRP Axp A 251 ? 10.978 46.673 18.232 1 37.35 ? 478 A 1
+ATOM 1910 C CE2 . TRP Axp A 251 ? 12.201 46.076 18.371 1 36.99 ? 478 A 1
+ATOM 1911 C CE3 . TRP Axp A 251 ? 13.851 44.993 16.971 1 34.44 ? 478 A 1
+ATOM 1912 C CZ2 . TRP Axp A 251 ? 12.981 45.897 19.507 1 38.19 ? 478 A 1
+ATOM 1913 C CZ3 . TRP Axp A 251 ? 14.634 44.826 18.105 1 35.61 ? 478 A 1
+ATOM 1914 C CH2 . TRP Axp A 251 ? 14.205 45.275 19.35 1 36.65 ? 478 A 1
+ATOM 1915 N N . ASN Axp A 252 ? 8.961 43.912 14.083 1 37.73 ? 479 A 1
+ATOM 1916 C CA . ASN Axp A 252 ? 7.616 43.585 14.588 1 38.41 ? 479 A 1
+ATOM 1917 C C . ASN Axp A 252 ? 7.263 42.178 14.126 1 37.93 ? 479 A 1
+ATOM 1918 O O . ASN Axp A 252 ? 7.334 41.872 12.937 1 37.5 ? 479 A 1
+ATOM 1919 C CB . ASN Axp A 252 ? 6.603 44.693 14.189 1 39.38 ? 479 A 1
+ATOM 1920 C CG . ASN Axp A 252 ? 5.132 44.445 14.708 1 40.34 ? 479 A 1
+ATOM 1921 O OD1 . ASN Axp A 252 ? 4.205 45.023 14.153 1 49.04 ? 479 A 1
+ATOM 1922 N ND2 . ASN Axp A 252 ? 4.934 43.645 15.753 1 42.04 ? 479 A 1
+ATOM 1923 N N . PRO Axp A 253 ? 6.925 41.296 15.077 1 38.68 ? 480 A 1
+ATOM 1924 C CA . PRO Axp A 253 ? 6.582 39.922 14.681 1 39.2 ? 480 A 1
+ATOM 1925 C C . PRO Axp A 253 ? 5.527 39.902 13.563 1 40.51 ? 480 A 1
+ATOM 1926 O O . PRO Axp A 253 ? 5.683 39.172 12.615 1 41.74 ? 480 A 1
+ATOM 1927 C CB . PRO Axp A 253 ? 6.032 39.284 15.966 1 38.61 ? 480 A 1
+ATOM 1928 C CG . PRO Axp A 253 ? 6.378 40.178 17.069 1 38.89 ? 480 A 1
+ATOM 1929 C CD . PRO Axp A 253 ? 6.822 41.521 16.535 1 38.06 ? 480 A 1
+ATOM 1930 N N . SER Axp A 254 ? 4.478 40.713 13.651 1 41.16 ? 481 A 1
+ATOM 1931 C CA . SER Axp A 254 ? 3.426 40.686 12.643 1 41.72 ? 481 A 1
+ATOM 1932 C C . SER Axp A 254 ? 3.876 41.194 11.274 1 41.74 ? 481 A 1
+ATOM 1933 O O . SER Axp A 254 ? 3.203 40.901 10.275 1 41.34 ? 481 A 1
+ATOM 1934 C CB . SER Axp A 254 ? 2.184 41.443 13.134 1 42.31 ? 481 A 1
+ATOM 1935 O OG . SER Axp A 254 ? 2.295 42.838 12.881 1 46.74 ? 481 A 1
+ATOM 1936 N N . ASP Axp A 255 ? 5.006 41.932 11.197 1 41.57 ? 482 A 1
+ATOM 1937 C CA . ASP Axp A 255 ? 5.551 42.301 9.869 1 41.06 ? 482 A 1
+ATOM 1938 C C . ASP Axp A 255 ? 6.389 41.173 9.237 1 41.08 ? 482 A 1
+ATOM 1939 O O . ASP Axp A 255 ? 6.895 41.315 8.127 1 42.25 ? 482 A 1
+ATOM 1940 C CB . ASP Axp A 255 ? 6.35 43.585 9.874 1 41.71 ? 482 A 1
+ATOM 1941 C CG . ASP Axp A 255 ? 5.533 44.788 10.282 1 43.85 ? 482 A 1
+ATOM 1942 O OD1 . ASP Axp A 255 ? 4.356 44.847 9.877 1 47.84 ? 482 A 1
+ATOM 1943 O OD2 . ASP Axp A 255 ? 6.078 45.693 10.978 1 44.01 ? 482 A 1
+ATOM 1944 N N . ARG Axp A 256 ? 6.525 40.046 9.928 1 39.41 ? 483 A 1
+ATOM 1945 C CA . ARG Axp A 256 ? 7.351 38.981 9.416 1 37.5 ? 483 A 1
+ATOM 1946 C C . ARG Axp A 256 ? 6.435 38.134 8.528 1 37.89 ? 483 A 1
+ATOM 1947 O O . ARG Axp A 256 ? 5.265 37.871 8.911 1 38.49 ? 483 A 1
+ATOM 1948 C CB . ARG Axp A 256 ? 7.947 38.162 10.591 1 36.03 ? 483 A 1
+ATOM 1949 C CG . ARG Axp A 256 ? 9.08 38.893 11.351 1 34.87 ? 483 A 1
+ATOM 1950 C CD . ARG Axp A 256 ? 9.553 38.198 12.665 1 35.02 ? 483 A 1
+ATOM 1951 N NE . ARG Axp A 256 ? 10.061 39.187 13.635 1 29.18 ? 483 A 1
+ATOM 1952 C CZ . ARG Axp A 256 ? 10.082 38.996 14.951 1 26.6 ? 483 A 1
+ATOM 1953 N NH1 . ARG Axp A 256 ? 9.608 37.862 15.475 1 22.46 ? 483 A 1
+ATOM 1954 N NH2 . ARG Axp A 256 ? 10.496 39.965 15.762 1 24.88 ? 483 A 1
+ATOM 1955 N N . PRO Axp A 257 ? 6.962 37.649 7.394 1 37.09 ? 484 A 1
+ATOM 1956 C CA . PRO Axp A 257 ? 6.186 36.758 6.548 1 36.84 ? 484 A 1
+ATOM 1957 C C . PRO Axp A 257 ? 5.914 35.468 7.278 1 36.84 ? 484 A 1
+ATOM 1958 O O . PRO Axp A 257 ? 6.514 35.183 8.342 1 37.85 ? 484 A 1
+ATOM 1959 C CB . PRO Axp A 257 ? 7.133 36.447 5.35 1 37.31 ? 484 A 1
+ATOM 1960 C CG . PRO Axp A 257 ? 8.455 36.974 5.692 1 36.6 ? 484 A 1
+ATOM 1961 C CD . PRO Axp A 257 ? 8.344 37.86 6.895 1 37.64 ? 484 A 1
+ATOM 1962 N N . SER Axp A 258 ? 5.038 34.673 6.69 1 35.8 ? 485 A 1
+ATOM 1963 C CA . SER Axp A 258 ? 4.629 33.4 7.227 1 36 ? 485 A 1
+ATOM 1964 C C . SER Axp A 258 ? 5.554 32.369 6.572 1 34.43 ? 485 A 1
+ATOM 1965 O O . SER Axp A 258 ? 6.205 32.664 5.576 1 34.21 ? 485 A 1
+ATOM 1966 C CB . SER Axp A 258 ? 3.157 33.141 6.848 1 35.99 ? 485 A 1
+ATOM 1967 O OG . SER Axp A 258 ? 3.082 32.978 5.423 1 39.95 ? 485 A 1
+ATOM 1968 N N . PHE Axp A 259 ? 5.643 31.18 7.134 1 33.85 ? 486 A 1
+ATOM 1969 C CA . PHE Axp A 259 ? 6.383 30.108 6.476 1 34.25 ? 486 A 1
+ATOM 1970 C C . PHE Axp A 259 ? 5.685 29.644 5.17 1 35.58 ? 486 A 1
+ATOM 1971 O O . PHE Axp A 259 ? 6.366 29.264 4.208 1 35.56 ? 486 A 1
+ATOM 1972 C CB . PHE Axp A 259 ? 6.603 28.956 7.43 1 33.43 ? 486 A 1
+ATOM 1973 C CG . PHE Axp A 259 ? 7.639 29.229 8.52 1 33.44 ? 486 A 1
+ATOM 1974 C CD1 . PHE Axp A 259 ? 9.009 29.392 8.205 1 33.06 ? 486 A 1
+ATOM 1975 C CD2 . PHE Axp A 259 ? 7.259 29.269 9.859 1 31.7 ? 486 A 1
+ATOM 1976 C CE1 . PHE Axp A 259 ? 9.983 29.61 9.21 1 29.97 ? 486 A 1
+ATOM 1977 C CE2 . PHE Axp A 259 ? 8.212 29.468 10.888 1 32.93 ? 486 A 1
+ATOM 1978 C CZ . PHE Axp A 259 ? 9.579 29.62 10.555 1 33.65 ? 486 A 1
+ATOM 1979 N N . ALA Axp A 260 ? 4.341 29.703 5.114 1 36.29 ? 487 A 1
+ATOM 1980 C CA . ALA Axp A 260 ? 3.596 29.573 3.812 1 37.09 ? 487 A 1
+ATOM 1981 C C . ALA Axp A 260 ? 4.195 30.471 2.736 1 36.95 ? 487 A 1
+ATOM 1982 O O . ALA Axp A 260 ? 4.595 30.018 1.671 1 35.53 ? 487 A 1
+ATOM 1983 C CB . ALA Axp A 260 ? 2.104 29.934 3.991 1 36.84 ? 487 A 1
+ATOM 1984 N N . GLU Axp A 261 ? 4.22 31.77 3.04 1 38.5 ? 488 A 1
+ATOM 1985 C CA . GLU Axp A 261 ? 4.826 32.774 2.177 1 39.39 ? 488 A 1
+ATOM 1986 C C . GLU Axp A 261 ? 6.255 32.433 1.807 1 39.71 ? 488 A 1
+ATOM 1987 O O . GLU Axp A 261 ? 6.567 32.388 0.614 1 42.36 ? 488 A 1
+ATOM 1988 C CB . GLU Axp A 261 ? 4.768 34.125 2.856 1 40.62 ? 488 A 1
+ATOM 1989 C CG . GLU Axp A 261 ? 3.366 34.628 3.016 1 43.62 ? 488 A 1
+ATOM 1990 C CD . GLU Axp A 261 ? 3.316 36.041 3.493 1 51.03 ? 488 A 1
+ATOM 1991 O OE1 . GLU Axp A 261 ? 4.364 36.731 3.397 1 53.85 ? 488 A 1
+ATOM 1992 O OE2 . GLU Axp A 261 ? 2.221 36.487 3.924 1 53.09 ? 488 A 1
+ATOM 1993 N N . ILE Axp A 262 ? 7.094 32.129 2.812 1 38.3 ? 489 A 1
+ATOM 1994 C CA . ILE Axp A 262 ? 8.529 31.887 2.634 1 35.03 ? 489 A 1
+ATOM 1995 C C . ILE Axp A 262 ? 8.782 30.678 1.791 1 35.63 ? 489 A 1
+ATOM 1996 O O . ILE Axp A 262 ? 9.638 30.696 0.908 1 34.25 ? 489 A 1
+ATOM 1997 C CB . ILE Axp A 262 ? 9.286 31.723 4.034 1 35.62 ? 489 A 1
+ATOM 1998 C CG1 . ILE Axp A 262 ? 9.36 33.03 4.788 1 29.36 ? 489 A 1
+ATOM 1999 C CG2 . ILE Axp A 262 ? 10.665 31.255 3.859 1 32.52 ? 489 A 1
+ATOM 2000 C CD1 . ILE Axp A 262 ? 9.339 32.818 6.375 1 29.83 ? 489 A 1
+ATOM 2001 N N . HIS Axp A 263 ? 8.045 29.615 2.098 1 37.82 ? 490 A 1
+ATOM 2002 C CA . HIS Axp A 263 ? 8.111 28.383 1.34 1 39.31 ? 490 A 1
+ATOM 2003 C C . HIS Axp A 263 ? 7.749 28.655 -0.104 1 41.46 ? 490 A 1
+ATOM 2004 O O . HIS Axp A 263 ? 8.451 28.154 -0.989 1 42.6 ? 490 A 1
+ATOM 2005 C CB . HIS Axp A 263 ? 7.218 27.28 1.885 1 38.4 ? 490 A 1
+ATOM 2006 C CG . HIS Axp A 263 ? 7.296 26.009 1.075 1 40.06 ? 490 A 1
+ATOM 2007 N ND1 . HIS Axp A 263 ? 8.47 25.305 0.893 1 43.92 ? 490 A 1
+ATOM 2008 C CD2 . HIS Axp A 263 ? 6.361 25.348 0.359 1 44.09 ? 490 A 1
+ATOM 2009 C CE1 . HIS Axp A 263 ? 8.25 24.264 0.109 1 46.6 ? 490 A 1
+ATOM 2010 N NE2 . HIS Axp A 263 ? 6.976 24.269 -0.232 1 47.09 ? 490 A 1
+ATOM 2011 N N . GLN Axp A 264 ? 6.688 29.438 -0.353 1 42.91 ? 491 A 1
+ATOM 2012 C CA . GLN Axp A 264 ? 6.314 29.81 -1.737 1 44.22 ? 491 A 1
+ATOM 2013 C C . GLN Axp A 264 ? 7.422 30.593 -2.45 1 44.94 ? 491 A 1
+ATOM 2014 O O . GLN Axp A 264 ? 7.799 30.245 -3.573 1 45.54 ? 491 A 1
+ATOM 2015 C CB . GLN Axp A 264 ? 4.981 30.588 -1.816 1 44.02 ? 491 A 1
+ATOM 2016 C CG . GLN Axp A 264 ? 4.383 30.67 -3.288 1 44.78 ? 491 A 1
+ATOM 2017 N N . ALA Axp A 265 ? 7.948 31.637 -1.806 1 45.6 ? 492 A 1
+ATOM 2018 C CA . ALA Axp A 265 ? 9.111 32.367 -2.354 1 46.14 ? 492 A 1
+ATOM 2019 C C . ALA Axp A 265 ? 10.264 31.434 -2.639 1 46.88 ? 492 A 1
+ATOM 2020 O O . ALA Axp A 265 ? 10.9 31.592 -3.678 1 46.82 ? 492 A 1
+ATOM 2021 C CB . ALA Axp A 265 ? 9.566 33.524 -1.441 1 45.72 ? 492 A 1
+ATOM 2022 N N . PHE Axp A 266 ? 10.537 30.478 -1.736 1 47.84 ? 493 A 1
+ATOM 2023 C CA . PHE Axp A 266 ? 11.63 29.52 -1.947 1 49.62 ? 493 A 1
+ATOM 2024 C C . PHE Axp A 266 ? 11.328 28.489 -3.014 1 51.74 ? 493 A 1
+ATOM 2025 O O . PHE Axp A 266 ? 12.243 28.092 -3.743 1 52.93 ? 493 A 1
+ATOM 2026 C CB . PHE Axp A 266 ? 12.105 28.803 -0.653 1 49.37 ? 493 A 1
+ATOM 2027 C CG . PHE Axp A 266 ? 13.124 29.577 0.13 1 48.63 ? 493 A 1
+ATOM 2028 C CD1 . PHE Axp A 266 ? 14.325 29.916 -0.423 1 48.98 ? 493 A 1
+ATOM 2029 C CD2 . PHE Axp A 266 ? 12.869 29.981 1.416 1 49.74 ? 493 A 1
+ATOM 2030 C CE1 . PHE Axp A 266 ? 15.255 30.669 0.284 1 49.85 ? 493 A 1
+ATOM 2031 C CE2 . PHE Axp A 266 ? 13.801 30.719 2.123 1 50.81 ? 493 A 1
+ATOM 2032 C CZ . PHE Axp A 266 ? 14.987 31.067 1.55 1 48.49 ? 493 A 1
+ATOM 2033 N N . GLU Axp A 267 ? 10.078 28.01 -3.077 1 54.15 ? 494 A 1
+ATOM 2034 C CA . GLU Axp A 267 ? 9.633 27.068 -4.139 1 55.55 ? 494 A 1
+ATOM 2035 C C . GLU Axp A 267 ? 9.755 27.69 -5.533 1 56.49 ? 494 A 1
+ATOM 2036 O O . GLU Axp A 267 ? 10.274 27.031 -6.422 1 56.9 ? 494 A 1
+ATOM 2037 C CB . GLU Axp A 267 ? 8.207 26.52 -3.902 1 55.39 ? 494 A 1
+ATOM 2038 C CG . GLU Axp A 267 ? 8.1 24.977 -4.077 1 55.35 ? 494 A 1
+ATOM 2039 N N . THR Axp A 268 ? 9.302 28.943 -5.716 1 57.6 ? 495 A 1
+ATOM 2040 C CA . THR Axp A 268 ? 9.504 29.664 -6.987 1 58.77 ? 495 A 1
+ATOM 2041 C C . THR Axp A 268 ? 10.978 29.63 -7.338 1 60.56 ? 495 A 1
+ATOM 2042 O O . THR Axp A 268 ? 11.37 29.034 -8.355 1 62.03 ? 495 A 1
+ATOM 2043 C CB . THR Axp A 268 ? 9.117 31.166 -6.942 1 58.35 ? 495 A 1
+ATOM 2044 O OG1 . THR Axp A 268 ? 7.77 31.343 -6.482 1 56.99 ? 495 A 1
+ATOM 2045 C CG2 . THR Axp A 268 ? 9.277 31.796 -8.329 1 58.74 ? 495 A 1
+ATOM 2046 N N . MET Axp A 269 ? 11.798 30.248 -6.485 1 61.26 ? 496 A 1
+ATOM 2047 C CA . MET Axp A 269 ? 13.238 30.367 -6.731 1 61.8 ? 496 A 1
+ATOM 2048 C C . MET Axp A 269 ? 13.901 29.07 -7.2 1 63.47 ? 496 A 1
+ATOM 2049 O O . MET Axp A 269 ? 14.769 29.115 -8.076 1 63.51 ? 496 A 1
+ATOM 2050 C CB . MET Axp A 269 ? 13.966 30.909 -5.491 1 61.15 ? 496 A 1
+ATOM 2051 C CG . MET Axp A 269 ? 13.814 32.371 -5.284 1 59.16 ? 496 A 1
+ATOM 2052 S SD . MET Axp A 269 ? 14.8 32.982 -3.9 1 59.93 ? 496 A 1
+ATOM 2053 C CE . MET Axp A 269 ? 13.706 32.736 -2.527 1 51.69 ? 496 A 1
+ATOM 2054 N N . PHE Axp A 270 ? 13.516 27.941 -6.591 1 65.28 ? 497 A 1
+ATOM 2055 C CA . PHE Axp A 270 ? 14.09 26.626 -6.9 1 67.51 ? 497 A 1
+ATOM 2056 C C . PHE Axp A 270 ? 13.845 26.235 -8.39 1 68.81 ? 497 A 1
+ATOM 2057 O O . PHE Axp A 270 ? 12.809 25.635 -8.743 1 68.76 ? 497 A 1
+ATOM 2058 C CB . PHE Axp A 270 ? 13.648 25.548 -5.869 1 67.6 ? 497 A 1
+ATOM 2059 C CG . PHE Axp A 270 ? 14.404 24.233 -5.999 1 68.38 ? 497 A 1
+ATOM 2060 C CD1 . PHE Axp A 270 ? 15.818 24.217 -6.077 1 68.68 ? 497 A 1
+ATOM 2061 C CD2 . PHE Axp A 270 ? 13.711 23.013 -6.069 1 67.82 ? 497 A 1
+ATOM 2062 C CE1 . PHE Axp A 270 ? 16.549 22.982 -6.238 1 68.82 ? 497 A 1
+ATOM 2063 C CE2 . PHE Axp A 270 ? 14.422 21.77 -6.222 1 68.39 ? 497 A 1
+ATOM 2064 C CZ . PHE Axp A 270 ? 15.847 21.761 -6.304 1 67.49 ? 497 A 1
+ATOM 2065 N N . GLN Axp A 271 ? 14.826 26.625 -9.233 1 70.11 ? 498 A 1
+ATOM 2066 C CA . GLN Axp A 271 ? 14.716 26.736 -10.725 1 70.41 ? 498 A 1
+ATOM 2067 C C . GLN Axp A 271 ? 15.939 26.143 -11.454 1 71.1 ? 498 A 1
+ATOM 2068 O O . GLN Axp A 271 ? 17.094 26.256 -11.001 1 71.38 ? 498 A 1
+ATOM 2069 C CB . GLN Axp A 271 ? 14.503 28.202 -11.172 1 69.62 ? 498 A 1
+ATOM 2070 C CG . GLN Axp A 271 ? 13.014 28.648 -11.142 1 70.68 ? 498 A 1
+ATOM 2071 C CD . GLN Axp A 271 ? 12.786 30.168 -11.353 1 70.15 ? 498 A 1
+ATOM 2072 O OE1 . GLN Axp A 271 ? 13.723 30.958 -11.373 1 68.83 ? 498 A 1
+ATOM 2073 N NE2 . GLN Axp A 271 ? 11.529 30.559 -11.504 1 69.1 ? 498 A 1
+ATOM 2074 N N . ASP Bxp A 6 ? 2.927 77.003 38.349 1 62.76 ? 233 B 1
+ATOM 2075 C CA . ASP Bxp A 6 ? 3.613 75.871 39.058 1 63.05 ? 233 B 1
+ATOM 2076 C C . ASP Bxp A 6 ? 4.631 76.358 40.087 1 61.84 ? 233 B 1
+ATOM 2077 O O . ASP Bxp A 6 ? 5.696 76.838 39.69 1 62.59 ? 233 B 1
+ATOM 2078 C CB . ASP Bxp A 6 ? 4.292 74.919 38.056 1 63.41 ? 233 B 1
+ATOM 2079 C CG . ASP Bxp A 6 ? 4.747 73.593 38.705 1 66.53 ? 233 B 1
+ATOM 2080 O OD1 . ASP Bxp A 6 ? 4.65 73.445 39.955 1 66.63 ? 233 B 1
+ATOM 2081 O OD2 . ASP Bxp A 6 ? 5.202 72.687 37.954 1 68.69 ? 233 B 1
+ATOM 2082 N N . LYS Bxp A 7 ? 4.302 76.221 41.387 1 60.16 ? 234 B 1
+ATOM 2083 C CA . LYS Bxp A 7 ? 5.172 76.647 42.522 1 58.43 ? 234 B 1
+ATOM 2084 C C . LYS Bxp A 7 ? 6.588 76.011 42.592 1 57.29 ? 234 B 1
+ATOM 2085 O O . LYS Bxp A 7 ? 7.482 76.521 43.269 1 56.63 ? 234 B 1
+ATOM 2086 C CB . LYS Bxp A 7 ? 4.469 76.419 43.864 1 58.23 ? 234 B 1
+ATOM 2087 N N . TRP Bxp A 8 ? 6.778 74.902 41.898 1 56.14 ? 235 B 1
+ATOM 2088 C CA . TRP Bxp A 8 ? 8.049 74.177 41.935 1 55.61 ? 235 B 1
+ATOM 2089 C C . TRP Bxp A 8 ? 9.071 74.871 41.046 1 55.18 ? 235 B 1
+ATOM 2090 O O . TRP Bxp A 8 ? 10.236 74.951 41.431 1 54.28 ? 235 B 1
+ATOM 2091 C CB . TRP Bxp A 8 ? 7.856 72.732 41.487 1 55.23 ? 235 B 1
+ATOM 2092 C CG . TRP Bxp A 8 ? 7.128 71.884 42.489 1 55.36 ? 235 B 1
+ATOM 2093 C CD1 . TRP Bxp A 8 ? 5.838 71.43 42.399 1 53.73 ? 235 B 1
+ATOM 2094 C CD2 . TRP Bxp A 8 ? 7.65 71.384 43.738 1 55.24 ? 235 B 1
+ATOM 2095 N NE1 . TRP Bxp A 8 ? 5.527 70.688 43.517 1 55.44 ? 235 B 1
+ATOM 2096 C CE2 . TRP Bxp A 8 ? 6.614 70.645 44.354 1 56.62 ? 235 B 1
+ATOM 2097 C CE3 . TRP Bxp A 8 ? 8.895 71.481 44.389 1 53.88 ? 235 B 1
+ATOM 2098 C CZ2 . TRP Bxp A 8 ? 6.79 69.994 45.595 1 56.51 ? 235 B 1
+ATOM 2099 C CZ3 . TRP Bxp A 8 ? 9.064 70.864 45.62 1 54.39 ? 235 B 1
+ATOM 2100 C CH2 . TRP Bxp A 8 ? 8.021 70.12 46.212 1 54.8 ? 235 B 1
+ATOM 2101 N N . GLU Bxp A 9 ? 8.598 75.392 39.89 1 54.81 ? 236 B 1
+ATOM 2102 C CA . GLU Bxp A 9 ? 9.41 76.169 38.922 1 53.85 ? 236 B 1
+ATOM 2103 C C . GLU Bxp A 9 ? 10.169 77.277 39.615 1 53.94 ? 236 B 1
+ATOM 2104 O O . GLU Bxp A 9 ? 9.61 78.022 40.425 1 53.3 ? 236 B 1
+ATOM 2105 C CB . GLU Bxp A 9 ? 8.575 76.788 37.798 1 53.11 ? 236 B 1
+ATOM 2106 C CG . GLU Bxp A 9 ? 8.042 75.835 36.75 1 51.71 ? 236 B 1
+ATOM 2107 C CD . GLU Bxp A 9 ? 9.094 75.275 35.829 1 49.36 ? 236 B 1
+ATOM 2108 O OE1 . GLU Bxp A 9 ? 10.187 75.873 35.706 1 48.47 ? 236 B 1
+ATOM 2109 O OE2 . GLU Bxp A 9 ? 8.804 74.234 35.197 1 47.69 ? 236 B 1
+ATOM 2110 N N . MET Bxp A 10 ? 11.446 77.35 39.286 1 54.2 ? 237 B 1
+ATOM 2111 C CA . MET Bxp A 10 ? 12.343 78.345 39.836 1 57.3 ? 237 B 1
+ATOM 2112 C C . MET Bxp A 10 ? 13.264 78.944 38.775 1 55.75 ? 237 B 1
+ATOM 2113 O O . MET Bxp A 10 ? 13.308 78.467 37.621 1 54.28 ? 237 B 1
+ATOM 2114 C CB . MET Bxp A 10 ? 13.141 77.79 41.027 1 56.41 ? 237 B 1
+ATOM 2115 C CG . MET Bxp A 10 ? 13.936 76.553 40.764 1 58.52 ? 237 B 1
+ATOM 2116 S SD . MET Bxp A 10 ? 14.355 75.813 42.376 1 65.37 ? 237 B 1
+ATOM 2117 C CE . MET Bxp A 10 ? 15.487 77.059 43.04 1 65.86 ? 237 B 1
+ATOM 2118 N N . GLU Bxp A 11 ? 13.978 79.99 39.193 1 55.96 ? 238 B 1
+ATOM 2119 C CA . GLU Bxp A 11 ? 14.78 80.814 38.287 1 57.49 ? 238 B 1
+ATOM 2120 C C . GLU Bxp A 11 ? 16.226 80.336 38.217 1 57.05 ? 238 B 1
+ATOM 2121 O O . GLU Bxp A 11 ? 16.999 80.555 39.161 1 57.17 ? 238 B 1
+ATOM 2122 C CB . GLU Bxp A 11 ? 14.713 82.3 38.688 1 57.5 ? 238 B 1
+ATOM 2123 C CG . GLU Bxp A 11 ? 13.316 82.906 38.596 1 62.73 ? 238 B 1
+ATOM 2124 C CD . GLU Bxp A 11 ? 12.852 83.173 37.157 1 68.17 ? 238 B 1
+ATOM 2125 O OE1 . GLU Bxp A 11 ? 13.662 83.727 36.354 1 69.56 ? 238 B 1
+ATOM 2126 O OE2 . GLU Bxp A 11 ? 11.678 82.829 36.841 1 69.45 ? 238 B 1
+ATOM 2127 N N . ARG Bxp A 12 ? 16.579 79.717 37.09 1 57.25 ? 239 B 1
+ATOM 2128 C CA . ARG Bxp A 12 ? 17.889 79.081 36.907 1 59 ? 239 B 1
+ATOM 2129 C C . ARG Bxp A 12 ? 19.028 79.975 37.337 1 58.12 ? 239 B 1
+ATOM 2130 O O . ARG Bxp A 12 ? 20.073 79.503 37.741 1 57.44 ? 239 B 1
+ATOM 2131 C CB . ARG Bxp A 12 ? 18.096 78.557 35.468 1 59.16 ? 239 B 1
+ATOM 2132 C CG . ARG Bxp A 12 ? 18.304 79.619 34.354 1 62.26 ? 239 B 1
+ATOM 2133 C CD . ARG Bxp A 12 ? 18.359 78.988 32.929 1 60.84 ? 239 B 1
+ATOM 2134 N NE . ARG Bxp A 12 ? 17.166 78.18 32.616 1 61.56 ? 239 B 1
+ATOM 2135 C CZ . ARG Bxp A 12 ? 17.128 76.852 32.649 1 61.65 ? 239 B 1
+ATOM 2136 N NH1 . ARG Bxp A 12 ? 18.221 76.171 32.982 1 63.21 ? 239 B 1
+ATOM 2137 N NH2 . ARG Bxp A 12 ? 16.002 76.207 32.344 1 59.86 ? 239 B 1
+ATOM 2138 N N . THR Bxp A 13 ? 18.771 81.272 37.246 1 58.75 ? 240 B 1
+ATOM 2139 C CA . THR Bxp A 13 ? 19.633 82.346 37.72 1 59.51 ? 240 B 1
+ATOM 2140 C C . THR Bxp A 13 ? 19.979 82.166 39.19 1 58.49 ? 240 B 1
+ATOM 2141 O O . THR Bxp A 13 ? 21.123 82.416 39.57 1 58.05 ? 240 B 1
+ATOM 2142 C CB . THR Bxp A 13 ? 18.897 83.707 37.525 1 60.03 ? 240 B 1
+ATOM 2143 O OG1 . THR Bxp A 13 ? 18.563 83.858 36.143 1 62.94 ? 240 B 1
+ATOM 2144 C CG2 . THR Bxp A 13 ? 19.75 84.882 37.935 1 62.69 ? 240 B 1
+ATOM 2145 N N . ASP Bxp A 14 ? 18.987 81.741 40.001 1 57.8 ? 241 B 1
+ATOM 2146 C CA . ASP Bxp A 14 ? 19.136 81.589 41.481 1 57.13 ? 241 B 1
+ATOM 2147 C C . ASP Bxp A 14 ? 20.247 80.621 41.927 1 55.32 ? 241 B 1
+ATOM 2148 O O . ASP Bxp A 14 ? 20.78 80.751 43.018 1 55.15 ? 241 B 1
+ATOM 2149 C CB . ASP Bxp A 14 ? 17.834 81.092 42.123 1 57.61 ? 241 B 1
+ATOM 2150 C CG . ASP Bxp A 14 ? 16.738 82.128 42.152 1 58.99 ? 241 B 1
+ATOM 2151 O OD1 . ASP Bxp A 14 ? 16.938 83.261 41.667 1 60.88 ? 241 B 1
+ATOM 2152 O OD2 . ASP Bxp A 14 ? 15.649 81.784 42.68 1 60.51 ? 241 B 1
+ATOM 2153 N N . ILE Bxp A 15 ? 20.546 79.653 41.07 1 53.57 ? 242 B 1
+ATOM 2154 C CA . ILE Bxp A 15 ? 21.588 78.658 41.269 1 52.17 ? 242 B 1
+ATOM 2155 C C . ILE Bxp A 15 ? 22.832 78.929 40.423 1 51.18 ? 242 B 1
+ATOM 2156 O O . ILE Bxp A 15 ? 22.745 79.034 39.187 1 50.12 ? 242 B 1
+ATOM 2157 C CB . ILE Bxp A 15 ? 21.048 77.19 40.962 1 52.66 ? 242 B 1
+ATOM 2158 C CG1 . ILE Bxp A 15 ? 20.076 76.737 42.074 1 53.65 ? 242 B 1
+ATOM 2159 C CG2 . ILE Bxp A 15 ? 22.192 76.146 40.749 1 50.08 ? 242 B 1
+ATOM 2160 C CD1 . ILE Bxp A 15 ? 18.64 76.927 41.709 1 52.74 ? 242 B 1
+ATOM 2161 N N . THR Bxp A 16 ? 23.962 79.022 41.128 1 50.31 ? 243 B 1
+ATOM 2162 C CA . THR Bxp A 16 ? 25.299 78.877 40.605 1 50.44 ? 243 B 1
+ATOM 2163 C C . THR Bxp A 16 ? 25.668 77.397 40.518 1 50.43 ? 243 B 1
+ATOM 2164 O O . THR Bxp A 16 ? 25.81 76.723 41.528 1 49.36 ? 243 B 1
+ATOM 2165 C CB . THR Bxp A 16 ? 26.368 79.457 41.573 1 50.27 ? 243 B 1
+ATOM 2166 O OG1 . THR Bxp A 16 ? 25.875 80.612 42.246 1 53.45 ? 243 B 1
+ATOM 2167 C CG2 . THR Bxp A 16 ? 27.634 79.786 40.84 1 48.81 ? 243 B 1
+ATOM 2168 N N . MET Bxp A 17 ? 25.883 76.923 39.301 1 51.84 ? 244 B 1
+ATOM 2169 C CA . MET Bxp A 17 ? 26.382 75.583 39.039 1 52.99 ? 244 B 1
+ATOM 2170 C C . MET Bxp A 17 ? 27.854 75.469 39.308 1 54.31 ? 244 B 1
+ATOM 2171 O O . MET Bxp A 17 ? 28.611 76.418 39.129 1 55.43 ? 244 B 1
+ATOM 2172 C CB . MET Bxp A 17 ? 26.066 75.187 37.605 1 52.68 ? 244 B 1
+ATOM 2173 C CG . MET Bxp A 17 ? 24.551 75.272 37.356 1 50.77 ? 244 B 1
+ATOM 2174 S SD . MET Bxp A 17 ? 23.743 73.879 38.165 1 46 ? 244 B 1
+ATOM 2175 C CE . MET Bxp A 17 ? 23.647 72.731 36.792 1 46.97 ? 244 B 1
+ATOM 2176 N N . LYS Bxp A 18 ? 28.263 74.315 39.794 1 55.81 ? 245 B 1
+ATOM 2177 C CA . LYS Bxp A 18 ? 29.659 74.117 40.084 1 57.36 ? 245 B 1
+ATOM 2178 C C . LYS Bxp A 18 ? 30.061 72.82 39.395 1 57.94 ? 245 B 1
+ATOM 2179 O O . LYS Bxp A 18 ? 29.703 72.594 38.236 1 57.96 ? 245 B 1
+ATOM 2180 C CB . LYS Bxp A 18 ? 29.883 74.094 41.593 1 57.79 ? 245 B 1
+ATOM 2181 C CG . LYS Bxp A 18 ? 29.143 75.239 42.352 1 59.64 ? 245 B 1
+ATOM 2182 C CD . LYS Bxp A 18 ? 30.085 76.271 42.963 1 62.14 ? 245 B 1
+ATOM 2183 C CE . LYS Bxp A 18 ? 30.486 75.829 44.389 1 65.09 ? 245 B 1
+ATOM 2184 N NZ . LYS Bxp A 18 ? 31.588 76.644 45.039 1 67.49 ? 245 B 1
+ATOM 2185 N N . HIS Bxp A 19 ? 30.769 71.964 40.111 1 58.58 ? 246 B 1
+ATOM 2186 C CA . HIS Bxp A 19 ? 31.343 70.766 39.525 1 59.6 ? 246 B 1
+ATOM 2187 C C . HIS Bxp A 19 ? 30.375 69.578 39.538 1 58.87 ? 246 B 1
+ATOM 2188 O O . HIS Bxp A 19 ? 29.618 69.423 40.488 1 58.41 ? 246 B 1
+ATOM 2189 C CB . HIS Bxp A 19 ? 32.613 70.403 40.303 1 60.23 ? 246 B 1
+ATOM 2190 C CG . HIS Bxp A 19 ? 32.404 70.293 41.793 1 64.22 ? 246 B 1
+ATOM 2191 N ND1 . HIS Bxp A 19 ? 31.884 69.161 42.398 1 64.17 ? 246 B 1
+ATOM 2192 C CD2 . HIS Bxp A 19 ? 32.669 71.168 42.799 1 67.21 ? 246 B 1
+ATOM 2193 C CE1 . HIS Bxp A 19 ? 31.843 69.343 43.708 1 66.84 ? 246 B 1
+ATOM 2194 N NE2 . HIS Bxp A 19 ? 32.307 70.554 43.977 1 69.09 ? 246 B 1
+ATOM 2195 N N . LYS Bxp A 20 ? 30.415 68.74 38.496 1 58.54 ? 247 B 1
+ATOM 2196 C CA . LYS Bxp A 20 ? 29.728 67.454 38.531 1 58.46 ? 247 B 1
+ATOM 2197 C C . LYS Bxp A 20 ? 30.023 66.792 39.866 1 58.29 ? 247 B 1
+ATOM 2198 O O . LYS Bxp A 20 ? 31.159 66.851 40.325 1 58.46 ? 247 B 1
+ATOM 2199 C CB . LYS Bxp A 20 ? 30.172 66.55 37.391 1 58.41 ? 247 B 1
+ATOM 2200 C CG . LYS Bxp A 20 ? 29.084 66.24 36.401 1 58.52 ? 247 B 1
+ATOM 2201 C CD . LYS Bxp A 20 ? 29.582 65.386 35.233 1 58.27 ? 247 B 1
+ATOM 2202 C CE . LYS Bxp A 20 ? 29.056 66.009 33.941 1 61.87 ? 247 B 1
+ATOM 2203 N NZ . LYS Bxp A 20 ? 28.709 65.087 32.814 1 61.38 ? 247 B 1
+ATOM 2204 N N . LEU Bxp A 21 ? 28.995 66.206 40.495 1 58.04 ? 248 B 1
+ATOM 2205 C CA . LEU Bxp A 21 ? 29.13 65.541 41.796 1 58.09 ? 248 B 1
+ATOM 2206 C C . LEU Bxp A 21 ? 29.717 64.159 41.605 1 58.05 ? 248 B 1
+ATOM 2207 O O . LEU Bxp A 21 ? 29.58 63.566 40.531 1 57.01 ? 248 B 1
+ATOM 2208 C CB . LEU Bxp A 21 ? 27.777 65.366 42.511 1 57.32 ? 248 B 1
+ATOM 2209 C CG . LEU Bxp A 21 ? 27.113 66.564 43.143 1 58.45 ? 248 B 1
+ATOM 2210 C CD1 . LEU Bxp A 21 ? 25.721 66.211 43.675 1 56.33 ? 248 B 1
+ATOM 2211 C CD2 . LEU Bxp A 21 ? 28.018 67.175 44.22 1 60.81 ? 248 B 1
+ATOM 2212 N N . GLY Bxp A 22 ? 30.324 63.653 42.683 1 58.4 ? 249 B 1
+ATOM 2213 C CA . GLY Bxp A 22 ? 30.809 62.28 42.76 1 59.28 ? 249 B 1
+ATOM 2214 C C . GLY Bxp A 22 ? 31.752 62.032 41.606 1 60.01 ? 249 B 1
+ATOM 2215 O O . GLY Bxp A 22 ? 31.946 60.886 41.189 1 61.18 ? 249 B 1
+ATOM 2216 N N . GLY Bxp A 23 ? 32.353 63.12 41.114 1 59.63 ? 250 B 1
+ATOM 2217 C CA . GLY Bxp A 23 ? 33.121 63.106 39.879 1 59.16 ? 250 B 1
+ATOM 2218 C C . GLY Bxp A 23 ? 32.416 62.394 38.745 1 57.9 ? 250 B 1
+ATOM 2219 O O . GLY Bxp A 23 ? 32.973 61.457 38.201 1 59.72 ? 250 B 1
+ATOM 2220 N N . GLY Bxp A 24 ? 31.198 62.822 38.393 1 56.12 ? 251 B 1
+ATOM 2221 C CA . GLY Bxp A 24 ? 30.42 62.253 37.257 1 52.95 ? 251 B 1
+ATOM 2222 C C . GLY Bxp A 24 ? 29.818 60.856 37.444 1 51.28 ? 251 B 1
+ATOM 2223 O O . GLY Bxp A 24 ? 29.204 60.278 36.517 1 50.63 ? 251 B 1
+ATOM 2224 N N . GLN Bxp A 25 ? 30.077 60.3 38.621 1 49.28 ? 252 B 1
+ATOM 2225 C CA . GLN Bxp A 25 ? 29.462 59.101 39.168 1 48.78 ? 252 B 1
+ATOM 2226 C C . GLN Bxp A 25 ? 27.939 59.013 38.921 1 47.55 ? 252 B 1
+ATOM 2227 O O . GLN Bxp A 25 ? 27.35 57.919 38.806 1 48.2 ? 252 B 1
+ATOM 2228 C CB . GLN Bxp A 25 ? 29.709 59.175 40.686 1 48.9 ? 252 B 1
+ATOM 2229 C CG . GLN Bxp A 25 ? 29.48 57.926 41.503 1 50.31 ? 252 B 1
+ATOM 2230 C CD . GLN Bxp A 25 ? 29.674 58.204 42.986 1 49.8 ? 252 B 1
+ATOM 2231 O OE1 . GLN Bxp A 25 ? 30.209 59.236 43.367 1 53.48 ? 252 B 1
+ATOM 2232 N NE2 . GLN Bxp A 25 ? 29.244 57.286 43.822 1 51.41 ? 252 B 1
+ATOM 2233 N N . TYR Bxp A 26 ? 27.287 60.167 38.868 1 44.83 ? 253 B 1
+ATOM 2234 C CA . TYR Bxp A 26 ? 25.839 60.186 38.725 1 41.63 ? 253 B 1
+ATOM 2235 C C . TYR Bxp A 26 ? 25.371 60.782 37.414 1 41.34 ? 253 B 1
+ATOM 2236 O O . TYR Bxp A 26 ? 24.234 61.199 37.306 1 41.56 ? 253 B 1
+ATOM 2237 C CB . TYR Bxp A 26 ? 25.215 60.955 39.865 1 38.95 ? 253 B 1
+ATOM 2238 C CG . TYR Bxp A 26 ? 25.664 60.594 41.236 1 36.14 ? 253 B 1
+ATOM 2239 C CD1 . TYR Bxp A 26 ? 26.701 61.329 41.87 1 34.47 ? 253 B 1
+ATOM 2240 C CD2 . TYR Bxp A 26 ? 25.035 59.577 41.953 1 28.99 ? 253 B 1
+ATOM 2241 C CE1 . TYR Bxp A 26 ? 27.096 61.045 43.171 1 31.46 ? 253 B 1
+ATOM 2242 C CE2 . TYR Bxp A 26 ? 25.43 59.279 43.261 1 27.93 ? 253 B 1
+ATOM 2243 C CZ . TYR Bxp A 26 ? 26.444 59.997 43.875 1 34.51 ? 253 B 1
+ATOM 2244 O OH . TYR Bxp A 26 ? 26.823 59.711 45.218 1 36.55 ? 253 B 1
+ATOM 2245 N N . GLY Bxp A 27 ? 26.24 60.831 36.41 1 41.83 ? 254 B 1
+ATOM 2246 C CA . GLY Bxp A 27 ? 25.877 61.472 35.144 1 42.05 ? 254 B 1
+ATOM 2247 C C . GLY Bxp A 27 ? 25.759 62.991 35.269 1 41.79 ? 254 B 1
+ATOM 2248 O O . GLY Bxp A 27 ? 26.537 63.644 35.983 1 41.41 ? 254 B 1
+ATOM 2249 N N . GLU Bxp A 28 ? 24.796 63.567 34.565 1 41.84 ? 255 B 1
+ATOM 2250 C CA . GLU Bxp A 28 ? 24.666 65.029 34.584 1 42.22 ? 255 B 1
+ATOM 2251 C C . GLU Bxp A 28 ? 24.039 65.549 35.875 1 40.61 ? 255 B 1
+ATOM 2252 O O . GLU Bxp A 28 ? 22.963 66.066 35.855 1 39.73 ? 255 B 1
+ATOM 2253 C CB . GLU Bxp A 28 ? 23.848 65.518 33.391 1 41.98 ? 255 B 1
+ATOM 2254 C CG . GLU Bxp A 28 ? 24.497 65.301 32.044 1 48 ? 255 B 1
+ATOM 2255 C CD . GLU Bxp A 28 ? 25.765 66.142 31.794 1 53.14 ? 255 B 1
+ATOM 2256 O OE1 . GLU Bxp A 28 ? 25.905 67.324 32.217 1 53.48 ? 255 B 1
+ATOM 2257 O OE2 . GLU Bxp A 28 ? 26.642 65.595 31.115 1 59.92 ? 255 B 1
+ATOM 2258 N N . VAL Bxp A 29 ? 24.735 65.41 36.997 1 40.62 ? 256 B 1
+ATOM 2259 C CA . VAL Bxp A 29 ? 24.287 65.975 38.277 1 39.53 ? 256 B 1
+ATOM 2260 C C . VAL Bxp A 29 ? 25.416 66.833 38.855 1 40.39 ? 256 B 1
+ATOM 2261 O O . VAL Bxp A 29 ? 26.584 66.359 38.968 1 39.32 ? 256 B 1
+ATOM 2262 C CB . VAL Bxp A 29 ? 23.836 64.889 39.303 1 37.95 ? 256 B 1
+ATOM 2263 C CG1 . VAL Bxp A 29 ? 23.119 65.537 40.473 1 38.77 ? 256 B 1
+ATOM 2264 C CG2 . VAL Bxp A 29 ? 22.917 63.99 38.678 1 36.77 ? 256 B 1
+ATOM 2265 N N . TYR Bxp A 30 ? 25.058 68.076 39.209 1 40.48 ? 257 B 1
+ATOM 2266 C CA . TYR Bxp A 30 ? 26.029 69.093 39.614 1 41.68 ? 257 B 1
+ATOM 2267 C C . TYR Bxp A 30 ? 25.797 69.563 41.007 1 42.2 ? 257 B 1
+ATOM 2268 O O . TYR Bxp A 30 ? 24.673 69.562 41.489 1 42.39 ? 257 B 1
+ATOM 2269 C CB . TYR Bxp A 30 ? 25.983 70.311 38.663 1 42.07 ? 257 B 1
+ATOM 2270 C CG . TYR Bxp A 30 ? 26.461 69.948 37.263 1 41.94 ? 257 B 1
+ATOM 2271 C CD1 . TYR Bxp A 30 ? 25.636 69.228 36.41 1 38.77 ? 257 B 1
+ATOM 2272 C CD2 . TYR Bxp A 30 ? 27.741 70.296 36.819 1 41.79 ? 257 B 1
+ATOM 2273 C CE1 . TYR Bxp A 30 ? 26.019 68.853 35.187 1 40.69 ? 257 B 1
+ATOM 2274 C CE2 . TYR Bxp A 30 ? 28.151 69.958 35.547 1 42.96 ? 257 B 1
+ATOM 2275 C CZ . TYR Bxp A 30 ? 27.275 69.225 34.73 1 44.7 ? 257 B 1
+ATOM 2276 O OH . TYR Bxp A 30 ? 27.638 68.824 33.456 1 44.29 ? 257 B 1
+ATOM 2277 N N . GLU Bxp A 31 ? 26.883 69.938 41.66 1 44.12 ? 258 B 1
+ATOM 2278 C CA . GLU Bxp A 31 ? 26.828 70.734 42.876 1 47.14 ? 258 B 1
+ATOM 2279 C C . GLU Bxp A 31 ? 26.398 72.132 42.428 1 47.09 ? 258 B 1
+ATOM 2280 O O . GLU Bxp A 31 ? 26.969 72.705 41.47 1 48.34 ? 258 B 1
+ATOM 2281 C CB . GLU Bxp A 31 ? 28.178 70.759 43.628 1 45.5 ? 258 B 1
+ATOM 2282 C CG . GLU Bxp A 31 ? 28.036 71.032 45.143 1 49 ? 258 B 1
+ATOM 2283 C CD . GLU Bxp A 31 ? 29.36 71.409 45.849 1 51.38 ? 258 B 1
+ATOM 2284 O OE1 . GLU Bxp A 31 ? 30.293 71.888 45.144 1 59.06 ? 258 B 1
+ATOM 2285 O OE2 . GLU Bxp A 31 ? 29.486 71.233 47.098 1 54.56 ? 258 B 1
+ATOM 2286 N N . GLY Bxp A 32 ? 25.364 72.653 43.077 1 47.45 ? 259 B 1
+ATOM 2287 C CA . GLY Bxp A 32 ? 24.868 73.996 42.781 1 47.98 ? 259 B 1
+ATOM 2288 C C . GLY Bxp A 32 ? 24.787 74.705 44.105 1 48.52 ? 259 B 1
+ATOM 2289 O O . GLY Bxp A 32 ? 24.807 74.046 45.141 1 48.27 ? 259 B 1
+ATOM 2290 N N . VAL Bxp A 33 ? 24.743 76.034 44.086 1 49.15 ? 260 B 1
+ATOM 2291 C CA . VAL Bxp A 33 ? 24.46 76.797 45.291 1 49.59 ? 260 B 1
+ATOM 2292 C C . VAL Bxp A 33 ? 23.225 77.604 45.027 1 50.97 ? 260 B 1
+ATOM 2293 O O . VAL Bxp A 33 ? 23.184 78.377 44.061 1 51.62 ? 260 B 1
+ATOM 2294 C CB . VAL Bxp A 33 ? 25.583 77.782 45.708 1 49.75 ? 260 B 1
+ATOM 2295 C CG1 . VAL Bxp A 33 ? 25.066 78.711 46.837 1 49.16 ? 260 B 1
+ATOM 2296 C CG2 . VAL Bxp A 33 ? 26.843 77.066 46.167 1 49.08 ? 260 B 1
+ATOM 2297 N N . TRP Bxp A 34 ? 22.222 77.415 45.874 1 52.14 ? 261 B 1
+ATOM 2298 C CA . TRP Bxp A 34 ? 21.018 78.186 45.822 1 54.31 ? 261 B 1
+ATOM 2299 C C . TRP Bxp A 34 ? 21.254 79.397 46.713 1 55.34 ? 261 B 1
+ATOM 2300 O O . TRP Bxp A 34 ? 21.008 79.347 47.912 1 55.07 ? 261 B 1
+ATOM 2301 C CB . TRP Bxp A 34 ? 19.852 77.316 46.292 1 56.16 ? 261 B 1
+ATOM 2302 C CG . TRP Bxp A 34 ? 18.49 77.861 46.009 1 57.21 ? 261 B 1
+ATOM 2303 C CD1 . TRP Bxp A 34 ? 18.163 78.806 45.085 1 59.26 ? 261 B 1
+ATOM 2304 C CD2 . TRP Bxp A 34 ? 17.264 77.466 46.637 1 59.59 ? 261 B 1
+ATOM 2305 N NE1 . TRP Bxp A 34 ? 16.808 79.039 45.1 1 59.95 ? 261 B 1
+ATOM 2306 C CE2 . TRP Bxp A 34 ? 16.225 78.241 46.048 1 61.33 ? 261 B 1
+ATOM 2307 C CE3 . TRP Bxp A 34 ? 16.938 76.552 47.666 1 61.8 ? 261 B 1
+ATOM 2308 C CZ2 . TRP Bxp A 34 ? 14.857 78.131 46.446 1 61.51 ? 261 B 1
+ATOM 2309 C CZ3 . TRP Bxp A 34 ? 15.56 76.424 48.073 1 60.96 ? 261 B 1
+ATOM 2310 C CH2 . TRP Bxp A 34 ? 14.542 77.219 47.452 1 60.95 ? 261 B 1
+ATOM 2311 N N . LYS Bxp A 35 ? 21.735 80.485 46.096 1 56.85 ? 262 B 1
+ATOM 2312 C CA . LYS Bxp A 35 ? 22.301 81.676 46.783 1 57.52 ? 262 B 1
+ATOM 2313 C C . LYS Bxp A 35 ? 21.353 82.408 47.728 1 58.06 ? 262 B 1
+ATOM 2314 O O . LYS Bxp A 35 ? 21.77 82.779 48.829 1 57.69 ? 262 B 1
+ATOM 2315 C CB . LYS Bxp A 35 ? 22.883 82.673 45.791 1 57.71 ? 262 B 1
+ATOM 2316 C CG . LYS Bxp A 35 ? 23.435 82.086 44.487 1 58.95 ? 262 B 1
+ATOM 2317 C CD . LYS Bxp A 35 ? 22.93 82.939 43.345 1 61.47 ? 262 B 1
+ATOM 2318 C CE . LYS Bxp A 35 ? 23.943 83.13 42.241 1 62.85 ? 262 B 1
+ATOM 2319 N NZ . LYS Bxp A 35 ? 23.388 84.14 41.288 1 64.2 ? 262 B 1
+ATOM 2320 N N . LYS Bxp A 36 ? 20.093 82.602 47.325 1 58.81 ? 263 B 1
+ATOM 2321 C CA . LYS Bxp A 36 ? 19.099 83.216 48.218 1 60.26 ? 263 B 1
+ATOM 2322 C C . LYS Bxp A 36 ? 19.295 82.644 49.63 1 60.68 ? 263 B 1
+ATOM 2323 O O . LYS Bxp A 36 ? 19.37 83.42 50.633 1 60.06 ? 263 B 1
+ATOM 2324 C CB . LYS Bxp A 36 ? 17.663 82.87 47.822 1 60.51 ? 263 B 1
+ATOM 2325 C CG . LYS Bxp A 36 ? 17.197 83.289 46.453 1 63.96 ? 263 B 1
+ATOM 2326 C CD . LYS Bxp A 36 ? 16.108 82.307 46.022 1 67.98 ? 263 B 1
+ATOM 2327 C CE . LYS Bxp A 36 ? 14.777 82.982 45.7 1 70.37 ? 263 B 1
+ATOM 2328 N NZ . LYS Bxp A 36 ? 13.726 81.93 45.432 1 70.86 ? 263 B 1
+ATOM 2329 N N . TYR Bxp A 37 ? 19.358 81.293 49.673 1 60.23 ? 264 B 1
+ATOM 2330 C CA . TYR Bxp A 37 ? 19.404 80.497 50.908 1 59.87 ? 264 B 1
+ATOM 2331 C C . TYR Bxp A 37 ? 20.78 79.981 51.25 1 58.52 ? 264 B 1
+ATOM 2332 O O . TYR Bxp A 37 ? 20.901 79.16 52.129 1 58.97 ? 264 B 1
+ATOM 2333 C CB . TYR Bxp A 37 ? 18.452 79.309 50.818 1 61.08 ? 264 B 1
+ATOM 2334 C CG . TYR Bxp A 37 ? 17.036 79.693 50.493 1 62.94 ? 264 B 1
+ATOM 2335 C CD1 . TYR Bxp A 37 ? 16.568 79.63 49.187 1 64.88 ? 264 B 1
+ATOM 2336 C CD2 . TYR Bxp A 37 ? 16.162 80.133 51.495 1 65.73 ? 264 B 1
+ATOM 2337 C CE1 . TYR Bxp A 37 ? 15.257 79.987 48.875 1 67.02 ? 264 B 1
+ATOM 2338 C CE2 . TYR Bxp A 37 ? 14.848 80.495 51.203 1 66.47 ? 264 B 1
+ATOM 2339 C CZ . TYR Bxp A 37 ? 14.394 80.424 49.887 1 66.45 ? 264 B 1
+ATOM 2340 O OH . TYR Bxp A 37 ? 13.091 80.78 49.568 1 65.27 ? 264 B 1
+ATOM 2341 N N . SER Bxp A 38 ? 21.815 80.469 50.566 1 57.42 ? 265 B 1
+ATOM 2342 C CA . SER Bxp A 38 ? 23.202 79.993 50.738 1 56.06 ? 265 B 1
+ATOM 2343 C C . SER Bxp A 38 ? 23.329 78.466 50.95 1 55.05 ? 265 B 1
+ATOM 2344 O O . SER Bxp A 38 ? 24.25 78.007 51.66 1 55.88 ? 265 B 1
+ATOM 2345 C CB . SER Bxp A 38 ? 23.909 80.752 51.864 1 56.79 ? 265 B 1
+ATOM 2346 O OG . SER Bxp A 38 ? 24.368 82.029 51.398 1 56.33 ? 265 B 1
+ATOM 2347 N N . LEU Bxp A 39 ? 22.443 77.703 50.285 1 51.31 ? 266 B 1
+ATOM 2348 C CA . LEU Bxp A 39 ? 22.264 76.29 50.521 1 47.79 ? 266 B 1
+ATOM 2349 C C . LEU Bxp A 39 ? 22.985 75.551 49.416 1 46.21 ? 266 B 1
+ATOM 2350 O O . LEU Bxp A 39 ? 22.827 75.884 48.261 1 45.81 ? 266 B 1
+ATOM 2351 C CB . LEU Bxp A 39 ? 20.767 75.992 50.474 1 47.72 ? 266 B 1
+ATOM 2352 C CG . LEU Bxp A 39 ? 20.114 74.655 50.883 1 47.05 ? 266 B 1
+ATOM 2353 C CD1 . LEU Bxp A 39 ? 20.29 74.302 52.339 1 45.83 ? 266 B 1
+ATOM 2354 C CD2 . LEU Bxp A 39 ? 18.649 74.661 50.527 1 47.95 ? 266 B 1
+ATOM 2355 N N . THR Bxp A 40 ? 23.807 74.561 49.745 1 44.06 ? 267 B 1
+ATOM 2356 C CA . THR Bxp A 40 ? 24.338 73.701 48.69 1 42.07 ? 267 B 1
+ATOM 2357 C C . THR Bxp A 40 ? 23.217 72.771 48.249 1 40.35 ? 267 B 1
+ATOM 2358 O O . THR Bxp A 40 ? 22.437 72.306 49.063 1 39.81 ? 267 B 1
+ATOM 2359 C CB . THR Bxp A 40 ? 25.56 72.918 49.136 1 42.44 ? 267 B 1
+ATOM 2360 O OG1 . THR Bxp A 40 ? 26.585 73.852 49.506 1 43.3 ? 267 B 1
+ATOM 2361 C CG2 . THR Bxp A 40 ? 26.081 71.981 47.985 1 41.49 ? 267 B 1
+ATOM 2362 N N . VAL Bxp A 41 ? 23.107 72.552 46.952 1 38.4 ? 268 B 1
+ATOM 2363 C CA . VAL Bxp A 41 ? 22.059 71.735 46.414 1 36.83 ? 268 B 1
+ATOM 2364 C C . VAL Bxp A 41 ? 22.591 70.819 45.324 1 36.04 ? 268 B 1
+ATOM 2365 O O . VAL Bxp A 41 ? 23.682 71.024 44.785 1 35.71 ? 268 B 1
+ATOM 2366 C CB . VAL Bxp A 41 ? 20.86 72.602 45.87 1 37.77 ? 268 B 1
+ATOM 2367 C CG1 . VAL Bxp A 41 ? 20.205 73.409 47.009 1 36.53 ? 268 B 1
+ATOM 2368 C CG2 . VAL Bxp A 41 ? 21.287 73.487 44.662 1 36.57 ? 268 B 1
+ATOM 2369 N N . ALA Bxp A 42 ? 21.81 69.813 44.977 1 35.37 ? 269 B 1
+ATOM 2370 C CA . ALA Bxp A 42 ? 22.219 68.96 43.902 1 35.76 ? 269 B 1
+ATOM 2371 C C . ALA Bxp A 42 ? 21.3 69.22 42.688 1 35.29 ? 269 B 1
+ATOM 2372 O O . ALA Bxp A 42 ? 20.132 69.347 42.849 1 34.33 ? 269 B 1
+ATOM 2373 C CB . ALA Bxp A 42 ? 22.222 67.512 44.351 1 35.28 ? 269 B 1
+ATOM 2374 N N . VAL Bxp A 43 ? 21.867 69.358 41.486 1 36.31 ? 270 B 1
+ATOM 2375 C CA . VAL Bxp A 43 ? 21.091 69.696 40.287 1 36.22 ? 270 B 1
+ATOM 2376 C C . VAL Bxp A 43 ? 21.319 68.703 39.155 1 38.45 ? 270 B 1
+ATOM 2377 O O . VAL Bxp A 43 ? 22.41 68.651 38.563 1 39.48 ? 270 B 1
+ATOM 2378 C CB . VAL Bxp A 43 ? 21.451 71.117 39.74 1 35.49 ? 270 B 1
+ATOM 2379 C CG1 . VAL Bxp A 43 ? 20.521 71.509 38.632 1 29.39 ? 270 B 1
+ATOM 2380 C CG2 . VAL Bxp A 43 ? 21.435 72.136 40.854 1 35.23 ? 270 B 1
+ATOM 2381 N N . LYS Bxp A 44 ? 20.271 67.959 38.825 1 40.76 ? 271 B 1
+ATOM 2382 C CA . LYS Bxp A 44 ? 20.254 67.065 37.672 1 43.5 ? 271 B 1
+ATOM 2383 C C . LYS Bxp A 44 ? 19.9 67.818 36.379 1 46.65 ? 271 B 1
+ATOM 2384 O O . LYS Bxp A 44 ? 18.9 68.533 36.299 1 45.93 ? 271 B 1
+ATOM 2385 C CB . LYS Bxp A 44 ? 19.282 65.937 37.904 1 42.73 ? 271 B 1
+ATOM 2386 C CG . LYS Bxp A 44 ? 19.222 64.977 36.77 1 42.66 ? 271 B 1
+ATOM 2387 C CD . LYS Bxp A 44 ? 18.528 63.736 37.195 1 40.99 ? 271 B 1
+ATOM 2388 C CE . LYS Bxp A 44 ? 18.651 62.752 36.13 1 43.31 ? 271 B 1
+ATOM 2389 N NZ . LYS Bxp A 44 ? 17.801 61.554 36.438 1 51.67 ? 271 B 1
+ATOM 2390 N N . THR Bxp A 45 ? 20.763 67.667 35.388 1 50.89 ? 272 B 1
+ATOM 2391 C CA . THR Bxp A 45 ? 20.627 68.366 34.108 1 56.14 ? 272 B 1
+ATOM 2392 C C . THR Bxp A 45 ? 20.288 67.399 32.978 1 58.13 ? 272 B 1
+ATOM 2393 O O . THR Bxp A 45 ? 20.453 66.175 33.081 1 58.72 ? 272 B 1
+ATOM 2394 C CB . THR Bxp A 45 ? 21.93 69.156 33.738 1 56.41 ? 272 B 1
+ATOM 2395 O OG1 . THR Bxp A 45 ? 22.338 69.972 34.846 1 58.11 ? 272 B 1
+ATOM 2396 C CG2 . THR Bxp A 45 ? 21.688 70.059 32.552 1 58.49 ? 272 B 1
+ATOM 2397 N N . LEU Bxp A 46 ? 19.786 67.96 31.9 1 61.19 ? 273 B 1
+ATOM 2398 C CA . LEU Bxp A 46 ? 19.514 67.174 30.716 1 64.07 ? 273 B 1
+ATOM 2399 C C . LEU Bxp A 46 ? 20.328 67.801 29.576 1 66.46 ? 273 B 1
+ATOM 2400 O O . LEU Bxp A 46 ? 20.202 69.008 29.317 1 66.62 ? 273 B 1
+ATOM 2401 C CB . LEU Bxp A 46 ? 18.001 67.145 30.437 1 63.62 ? 273 B 1
+ATOM 2402 C CG . LEU Bxp A 46 ? 17.385 66.162 29.44 1 63.76 ? 273 B 1
+ATOM 2403 C CD1 . LEU Bxp A 46 ? 17.754 64.717 29.739 1 63.63 ? 273 B 1
+ATOM 2404 C CD2 . LEU Bxp A 46 ? 15.909 66.339 29.452 1 62.85 ? 273 B 1
+ATOM 2405 N N . LYS Bxp A 47 ? 21.18 66.982 28.938 1 69.13 ? 274 B 1
+ATOM 2406 C CA . LYS Bxp A 47 ? 22.042 67.41 27.791 1 71.96 ? 274 B 1
+ATOM 2407 C C . LYS Bxp A 47 ? 21.266 67.729 26.471 1 72.79 ? 274 B 1
+ATOM 2408 O O . LYS Bxp A 47 ? 20.025 67.555 26.399 1 72.81 ? 274 B 1
+ATOM 2409 C CB . LYS Bxp A 47 ? 23.185 66.395 27.547 1 71.2 ? 274 B 1
+ATOM 2410 N N . GLU Bxp A 48 ? 22.006 68.206 25.45 1 74.35 ? 275 B 1
+ATOM 2411 C CA . GLU Bxp A 48 ? 21.469 68.538 24.094 1 74.52 ? 275 B 1
+ATOM 2412 C C . GLU Bxp A 48 ? 20.03 68.088 23.874 1 75.88 ? 275 B 1
+ATOM 2413 O O . GLU Bxp A 48 ? 19.441 68.37 22.824 1 77.29 ? 275 B 1
+ATOM 2414 C CB . GLU Bxp A 48 ? 22.344 67.943 22.99 1 74.86 ? 275 B 1
+ATOM 2415 N N . THR Bxp A 50 ? 18.296 65.229 24.944 1 92.31 ? 277 B 1
+ATOM 2416 C CA . THR Bxp A 50 ? 17.939 64.959 23.55 1 92.36 ? 277 B 1
+ATOM 2417 C C . THR Bxp A 50 ? 16.678 64.086 23.513 1 91.98 ? 277 B 1
+ATOM 2418 O O . THR Bxp A 50 ? 15.558 64.621 23.499 1 92.14 ? 277 B 1
+ATOM 2419 C CB . THR Bxp A 50 ? 19.119 64.285 22.768 1 92.74 ? 277 B 1
+ATOM 2420 O OG1 . THR Bxp A 50 ? 20.319 65.075 22.901 1 93.28 ? 277 B 1
+ATOM 2421 C CG2 . THR Bxp A 50 ? 18.775 64.094 21.268 1 92.86 ? 277 B 1
+ATOM 2422 N N . MET Bxp A 51 ? 16.863 62.759 23.52 1 91.32 ? 278 B 1
+ATOM 2423 C CA . MET Bxp A 51 ? 15.754 61.789 23.449 1 90.75 ? 278 B 1
+ATOM 2424 C C . MET Bxp A 51 ? 15.067 61.654 24.804 1 89.31 ? 278 B 1
+ATOM 2425 O O . MET Bxp A 51 ? 13.856 61.396 24.869 1 89.35 ? 278 B 1
+ATOM 2426 C CB . MET Bxp A 51 ? 16.251 60.392 23.037 1 90.81 ? 278 B 1
+ATOM 2427 C CG . MET Bxp A 51 ? 17.043 60.298 21.727 1 92.07 ? 278 B 1
+ATOM 2428 S SD . MET Bxp A 51 ? 17.695 58.618 21.411 1 93.01 ? 278 B 1
+ATOM 2429 C CE . MET Bxp A 51 ? 18.754 58.341 22.855 1 93.36 ? 278 B 1
+ATOM 2430 N N . GLU Bxp A 52 ? 15.858 61.83 25.872 1 87.3 ? 279 B 1
+ATOM 2431 C CA . GLU Bxp A 52 ? 15.458 61.511 27.245 1 85.11 ? 279 B 1
+ATOM 2432 C C . GLU Bxp A 52 ? 14.498 62.505 27.93 1 83.42 ? 279 B 1
+ATOM 2433 O O . GLU Bxp A 52 ? 14.238 62.376 29.128 1 83.11 ? 279 B 1
+ATOM 2434 C CB . GLU Bxp A 52 ? 16.705 61.275 28.123 1 85.61 ? 279 B 1
+ATOM 2435 N N . VAL Bxp A 53 ? 13.949 63.459 27.171 1 81.02 ? 280 B 1
+ATOM 2436 C CA . VAL Bxp A 53 ? 13.138 64.552 27.74 1 78.85 ? 280 B 1
+ATOM 2437 C C . VAL Bxp A 53 ? 11.818 64.121 28.421 1 77.39 ? 280 B 1
+ATOM 2438 O O . VAL Bxp A 53 ? 11.401 64.715 29.426 1 77.53 ? 280 B 1
+ATOM 2439 C CB . VAL Bxp A 53 ? 12.88 65.676 26.698 1 78.93 ? 280 B 1
+ATOM 2440 C CG1 . VAL Bxp A 53 ? 11.816 66.68 27.181 1 78.66 ? 280 B 1
+ATOM 2441 C CG2 . VAL Bxp A 53 ? 14.178 66.395 26.369 1 78.94 ? 280 B 1
+ATOM 2442 N N . GLU Bxp A 54 ? 11.162 63.095 27.897 1 74.94 ? 281 B 1
+ATOM 2443 C CA . GLU Bxp A 54 ? 9.877 62.71 28.458 1 72.7 ? 281 B 1
+ATOM 2444 C C . GLU Bxp A 54 ? 10.074 61.939 29.746 1 69.7 ? 281 B 1
+ATOM 2445 O O . GLU Bxp A 54 ? 9.214 61.94 30.628 1 69.6 ? 281 B 1
+ATOM 2446 C CB . GLU Bxp A 54 ? 9.055 61.895 27.452 1 73.8 ? 281 B 1
+ATOM 2447 C CG . GLU Bxp A 54 ? 7.56 62.13 27.575 1 76.7 ? 281 B 1
+ATOM 2448 C CD . GLU Bxp A 54 ? 7.19 63.6 27.389 1 81.43 ? 281 B 1
+ATOM 2449 O OE1 . GLU Bxp A 54 ? 7.648 64.199 26.373 1 81.42 ? 281 B 1
+ATOM 2450 O OE2 . GLU Bxp A 54 ? 6.453 64.149 28.263 1 83.5 ? 281 B 1
+ATOM 2451 N N . GLU Bxp A 55 ? 11.225 61.291 29.847 1 66.13 ? 282 B 1
+ATOM 2452 C CA . GLU Bxp A 55 ? 11.568 60.543 31.034 1 62.58 ? 282 B 1
+ATOM 2453 C C . GLU Bxp A 55 ? 11.948 61.537 32.115 1 59.44 ? 282 B 1
+ATOM 2454 O O . GLU Bxp A 55 ? 11.608 61.345 33.284 1 60.01 ? 282 B 1
+ATOM 2455 C CB . GLU Bxp A 55 ? 12.69 59.522 30.777 1 62.73 ? 282 B 1
+ATOM 2456 C CG . GLU Bxp A 55 ? 12.379 58.477 29.682 1 64.93 ? 282 B 1
+ATOM 2457 C CD . GLU Bxp A 55 ? 12.796 58.932 28.247 1 66.95 ? 282 B 1
+ATOM 2458 O OE1 . GLU Bxp A 55 ? 12.505 60.101 27.875 1 69.02 ? 282 B 1
+ATOM 2459 O OE2 . GLU Bxp A 55 ? 13.403 58.128 27.485 1 64.2 ? 282 B 1
+ATOM 2460 N N . PHE Bxp A 56 ? 12.605 62.618 31.714 1 55.09 ? 283 B 1
+ATOM 2461 C CA . PHE Bxp A 56 ? 13.136 63.583 32.663 1 51.72 ? 283 B 1
+ATOM 2462 C C . PHE Bxp A 56 ? 11.964 64.313 33.273 1 51.64 ? 283 B 1
+ATOM 2463 O O . PHE Bxp A 56 ? 11.964 64.655 34.47 1 51.96 ? 283 B 1
+ATOM 2464 C CB . PHE Bxp A 56 ? 14.106 64.546 31.972 1 48.87 ? 283 B 1
+ATOM 2465 C CG . PHE Bxp A 56 ? 14.75 65.563 32.889 1 44.02 ? 283 B 1
+ATOM 2466 C CD1 . PHE Bxp A 56 ? 15.979 65.31 33.477 1 40.09 ? 283 B 1
+ATOM 2467 C CD2 . PHE Bxp A 56 ? 14.139 66.794 33.131 1 41.19 ? 283 B 1
+ATOM 2468 C CE1 . PHE Bxp A 56 ? 16.592 66.262 34.303 1 40.29 ? 283 B 1
+ATOM 2469 C CE2 . PHE Bxp A 56 ? 14.741 67.741 33.94 1 38.25 ? 283 B 1
+ATOM 2470 C CZ . PHE Bxp A 56 ? 15.987 67.471 34.527 1 40.76 ? 283 B 1
+ATOM 2471 N N . LEU Bxp A 57 ? 10.961 64.51 32.426 1 51.04 ? 284 B 1
+ATOM 2472 C CA . LEU Bxp A 57 ? 9.728 65.183 32.767 1 50.34 ? 284 B 1
+ATOM 2473 C C . LEU Bxp A 57 ? 8.808 64.313 33.642 1 49.32 ? 284 B 1
+ATOM 2474 O O . LEU Bxp A 57 ? 8.224 64.808 34.589 1 48.79 ? 284 B 1
+ATOM 2475 C CB . LEU Bxp A 57 ? 9.028 65.685 31.472 1 50.36 ? 284 B 1
+ATOM 2476 C CG . LEU Bxp A 57 ? 9.503 67.001 30.797 1 50.45 ? 284 B 1
+ATOM 2477 C CD1 . LEU Bxp A 57 ? 8.452 67.523 29.743 1 50.64 ? 284 B 1
+ATOM 2478 C CD2 . LEU Bxp A 57 ? 9.873 68.109 31.811 1 47.42 ? 284 B 1
+ATOM 2479 N N . LYS Bxp A 58 ? 8.698 63.026 33.325 1 49.44 ? 285 B 1
+ATOM 2480 C CA . LYS Bxp A 58 ? 7.935 62.066 34.149 1 49.47 ? 285 B 1
+ATOM 2481 C C . LYS Bxp A 58 ? 8.539 61.936 35.554 1 49.2 ? 285 B 1
+ATOM 2482 O O . LYS Bxp A 58 ? 7.814 62.011 36.529 1 49.39 ? 285 B 1
+ATOM 2483 C CB . LYS Bxp A 58 ? 7.823 60.698 33.456 1 49.78 ? 285 B 1
+ATOM 2484 N N . GLU Bxp A 59 ? 9.872 61.803 35.648 1 49.05 ? 286 B 1
+ATOM 2485 C CA . GLU Bxp A 59 ? 10.598 61.833 36.936 1 47.88 ? 286 B 1
+ATOM 2486 C C . GLU Bxp A 59 ? 10.361 63.085 37.799 1 46.59 ? 286 B 1
+ATOM 2487 O O . GLU Bxp A 59 ? 10.134 62.97 39.01 1 46.17 ? 286 B 1
+ATOM 2488 C CB . GLU Bxp A 59 ? 12.087 61.638 36.697 1 48.93 ? 286 B 1
+ATOM 2489 C CG . GLU Bxp A 59 ? 12.912 61.584 38 1 49.08 ? 286 B 1
+ATOM 2490 C CD . GLU Bxp A 59 ? 14.404 61.663 37.759 1 46.33 ? 286 B 1
+ATOM 2491 O OE1 . GLU Bxp A 59 ? 14.831 61.607 36.581 1 46.87 ? 286 B 1
+ATOM 2492 O OE2 . GLU Bxp A 59 ? 15.137 61.777 38.754 1 43.55 ? 286 B 1
+ATOM 2493 N N . ALA Bxp A 60 ? 10.377 64.272 37.19 1 45.66 ? 287 B 1
+ATOM 2494 C CA . ALA Bxp A 60 ? 9.995 65.5 37.909 1 44.93 ? 287 B 1
+ATOM 2495 C C . ALA Bxp A 60 ? 8.558 65.482 38.45 1 45.04 ? 287 B 1
+ATOM 2496 O O . ALA Bxp A 60 ? 8.318 65.931 39.564 1 45.22 ? 287 B 1
+ATOM 2497 C CB . ALA Bxp A 60 ? 10.232 66.712 37.08 1 44.46 ? 287 B 1
+ATOM 2498 N N . ALA Bxp A 61 ? 7.62 64.916 37.691 1 45.29 ? 288 B 1
+ATOM 2499 C CA . ALA Bxp A 61 ? 6.21 64.796 38.129 1 45.34 ? 288 B 1
+ATOM 2500 C C . ALA Bxp A 61 ? 6.103 63.882 39.333 1 45.01 ? 288 B 1
+ATOM 2501 O O . ALA Bxp A 61 ? 5.513 64.252 40.351 1 45.38 ? 288 B 1
+ATOM 2502 C CB . ALA Bxp A 61 ? 5.298 64.273 36.978 1 44.55 ? 288 B 1
+ATOM 2503 N N . VAL Bxp A 62 ? 6.682 62.69 39.197 1 44.52 ? 289 B 1
+ATOM 2504 C CA . VAL Bxp A 62 ? 6.777 61.719 40.283 1 44.21 ? 289 B 1
+ATOM 2505 C C . VAL Bxp A 62 ? 7.323 62.296 41.582 1 43.52 ? 289 B 1
+ATOM 2506 O O . VAL Bxp A 62 ? 6.79 62.024 42.634 1 44.19 ? 289 B 1
+ATOM 2507 C CB . VAL Bxp A 62 ? 7.614 60.492 39.897 1 43.77 ? 289 B 1
+ATOM 2508 C CG1 . VAL Bxp A 62 ? 7.718 59.549 41.08 1 44.42 ? 289 B 1
+ATOM 2509 C CG2 . VAL Bxp A 62 ? 6.978 59.785 38.756 1 44.11 ? 289 B 1
+ATOM 2510 N N . MET Bxp A 63 ? 8.38 63.09 41.508 1 43.61 ? 290 B 1
+ATOM 2511 C CA . MET Bxp A 63 ? 9.013 63.673 42.71 1 42.7 ? 290 B 1
+ATOM 2512 C C . MET Bxp A 63 ? 8.196 64.767 43.361 1 43.11 ? 290 B 1
+ATOM 2513 O O . MET Bxp A 63 ? 8.408 65.128 44.553 1 43.44 ? 290 B 1
+ATOM 2514 C CB . MET Bxp A 63 ? 10.37 64.226 42.36 1 42.04 ? 290 B 1
+ATOM 2515 C CG . MET Bxp A 63 ? 11.42 63.142 42.201 1 42.96 ? 290 B 1
+ATOM 2516 S SD . MET Bxp A 63 ? 13.035 63.861 41.9 1 42.18 ? 290 B 1
+ATOM 2517 C CE . MET Bxp A 63 ? 12.925 63.606 40.197 1 39.23 ? 290 B 1
+ATOM 2518 N N . LYS Bxp A 64 ? 7.272 65.327 42.581 1 43.01 ? 291 B 1
+ATOM 2519 C CA . LYS Bxp A 64 ? 6.408 66.383 43.107 1 42.24 ? 291 B 1
+ATOM 2520 C C . LYS Bxp A 64 ? 5.39 65.667 43.967 1 40.68 ? 291 B 1
+ATOM 2521 O O . LYS Bxp A 64 ? 4.81 66.26 44.825 1 39.85 ? 291 B 1
+ATOM 2522 C CB . LYS Bxp A 64 ? 5.714 67.171 41.98 1 42.41 ? 291 B 1
+ATOM 2523 C CG . LYS Bxp A 64 ? 6.525 68.343 41.403 1 44.61 ? 291 B 1
+ATOM 2524 C CD . LYS Bxp A 64 ? 6.115 68.568 39.938 1 41.75 ? 291 B 1
+ATOM 2525 C CE . LYS Bxp A 64 ? 6.871 69.643 39.227 1 43.09 ? 291 B 1
+ATOM 2526 N NZ . LYS Bxp A 64 ? 6.209 69.61 37.9 1 45.26 ? 291 B 1
+ATOM 2527 N N . GLU Bxp A 65 ? 5.2 64.376 43.714 1 40.69 ? 292 B 1
+ATOM 2528 C CA . GLU Bxp A 65 ? 4.166 63.59 44.395 1 41.29 ? 292 B 1
+ATOM 2529 C C . GLU Bxp A 65 ? 4.678 62.885 45.634 1 41.03 ? 292 B 1
+ATOM 2530 O O . GLU Bxp A 65 ? 3.93 62.066 46.215 1 42.22 ? 292 B 1
+ATOM 2531 C CB . GLU Bxp A 65 ? 3.513 62.565 43.454 1 41.07 ? 292 B 1
+ATOM 2532 C CG . GLU Bxp A 65 ? 2.944 63.111 42.119 1 44.68 ? 292 B 1
+ATOM 2533 C CD . GLU Bxp A 65 ? 2.187 64.43 42.299 1 52.26 ? 292 B 1
+ATOM 2534 O OE1 . GLU Bxp A 65 ? 1.444 64.487 43.327 1 50.59 ? 292 B 1
+ATOM 2535 O OE2 . GLU Bxp A 65 ? 2.37 65.402 41.456 1 52.09 ? 292 B 1
+ATOM 2536 N N . ILE Bxp A 66 ? 5.937 63.161 46.024 1 39.94 ? 293 B 1
+ATOM 2537 C CA . ILE Bxp A 66 ? 6.547 62.491 47.178 1 38.64 ? 293 B 1
+ATOM 2538 C C . ILE Bxp A 66 ? 7.161 63.422 48.167 1 38.27 ? 293 B 1
+ATOM 2539 O O . ILE Bxp A 66 ? 7.78 64.424 47.789 1 39.38 ? 293 B 1
+ATOM 2540 C CB . ILE Bxp A 66 ? 7.475 61.244 46.86 1 39.43 ? 293 B 1
+ATOM 2541 C CG1 . ILE Bxp A 66 ? 8.71 61.513 46.046 1 40.6 ? 293 B 1
+ATOM 2542 C CG2 . ILE Bxp A 66 ? 6.744 60.155 46.06 1 38.83 ? 293 B 1
+ATOM 2543 C CD1 . ILE Bxp A 66 ? 9.049 60.261 45.133 1 37.94 ? 293 B 1
+ATOM 2544 N N . LYS Bxp A 67 ? 6.861 63.173 49.437 1 36.23 ? 294 B 1
+ATOM 2545 C CA . LYS Bxp A 67 ? 7.422 63.917 50.5 1 36.19 ? 294 B 1
+ATOM 2546 C C . LYS Bxp A 67 ? 7.553 62.953 51.657 1 35.08 ? 294 B 1
+ATOM 2547 O O . LYS Bxp A 67 ? 6.555 62.42 52.103 1 35.49 ? 294 B 1
+ATOM 2548 C CB . LYS Bxp A 67 ? 6.504 65.116 50.895 1 38.11 ? 294 B 1
+ATOM 2549 N N . HIS Bxp A 68 ? 8.77 62.722 52.136 1 33.37 ? 295 B 1
+ATOM 2550 C CA . HIS Bxp A 68 ? 8.991 61.888 53.306 1 31.4 ? 295 B 1
+ATOM 2551 C C . HIS Bxp A 68 ? 10.325 62.284 53.85 1 31.5 ? 295 B 1
+ATOM 2552 O O . HIS Bxp A 68 ? 11.19 62.764 53.093 1 31.43 ? 295 B 1
+ATOM 2553 C CB . HIS Bxp A 68 ? 8.917 60.402 52.907 1 31.44 ? 295 B 1
+ATOM 2554 C CG . HIS Bxp A 68 ? 8.98 59.442 54.063 1 30.75 ? 295 B 1
+ATOM 2555 N ND1 . HIS Bxp A 68 ? 7.852 58.885 54.644 1 30.29 ? 295 B 1
+ATOM 2556 C CD2 . HIS Bxp A 68 ? 10.031 58.917 54.721 1 30.15 ? 295 B 1
+ATOM 2557 C CE1 . HIS Bxp A 68 ? 8.202 58.095 55.633 1 28.79 ? 295 B 1
+ATOM 2558 N NE2 . HIS Bxp A 68 ? 9.522 58.091 55.702 1 33.96 ? 295 B 1
+ATOM 2559 N N . PRO Bxp A 69 ? 10.515 62.185 55.179 1 31.78 ? 296 B 1
+ATOM 2560 C CA . PRO Bxp A 69 ? 11.828 62.498 55.801 1 30.6 ? 296 B 1
+ATOM 2561 C C . PRO Bxp A 69 ? 13.029 61.65 55.401 1 29.85 ? 296 B 1
+ATOM 2562 O O . PRO Bxp A 69 ? 14.205 62.058 55.58 1 29.22 ? 296 B 1
+ATOM 2563 C CB . PRO Bxp A 69 ? 11.564 62.397 57.308 1 30.83 ? 296 B 1
+ATOM 2564 C CG . PRO Bxp A 69 ? 10.361 61.793 57.46 1 32.06 ? 296 B 1
+ATOM 2565 C CD . PRO Bxp A 69 ? 9.494 61.936 56.207 1 33.01 ? 296 B 1
+ATOM 2566 N N . ASN Bxp A 70 ? 12.738 60.479 54.86 1 29.63 ? 297 B 1
+ATOM 2567 C CA . ASN Bxp A 70 ? 13.763 59.62 54.362 1 28.28 ? 297 B 1
+ATOM 2568 C C . ASN Bxp A 70 ? 13.674 59.407 52.86 1 28.9 ? 297 B 1
+ATOM 2569 O O . ASN Bxp A 70 ? 14.22 58.449 52.351 1 28.75 ? 297 B 1
+ATOM 2570 C CB . ASN Bxp A 70 ? 13.714 58.341 55.098 1 28.55 ? 297 B 1
+ATOM 2571 C CG . ASN Bxp A 70 ? 13.769 58.546 56.566 1 27.78 ? 297 B 1
+ATOM 2572 O OD1 . ASN Bxp A 70 ? 12.8 58.228 57.257 1 27.64 ? 297 B 1
+ATOM 2573 N ND2 . ASN Bxp A 70 ? 14.883 59.079 57.073 1 24.48 ? 297 B 1
+ATOM 2574 N N . LEU Bxp A 71 ? 13.047 60.342 52.143 1 28.48 ? 298 B 1
+ATOM 2575 C CA . LEU Bxp A 71 ? 13.182 60.365 50.686 1 28.53 ? 298 B 1
+ATOM 2576 C C . LEU Bxp A 71 ? 13.846 61.648 50.258 1 28.32 ? 298 B 1
+ATOM 2577 O O . LEU Bxp A 71 ? 13.536 62.679 50.816 1 26.8 ? 298 B 1
+ATOM 2578 C CB . LEU Bxp A 71 ? 11.847 60.163 50.003 1 27.92 ? 298 B 1
+ATOM 2579 C CG . LEU Bxp A 71 ? 11.387 58.704 50.002 1 30.5 ? 298 B 1
+ATOM 2580 C CD1 . LEU Bxp A 71 ? 9.892 58.634 49.981 1 31.9 ? 298 B 1
+ATOM 2581 C CD2 . LEU Bxp A 71 ? 11.963 57.906 48.797 1 27.93 ? 298 B 1
+ATOM 2582 N N . VAL Bxp A 72 ? 14.795 61.577 49.299 1 29.68 ? 299 B 1
+ATOM 2583 C CA . VAL Bxp A 72 ? 15.586 62.756 48.895 1 30.44 ? 299 B 1
+ATOM 2584 C C . VAL Bxp A 72 ? 14.568 63.839 48.524 1 31.15 ? 299 B 1
+ATOM 2585 O O . VAL Bxp A 72 ? 13.589 63.555 47.823 1 29.19 ? 299 B 1
+ATOM 2586 C CB . VAL Bxp A 72 ? 16.623 62.462 47.7 1 31.45 ? 299 B 1
+ATOM 2587 C CG1 . VAL Bxp A 72 ? 15.898 62.083 46.401 1 30.93 ? 299 B 1
+ATOM 2588 C CG2 . VAL Bxp A 72 ? 17.492 63.676 47.427 1 30.62 ? 299 B 1
+ATOM 2589 N N . GLN Bxp A 73 ? 14.804 65.056 49.026 1 33.37 ? 300 B 1
+ATOM 2590 C CA . GLN Bxp A 73 ? 13.804 66.159 48.996 1 35.66 ? 300 B 1
+ATOM 2591 C C . GLN Bxp A 73 ? 13.976 67.021 47.738 1 35.06 ? 300 B 1
+ATOM 2592 O O . GLN Bxp A 73 ? 15.007 67.65 47.571 1 35.52 ? 300 B 1
+ATOM 2593 C CB . GLN Bxp A 73 ? 13.894 67.022 50.29 1 34.64 ? 300 B 1
+ATOM 2594 C CG . GLN Bxp A 73 ? 13.08 68.321 50.358 1 35.86 ? 300 B 1
+ATOM 2595 C CD . GLN Bxp A 73 ? 13.604 69.305 51.438 1 41.72 ? 300 B 1
+ATOM 2596 O OE1 . GLN Bxp A 73 ? 14.783 69.222 51.879 1 52.06 ? 300 B 1
+ATOM 2597 N NE2 . GLN Bxp A 73 ? 12.729 70.253 51.868 1 44.71 ? 300 B 1
+ATOM 2598 N N . LEU Bxp A 74 ? 12.978 66.96 46.855 1 35.89 ? 301 B 1
+ATOM 2599 C CA . LEU Bxp A 74 ? 12.751 67.909 45.778 1 37.02 ? 301 B 1
+ATOM 2600 C C . LEU Bxp A 74 ? 12.544 69.318 46.298 1 38.19 ? 301 B 1
+ATOM 2601 O O . LEU Bxp A 74 ? 11.642 69.555 47.135 1 39.27 ? 301 B 1
+ATOM 2602 C CB . LEU Bxp A 74 ? 11.545 67.505 44.911 1 37.04 ? 301 B 1
+ATOM 2603 C CG . LEU Bxp A 74 ? 11.465 68.392 43.638 1 38.23 ? 301 B 1
+ATOM 2604 C CD1 . LEU Bxp A 74 ? 12.626 68.136 42.67 1 36.18 ? 301 B 1
+ATOM 2605 C CD2 . LEU Bxp A 74 ? 10.156 68.306 42.884 1 36.81 ? 301 B 1
+ATOM 2606 N N . LEU Bxp A 75 ? 13.374 70.226 45.771 1 38.11 ? 302 B 1
+ATOM 2607 C CA . LEU Bxp A 75 ? 13.436 71.622 46.139 1 38.47 ? 302 B 1
+ATOM 2608 C C . LEU Bxp A 75 ? 12.923 72.562 45.038 1 40.01 ? 302 B 1
+ATOM 2609 O O . LEU Bxp A 75 ? 12.357 73.619 45.324 1 40.97 ? 302 B 1
+ATOM 2610 C CB . LEU Bxp A 75 ? 14.862 72.022 46.513 1 37.74 ? 302 B 1
+ATOM 2611 C CG . LEU Bxp A 75 ? 15.458 71.514 47.818 1 36.17 ? 302 B 1
+ATOM 2612 C CD1 . LEU Bxp A 75 ? 16.792 72.131 47.974 1 34.92 ? 302 B 1
+ATOM 2613 C CD2 . LEU Bxp A 75 ? 14.617 71.844 49.061 1 35.63 ? 302 B 1
+ATOM 2614 N N . GLY Bxp A 76 ? 13.101 72.183 43.783 1 41.07 ? 303 B 1
+ATOM 2615 C CA . GLY Bxp A 76 ? 12.504 72.909 42.697 1 41.45 ? 303 B 1
+ATOM 2616 C C . GLY Bxp A 76 ? 12.855 72.245 41.385 1 43.4 ? 303 B 1
+ATOM 2617 O O . GLY Bxp A 76 ? 13.69 71.351 41.326 1 42.65 ? 303 B 1
+ATOM 2618 N N . VAL Bxp A 77 ? 12.191 72.703 40.331 1 44.84 ? 304 B 1
+ATOM 2619 C CA . VAL Bxp A 77 ? 12.513 72.376 38.951 1 45.81 ? 304 B 1
+ATOM 2620 C C . VAL Bxp A 77 ? 12.701 73.656 38.09 1 46.41 ? 304 B 1
+ATOM 2621 O O . VAL Bxp A 77 ? 12.257 74.748 38.453 1 45.07 ? 304 B 1
+ATOM 2622 C CB . VAL Bxp A 77 ? 11.449 71.438 38.307 1 45.74 ? 304 B 1
+ATOM 2623 C CG1 . VAL Bxp A 77 ? 11.367 70.154 39.068 1 46 ? 304 B 1
+ATOM 2624 C CG2 . VAL Bxp A 77 ? 10.068 72.129 38.215 1 46.54 ? 304 B 1
+ATOM 2625 N N . CYS Bxp A 78 ? 13.387 73.481 36.963 1 48.22 ? 305 B 1
+ATOM 2626 C CA . CYS Bxp A 78 ? 13.442 74.443 35.85 1 49.68 ? 305 B 1
+ATOM 2627 C C . CYS Bxp A 78 ? 13.116 73.625 34.592 1 50.59 ? 305 B 1
+ATOM 2628 O O . CYS Bxp A 78 ? 13.971 73.01 33.988 1 49.77 ? 305 B 1
+ATOM 2629 C CB . CYS Bxp A 78 ? 14.835 75.041 35.726 1 49.85 ? 305 B 1
+ATOM 2630 S SG . CYS Bxp A 78 ? 15.441 76.049 37.136 1 54.2 ? 305 B 1
+ATOM 2631 N N . THR Bxp A 79 ? 11.855 73.57 34.22 1 53.36 ? 306 B 1
+ATOM 2632 C CA . THR Bxp A 79 ? 11.459 72.747 33.078 1 55.61 ? 306 B 1
+ATOM 2633 C C . THR Bxp A 79 ? 10.598 73.511 32.042 1 57.36 ? 306 B 1
+ATOM 2634 O O . THR Bxp A 79 ? 9.813 72.887 31.318 1 57.7 ? 306 B 1
+ATOM 2635 C CB . THR Bxp A 79 ? 10.734 71.469 33.557 1 55.73 ? 306 B 1
+ATOM 2636 O OG1 . THR Bxp A 79 ? 9.751 71.831 34.527 1 56.17 ? 306 B 1
+ATOM 2637 C CG2 . THR Bxp A 79 ? 11.713 70.49 34.2 1 55.48 ? 306 B 1
+ATOM 2638 N N . ARG Bxp A 80 ? 10.76 74.847 31.982 1 59.07 ? 307 B 1
+ATOM 2639 C CA . ARG Bxp A 80 ? 10.01 75.716 31.05 1 60.89 ? 307 B 1
+ATOM 2640 C C . ARG Bxp A 80 ? 10.794 75.893 29.745 1 61.68 ? 307 B 1
+ATOM 2641 O O . ARG Bxp A 80 ? 10.256 75.722 28.645 1 62.09 ? 307 B 1
+ATOM 2642 C CB . ARG Bxp A 80 ? 9.657 77.081 31.688 1 60.78 ? 307 B 1
+ATOM 2643 N N . GLU Bxp A 81 ? 12.076 76.211 29.899 1 62.76 ? 308 B 1
+ATOM 2644 C CA . GLU Bxp A 81 ? 13.06 76.319 28.806 1 62.88 ? 308 B 1
+ATOM 2645 C C . GLU Bxp A 81 ? 14.246 75.344 29.08 1 62.49 ? 308 B 1
+ATOM 2646 O O . GLU Bxp A 81 ? 14.5 74.995 30.236 1 62.95 ? 308 B 1
+ATOM 2647 C CB . GLU Bxp A 81 ? 13.559 77.774 28.759 1 62.67 ? 308 B 1
+ATOM 2648 N N . PRO Bxp A 82 ? 14.962 74.878 28.037 1 61.77 ? 309 B 1
+ATOM 2649 C CA . PRO Bxp A 82 ? 16.246 74.174 28.274 1 60.94 ? 309 B 1
+ATOM 2650 C C . PRO Bxp A 82 ? 17.377 75.111 28.793 1 60.33 ? 309 B 1
+ATOM 2651 O O . PRO Bxp A 82 ? 17.277 76.324 28.608 1 61.52 ? 309 B 1
+ATOM 2652 C CB . PRO Bxp A 82 ? 16.611 73.617 26.894 1 60.8 ? 309 B 1
+ATOM 2653 C CG . PRO Bxp A 82 ? 15.34 73.703 26.076 1 61.73 ? 309 B 1
+ATOM 2654 C CD . PRO Bxp A 82 ? 14.625 74.929 26.606 1 62.13 ? 309 B 1
+ATOM 2655 N N . PRO Bxp A 83 ? 18.408 74.577 29.505 1 59.02 ? 310 B 1
+ATOM 2656 C CA . PRO Bxp A 83 ? 18.492 73.178 30.012 1 57.44 ? 310 B 1
+ATOM 2657 C C . PRO Bxp A 83 ? 17.577 72.997 31.241 1 55.54 ? 310 B 1
+ATOM 2658 O O . PRO Bxp A 83 ? 17.486 73.864 32.133 1 54.36 ? 310 B 1
+ATOM 2659 C CB . PRO Bxp A 83 ? 19.98 72.991 30.367 1 57.57 ? 310 B 1
+ATOM 2660 C CG . PRO Bxp A 83 ? 20.518 74.408 30.603 1 58.43 ? 310 B 1
+ATOM 2661 C CD . PRO Bxp A 83 ? 19.571 75.401 29.908 1 58.98 ? 310 B 1
+ATOM 2662 N N . PHE Bxp A 84 ? 16.865 71.881 31.221 1 53.49 ? 311 B 1
+ATOM 2663 C CA . PHE Bxp A 84 ? 16.001 71.46 32.306 1 51.43 ? 311 B 1
+ATOM 2664 C C . PHE Bxp A 84 ? 16.773 71.107 33.589 1 49.2 ? 311 B 1
+ATOM 2665 O O . PHE Bxp A 84 ? 17.821 70.448 33.52 1 48.37 ? 311 B 1
+ATOM 2666 C CB . PHE Bxp A 84 ? 15.186 70.261 31.83 1 51.93 ? 311 B 1
+ATOM 2667 C CG . PHE Bxp A 84 ? 14.177 70.603 30.784 1 53.83 ? 311 B 1
+ATOM 2668 C CD1 . PHE Bxp A 84 ? 13.569 69.6 30.041 1 56.17 ? 311 B 1
+ATOM 2669 C CD2 . PHE Bxp A 84 ? 13.838 71.944 30.53 1 56.67 ? 311 B 1
+ATOM 2670 C CE1 . PHE Bxp A 84 ? 12.628 69.905 29.075 1 58.7 ? 311 B 1
+ATOM 2671 C CE2 . PHE Bxp A 84 ? 12.907 72.282 29.553 1 58.27 ? 311 B 1
+ATOM 2672 C CZ . PHE Bxp A 84 ? 12.303 71.272 28.812 1 58.6 ? 311 B 1
+ATOM 2673 N N . TYR Bxp A 85 ? 16.258 71.569 34.732 1 46.93 ? 312 B 1
+ATOM 2674 C CA . TYR Bxp A 85 ? 16.825 71.245 36.047 1 45.54 ? 312 B 1
+ATOM 2675 C C . TYR Bxp A 85 ? 15.801 70.536 36.93 1 43.41 ? 312 B 1
+ATOM 2676 O O . TYR Bxp A 85 ? 14.633 70.937 36.929 1 43 ? 312 B 1
+ATOM 2677 C CB . TYR Bxp A 85 ? 17.272 72.475 36.814 1 46.08 ? 312 B 1
+ATOM 2678 C CG . TYR Bxp A 85 ? 18.499 73.246 36.32 1 46.9 ? 312 B 1
+ATOM 2679 C CD1 . TYR Bxp A 85 ? 18.843 74.474 36.925 1 46.44 ? 312 B 1
+ATOM 2680 C CD2 . TYR Bxp A 85 ? 19.266 72.805 35.253 1 46.61 ? 312 B 1
+ATOM 2681 C CE1 . TYR Bxp A 85 ? 19.922 75.216 36.496 1 47.67 ? 312 B 1
+ATOM 2682 C CE2 . TYR Bxp A 85 ? 20.359 73.558 34.804 1 46.54 ? 312 B 1
+ATOM 2683 C CZ . TYR Bxp A 85 ? 20.666 74.762 35.429 1 47.32 ? 312 B 1
+ATOM 2684 O OH . TYR Bxp A 85 ? 21.734 75.515 34.997 1 48.68 ? 312 B 1
+ATOM 2685 N N . ILE Bxp A 86 ? 16.241 69.473 37.632 1 40.65 ? 313 B 1
+ATOM 2686 C CA . ILE Bxp A 86 ? 15.574 68.956 38.855 1 38.2 ? 313 B 1
+ATOM 2687 C C . ILE Bxp A 86 ? 16.549 69.239 39.965 1 37.31 ? 313 B 1
+ATOM 2688 O O . ILE Bxp A 86 ? 17.692 68.841 39.888 1 37.03 ? 313 B 1
+ATOM 2689 C CB . ILE Bxp A 86 ? 15.217 67.447 38.814 1 38.22 ? 313 B 1
+ATOM 2690 C CG1 . ILE Bxp A 86 ? 14.201 67.124 37.719 1 36.26 ? 313 B 1
+ATOM 2691 C CG2 . ILE Bxp A 86 ? 14.65 66.918 40.167 1 39.2 ? 313 B 1
+ATOM 2692 C CD1 . ILE Bxp A 86 ? 14.483 65.759 37.104 1 34.46 ? 313 B 1
+ATOM 2693 N N . ILE Bxp A 87 ? 16.105 69.995 40.964 1 36.17 ? 314 B 1
+ATOM 2694 C CA . ILE Bxp A 87 ? 16.939 70.378 42.092 1 35.36 ? 314 B 1
+ATOM 2695 C C . ILE Bxp A 87 ? 16.495 69.669 43.386 1 34.31 ? 314 B 1
+ATOM 2696 O O . ILE Bxp A 87 ? 15.317 69.613 43.714 1 32.03 ? 314 B 1
+ATOM 2697 C CB . ILE Bxp A 87 ? 16.938 71.933 42.244 1 35.79 ? 314 B 1
+ATOM 2698 C CG1 . ILE Bxp A 87 ? 17.273 72.574 40.871 1 37.88 ? 314 B 1
+ATOM 2699 C CG2 . ILE Bxp A 87 ? 17.913 72.384 43.334 1 34.51 ? 314 B 1
+ATOM 2700 C CD1 . ILE Bxp A 87 ? 16.778 74.019 40.596 1 35.52 ? 314 B 1
+ATOM 2701 N N . THR Bxp A 88 ? 17.458 69.107 44.109 1 33.95 ? 315 B 1
+ATOM 2702 C CA . THR Bxp A 88 ? 17.19 68.52 45.429 1 32.69 ? 315 B 1
+ATOM 2703 C C . THR Bxp A 88 ? 18.196 69.035 46.461 1 33.16 ? 315 B 1
+ATOM 2704 O O . THR Bxp A 88 ? 19.202 69.684 46.135 1 32.73 ? 315 B 1
+ATOM 2705 C CB . THR Bxp A 88 ? 17.318 66.968 45.461 1 33.3 ? 315 B 1
+ATOM 2706 O OG1 . THR Bxp A 88 ? 18.707 66.62 45.445 1 32.26 ? 315 B 1
+ATOM 2707 C CG2 . THR Bxp A 88 ? 16.546 66.243 44.344 1 31.17 ? 315 B 1
+ATOM 2708 N N . GLU Bxp A 89 ? 17.914 68.729 47.721 1 33.15 ? 316 B 1
+ATOM 2709 C CA . GLU Bxp A 89 ? 18.856 68.913 48.768 1 34.33 ? 316 B 1
+ATOM 2710 C C . GLU Bxp A 89 ? 20.159 68.179 48.429 1 34.12 ? 316 B 1
+ATOM 2711 O O . GLU Bxp A 89 ? 20.201 67.317 47.58 1 35.17 ? 316 B 1
+ATOM 2712 C CB . GLU Bxp A 89 ? 18.288 68.384 50.084 1 35.01 ? 316 B 1
+ATOM 2713 C CG . GLU Bxp A 89 ? 18.201 66.823 50.122 1 37.29 ? 316 B 1
+ATOM 2714 C CD . GLU Bxp A 89 ? 17.424 66.286 51.318 1 35.56 ? 316 B 1
+ATOM 2715 O OE1 . GLU Bxp A 89 ? 16.539 65.439 51.118 1 35.09 ? 316 B 1
+ATOM 2716 O OE2 . GLU Bxp A 89 ? 17.722 66.704 52.457 1 39.7 ? 316 B 1
+ATOM 2717 N N . PHE Bxp A 90 ? 21.224 68.597 49.076 1 34.1 ? 317 B 1
+ATOM 2718 C CA . PHE Bxp A 90 ? 22.486 68.006 48.962 1 35.11 ? 317 B 1
+ATOM 2719 C C . PHE Bxp A 90 ? 22.711 67.313 50.318 1 35.55 ? 317 B 1
+ATOM 2720 O O . PHE Bxp A 90 ? 22.512 67.938 51.353 1 34.72 ? 317 B 1
+ATOM 2721 C CB . PHE Bxp A 90 ? 23.528 69.096 48.738 1 35.06 ? 317 B 1
+ATOM 2722 C CG . PHE Bxp A 90 ? 24.909 68.577 48.615 1 35.69 ? 317 B 1
+ATOM 2723 C CD1 . PHE Bxp A 90 ? 25.422 68.241 47.382 1 36.97 ? 317 B 1
+ATOM 2724 C CD2 . PHE Bxp A 90 ? 25.712 68.426 49.751 1 39.65 ? 317 B 1
+ATOM 2725 C CE1 . PHE Bxp A 90 ? 26.754 67.714 47.272 1 40.15 ? 317 B 1
+ATOM 2726 C CE2 . PHE Bxp A 90 ? 27.029 67.952 49.661 1 37.86 ? 317 B 1
+ATOM 2727 C CZ . PHE Bxp A 90 ? 27.534 67.567 48.425 1 38.72 ? 317 B 1
+ATOM 2728 N N . MET Bxp A 91 ? 23.092 66.028 50.284 1 36.53 ? 318 B 1
+ATOM 2729 C CA . MET Bxp A 91 ? 23.393 65.212 51.489 1 37.43 ? 318 B 1
+ATOM 2730 C C . MET Bxp A 91 ? 24.873 65.174 51.701 1 37.55 ? 318 B 1
+ATOM 2731 O O . MET Bxp A 91 ? 25.598 64.57 50.902 1 39.42 ? 318 B 1
+ATOM 2732 C CB . MET Bxp A 91 ? 22.858 63.793 51.317 1 37.64 ? 318 B 1
+ATOM 2733 C CG . MET Bxp A 91 ? 21.354 63.791 51.014 1 36.93 ? 318 B 1
+ATOM 2734 S SD . MET Bxp A 91 ? 20.459 64.242 52.496 1 37.11 ? 318 B 1
+ATOM 2735 C CE . MET Bxp A 91 ? 20.444 62.714 53.428 1 29.88 ? 318 B 1
+ATOM 2736 N N . THR Bxp A 92 ? 25.314 65.853 52.747 1 37.6 ? 319 B 1
+ATOM 2737 C CA . THR Bxp A 92 ? 26.725 66.009 53.14 1 38.58 ? 319 B 1
+ATOM 2738 C C . THR Bxp A 92 ? 27.577 64.757 53.013 1 36.96 ? 319 B 1
+ATOM 2739 O O . THR Bxp A 92 ? 28.656 64.809 52.499 1 36.54 ? 319 B 1
+ATOM 2740 C CB . THR Bxp A 92 ? 26.795 66.531 54.631 1 39.51 ? 319 B 1
+ATOM 2741 O OG1 . THR Bxp A 92 ? 26.188 67.829 54.698 1 44.9 ? 319 B 1
+ATOM 2742 C CG2 . THR Bxp A 92 ? 28.248 66.692 55.145 1 42.42 ? 319 B 1
+ATOM 2743 N N . TYR Bxp A 93 ? 27.098 63.607 53.456 1 36.62 ? 320 B 1
+ATOM 2744 C CA . TYR Bxp A 93 ? 27.98 62.436 53.444 1 35.67 ? 320 B 1
+ATOM 2745 C C . TYR Bxp A 93 ? 27.954 61.536 52.216 1 34.36 ? 320 B 1
+ATOM 2746 O O . TYR Bxp A 93 ? 28.599 60.48 52.266 1 34.43 ? 320 B 1
+ATOM 2747 C CB . TYR Bxp A 93 ? 27.862 61.633 54.754 1 36.91 ? 320 B 1
+ATOM 2748 C CG . TYR Bxp A 93 ? 28.347 62.433 55.906 1 37.14 ? 320 B 1
+ATOM 2749 C CD1 . TYR Bxp A 93 ? 27.464 63.247 56.634 1 38.9 ? 320 B 1
+ATOM 2750 C CD2 . TYR Bxp A 93 ? 29.699 62.458 56.235 1 40.24 ? 320 B 1
+ATOM 2751 C CE1 . TYR Bxp A 93 ? 27.916 64.065 57.675 1 39.32 ? 320 B 1
+ATOM 2752 C CE2 . TYR Bxp A 93 ? 30.166 63.254 57.309 1 40.57 ? 320 B 1
+ATOM 2753 C CZ . TYR Bxp A 93 ? 29.259 64.044 58.017 1 40.46 ? 320 B 1
+ATOM 2754 O OH . TYR Bxp A 93 ? 29.703 64.823 59.044 1 43.36 ? 320 B 1
+ATOM 2755 N N . GLY Bxp A 94 ? 27.25 61.948 51.137 1 31.91 ? 321 B 1
+ATOM 2756 C CA . GLY Bxp A 94 ? 27.234 61.247 49.837 1 28.34 ? 321 B 1
+ATOM 2757 C C . GLY Bxp A 94 ? 26.45 59.948 49.898 1 28.91 ? 321 B 1
+ATOM 2758 O O . GLY Bxp A 94 ? 25.62 59.766 50.793 1 30.02 ? 321 B 1
+ATOM 2759 N N . ASN Bxp A 95 ? 26.743 58.973 49.025 1 28.57 ? 322 B 1
+ATOM 2760 C CA . ASN Bxp A 95 ? 25.881 57.775 48.975 1 27.53 ? 322 B 1
+ATOM 2761 C C . ASN Bxp A 95 ? 26.231 56.781 50.065 1 26.91 ? 322 B 1
+ATOM 2762 O O . ASN Bxp A 95 ? 27.39 56.68 50.422 1 28.23 ? 322 B 1
+ATOM 2763 C CB . ASN Bxp A 95 ? 25.931 57.078 47.584 1 26.5 ? 322 B 1
+ATOM 2764 C CG . ASN Bxp A 95 ? 27.203 56.454 47.356 1 24.74 ? 322 B 1
+ATOM 2765 O OD1 . ASN Bxp A 95 ? 28.158 57.076 46.868 1 29.11 ? 322 B 1
+ATOM 2766 N ND2 . ASN Bxp A 95 ? 27.312 55.25 47.801 1 22.36 ? 322 B 1
+ATOM 2767 N N . LEU Bxp A 96 ? 25.234 56.008 50.523 1 25.76 ? 323 B 1
+ATOM 2768 C CA . LEU Bxp A 96 ? 25.346 55.058 51.6 1 23.36 ? 323 B 1
+ATOM 2769 C C . LEU Bxp A 96 ? 26.376 53.98 51.279 1 23.93 ? 323 B 1
+ATOM 2770 O O . LEU Bxp A 96 ? 27.137 53.58 52.139 1 24.16 ? 323 B 1
+ATOM 2771 C CB . LEU Bxp A 96 ? 23.969 54.416 51.841 1 24.19 ? 323 B 1
+ATOM 2772 C CG . LEU Bxp A 96 ? 23.859 53.347 52.95 1 22.71 ? 323 B 1
+ATOM 2773 C CD1 . LEU Bxp A 96 ? 24.32 53.888 54.326 1 17.72 ? 323 B 1
+ATOM 2774 C CD2 . LEU Bxp A 96 ? 22.442 52.761 52.996 1 20.33 ? 323 B 1
+ATOM 2775 N N . LEU Bxp A 97 ? 26.466 53.532 50.034 1 23.26 ? 324 B 1
+ATOM 2776 C CA . LEU Bxp A 97 ? 27.45 52.494 49.733 1 23.68 ? 324 B 1
+ATOM 2777 C C . LEU Bxp A 97 ? 28.912 52.837 50.206 1 24.46 ? 324 B 1
+ATOM 2778 O O . LEU Bxp A 97 ? 29.515 52.073 50.993 1 24.22 ? 324 B 1
+ATOM 2779 C CB . LEU Bxp A 97 ? 27.381 52.063 48.248 1 22.38 ? 324 B 1
+ATOM 2780 C CG . LEU Bxp A 97 ? 28.312 50.918 47.888 1 23.84 ? 324 B 1
+ATOM 2781 C CD1 . LEU Bxp A 97 ? 27.928 49.668 48.729 1 22.85 ? 324 B 1
+ATOM 2782 C CD2 . LEU Bxp A 97 ? 28.304 50.65 46.399 1 22.32 ? 324 B 1
+ATOM 2783 N N . ASP Bxp A 98 ? 29.448 53.948 49.683 1 24.6 ? 325 B 1
+ATOM 2784 C CA . ASP Bxp A 98 ? 30.789 54.462 49.954 1 26.53 ? 325 B 1
+ATOM 2785 C C . ASP Bxp A 98 ? 30.915 54.842 51.428 1 27.03 ? 325 B 1
+ATOM 2786 O O . ASP Bxp A 98 ? 31.953 54.736 52.01 1 25.93 ? 325 B 1
+ATOM 2787 C CB . ASP Bxp A 98 ? 31.035 55.73 49.067 1 25.89 ? 325 B 1
+ATOM 2788 C CG . ASP Bxp A 98 ? 31.168 55.392 47.561 1 31.28 ? 325 B 1
+ATOM 2789 O OD1 . ASP Bxp A 98 ? 31.43 54.227 47.147 1 29.57 ? 325 B 1
+ATOM 2790 O OD2 . ASP Bxp A 98 ? 30.977 56.31 46.763 1 39.84 ? 325 B 1
+ATOM 2791 N N . TYR Bxp A 99 ? 29.822 55.33 52.001 1 28.09 ? 326 B 1
+ATOM 2792 C CA . TYR Bxp A 99 ? 29.822 55.733 53.36 1 28.7 ? 326 B 1
+ATOM 2793 C C . TYR Bxp A 99 ? 30.041 54.555 54.327 1 28.95 ? 326 B 1
+ATOM 2794 O O . TYR Bxp A 99 ? 30.897 54.601 55.222 1 29.37 ? 326 B 1
+ATOM 2795 C CB . TYR Bxp A 99 ? 28.551 56.504 53.639 1 29.12 ? 326 B 1
+ATOM 2796 C CG . TYR Bxp A 99 ? 28.46 56.897 55.063 1 30.8 ? 326 B 1
+ATOM 2797 C CD1 . TYR Bxp A 99 ? 29.075 58.066 55.512 1 29.92 ? 326 B 1
+ATOM 2798 C CD2 . TYR Bxp A 99 ? 27.795 56.064 56 1 30.04 ? 326 B 1
+ATOM 2799 C CE1 . TYR Bxp A 99 ? 29.022 58.408 56.848 1 30.92 ? 326 B 1
+ATOM 2800 C CE2 . TYR Bxp A 99 ? 27.727 56.399 57.336 1 30.7 ? 326 B 1
+ATOM 2801 C CZ . TYR Bxp A 99 ? 28.332 57.583 57.75 1 32.56 ? 326 B 1
+ATOM 2802 O OH . TYR Bxp A 99 ? 28.273 57.952 59.075 1 35.89 ? 326 B 1
+ATOM 2803 N N . LEU Bxp A 100 ? 29.262 53.496 54.155 1 28.9 ? 327 B 1
+ATOM 2804 C CA . LEU Bxp A 100 ? 29.535 52.205 54.815 1 26.99 ? 327 B 1
+ATOM 2805 C C . LEU Bxp A 100 ? 31.018 51.749 54.735 1 26.82 ? 327 B 1
+ATOM 2806 O O . LEU Bxp A 100 ? 31.634 51.43 55.762 1 27.61 ? 327 B 1
+ATOM 2807 C CB . LEU Bxp A 100 ? 28.582 51.152 54.213 1 26.71 ? 327 B 1
+ATOM 2808 C CG . LEU Bxp A 100 ? 27.086 51.263 54.594 1 25.71 ? 327 B 1
+ATOM 2809 C CD1 . LEU Bxp A 100 ? 26.164 50.341 53.774 1 24.37 ? 327 B 1
+ATOM 2810 C CD2 . LEU Bxp A 100 ? 26.826 51.116 56.068 1 22.86 ? 327 B 1
+ATOM 2811 N N . ARG Bxp A 101 ? 31.619 51.745 53.536 1 26.02 ? 328 B 1
+ATOM 2812 C CA . ARG Bxp A 101 ? 33.007 51.278 53.352 1 24.86 ? 328 B 1
+ATOM 2813 C C . ARG Bxp A 101 ? 34.062 52.144 54.026 1 25.06 ? 328 B 1
+ATOM 2814 O O . ARG Bxp A 101 ? 35.126 51.694 54.498 1 24.14 ? 328 B 1
+ATOM 2815 C CB . ARG Bxp A 101 ? 33.365 51.168 51.853 1 25.37 ? 328 B 1
+ATOM 2816 C CG . ARG Bxp A 101 ? 32.426 50.377 51.039 1 23.47 ? 328 B 1
+ATOM 2817 C CD . ARG Bxp A 101 ? 32.785 50.337 49.583 1 22.27 ? 328 B 1
+ATOM 2818 N NE . ARG Bxp A 101 ? 32.018 49.224 49.072 1 30 ? 328 B 1
+ATOM 2819 C CZ . ARG Bxp A 101 ? 31.855 48.898 47.794 1 32.54 ? 328 B 1
+ATOM 2820 N NH1 . ARG Bxp A 101 ? 32.415 49.637 46.867 1 29.2 ? 328 B 1
+ATOM 2821 N NH2 . ARG Bxp A 101 ? 31.115 47.833 47.466 1 26.53 ? 328 B 1
+ATOM 2822 N N . GLU Bxp A 102 ? 33.741 53.412 54.061 1 25.38 ? 329 B 1
+ATOM 2823 C CA . GLU Bxp A 102 ? 34.645 54.443 54.48 1 26.24 ? 329 B 1
+ATOM 2824 C C . GLU Bxp A 102 ? 34.437 54.977 55.882 1 26.53 ? 329 B 1
+ATOM 2825 O O . GLU Bxp A 102 ? 35.223 55.787 56.333 1 28.11 ? 329 B 1
+ATOM 2826 C CB . GLU Bxp A 102 ? 34.503 55.603 53.491 1 26.58 ? 329 B 1
+ATOM 2827 C CG . GLU Bxp A 102 ? 35.015 55.325 52.077 1 25.91 ? 329 B 1
+ATOM 2828 C CD . GLU Bxp A 102 ? 34.812 56.554 51.238 1 32.16 ? 329 B 1
+ATOM 2829 O OE1 . GLU Bxp A 102 ? 34.302 57.534 51.775 1 37.58 ? 329 B 1
+ATOM 2830 O OE2 . GLU Bxp A 102 ? 35.139 56.584 50.05 1 36.83 ? 329 B 1
+ATOM 2831 N N . CYS Bxp A 103 ? 33.393 54.555 56.565 1 26.6 ? 330 B 1
+ATOM 2832 C CA . CYS Bxp A 103 ? 33.088 55.081 57.86 1 27.77 ? 330 B 1
+ATOM 2833 C C . CYS Bxp A 103 ? 34.047 54.644 59.003 1 28.77 ? 330 B 1
+ATOM 2834 O O . CYS Bxp A 103 ? 34.825 53.692 58.864 1 28.58 ? 330 B 1
+ATOM 2835 C CB . CYS Bxp A 103 ? 31.652 54.686 58.227 1 27.36 ? 330 B 1
+ATOM 2836 S SG . CYS Bxp A 103 ? 31.454 52.957 58.59 1 27.98 ? 330 B 1
+ATOM 2837 N N . ASN Bxp A 104 ? 33.994 55.404 60.098 1 29.36 ? 331 B 1
+ATOM 2838 C CA . ASN Bxp A 104 ? 34.502 55.036 61.42 1 29.51 ? 331 B 1
+ATOM 2839 C C . ASN Bxp A 104 ? 33.548 53.981 62 1 29.83 ? 331 B 1
+ATOM 2840 O O . ASN Bxp A 104 ? 32.442 54.294 62.468 1 30 ? 331 B 1
+ATOM 2841 C CB . ASN Bxp A 104 ? 34.555 56.312 62.312 1 28.79 ? 331 B 1
+ATOM 2842 C CG . ASN Bxp A 104 ? 34.905 56.024 63.809 1 29.44 ? 331 B 1
+ATOM 2843 O OD1 . ASN Bxp A 104 ? 34.888 54.875 64.295 1 27.17 ? 331 B 1
+ATOM 2844 N ND2 . ASN Bxp A 104 ? 35.204 57.092 64.54 1 28.6 ? 331 B 1
+ATOM 2845 N N . ARG Bxp A 105 ? 33.969 52.732 61.944 1 30.18 ? 332 B 1
+ATOM 2846 C CA . ARG Bxp A 105 ? 33.167 51.628 62.427 1 31.04 ? 332 B 1
+ATOM 2847 C C . ARG Bxp A 105 ? 32.9 51.677 63.94 1 31.56 ? 332 B 1
+ATOM 2848 O O . ARG Bxp A 105 ? 32.037 50.969 64.45 1 31.54 ? 332 B 1
+ATOM 2849 C CB . ARG Bxp A 105 ? 33.846 50.298 62.038 1 31.41 ? 332 B 1
+ATOM 2850 C CG . ARG Bxp A 105 ? 34.007 50.124 60.529 1 29.12 ? 332 B 1
+ATOM 2851 C CD . ARG Bxp A 105 ? 34.047 48.665 60.217 1 28.86 ? 332 B 1
+ATOM 2852 N NE . ARG Bxp A 105 ? 34.249 48.421 58.792 1 27.96 ? 332 B 1
+ATOM 2853 C CZ . ARG Bxp A 105 ? 34.389 47.22 58.28 1 28.98 ? 332 B 1
+ATOM 2854 N NH1 . ARG Bxp A 105 ? 34.291 46.171 59.076 1 33.29 ? 332 B 1
+ATOM 2855 N NH2 . ARG Bxp A 105 ? 34.585 47.062 56.987 1 28.35 ? 332 B 1
+ATOM 2856 N N . GLN Bxp A 106 ? 33.626 52.518 64.653 1 31.72 ? 333 B 1
+ATOM 2857 C CA . GLN Bxp A 106 ? 33.358 52.696 66.097 1 34.02 ? 333 B 1
+ATOM 2858 C C . GLN Bxp A 106 ? 32.163 53.615 66.32 1 33.69 ? 333 B 1
+ATOM 2859 O O . GLN Bxp A 106 ? 31.429 53.417 67.278 1 34.12 ? 333 B 1
+ATOM 2860 C CB . GLN Bxp A 106 ? 34.621 53.206 66.866 1 33.17 ? 333 B 1
+ATOM 2861 C CG . GLN Bxp A 106 ? 35.669 52.152 66.916 1 34.13 ? 333 B 1
+ATOM 2862 C CD . GLN Bxp A 106 ? 35.204 50.951 67.744 1 38.88 ? 333 B 1
+ATOM 2863 O OE1 . GLN Bxp A 106 ? 34.733 51.127 68.877 1 45.24 ? 333 B 1
+ATOM 2864 N NE2 . GLN Bxp A 106 ? 35.317 49.749 67.197 1 32.69 ? 333 B 1
+ATOM 2865 N N . GLU Bxp A 107 ? 32.008 54.603 65.423 1 33.5 ? 334 B 1
+ATOM 2866 C CA . GLU Bxp A 107 ? 30.837 55.471 65.32 1 33.8 ? 334 B 1
+ATOM 2867 C C . GLU Bxp A 107 ? 29.66 54.746 64.615 1 33.75 ? 334 B 1
+ATOM 2868 O O . GLU Bxp A 107 ? 28.554 54.699 65.145 1 33.4 ? 334 B 1
+ATOM 2869 C CB . GLU Bxp A 107 ? 31.224 56.735 64.558 1 33.6 ? 334 B 1
+ATOM 2870 C CG . GLU Bxp A 107 ? 30.115 57.705 64.36 1 36.48 ? 334 B 1
+ATOM 2871 C CD . GLU Bxp A 107 ? 30.339 58.618 63.162 1 44.08 ? 334 B 1
+ATOM 2872 O OE1 . GLU Bxp A 107 ? 31.484 58.761 62.681 1 47.04 ? 334 B 1
+ATOM 2873 O OE2 . GLU Bxp A 107 ? 29.348 59.201 62.656 1 49.17 ? 334 B 1
+ATOM 2874 N N . VAL Bxp A 108 ? 29.902 54.19 63.416 1 33.23 ? 335 B 1
+ATOM 2875 C CA . VAL Bxp A 108 ? 28.884 53.402 62.715 1 31.17 ? 335 B 1
+ATOM 2876 C C . VAL Bxp A 108 ? 28.857 51.963 63.214 1 32.21 ? 335 B 1
+ATOM 2877 O O . VAL Bxp A 108 ? 29.413 51.04 62.599 1 31.58 ? 335 B 1
+ATOM 2878 C CB . VAL Bxp A 108 ? 29.014 53.544 61.175 1 31.88 ? 335 B 1
+ATOM 2879 C CG1 . VAL Bxp A 108 ? 27.746 52.894 60.398 1 26.59 ? 335 B 1
+ATOM 2880 C CG2 . VAL Bxp A 108 ? 29.169 55.016 60.859 1 28.12 ? 335 B 1
+ATOM 2881 N N . ASN Bxp A 109 ? 28.179 51.792 64.344 1 33.06 ? 336 B 1
+ATOM 2882 C CA . ASN Bxp A 109 ? 28.135 50.534 65.049 1 35.02 ? 336 B 1
+ATOM 2883 C C . ASN Bxp A 109 ? 26.802 49.826 64.886 1 36.51 ? 336 B 1
+ATOM 2884 O O . ASN Bxp A 109 ? 25.918 50.309 64.157 1 38.43 ? 336 B 1
+ATOM 2885 C CB . ASN Bxp A 109 ? 28.438 50.786 66.545 1 35.76 ? 336 B 1
+ATOM 2886 C CG . ASN Bxp A 109 ? 27.415 51.711 67.208 1 34.77 ? 336 B 1
+ATOM 2887 O OD1 . ASN Bxp A 109 ? 26.294 51.873 66.725 1 36.73 ? 336 B 1
+ATOM 2888 N ND2 . ASN Bxp A 109 ? 27.789 52.286 68.327 1 35.46 ? 336 B 1
+ATOM 2889 N N . ALA Bxp A 110 ? 26.627 48.705 65.568 1 36.1 ? 337 B 1
+ATOM 2890 C CA . ALA Bxp A 110 ? 25.351 47.954 65.54 1 36.55 ? 337 B 1
+ATOM 2891 C C . ALA Bxp A 110 ? 24.009 48.706 65.482 1 36.02 ? 337 B 1
+ATOM 2892 O O . ALA Bxp A 110 ? 23.079 48.277 64.744 1 36.15 ? 337 B 1
+ATOM 2893 C CB . ALA Bxp A 110 ? 25.301 47.008 66.74 1 36.35 ? 337 B 1
+ATOM 2894 N N . VAL Bxp A 111 ? 23.865 49.718 66.343 1 36.02 ? 338 B 1
+ATOM 2895 C CA . VAL Bxp A 111 ? 22.579 50.459 66.51 1 35.9 ? 338 B 1
+ATOM 2896 C C . VAL Bxp A 111 ? 22.45 51.463 65.364 1 35.24 ? 338 B 1
+ATOM 2897 O O . VAL Bxp A 111 ? 21.356 51.618 64.805 1 33.73 ? 338 B 1
+ATOM 2898 C CB . VAL Bxp A 111 ? 22.432 51.18 67.918 1 37.1 ? 338 B 1
+ATOM 2899 C CG1 . VAL Bxp A 111 ? 23.734 51.9 68.294 1 40.65 ? 338 B 1
+ATOM 2900 C CG2 . VAL Bxp A 111 ? 21.263 52.226 67.952 1 36.06 ? 338 B 1
+ATOM 2901 N N . VAL Bxp A 112 ? 23.57 52.126 64.994 1 33.91 ? 339 B 1
+ATOM 2902 C CA . VAL Bxp A 112 ? 23.546 52.962 63.8 1 32.77 ? 339 B 1
+ATOM 2903 C C . VAL Bxp A 112 ? 23.092 52.156 62.557 1 32.49 ? 339 B 1
+ATOM 2904 O O . VAL Bxp A 112 ? 22.171 52.572 61.826 1 32.45 ? 339 B 1
+ATOM 2905 C CB . VAL Bxp A 112 ? 24.839 53.687 63.54 1 33.64 ? 339 B 1
+ATOM 2906 C CG1 . VAL Bxp A 112 ? 24.723 54.415 62.153 1 31.69 ? 339 B 1
+ATOM 2907 C CG2 . VAL Bxp A 112 ? 25.197 54.685 64.748 1 29.14 ? 339 B 1
+ATOM 2908 N N . LEU Bxp A 113 ? 23.656 50.962 62.388 1 31.24 ? 340 B 1
+ATOM 2909 C CA . LEU Bxp A 113 ? 23.279 50.062 61.281 1 30.68 ? 340 B 1
+ATOM 2910 C C . LEU Bxp A 113 ? 21.785 49.807 61.241 1 30.45 ? 340 B 1
+ATOM 2911 O O . LEU Bxp A 113 ? 21.152 49.905 60.239 1 30.31 ? 340 B 1
+ATOM 2912 C CB . LEU Bxp A 113 ? 24.074 48.764 61.348 1 30.27 ? 340 B 1
+ATOM 2913 C CG . LEU Bxp A 113 ? 25.603 48.823 61.065 1 29.87 ? 340 B 1
+ATOM 2914 C CD1 . LEU Bxp A 113 ? 26.128 47.415 60.882 1 31.59 ? 340 B 1
+ATOM 2915 C CD2 . LEU Bxp A 113 ? 25.983 49.607 59.822 1 29.87 ? 340 B 1
+ATOM 2916 N N . LEU Bxp A 114 ? 21.229 49.545 62.399 1 32.35 ? 341 B 1
+ATOM 2917 C CA . LEU Bxp A 114 ? 19.825 49.298 62.629 1 31.88 ? 341 B 1
+ATOM 2918 C C . LEU Bxp A 114 ? 18.96 50.534 62.381 1 31.13 ? 341 B 1
+ATOM 2919 O O . LEU Bxp A 114 ? 17.891 50.447 61.762 1 31.27 ? 341 B 1
+ATOM 2920 C CB . LEU Bxp A 114 ? 19.727 48.806 64.061 1 33.94 ? 341 B 1
+ATOM 2921 C CG . LEU Bxp A 114 ? 18.632 47.903 64.623 1 37.83 ? 341 B 1
+ATOM 2922 C CD1 . LEU Bxp A 114 ? 18.369 46.67 63.743 1 38.38 ? 341 B 1
+ATOM 2923 C CD2 . LEU Bxp A 114 ? 19.208 47.511 65.968 1 39.48 ? 341 B 1
+ATOM 2924 N N . TYR Bxp A 115 ? 19.435 51.699 62.81 1 30.7 ? 342 B 1
+ATOM 2925 C CA . TYR Bxp A 115 ? 18.788 52.979 62.524 1 29.8 ? 342 B 1
+ATOM 2926 C C . TYR Bxp A 115 ? 18.796 53.31 61.035 1 30.64 ? 342 B 1
+ATOM 2927 O O . TYR Bxp A 115 ? 17.735 53.769 60.491 1 32.18 ? 342 B 1
+ATOM 2928 C CB . TYR Bxp A 115 ? 19.513 54.072 63.273 1 30.5 ? 342 B 1
+ATOM 2929 C CG . TYR Bxp A 115 ? 19.037 55.497 63.051 1 29.69 ? 342 B 1
+ATOM 2930 C CD1 . TYR Bxp A 115 ? 17.701 55.862 63.277 1 32.18 ? 342 B 1
+ATOM 2931 C CD2 . TYR Bxp A 115 ? 19.94 56.489 62.724 1 29.78 ? 342 B 1
+ATOM 2932 C CE1 . TYR Bxp A 115 ? 17.276 57.187 63.113 1 30.43 ? 342 B 1
+ATOM 2933 C CE2 . TYR Bxp A 115 ? 19.54 57.798 62.571 1 32.81 ? 342 B 1
+ATOM 2934 C CZ . TYR Bxp A 115 ? 18.194 58.14 62.753 1 33.8 ? 342 B 1
+ATOM 2935 O OH . TYR Bxp A 115 ? 17.803 59.464 62.596 1 32.68 ? 342 B 1
+ATOM 2936 N N . MET Bxp A 116 ? 19.958 53.116 60.367 1 28.89 ? 343 B 1
+ATOM 2937 C CA . MET Bxp A 116 ? 20.013 53.154 58.898 1 29.2 ? 343 B 1
+ATOM 2938 C C . MET Bxp A 116 ? 18.922 52.295 58.26 1 27.31 ? 343 B 1
+ATOM 2939 O O . MET Bxp A 116 ? 18.153 52.797 57.442 1 24.89 ? 343 B 1
+ATOM 2940 C CB . MET Bxp A 116 ? 21.428 52.843 58.318 1 30.26 ? 343 B 1
+ATOM 2941 C CG . MET Bxp A 116 ? 22.528 53.859 58.698 1 30.67 ? 343 B 1
+ATOM 2942 S SD . MET Bxp A 116 ? 24.201 53.36 58.21 1 35.46 ? 343 B 1
+ATOM 2943 C CE . MET Bxp A 116 ? 23.788 51.73 57.89 1 35.62 ? 343 B 1
+ATOM 2944 N N . ALA Bxp A 117 ? 18.789 51.025 58.659 1 27.53 ? 344 B 1
+ATOM 2945 C CA . ALA Bxp A 117 ? 17.753 50.158 58.018 1 27.52 ? 344 B 1
+ATOM 2946 C C . ALA Bxp A 117 ? 16.317 50.579 58.288 1 28.61 ? 344 B 1
+ATOM 2947 O O . ALA Bxp A 117 ? 15.441 50.473 57.421 1 30.8 ? 344 B 1
+ATOM 2948 C CB . ALA Bxp A 117 ? 17.953 48.663 58.385 1 27.1 ? 344 B 1
+ATOM 2949 N N . THR Bxp A 118 ? 16.077 51.04 59.516 1 30.22 ? 345 B 1
+ATOM 2950 C CA . THR Bxp A 118 ? 14.816 51.577 59.977 1 29.42 ? 345 B 1
+ATOM 2951 C C . THR Bxp A 118 ? 14.373 52.803 59.167 1 29.52 ? 345 B 1
+ATOM 2952 O O . THR Bxp A 118 ? 13.217 52.894 58.722 1 30.37 ? 345 B 1
+ATOM 2953 C CB . THR Bxp A 118 ? 14.882 51.917 61.505 1 29.59 ? 345 B 1
+ATOM 2954 O OG1 . THR Bxp A 118 ? 15.264 50.731 62.218 1 30.48 ? 345 B 1
+ATOM 2955 C CG2 . THR Bxp A 118 ? 13.507 52.365 62.027 1 27.92 ? 345 B 1
+ATOM 2956 N N . GLN Bxp A 119 ? 15.287 53.734 58.957 1 28.57 ? 346 B 1
+ATOM 2957 C CA . GLN Bxp A 119 ? 14.975 54.866 58.094 1 26.79 ? 346 B 1
+ATOM 2958 C C . GLN Bxp A 119 ? 14.677 54.502 56.668 1 26.22 ? 346 B 1
+ATOM 2959 O O . GLN Bxp A 119 ? 13.762 55.066 56.043 1 28.61 ? 346 B 1
+ATOM 2960 C CB . GLN Bxp A 119 ? 16.065 55.879 58.157 1 26.51 ? 346 B 1
+ATOM 2961 C CG . GLN Bxp A 119 ? 16.367 56.471 59.49 1 22.82 ? 346 B 1
+ATOM 2962 C CD . GLN Bxp A 119 ? 17.623 57.314 59.374 1 25.86 ? 346 B 1
+ATOM 2963 O OE1 . GLN Bxp A 119 ? 17.569 58.417 58.867 1 32.11 ? 346 B 1
+ATOM 2964 N NE2 . GLN Bxp A 119 ? 18.772 56.771 59.767 1 26.73 ? 346 B 1
+ATOM 2965 N N . ILE Bxp A 120 ? 15.377 53.523 56.137 1 26.44 ? 347 B 1
+ATOM 2966 C CA . ILE Bxp A 120 ? 15.085 53.046 54.772 1 24.93 ? 347 B 1
+ATOM 2967 C C . ILE Bxp A 120 ? 13.732 52.357 54.666 1 26.25 ? 347 B 1
+ATOM 2968 O O . ILE Bxp A 120 ? 12.984 52.638 53.733 1 26.8 ? 347 B 1
+ATOM 2969 C CB . ILE Bxp A 120 ? 16.225 52.121 54.139 1 23.5 ? 347 B 1
+ATOM 2970 C CG1 . ILE Bxp A 120 ? 17.558 52.874 54.09 1 24.67 ? 347 B 1
+ATOM 2971 C CG2 . ILE Bxp A 120 ? 15.822 51.736 52.744 1 19.99 ? 347 B 1
+ATOM 2972 C CD1 . ILE Bxp A 120 ? 18.8 52.035 53.939 1 21.72 ? 347 B 1
+ATOM 2973 N N . SER Bxp A 121 ? 13.445 51.411 55.578 1 26.5 ? 348 B 1
+ATOM 2974 C CA . SER Bxp A 121 ? 12.154 50.693 55.564 1 27.06 ? 348 B 1
+ATOM 2975 C C . SER Bxp A 121 ? 10.94 51.66 55.705 1 26.77 ? 348 B 1
+ATOM 2976 O O . SER Bxp A 121 ? 9.91 51.418 55.144 1 27.64 ? 348 B 1
+ATOM 2977 C CB . SER Bxp A 121 ? 12.115 49.645 56.704 1 26.9 ? 348 B 1
+ATOM 2978 O OG . SER Bxp A 121 ? 12.065 50.352 57.938 1 28.42 ? 348 B 1
+ATOM 2979 N N . SER Bxp A 122 ? 11.091 52.759 56.406 1 26.2 ? 349 B 1
+ATOM 2980 C CA . SER Bxp A 122 ? 10.038 53.75 56.587 1 28.29 ? 349 B 1
+ATOM 2981 C C . SER Bxp A 122 ? 9.745 54.571 55.318 1 28.82 ? 349 B 1
+ATOM 2982 O O . SER Bxp A 122 ? 8.623 54.89 54.991 1 29.51 ? 349 B 1
+ATOM 2983 C CB . SER Bxp A 122 ? 10.505 54.695 57.692 1 27.95 ? 349 B 1
+ATOM 2984 O OG . SER Bxp A 122 ? 9.659 55.801 57.795 1 28.71 ? 349 B 1
+ATOM 2985 N N . ALA Bxp A 123 ? 10.798 54.882 54.572 1 30.24 ? 350 B 1
+ATOM 2986 C CA . ALA Bxp A 123 ? 10.687 55.546 53.275 1 27.84 ? 350 B 1
+ATOM 2987 C C . ALA Bxp A 123 ? 10.008 54.559 52.409 1 27.02 ? 350 B 1
+ATOM 2988 O O . ALA Bxp A 123 ? 9.082 54.905 51.696 1 27.07 ? 350 B 1
+ATOM 2989 C CB . ALA Bxp A 123 ? 12.082 55.886 52.734 1 27.89 ? 350 B 1
+ATOM 2990 N N . MET Bxp A 124 ? 10.429 53.298 52.481 1 26.86 ? 351 B 1
+ATOM 2991 C CA . MET Bxp A 124 ? 9.84 52.31 51.582 1 27.17 ? 351 B 1
+ATOM 2992 C C . MET Bxp A 124 ? 8.385 52.002 51.915 1 28.42 ? 351 B 1
+ATOM 2993 O O . MET Bxp A 124 ? 7.583 51.807 51.009 1 29.43 ? 351 B 1
+ATOM 2994 C CB . MET Bxp A 124 ? 10.677 51.041 51.52 1 27.33 ? 351 B 1
+ATOM 2995 C CG . MET Bxp A 124 ? 12.055 51.223 50.867 1 27.14 ? 351 B 1
+ATOM 2996 S SD . MET Bxp A 124 ? 11.956 51.955 49.211 1 27.89 ? 351 B 1
+ATOM 2997 C CE . MET Bxp A 124 ? 10.841 50.837 48.38 1 25.61 ? 351 B 1
+ATOM 2998 N N . GLU Bxp A 125 ? 8.04 51.951 53.206 1 29.28 ? 352 B 1
+ATOM 2999 C CA . GLU Bxp A 125 ? 6.639 51.87 53.63 1 30.28 ? 352 B 1
+ATOM 3000 C C . GLU Bxp A 125 ? 5.74 53.036 53.1 1 30.38 ? 352 B 1
+ATOM 3001 O O . GLU Bxp A 125 ? 4.634 52.833 52.624 1 30.27 ? 352 B 1
+ATOM 3002 C CB . GLU Bxp A 125 ? 6.554 51.796 55.155 1 30.48 ? 352 B 1
+ATOM 3003 C CG . GLU Bxp A 125 ? 5.135 51.809 55.563 1 30.6 ? 352 B 1
+ATOM 3004 C CD . GLU Bxp A 125 ? 4.896 51.872 57.039 1 36.77 ? 352 B 1
+ATOM 3005 O OE1 . GLU Bxp A 125 ? 5.8 52.227 57.846 1 35.76 ? 352 B 1
+ATOM 3006 O OE2 . GLU Bxp A 125 ? 3.736 51.538 57.377 1 42.33 ? 352 B 1
+ATOM 3007 N N . TYR Bxp A 126 ? 6.224 54.262 53.204 1 31.77 ? 353 B 1
+ATOM 3008 C CA . TYR Bxp A 126 ? 5.627 55.399 52.479 1 31.6 ? 353 B 1
+ATOM 3009 C C . TYR Bxp A 126 ? 5.358 55.101 50.997 1 32.19 ? 353 B 1
+ATOM 3010 O O . TYR Bxp A 126 ? 4.231 55.287 50.5 1 32.85 ? 353 B 1
+ATOM 3011 C CB . TYR Bxp A 126 ? 6.494 56.635 52.691 1 31.92 ? 353 B 1
+ATOM 3012 C CG . TYR Bxp A 126 ? 6.05 57.864 51.91 1 34.24 ? 353 B 1
+ATOM 3013 C CD1 . TYR Bxp A 126 ? 5.078 58.736 52.43 1 35.01 ? 353 B 1
+ATOM 3014 C CD2 . TYR Bxp A 126 ? 6.617 58.164 50.667 1 29.09 ? 353 B 1
+ATOM 3015 C CE1 . TYR Bxp A 126 ? 4.673 59.857 51.717 1 35.55 ? 353 B 1
+ATOM 3016 C CE2 . TYR Bxp A 126 ? 6.261 59.269 49.963 1 33.04 ? 353 B 1
+ATOM 3017 C CZ . TYR Bxp A 126 ? 5.261 60.126 50.476 1 36.17 ? 353 B 1
+ATOM 3018 O OH . TYR Bxp A 126 ? 4.87 61.241 49.756 1 35.9 ? 353 B 1
+ATOM 3019 N N . LEU Bxp A 127 ? 6.335 54.549 50.269 1 33.27 ? 354 B 1
+ATOM 3020 C CA . LEU Bxp A 127 ? 6.109 54.298 48.824 1 32.65 ? 354 B 1
+ATOM 3021 C C . LEU Bxp A 127 ? 5.077 53.189 48.576 1 33.74 ? 354 B 1
+ATOM 3022 O O . LEU Bxp A 127 ? 4.304 53.283 47.643 1 34.56 ? 354 B 1
+ATOM 3023 C CB . LEU Bxp A 127 ? 7.41 53.965 48.091 1 31.16 ? 354 B 1
+ATOM 3024 C CG . LEU Bxp A 127 ? 8.492 55.055 48.026 1 33.96 ? 354 B 1
+ATOM 3025 C CD1 . LEU Bxp A 127 ? 9.702 54.435 47.341 1 28.79 ? 354 B 1
+ATOM 3026 C CD2 . LEU Bxp A 127 ? 8.027 56.41 47.298 1 29.8 ? 354 B 1
+ATOM 3027 N N . GLU Bxp A 128 ? 5.135 52.099 49.333 1 34.17 ? 355 B 1
+ATOM 3028 C CA . GLU Bxp A 128 ? 4.135 51.027 49.254 1 36.33 ? 355 B 1
+ATOM 3029 C C . GLU Bxp A 128 ? 2.691 51.548 49.459 1 38.45 ? 355 B 1
+ATOM 3030 O O . GLU Bxp A 128 ? 1.796 51.137 48.745 1 39.64 ? 355 B 1
+ATOM 3031 C CB . GLU Bxp A 128 ? 4.506 49.939 50.292 1 35.93 ? 355 B 1
+ATOM 3032 C CG . GLU Bxp A 128 ? 3.494 48.926 50.778 1 33.29 ? 355 B 1
+ATOM 3033 C CD . GLU Bxp A 128 ? 4.131 48.056 51.883 1 35.7 ? 355 B 1
+ATOM 3034 O OE1 . GLU Bxp A 128 ? 4.015 48.332 53.107 1 38.35 ? 355 B 1
+ATOM 3035 O OE2 . GLU Bxp A 128 ? 4.839 47.091 51.538 1 38.45 ? 355 B 1
+ATOM 3036 N N . LYS Bxp A 129 ? 2.507 52.44 50.439 1 40.34 ? 356 B 1
+ATOM 3037 C CA . LYS Bxp A 129 ? 1.234 53.006 50.852 1 43.04 ? 356 B 1
+ATOM 3038 C C . LYS Bxp A 129 ? 0.687 53.83 49.652 1 42.9 ? 356 B 1
+ATOM 3039 O O . LYS Bxp A 129 ? -0.504 53.767 49.328 1 43.43 ? 356 B 1
+ATOM 3040 C CB . LYS Bxp A 129 ? 1.547 53.922 52.053 1 43.85 ? 356 B 1
+ATOM 3041 C CG . LYS Bxp A 129 ? 0.571 54.035 53.244 1 46.83 ? 356 B 1
+ATOM 3042 C CD . LYS Bxp A 129 ? 1.008 55.272 54.142 1 45.13 ? 356 B 1
+ATOM 3043 C CE . LYS Bxp A 129 ? 2.403 55.083 54.89 1 50.88 ? 356 B 1
+ATOM 3044 N NZ . LYS Bxp A 129 ? 3.301 56.318 55.283 1 46.05 ? 356 B 1
+ATOM 3045 N N . LYS Bxp A 130 ? 1.582 54.57 48.99 1 42.26 ? 357 B 1
+ATOM 3046 C CA . LYS Bxp A 130 ? 1.286 55.362 47.795 1 41.87 ? 357 B 1
+ATOM 3047 C C . LYS Bxp A 130 ? 1.241 54.556 46.497 1 42.05 ? 357 B 1
+ATOM 3048 O O . LYS Bxp A 130 ? 1.049 55.139 45.413 1 41.37 ? 357 B 1
+ATOM 3049 C CB . LYS Bxp A 130 ? 2.309 56.482 47.627 1 42.27 ? 357 B 1
+ATOM 3050 C CG . LYS Bxp A 130 ? 2.12 57.62 48.585 1 44.64 ? 357 B 1
+ATOM 3051 C CD . LYS Bxp A 130 ? 2.522 58.948 47.937 1 52.38 ? 357 B 1
+ATOM 3052 C CE . LYS Bxp A 130 ? 1.292 59.854 47.665 1 54.52 ? 357 B 1
+ATOM 3053 N NZ . LYS Bxp A 130 ? 1.717 61.276 47.401 1 55.8 ? 357 B 1
+ATOM 3054 N N . ASN Bxp A 131 ? 1.38 53.232 46.61 1 41.92 ? 358 B 1
+ATOM 3055 C CA . ASN Bxp A 131 ? 1.394 52.314 45.462 1 43.28 ? 358 B 1
+ATOM 3056 C C . ASN Bxp A 131 ? 2.5 52.68 44.372 1 42.87 ? 358 B 1
+ATOM 3057 O O . ASN Bxp A 131 ? 2.313 52.477 43.142 1 42.15 ? 358 B 1
+ATOM 3058 C CB . ASN Bxp A 131 ? -0.03 52.121 44.847 1 44.26 ? 358 B 1
+ATOM 3059 C CG . ASN Bxp A 131 ? -1.154 51.772 45.905 1 48.55 ? 358 B 1
+ATOM 3060 O OD1 . ASN Bxp A 131 ? -1.347 50.61 46.288 1 51.45 ? 358 B 1
+ATOM 3061 N ND2 . ASN Bxp A 131 ? -1.916 52.799 46.335 1 51.64 ? 358 B 1
+ATOM 3062 N N . PHE Bxp A 132 ? 3.633 53.221 44.835 1 41.67 ? 359 B 1
+ATOM 3063 C CA . PHE Bxp A 132 ? 4.813 53.436 43.975 1 42.32 ? 359 B 1
+ATOM 3064 C C . PHE Bxp A 132 ? 5.692 52.185 44.064 1 42.2 ? 359 B 1
+ATOM 3065 O O . PHE Bxp A 132 ? 5.571 51.429 45.02 1 43.45 ? 359 B 1
+ATOM 3066 C CB . PHE Bxp A 132 ? 5.678 54.653 44.412 1 42.88 ? 359 B 1
+ATOM 3067 C CG . PHE Bxp A 132 ? 5.05 56.008 44.216 1 44.53 ? 359 B 1
+ATOM 3068 C CD1 . PHE Bxp A 132 ? 5.073 56.941 45.236 1 49.34 ? 359 B 1
+ATOM 3069 C CD2 . PHE Bxp A 132 ? 4.477 56.385 43.019 1 51.94 ? 359 B 1
+ATOM 3070 C CE1 . PHE Bxp A 132 ? 4.51 58.216 45.082 1 50.87 ? 359 B 1
+ATOM 3071 C CE2 . PHE Bxp A 132 ? 3.883 57.685 42.858 1 53.01 ? 359 B 1
+ATOM 3072 C CZ . PHE Bxp A 132 ? 3.915 58.585 43.884 1 49.02 ? 359 B 1
+ATOM 3073 N N . ILE Bxp A 133 ? 6.594 51.993 43.088 1 41.33 ? 360 B 1
+ATOM 3074 C CA . ILE Bxp A 133 ? 7.542 50.86 42.981 1 39.12 ? 360 B 1
+ATOM 3075 C C . ILE Bxp A 133 ? 8.889 51.572 42.781 1 37.2 ? 360 B 1
+ATOM 3076 O O . ILE Bxp A 133 ? 8.988 52.408 41.905 1 38.84 ? 360 B 1
+ATOM 3077 C CB . ILE Bxp A 133 ? 7.197 49.95 41.735 1 40 ? 360 B 1
+ATOM 3078 C CG1 . ILE Bxp A 133 ? 5.858 49.201 41.938 1 41.15 ? 360 B 1
+ATOM 3079 C CG2 . ILE Bxp A 133 ? 8.275 48.948 41.431 1 39 ? 360 B 1
+ATOM 3080 C CD1 . ILE Bxp A 133 ? 5.253 48.487 40.58 1 40.18 ? 360 B 1
+ATOM 3081 N N . HIS Bxp A 134 ? 9.901 51.315 43.606 1 33.58 ? 361 B 1
+ATOM 3082 C CA . HIS Bxp A 134 ? 11.204 51.936 43.425 1 30.1 ? 361 B 1
+ATOM 3083 C C . HIS Bxp A 134 ? 11.929 51.329 42.197 1 29.56 ? 361 B 1
+ATOM 3084 O O . HIS Bxp A 134 ? 12.372 52.048 41.332 1 28.79 ? 361 B 1
+ATOM 3085 C CB . HIS Bxp A 134 ? 12.078 51.73 44.678 1 29.54 ? 361 B 1
+ATOM 3086 C CG . HIS Bxp A 134 ? 13.324 52.534 44.669 1 24.33 ? 361 B 1
+ATOM 3087 N ND1 . HIS Bxp A 134 ? 14.366 52.264 43.81 1 21.22 ? 361 B 1
+ATOM 3088 C CD2 . HIS Bxp A 134 ? 13.677 53.645 45.361 1 23.26 ? 361 B 1
+ATOM 3089 C CE1 . HIS Bxp A 134 ? 15.317 53.174 43.971 1 23.97 ? 361 B 1
+ATOM 3090 N NE2 . HIS Bxp A 134 ? 14.927 54.021 44.912 1 25.57 ? 361 B 1
+ATOM 3091 N N . ARG Bxp A 135 ? 12.053 50.004 42.176 1 28.64 ? 362 B 1
+ATOM 3092 C CA . ARG Bxp A 135 ? 12.705 49.23 41.141 1 29.19 ? 362 B 1
+ATOM 3093 C C . ARG Bxp A 135 ? 14.235 49.115 41.17 1 27.61 ? 362 B 1
+ATOM 3094 O O . ARG Bxp A 135 ? 14.784 48.309 40.445 1 27.78 ? 362 B 1
+ATOM 3095 C CB . ARG Bxp A 135 ? 12.276 49.729 39.764 1 31.02 ? 362 B 1
+ATOM 3096 C CG . ARG Bxp A 135 ? 10.987 49.132 39.313 1 35.04 ? 362 B 1
+ATOM 3097 C CD . ARG Bxp A 135 ? 10.822 49.558 37.921 1 48.03 ? 362 B 1
+ATOM 3098 N NE . ARG Bxp A 135 ? 9.837 48.697 37.316 1 60.1 ? 362 B 1
+ATOM 3099 C CZ . ARG Bxp A 135 ? 9.68 48.564 36.008 1 65.42 ? 362 B 1
+ATOM 3100 N NH1 . ARG Bxp A 135 ? 10.479 49.242 35.166 1 69.04 ? 362 B 1
+ATOM 3101 N NH2 . ARG Bxp A 135 ? 8.718 47.763 35.554 1 67.19 ? 362 B 1
+ATOM 3102 N N . ASP Bxp A 136 ? 14.929 49.943 41.933 1 26.33 ? 363 B 1
+ATOM 3103 C CA . ASP Bxp A 136 ? 16.383 49.878 41.974 1 25.5 ? 363 B 1
+ATOM 3104 C C . ASP Bxp A 136 ? 16.92 50.209 43.358 1 24.91 ? 363 B 1
+ATOM 3105 O O . ASP Bxp A 136 ? 17.734 51.094 43.511 1 24.09 ? 363 B 1
+ATOM 3106 C CB . ASP Bxp A 136 ? 17.005 50.806 40.933 1 25.53 ? 363 B 1
+ATOM 3107 C CG . ASP Bxp A 136 ? 18.465 50.434 40.626 1 26.32 ? 363 B 1
+ATOM 3108 O OD1 . ASP Bxp A 136 ? 19.011 49.469 41.23 1 25.17 ? 363 B 1
+ATOM 3109 O OD2 . ASP Bxp A 136 ? 19.063 51.084 39.753 1 29.04 ? 363 B 1
+ATOM 3110 N N . LEU Bxp A 137 ? 16.422 49.499 44.36 1 25.09 ? 364 B 1
+ATOM 3111 C CA . LEU Bxp A 137 ? 16.731 49.771 45.76 1 24.54 ? 364 B 1
+ATOM 3112 C C . LEU Bxp A 137 ? 18.09 49.172 46.11 1 23.91 ? 364 B 1
+ATOM 3113 O O . LEU Bxp A 137 ? 18.337 48 45.819 1 23.69 ? 364 B 1
+ATOM 3114 C CB . LEU Bxp A 137 ? 15.596 49.246 46.682 1 23.98 ? 364 B 1
+ATOM 3115 C CG . LEU Bxp A 137 ? 15.711 49.698 48.13 1 25.87 ? 364 B 1
+ATOM 3116 C CD1 . LEU Bxp A 137 ? 15.772 51.205 48.201 1 25.18 ? 364 B 1
+ATOM 3117 C CD2 . LEU Bxp A 137 ? 14.465 49.132 48.851 1 27.51 ? 364 B 1
+ATOM 3118 N N . ALA Bxp A 138 ? 19.004 49.978 46.674 1 22.73 ? 365 B 1
+ATOM 3119 C CA . ALA Bxp A 138 ? 20.356 49.487 46.852 1 20.82 ? 365 B 1
+ATOM 3120 C C . ALA Bxp A 138 ? 21.06 50.51 47.641 1 20.63 ? 365 B 1
+ATOM 3121 O O . ALA Bxp A 138 ? 20.649 51.648 47.576 1 22.68 ? 365 B 1
+ATOM 3122 C CB . ALA Bxp A 138 ? 21.061 49.298 45.466 1 20.53 ? 365 B 1
+ATOM 3123 N N . ALA Bxp A 139 ? 22.136 50.151 48.351 1 18.79 ? 366 B 1
+ATOM 3124 C CA . ALA Bxp A 139 ? 22.929 51.151 49.064 1 19.53 ? 366 B 1
+ATOM 3125 C C . ALA Bxp A 139 ? 23.375 52.266 48.164 1 21.01 ? 366 B 1
+ATOM 3126 O O . ALA Bxp A 139 ? 23.508 53.389 48.654 1 22.27 ? 366 B 1
+ATOM 3127 C CB . ALA Bxp A 139 ? 24.197 50.506 49.782 1 18.54 ? 366 B 1
+ATOM 3128 N N . ARG Bxp A 140 ? 23.683 51.957 46.88 1 21.46 ? 367 B 1
+ATOM 3129 C CA . ARG Bxp A 140 ? 24.21 52.962 45.918 1 22.46 ? 367 B 1
+ATOM 3130 C C . ARG Bxp A 140 ? 23.149 54.033 45.618 1 23.34 ? 367 B 1
+ATOM 3131 O O . ARG Bxp A 140 ? 23.457 55.144 45.161 1 24.45 ? 367 B 1
+ATOM 3132 C CB . ARG Bxp A 140 ? 24.715 52.271 44.626 1 21.75 ? 367 B 1
+ATOM 3133 C CG . ARG Bxp A 140 ? 23.643 51.417 43.981 1 24.45 ? 367 B 1
+ATOM 3134 C CD . ARG Bxp A 140 ? 24.061 50.742 42.718 1 24.99 ? 367 B 1
+ATOM 3135 N NE . ARG Bxp A 140 ? 22.92 50.005 42.161 1 23.15 ? 367 B 1
+ATOM 3136 C CZ . ARG Bxp A 140 ? 22.618 48.746 42.421 1 16.01 ? 367 B 1
+ATOM 3137 N NH1 . ARG Bxp A 140 ? 23.339 48.032 43.234 1 21.55 ? 367 B 1
+ATOM 3138 N NH2 . ARG Bxp A 140 ? 21.54 48.222 41.922 1 17.34 ? 367 B 1
+ATOM 3139 N N . ASN Bxp A 141 ? 21.894 53.733 45.945 1 23.04 ? 368 B 1
+ATOM 3140 C CA . ASN Bxp A 141 ? 20.808 54.653 45.668 1 23.29 ? 368 B 1
+ATOM 3141 C C . ASN Bxp A 141 ? 20.272 55.403 46.886 1 23.94 ? 368 B 1
+ATOM 3142 O O . ASN Bxp A 141 ? 19.164 55.936 46.854 1 24.51 ? 368 B 1
+ATOM 3143 C CB . ASN Bxp A 141 ? 19.708 53.91 44.974 1 21.26 ? 368 B 1
+ATOM 3144 C CG . ASN Bxp A 141 ? 19.79 54.034 43.462 1 22.48 ? 368 B 1
+ATOM 3145 O OD1 . ASN Bxp A 141 ? 20.073 55.081 42.901 1 24.57 ? 368 B 1
+ATOM 3146 N ND2 . ASN Bxp A 141 ? 19.459 52.98 42.811 1 22.16 ? 368 B 1
+ATOM 3147 N N . CYS Bxp A 142 ? 21.059 55.395 47.961 1 23.85 ? 369 B 1
+ATOM 3148 C CA . CYS Bxp A 142 ? 20.694 56.001 49.261 1 22.7 ? 369 B 1
+ATOM 3149 C C . CYS Bxp A 142 ? 21.72 57.043 49.588 1 23.17 ? 369 B 1
+ATOM 3150 O O . CYS Bxp A 142 ? 22.898 56.945 49.169 1 23.92 ? 369 B 1
+ATOM 3151 C CB . CYS Bxp A 142 ? 20.59 54.941 50.405 1 19.62 ? 369 B 1
+ATOM 3152 S SG . CYS Bxp A 142 ? 19.293 53.771 50.155 1 19.92 ? 369 B 1
+ATOM 3153 N N . LEU Bxp A 143 ? 21.301 58.009 50.386 1 24.64 ? 370 B 1
+ATOM 3154 C CA . LEU Bxp A 143 ? 22.2 59.074 50.778 1 25.38 ? 370 B 1
+ATOM 3155 C C . LEU Bxp A 143 ? 22.27 59.249 52.258 1 25.39 ? 370 B 1
+ATOM 3156 O O . LEU Bxp A 143 ? 21.321 58.953 52.965 1 24.72 ? 370 B 1
+ATOM 3157 C CB . LEU Bxp A 143 ? 21.802 60.405 50.093 1 26.9 ? 370 B 1
+ATOM 3158 C CG . LEU Bxp A 143 ? 21.874 60.549 48.556 1 25.93 ? 370 B 1
+ATOM 3159 C CD1 . LEU Bxp A 143 ? 21.09 61.822 48.147 1 28.38 ? 370 B 1
+ATOM 3160 C CD2 . LEU Bxp A 143 ? 23.325 60.556 48.021 1 27.72 ? 370 B 1
+ATOM 3161 N N . VAL Bxp A 144 ? 23.403 59.802 52.711 1 27.4 ? 371 B 1
+ATOM 3162 C CA . VAL Bxp A 144 ? 23.689 59.946 54.126 1 28.71 ? 371 B 1
+ATOM 3163 C C . VAL Bxp A 144 ? 23.889 61.431 54.436 1 30.8 ? 371 B 1
+ATOM 3164 O O . VAL Bxp A 144 ? 24.716 62.086 53.796 1 30.8 ? 371 B 1
+ATOM 3165 C CB . VAL Bxp A 144 ? 24.968 59.115 54.571 1 28.04 ? 371 B 1
+ATOM 3166 C CG1 . VAL Bxp A 144 ? 25.159 59.135 56.11 1 25.36 ? 371 B 1
+ATOM 3167 C CG2 . VAL Bxp A 144 ? 24.867 57.708 54.093 1 28.1 ? 371 B 1
+ATOM 3168 N N . GLY Bxp A 145 ? 23.151 61.948 55.439 1 32.73 ? 372 B 1
+ATOM 3169 C CA . GLY Bxp A 145 ? 23.438 63.262 55.996 1 34.5 ? 372 B 1
+ATOM 3170 C C . GLY Bxp A 145 ? 23.94 63.15 57.41 1 37.77 ? 372 B 1
+ATOM 3171 O O . GLY Bxp A 145 ? 24.279 62.076 57.87 1 39.39 ? 372 B 1
+ATOM 3172 N N . GLU Bxp A 146 ? 24.013 64.278 58.104 1 40.47 ? 373 B 1
+ATOM 3173 C CA . GLU Bxp A 146 ? 24.527 64.377 59.465 1 41.61 ? 373 B 1
+ATOM 3174 C C . GLU Bxp A 146 ? 23.693 63.539 60.431 1 41.27 ? 373 B 1
+ATOM 3175 O O . GLU Bxp A 146 ? 22.505 63.333 60.219 1 41.3 ? 373 B 1
+ATOM 3176 C CB . GLU Bxp A 146 ? 24.598 65.845 59.923 1 42.5 ? 373 B 1
+ATOM 3177 C CG . GLU Bxp A 146 ? 25.994 66.481 59.87 1 45.45 ? 373 B 1
+ATOM 3178 C CD . GLU Bxp A 146 ? 26.13 67.358 58.665 1 54.87 ? 373 B 1
+ATOM 3179 O OE1 . GLU Bxp A 146 ? 25.059 67.647 58.05 1 58.01 ? 373 B 1
+ATOM 3180 O OE2 . GLU Bxp A 146 ? 27.285 67.748 58.305 1 56.53 ? 373 B 1
+ATOM 3181 N N . ASN Bxp A 147 ? 24.353 63.017 61.46 1 41.09 ? 374 B 1
+ATOM 3182 C CA . ASN Bxp A 147 ? 23.727 62.121 62.392 1 41.17 ? 374 B 1
+ATOM 3183 C C . ASN Bxp A 147 ? 23.179 60.827 61.846 1 39.57 ? 374 B 1
+ATOM 3184 O O . ASN Bxp A 147 ? 22.177 60.318 62.39 1 39.67 ? 374 B 1
+ATOM 3185 C CB . ASN Bxp A 147 ? 22.607 62.846 63.118 1 43.71 ? 374 B 1
+ATOM 3186 C CG . ASN Bxp A 147 ? 23.133 63.653 64.221 1 48.91 ? 374 B 1
+ATOM 3187 O OD1 . ASN Bxp A 147 ? 23.646 63.097 65.201 1 57.37 ? 374 B 1
+ATOM 3188 N ND2 . ASN Bxp A 147 ? 23.124 64.972 64.049 1 51.76 ? 374 B 1
+ATOM 3189 N N . HIS Bxp A 148 ? 23.808 60.293 60.791 1 36.77 ? 375 B 1
+ATOM 3190 C CA . HIS Bxp A 148 ? 23.386 59.007 60.237 1 34.15 ? 375 B 1
+ATOM 3191 C C . HIS Bxp A 148 ? 22.004 59.056 59.697 1 32.44 ? 375 B 1
+ATOM 3192 O O . HIS Bxp A 148 ? 21.315 58.027 59.649 1 32.49 ? 375 B 1
+ATOM 3193 C CB . HIS Bxp A 148 ? 23.548 57.893 61.283 1 34.95 ? 375 B 1
+ATOM 3194 C CG . HIS Bxp A 148 ? 24.91 57.903 61.905 1 33.98 ? 375 B 1
+ATOM 3195 N ND1 . HIS Bxp A 148 ? 25.15 58.412 63.173 1 31.79 ? 375 B 1
+ATOM 3196 C CD2 . HIS Bxp A 148 ? 26.118 57.632 61.362 1 29.96 ? 375 B 1
+ATOM 3197 C CE1 . HIS Bxp A 148 ? 26.449 58.39 63.404 1 35.05 ? 375 B 1
+ATOM 3198 N NE2 . HIS Bxp A 148 ? 27.061 57.958 62.31 1 34.52 ? 375 B 1
+ATOM 3199 N N . LEU Bxp A 149 ? 21.615 60.245 59.229 1 31.44 ? 376 B 1
+ATOM 3200 C CA . LEU Bxp A 149 ? 20.343 60.387 58.494 1 30.94 ? 376 B 1
+ATOM 3201 C C . LEU Bxp A 149 ? 20.532 59.812 57.108 1 30.14 ? 376 B 1
+ATOM 3202 O O . LEU Bxp A 149 ? 21.506 60.146 56.399 1 31.3 ? 376 B 1
+ATOM 3203 C CB . LEU Bxp A 149 ? 19.848 61.825 58.428 1 30.21 ? 376 B 1
+ATOM 3204 C CG . LEU Bxp A 149 ? 18.851 62.198 57.318 1 30.88 ? 376 B 1
+ATOM 3205 C CD1 . LEU Bxp A 149 ? 17.419 61.65 57.607 1 26.92 ? 376 B 1
+ATOM 3206 C CD2 . LEU Bxp A 149 ? 18.883 63.747 57.116 1 30.02 ? 376 B 1
+ATOM 3207 N N . VAL Bxp A 150 ? 19.594 58.964 56.739 1 28.27 ? 377 B 1
+ATOM 3208 C CA . VAL Bxp A 150 ? 19.657 58.237 55.512 1 27.87 ? 377 B 1
+ATOM 3209 C C . VAL Bxp A 150 ? 18.387 58.496 54.706 1 27.8 ? 377 B 1
+ATOM 3210 O O . VAL Bxp A 150 ? 17.239 58.355 55.188 1 26.79 ? 377 B 1
+ATOM 3211 C CB . VAL Bxp A 150 ? 19.835 56.657 55.757 1 28.31 ? 377 B 1
+ATOM 3212 C CG1 . VAL Bxp A 150 ? 19.763 55.853 54.394 1 26.71 ? 377 B 1
+ATOM 3213 C CG2 . VAL Bxp A 150 ? 21.158 56.39 56.458 1 25.42 ? 377 B 1
+ATOM 3214 N N . LYS Bxp A 151 ? 18.606 58.841 53.447 1 27.21 ? 378 B 1
+ATOM 3215 C CA . LYS Bxp A 151 ? 17.485 58.973 52.491 1 26.43 ? 378 B 1
+ATOM 3216 C C . LYS Bxp A 151 ? 17.615 58.033 51.294 1 26.35 ? 378 B 1
+ATOM 3217 O O . LYS Bxp A 151 ? 18.692 57.876 50.736 1 27.53 ? 378 B 1
+ATOM 3218 C CB . LYS Bxp A 151 ? 17.312 60.451 52.073 1 27 ? 378 B 1
+ATOM 3219 C CG . LYS Bxp A 151 ? 17.171 61.398 53.303 1 23.19 ? 378 B 1
+ATOM 3220 C CD . LYS Bxp A 151 ? 16.689 62.756 52.909 1 29.68 ? 378 B 1
+ATOM 3221 C CE . LYS Bxp A 151 ? 16.671 63.692 54.134 1 32.25 ? 378 B 1
+ATOM 3222 N NZ . LYS Bxp A 151 ? 15.951 64.984 53.909 1 33.52 ? 378 B 1
+ATOM 3223 N N . VAL Bxp A 152 ? 16.506 57.416 50.919 1 25.71 ? 379 B 1
+ATOM 3224 C CA . VAL Bxp A 152 ? 16.33 56.726 49.662 1 23.74 ? 379 B 1
+ATOM 3225 C C . VAL Bxp A 152 ? 16.184 57.743 48.534 1 26.22 ? 379 B 1
+ATOM 3226 O O . VAL Bxp A 152 ? 15.512 58.76 48.708 1 27.58 ? 379 B 1
+ATOM 3227 C CB . VAL Bxp A 152 ? 15.132 55.775 49.768 1 22.99 ? 379 B 1
+ATOM 3228 C CG1 . VAL Bxp A 152 ? 14.649 55.215 48.434 1 18.69 ? 379 B 1
+ATOM 3229 C CG2 . VAL Bxp A 152 ? 15.477 54.641 50.731 1 19 ? 379 B 1
+ATOM 3230 N N . ALA Bxp A 153 ? 16.848 57.455 47.39 1 26.56 ? 380 B 1
+ATOM 3231 C CA . ALA Bxp A 153 ? 16.87 58.262 46.164 1 25.34 ? 380 B 1
+ATOM 3232 C C . ALA Bxp A 153 ? 16.808 57.271 45.022 1 25.59 ? 380 B 1
+ATOM 3233 O O . ALA Bxp A 153 ? 16.715 56.081 45.265 1 24.77 ? 380 B 1
+ATOM 3234 C CB . ALA Bxp A 153 ? 18.132 59.089 46.069 1 23.76 ? 380 B 1
+ATOM 3235 N N . ASP Bxp A 154 ? 16.818 57.772 43.787 1 26.22 ? 381 B 1
+ATOM 3236 C CA . ASP Bxp A 154 ? 16.888 56.922 42.584 1 27.73 ? 381 B 1
+ATOM 3237 C C . ASP Bxp A 154 ? 17.708 57.721 41.604 1 27.99 ? 381 B 1
+ATOM 3238 O O . ASP Bxp A 154 ? 17.212 58.73 41.018 1 27.14 ? 381 B 1
+ATOM 3239 C CB . ASP Bxp A 154 ? 15.52 56.62 41.941 1 27.51 ? 381 B 1
+ATOM 3240 C CG . ASP Bxp A 154 ? 15.63 55.631 40.804 1 31.37 ? 381 B 1
+ATOM 3241 O OD1 . ASP Bxp A 154 ? 16.754 55.332 40.331 1 35.22 ? 381 B 1
+ATOM 3242 O OD2 . ASP Bxp A 154 ? 14.601 55.095 40.376 1 38.1 ? 381 B 1
+ATOM 3243 N N . PHE Bxp A 155 ? 18.964 57.294 41.435 1 28.28 ? 382 B 1
+ATOM 3244 C CA . PHE Bxp A 155 ? 19.89 58.074 40.595 1 28.95 ? 382 B 1
+ATOM 3245 C C . PHE Bxp A 155 ? 19.859 57.712 39.087 1 29.55 ? 382 B 1
+ATOM 3246 O O . PHE Bxp A 155 ? 20.558 58.316 38.318 1 29.04 ? 382 B 1
+ATOM 3247 C CB . PHE Bxp A 155 ? 21.327 58.002 41.139 1 27.28 ? 382 B 1
+ATOM 3248 C CG . PHE Bxp A 155 ? 21.461 58.477 42.526 1 28.5 ? 382 B 1
+ATOM 3249 C CD1 . PHE Bxp A 155 ? 22.205 57.74 43.459 1 26.67 ? 382 B 1
+ATOM 3250 C CD2 . PHE Bxp A 155 ? 20.792 59.659 42.947 1 28.28 ? 382 B 1
+ATOM 3251 C CE1 . PHE Bxp A 155 ? 22.342 58.187 44.749 1 25.45 ? 382 B 1
+ATOM 3252 C CE2 . PHE Bxp A 155 ? 20.9 60.083 44.236 1 26.14 ? 382 B 1
+ATOM 3253 C CZ . PHE Bxp A 155 ? 21.682 59.344 45.142 1 26.29 ? 382 B 1
+ATOM 3254 N N . GLY Bxp A 156 ? 19.098 56.71 38.688 1 32.01 ? 383 B 1
+ATOM 3255 C CA . GLY Bxp A 156 ? 19.014 56.342 37.269 1 34.78 ? 383 B 1
+ATOM 3256 C C . GLY Bxp A 156 ? 20.36 55.778 36.866 1 36.16 ? 383 B 1
+ATOM 3257 O O . GLY Bxp A 156 ? 20.946 56.177 35.838 1 37.6 ? 383 B 1
+ATOM 3258 N N . LEU Bxp A 157 ? 20.869 54.873 37.697 1 36.65 ? 384 B 1
+ATOM 3259 C CA . LEU Bxp A 157 ? 22.258 54.433 37.59 1 37.56 ? 384 B 1
+ATOM 3260 C C . LEU Bxp A 157 ? 22.476 53.407 36.507 1 39.26 ? 384 B 1
+ATOM 3261 O O . LEU Bxp A 157 ? 23.591 53.292 36.027 1 38.25 ? 384 B 1
+ATOM 3262 C CB . LEU Bxp A 157 ? 22.763 53.87 38.924 1 36.42 ? 384 B 1
+ATOM 3263 C CG . LEU Bxp A 157 ? 23.028 54.917 40.029 1 35.24 ? 384 B 1
+ATOM 3264 C CD1 . LEU Bxp A 157 ? 23.447 54.265 41.302 1 27.2 ? 384 B 1
+ATOM 3265 C CD2 . LEU Bxp A 157 ? 24.047 56.043 39.564 1 32.71 ? 384 B 1
+ATOM 3266 N N . SER Bxp A 158 ? 21.413 52.688 36.129 1 41.4 ? 385 B 1
+ATOM 3267 C CA . SER Bxp A 158 ? 21.516 51.514 35.236 1 44.73 ? 385 B 1
+ATOM 3268 C C . SER Bxp A 158 ? 22.323 51.747 33.934 1 47.19 ? 385 B 1
+ATOM 3269 O O . SER Bxp A 158 ? 23.086 50.891 33.488 1 48.35 ? 385 B 1
+ATOM 3270 C CB . SER Bxp A 158 ? 20.116 50.947 34.907 1 43.56 ? 385 B 1
+ATOM 3271 O OG . SER Bxp A 158 ? 19.353 51.914 34.201 1 43.24 ? 385 B 1
+ATOM 3272 N N . ARG Bxp A 159 ? 22.162 52.911 33.351 1 50.47 ? 386 B 1
+ATOM 3273 C CA . ARG Bxp A 159 ? 22.867 53.28 32.125 1 54.6 ? 386 B 1
+ATOM 3274 C C . ARG Bxp A 159 ? 24.3 53.833 32.366 1 56.67 ? 386 B 1
+ATOM 3275 O O . ARG Bxp A 159 ? 25.202 53.572 31.563 1 58.19 ? 386 B 1
+ATOM 3276 C CB . ARG Bxp A 159 ? 22.01 54.301 31.338 1 54.55 ? 386 B 1
+ATOM 3277 C CG . ARG Bxp A 159 ? 21.09 55.179 32.234 1 54.38 ? 386 B 1
+ATOM 3278 N N . LEU Bxp A 160 ? 24.484 54.592 33.453 1 58.27 ? 387 B 1
+ATOM 3279 C CA . LEU Bxp A 160 ? 25.749 55.237 33.823 1 60.23 ? 387 B 1
+ATOM 3280 C C . LEU Bxp A 160 ? 26.83 54.297 34.399 1 61.92 ? 387 B 1
+ATOM 3281 O O . LEU Bxp A 160 ? 28.02 54.392 34.01 1 61.97 ? 387 B 1
+ATOM 3282 C CB . LEU Bxp A 160 ? 25.506 56.365 34.847 1 59.86 ? 387 B 1
+ATOM 3283 C CG . LEU Bxp A 160 ? 24.435 57.411 34.518 1 60.82 ? 387 B 1
+ATOM 3284 C CD1 . LEU Bxp A 160 ? 24.002 58.165 35.776 1 62.34 ? 387 B 1
+ATOM 3285 C CD2 . LEU Bxp A 160 ? 24.855 58.372 33.4 1 61.36 ? 387 B 1
+ATOM 3286 N N . MET Bxp A 161 ? 26.425 53.428 35.345 1 62.48 ? 388 B 1
+ATOM 3287 C CA . MET Bxp A 161 ? 27.384 52.76 36.223 1 62.88 ? 388 B 1
+ATOM 3288 C C . MET Bxp A 161 ? 28.408 51.978 35.39 1 63.11 ? 388 B 1
+ATOM 3289 O O . MET Bxp A 161 ? 28.123 51.556 34.259 1 63.13 ? 388 B 1
+ATOM 3290 C CB . MET Bxp A 161 ? 26.684 51.939 37.324 1 62.45 ? 388 B 1
+ATOM 3291 C CG . MET Bxp A 161 ? 27.612 51.526 38.485 1 64.02 ? 388 B 1
+ATOM 3292 S SD . MET Bxp A 161 ? 26.854 51.297 40.129 1 64.2 ? 388 B 1
+ATOM 3293 C CE . MET Bxp A 161 ? 26.781 52.972 40.791 1 64.24 ? 388 B 1
+ATOM 3294 N N . THR Bxp A 162 ? 29.601 51.811 35.956 1 63.41 ? 389 B 1
+ATOM 3295 C CA . THR Bxp A 162 ? 30.821 51.496 35.183 1 63.24 ? 389 B 1
+ATOM 3296 C C . THR Bxp A 162 ? 31.126 50.008 34.821 1 62.07 ? 389 B 1
+ATOM 3297 O O . THR Bxp A 162 ? 31.888 49.738 33.853 1 62.07 ? 389 B 1
+ATOM 3298 C CB . THR Bxp A 162 ? 32.072 52.151 35.865 1 63.49 ? 389 B 1
+ATOM 3299 O OG1 . THR Bxp A 162 ? 32.015 51.934 37.284 1 64.95 ? 389 B 1
+ATOM 3300 C CG2 . THR Bxp A 162 ? 32.131 53.68 35.603 1 64.25 ? 389 B 1
+ATOM 3301 N N . GLY Bxp A 163 ? 30.547 49.073 35.586 1 59.96 ? 390 B 1
+ATOM 3302 C CA . GLY Bxp A 163 ? 30.976 47.665 35.577 1 57.33 ? 390 B 1
+ATOM 3303 C C . GLY Bxp A 163 ? 29.837 46.682 35.448 1 55.59 ? 390 B 1
+ATOM 3304 O O . GLY Bxp A 163 ? 28.91 46.938 34.692 1 55.22 ? 390 B 1
+ATOM 3305 N N . ASP Bxp A 164 ? 29.908 45.575 36.198 1 53.78 ? 391 B 1
+ATOM 3306 C CA . ASP Bxp A 164 ? 28.891 44.496 36.165 1 52.05 ? 391 B 1
+ATOM 3307 C C . ASP Bxp A 164 ? 27.84 44.547 37.321 1 50.56 ? 391 B 1
+ATOM 3308 O O . ASP Bxp A 164 ? 27.151 43.554 37.6 1 49.89 ? 391 B 1
+ATOM 3309 C CB . ASP Bxp A 164 ? 29.556 43.103 36.104 1 52.35 ? 391 B 1
+ATOM 3310 N N . THR Bxp A 165 ? 27.717 45.708 37.984 1 48.58 ? 392 B 1
+ATOM 3311 C CA . THR Bxp A 165 ? 26.568 46 38.856 1 44.95 ? 392 B 1
+ATOM 3312 C C . THR Bxp A 165 ? 25.293 45.859 38.052 1 43.52 ? 392 B 1
+ATOM 3313 O O . THR Bxp A 165 ? 24.462 45.035 38.384 1 43.16 ? 392 B 1
+ATOM 3314 C CB . THR Bxp A 165 ? 26.698 47.367 39.497 1 44.53 ? 392 B 1
+ATOM 3315 O OG1 . THR Bxp A 165 ? 27.785 47.295 40.411 1 45.33 ? 392 B 1
+ATOM 3316 C CG2 . THR Bxp A 165 ? 25.446 47.756 40.272 1 43.52 ? 392 B 1
+ATOM 3317 N N . TYR Bxp A 166 ? 25.171 46.627 36.977 1 42.36 ? 393 B 1
+ATOM 3318 C CA . TYR Bxp A 166 ? 24.08 46.488 36.021 1 41.92 ? 393 B 1
+ATOM 3319 C C . TYR Bxp A 166 ? 24.507 45.672 34.777 1 43.87 ? 393 B 1
+ATOM 3320 O O . TYR Bxp A 166 ? 25.522 45.939 34.143 1 45.07 ? 393 B 1
+ATOM 3321 C CB . TYR Bxp A 166 ? 23.565 47.855 35.597 1 38.49 ? 393 B 1
+ATOM 3322 C CG . TYR Bxp A 166 ? 23.023 48.651 36.728 1 36.44 ? 393 B 1
+ATOM 3323 C CD1 . TYR Bxp A 166 ? 23.879 49.418 37.548 1 32.61 ? 393 B 1
+ATOM 3324 C CD2 . TYR Bxp A 166 ? 21.644 48.614 37.025 1 32.89 ? 393 B 1
+ATOM 3325 C CE1 . TYR Bxp A 166 ? 23.379 50.127 38.629 1 30.29 ? 393 B 1
+ATOM 3326 C CE2 . TYR Bxp A 166 ? 21.152 49.314 38.053 1 31.2 ? 393 B 1
+ATOM 3327 C CZ . TYR Bxp A 166 ? 22.014 50.06 38.871 1 32.55 ? 393 B 1
+ATOM 3328 O OH . TYR Bxp A 166 ? 21.468 50.755 39.895 1 34.27 ? 393 B 1
+ATOM 3329 N N . THR Bxp A 167 ? 23.68 44.713 34.427 1 45.97 ? 394 B 1
+ATOM 3330 C CA . THR Bxp A 167 ? 23.915 43.78 33.339 1 48.29 ? 394 B 1
+ATOM 3331 C C . THR Bxp A 167 ? 22.771 43.904 32.327 1 49.14 ? 394 B 1
+ATOM 3332 O O . THR Bxp A 167 ? 21.633 44.211 32.694 1 48.33 ? 394 B 1
+ATOM 3333 C CB . THR Bxp A 167 ? 23.958 42.338 33.911 1 47.8 ? 394 B 1
+ATOM 3334 O OG1 . THR Bxp A 167 ? 25.262 42.073 34.421 1 49.73 ? 394 B 1
+ATOM 3335 C CG2 . THR Bxp A 167 ? 23.611 41.302 32.855 1 49.62 ? 394 B 1
+ATOM 3336 N N . ALA Bxp A 168 ? 23.089 43.674 31.054 1 50.91 ? 395 B 1
+ATOM 3337 C CA . ALA Bxp A 168 ? 22.105 43.779 29.982 1 52.92 ? 395 B 1
+ATOM 3338 C C . ALA Bxp A 168 ? 20.955 42.763 30.104 1 54.43 ? 395 B 1
+ATOM 3339 O O . ALA Bxp A 168 ? 21.154 41.582 30.397 1 54.14 ? 395 B 1
+ATOM 3340 C CB . ALA Bxp A 168 ? 22.786 43.694 28.595 1 52.18 ? 395 B 1
+ATOM 3341 N N . HIS Bxp A 169 ? 19.743 43.28 29.949 1 56.7 ? 396 B 1
+ATOM 3342 C CA . HIS Bxp A 169 ? 18.586 42.47 29.578 1 59.16 ? 396 B 1
+ATOM 3343 C C . HIS Bxp A 169 ? 17.666 43.282 28.628 1 60.13 ? 396 B 1
+ATOM 3344 O O . HIS Bxp A 169 ? 16.987 44.273 29.044 1 59.51 ? 396 B 1
+ATOM 3345 C CB . HIS Bxp A 169 ? 17.804 41.919 30.765 1 58.66 ? 396 B 1
+ATOM 3346 C CG . HIS Bxp A 169 ? 16.549 41.202 30.364 1 63 ? 396 B 1
+ATOM 3347 N ND1 . HIS Bxp A 169 ? 15.399 41.864 29.978 1 66.14 ? 396 B 1
+ATOM 3348 C CD2 . HIS Bxp A 169 ? 16.267 39.878 30.268 1 64.95 ? 396 B 1
+ATOM 3349 C CE1 . HIS Bxp A 169 ? 14.459 40.98 29.69 1 65.45 ? 396 B 1
+ATOM 3350 N NE2 . HIS Bxp A 169 ? 14.959 39.769 29.859 1 64.14 ? 396 B 1
+ATOM 3351 N N . ALA Bxp A 170 ? 17.691 42.856 27.354 1 60.64 ? 397 B 1
+ATOM 3352 C CA . ALA Bxp A 170 ? 16.78 43.344 26.347 1 61.03 ? 397 B 1
+ATOM 3353 C C . ALA Bxp A 170 ? 16.618 44.867 26.428 1 61.28 ? 397 B 1
+ATOM 3354 O O . ALA Bxp A 170 ? 15.548 45.38 26.78 1 62.37 ? 397 B 1
+ATOM 3355 C CB . ALA Bxp A 170 ? 15.447 42.648 26.503 1 60.79 ? 397 B 1
+ATOM 3356 N N . GLY Bxp A 171 ? 17.695 45.59 26.124 1 61.5 ? 398 B 1
+ATOM 3357 C CA . GLY Bxp A 171 ? 17.63 47.061 26.02 1 60.65 ? 398 B 1
+ATOM 3358 C C . GLY Bxp A 171 ? 17.637 47.751 27.365 1 60.06 ? 398 B 1
+ATOM 3359 O O . GLY Bxp A 171 ? 18.014 48.939 27.448 1 60.96 ? 398 B 1
+ATOM 3360 N N . ALA Bxp A 172 ? 17.214 47.003 28.401 1 58.59 ? 399 B 1
+ATOM 3361 C CA . ALA Bxp A 172 ? 17.272 47.417 29.833 1 56.36 ? 399 B 1
+ATOM 3362 C C . ALA Bxp A 172 ? 18.456 46.807 30.556 1 53.97 ? 399 B 1
+ATOM 3363 O O . ALA Bxp A 172 ? 18.894 45.706 30.243 1 53.61 ? 399 B 1
+ATOM 3364 C CB . ALA Bxp A 172 ? 15.959 47.081 30.587 1 56 ? 399 B 1
+ATOM 3365 N N . LYS Bxp A 173 ? 18.97 47.538 31.532 1 51.54 ? 400 B 1
+ATOM 3366 C CA . LYS Bxp A 173 ? 20.07 47.017 32.324 1 49.75 ? 400 B 1
+ATOM 3367 C C . LYS Bxp A 173 ? 19.566 46.711 33.746 1 47.36 ? 400 B 1
+ATOM 3368 O O . LYS Bxp A 173 ? 18.932 47.542 34.352 1 47.15 ? 400 B 1
+ATOM 3369 C CB . LYS Bxp A 173 ? 21.289 47.974 32.274 1 49.6 ? 400 B 1
+ATOM 3370 C CG . LYS Bxp A 173 ? 21.9 48.163 30.854 1 50.49 ? 400 B 1
+ATOM 3371 C CD . LYS Bxp A 173 ? 23.374 47.737 30.8 1 49.57 ? 400 B 1
+ATOM 3372 C CE . LYS Bxp A 173 ? 24.361 48.816 31.274 1 51.35 ? 400 B 1
+ATOM 3373 N NZ . LYS Bxp A 173 ? 25.708 48.297 31.832 1 53.58 ? 400 B 1
+ATOM 3374 N N . PHE Bxp A 174 ? 19.806 45.5 34.237 1 45.26 ? 401 B 1
+ATOM 3375 C CA . PHE Bxp A 174 ? 19.36 45.109 35.564 1 44.12 ? 401 B 1
+ATOM 3376 C C . PHE Bxp A 174 ? 20.486 44.801 36.523 1 41.17 ? 401 B 1
+ATOM 3377 O O . PHE Bxp A 174 ? 21.5 44.304 36.088 1 40.14 ? 401 B 1
+ATOM 3378 C CB . PHE Bxp A 174 ? 18.39 43.943 35.478 1 46.58 ? 401 B 1
+ATOM 3379 C CG . PHE Bxp A 174 ? 17.076 44.325 34.855 1 52.88 ? 401 B 1
+ATOM 3380 C CD1 . PHE Bxp A 174 ? 16.492 43.534 33.887 1 56.56 ? 401 B 1
+ATOM 3381 C CD2 . PHE Bxp A 174 ? 16.43 45.506 35.243 1 55.81 ? 401 B 1
+ATOM 3382 C CE1 . PHE Bxp A 174 ? 15.273 43.909 33.319 1 60.85 ? 401 B 1
+ATOM 3383 C CE2 . PHE Bxp A 174 ? 15.221 45.9 34.664 1 58.97 ? 401 B 1
+ATOM 3384 C CZ . PHE Bxp A 174 ? 14.646 45.11 33.701 1 57.41 ? 401 B 1
+ATOM 3385 N N . PRO Bxp A 175 ? 20.309 45.12 37.837 1 38.87 ? 402 B 1
+ATOM 3386 C CA . PRO Bxp A 175 ? 21.314 44.728 38.849 1 36.77 ? 402 B 1
+ATOM 3387 C C . PRO Bxp A 175 ? 20.919 43.365 39.32 1 35.14 ? 402 B 1
+ATOM 3388 O O . PRO Bxp A 175 ? 20.054 43.224 40.214 1 35.2 ? 402 B 1
+ATOM 3389 C CB . PRO Bxp A 175 ? 21.156 45.783 39.961 1 36.58 ? 402 B 1
+ATOM 3390 C CG . PRO Bxp A 175 ? 19.698 46.334 39.774 1 37.07 ? 402 B 1
+ATOM 3391 C CD . PRO Bxp A 175 ? 19.172 45.854 38.445 1 37.48 ? 402 B 1
+ATOM 3392 N N . ILE Bxp A 176 ? 21.472 42.362 38.641 1 33.24 ? 403 B 1
+ATOM 3393 C CA . ILE Bxp A 176 ? 21.108 40.929 38.881 1 31.32 ? 403 B 1
+ATOM 3394 C C . ILE Bxp A 176 ? 21.071 40.558 40.347 1 31.22 ? 403 B 1
+ATOM 3395 O O . ILE Bxp A 176 ? 20.159 39.843 40.805 1 31.55 ? 403 B 1
+ATOM 3396 C CB . ILE Bxp A 176 ? 21.966 39.989 38.044 1 29.36 ? 403 B 1
+ATOM 3397 C CG1 . ILE Bxp A 176 ? 21.483 40.079 36.568 1 32.37 ? 403 B 1
+ATOM 3398 C CG2 . ILE Bxp A 176 ? 21.928 38.594 38.565 1 27.64 ? 403 B 1
+ATOM 3399 C CD1 . ILE Bxp A 176 ? 22.413 39.457 35.57 1 36.98 ? 403 B 1
+ATOM 3400 N N . LYS Bxp A 177 ? 22.059 41.042 41.095 1 31.01 ? 404 B 1
+ATOM 3401 C CA . LYS Bxp A 177 ? 22.185 40.603 42.48 1 30.17 ? 404 B 1
+ATOM 3402 C C . LYS Bxp A 177 ? 21.194 41.247 43.46 1 28.72 ? 404 B 1
+ATOM 3403 O O . LYS Bxp A 177 ? 21.152 40.865 44.599 1 29.25 ? 404 B 1
+ATOM 3404 C CB . LYS Bxp A 177 ? 23.625 40.732 42.913 1 30.61 ? 404 B 1
+ATOM 3405 C CG . LYS Bxp A 177 ? 24.464 39.615 42.306 1 33.26 ? 404 B 1
+ATOM 3406 C CD . LYS Bxp A 177 ? 25.964 39.772 42.543 1 34.59 ? 404 B 1
+ATOM 3407 C CE . LYS Bxp A 177 ? 26.663 38.511 41.999 1 38.2 ? 404 B 1
+ATOM 3408 N NZ . LYS Bxp A 177 ? 28.079 38.314 42.47 1 39.91 ? 404 B 1
+ATOM 3409 N N . TRP Bxp A 178 ? 20.413 42.216 42.985 1 27.31 ? 405 B 1
+ATOM 3410 C CA . TRP Bxp A 178 ? 19.406 42.932 43.762 1 26.6 ? 405 B 1
+ATOM 3411 C C . TRP Bxp A 178 ? 17.979 42.654 43.286 1 26.55 ? 405 B 1
+ATOM 3412 O O . TRP Bxp A 178 ? 17.07 43.153 43.902 1 27.71 ? 405 B 1
+ATOM 3413 C CB . TRP Bxp A 178 ? 19.637 44.463 43.721 1 24.5 ? 405 B 1
+ATOM 3414 C CG . TRP Bxp A 178 ? 20.76 44.954 44.608 1 24.45 ? 405 B 1
+ATOM 3415 C CD1 . TRP Bxp A 178 ? 20.656 45.535 45.852 1 23.95 ? 405 B 1
+ATOM 3416 C CD2 . TRP Bxp A 178 ? 22.159 44.955 44.288 1 24.17 ? 405 B 1
+ATOM 3417 N NE1 . TRP Bxp A 178 ? 21.897 45.917 46.31 1 20.89 ? 405 B 1
+ATOM 3418 C CE2 . TRP Bxp A 178 ? 22.839 45.554 45.375 1 23.52 ? 405 B 1
+ATOM 3419 C CE3 . TRP Bxp A 178 ? 22.913 44.513 43.164 1 24.15 ? 405 B 1
+ATOM 3420 C CZ2 . TRP Bxp A 178 ? 24.271 45.652 45.407 1 23.86 ? 405 B 1
+ATOM 3421 C CZ3 . TRP Bxp A 178 ? 24.294 44.617 43.2 1 21.16 ? 405 B 1
+ATOM 3422 C CH2 . TRP Bxp A 178 ? 24.948 45.19 44.295 1 23.17 ? 405 B 1
+ATOM 3423 N N . THR Bxp A 179 ? 17.847 41.874 42.203 1 26.45 ? 406 B 1
+ATOM 3424 C CA . THR Bxp A 179 ? 16.64 41.574 41.42 1 26.85 ? 406 B 1
+ATOM 3425 C C . THR Bxp A 179 ? 15.955 40.259 41.768 1 28.16 ? 406 B 1
+ATOM 3426 O O . THR Bxp A 179 ? 16.588 39.2 41.781 1 28.75 ? 406 B 1
+ATOM 3427 C CB . THR Bxp A 179 ? 16.925 41.536 39.918 1 26.36 ? 406 B 1
+ATOM 3428 O OG1 . THR Bxp A 179 ? 17.578 42.752 39.553 1 29.21 ? 406 B 1
+ATOM 3429 C CG2 . THR Bxp A 179 ? 15.657 41.402 39.083 1 24.4 ? 406 B 1
+ATOM 3430 N N . ALA Bxp A 180 ? 14.649 40.348 42.018 1 27.3 ? 407 B 1
+ATOM 3431 C CA . ALA Bxp A 180 ? 13.901 39.253 42.556 1 27.93 ? 407 B 1
+ATOM 3432 C C . ALA Bxp A 180 ? 13.753 38.214 41.46 1 28.69 ? 407 B 1
+ATOM 3433 O O . ALA Bxp A 180 ? 13.819 38.541 40.294 1 29.83 ? 407 B 1
+ATOM 3434 C CB . ALA Bxp A 180 ? 12.545 39.752 43.114 1 26.07 ? 407 B 1
+ATOM 3435 N N . PRO Bxp A 181 ? 13.578 36.961 41.825 1 29.67 ? 408 B 1
+ATOM 3436 C CA . PRO Bxp A 181 ? 13.578 35.956 40.806 1 31.38 ? 408 B 1
+ATOM 3437 C C . PRO Bxp A 181 ? 12.501 36.193 39.765 1 33.35 ? 408 B 1
+ATOM 3438 O O . PRO Bxp A 181 ? 12.79 36.017 38.545 1 34.79 ? 408 B 1
+ATOM 3439 C CB . PRO Bxp A 181 ? 13.281 34.691 41.563 1 32.27 ? 408 B 1
+ATOM 3440 C CG . PRO Bxp A 181 ? 13.625 34.985 43.013 1 31.09 ? 408 B 1
+ATOM 3441 C CD . PRO Bxp A 181 ? 13.398 36.421 43.186 1 30.98 ? 408 B 1
+ATOM 3442 N N . GLU Bxp A 182 ? 11.3 36.635 40.202 1 33.27 ? 409 B 1
+ATOM 3443 C CA . GLU Bxp A 182 ? 10.126 36.812 39.286 1 32.41 ? 409 B 1
+ATOM 3444 C C . GLU Bxp A 182 ? 10.358 37.985 38.357 1 32.15 ? 409 B 1
+ATOM 3445 O O . GLU Bxp A 182 ? 9.822 38.034 37.272 1 32.97 ? 409 B 1
+ATOM 3446 C CB . GLU Bxp A 182 ? 8.807 36.987 40.044 1 31.36 ? 409 B 1
+ATOM 3447 C CG . GLU Bxp A 182 ? 8.64 38.37 40.789 1 32.27 ? 409 B 1
+ATOM 3448 C CD . GLU Bxp A 182 ? 9.357 38.429 42.149 1 30.92 ? 409 B 1
+ATOM 3449 O OE1 . GLU Bxp A 182 ? 9.973 37.416 42.589 1 32.63 ? 409 B 1
+ATOM 3450 O OE2 . GLU Bxp A 182 ? 9.282 39.479 42.814 1 31.52 ? 409 B 1
+ATOM 3451 N N . SER Bxp A 183 ? 11.171 38.934 38.793 1 33.37 ? 410 B 1
+ATOM 3452 C CA . SER Bxp A 183 ? 11.595 40.053 37.951 1 33.44 ? 410 B 1
+ATOM 3453 C C . SER Bxp A 183 ? 12.616 39.571 36.93 1 34.85 ? 410 B 1
+ATOM 3454 O O . SER Bxp A 183 ? 12.618 40.049 35.823 1 35.51 ? 410 B 1
+ATOM 3455 C CB . SER Bxp A 183 ? 12.2 41.163 38.765 1 32.54 ? 410 B 1
+ATOM 3456 O OG . SER Bxp A 183 ? 11.431 41.493 39.907 1 33.06 ? 410 B 1
+ATOM 3457 N N . LEU Bxp A 184 ? 13.478 38.624 37.304 1 36.41 ? 411 B 1
+ATOM 3458 C CA . LEU Bxp A 184 ? 14.473 38.083 36.4 1 37.3 ? 411 B 1
+ATOM 3459 C C . LEU Bxp A 184 ? 13.764 37.165 35.433 1 39.24 ? 411 B 1
+ATOM 3460 O O . LEU Bxp A 184 ? 14.089 37.175 34.255 1 38.71 ? 411 B 1
+ATOM 3461 C CB . LEU Bxp A 184 ? 15.552 37.271 37.155 1 36.14 ? 411 B 1
+ATOM 3462 C CG . LEU Bxp A 184 ? 16.587 38.098 37.951 1 36.11 ? 411 B 1
+ATOM 3463 C CD1 . LEU Bxp A 184 ? 17.369 37.208 38.932 1 33.64 ? 411 B 1
+ATOM 3464 C CD2 . LEU Bxp A 184 ? 17.512 38.953 37.066 1 30.38 ? 411 B 1
+ATOM 3465 N N . ALA Bxp A 185 ? 12.839 36.343 35.951 1 40.06 ? 412 B 1
+ATOM 3466 C CA . ALA Bxp A 185 ? 12.204 35.328 35.131 1 42.27 ? 412 B 1
+ATOM 3467 C C . ALA Bxp A 185 ? 11.095 35.881 34.194 1 44.26 ? 412 B 1
+ATOM 3468 O O . ALA Bxp A 185 ? 11.091 35.559 32.996 1 45.57 ? 412 B 1
+ATOM 3469 C CB . ALA Bxp A 185 ? 11.719 34.122 35.988 1 41.97 ? 412 B 1
+ATOM 3470 N N . TYR Bxp A 186 ? 10.221 36.755 34.72 1 45.3 ? 413 B 1
+ATOM 3471 C CA . TYR Bxp A 186 ? 9.01 37.196 34.035 1 45.64 ? 413 B 1
+ATOM 3472 C C . TYR Bxp A 186 ? 8.945 38.677 33.826 1 45.34 ? 413 B 1
+ATOM 3473 O O . TYR Bxp A 186 ? 7.949 39.164 33.31 1 44.7 ? 413 B 1
+ATOM 3474 C CB . TYR Bxp A 186 ? 7.782 36.784 34.843 1 47.11 ? 413 B 1
+ATOM 3475 C CG . TYR Bxp A 186 ? 7.837 35.354 35.277 1 49.25 ? 413 B 1
+ATOM 3476 C CD1 . TYR Bxp A 186 ? 7.747 35.021 36.62 1 51.09 ? 413 B 1
+ATOM 3477 C CD2 . TYR Bxp A 186 ? 7.993 34.321 34.34 1 51.58 ? 413 B 1
+ATOM 3478 C CE1 . TYR Bxp A 186 ? 7.837 33.678 37.047 1 51.21 ? 413 B 1
+ATOM 3479 C CE2 . TYR Bxp A 186 ? 8.057 32.973 34.745 1 53.93 ? 413 B 1
+ATOM 3480 C CZ . TYR Bxp A 186 ? 7.994 32.67 36.11 1 52.09 ? 413 B 1
+ATOM 3481 O OH . TYR Bxp A 186 ? 8.084 31.363 36.537 1 50.71 ? 413 B 1
+ATOM 3482 N N . ASN Bxp A 187 ? 9.999 39.401 34.221 1 44.9 ? 414 B 1
+ATOM 3483 C CA . ASN Bxp A 187 ? 10.017 40.881 34.189 1 43.82 ? 414 B 1
+ATOM 3484 C C . ASN Bxp A 187 ? 8.902 41.558 35.032 1 42.5 ? 414 B 1
+ATOM 3485 O O . ASN Bxp A 187 ? 8.494 42.697 34.76 1 42.02 ? 414 B 1
+ATOM 3486 C CB . ASN Bxp A 187 ? 10.069 41.398 32.733 1 44.93 ? 414 B 1
+ATOM 3487 C CG . ASN Bxp A 187 ? 11.18 40.674 31.87 1 48.76 ? 414 B 1
+ATOM 3488 O OD1 . ASN Bxp A 187 ? 12.383 40.631 32.241 1 49.3 ? 414 B 1
+ATOM 3489 N ND2 . ASN Bxp A 187 ? 10.757 40.091 30.728 1 48.28 ? 414 B 1
+ATOM 3490 N N . LYS Bxp A 188 ? 8.447 40.854 36.072 1 41.05 ? 415 B 1
+ATOM 3491 C CA . LYS Bxp A 188 ? 7.403 41.352 36.992 1 39.94 ? 415 B 1
+ATOM 3492 C C . LYS Bxp A 188 ? 8.004 42.098 38.163 1 39.11 ? 415 B 1
+ATOM 3493 O O . LYS Bxp A 188 ? 8.637 41.508 39.029 1 38.3 ? 415 B 1
+ATOM 3494 C CB . LYS Bxp A 188 ? 6.486 40.241 37.516 1 40.63 ? 415 B 1
+ATOM 3495 N N . PHE Bxp A 189 ? 7.818 43.414 38.146 1 37.75 ? 416 B 1
+ATOM 3496 C CA . PHE Bxp A 189 ? 8.198 44.255 39.226 1 36.26 ? 416 B 1
+ATOM 3497 C C . PHE Bxp A 189 ? 6.97 44.606 40.112 1 35.9 ? 416 B 1
+ATOM 3498 O O . PHE Bxp A 189 ? 5.828 44.575 39.646 1 35.74 ? 416 B 1
+ATOM 3499 C CB . PHE Bxp A 189 ? 8.894 45.454 38.619 1 36.9 ? 416 B 1
+ATOM 3500 C CG . PHE Bxp A 189 ? 10.251 45.122 38.037 1 37.25 ? 416 B 1
+ATOM 3501 C CD1 . PHE Bxp A 189 ? 10.366 44.594 36.738 1 39.38 ? 416 B 1
+ATOM 3502 C CD2 . PHE Bxp A 189 ? 11.41 45.318 38.79 1 36.56 ? 416 B 1
+ATOM 3503 C CE1 . PHE Bxp A 189 ? 11.607 44.281 36.188 1 37.41 ? 416 B 1
+ATOM 3504 C CE2 . PHE Bxp A 189 ? 12.691 45.021 38.263 1 37.18 ? 416 B 1
+ATOM 3505 C CZ . PHE Bxp A 189 ? 12.791 44.477 36.97 1 38.81 ? 416 B 1
+ATOM 3506 N N . SER Bxp A 190 ? 7.197 44.865 41.403 1 34.09 ? 417 B 1
+ATOM 3507 C CA . SER Bxp A 190 ? 6.118 45.148 42.359 1 32.46 ? 417 B 1
+ATOM 3508 C C . SER Bxp A 190 ? 6.83 45.692 43.597 1 32.29 ? 417 B 1
+ATOM 3509 O O . SER Bxp A 190 ? 8.045 45.592 43.675 1 33.21 ? 417 B 1
+ATOM 3510 C CB . SER Bxp A 190 ? 5.355 43.862 42.73 1 32.26 ? 417 B 1
+ATOM 3511 O OG . SER Bxp A 190 ? 6.244 42.929 43.429 1 34.6 ? 417 B 1
+ATOM 3512 N N . ILE Bxp A 191 ? 6.097 46.243 44.562 1 30.36 ? 418 B 1
+ATOM 3513 C CA . ILE Bxp A 191 ? 6.638 46.537 45.865 1 29.56 ? 418 B 1
+ATOM 3514 C C . ILE Bxp A 191 ? 7.294 45.303 46.474 1 29.3 ? 418 B 1
+ATOM 3515 O O . ILE Bxp A 191 ? 8.226 45.417 47.246 1 29.41 ? 418 B 1
+ATOM 3516 C CB . ILE Bxp A 191 ? 5.54 47.169 46.814 1 30.13 ? 418 B 1
+ATOM 3517 C CG1 . ILE Bxp A 191 ? 6.172 47.952 47.969 1 30.84 ? 418 B 1
+ATOM 3518 C CG2 . ILE Bxp A 191 ? 4.483 46.138 47.305 1 30.17 ? 418 B 1
+ATOM 3519 C CD1 . ILE Bxp A 191 ? 6.861 49.339 47.476 1 31.11 ? 418 B 1
+ATOM 3520 N N . LYS Bxp A 192 ? 6.818 44.12 46.115 1 29.66 ? 419 B 1
+ATOM 3521 C CA . LYS Bxp A 192 ? 7.415 42.86 46.567 1 30.78 ? 419 B 1
+ATOM 3522 C C . LYS Bxp A 192 ? 8.814 42.597 45.957 1 30.6 ? 419 B 1
+ATOM 3523 O O . LYS Bxp A 192 ? 9.662 41.959 46.602 1 31.98 ? 419 B 1
+ATOM 3524 C CB . LYS Bxp A 192 ? 6.472 41.657 46.256 1 31.85 ? 419 B 1
+ATOM 3525 C CG . LYS Bxp A 192 ? 5.188 41.456 47.171 1 30.14 ? 419 B 1
+ATOM 3526 C CD . LYS Bxp A 192 ? 5.35 42.004 48.598 1 30.42 ? 419 B 1
+ATOM 3527 C CE . LYS Bxp A 192 ? 4.23 41.475 49.521 1 32.07 ? 419 B 1
+ATOM 3528 N NZ . LYS Bxp A 192 ? 4.513 41.805 50.925 1 35.75 ? 419 B 1
+ATOM 3529 N N . SER Bxp A 193 ? 9.072 43.083 44.752 1 28.44 ? 420 B 1
+ATOM 3530 C CA . SER Bxp A 193 ? 10.424 42.959 44.217 1 28.61 ? 420 B 1
+ATOM 3531 C C . SER Bxp A 193 ? 11.347 43.982 44.885 1 28.06 ? 420 B 1
+ATOM 3532 O O . SER Bxp A 193 ? 12.521 43.699 45.063 1 25.84 ? 420 B 1
+ATOM 3533 C CB . SER Bxp A 193 ? 10.504 42.962 42.683 1 26.84 ? 420 B 1
+ATOM 3534 O OG . SER Bxp A 193 ? 10.075 44.183 42.189 1 29.41 ? 420 B 1
+ATOM 3535 N N . ASP Bxp A 194 ? 10.776 45.113 45.333 1 28.03 ? 421 B 1
+ATOM 3536 C CA . ASP Bxp A 194 ? 11.517 46.125 46.174 1 27.33 ? 421 B 1
+ATOM 3537 C C . ASP Bxp A 194 ? 11.891 45.603 47.512 1 27.45 ? 421 B 1
+ATOM 3538 O O . ASP Bxp A 194 ? 12.927 46.022 48.074 1 30.68 ? 421 B 1
+ATOM 3539 C CB . ASP Bxp A 194 ? 10.723 47.393 46.426 1 25.61 ? 421 B 1
+ATOM 3540 C CG . ASP Bxp A 194 ? 10.595 48.232 45.242 1 26.55 ? 421 B 1
+ATOM 3541 O OD1 . ASP Bxp A 194 ? 11.338 47.979 44.258 1 23.8 ? 421 B 1
+ATOM 3542 O OD2 . ASP Bxp A 194 ? 9.77 49.173 45.315 1 27.99 ? 421 B 1
+ATOM 3543 N N . VAL Bxp A 195 ? 11.036 44.73 48.041 1 26.58 ? 422 B 1
+ATOM 3544 C CA . VAL Bxp A 195 ? 11.269 43.997 49.303 1 24.97 ? 422 B 1
+ATOM 3545 C C . VAL Bxp A 195 ? 12.443 43.018 49.237 1 23.99 ? 422 B 1
+ATOM 3546 O O . VAL Bxp A 195 ? 13.262 43.017 50.134 1 23.34 ? 422 B 1
+ATOM 3547 C CB . VAL Bxp A 195 ? 9.941 43.274 49.844 1 24.95 ? 422 B 1
+ATOM 3548 C CG1 . VAL Bxp A 195 ? 10.229 42.296 50.946 1 23.1 ? 422 B 1
+ATOM 3549 C CG2 . VAL Bxp A 195 ? 8.857 44.256 50.275 1 22.91 ? 422 B 1
+ATOM 3550 N N . TRP Bxp A 196 ? 12.455 42.105 48.259 1 24.98 ? 423 B 1
+ATOM 3551 C CA . TRP Bxp A 196 ? 13.681 41.353 47.878 1 24.84 ? 423 B 1
+ATOM 3552 C C . TRP Bxp A 196 ? 14.953 42.216 47.871 1 24.48 ? 423 B 1
+ATOM 3553 O O . TRP Bxp A 196 ? 15.903 41.933 48.578 1 25.07 ? 423 B 1
+ATOM 3554 C CB . TRP Bxp A 196 ? 13.549 40.732 46.489 1 25.87 ? 423 B 1
+ATOM 3555 C CG . TRP Bxp A 196 ? 14.698 39.709 46.169 1 27.7 ? 423 B 1
+ATOM 3556 C CD1 . TRP Bxp A 196 ? 15.96 39.996 45.733 1 27.62 ? 423 B 1
+ATOM 3557 C CD2 . TRP Bxp A 196 ? 14.644 38.282 46.289 1 29.27 ? 423 B 1
+ATOM 3558 N NE1 . TRP Bxp A 196 ? 16.687 38.851 45.559 1 26.19 ? 423 B 1
+ATOM 3559 C CE2 . TRP Bxp A 196 ? 15.911 37.78 45.907 1 29.26 ? 423 B 1
+ATOM 3560 C CE3 . TRP Bxp A 196 ? 13.627 37.368 46.632 1 33.02 ? 423 B 1
+ATOM 3561 C CZ2 . TRP Bxp A 196 ? 16.193 36.406 45.857 1 26.62 ? 423 B 1
+ATOM 3562 C CZ3 . TRP Bxp A 196 ? 13.924 36.006 46.632 1 28.27 ? 423 B 1
+ATOM 3563 C CH2 . TRP Bxp A 196 ? 15.212 35.548 46.249 1 28.12 ? 423 B 1
+ATOM 3564 N N . ALA Bxp A 197 ? 14.95 43.284 47.09 1 24.05 ? 424 B 1
+ATOM 3565 C CA . ALA Bxp A 197 ? 16.075 44.214 46.993 1 24.23 ? 424 B 1
+ATOM 3566 C C . ALA Bxp A 197 ? 16.427 44.817 48.359 1 25.56 ? 424 B 1
+ATOM 3567 O O . ALA Bxp A 197 ? 17.618 44.924 48.71 1 27.79 ? 424 B 1
+ATOM 3568 C CB . ALA Bxp A 197 ? 15.82 45.286 45.971 1 21.92 ? 424 B 1
+ATOM 3569 N N . PHE Bxp A 198 ? 15.419 45.199 49.145 1 25.17 ? 425 B 1
+ATOM 3570 C CA . PHE Bxp A 198 ? 15.648 45.653 50.521 1 23.08 ? 425 B 1
+ATOM 3571 C C . PHE Bxp A 198 ? 16.424 44.63 51.374 1 22.4 ? 425 B 1
+ATOM 3572 O O . PHE Bxp A 198 ? 17.276 45.012 52.162 1 21.72 ? 425 B 1
+ATOM 3573 C CB . PHE Bxp A 198 ? 14.329 46.054 51.198 1 22.85 ? 425 B 1
+ATOM 3574 C CG . PHE Bxp A 198 ? 14.516 46.524 52.618 1 23.73 ? 425 B 1
+ATOM 3575 C CD1 . PHE Bxp A 198 ? 14.962 47.799 52.878 1 22.86 ? 425 B 1
+ATOM 3576 C CD2 . PHE Bxp A 198 ? 14.309 45.656 53.684 1 25.12 ? 425 B 1
+ATOM 3577 C CE1 . PHE Bxp A 198 ? 15.157 48.234 54.153 1 22.53 ? 425 B 1
+ATOM 3578 C CE2 . PHE Bxp A 198 ? 14.532 46.08 54.999 1 27.67 ? 425 B 1
+ATOM 3579 C CZ . PHE Bxp A 198 ? 14.958 47.379 55.218 1 27.07 ? 425 B 1
+ATOM 3580 N N . GLY Bxp A 199 ? 16.093 43.339 51.247 1 24.04 ? 426 B 1
+ATOM 3581 C CA . GLY Bxp A 199 ? 16.859 42.211 51.846 1 24.7 ? 426 B 1
+ATOM 3582 C C . GLY Bxp A 199 ? 18.337 42.375 51.496 1 27.21 ? 426 B 1
+ATOM 3583 O O . GLY Bxp A 199 ? 19.199 42.36 52.379 1 29.43 ? 426 B 1
+ATOM 3584 N N . VAL Bxp A 200 ? 18.654 42.588 50.214 1 26.52 ? 427 B 1
+ATOM 3585 C CA . VAL Bxp A 200 ? 20.07 42.691 49.798 1 23.99 ? 427 B 1
+ATOM 3586 C C . VAL Bxp A 200 ? 20.723 43.914 50.364 1 22.51 ? 427 B 1
+ATOM 3587 O O . VAL Bxp A 200 ? 21.919 43.89 50.757 1 21.45 ? 427 B 1
+ATOM 3588 C CB . VAL Bxp A 200 ? 20.237 42.657 48.239 1 24.91 ? 427 B 1
+ATOM 3589 C CG1 . VAL Bxp A 200 ? 21.786 42.733 47.875 1 22.64 ? 427 B 1
+ATOM 3590 C CG2 . VAL Bxp A 200 ? 19.454 41.411 47.622 1 18.72 ? 427 B 1
+ATOM 3591 N N . LEU Bxp A 201 ? 19.951 44.99 50.383 1 21.81 ? 428 B 1
+ATOM 3592 C CA . LEU Bxp A 201 ? 20.407 46.243 50.987 1 22.23 ? 428 B 1
+ATOM 3593 C C . LEU Bxp A 201 ? 20.726 46.055 52.483 1 21.88 ? 428 B 1
+ATOM 3594 O O . LEU Bxp A 201 ? 21.739 46.558 52.987 1 24.02 ? 428 B 1
+ATOM 3595 C CB . LEU Bxp A 201 ? 19.365 47.359 50.714 1 23.09 ? 428 B 1
+ATOM 3596 C CG . LEU Bxp A 201 ? 19.5 48.742 51.416 1 24.06 ? 428 B 1
+ATOM 3597 C CD1 . LEU Bxp A 201 ? 20.9 49.334 51.467 1 23.79 ? 428 B 1
+ATOM 3598 C CD2 . LEU Bxp A 201 ? 18.65 49.665 50.72 1 24.21 ? 428 B 1
+ATOM 3599 N N . LEU Bxp A 202 ? 19.932 45.272 53.202 1 21.85 ? 429 B 1
+ATOM 3600 C CA . LEU Bxp A 202 ? 20.271 44.948 54.579 1 23.16 ? 429 B 1
+ATOM 3601 C C . LEU Bxp A 202 ? 21.6 44.222 54.708 1 23.21 ? 429 B 1
+ATOM 3602 O O . LEU Bxp A 202 ? 22.353 44.476 55.62 1 23.06 ? 429 B 1
+ATOM 3603 C CB . LEU Bxp A 202 ? 19.212 44.02 55.19 1 24.13 ? 429 B 1
+ATOM 3604 C CG . LEU Bxp A 202 ? 17.876 44.597 55.58 1 26.14 ? 429 B 1
+ATOM 3605 C CD1 . LEU Bxp A 202 ? 16.992 43.486 56.069 1 29.87 ? 429 B 1
+ATOM 3606 C CD2 . LEU Bxp A 202 ? 18.004 45.68 56.609 1 28.51 ? 429 B 1
+ATOM 3607 N N . TRP Bxp A 203 ? 21.857 43.275 53.804 1 23.99 ? 430 B 1
+ATOM 3608 C CA . TRP Bxp A 203 ? 23.128 42.581 53.718 1 24.33 ? 430 B 1
+ATOM 3609 C C . TRP Bxp A 203 ? 24.265 43.551 53.455 1 24.65 ? 430 B 1
+ATOM 3610 O O . TRP Bxp A 203 ? 25.332 43.453 54.093 1 25.74 ? 430 B 1
+ATOM 3611 C CB . TRP Bxp A 203 ? 23.015 41.419 52.696 1 25.05 ? 430 B 1
+ATOM 3612 C CG . TRP Bxp A 203 ? 24.113 40.383 52.812 1 24.47 ? 430 B 1
+ATOM 3613 C CD1 . TRP Bxp A 203 ? 24.058 39.184 53.474 1 25.65 ? 430 B 1
+ATOM 3614 C CD2 . TRP Bxp A 203 ? 25.428 40.463 52.223 1 24.96 ? 430 B 1
+ATOM 3615 N NE1 . TRP Bxp A 203 ? 25.266 38.503 53.317 1 28.53 ? 430 B 1
+ATOM 3616 C CE2 . TRP Bxp A 203 ? 26.122 39.276 52.57 1 26.17 ? 430 B 1
+ATOM 3617 C CE3 . TRP Bxp A 203 ? 26.081 41.422 51.402 1 26.85 ? 430 B 1
+ATOM 3618 C CZ2 . TRP Bxp A 203 ? 27.432 39.015 52.126 1 22.57 ? 430 B 1
+ATOM 3619 C CZ3 . TRP Bxp A 203 ? 27.383 41.168 50.985 1 24.92 ? 430 B 1
+ATOM 3620 C CH2 . TRP Bxp A 203 ? 28.03 39.956 51.335 1 24.01 ? 430 B 1
+ATOM 3621 N N . GLU Bxp A 204 ? 24.043 44.574 52.618 1 25.51 ? 431 B 1
+ATOM 3622 C CA . GLU Bxp A 204 ? 25.128 45.539 52.311 1 24.12 ? 431 B 1
+ATOM 3623 C C . GLU Bxp A 204 ? 25.463 46.326 53.576 1 25.55 ? 431 B 1
+ATOM 3624 O O . GLU Bxp A 204 ? 26.627 46.686 53.862 1 25.5 ? 431 B 1
+ATOM 3625 C CB . GLU Bxp A 204 ? 24.721 46.546 51.239 1 23.36 ? 431 B 1
+ATOM 3626 C CG . GLU Bxp A 204 ? 24.345 46.001 49.833 1 21.04 ? 431 B 1
+ATOM 3627 C CD . GLU Bxp A 204 ? 24.079 47.17 48.858 1 23.83 ? 431 B 1
+ATOM 3628 O OE1 . GLU Bxp A 204 ? 25.049 47.777 48.346 1 20.74 ? 431 B 1
+ATOM 3629 O OE2 . GLU Bxp A 204 ? 22.898 47.504 48.62 1 24.88 ? 431 B 1
+ATOM 3630 N N . ILE Bxp A 205 ? 24.41 46.694 54.284 1 25.48 ? 432 B 1
+ATOM 3631 C CA . ILE Bxp A 205 ? 24.577 47.45 55.481 1 24.04 ? 432 B 1
+ATOM 3632 C C . ILE Bxp A 205 ? 25.327 46.616 56.447 1 23.36 ? 432 B 1
+ATOM 3633 O O . ILE Bxp A 205 ? 26.285 47.081 56.989 1 22.74 ? 432 B 1
+ATOM 3634 C CB . ILE Bxp A 205 ? 23.228 47.89 56.077 1 24.53 ? 432 B 1
+ATOM 3635 C CG1 . ILE Bxp A 205 ? 22.687 49.002 55.199 1 22.1 ? 432 B 1
+ATOM 3636 C CG2 . ILE Bxp A 205 ? 23.388 48.453 57.534 1 21.78 ? 432 B 1
+ATOM 3637 C CD1 . ILE Bxp A 205 ? 21.191 49.264 55.419 1 22.88 ? 432 B 1
+ATOM 3638 N N . ALA Bxp A 206 ? 24.907 45.366 56.637 1 23.79 ? 433 B 1
+ATOM 3639 C CA . ALA Bxp A 206 ? 25.485 44.511 57.685 1 24.19 ? 433 B 1
+ATOM 3640 C C . ALA Bxp A 206 ? 26.979 44.157 57.488 1 25.49 ? 433 B 1
+ATOM 3641 O O . ALA Bxp A 206 ? 27.664 43.745 58.449 1 27.15 ? 433 B 1
+ATOM 3642 C CB . ALA Bxp A 206 ? 24.633 43.235 57.872 1 23.93 ? 433 B 1
+ATOM 3643 N N . THR Bxp A 207 ? 27.473 44.346 56.268 1 24.87 ? 434 B 1
+ATOM 3644 C CA . THR Bxp A 207 ? 28.813 43.954 55.915 1 24.69 ? 434 B 1
+ATOM 3645 C C . THR Bxp A 207 ? 29.59 45.173 55.631 1 25.97 ? 434 B 1
+ATOM 3646 O O . THR Bxp A 207 ? 30.693 45.034 55.153 1 26.51 ? 434 B 1
+ATOM 3647 C CB . THR Bxp A 207 ? 28.883 43.17 54.652 1 24.99 ? 434 B 1
+ATOM 3648 O OG1 . THR Bxp A 207 ? 28.337 43.949 53.559 1 26.73 ? 434 B 1
+ATOM 3649 C CG2 . THR Bxp A 207 ? 28.127 41.824 54.772 1 22.63 ? 434 B 1
+ATOM 3650 N N . TYR Bxp A 208 ? 29.037 46.358 55.949 1 25.57 ? 435 B 1
+ATOM 3651 C CA . TYR Bxp A 208 ? 29.712 47.589 55.694 1 26.36 ? 435 B 1
+ATOM 3652 C C . TYR Bxp A 208 ? 30.069 47.792 54.197 1 26.96 ? 435 B 1
+ATOM 3653 O O . TYR Bxp A 208 ? 31.212 48.229 53.871 1 27.73 ? 435 B 1
+ATOM 3654 C CB . TYR Bxp A 208 ? 30.967 47.705 56.581 1 25.17 ? 435 B 1
+ATOM 3655 C CG . TYR Bxp A 208 ? 30.646 47.97 58.037 1 25.53 ? 435 B 1
+ATOM 3656 C CD1 . TYR Bxp A 208 ? 30.367 49.234 58.48 1 22.24 ? 435 B 1
+ATOM 3657 C CD2 . TYR Bxp A 208 ? 30.654 46.943 58.965 1 27.08 ? 435 B 1
+ATOM 3658 C CE1 . TYR Bxp A 208 ? 30.067 49.475 59.779 1 22.32 ? 435 B 1
+ATOM 3659 C CE2 . TYR Bxp A 208 ? 30.364 47.167 60.256 1 26.52 ? 435 B 1
+ATOM 3660 C CZ . TYR Bxp A 208 ? 30.057 48.441 60.669 1 27.09 ? 435 B 1
+ATOM 3661 O OH . TYR Bxp A 208 ? 29.737 48.674 61.989 1 28.21 ? 435 B 1
+ATOM 3662 N N . GLY Bxp A 209 ? 29.108 47.513 53.313 1 26.89 ? 436 B 1
+ATOM 3663 C CA . GLY Bxp A 209 ? 29.237 47.817 51.867 1 27.91 ? 436 B 1
+ATOM 3664 C C . GLY Bxp A 209 ? 29.929 46.756 50.99 1 29.97 ? 436 B 1
+ATOM 3665 O O . GLY Bxp A 209 ? 30.493 47.107 49.961 1 29.76 ? 436 B 1
+ATOM 3666 N N . MET Bxp A 210 ? 29.914 45.469 51.407 1 31.56 ? 437 B 1
+ATOM 3667 C CA . MET Bxp A 210 ? 30.365 44.359 50.57 1 33.85 ? 437 B 1
+ATOM 3668 C C . MET Bxp A 210 ? 29.396 44.197 49.395 1 31.97 ? 437 B 1
+ATOM 3669 O O . MET Bxp A 210 ? 28.182 44.516 49.518 1 29.86 ? 437 B 1
+ATOM 3670 C CB . MET Bxp A 210 ? 30.429 43.038 51.333 1 32.95 ? 437 B 1
+ATOM 3671 C CG . MET Bxp A 210 ? 31.823 42.484 51.668 1 40.03 ? 437 B 1
+ATOM 3672 S SD . MET Bxp A 210 ? 31.857 40.99 52.82 1 42.47 ? 437 B 1
+ATOM 3673 C CE . MET Bxp A 210 ? 33.153 41.631 53.899 1 39.15 ? 437 B 1
+ATOM 3674 N N . SER Bxp A 211 ? 29.944 43.69 48.275 1 29.98 ? 438 B 1
+ATOM 3675 C CA . SER Bxp A 211 ? 29.156 43.225 47.157 1 29.08 ? 438 B 1
+ATOM 3676 C C . SER Bxp A 211 ? 28.502 41.873 47.48 1 28.9 ? 438 B 1
+ATOM 3677 O O . SER Bxp A 211 ? 29.157 40.946 47.931 1 29.43 ? 438 B 1
+ATOM 3678 C CB . SER Bxp A 211 ? 30.018 43.102 45.878 1 29.96 ? 438 B 1
+ATOM 3679 O OG . SER Bxp A 211 ? 30.571 44.344 45.57 1 28.16 ? 438 B 1
+ATOM 3680 N N . PRO Bxp A 212 ? 27.212 41.746 47.193 1 28.31 ? 439 B 1
+ATOM 3681 C CA . PRO Bxp A 212 ? 26.495 40.539 47.525 1 26.88 ? 439 B 1
+ATOM 3682 C C . PRO Bxp A 212 ? 26.913 39.406 46.602 1 27.26 ? 439 B 1
+ATOM 3683 O O . PRO Bxp A 212 ? 27.502 39.687 45.538 1 26.44 ? 439 B 1
+ATOM 3684 C CB . PRO Bxp A 212 ? 25.035 40.921 47.243 1 27.67 ? 439 B 1
+ATOM 3685 C CG . PRO Bxp A 212 ? 25.063 42.03 46.21 1 26.36 ? 439 B 1
+ATOM 3686 C CD . PRO Bxp A 212 ? 26.363 42.775 46.525 1 28.45 ? 439 B 1
+ATOM 3687 N N . TYR Bxp A 213 ? 26.601 38.16 46.987 1 26.19 ? 440 B 1
+ATOM 3688 C CA . TYR Bxp A 213 ? 27.038 36.958 46.244 1 27.02 ? 440 B 1
+ATOM 3689 C C . TYR Bxp A 213 ? 28.452 37.12 45.72 1 27.33 ? 440 B 1
+ATOM 3690 O O . TYR Bxp A 213 ? 28.681 37.094 44.519 1 28.21 ? 440 B 1
+ATOM 3691 C CB . TYR Bxp A 213 ? 26.094 36.681 45.089 1 26.74 ? 440 B 1
+ATOM 3692 C CG . TYR Bxp A 213 ? 24.634 36.731 45.448 1 26.76 ? 440 B 1
+ATOM 3693 C CD1 . TYR Bxp A 213 ? 23.902 37.932 45.341 1 27.61 ? 440 B 1
+ATOM 3694 C CD2 . TYR Bxp A 213 ? 23.965 35.596 45.891 1 28.26 ? 440 B 1
+ATOM 3695 C CE1 . TYR Bxp A 213 ? 22.552 37.969 45.648 1 28.45 ? 440 B 1
+ATOM 3696 C CE2 . TYR Bxp A 213 ? 22.591 35.63 46.213 1 26.31 ? 440 B 1
+ATOM 3697 C CZ . TYR Bxp A 213 ? 21.896 36.802 46.072 1 28.42 ? 440 B 1
+ATOM 3698 O OH . TYR Bxp A 213 ? 20.527 36.839 46.378 1 27.73 ? 440 B 1
+ATOM 3699 N N . PRO Bxp A 214 ? 29.411 37.369 46.621 1 28.17 ? 441 B 1
+ATOM 3700 C CA . PRO Bxp A 214 ? 30.804 37.638 46.187 1 28.87 ? 441 B 1
+ATOM 3701 C C . PRO Bxp A 214 ? 31.439 36.545 45.323 1 29.3 ? 441 B 1
+ATOM 3702 O O . PRO Bxp A 214 ? 31.425 35.387 45.715 1 30.03 ? 441 B 1
+ATOM 3703 C CB . PRO Bxp A 214 ? 31.573 37.783 47.505 1 28.36 ? 441 B 1
+ATOM 3704 C CG . PRO Bxp A 214 ? 30.503 37.968 48.594 1 29.95 ? 441 B 1
+ATOM 3705 C CD . PRO Bxp A 214 ? 29.231 37.424 48.089 1 27.53 ? 441 B 1
+ATOM 3706 N N . GLY Bxp A 215 ? 31.992 36.921 44.159 1 30.2 ? 442 B 1
+ATOM 3707 C CA . GLY Bxp A 215 ? 32.598 35.981 43.265 1 30.37 ? 442 B 1
+ATOM 3708 C C . GLY Bxp A 215 ? 31.63 35.052 42.556 1 31.52 ? 442 B 1
+ATOM 3709 O O . GLY Bxp A 215 ? 32.021 34.395 41.605 1 31.02 ? 442 B 1
+ATOM 3710 N N . ILE Bxp A 216 ? 30.363 34.987 42.973 1 32.44 ? 443 B 1
+ATOM 3711 C CA . ILE Bxp A 216 ? 29.35 34.259 42.164 1 33.24 ? 443 B 1
+ATOM 3712 C C . ILE Bxp A 216 ? 29.102 34.842 40.748 1 34.23 ? 443 B 1
+ATOM 3713 O O . ILE Bxp A 216 ? 28.851 36.052 40.595 1 35.26 ? 443 B 1
+ATOM 3714 C CB . ILE Bxp A 216 ? 28.094 34.049 42.972 1 32.57 ? 443 B 1
+ATOM 3715 C CG1 . ILE Bxp A 216 ? 28.475 33.219 44.191 1 33.55 ? 443 B 1
+ATOM 3716 C CG2 . ILE Bxp A 216 ? 27.036 33.373 42.159 1 32.06 ? 443 B 1
+ATOM 3717 C CD1 . ILE Bxp A 216 ? 27.496 33.28 45.329 1 37.46 ? 443 B 1
+ATOM 3718 N N . ASP Bxp A 217 ? 29.22 34.037 39.684 1 36.02 ? 444 B 1
+ATOM 3719 C CA . ASP Bxp A 217 ? 28.878 34.647 38.366 1 36.93 ? 444 B 1
+ATOM 3720 C C . ASP Bxp A 217 ? 27.422 34.845 38.218 1 34.98 ? 444 B 1
+ATOM 3721 O O . ASP Bxp A 217 ? 26.624 34.029 38.645 1 33.72 ? 444 B 1
+ATOM 3722 C CB . ASP Bxp A 217 ? 29.353 33.91 37.081 1 39.33 ? 444 B 1
+ATOM 3723 C CG . ASP Bxp A 217 ? 28.882 32.5 37.011 1 42.07 ? 444 B 1
+ATOM 3724 O OD1 . ASP Bxp A 217 ? 28.872 31.945 38.14 1 48.43 ? 444 B 1
+ATOM 3725 O OD2 . ASP Bxp A 217 ? 28.546 31.983 35.884 1 36.74 ? 444 B 1
+ATOM 3726 N N . LEU Bxp A 218 ? 27.148 35.921 37.521 1 33.84 ? 445 B 1
+ATOM 3727 C CA . LEU Bxp A 218 ? 25.851 36.423 37.264 1 34.34 ? 445 B 1
+ATOM 3728 C C . LEU Bxp A 218 ? 24.912 35.395 36.613 1 34.77 ? 445 B 1
+ATOM 3729 O O . LEU Bxp A 218 ? 23.72 35.415 36.83 1 33.92 ? 445 B 1
+ATOM 3730 C CB . LEU Bxp A 218 ? 25.994 37.693 36.437 1 33.46 ? 445 B 1
+ATOM 3731 C CG . LEU Bxp A 218 ? 26.746 38.765 37.215 1 33.94 ? 445 B 1
+ATOM 3732 C CD1 . LEU Bxp A 218 ? 26.904 39.928 36.336 1 37.3 ? 445 B 1
+ATOM 3733 C CD2 . LEU Bxp A 218 ? 25.994 39.197 38.463 1 35.85 ? 445 B 1
+ATOM 3734 N N . SER Bxp A 219 ? 25.438 34.466 35.848 1 35.16 ? 446 B 1
+ATOM 3735 C CA . SER Bxp A 219 ? 24.536 33.701 35.059 1 36.23 ? 446 B 1
+ATOM 3736 C C . SER Bxp A 219 ? 24.15 32.474 35.811 1 36.64 ? 446 B 1
+ATOM 3737 O O . SER Bxp A 219 ? 23.395 31.686 35.276 1 37.11 ? 446 B 1
+ATOM 3738 C CB . SER Bxp A 219 ? 25.152 33.376 33.704 1 37.47 ? 446 B 1
+ATOM 3739 O OG . SER Bxp A 219 ? 26.278 32.552 33.887 1 38.62 ? 446 B 1
+ATOM 3740 N N . GLN Bxp A 220 ? 24.675 32.304 37.047 1 36.17 ? 447 B 1
+ATOM 3741 C CA . GLN Bxp A 220 ? 24.273 31.193 37.944 1 34.53 ? 447 B 1
+ATOM 3742 C C . GLN Bxp A 220 ? 23.41 31.631 39.139 1 34.16 ? 447 B 1
+ATOM 3743 O O . GLN Bxp A 220 ? 22.905 30.771 39.895 1 35.72 ? 447 B 1
+ATOM 3744 C CB . GLN Bxp A 220 ? 25.481 30.381 38.421 1 34.31 ? 447 B 1
+ATOM 3745 C CG . GLN Bxp A 220 ? 26.148 29.562 37.29 1 35.25 ? 447 B 1
+ATOM 3746 C CD . GLN Bxp A 220 ? 27.33 28.703 37.761 1 33.43 ? 447 B 1
+ATOM 3747 O OE1 . GLN Bxp A 220 ? 27.16 27.675 38.447 1 28.12 ? 447 B 1
+ATOM 3748 N NE2 . GLN Bxp A 220 ? 28.541 29.11 37.349 1 30.92 ? 447 B 1
+ATOM 3749 N N . VAL Bxp A 221 ? 23.257 32.946 39.326 1 32.75 ? 448 B 1
+ATOM 3750 C CA . VAL Bxp A 221 ? 22.492 33.511 40.429 1 31.82 ? 448 B 1
+ATOM 3751 C C . VAL Bxp A 221 ? 21.031 32.982 40.538 1 32.34 ? 448 B 1
+ATOM 3752 O O . VAL Bxp A 221 ? 20.626 32.409 41.579 1 31.08 ? 448 B 1
+ATOM 3753 C CB . VAL Bxp A 221 ? 22.559 35.077 40.397 1 32.29 ? 448 B 1
+ATOM 3754 C CG1 . VAL Bxp A 221 ? 21.672 35.717 41.519 1 32.44 ? 448 B 1
+ATOM 3755 C CG2 . VAL Bxp A 221 ? 23.983 35.531 40.521 1 30.39 ? 448 B 1
+ATOM 3756 N N . TYR Bxp A 222 ? 20.251 33.164 39.466 1 33.19 ? 449 B 1
+ATOM 3757 C CA . TYR Bxp A 222 ? 18.886 32.708 39.432 1 35.36 ? 449 B 1
+ATOM 3758 C C . TYR Bxp A 222 ? 18.781 31.24 39.757 1 36.65 ? 449 B 1
+ATOM 3759 O O . TYR Bxp A 222 ? 17.913 30.805 40.541 1 38.53 ? 449 B 1
+ATOM 3760 C CB . TYR Bxp A 222 ? 18.259 32.959 38.062 1 36.09 ? 449 B 1
+ATOM 3761 C CG . TYR Bxp A 222 ? 16.811 32.522 38.032 1 37.42 ? 449 B 1
+ATOM 3762 C CD1 . TYR Bxp A 222 ? 15.795 33.459 38.329 1 36.86 ? 449 B 1
+ATOM 3763 C CD2 . TYR Bxp A 222 ? 16.436 31.166 37.721 1 33.76 ? 449 B 1
+ATOM 3764 C CE1 . TYR Bxp A 222 ? 14.445 33.089 38.315 1 38.31 ? 449 B 1
+ATOM 3765 C CE2 . TYR Bxp A 222 ? 15.055 30.785 37.702 1 35.41 ? 449 B 1
+ATOM 3766 C CZ . TYR Bxp A 222 ? 14.071 31.761 38.009 1 37.01 ? 449 B 1
+ATOM 3767 O OH . TYR Bxp A 222 ? 12.714 31.484 37.996 1 38.29 ? 449 B 1
+ATOM 3768 N N . GLU Bxp A 223 ? 19.652 30.471 39.123 1 37.59 ? 450 B 1
+ATOM 3769 C CA . GLU Bxp A 223 ? 19.756 29.026 39.321 1 39.08 ? 450 B 1
+ATOM 3770 C C . GLU Bxp A 223 ? 19.994 28.706 40.771 1 35.86 ? 450 B 1
+ATOM 3771 O O . GLU Bxp A 223 ? 19.336 27.833 41.335 1 34.93 ? 450 B 1
+ATOM 3772 C CB . GLU Bxp A 223 ? 20.899 28.443 38.451 1 39.06 ? 450 B 1
+ATOM 3773 C CG . GLU Bxp A 223 ? 20.865 28.953 37.013 1 43.36 ? 450 B 1
+ATOM 3774 C CD . GLU Bxp A 223 ? 21.775 28.184 36.07 1 45.76 ? 450 B 1
+ATOM 3775 O OE1 . GLU Bxp A 223 ? 22.737 27.521 36.55 1 54.67 ? 450 B 1
+ATOM 3776 O OE2 . GLU Bxp A 223 ? 21.549 28.266 34.82 1 57.03 ? 450 B 1
+ATOM 3777 N N . LEU Bxp A 224 ? 20.969 29.383 41.363 1 34.86 ? 451 B 1
+ATOM 3778 C CA . LEU Bxp A 224 ? 21.25 29.208 42.79 1 33.87 ? 451 B 1
+ATOM 3779 C C . LEU Bxp A 224 ? 20.039 29.613 43.68 1 34.75 ? 451 B 1
+ATOM 3780 O O . LEU Bxp A 224 ? 19.745 28.945 44.675 1 34.66 ? 451 B 1
+ATOM 3781 C CB . LEU Bxp A 224 ? 22.47 30.031 43.144 1 33.71 ? 451 B 1
+ATOM 3782 C CG . LEU Bxp A 224 ? 23.859 29.501 42.791 1 32.49 ? 451 B 1
+ATOM 3783 C CD1 . LEU Bxp A 224 ? 24.831 30.435 43.405 1 35.15 ? 451 B 1
+ATOM 3784 C CD2 . LEU Bxp A 224 ? 24.101 28.166 43.382 1 29.8 ? 451 B 1
+ATOM 3785 N N . LEU Bxp A 225 ? 19.341 30.699 43.307 1 34.27 ? 452 B 1
+ATOM 3786 C CA . LEU Bxp A 225 ? 18.16 31.13 44.006 1 35.39 ? 452 B 1
+ATOM 3787 C C . LEU Bxp A 225 ? 17.041 30.093 43.954 1 37.43 ? 452 B 1
+ATOM 3788 O O . LEU Bxp A 225 ? 16.392 29.797 44.994 1 35.79 ? 452 B 1
+ATOM 3789 C CB . LEU Bxp A 225 ? 17.658 32.461 43.425 1 34.63 ? 452 B 1
+ATOM 3790 C CG . LEU Bxp A 225 ? 18.558 33.631 43.803 1 32.94 ? 452 B 1
+ATOM 3791 C CD1 . LEU Bxp A 225 ? 18.071 34.855 43.123 1 30.51 ? 452 B 1
+ATOM 3792 C CD2 . LEU Bxp A 225 ? 18.813 33.771 45.37 1 28.66 ? 452 B 1
+ATOM 3793 N N . GLU Bxp A 226 ? 16.799 29.575 42.74 1 38.92 ? 453 B 1
+ATOM 3794 C CA . GLU Bxp A 226 ? 15.782 28.535 42.552 1 41.46 ? 453 B 1
+ATOM 3795 C C . GLU Bxp A 226 ? 16.011 27.275 43.405 1 40.78 ? 453 B 1
+ATOM 3796 O O . GLU Bxp A 226 ? 15.035 26.681 43.85 1 40.06 ? 453 B 1
+ATOM 3797 C CB . GLU Bxp A 226 ? 15.576 28.21 41.069 1 41.97 ? 453 B 1
+ATOM 3798 C CG . GLU Bxp A 226 ? 14.425 27.213 40.755 1 44.14 ? 453 B 1
+ATOM 3799 C CD . GLU Bxp A 226 ? 13.993 27.306 39.282 1 46.29 ? 453 B 1
+ATOM 3800 O OE1 . GLU Bxp A 226 ? 14.87 27.408 38.36 1 54.51 ? 453 B 1
+ATOM 3801 O OE2 . GLU Bxp A 226 ? 12.77 27.28 39.032 1 52.66 ? 453 B 1
+ATOM 3802 N N . LYS Bxp A 227 ? 17.281 26.917 43.674 1 40.97 ? 454 B 1
+ATOM 3803 C CA . LYS Bxp A 227 ? 17.638 25.81 44.612 1 40.28 ? 454 B 1
+ATOM 3804 C C . LYS Bxp A 227 ? 17.683 26.191 46.074 1 39.37 ? 454 B 1
+ATOM 3805 O O . LYS Bxp A 227 ? 18.181 25.401 46.892 1 38.64 ? 454 B 1
+ATOM 3806 C CB . LYS Bxp A 227 ? 19.009 25.214 44.314 1 40.82 ? 454 B 1
+ATOM 3807 C CG . LYS Bxp A 227 ? 19.331 24.982 42.891 1 43.81 ? 454 B 1
+ATOM 3808 C CD . LYS Bxp A 227 ? 19.254 23.527 42.569 1 49.23 ? 454 B 1
+ATOM 3809 C CE . LYS Bxp A 227 ? 19.628 23.27 41.089 1 51.42 ? 454 B 1
+ATOM 3810 N NZ . LYS Bxp A 227 ? 18.871 22.046 40.724 1 56.34 ? 454 B 1
+ATOM 3811 N N . ASP Bxp A 228 ? 17.206 27.394 46.405 1 39.19 ? 455 B 1
+ATOM 3812 C CA . ASP Bxp A 228 ? 17.192 27.932 47.784 1 37.86 ? 455 B 1
+ATOM 3813 C C . ASP Bxp A 228 ? 18.507 28.329 48.345 1 35.4 ? 455 B 1
+ATOM 3814 O O . ASP Bxp A 228 ? 18.713 28.312 49.567 1 35.31 ? 455 B 1
+ATOM 3815 C CB . ASP Bxp A 228 ? 16.546 26.948 48.742 1 39.95 ? 455 B 1
+ATOM 3816 C CG . ASP Bxp A 228 ? 15.073 27.053 48.704 1 48.06 ? 455 B 1
+ATOM 3817 O OD1 . ASP Bxp A 228 ? 14.555 28.074 49.295 1 53.56 ? 455 B 1
+ATOM 3818 O OD2 . ASP Bxp A 228 ? 14.453 26.152 48.037 1 52.85 ? 455 B 1
+ATOM 3819 N N . TYR Bxp A 229 ? 19.423 28.683 47.476 1 33.67 ? 456 B 1
+ATOM 3820 C CA . TYR Bxp A 229 ? 20.652 29.237 47.958 1 32.18 ? 456 B 1
+ATOM 3821 C C . TYR Bxp A 229 ? 20.327 30.65 48.402 1 31.43 ? 456 B 1
+ATOM 3822 O O . TYR Bxp A 229 ? 19.53 31.31 47.739 1 31.32 ? 456 B 1
+ATOM 3823 C CB . TYR Bxp A 229 ? 21.736 29.226 46.874 1 31.69 ? 456 B 1
+ATOM 3824 C CG . TYR Bxp A 229 ? 22.95 29.929 47.408 1 30.57 ? 456 B 1
+ATOM 3825 C CD1 . TYR Bxp A 229 ? 23.805 29.291 48.303 1 29.62 ? 456 B 1
+ATOM 3826 C CD2 . TYR Bxp A 229 ? 23.178 31.282 47.112 1 28.57 ? 456 B 1
+ATOM 3827 C CE1 . TYR Bxp A 229 ? 24.891 29.986 48.861 1 31 ? 456 B 1
+ATOM 3828 C CE2 . TYR Bxp A 229 ? 24.276 31.968 47.658 1 28.1 ? 456 B 1
+ATOM 3829 C CZ . TYR Bxp A 229 ? 25.11 31.315 48.533 1 29.15 ? 456 B 1
+ATOM 3830 O OH . TYR Bxp A 229 ? 26.195 31.979 49.057 1 30.23 ? 456 B 1
+ATOM 3831 N N . ARG Bxp A 230 ? 20.893 31.11 49.532 1 30.54 ? 457 B 1
+ATOM 3832 C CA . ARG Bxp A 230 ? 20.761 32.514 49.927 1 28.47 ? 457 B 1
+ATOM 3833 C C . ARG Bxp A 230 ? 22.02 32.894 50.637 1 28.56 ? 457 B 1
+ATOM 3834 O O . ARG Bxp A 230 ? 22.658 32.068 51.304 1 29.98 ? 457 B 1
+ATOM 3835 C CB . ARG Bxp A 230 ? 19.568 32.718 50.879 1 28.19 ? 457 B 1
+ATOM 3836 C CG . ARG Bxp A 230 ? 18.154 32.472 50.277 1 29.26 ? 457 B 1
+ATOM 3837 C CD . ARG Bxp A 230 ? 17.727 33.422 49.129 1 31.59 ? 457 B 1
+ATOM 3838 N NE . ARG Bxp A 230 ? 16.321 33.154 48.701 1 31.97 ? 457 B 1
+ATOM 3839 C CZ . ARG Bxp A 230 ? 15.877 32.154 47.894 1 30.48 ? 457 B 1
+ATOM 3840 N NH1 . ARG Bxp A 230 ? 16.702 31.267 47.361 1 25.41 ? 457 B 1
+ATOM 3841 N NH2 . ARG Bxp A 230 ? 14.558 32.035 47.621 1 25.14 ? 457 B 1
+ATOM 3842 N N . MET Bxp A 231 ? 22.393 34.15 50.548 1 28.42 ? 458 B 1
+ATOM 3843 C CA . MET Bxp A 231 ? 23.565 34.628 51.255 1 27.86 ? 458 B 1
+ATOM 3844 C C . MET Bxp A 231 ? 23.472 34.27 52.753 1 30.17 ? 458 B 1
+ATOM 3845 O O . MET Bxp A 231 ? 22.355 34.167 53.36 1 29.64 ? 458 B 1
+ATOM 3846 C CB . MET Bxp A 231 ? 23.712 36.122 51.051 1 26.89 ? 458 B 1
+ATOM 3847 C CG . MET Bxp A 231 ? 23.993 36.531 49.647 1 22.59 ? 458 B 1
+ATOM 3848 S SD . MET Bxp A 231 ? 24.552 38.252 49.592 1 27.43 ? 458 B 1
+ATOM 3849 C CE . MET Bxp A 231 ? 23 39.103 49.212 1 24.89 ? 458 B 1
+ATOM 3850 N N . GLU Bxp A 232 ? 24.652 34.017 53.314 1 31.35 ? 459 B 1
+ATOM 3851 C CA . GLU Bxp A 232 ? 24.836 33.689 54.722 1 33.47 ? 459 B 1
+ATOM 3852 C C . GLU Bxp A 232 ? 24.683 34.957 55.622 1 34.17 ? 459 B 1
+ATOM 3853 O O . GLU Bxp A 232 ? 24.831 36.082 55.124 1 34.3 ? 459 B 1
+ATOM 3854 C CB . GLU Bxp A 232 ? 26.179 32.97 54.927 1 32.81 ? 459 B 1
+ATOM 3855 C CG . GLU Bxp A 232 ? 27.491 33.798 54.895 1 35.05 ? 459 B 1
+ATOM 3856 C CD . GLU Bxp A 232 ? 27.862 34.419 53.492 1 40.36 ? 459 B 1
+ATOM 3857 O OE1 . GLU Bxp A 232 ? 27.044 34.325 52.542 1 37.45 ? 459 B 1
+ATOM 3858 O OE2 . GLU Bxp A 232 ? 29.009 34.994 53.322 1 42.72 ? 459 B 1
+ATOM 3859 N N . ARG Bxp A 233 ? 24.371 34.751 56.909 1 35.37 ? 460 B 1
+ATOM 3860 C CA . ARG Bxp A 233 ? 24.258 35.808 57.898 1 37.12 ? 460 B 1
+ATOM 3861 C C . ARG Bxp A 233 ? 25.617 36.391 57.989 1 39.06 ? 460 B 1
+ATOM 3862 O O . ARG Bxp A 233 ? 26.545 35.678 58.371 1 42.07 ? 460 B 1
+ATOM 3863 C CB . ARG Bxp A 233 ? 23.879 35.247 59.289 1 37.22 ? 460 B 1
+ATOM 3864 C CG . ARG Bxp A 233 ? 23.563 36.313 60.362 1 36.11 ? 460 B 1
+ATOM 3865 C CD . ARG Bxp A 233 ? 23.19 35.736 61.739 1 38.07 ? 460 B 1
+ATOM 3866 N NE . ARG Bxp A 233 ? 24.205 34.769 62.099 1 44.49 ? 460 B 1
+ATOM 3867 C CZ . ARG Bxp A 233 ? 25.31 35.025 62.812 1 44.18 ? 460 B 1
+ATOM 3868 N NH1 . ARG Bxp A 233 ? 25.539 36.225 63.333 1 37.94 ? 460 B 1
+ATOM 3869 N NH2 . ARG Bxp A 233 ? 26.188 34.047 62.988 1 42.79 ? 460 B 1
+ATOM 3870 N N . PRO Bxp A 234 ? 25.767 37.677 57.641 1 39.15 ? 461 B 1
+ATOM 3871 C CA . PRO Bxp A 234 ? 27.017 38.356 57.899 1 39.22 ? 461 B 1
+ATOM 3872 C C . PRO Bxp A 234 ? 27.448 38.281 59.402 1 40.88 ? 461 B 1
+ATOM 3873 O O . PRO Bxp A 234 ? 26.596 38.142 60.302 1 38.42 ? 461 B 1
+ATOM 3874 C CB . PRO Bxp A 234 ? 26.695 39.81 57.537 1 38.88 ? 461 B 1
+ATOM 3875 C CG . PRO Bxp A 234 ? 25.633 39.725 56.586 1 36.82 ? 461 B 1
+ATOM 3876 C CD . PRO Bxp A 234 ? 24.782 38.57 57.016 1 37.77 ? 461 B 1
+ATOM 3877 N N . GLU Bxp A 235 ? 28.769 38.388 59.617 1 42.27 ? 462 B 1
+ATOM 3878 C CA . GLU Bxp A 235 ? 29.4 38.375 60.924 1 45.14 ? 462 B 1
+ATOM 3879 C C . GLU Bxp A 235 ? 28.917 39.56 61.677 1 42.72 ? 462 B 1
+ATOM 3880 O O . GLU Bxp A 235 ? 29.06 40.682 61.198 1 43.84 ? 462 B 1
+ATOM 3881 C CB . GLU Bxp A 235 ? 30.895 38.547 60.762 1 45.13 ? 462 B 1
+ATOM 3882 C CG . GLU Bxp A 235 ? 31.679 38.48 62.068 1 50.74 ? 462 B 1
+ATOM 3883 C CD . GLU Bxp A 235 ? 33.168 38.832 61.85 1 52.35 ? 462 B 1
+ATOM 3884 O OE1 . GLU Bxp A 235 ? 33.469 39.877 61.188 1 60.66 ? 462 B 1
+ATOM 3885 O OE2 . GLU Bxp A 235 ? 34.036 38.064 62.338 1 60.51 ? 462 B 1
+ATOM 3886 N N . GLY Bxp A 236 ? 28.347 39.323 62.845 1 41.42 ? 463 B 1
+ATOM 3887 C CA . GLY Bxp A 236 ? 27.841 40.412 63.686 1 39.95 ? 463 B 1
+ATOM 3888 C C . GLY Bxp A 236 ? 26.369 40.695 63.407 1 39.99 ? 463 B 1
+ATOM 3889 O O . GLY Bxp A 236 ? 25.751 41.531 64.057 1 40.32 ? 463 B 1
+ATOM 3890 N N . CYS Bxp A 237 ? 25.765 39.993 62.462 1 37.81 ? 464 B 1
+ATOM 3891 C CA . CYS Bxp A 237 ? 24.487 40.444 62.093 1 37.82 ? 464 B 1
+ATOM 3892 C C . CYS Bxp A 237 ? 23.494 39.782 63.05 1 39.06 ? 464 B 1
+ATOM 3893 O O . CYS Bxp A 237 ? 23.523 38.545 63.237 1 39.09 ? 464 B 1
+ATOM 3894 C CB . CYS Bxp A 237 ? 24.207 40.164 60.619 1 37.64 ? 464 B 1
+ATOM 3895 S SG . CYS Bxp A 237 ? 22.468 40.332 60.148 1 34.2 ? 464 B 1
+ATOM 3896 N N . PRO Bxp A 238 ? 22.623 40.597 63.684 1 39.7 ? 465 B 1
+ATOM 3897 C CA . PRO Bxp A 238 ? 21.684 39.948 64.604 1 40.15 ? 465 B 1
+ATOM 3898 C C . PRO Bxp A 238 ? 20.807 38.944 63.885 1 41.58 ? 465 B 1
+ATOM 3899 O O . PRO Bxp A 238 ? 20.431 39.16 62.73 1 42.89 ? 465 B 1
+ATOM 3900 C CB . PRO Bxp A 238 ? 20.877 41.141 65.18 1 40.15 ? 465 B 1
+ATOM 3901 C CG . PRO Bxp A 238 ? 21.818 42.336 65.023 1 39.24 ? 465 B 1
+ATOM 3902 C CD . PRO Bxp A 238 ? 22.462 42.067 63.671 1 38.67 ? 465 B 1
+ATOM 3903 N N . GLU Bxp A 239 ? 20.518 37.828 64.552 1 42.62 ? 466 B 1
+ATOM 3904 C CA . GLU Bxp A 239 ? 19.627 36.773 64.042 1 42 ? 466 B 1
+ATOM 3905 C C . GLU Bxp A 239 ? 18.311 37.321 63.571 1 41.5 ? 466 B 1
+ATOM 3906 O O . GLU Bxp A 239 ? 17.745 36.849 62.584 1 40.91 ? 466 B 1
+ATOM 3907 C CB . GLU Bxp A 239 ? 19.338 35.728 65.156 1 43.84 ? 466 B 1
+ATOM 3908 N N . LYS Bxp A 240 ? 17.808 38.316 64.297 1 40.32 ? 467 B 1
+ATOM 3909 C CA . LYS Bxp A 240 ? 16.489 38.866 63.991 1 38.55 ? 467 B 1
+ATOM 3910 C C . LYS Bxp A 240 ? 16.549 39.699 62.695 1 37.4 ? 467 B 1
+ATOM 3911 O O . LYS Bxp A 240 ? 15.567 39.731 61.909 1 36.8 ? 467 B 1
+ATOM 3912 C CB . LYS Bxp A 240 ? 15.915 39.653 65.197 1 38.24 ? 467 B 1
+ATOM 3913 N N . VAL Bxp A 241 ? 17.704 40.33 62.465 1 35.32 ? 468 B 1
+ATOM 3914 C CA . VAL Bxp A 241 ? 17.909 41.07 61.235 1 34.47 ? 468 B 1
+ATOM 3915 C C . VAL Bxp A 241 ? 18.045 40.096 60.041 1 34.93 ? 468 B 1
+ATOM 3916 O O . VAL Bxp A 241 ? 17.511 40.352 58.978 1 34.57 ? 468 B 1
+ATOM 3917 C CB . VAL Bxp A 241 ? 19.067 42.132 61.337 1 34.35 ? 468 B 1
+ATOM 3918 C CG1 . VAL Bxp A 241 ? 19.352 42.826 59.944 1 30.9 ? 468 B 1
+ATOM 3919 C CG2 . VAL Bxp A 241 ? 18.754 43.171 62.407 1 30.36 ? 468 B 1
+ATOM 3920 N N . TYR Bxp A 242 ? 18.705 38.958 60.253 1 35.26 ? 469 B 1
+ATOM 3921 C CA . TYR Bxp A 242 ? 18.969 38.025 59.181 1 34.91 ? 469 B 1
+ATOM 3922 C C . TYR Bxp A 242 ? 17.691 37.292 58.789 1 36.71 ? 469 B 1
+ATOM 3923 O O . TYR Bxp A 242 ? 17.422 37.05 57.574 1 36.03 ? 469 B 1
+ATOM 3924 C CB . TYR Bxp A 242 ? 20.061 37.059 59.575 1 32.84 ? 469 B 1
+ATOM 3925 C CG . TYR Bxp A 242 ? 20.372 36.056 58.494 1 33.32 ? 469 B 1
+ATOM 3926 C CD1 . TYR Bxp A 242 ? 20.882 36.48 57.26 1 28.77 ? 469 B 1
+ATOM 3927 C CD2 . TYR Bxp A 242 ? 20.151 34.665 58.694 1 31.16 ? 469 B 1
+ATOM 3928 C CE1 . TYR Bxp A 242 ? 21.161 35.602 56.289 1 27.5 ? 469 B 1
+ATOM 3929 C CE2 . TYR Bxp A 242 ? 20.449 33.756 57.719 1 28.23 ? 469 B 1
+ATOM 3930 C CZ . TYR Bxp A 242 ? 20.975 34.233 56.5 1 31.84 ? 469 B 1
+ATOM 3931 O OH . TYR Bxp A 242 ? 21.279 33.366 55.435 1 31.58 ? 469 B 1
+ATOM 3932 N N . GLU Bxp A 243 ? 16.919 36.938 59.819 1 37.45 ? 470 B 1
+ATOM 3933 C CA . GLU Bxp A 243 ? 15.557 36.387 59.717 1 39.87 ? 470 B 1
+ATOM 3934 C C . GLU Bxp A 243 ? 14.663 37.242 58.823 1 38.45 ? 470 B 1
+ATOM 3935 O O . GLU Bxp A 243 ? 13.956 36.736 57.962 1 40.29 ? 470 B 1
+ATOM 3936 C CB . GLU Bxp A 243 ? 14.951 36.297 61.139 1 39.49 ? 470 B 1
+ATOM 3937 C CG . GLU Bxp A 243 ? 13.561 35.641 61.217 1 44.35 ? 470 B 1
+ATOM 3938 C CD . GLU Bxp A 243 ? 12.975 35.501 62.669 1 45.86 ? 470 B 1
+ATOM 3939 O OE1 . GLU Bxp A 243 ? 13.626 35.936 63.713 1 47.87 ? 470 B 1
+ATOM 3940 O OE2 . GLU Bxp A 243 ? 11.836 34.934 62.719 1 50.08 ? 470 B 1
+ATOM 3941 N N . LEU Bxp A 244 ? 14.719 38.538 59.058 1 38.11 ? 471 B 1
+ATOM 3942 C CA . LEU Bxp A 244 ? 14.186 39.576 58.225 1 38.16 ? 471 B 1
+ATOM 3943 C C . LEU Bxp A 244 ? 14.719 39.58 56.792 1 37.19 ? 471 B 1
+ATOM 3944 O O . LEU Bxp A 244 ? 13.907 39.628 55.865 1 37.27 ? 471 B 1
+ATOM 3945 C CB . LEU Bxp A 244 ? 14.468 40.916 58.905 1 39.37 ? 471 B 1
+ATOM 3946 C CG . LEU Bxp A 244 ? 13.279 41.832 59.221 1 42.12 ? 471 B 1
+ATOM 3947 C CD1 . LEU Bxp A 244 ? 11.916 41.124 59.3 1 40.42 ? 471 B 1
+ATOM 3948 C CD2 . LEU Bxp A 244 ? 13.574 42.584 60.502 1 42.12 ? 471 B 1
+ATOM 3949 N N . MET Bxp A 245 ? 16.046 39.496 56.585 1 35.51 ? 472 B 1
+ATOM 3950 C CA . MET Bxp A 245 ? 16.579 39.322 55.231 1 34.65 ? 472 B 1
+ATOM 3951 C C . MET Bxp A 245 ? 15.999 38.096 54.574 1 33.76 ? 472 B 1
+ATOM 3952 O O . MET Bxp A 245 ? 15.643 38.116 53.39 1 33.55 ? 472 B 1
+ATOM 3953 C CB . MET Bxp A 245 ? 18.083 39.14 55.212 1 34.92 ? 472 B 1
+ATOM 3954 C CG . MET Bxp A 245 ? 18.903 40.253 55.737 1 36.23 ? 472 B 1
+ATOM 3955 S SD . MET Bxp A 245 ? 20.611 39.816 55.351 1 38.78 ? 472 B 1
+ATOM 3956 C CE . MET Bxp A 245 ? 21.375 40.742 56.664 1 32.88 ? 472 B 1
+ATOM 3957 N N . ARG Bxp A 246 ? 15.92 37.008 55.342 1 33.74 ? 473 B 1
+ATOM 3958 C CA . ARG Bxp A 246 ? 15.443 35.713 54.835 1 33.03 ? 473 B 1
+ATOM 3959 C C . ARG Bxp A 246 ? 14.005 35.719 54.356 1 32.55 ? 473 B 1
+ATOM 3960 O O . ARG Bxp A 246 ? 13.647 34.969 53.449 1 32.14 ? 473 B 1
+ATOM 3961 C CB . ARG Bxp A 246 ? 15.653 34.623 55.878 1 33.94 ? 473 B 1
+ATOM 3962 C CG . ARG Bxp A 246 ? 17.109 34.09 55.873 1 35.27 ? 473 B 1
+ATOM 3963 C CD . ARG Bxp A 246 ? 17.399 33.592 54.454 1 36.05 ? 473 B 1
+ATOM 3964 N NE . ARG Bxp A 246 ? 18.577 32.805 54.473 1 42.02 ? 473 B 1
+ATOM 3965 C CZ . ARG Bxp A 246 ? 18.648 31.5 54.22 1 45.88 ? 473 B 1
+ATOM 3966 N NH1 . ARG Bxp A 246 ? 17.575 30.782 53.872 1 39.43 ? 473 B 1
+ATOM 3967 N NH2 . ARG Bxp A 246 ? 19.853 30.921 54.292 1 47.32 ? 473 B 1
+ATOM 3968 N N . ALA Bxp A 247 ? 13.188 36.58 54.966 1 31.63 ? 474 B 1
+ATOM 3969 C CA . ALA Bxp A 247 ? 11.765 36.667 54.637 1 29.88 ? 474 B 1
+ATOM 3970 C C . ALA Bxp A 247 ? 11.602 37.575 53.431 1 28.44 ? 474 B 1
+ATOM 3971 O O . ALA Bxp A 247 ? 10.75 37.33 52.544 1 27.62 ? 474 B 1
+ATOM 3972 C CB . ALA Bxp A 247 ? 11.015 37.196 55.846 1 31.67 ? 474 B 1
+ATOM 3973 N N . CYS Bxp A 248 ? 12.498 38.572 53.35 1 27.46 ? 475 B 1
+ATOM 3974 C CA . CYS Bxp A 248 ? 12.67 39.442 52.135 1 26.36 ? 475 B 1
+ATOM 3975 C C . CYS Bxp A 248 ? 12.987 38.647 50.876 1 26.47 ? 475 B 1
+ATOM 3976 O O . CYS Bxp A 248 ? 12.495 38.913 49.776 1 25.48 ? 475 B 1
+ATOM 3977 C CB . CYS Bxp A 248 ? 13.723 40.512 52.4 1 25.91 ? 475 B 1
+ATOM 3978 S SG . CYS Bxp A 248 ? 13.157 41.801 53.561 1 26.78 ? 475 B 1
+ATOM 3979 N N . TRP Bxp A 249 ? 13.766 37.601 51.078 1 28.5 ? 476 B 1
+ATOM 3980 C CA . TRP Bxp A 249 ? 14.155 36.653 50.042 1 29 ? 476 B 1
+ATOM 3981 C C . TRP Bxp A 249 ? 13.262 35.388 49.907 1 31.32 ? 476 B 1
+ATOM 3982 O O . TRP Bxp A 249 ? 13.696 34.366 49.373 1 33.41 ? 476 B 1
+ATOM 3983 C CB . TRP Bxp A 249 ? 15.613 36.237 50.314 1 26.62 ? 476 B 1
+ATOM 3984 C CG . TRP Bxp A 249 ? 16.535 37.361 50.361 1 24.75 ? 476 B 1
+ATOM 3985 C CD1 . TRP Bxp A 249 ? 16.371 38.594 49.76 1 22.95 ? 476 B 1
+ATOM 3986 C CD2 . TRP Bxp A 249 ? 17.808 37.409 51.041 1 25.57 ? 476 B 1
+ATOM 3987 N NE1 . TRP Bxp A 249 ? 17.466 39.383 50.006 1 24.78 ? 476 B 1
+ATOM 3988 C CE2 . TRP Bxp A 249 ? 18.353 38.684 50.807 1 23.98 ? 476 B 1
+ATOM 3989 C CE3 . TRP Bxp A 249 ? 18.563 36.472 51.798 1 25.98 ? 476 B 1
+ATOM 3990 C CZ2 . TRP Bxp A 249 ? 19.6 39.046 51.303 1 23.86 ? 476 B 1
+ATOM 3991 C CZ3 . TRP Bxp A 249 ? 19.794 36.842 52.295 1 23.29 ? 476 B 1
+ATOM 3992 C CH2 . TRP Bxp A 249 ? 20.307 38.102 52.036 1 24.64 ? 476 B 1
+ATOM 3993 N N . GLN Bxp A 250 ? 12.024 35.413 50.355 1 33.13 ? 477 B 1
+ATOM 3994 C CA . GLN Bxp A 250 ? 11.099 34.35 49.907 1 34.4 ? 477 B 1
+ATOM 3995 C C . GLN Bxp A 250 ? 10.926 34.285 48.379 1 35.12 ? 477 B 1
+ATOM 3996 O O . GLN Bxp A 250 ? 10.732 35.32 47.7 1 36.18 ? 477 B 1
+ATOM 3997 C CB . GLN Bxp A 250 ? 9.708 34.467 50.604 1 34.29 ? 477 B 1
+ATOM 3998 C CG . GLN Bxp A 250 ? 9.702 34.053 52.048 1 35.07 ? 477 B 1
+ATOM 3999 C CD . GLN Bxp A 250 ? 10.057 32.582 52.268 1 39.98 ? 477 B 1
+ATOM 4000 O OE1 . GLN Bxp A 250 ? 9.56 31.667 51.57 1 42.02 ? 477 B 1
+ATOM 4001 N NE2 . GLN Bxp A 250 ? 10.918 32.339 53.245 1 39.75 ? 477 B 1
+ATOM 4002 N N . TRP Bxp A 251 ? 10.944 33.063 47.849 1 35.95 ? 478 B 1
+ATOM 4003 C CA . TRP Bxp A 251 ? 10.799 32.818 46.434 1 37.4 ? 478 B 1
+ATOM 4004 C C . TRP Bxp A 251 ? 9.554 33.477 45.821 1 38.26 ? 478 B 1
+ATOM 4005 O O . TRP Bxp A 251 ? 9.682 34.179 44.795 1 38.2 ? 478 B 1
+ATOM 4006 C CB . TRP Bxp A 251 ? 10.815 31.305 46.163 1 38.1 ? 478 B 1
+ATOM 4007 C CG . TRP Bxp A 251 ? 10.755 30.957 44.681 1 39.56 ? 478 B 1
+ATOM 4008 C CD1 . TRP Bxp A 251 ? 9.656 30.474 43.951 1 39.64 ? 478 B 1
+ATOM 4009 C CD2 . TRP Bxp A 251 ? 11.837 31.05 43.74 1 40.96 ? 478 B 1
+ATOM 4010 N NE1 . TRP Bxp A 251 ? 10.012 30.289 42.614 1 39.22 ? 478 B 1
+ATOM 4011 C CE2 . TRP Bxp A 251 ? 11.341 30.607 42.467 1 39.77 ? 478 B 1
+ATOM 4012 C CE3 . TRP Bxp A 251 ? 13.186 31.44 43.844 1 41.77 ? 478 B 1
+ATOM 4013 C CZ2 . TRP Bxp A 251 ? 12.126 30.591 41.345 1 38.35 ? 478 B 1
+ATOM 4014 C CZ3 . TRP Bxp A 251 ? 13.979 31.391 42.694 1 39.06 ? 478 B 1
+ATOM 4015 C CH2 . TRP Bxp A 251 ? 13.438 30.984 41.474 1 38.92 ? 478 B 1
+ATOM 4016 N N . ASN Bxp A 252 ? 8.375 33.218 46.436 1 39.45 ? 479 B 1
+ATOM 4017 C CA . ASN Bxp A 252 ? 7.041 33.777 46.037 1 38.5 ? 479 B 1
+ATOM 4018 C C . ASN Bxp A 252 ? 6.907 35.142 46.637 1 36.98 ? 479 B 1
+ATOM 4019 O O . ASN Bxp A 252 ? 7.124 35.286 47.832 1 36.41 ? 479 B 1
+ATOM 4020 C CB . ASN Bxp A 252 ? 5.889 32.875 46.532 1 39.79 ? 479 B 1
+ATOM 4021 C CG . ASN Bxp A 252 ? 4.432 33.363 46.097 1 43.83 ? 479 B 1
+ATOM 4022 O OD1 . ASN Bxp A 252 ? 3.413 32.832 46.627 1 52.12 ? 479 B 1
+ATOM 4023 N ND2 . ASN Bxp A 252 ? 4.327 34.31 45.144 1 48.66 ? 479 B 1
+ATOM 4024 N N . PRO Bxp A 253 ? 6.663 36.17 45.795 1 36.42 ? 480 B 1
+ATOM 4025 C CA . PRO Bxp A 253 ? 6.596 37.486 46.354 1 36.3 ? 480 B 1
+ATOM 4026 C C . PRO Bxp A 253 ? 5.53 37.657 47.455 1 38.05 ? 480 B 1
+ATOM 4027 O O . PRO Bxp A 253 ? 5.808 38.349 48.471 1 39.01 ? 480 B 1
+ATOM 4028 C CB . PRO Bxp A 253 ? 6.4 38.409 45.112 1 36.11 ? 480 B 1
+ATOM 4029 C CG . PRO Bxp A 253 ? 6.022 37.522 43.988 1 34.96 ? 480 B 1
+ATOM 4030 C CD . PRO Bxp A 253 ? 6.571 36.18 44.31 1 35.32 ? 480 B 1
+ATOM 4031 N N . SER Bxp A 254 ? 4.374 36.99 47.316 1 38.08 ? 481 B 1
+ATOM 4032 C CA . SER Bxp A 254 ? 3.321 37.081 48.326 1 38.26 ? 481 B 1
+ATOM 4033 C C . SER Bxp A 254 ? 3.7 36.457 49.651 1 38.24 ? 481 B 1
+ATOM 4034 O O . SER Bxp A 254 ? 3.034 36.722 50.663 1 39.13 ? 481 B 1
+ATOM 4035 C CB . SER Bxp A 254 ? 1.972 36.558 47.829 1 38.69 ? 481 B 1
+ATOM 4036 O OG . SER Bxp A 254 ? 2.104 35.254 47.293 1 42.3 ? 481 B 1
+ATOM 4037 N N . ASP Bxp A 255 ? 4.789 35.698 49.698 1 36.56 ? 482 B 1
+ATOM 4038 C CA . ASP Bxp A 255 ? 5.252 35.22 50.98 1 36.46 ? 482 B 1
+ATOM 4039 C C . ASP Bxp A 255 ? 6.138 36.234 51.683 1 35.75 ? 482 B 1
+ATOM 4040 O O . ASP Bxp A 255 ? 6.559 36.007 52.815 1 36.69 ? 482 B 1
+ATOM 4041 C CB . ASP Bxp A 255 ? 5.995 33.889 50.838 1 37.52 ? 482 B 1
+ATOM 4042 C CG . ASP Bxp A 255 ? 5.056 32.723 50.535 1 39.75 ? 482 B 1
+ATOM 4043 O OD1 . ASP Bxp A 255 ? 3.956 32.676 51.115 1 42.83 ? 482 B 1
+ATOM 4044 O OD2 . ASP Bxp A 255 ? 5.405 31.865 49.713 1 44.29 ? 482 B 1
+ATOM 4045 N N . ARG Bxp A 256 ? 6.452 37.343 51.021 1 33.83 ? 483 B 1
+ATOM 4046 C CA . ARG Bxp A 256 ? 7.422 38.306 51.602 1 32.53 ? 483 B 1
+ATOM 4047 C C . ARG Bxp A 256 ? 6.658 39.348 52.433 1 31.31 ? 483 B 1
+ATOM 4048 O O . ARG Bxp A 256 ? 5.584 39.776 52.007 1 30.78 ? 483 B 1
+ATOM 4049 C CB . ARG Bxp A 256 ? 8.264 39.048 50.471 1 32.22 ? 483 B 1
+ATOM 4050 C CG . ARG Bxp A 256 ? 9.017 38.145 49.523 1 29.81 ? 483 B 1
+ATOM 4051 C CD . ARG Bxp A 256 ? 9.694 38.872 48.376 1 31.39 ? 483 B 1
+ATOM 4052 N NE . ARG Bxp A 256 ? 9.969 37.865 47.38 1 32.38 ? 483 B 1
+ATOM 4053 C CZ . ARG Bxp A 256 ? 9.984 38.019 46.07 1 30.02 ? 483 B 1
+ATOM 4054 N NH1 . ARG Bxp A 256 ? 9.787 39.2 45.495 1 29.93 ? 483 B 1
+ATOM 4055 N NH2 . ARG Bxp A 256 ? 10.18 36.936 45.342 1 29.03 ? 483 B 1
+ATOM 4056 N N . PRO Bxp A 257 ? 7.275 39.856 53.515 1 30.68 ? 484 B 1
+ATOM 4057 C CA . PRO Bxp A 257 ? 6.624 40.819 54.353 1 30.95 ? 484 B 1
+ATOM 4058 C C . PRO Bxp A 257 ? 6.422 42.114 53.607 1 31.95 ? 484 B 1
+ATOM 4059 O O . PRO Bxp A 257 ? 7.039 42.342 52.574 1 33.01 ? 484 B 1
+ATOM 4060 C CB . PRO Bxp A 257 ? 7.583 41.016 55.523 1 30.15 ? 484 B 1
+ATOM 4061 C CG . PRO Bxp A 257 ? 8.908 40.517 55.032 1 31.43 ? 484 B 1
+ATOM 4062 C CD . PRO Bxp A 257 ? 8.652 39.555 53.954 1 30.85 ? 484 B 1
+ATOM 4063 N N . SER Bxp A 258 ? 5.512 42.934 54.12 1 32.14 ? 485 B 1
+ATOM 4064 C CA . SER Bxp A 258 ? 5.222 44.242 53.579 1 31.64 ? 485 B 1
+ATOM 4065 C C . SER Bxp A 258 ? 6.295 45.178 54.147 1 30.47 ? 485 B 1
+ATOM 4066 O O . SER Bxp A 258 ? 6.896 44.872 55.216 1 29.48 ? 485 B 1
+ATOM 4067 C CB . SER Bxp A 258 ? 3.769 44.661 54.008 1 30.52 ? 485 B 1
+ATOM 4068 O OG . SER Bxp A 258 ? 3.707 44.916 55.435 1 33.18 ? 485 B 1
+ATOM 4069 N N . PHE Bxp A 259 ? 6.509 46.34 53.519 1 29.61 ? 486 B 1
+ATOM 4070 C CA . PHE Bxp A 259 ? 7.356 47.32 54.22 1 29.6 ? 486 B 1
+ATOM 4071 C C . PHE Bxp A 259 ? 6.801 47.895 55.599 1 29.85 ? 486 B 1
+ATOM 4072 O O . PHE Bxp A 259 ? 7.607 48.294 56.48 1 30.65 ? 486 B 1
+ATOM 4073 C CB . PHE Bxp A 259 ? 7.811 48.443 53.288 1 29.8 ? 486 B 1
+ATOM 4074 C CG . PHE Bxp A 259 ? 8.85 48.034 52.25 1 30.82 ? 486 B 1
+ATOM 4075 C CD1 . PHE Bxp A 259 ? 10.157 47.705 52.629 1 29.83 ? 486 B 1
+ATOM 4076 C CD2 . PHE Bxp A 259 ? 8.521 48.008 50.897 1 30.64 ? 486 B 1
+ATOM 4077 C CE1 . PHE Bxp A 259 ? 11.093 47.363 51.701 1 28.19 ? 486 B 1
+ATOM 4078 C CE2 . PHE Bxp A 259 ? 9.473 47.638 49.944 1 31.72 ? 486 B 1
+ATOM 4079 C CZ . PHE Bxp A 259 ? 10.766 47.332 50.354 1 30.07 ? 486 B 1
+ATOM 4080 N N . ALA Bxp A 260 ? 5.478 48.03 55.738 1 28.89 ? 487 B 1
+ATOM 4081 C CA . ALA Bxp A 260 ? 4.803 48.267 57.075 1 29.6 ? 487 B 1
+ATOM 4082 C C . ALA Bxp A 260 ? 5.219 47.27 58.103 1 28.96 ? 487 B 1
+ATOM 4083 O O . ALA Bxp A 260 ? 5.66 47.645 59.154 1 28.46 ? 487 B 1
+ATOM 4084 C CB . ALA Bxp A 260 ? 3.232 48.228 56.941 1 29.02 ? 487 B 1
+ATOM 4085 N N . GLU Bxp A 261 ? 5.114 45.976 57.785 1 31.2 ? 488 B 1
+ATOM 4086 C CA . GLU Bxp A 261 ? 5.633 44.949 58.707 1 32.43 ? 488 B 1
+ATOM 4087 C C . GLU Bxp A 261 ? 7.103 45.132 59.045 1 33.47 ? 488 B 1
+ATOM 4088 O O . GLU Bxp A 261 ? 7.481 45.179 60.241 1 35.07 ? 488 B 1
+ATOM 4089 C CB . GLU Bxp A 261 ? 5.421 43.577 58.123 1 33.05 ? 488 B 1
+ATOM 4090 C CG . GLU Bxp A 261 ? 3.98 43.147 58.071 1 37.08 ? 488 B 1
+ATOM 4091 C CD . GLU Bxp A 261 ? 3.752 41.985 57.107 1 44.97 ? 488 B 1
+ATOM 4092 O OE1 . GLU Bxp A 261 ? 4.4 40.941 57.227 1 46.93 ? 488 B 1
+ATOM 4093 O OE2 . GLU Bxp A 261 ? 2.933 42.122 56.184 1 52.94 ? 488 B 1
+ATOM 4094 N N . ILE Bxp A 262 ? 7.932 45.257 57.985 1 33.46 ? 489 B 1
+ATOM 4095 C CA . ILE Bxp A 262 ? 9.374 45.475 58.093 1 31.92 ? 489 B 1
+ATOM 4096 C C . ILE Bxp A 262 ? 9.695 46.67 58.947 1 32.87 ? 489 B 1
+ATOM 4097 O O . ILE Bxp A 262 ? 10.512 46.559 59.892 1 31.88 ? 489 B 1
+ATOM 4098 C CB . ILE Bxp A 262 ? 10.114 45.535 56.688 1 31.15 ? 489 B 1
+ATOM 4099 C CG1 . ILE Bxp A 262 ? 10.102 44.158 56.052 1 30.3 ? 489 B 1
+ATOM 4100 C CG2 . ILE Bxp A 262 ? 11.55 45.933 56.863 1 27.44 ? 489 B 1
+ATOM 4101 C CD1 . ILE Bxp A 262 ? 10.154 44.14 54.53 1 29.82 ? 489 B 1
+ATOM 4102 N N . HIS Bxp A 263 ? 9.095 47.819 58.626 1 34.66 ? 490 B 1
+ATOM 4103 C CA . HIS Bxp A 263 ? 9.371 49.026 59.43 1 37.24 ? 490 B 1
+ATOM 4104 C C . HIS Bxp A 263 ? 8.943 48.801 60.896 1 38.7 ? 490 B 1
+ATOM 4105 O O . HIS Bxp A 263 ? 9.726 49.083 61.827 1 39.52 ? 490 B 1
+ATOM 4106 C CB . HIS Bxp A 263 ? 8.729 50.298 58.843 1 38.08 ? 490 B 1
+ATOM 4107 C CG . HIS Bxp A 263 ? 8.982 51.535 59.668 1 41.18 ? 490 B 1
+ATOM 4108 N ND1 . HIS Bxp A 263 ? 10.249 52.035 59.905 1 45.66 ? 490 B 1
+ATOM 4109 C CD2 . HIS Bxp A 263 ? 8.135 52.361 60.321 1 41.72 ? 490 B 1
+ATOM 4110 C CE1 . HIS Bxp A 263 ? 10.173 53.115 60.667 1 42.86 ? 490 B 1
+ATOM 4111 N NE2 . HIS Bxp A 263 ? 8.901 53.328 60.939 1 45.27 ? 490 B 1
+ATOM 4112 N N . GLN Bxp A 264 ? 7.731 48.273 61.111 1 39.51 ? 491 B 1
+ATOM 4113 C CA . GLN Bxp A 264 ? 7.333 47.843 62.478 1 40.4 ? 491 B 1
+ATOM 4114 C C . GLN Bxp A 264 ? 8.427 47.006 63.15 1 40.18 ? 491 B 1
+ATOM 4115 O O . GLN Bxp A 264 ? 8.868 47.378 64.227 1 39.55 ? 491 B 1
+ATOM 4116 C CB . GLN Bxp A 264 ? 5.973 47.113 62.507 1 40.09 ? 491 B 1
+ATOM 4117 N N . ALA Bxp A 265 ? 8.883 45.921 62.496 1 40.45 ? 492 B 1
+ATOM 4118 C CA . ALA Bxp A 265 ? 9.929 45.031 63.065 1 40.88 ? 492 B 1
+ATOM 4119 C C . ALA Bxp A 265 ? 11.159 45.807 63.476 1 42.24 ? 492 B 1
+ATOM 4120 O O . ALA Bxp A 265 ? 11.641 45.676 64.603 1 42.96 ? 492 B 1
+ATOM 4121 C CB . ALA Bxp A 265 ? 10.31 43.906 62.117 1 39.4 ? 492 B 1
+ATOM 4122 N N . PHE Bxp A 266 ? 11.663 46.651 62.577 1 43.85 ? 493 B 1
+ATOM 4123 C CA . PHE Bxp A 266 ? 12.851 47.426 62.885 1 44.61 ? 493 B 1
+ATOM 4124 C C . PHE Bxp A 266 ? 12.669 48.441 63.945 1 45.62 ? 493 B 1
+ATOM 4125 O O . PHE Bxp A 266 ? 13.61 48.684 64.733 1 47.06 ? 493 B 1
+ATOM 4126 C CB . PHE Bxp A 266 ? 13.412 48.132 61.638 1 44.77 ? 493 B 1
+ATOM 4127 C CG . PHE Bxp A 266 ? 14.27 47.267 60.823 1 41.95 ? 493 B 1
+ATOM 4128 C CD1 . PHE Bxp A 266 ? 15.519 46.953 61.239 1 39.2 ? 493 B 1
+ATOM 4129 C CD2 . PHE Bxp A 266 ? 13.806 46.74 59.631 1 41.28 ? 493 B 1
+ATOM 4130 C CE1 . PHE Bxp A 266 ? 16.326 46.124 60.459 1 41.96 ? 493 B 1
+ATOM 4131 C CE2 . PHE Bxp A 266 ? 14.59 45.93 58.894 1 37.98 ? 493 B 1
+ATOM 4132 C CZ . PHE Bxp A 266 ? 15.85 45.61 59.31 1 38.99 ? 493 B 1
+ATOM 4133 N N . GLU Bxp A 267 ? 11.52 49.11 63.94 1 47.01 ? 494 B 1
+ATOM 4134 C CA . GLU Bxp A 267 ? 11.317 50.206 64.916 1 47.96 ? 494 B 1
+ATOM 4135 C C . GLU Bxp A 267 ? 11.423 49.581 66.34 1 48.44 ? 494 B 1
+ATOM 4136 O O . GLU Bxp A 267 ? 12.153 50.077 67.186 1 48.93 ? 494 B 1
+ATOM 4137 C CB . GLU Bxp A 267 ? 10.014 51.018 64.656 1 47.36 ? 494 B 1
+ATOM 4138 C CG . GLU Bxp A 267 ? 10.153 52.581 64.696 1 48.3 ? 494 B 1
+ATOM 4139 N N . THR Bxp A 268 ? 10.746 48.469 66.578 1 48.8 ? 495 B 1
+ATOM 4140 C CA . THR Bxp A 268 ? 10.897 47.782 67.844 1 50.09 ? 495 B 1
+ATOM 4141 C C . THR Bxp A 268 ? 12.391 47.661 68.24 1 52.09 ? 495 B 1
+ATOM 4142 O O . THR Bxp A 268 ? 12.798 48.202 69.291 1 52.82 ? 495 B 1
+ATOM 4143 C CB . THR Bxp A 268 ? 10.227 46.401 67.772 1 50.08 ? 495 B 1
+ATOM 4144 O OG1 . THR Bxp A 268 ? 8.84 46.564 67.429 1 48.36 ? 495 B 1
+ATOM 4145 C CG2 . THR Bxp A 268 ? 10.384 45.639 69.065 1 49 ? 495 B 1
+ATOM 4146 N N . MET Bxp A 269 ? 13.199 46.999 67.386 1 52.95 ? 496 B 1
+ATOM 4147 C CA . MET Bxp A 269 ? 14.603 46.643 67.683 1 53.2 ? 496 B 1
+ATOM 4148 C C . MET Bxp A 269 ? 15.529 47.85 67.972 1 54.68 ? 496 B 1
+ATOM 4149 O O . MET Bxp A 269 ? 16.548 47.709 68.678 1 54.08 ? 496 B 1
+ATOM 4150 C CB . MET Bxp A 269 ? 15.212 45.824 66.516 1 53.56 ? 496 B 1
+ATOM 4151 C CG . MET Bxp A 269 ? 14.602 44.443 66.216 1 52.1 ? 496 B 1
+ATOM 4152 S SD . MET Bxp A 269 ? 15.508 43.52 64.899 1 50.26 ? 496 B 1
+ATOM 4153 C CE . MET Bxp A 269 ? 14.44 43.776 63.513 1 47.92 ? 496 B 1
+ATOM 4154 N N . PHE Bxp A 270 ? 15.207 49.003 67.355 1 56.48 ? 497 B 1
+ATOM 4155 C CA . PHE Bxp A 270 ? 15.959 50.28 67.507 1 57.08 ? 497 B 1
+ATOM 4156 C C . PHE Bxp A 270 ? 15.624 50.97 68.851 1 58.83 ? 497 B 1
+ATOM 4157 O O . PHE Bxp A 270 ? 16.332 51.898 69.31 1 58.9 ? 497 B 1
+ATOM 4158 C CB . PHE Bxp A 270 ? 15.764 51.208 66.285 1 56.01 ? 497 B 1
+ATOM 4159 C CG . PHE Bxp A 270 ? 16.332 52.617 66.47 1 54.1 ? 497 B 1
+ATOM 4160 C CD1 . PHE Bxp A 270 ? 17.714 52.833 66.533 1 51.3 ? 497 B 1
+ATOM 4161 C CD2 . PHE Bxp A 270 ? 15.468 53.729 66.565 1 52.32 ? 497 B 1
+ATOM 4162 C CE1 . PHE Bxp A 270 ? 18.247 54.153 66.709 1 52.54 ? 497 B 1
+ATOM 4163 C CE2 . PHE Bxp A 270 ? 15.97 55.052 66.737 1 52.87 ? 497 B 1
+ATOM 4164 C CZ . PHE Bxp A 270 ? 17.371 55.266 66.808 1 54.47 ? 497 B 1
+ATOM 4165 N N . GLN Bxp A 271 ? 14.558 50.469 69.479 1 60.64 ? 498 B 1
+ATOM 4166 C CA . GLN Bxp A 271 ? 14.271 50.695 70.895 1 62.33 ? 498 B 1
+ATOM 4167 C C . GLN Bxp A 271 ? 15.034 49.729 71.846 1 62.34 ? 498 B 1
+ATOM 4168 O O . GLN Bxp A 271 ? 15.026 48.491 71.713 1 61.72 ? 498 B 1
+ATOM 4169 C CB . GLN Bxp A 271 ? 12.753 50.647 71.116 1 63.56 ? 498 B 1
+ATOM 4170 C CG . GLN Bxp A 271 ? 11.953 51.539 70.115 1 66.62 ? 498 B 1
+ATOM 4171 C CD . GLN Bxp A 271 ? 12.381 53.023 70.145 1 71.29 ? 498 B 1
+ATOM 4172 O OE1 . GLN Bxp A 271 ? 12.946 53.506 71.148 1 71.7 ? 498 B 1
+ATOM 4173 N NE2 . GLN Bxp A 271 ? 12.102 53.751 69.046 1 71.24 ? 498 B 1
+ATOM 4174 N N . ASP Cxp A 6 ? 73.781 72.027 9.798 1 64.84 ? 233 C 1
+ATOM 4175 C CA . ASP Cxp A 6 ? 72.825 71.554 10.835 1 64.42 ? 233 C 1
+ATOM 4176 C C . ASP Cxp A 6 ? 73.606 70.949 12.006 1 63.16 ? 233 C 1
+ATOM 4177 O O . ASP Cxp A 6 ? 74.568 70.223 11.794 1 63.08 ? 233 C 1
+ATOM 4178 C CB . ASP Cxp A 6 ? 71.884 70.519 10.212 1 64.85 ? 233 C 1
+ATOM 4179 C CG . ASP Cxp A 6 ? 70.543 70.418 10.932 1 66.78 ? 233 C 1
+ATOM 4180 O OD1 . ASP Cxp A 6 ? 70.429 70.867 12.098 1 69 ? 233 C 1
+ATOM 4181 O OD2 . ASP Cxp A 6 ? 69.588 69.862 10.329 1 68.69 ? 233 C 1
+ATOM 4182 N N . LYS Cxp A 7 ? 73.23 71.292 13.239 1 61.82 ? 234 C 1
+ATOM 4183 C CA . LYS Cxp A 7 ? 73.74 70.577 14.413 1 60.19 ? 234 C 1
+ATOM 4184 C C . LYS Cxp A 7 ? 73.393 69.09 14.271 1 57.87 ? 234 C 1
+ATOM 4185 O O . LYS Cxp A 7 ? 74.246 68.226 14.437 1 57.3 ? 234 C 1
+ATOM 4186 C CB . LYS Cxp A 7 ? 73.189 71.17 15.737 1 61.06 ? 234 C 1
+ATOM 4187 C CG . LYS Cxp A 7 ? 71.679 71.509 15.739 1 61.8 ? 234 C 1
+ATOM 4188 C CD . LYS Cxp A 7 ? 71.03 71.348 17.133 1 61.16 ? 234 C 1
+ATOM 4189 C CE . LYS Cxp A 7 ? 69.641 72.031 17.165 1 63.73 ? 234 C 1
+ATOM 4190 N NZ . LYS Cxp A 7 ? 69.003 72.139 18.545 1 64.27 ? 234 C 1
+ATOM 4191 N N . TRP Cxp A 8 ? 72.139 68.83 13.902 1 55.72 ? 235 C 1
+ATOM 4192 C CA . TRP Cxp A 8 ? 71.568 67.485 13.678 1 53.51 ? 235 C 1
+ATOM 4193 C C . TRP Cxp A 8 ? 72.338 66.569 12.718 1 53.6 ? 235 C 1
+ATOM 4194 O O . TRP Cxp A 8 ? 72.314 65.325 12.86 1 53.22 ? 235 C 1
+ATOM 4195 C CB . TRP Cxp A 8 ? 70.144 67.639 13.168 1 51.37 ? 235 C 1
+ATOM 4196 C CG . TRP Cxp A 8 ? 69.197 68.178 14.209 1 49.21 ? 235 C 1
+ATOM 4197 C CD1 . TRP Cxp A 8 ? 68.545 69.366 14.179 1 47.11 ? 235 C 1
+ATOM 4198 C CD2 . TRP Cxp A 8 ? 68.808 67.533 15.438 1 47.94 ? 235 C 1
+ATOM 4199 N NE1 . TRP Cxp A 8 ? 67.765 69.513 15.307 1 47.9 ? 235 C 1
+ATOM 4200 C CE2 . TRP Cxp A 8 ? 67.89 68.39 16.085 1 47.24 ? 235 C 1
+ATOM 4201 C CE3 . TRP Cxp A 8 ? 69.111 66.291 16.033 1 47.66 ? 235 C 1
+ATOM 4202 C CZ2 . TRP Cxp A 8 ? 67.29 68.063 17.312 1 46.84 ? 235 C 1
+ATOM 4203 C CZ3 . TRP Cxp A 8 ? 68.51 65.976 17.249 1 47.65 ? 235 C 1
+ATOM 4204 C CH2 . TRP Cxp A 8 ? 67.618 66.862 17.876 1 46.56 ? 235 C 1
+ATOM 4205 N N . GLU Cxp A 9 ? 73.017 67.196 11.754 1 53.59 ? 236 C 1
+ATOM 4206 C CA . GLU Cxp A 9 ? 73.644 66.525 10.612 1 53.79 ? 236 C 1
+ATOM 4207 C C . GLU Cxp A 9 ? 74.878 65.819 11.022 1 53.92 ? 236 C 1
+ATOM 4208 O O . GLU Cxp A 9 ? 75.68 66.364 11.733 1 53.03 ? 236 C 1
+ATOM 4209 C CB . GLU Cxp A 9 ? 74.034 67.546 9.526 1 53.58 ? 236 C 1
+ATOM 4210 C CG . GLU Cxp A 9 ? 73.089 67.671 8.36 1 52 ? 236 C 1
+ATOM 4211 C CD . GLU Cxp A 9 ? 72.948 66.401 7.575 1 51.01 ? 236 C 1
+ATOM 4212 O OE1 . GLU Cxp A 9 ? 73.913 65.604 7.416 1 49.29 ? 236 C 1
+ATOM 4213 O OE2 . GLU Cxp A 9 ? 71.833 66.219 7.093 1 52.34 ? 236 C 1
+ATOM 4214 N N . MET Cxp A 10 ? 75.074 64.619 10.524 1 55.63 ? 237 C 1
+ATOM 4215 C CA . MET Cxp A 10 ? 76.249 63.918 10.943 1 59.01 ? 237 C 1
+ATOM 4216 C C . MET Cxp A 10 ? 76.917 62.995 9.956 1 58.13 ? 237 C 1
+ATOM 4217 O O . MET Cxp A 10 ? 76.473 62.82 8.838 1 58.6 ? 237 C 1
+ATOM 4218 C CB . MET Cxp A 10 ? 75.982 63.217 12.265 1 59.41 ? 237 C 1
+ATOM 4219 C CG . MET Cxp A 10 ? 74.534 62.86 12.522 1 62.01 ? 237 C 1
+ATOM 4220 S SD . MET Cxp A 10 ? 74.511 61.994 14.082 1 65.97 ? 237 C 1
+ATOM 4221 C CE . MET Cxp A 10 ? 75.53 60.574 13.594 1 66.36 ? 237 C 1
+ATOM 4222 N N . GLU Cxp A 11 ? 78.019 62.425 10.407 1 58.99 ? 238 C 1
+ATOM 4223 C CA . GLU Cxp A 11 ? 78.898 61.632 9.577 1 60.16 ? 238 C 1
+ATOM 4224 C C . GLU Cxp A 11 ? 78.498 60.181 9.622 1 59.89 ? 238 C 1
+ATOM 4225 O O . GLU Cxp A 11 ? 78.746 59.513 10.612 1 60.2 ? 238 C 1
+ATOM 4226 C CB . GLU Cxp A 11 ? 80.351 61.754 10.087 1 60.78 ? 238 C 1
+ATOM 4227 C CG . GLU Cxp A 11 ? 81.39 61.072 9.2 1 63.44 ? 238 C 1
+ATOM 4228 C CD . GLU Cxp A 11 ? 81.423 61.649 7.78 1 68.12 ? 238 C 1
+ATOM 4229 O OE1 . GLU Cxp A 11 ? 80.987 62.814 7.561 1 67.72 ? 238 C 1
+ATOM 4230 O OE2 . GLU Cxp A 11 ? 81.896 60.926 6.876 1 71.71 ? 238 C 1
+ATOM 4231 N N . ARG Cxp A 12 ? 77.922 59.671 8.546 1 59.67 ? 239 C 1
+ATOM 4232 C CA . ARG Cxp A 12 ? 77.453 58.296 8.573 1 59.68 ? 239 C 1
+ATOM 4233 C C . ARG Cxp A 12 ? 78.502 57.261 8.984 1 58.89 ? 239 C 1
+ATOM 4234 O O . ARG Cxp A 12 ? 78.129 56.164 9.432 1 58.63 ? 239 C 1
+ATOM 4235 C CB . ARG Cxp A 12 ? 76.69 57.906 7.285 1 59.78 ? 239 C 1
+ATOM 4236 C CG . ARG Cxp A 12 ? 77.44 57.843 5.983 1 60.87 ? 239 C 1
+ATOM 4237 C CD . ARG Cxp A 12 ? 76.453 57.36 4.88 1 61.44 ? 239 C 1
+ATOM 4238 N NE . ARG Cxp A 12 ? 75.452 58.374 4.551 1 62.92 ? 239 C 1
+ATOM 4239 C CZ . ARG Cxp A 12 ? 75.696 59.41 3.755 1 65.19 ? 239 C 1
+ATOM 4240 N NH1 . ARG Cxp A 12 ? 76.902 59.553 3.222 1 65.2 ? 239 C 1
+ATOM 4241 N NH2 . ARG Cxp A 12 ? 74.755 60.313 3.503 1 63.61 ? 239 C 1
+ATOM 4242 N N . THR Cxp A 13 ? 79.785 57.62 8.842 1 58.05 ? 240 C 1
+ATOM 4243 C CA . THR Cxp A 13 ? 80.918 56.791 9.287 1 58.42 ? 240 C 1
+ATOM 4244 C C . THR Cxp A 13 ? 80.973 56.673 10.81 1 57.53 ? 240 C 1
+ATOM 4245 O O . THR Cxp A 13 ? 81.453 55.669 11.343 1 57.3 ? 240 C 1
+ATOM 4246 C CB . THR Cxp A 13 ? 82.328 57.341 8.851 1 58.87 ? 240 C 1
+ATOM 4247 O OG1 . THR Cxp A 13 ? 82.212 58.237 7.739 1 61.4 ? 240 C 1
+ATOM 4248 C CG2 . THR Cxp A 13 ? 83.252 56.184 8.482 1 59.67 ? 240 C 1
+ATOM 4249 N N . ASP Cxp A 14 ? 80.509 57.712 11.497 1 56.8 ? 241 C 1
+ATOM 4250 C CA . ASP Cxp A 14 ? 80.307 57.671 12.957 1 57.39 ? 241 C 1
+ATOM 4251 C C . ASP Cxp A 14 ? 79.579 56.392 13.429 1 55.99 ? 241 C 1
+ATOM 4252 O O . ASP Cxp A 14 ? 79.935 55.813 14.453 1 55.15 ? 241 C 1
+ATOM 4253 C CB . ASP Cxp A 14 ? 79.563 58.927 13.432 1 57.3 ? 241 C 1
+ATOM 4254 C CG . ASP Cxp A 14 ? 80.392 60.198 13.229 1 60.29 ? 241 C 1
+ATOM 4255 O OD1 . ASP Cxp A 14 ? 81.644 60.044 13.071 1 59.32 ? 241 C 1
+ATOM 4256 O OD2 . ASP Cxp A 14 ? 79.803 61.332 13.236 1 61.59 ? 241 C 1
+ATOM 4257 N N . ILE Cxp A 15 ? 78.613 55.949 12.622 1 54.41 ? 242 C 1
+ATOM 4258 C CA . ILE Cxp A 15 ? 77.765 54.842 12.956 1 53.2 ? 242 C 1
+ATOM 4259 C C . ILE Cxp A 15 ? 78.265 53.542 12.343 1 52.85 ? 242 C 1
+ATOM 4260 O O . ILE Cxp A 15 ? 78.595 53.492 11.163 1 53.54 ? 242 C 1
+ATOM 4261 C CB . ILE Cxp A 15 ? 76.284 55.183 12.6 1 53.31 ? 242 C 1
+ATOM 4262 C CG1 . ILE Cxp A 15 ? 75.792 56.249 13.58 1 52.68 ? 242 C 1
+ATOM 4263 C CG2 . ILE Cxp A 15 ? 75.37 53.946 12.661 1 51.78 ? 242 C 1
+ATOM 4264 C CD1 . ILE Cxp A 15 ? 75.033 57.245 12.939 1 53.29 ? 242 C 1
+ATOM 4265 N N . THR Cxp A 16 ? 78.368 52.528 13.198 1 51.63 ? 243 C 1
+ATOM 4266 C CA . THR Cxp A 16 ? 78.596 51.162 12.829 1 51.4 ? 243 C 1
+ATOM 4267 C C . THR Cxp A 16 ? 77.24 50.432 12.704 1 52.3 ? 243 C 1
+ATOM 4268 O O . THR Cxp A 16 ? 76.671 49.963 13.703 1 52.93 ? 243 C 1
+ATOM 4269 C CB . THR Cxp A 16 ? 79.372 50.466 13.923 1 50.87 ? 243 C 1
+ATOM 4270 O OG1 . THR Cxp A 16 ? 80.466 51.302 14.311 1 50.88 ? 243 C 1
+ATOM 4271 C CG2 . THR Cxp A 16 ? 79.823 49.107 13.473 1 48.83 ? 243 C 1
+ATOM 4272 N N . MET Cxp A 17 ? 76.755 50.325 11.471 1 51.67 ? 244 C 1
+ATOM 4273 C CA . MET Cxp A 17 ? 75.507 49.705 11.158 1 50.86 ? 244 C 1
+ATOM 4274 C C . MET Cxp A 17 ? 75.581 48.24 11.424 1 51.4 ? 244 C 1
+ATOM 4275 O O . MET Cxp A 17 ? 76.542 47.589 11.055 1 51.7 ? 244 C 1
+ATOM 4276 C CB . MET Cxp A 17 ? 75.202 49.954 9.699 1 50.54 ? 244 C 1
+ATOM 4277 C CG . MET Cxp A 17 ? 75.12 51.438 9.406 1 48.84 ? 244 C 1
+ATOM 4278 S SD . MET Cxp A 17 ? 73.645 52.156 10.126 1 46.69 ? 244 C 1
+ATOM 4279 C CE . MET Cxp A 17 ? 72.445 51.617 8.872 1 48.57 ? 244 C 1
+ATOM 4280 N N . LYS Cxp A 18 ? 74.586 47.709 12.113 1 51.78 ? 245 C 1
+ATOM 4281 C CA . LYS Cxp A 18 ? 74.55 46.258 12.321 1 52.29 ? 245 C 1
+ATOM 4282 C C . LYS Cxp A 18 ? 73.304 45.747 11.626 1 51.98 ? 245 C 1
+ATOM 4283 O O . LYS Cxp A 18 ? 72.88 46.335 10.637 1 53.03 ? 245 C 1
+ATOM 4284 C CB . LYS Cxp A 18 ? 74.689 45.86 13.811 1 51.87 ? 245 C 1
+ATOM 4285 C CG . LYS Cxp A 18 ? 75.713 46.745 14.555 1 52.48 ? 245 C 1
+ATOM 4286 C CD . LYS Cxp A 18 ? 76.521 46.051 15.627 1 55.98 ? 245 C 1
+ATOM 4287 C CE . LYS Cxp A 18 ? 76.029 46.432 17.023 1 59.15 ? 245 C 1
+ATOM 4288 N NZ . LYS Cxp A 18 ? 76.968 45.986 18.118 1 60.32 ? 245 C 1
+ATOM 4289 N N . HIS Cxp A 19 ? 72.745 44.663 12.116 1 52.24 ? 246 C 1
+ATOM 4290 C CA . HIS Cxp A 19 ? 71.531 44.06 11.56 1 53.37 ? 246 C 1
+ATOM 4291 C C . HIS Cxp A 19 ? 70.248 44.975 11.582 1 52.18 ? 246 C 1
+ATOM 4292 O O . HIS Cxp A 19 ? 70.061 45.814 12.481 1 51.51 ? 246 C 1
+ATOM 4293 C CB . HIS Cxp A 19 ? 71.283 42.754 12.332 1 53.91 ? 246 C 1
+ATOM 4294 C CG . HIS Cxp A 19 ? 71.245 42.967 13.814 1 59.01 ? 246 C 1
+ATOM 4295 N ND1 . HIS Cxp A 19 ? 70.062 43.085 14.523 1 61 ? 246 C 1
+ATOM 4296 C CD2 . HIS Cxp A 19 ? 72.249 43.167 14.712 1 63.25 ? 246 C 1
+ATOM 4297 C CE1 . HIS Cxp A 19 ? 70.34 43.307 15.797 1 63.31 ? 246 C 1
+ATOM 4298 N NE2 . HIS Cxp A 19 ? 71.659 43.37 15.939 1 64.02 ? 246 C 1
+ATOM 4299 N N . LYS Cxp A 20 ? 69.414 44.819 10.548 1 51.84 ? 247 C 1
+ATOM 4300 C CA . LYS Cxp A 20 ? 68.018 45.237 10.541 1 51.59 ? 247 C 1
+ATOM 4301 C C . LYS Cxp A 20 ? 67.378 44.815 11.834 1 51.22 ? 247 C 1
+ATOM 4302 O O . LYS Cxp A 20 ? 67.619 43.683 12.287 1 51.33 ? 247 C 1
+ATOM 4303 C CB . LYS Cxp A 20 ? 67.265 44.5 9.438 1 51.5 ? 247 C 1
+ATOM 4304 C CG . LYS Cxp A 20 ? 66.754 45.373 8.332 1 53.7 ? 247 C 1
+ATOM 4305 C CD . LYS Cxp A 20 ? 65.674 44.652 7.545 1 55.19 ? 247 C 1
+ATOM 4306 C CE . LYS Cxp A 20 ? 65.948 44.698 6.053 1 55.29 ? 247 C 1
+ATOM 4307 N NZ . LYS Cxp A 20 ? 64.683 44.521 5.302 1 56.37 ? 247 C 1
+ATOM 4308 N N . LEU Cxp A 21 ? 66.532 45.681 12.409 1 50.36 ? 248 C 1
+ATOM 4309 C CA . LEU Cxp A 21 ? 65.825 45.363 13.662 1 49.12 ? 248 C 1
+ATOM 4310 C C . LEU Cxp A 21 ? 64.536 44.614 13.361 1 49.24 ? 248 C 1
+ATOM 4311 O O . LEU Cxp A 21 ? 64.005 44.737 12.275 1 48.66 ? 248 C 1
+ATOM 4312 C CB . LEU Cxp A 21 ? 65.502 46.661 14.421 1 49.07 ? 248 C 1
+ATOM 4313 C CG . LEU Cxp A 21 ? 66.698 47.49 14.883 1 46.96 ? 248 C 1
+ATOM 4314 C CD1 . LEU Cxp A 21 ? 66.372 48.924 15.249 1 40.37 ? 248 C 1
+ATOM 4315 C CD2 . LEU Cxp A 21 ? 67.339 46.763 16.058 1 49.17 ? 248 C 1
+ATOM 4316 N N . GLY Cxp A 22 ? 64.012 43.884 14.345 1 50.14 ? 249 C 1
+ATOM 4317 C CA . GLY Cxp A 22 ? 62.747 43.15 14.231 1 50.08 ? 249 C 1
+ATOM 4318 C C . GLY Cxp A 22 ? 62.551 42.289 12.986 1 51.46 ? 249 C 1
+ATOM 4319 O O . GLY Cxp A 22 ? 61.534 42.413 12.285 1 52.57 ? 249 C 1
+ATOM 4320 N N . GLY Cxp A 23 ? 63.502 41.413 12.68 1 51.45 ? 250 C 1
+ATOM 4321 C CA . GLY Cxp A 23 ? 63.346 40.52 11.542 1 50.67 ? 250 C 1
+ATOM 4322 C C . GLY Cxp A 23 ? 62.674 41.186 10.345 1 50.56 ? 250 C 1
+ATOM 4323 O O . GLY Cxp A 23 ? 61.913 40.523 9.583 1 51.47 ? 250 C 1
+ATOM 4324 N N . GLY Cxp A 24 ? 62.937 42.486 10.169 1 48.44 ? 251 C 1
+ATOM 4325 C CA . GLY Cxp A 24 ? 62.374 43.238 9.047 1 46.25 ? 251 C 1
+ATOM 4326 C C . GLY Cxp A 24 ? 61.026 43.936 9.29 1 44.54 ? 251 C 1
+ATOM 4327 O O . GLY Cxp A 24 ? 60.494 44.617 8.393 1 43.73 ? 251 C 1
+ATOM 4328 N N . GLN Cxp A 25 ? 60.497 43.811 10.498 1 42.53 ? 252 C 1
+ATOM 4329 C CA . GLN Cxp A 25 ? 59.149 44.329 10.826 1 42.31 ? 252 C 1
+ATOM 4330 C C . GLN Cxp A 25 ? 58.967 45.88 10.772 1 41.4 ? 252 C 1
+ATOM 4331 O O . GLN Cxp A 25 ? 57.834 46.395 10.634 1 40.83 ? 252 C 1
+ATOM 4332 C CB . GLN Cxp A 25 ? 58.741 43.702 12.171 1 42.71 ? 252 C 1
+ATOM 4333 C CG . GLN Cxp A 25 ? 57.937 44.506 13.117 1 45.7 ? 252 C 1
+ATOM 4334 C CD . GLN Cxp A 25 ? 58.14 44.074 14.57 1 48.44 ? 252 C 1
+ATOM 4335 O OE1 . GLN Cxp A 25 ? 58.998 43.247 14.898 1 46 ? 252 C 1
+ATOM 4336 N NE2 . GLN Cxp A 25 ? 57.317 44.634 15.447 1 50.26 ? 252 C 1
+ATOM 4337 N N . TYR Cxp A 26 ? 60.075 46.632 10.866 1 39.47 ? 253 C 1
+ATOM 4338 C CA . TYR Cxp A 26 ? 60.002 48.078 10.73 1 36.86 ? 253 C 1
+ATOM 4339 C C . TYR Cxp A 26 ? 60.5 48.492 9.362 1 36.71 ? 253 C 1
+ATOM 4340 O O . TYR Cxp A 26 ? 60.592 49.665 9.045 1 36.94 ? 253 C 1
+ATOM 4341 C CB . TYR Cxp A 26 ? 60.784 48.778 11.861 1 36.33 ? 253 C 1
+ATOM 4342 C CG . TYR Cxp A 26 ? 60.508 48.226 13.248 1 32.39 ? 253 C 1
+ATOM 4343 C CD1 . TYR Cxp A 26 ? 61.357 47.296 13.808 1 27.38 ? 253 C 1
+ATOM 4344 C CD2 . TYR Cxp A 26 ? 59.377 48.648 13.987 1 31.49 ? 253 C 1
+ATOM 4345 C CE1 . TYR Cxp A 26 ? 61.109 46.769 15.049 1 30.47 ? 253 C 1
+ATOM 4346 C CE2 . TYR Cxp A 26 ? 59.09 48.126 15.277 1 27.72 ? 253 C 1
+ATOM 4347 C CZ . TYR Cxp A 26 ? 59.971 47.2 15.806 1 33.36 ? 253 C 1
+ATOM 4348 O OH . TYR Cxp A 26 ? 59.736 46.661 17.066 1 34.32 ? 253 C 1
+ATOM 4349 N N . GLY Cxp A 27 ? 60.804 47.534 8.516 1 36.97 ? 254 C 1
+ATOM 4350 C CA . GLY Cxp A 27 ? 61.472 47.9 7.276 1 38.16 ? 254 C 1
+ATOM 4351 C C . GLY Cxp A 27 ? 62.971 48.173 7.433 1 38.75 ? 254 C 1
+ATOM 4352 O O . GLY Cxp A 27 ? 63.688 47.443 8.117 1 38.17 ? 254 C 1
+ATOM 4353 N N . GLU Cxp A 28 ? 63.453 49.211 6.763 1 38.95 ? 255 C 1
+ATOM 4354 C CA . GLU Cxp A 28 ? 64.881 49.456 6.708 1 39.12 ? 255 C 1
+ATOM 4355 C C . GLU Cxp A 28 ? 65.352 50.24 7.949 1 38.2 ? 255 C 1
+ATOM 4356 O O . GLU Cxp A 28 ? 65.627 51.449 7.874 1 37.41 ? 255 C 1
+ATOM 4357 C CB . GLU Cxp A 28 ? 65.208 50.201 5.418 1 40.35 ? 255 C 1
+ATOM 4358 C CG . GLU Cxp A 28 ? 64.993 49.37 4.162 1 44.39 ? 255 C 1
+ATOM 4359 C CD . GLU Cxp A 28 ? 65.961 48.203 4.079 1 49.5 ? 255 C 1
+ATOM 4360 O OE1 . GLU Cxp A 28 ? 65.487 47.028 4.134 1 50.61 ? 255 C 1
+ATOM 4361 O OE2 . GLU Cxp A 28 ? 67.187 48.471 3.963 1 50.93 ? 255 C 1
+ATOM 4362 N N . VAL Cxp A 29 ? 65.368 49.557 9.098 1 37.06 ? 256 C 1
+ATOM 4363 C CA . VAL Cxp A 29 ? 65.822 50.158 10.323 1 36.55 ? 256 C 1
+ATOM 4364 C C . VAL Cxp A 29 ? 66.843 49.234 10.935 1 37.67 ? 256 C 1
+ATOM 4365 O O . VAL Cxp A 29 ? 66.604 48.019 11.151 1 38.75 ? 256 C 1
+ATOM 4366 C CB . VAL Cxp A 29 ? 64.687 50.461 11.321 1 36.97 ? 256 C 1
+ATOM 4367 C CG1 . VAL Cxp A 29 ? 65.278 51.087 12.687 1 35.21 ? 256 C 1
+ATOM 4368 C CG2 . VAL Cxp A 29 ? 63.667 51.38 10.691 1 34.08 ? 256 C 1
+ATOM 4369 N N . TYR Cxp A 30 ? 67.992 49.806 11.224 1 37.59 ? 257 C 1
+ATOM 4370 C CA . TYR Cxp A 30 ? 69.103 49.023 11.72 1 38.78 ? 257 C 1
+ATOM 4371 C C . TYR Cxp A 30 ? 69.492 49.41 13.124 1 38.05 ? 257 C 1
+ATOM 4372 O O . TYR Cxp A 30 ? 69.414 50.573 13.521 1 36.33 ? 257 C 1
+ATOM 4373 C CB . TYR Cxp A 30 ? 70.306 49.185 10.769 1 39.96 ? 257 C 1
+ATOM 4374 C CG . TYR Cxp A 30 ? 69.983 48.659 9.398 1 41.41 ? 257 C 1
+ATOM 4375 C CD1 . TYR Cxp A 30 ? 69.184 49.391 8.521 1 39.69 ? 257 C 1
+ATOM 4376 C CD2 . TYR Cxp A 30 ? 70.431 47.398 8.999 1 42.32 ? 257 C 1
+ATOM 4377 C CE1 . TYR Cxp A 30 ? 68.85 48.907 7.278 1 38.48 ? 257 C 1
+ATOM 4378 C CE2 . TYR Cxp A 30 ? 70.102 46.9 7.762 1 44.77 ? 257 C 1
+ATOM 4379 C CZ . TYR Cxp A 30 ? 69.301 47.664 6.899 1 44.11 ? 257 C 1
+ATOM 4380 O OH . TYR Cxp A 30 ? 68.969 47.149 5.636 1 46.05 ? 257 C 1
+ATOM 4381 N N . GLU Cxp A 31 ? 69.917 48.41 13.876 1 38.83 ? 258 C 1
+ATOM 4382 C CA . GLU Cxp A 31 ? 70.682 48.684 15.084 1 39.4 ? 258 C 1
+ATOM 4383 C C . GLU Cxp A 31 ? 72.037 49.195 14.621 1 40.08 ? 258 C 1
+ATOM 4384 O O . GLU Cxp A 31 ? 72.613 48.655 13.647 1 40.04 ? 258 C 1
+ATOM 4385 C CB . GLU Cxp A 31 ? 70.875 47.41 15.913 1 38.53 ? 258 C 1
+ATOM 4386 C CG . GLU Cxp A 31 ? 71.693 47.635 17.159 1 38.06 ? 258 C 1
+ATOM 4387 C CD . GLU Cxp A 31 ? 71.609 46.463 18.063 1 41.57 ? 258 C 1
+ATOM 4388 O OE1 . GLU Cxp A 31 ? 70.893 45.526 17.698 1 47.68 ? 258 C 1
+ATOM 4389 O OE2 . GLU Cxp A 31 ? 72.208 46.465 19.141 1 42.2 ? 258 C 1
+ATOM 4390 N N . GLY Cxp A 32 ? 72.525 50.23 15.286 1 39.75 ? 259 C 1
+ATOM 4391 C CA . GLY Cxp A 32 ? 73.806 50.8 14.962 1 39.99 ? 259 C 1
+ATOM 4392 C C . GLY Cxp A 32 ? 74.526 51.115 16.269 1 41.9 ? 259 C 1
+ATOM 4393 O O . GLY Cxp A 32 ? 73.971 50.967 17.376 1 40.64 ? 259 C 1
+ATOM 4394 N N . VAL Cxp A 33 ? 75.782 51.519 16.146 1 43.42 ? 260 C 1
+ATOM 4395 C CA . VAL Cxp A 33 ? 76.54 51.999 17.286 1 45.14 ? 260 C 1
+ATOM 4396 C C . VAL Cxp A 33 ? 77.159 53.301 16.847 1 46.39 ? 260 C 1
+ATOM 4397 O O . VAL Cxp A 33 ? 78.043 53.323 15.974 1 47.57 ? 260 C 1
+ATOM 4398 C CB . VAL Cxp A 33 ? 77.632 50.994 17.774 1 44.83 ? 260 C 1
+ATOM 4399 C CG1 . VAL Cxp A 33 ? 78.437 51.617 18.854 1 45.54 ? 260 C 1
+ATOM 4400 C CG2 . VAL Cxp A 33 ? 77.018 49.752 18.331 1 44.04 ? 260 C 1
+ATOM 4401 N N . TRP Cxp A 34 ? 76.656 54.386 17.408 1 47.47 ? 261 C 1
+ATOM 4402 C CA . TRP Cxp A 34 ? 77.255 55.668 17.266 1 49.35 ? 261 C 1
+ATOM 4403 C C . TRP Cxp A 34 ? 78.592 55.608 18.052 1 51.25 ? 261 C 1
+ATOM 4404 O O . TRP Cxp A 34 ? 78.61 55.766 19.296 1 50.17 ? 261 C 1
+ATOM 4405 C CB . TRP Cxp A 34 ? 76.287 56.716 17.785 1 50.3 ? 261 C 1
+ATOM 4406 C CG . TRP Cxp A 34 ? 76.572 58.112 17.353 1 52.48 ? 261 C 1
+ATOM 4407 C CD1 . TRP Cxp A 34 ? 77.651 58.556 16.597 1 54.08 ? 261 C 1
+ATOM 4408 C CD2 . TRP Cxp A 34 ? 75.839 59.282 17.719 1 54.48 ? 261 C 1
+ATOM 4409 N NE1 . TRP Cxp A 34 ? 77.594 59.919 16.439 1 53.94 ? 261 C 1
+ATOM 4410 C CE2 . TRP Cxp A 34 ? 76.511 60.401 17.132 1 56.06 ? 261 C 1
+ATOM 4411 C CE3 . TRP Cxp A 34 ? 74.69 59.506 18.492 1 55.51 ? 261 C 1
+ATOM 4412 C CZ2 . TRP Cxp A 34 ? 76.054 61.726 17.285 1 55.46 ? 261 C 1
+ATOM 4413 C CZ3 . TRP Cxp A 34 ? 74.237 60.834 18.669 1 54.97 ? 261 C 1
+ATOM 4414 C CH2 . TRP Cxp A 34 ? 74.918 61.927 18.049 1 56.25 ? 261 C 1
+ATOM 4415 N N . LYS Cxp A 35 ? 79.667 55.298 17.284 1 52.52 ? 262 C 1
+ATOM 4416 C CA . LYS Cxp A 35 ? 81.061 54.987 17.719 1 54.93 ? 262 C 1
+ATOM 4417 C C . LYS Cxp A 35 ? 81.557 55.825 18.872 1 54.16 ? 262 C 1
+ATOM 4418 O O . LYS Cxp A 35 ? 82.053 55.302 19.882 1 53.55 ? 262 C 1
+ATOM 4419 C CB . LYS Cxp A 35 ? 82.044 55.275 16.573 1 55.36 ? 262 C 1
+ATOM 4420 C CG . LYS Cxp A 35 ? 82.346 54.122 15.588 1 59.16 ? 262 C 1
+ATOM 4421 C CD . LYS Cxp A 35 ? 82.994 54.751 14.335 1 58.2 ? 262 C 1
+ATOM 4422 C CE . LYS Cxp A 35 ? 83.285 53.734 13.253 1 64.37 ? 262 C 1
+ATOM 4423 N NZ . LYS Cxp A 35 ? 83.871 54.446 12.066 1 64.61 ? 262 C 1
+ATOM 4424 N N . LYS Cxp A 36 ? 81.419 57.133 18.65 1 53.73 ? 263 C 1
+ATOM 4425 C CA . LYS Cxp A 36 ? 81.843 58.206 19.534 1 54.17 ? 263 C 1
+ATOM 4426 C C . LYS Cxp A 36 ? 81.372 58.18 21.003 1 52.52 ? 263 C 1
+ATOM 4427 O O . LYS Cxp A 36 ? 82.028 58.77 21.873 1 53.05 ? 263 C 1
+ATOM 4428 C CB . LYS Cxp A 36 ? 81.362 59.53 18.918 1 54.06 ? 263 C 1
+ATOM 4429 C CG . LYS Cxp A 36 ? 82.453 60.43 18.282 1 56.51 ? 263 C 1
+ATOM 4430 C CD . LYS Cxp A 36 ? 81.823 61.786 17.958 1 56.63 ? 263 C 1
+ATOM 4431 C CE . LYS Cxp A 36 ? 82.178 62.211 16.534 1 62.54 ? 263 C 1
+ATOM 4432 N NZ . LYS Cxp A 36 ? 80.985 62.746 15.799 1 65.1 ? 263 C 1
+ATOM 4433 N N . TYR Cxp A 37 ? 80.228 57.558 21.27 1 50.32 ? 264 C 1
+ATOM 4434 C CA . TYR Cxp A 37 ? 79.472 57.867 22.481 1 48.28 ? 264 C 1
+ATOM 4435 C C . TYR Cxp A 37 ? 79.118 56.596 23.075 1 44.67 ? 264 C 1
+ATOM 4436 O O . TYR Cxp A 37 ? 78.288 56.563 23.978 1 43.82 ? 264 C 1
+ATOM 4437 C CB . TYR Cxp A 37 ? 78.164 58.601 22.197 1 50.81 ? 264 C 1
+ATOM 4438 C CG . TYR Cxp A 37 ? 78.382 59.959 21.66 1 54.51 ? 264 C 1
+ATOM 4439 C CD1 . TYR Cxp A 37 ? 78.37 60.185 20.3 1 57.03 ? 264 C 1
+ATOM 4440 C CD2 . TYR Cxp A 37 ? 78.635 61.025 22.513 1 59.75 ? 264 C 1
+ATOM 4441 C CE1 . TYR Cxp A 37 ? 78.606 61.437 19.772 1 60.5 ? 264 C 1
+ATOM 4442 C CE2 . TYR Cxp A 37 ? 78.864 62.311 22.001 1 62.3 ? 264 C 1
+ATOM 4443 C CZ . TYR Cxp A 37 ? 78.855 62.507 20.618 1 59.79 ? 264 C 1
+ATOM 4444 O OH . TYR Cxp A 37 ? 79.083 63.773 20.084 1 58.38 ? 264 C 1
+ATOM 4445 N N . SER Cxp A 38 ? 79.703 55.548 22.51 1 40.98 ? 265 C 1
+ATOM 4446 C CA . SER Cxp A 38 ? 79.378 54.178 22.902 1 38.12 ? 265 C 1
+ATOM 4447 C C . SER Cxp A 38 ? 77.874 53.924 22.962 1 35.66 ? 265 C 1
+ATOM 4448 O O . SER Cxp A 38 ? 77.42 53.123 23.713 1 33.82 ? 265 C 1
+ATOM 4449 C CB . SER Cxp A 38 ? 80.037 53.875 24.236 1 37.92 ? 265 C 1
+ATOM 4450 O OG . SER Cxp A 38 ? 81.421 53.94 24.021 1 36.43 ? 265 C 1
+ATOM 4451 N N . LEU Cxp A 39 ? 77.129 54.631 22.119 1 35.16 ? 266 C 1
+ATOM 4452 C CA . LEU Cxp A 39 ? 75.698 54.592 22.091 1 34.44 ? 266 C 1
+ATOM 4453 C C . LEU Cxp A 39 ? 75.095 53.675 21.02 1 33.59 ? 266 C 1
+ATOM 4454 O O . LEU Cxp A 39 ? 75.286 53.924 19.828 1 33.43 ? 266 C 1
+ATOM 4455 C CB . LEU Cxp A 39 ? 75.172 56.034 21.961 1 34.69 ? 266 C 1
+ATOM 4456 C CG . LEU Cxp A 39 ? 73.688 56.254 22.319 1 34.5 ? 266 C 1
+ATOM 4457 C CD1 . LEU Cxp A 39 ? 73.348 55.924 23.835 1 28.48 ? 266 C 1
+ATOM 4458 C CD2 . LEU Cxp A 39 ? 73.304 57.683 21.923 1 33.59 ? 266 C 1
+ATOM 4459 N N . THR Cxp A 40 ? 74.323 52.665 21.459 1 32.48 ? 267 C 1
+ATOM 4460 C CA . THR Cxp A 40 ? 73.46 51.832 20.574 1 31.06 ? 267 C 1
+ATOM 4461 C C . THR Cxp A 40 ? 72.318 52.702 20.06 1 31.2 ? 267 C 1
+ATOM 4462 O O . THR Cxp A 40 ? 71.721 53.422 20.804 1 30.98 ? 267 C 1
+ATOM 4463 C CB . THR Cxp A 40 ? 72.974 50.606 21.312 1 31.22 ? 267 C 1
+ATOM 4464 O OG1 . THR Cxp A 40 ? 74.11 49.808 21.622 1 32.67 ? 267 C 1
+ATOM 4465 C CG2 . THR Cxp A 40 ? 71.994 49.687 20.491 1 32.33 ? 267 C 1
+ATOM 4466 N N . VAL Cxp A 41 ? 72.065 52.692 18.754 1 31.23 ? 268 C 1
+ATOM 4467 C CA . VAL Cxp A 41 ? 71.093 53.603 18.154 1 29.83 ? 268 C 1
+ATOM 4468 C C . VAL Cxp A 41 ? 70.255 52.84 17.173 1 28.31 ? 268 C 1
+ATOM 4469 O O . VAL Cxp A 41 ? 70.564 51.68 16.858 1 26.55 ? 268 C 1
+ATOM 4470 C CB . VAL Cxp A 41 ? 71.762 54.773 17.399 1 31.21 ? 268 C 1
+ATOM 4471 C CG1 . VAL Cxp A 41 ? 72.387 55.782 18.412 1 31.96 ? 268 C 1
+ATOM 4472 C CG2 . VAL Cxp A 41 ? 72.779 54.271 16.386 1 31.01 ? 268 C 1
+ATOM 4473 N N . ALA Cxp A 42 ? 69.152 53.464 16.746 1 26.84 ? 269 C 1
+ATOM 4474 C CA . ALA Cxp A 42 ? 68.331 52.88 15.676 1 26.18 ? 269 C 1
+ATOM 4475 C C . ALA Cxp A 42 ? 68.451 53.776 14.487 1 25.49 ? 269 C 1
+ATOM 4476 O O . ALA Cxp A 42 ? 68.283 54.987 14.59 1 24.62 ? 269 C 1
+ATOM 4477 C CB . ALA Cxp A 42 ? 66.815 52.711 16.102 1 24.42 ? 269 C 1
+ATOM 4478 N N . VAL Cxp A 43 ? 68.686 53.184 13.337 1 27.43 ? 270 C 1
+ATOM 4479 C CA . VAL Cxp A 43 ? 68.854 53.984 12.121 1 29.37 ? 270 C 1
+ATOM 4480 C C . VAL Cxp A 43 ? 67.829 53.673 11.024 1 31.26 ? 270 C 1
+ATOM 4481 O O . VAL Cxp A 43 ? 67.787 52.555 10.535 1 31.71 ? 270 C 1
+ATOM 4482 C CB . VAL Cxp A 43 ? 70.292 53.81 11.596 1 30.11 ? 270 C 1
+ATOM 4483 C CG1 . VAL Cxp A 43 ? 70.557 54.742 10.392 1 28.64 ? 270 C 1
+ATOM 4484 C CG2 . VAL Cxp A 43 ? 71.322 54.073 12.768 1 27.47 ? 270 C 1
+ATOM 4485 N N . LYS Cxp A 44 ? 66.985 54.643 10.662 1 33.54 ? 271 C 1
+ATOM 4486 C CA . LYS Cxp A 44 ? 66.141 54.548 9.456 1 35.98 ? 271 C 1
+ATOM 4487 C C . LYS Cxp A 44 ? 66.939 54.946 8.18 1 38.39 ? 271 C 1
+ATOM 4488 O O . LYS Cxp A 44 ? 67.469 56.049 8.085 1 38.37 ? 271 C 1
+ATOM 4489 C CB . LYS Cxp A 44 ? 64.904 55.444 9.602 1 36.24 ? 271 C 1
+ATOM 4490 C CG . LYS Cxp A 44 ? 63.734 55.094 8.667 1 36.73 ? 271 C 1
+ATOM 4491 C CD . LYS Cxp A 44 ? 62.464 55.863 8.961 1 36.48 ? 271 C 1
+ATOM 4492 C CE . LYS Cxp A 44 ? 61.398 55.419 7.935 1 44.98 ? 271 C 1
+ATOM 4493 N NZ . LYS Cxp A 44 ? 59.948 55.8 8.159 1 47.66 ? 271 C 1
+ATOM 4494 N N . THR Cxp A 45 ? 67.026 54.047 7.204 1 41.8 ? 272 C 1
+ATOM 4495 C CA . THR Cxp A 45 ? 67.671 54.351 5.925 1 45.39 ? 272 C 1
+ATOM 4496 C C . THR Cxp A 45 ? 66.704 54.505 4.719 1 48.22 ? 272 C 1
+ATOM 4497 O O . THR Cxp A 45 ? 65.625 53.907 4.664 1 48.76 ? 272 C 1
+ATOM 4498 C CB . THR Cxp A 45 ? 68.812 53.299 5.57 1 45.37 ? 272 C 1
+ATOM 4499 O OG1 . THR Cxp A 45 ? 68.211 52.062 5.186 1 46.36 ? 272 C 1
+ATOM 4500 C CG2 . THR Cxp A 45 ? 69.808 53.034 6.741 1 43.75 ? 272 C 1
+ATOM 4501 N N . LEU Cxp A 46 ? 67.147 55.291 3.743 1 52.93 ? 273 C 1
+ATOM 4502 C CA . LEU Cxp A 46 ? 66.52 55.458 2.424 1 56.21 ? 273 C 1
+ATOM 4503 C C . LEU Cxp A 46 ? 67.624 55.52 1.355 1 59.44 ? 273 C 1
+ATOM 4504 O O . LEU Cxp A 46 ? 68.21 56.577 1.125 1 60.67 ? 273 C 1
+ATOM 4505 C CB . LEU Cxp A 46 ? 65.738 56.785 2.407 1 55.96 ? 273 C 1
+ATOM 4506 C CG . LEU Cxp A 46 ? 64.842 57.201 1.231 1 54.74 ? 273 C 1
+ATOM 4507 C CD1 . LEU Cxp A 46 ? 63.457 56.65 1.429 1 56.2 ? 273 C 1
+ATOM 4508 C CD2 . LEU Cxp A 46 ? 64.72 58.684 1.146 1 54.66 ? 273 C 1
+ATOM 4509 N N . LYS Cxp A 47 ? 67.941 54.401 0.703 1 63.3 ? 274 C 1
+ATOM 4510 C CA . LYS Cxp A 47 ? 68.972 54.413 -0.391 1 66.22 ? 274 C 1
+ATOM 4511 C C . LYS Cxp A 47 ? 68.586 55.203 -1.708 1 67.25 ? 274 C 1
+ATOM 4512 O O . LYS Cxp A 47 ? 67.885 56.233 -1.67 1 68.01 ? 274 C 1
+ATOM 4513 C CB . LYS Cxp A 47 ? 69.457 52.979 -0.679 1 65.53 ? 274 C 1
+ATOM 4514 N N . GLU Cxp A 48 ? 69.056 54.735 -2.864 1 68.66 ? 275 C 1
+ATOM 4515 C CA . GLU Cxp A 48 ? 68.78 55.401 -4.162 1 68.9 ? 275 C 1
+ATOM 4516 C C . GLU Cxp A 48 ? 67.447 56.17 -4.216 1 69.78 ? 275 C 1
+ATOM 4517 O O . GLU Cxp A 48 ? 66.425 55.638 -4.678 1 70.22 ? 275 C 1
+ATOM 4518 C CB . GLU Cxp A 48 ? 68.878 54.395 -5.345 1 69.95 ? 275 C 1
+ATOM 4519 N N . THR Cxp A 50 ? 64.492 57.697 -4.978 1 84.57 ? 277 C 1
+ATOM 4520 C CA . THR Cxp A 50 ? 63.161 57.172 -4.679 1 84.56 ? 277 C 1
+ATOM 4521 C C . THR Cxp A 50 ? 62.079 58.264 -4.653 1 84.52 ? 277 C 1
+ATOM 4522 O O . THR Cxp A 50 ? 62.377 59.478 -4.651 1 84.37 ? 277 C 1
+ATOM 4523 C CB . THR Cxp A 50 ? 63.131 56.383 -3.332 1 84.79 ? 277 C 1
+ATOM 4524 N N . MET Cxp A 51 ? 60.822 57.804 -4.639 1 84.05 ? 278 C 1
+ATOM 4525 C CA . MET Cxp A 51 ? 59.647 58.659 -4.461 1 83.43 ? 278 C 1
+ATOM 4526 C C . MET Cxp A 51 ? 59.464 59.096 -2.986 1 82.88 ? 278 C 1
+ATOM 4527 O O . MET Cxp A 51 ? 58.694 60.036 -2.702 1 83.24 ? 278 C 1
+ATOM 4528 C CB . MET Cxp A 51 ? 58.39 57.928 -4.966 1 83.35 ? 278 C 1
+ATOM 4529 N N . GLU Cxp A 52 ? 60.171 58.423 -2.062 1 81.5 ? 279 C 1
+ATOM 4530 C CA . GLU Cxp A 52 ? 59.974 58.619 -0.607 1 79.91 ? 279 C 1
+ATOM 4531 C C . GLU Cxp A 52 ? 60.889 59.675 0.07 1 78.67 ? 279 C 1
+ATOM 4532 O O . GLU Cxp A 52 ? 60.629 60.058 1.22 1 78.21 ? 279 C 1
+ATOM 4533 C CB . GLU Cxp A 52 ? 60.007 57.267 0.138 1 79.93 ? 279 C 1
+ATOM 4534 N N . VAL Cxp A 53 ? 61.914 60.161 -0.655 1 77.07 ? 280 C 1
+ATOM 4535 C CA . VAL Cxp A 53 ? 62.848 61.219 -0.181 1 75.45 ? 280 C 1
+ATOM 4536 C C . VAL Cxp A 53 ? 62.183 62.511 0.328 1 74.98 ? 280 C 1
+ATOM 4537 O O . VAL Cxp A 53 ? 62.681 63.162 1.259 1 74.76 ? 280 C 1
+ATOM 4538 C CB . VAL Cxp A 53 ? 63.891 61.623 -1.249 1 75.22 ? 280 C 1
+ATOM 4539 C CG1 . VAL Cxp A 53 ? 65.03 62.428 -0.598 1 74.61 ? 280 C 1
+ATOM 4540 C CG2 . VAL Cxp A 53 ? 64.455 60.409 -1.975 1 75.1 ? 280 C 1
+ATOM 4541 N N . GLU Cxp A 54 ? 61.084 62.9 -0.307 1 74.02 ? 281 C 1
+ATOM 4542 C CA . GLU Cxp A 54 ? 60.312 64.045 0.145 1 73.21 ? 281 C 1
+ATOM 4543 C C . GLU Cxp A 54 ? 59.814 63.737 1.542 1 71.02 ? 281 C 1
+ATOM 4544 O O . GLU Cxp A 54 ? 60.072 64.49 2.486 1 71.41 ? 281 C 1
+ATOM 4545 C CB . GLU Cxp A 54 ? 59.125 64.304 -0.79 1 74.05 ? 281 C 1
+ATOM 4546 C CG . GLU Cxp A 54 ? 58.13 65.374 -0.285 1 79.09 ? 281 C 1
+ATOM 4547 C CD . GLU Cxp A 54 ? 58.655 66.843 -0.344 1 85.25 ? 281 C 1
+ATOM 4548 O OE1 . GLU Cxp A 54 ? 59.907 67.064 -0.386 1 86.72 ? 281 C 1
+ATOM 4549 O OE2 . GLU Cxp A 54 ? 57.789 67.775 -0.338 1 86.28 ? 281 C 1
+ATOM 4550 N N . GLU Cxp A 55 ? 59.129 62.6 1.649 1 68.08 ? 282 C 1
+ATOM 4551 C CA . GLU Cxp A 55 ? 58.464 62.142 2.868 1 65.1 ? 282 C 1
+ATOM 4552 C C . GLU Cxp A 55 ? 59.443 61.938 4.041 1 62.17 ? 282 C 1
+ATOM 4553 O O . GLU Cxp A 55 ? 59.074 62.152 5.21 1 61.6 ? 282 C 1
+ATOM 4554 C CB . GLU Cxp A 55 ? 57.705 60.84 2.562 1 65.38 ? 282 C 1
+ATOM 4555 C CG . GLU Cxp A 55 ? 56.341 60.714 3.218 1 68 ? 282 C 1
+ATOM 4556 C CD . GLU Cxp A 55 ? 55.575 62.043 3.296 1 71.1 ? 282 C 1
+ATOM 4557 O OE1 . GLU Cxp A 55 ? 54.968 62.335 4.361 1 71.61 ? 282 C 1
+ATOM 4558 O OE2 . GLU Cxp A 55 ? 55.583 62.799 2.302 1 72.65 ? 282 C 1
+ATOM 4559 N N . PHE Cxp A 56 ? 60.677 61.556 3.69 1 58.34 ? 283 C 1
+ATOM 4560 C CA . PHE Cxp A 56 ? 61.727 61.139 4.612 1 54.85 ? 283 C 1
+ATOM 4561 C C . PHE Cxp A 56 ? 62.324 62.363 5.286 1 52.95 ? 283 C 1
+ATOM 4562 O O . PHE Cxp A 56 ? 62.598 62.365 6.486 1 52.08 ? 283 C 1
+ATOM 4563 C CB . PHE Cxp A 56 ? 62.803 60.407 3.827 1 54.07 ? 283 C 1
+ATOM 4564 C CG . PHE Cxp A 56 ? 63.829 59.722 4.676 1 52.22 ? 283 C 1
+ATOM 4565 C CD1 . PHE Cxp A 56 ? 63.711 58.36 4.956 1 51.06 ? 283 C 1
+ATOM 4566 C CD2 . PHE Cxp A 56 ? 64.93 60.43 5.178 1 50.6 ? 283 C 1
+ATOM 4567 C CE1 . PHE Cxp A 56 ? 64.665 57.708 5.732 1 50.91 ? 283 C 1
+ATOM 4568 C CE2 . PHE Cxp A 56 ? 65.883 59.805 5.94 1 49.37 ? 283 C 1
+ATOM 4569 C CZ . PHE Cxp A 56 ? 65.762 58.433 6.215 1 50.66 ? 283 C 1
+ATOM 4570 N N . LEU Cxp A 57 ? 62.455 63.421 4.502 1 50.86 ? 284 C 1
+ATOM 4571 C CA . LEU Cxp A 57 ? 63.003 64.659 4.972 1 48.53 ? 284 C 1
+ATOM 4572 C C . LEU Cxp A 57 ? 61.98 65.452 5.744 1 47.39 ? 284 C 1
+ATOM 4573 O O . LEU Cxp A 57 ? 62.365 66.243 6.619 1 47.42 ? 284 C 1
+ATOM 4574 C CB . LEU Cxp A 57 ? 63.513 65.478 3.795 1 49.23 ? 284 C 1
+ATOM 4575 C CG . LEU Cxp A 57 ? 64.706 64.948 3.022 1 48.6 ? 284 C 1
+ATOM 4576 C CD1 . LEU Cxp A 57 ? 64.81 65.78 1.775 1 51.72 ? 284 C 1
+ATOM 4577 C CD2 . LEU Cxp A 57 ? 65.956 65.118 3.843 1 50.77 ? 284 C 1
+ATOM 4578 N N . LYS Cxp A 58 ? 60.682 65.255 5.467 1 45.67 ? 285 C 1
+ATOM 4579 C CA . LYS Cxp A 58 ? 59.66 65.971 6.279 1 45.21 ? 285 C 1
+ATOM 4580 C C . LYS Cxp A 58 ? 59.466 65.314 7.643 1 44.32 ? 285 C 1
+ATOM 4581 O O . LYS Cxp A 58 ? 59.033 65.956 8.597 1 44.72 ? 285 C 1
+ATOM 4582 C CB . LYS Cxp A 58 ? 58.299 66.137 5.563 1 45.48 ? 285 C 1
+ATOM 4583 N N . GLU Cxp A 59 ? 59.754 64.014 7.713 1 43.85 ? 286 C 1
+ATOM 4584 C CA . GLU Cxp A 59 ? 59.76 63.312 8.983 1 42.76 ? 286 C 1
+ATOM 4585 C C . GLU Cxp A 59 ? 61.012 63.718 9.801 1 42.1 ? 286 C 1
+ATOM 4586 O O . GLU Cxp A 59 ? 60.89 64.044 10.965 1 41.24 ? 286 C 1
+ATOM 4587 C CB . GLU Cxp A 59 ? 59.66 61.81 8.754 1 42.68 ? 286 C 1
+ATOM 4588 C CG . GLU Cxp A 59 ? 59.879 61.018 10.009 1 38.93 ? 286 C 1
+ATOM 4589 C CD . GLU Cxp A 59 ? 60.082 59.588 9.746 1 36.84 ? 286 C 1
+ATOM 4590 O OE1 . GLU Cxp A 59 ? 60.143 59.18 8.562 1 40.77 ? 286 C 1
+ATOM 4591 O OE2 . GLU Cxp A 59 ? 60.141 58.852 10.727 1 35.57 ? 286 C 1
+ATOM 4592 N N . ALA Cxp A 60 ? 62.182 63.768 9.164 1 42.38 ? 287 C 1
+ATOM 4593 C CA . ALA Cxp A 60 ? 63.383 64.41 9.785 1 43.88 ? 287 C 1
+ATOM 4594 C C . ALA Cxp A 60 ? 63.109 65.794 10.378 1 44.6 ? 287 C 1
+ATOM 4595 O O . ALA Cxp A 60 ? 63.451 66.045 11.53 1 45.52 ? 287 C 1
+ATOM 4596 C CB . ALA Cxp A 60 ? 64.598 64.445 8.814 1 42.68 ? 287 C 1
+ATOM 4597 N N . ALA Cxp A 61 ? 62.466 66.668 9.604 1 44.82 ? 288 C 1
+ATOM 4598 C CA . ALA Cxp A 61 ? 62.088 68.005 10.057 1 45.21 ? 288 C 1
+ATOM 4599 C C . ALA Cxp A 61 ? 61.074 68.022 11.183 1 45.4 ? 288 C 1
+ATOM 4600 O O . ALA Cxp A 61 ? 61.221 68.795 12.113 1 46.12 ? 288 C 1
+ATOM 4601 C CB . ALA Cxp A 61 ? 61.554 68.855 8.872 1 45.6 ? 288 C 1
+ATOM 4602 N N . VAL Cxp A 62 ? 60.001 67.239 11.096 1 45.33 ? 289 C 1
+ATOM 4603 C CA . VAL Cxp A 62 ? 59.053 67.194 12.24 1 44.76 ? 289 C 1
+ATOM 4604 C C . VAL Cxp A 62 ? 59.706 66.684 13.538 1 42.96 ? 289 C 1
+ATOM 4605 O O . VAL Cxp A 62 ? 59.44 67.207 14.613 1 43.38 ? 289 C 1
+ATOM 4606 C CB . VAL Cxp A 62 ? 57.804 66.325 11.964 1 46.09 ? 289 C 1
+ATOM 4607 C CG1 . VAL Cxp A 62 ? 56.843 66.361 13.193 1 45.38 ? 289 C 1
+ATOM 4608 C CG2 . VAL Cxp A 62 ? 57.086 66.805 10.673 1 47.07 ? 289 C 1
+ATOM 4609 N N . MET Cxp A 63 ? 60.563 65.681 13.428 1 41.77 ? 290 C 1
+ATOM 4610 C CA . MET Cxp A 63 ? 61.225 65.093 14.599 1 41.11 ? 290 C 1
+ATOM 4611 C C . MET Cxp A 63 ? 62.225 66.028 15.257 1 42.05 ? 290 C 1
+ATOM 4612 O O . MET Cxp A 63 ? 62.485 65.918 16.454 1 43.35 ? 290 C 1
+ATOM 4613 C CB . MET Cxp A 63 ? 61.901 63.786 14.236 1 40.22 ? 290 C 1
+ATOM 4614 C CG . MET Cxp A 63 ? 60.952 62.629 14.053 1 38.27 ? 290 C 1
+ATOM 4615 S SD . MET Cxp A 63 ? 61.859 61.128 13.673 1 39.04 ? 290 C 1
+ATOM 4616 C CE . MET Cxp A 63 ? 61.818 61.384 11.995 1 39 ? 290 C 1
+ATOM 4617 N N . LYS Cxp A 64 ? 62.751 66.96 14.469 1 42.67 ? 291 C 1
+ATOM 4618 C CA . LYS Cxp A 64 ? 63.596 68.062 14.943 1 42.79 ? 291 C 1
+ATOM 4619 C C . LYS Cxp A 64 ? 62.812 68.982 15.849 1 43.49 ? 291 C 1
+ATOM 4620 O O . LYS Cxp A 64 ? 63.406 69.65 16.693 1 43.73 ? 291 C 1
+ATOM 4621 C CB . LYS Cxp A 64 ? 64.172 68.884 13.761 1 41.97 ? 291 C 1
+ATOM 4622 C CG . LYS Cxp A 64 ? 65.289 68.169 13.076 1 40.21 ? 291 C 1
+ATOM 4623 C CD . LYS Cxp A 64 ? 65.811 68.874 11.879 1 36.09 ? 291 C 1
+ATOM 4624 C CE . LYS Cxp A 64 ? 66.742 67.937 11.106 1 33.42 ? 291 C 1
+ATOM 4625 N NZ . LYS Cxp A 64 ? 66.873 68.369 9.658 1 35.04 ? 291 C 1
+ATOM 4626 N N . GLU Cxp A 65 ? 61.492 69.028 15.663 1 44.08 ? 292 C 1
+ATOM 4627 C CA . GLU Cxp A 65 ? 60.619 69.885 16.472 1 44.93 ? 292 C 1
+ATOM 4628 C C . GLU Cxp A 65 ? 60.078 69.235 17.752 1 44.47 ? 292 C 1
+ATOM 4629 O O . GLU Cxp A 65 ? 59.4 69.898 18.568 1 45.1 ? 292 C 1
+ATOM 4630 C CB . GLU Cxp A 65 ? 59.452 70.372 15.614 1 45.28 ? 292 C 1
+ATOM 4631 C CG . GLU Cxp A 65 ? 59.876 71.17 14.36 1 50.75 ? 292 C 1
+ATOM 4632 C CD . GLU Cxp A 65 ? 60.786 72.347 14.723 1 57.51 ? 292 C 1
+ATOM 4633 O OE1 . GLU Cxp A 65 ? 60.323 73.218 15.504 1 60.35 ? 292 C 1
+ATOM 4634 O OE2 . GLU Cxp A 65 ? 61.973 72.374 14.276 1 60.25 ? 292 C 1
+ATOM 4635 N N . ILE Cxp A 66 ? 60.306 67.931 17.932 1 43.33 ? 293 C 1
+ATOM 4636 C CA . ILE Cxp A 66 ? 59.77 67.274 19.155 1 41.22 ? 293 C 1
+ATOM 4637 C C . ILE Cxp A 66 ? 60.802 66.829 20.182 1 38.88 ? 293 C 1
+ATOM 4638 O O . ILE Cxp A 66 ? 61.859 66.323 19.801 1 38.78 ? 293 C 1
+ATOM 4639 C CB . ILE Cxp A 66 ? 58.639 66.208 18.869 1 41.79 ? 293 C 1
+ATOM 4640 C CG1 . ILE Cxp A 66 ? 58.912 65.273 17.72 1 42.62 ? 293 C 1
+ATOM 4641 C CG2 . ILE Cxp A 66 ? 57.387 66.934 18.421 1 44.08 ? 293 C 1
+ATOM 4642 C CD1 . ILE Cxp A 66 ? 57.564 64.926 16.918 1 41.1 ? 293 C 1
+ATOM 4643 N N . LYS Cxp A 67 ? 60.511 67.08 21.458 1 35.97 ? 294 C 1
+ATOM 4644 C CA . LYS Cxp A 67 ? 61.348 66.625 22.585 1 35.62 ? 294 C 1
+ATOM 4645 C C . LYS Cxp A 67 ? 60.459 66.338 23.803 1 34.7 ? 294 C 1
+ATOM 4646 O O . LYS Cxp A 67 ? 59.986 67.289 24.474 1 34.6 ? 294 C 1
+ATOM 4647 C CB . LYS Cxp A 67 ? 62.438 67.682 23.016 1 36.22 ? 294 C 1
+ATOM 4648 N N . HIS Cxp A 68 ? 60.266 65.051 24.108 1 32.03 ? 295 C 1
+ATOM 4649 C CA . HIS Cxp A 68 ? 59.46 64.64 25.236 1 30.77 ? 295 C 1
+ATOM 4650 C C . HIS Cxp A 68 ? 60.06 63.345 25.743 1 30.61 ? 295 C 1
+ATOM 4651 O O . HIS Cxp A 68 ? 60.59 62.577 24.957 1 31.49 ? 295 C 1
+ATOM 4652 C CB . HIS Cxp A 68 ? 57.99 64.477 24.822 1 30.42 ? 295 C 1
+ATOM 4653 C CG . HIS Cxp A 68 ? 57.066 64.235 25.978 1 30.46 ? 295 C 1
+ATOM 4654 N ND1 . HIS Cxp A 68 ? 56.395 65.25 26.629 1 32.73 ? 295 C 1
+ATOM 4655 C CD2 . HIS Cxp A 68 ? 56.735 63.096 26.625 1 29.24 ? 295 C 1
+ATOM 4656 C CE1 . HIS Cxp A 68 ? 55.683 64.735 27.624 1 30.54 ? 295 C 1
+ATOM 4657 N NE2 . HIS Cxp A 68 ? 55.878 63.43 27.64 1 28.5 ? 295 C 1
+ATOM 4658 N N . PRO Cxp A 69 ? 60.109 63.133 27.073 1 31.09 ? 296 C 1
+ATOM 4659 C CA . PRO Cxp A 69 ? 60.606 61.845 27.583 1 30.1 ? 296 C 1
+ATOM 4660 C C . PRO Cxp A 69 ? 59.89 60.584 27.045 1 30.58 ? 296 C 1
+ATOM 4661 O O . PRO Cxp A 69 ? 60.478 59.492 27.001 1 30.98 ? 296 C 1
+ATOM 4662 C CB . PRO Cxp A 69 ? 60.45 61.969 29.102 1 30.05 ? 296 C 1
+ATOM 4663 C CG . PRO Cxp A 69 ? 59.635 63.22 29.351 1 32.28 ? 296 C 1
+ATOM 4664 C CD . PRO Cxp A 69 ? 59.85 64.109 28.152 1 31.04 ? 296 C 1
+ATOM 4665 N N . ASN Cxp A 70 ? 58.644 60.72 26.599 1 30.06 ? 297 C 1
+ATOM 4666 C CA . ASN Cxp A 70 ? 57.901 59.567 26.141 1 28.61 ? 297 C 1
+ATOM 4667 C C . ASN Cxp A 70 ? 57.607 59.648 24.68 1 28.31 ? 297 C 1
+ATOM 4668 O O . ASN Cxp A 70 ? 56.595 59.09 24.244 1 28.18 ? 297 C 1
+ATOM 4669 C CB . ASN Cxp A 70 ? 56.601 59.348 26.937 1 28.41 ? 297 C 1
+ATOM 4670 C CG . ASN Cxp A 70 ? 56.825 59.422 28.4 1 28.3 ? 297 C 1
+ATOM 4671 O OD1 . ASN Cxp A 70 ? 56.558 60.443 29.009 1 28.09 ? 297 C 1
+ATOM 4672 N ND2 . ASN Cxp A 70 ? 57.355 58.362 28.976 1 28.21 ? 297 C 1
+ATOM 4673 N N . LEU Cxp A 71 ? 58.472 60.342 23.944 1 28.03 ? 298 C 1
+ATOM 4674 C CA . LEU Cxp A 71 ? 58.528 60.228 22.492 1 28.79 ? 298 C 1
+ATOM 4675 C C . LEU Cxp A 71 ? 59.922 59.793 22.078 1 29.92 ? 298 C 1
+ATOM 4676 O O . LEU Cxp A 71 ? 60.906 60.248 22.656 1 30.02 ? 298 C 1
+ATOM 4677 C CB . LEU Cxp A 71 ? 58.112 61.528 21.791 1 29.69 ? 298 C 1
+ATOM 4678 C CG . LEU Cxp A 71 ? 56.577 61.697 21.797 1 30.36 ? 298 C 1
+ATOM 4679 C CD1 . LEU Cxp A 71 ? 56.138 63.123 21.919 1 28.54 ? 298 C 1
+ATOM 4680 C CD2 . LEU Cxp A 71 ? 55.947 61.004 20.573 1 29.36 ? 298 C 1
+ATOM 4681 N N . VAL Cxp A 72 ? 60.009 58.893 21.1 1 29.94 ? 299 C 1
+ATOM 4682 C CA . VAL Cxp A 72 ? 61.32 58.399 20.639 1 31.32 ? 299 C 1
+ATOM 4683 C C . VAL Cxp A 72 ? 62.252 59.595 20.196 1 31.36 ? 299 C 1
+ATOM 4684 O O . VAL Cxp A 72 ? 61.863 60.416 19.355 1 31.48 ? 299 C 1
+ATOM 4685 C CB . VAL Cxp A 72 ? 61.147 57.312 19.529 1 30.13 ? 299 C 1
+ATOM 4686 C CG1 . VAL Cxp A 72 ? 60.468 57.953 18.334 1 33.33 ? 299 C 1
+ATOM 4687 C CG2 . VAL Cxp A 72 ? 62.471 56.742 19.102 1 28.13 ? 299 C 1
+ATOM 4688 N N . GLN Cxp A 73 ? 63.462 59.644 20.754 1 31.93 ? 300 C 1
+ATOM 4689 C CA . GLN Cxp A 73 ? 64.352 60.796 20.64 1 32.6 ? 300 C 1
+ATOM 4690 C C . GLN Cxp A 73 ? 65.173 60.733 19.416 1 32.64 ? 300 C 1
+ATOM 4691 O O . GLN Cxp A 73 ? 65.969 59.804 19.251 1 31.68 ? 300 C 1
+ATOM 4692 C CB . GLN Cxp A 73 ? 65.295 60.975 21.87 1 32.86 ? 300 C 1
+ATOM 4693 C CG . GLN Cxp A 73 ? 66.01 62.386 21.914 1 33.75 ? 300 C 1
+ATOM 4694 C CD . GLN Cxp A 73 ? 65.096 63.634 21.571 1 39.66 ? 300 C 1
+ATOM 4695 O OE1 . GLN Cxp A 73 ? 64.062 63.882 22.248 1 43.1 ? 300 C 1
+ATOM 4696 N NE2 . GLN Cxp A 73 ? 65.5 64.423 20.537 1 34.38 ? 300 C 1
+ATOM 4697 N N . LEU Cxp A 74 ? 64.953 61.731 18.553 1 34.47 ? 301 C 1
+ATOM 4698 C CA . LEU Cxp A 74 ? 65.824 61.974 17.403 1 35.18 ? 301 C 1
+ATOM 4699 C C . LEU Cxp A 74 ? 67.208 62.266 17.913 1 35.26 ? 301 C 1
+ATOM 4700 O O . LEU Cxp A 74 ? 67.374 63.122 18.779 1 35.34 ? 301 C 1
+ATOM 4701 C CB . LEU Cxp A 74 ? 65.349 63.187 16.57 1 36.2 ? 301 C 1
+ATOM 4702 C CG . LEU Cxp A 74 ? 66.219 63.394 15.31 1 37.25 ? 301 C 1
+ATOM 4703 C CD1 . LEU Cxp A 74 ? 65.992 62.226 14.286 1 36.12 ? 301 C 1
+ATOM 4704 C CD2 . LEU Cxp A 74 ? 66.105 64.788 14.64 1 35.55 ? 301 C 1
+ATOM 4705 N N . LEU Cxp A 75 ? 68.204 61.568 17.373 1 35.5 ? 302 C 1
+ATOM 4706 C CA . LEU Cxp A 75 ? 69.588 61.837 17.763 1 35.54 ? 302 C 1
+ATOM 4707 C C . LEU Cxp A 75 ? 70.351 62.579 16.668 1 37.28 ? 302 C 1
+ATOM 4708 O O . LEU Cxp A 75 ? 71.314 63.268 16.967 1 39.09 ? 302 C 1
+ATOM 4709 C CB . LEU Cxp A 75 ? 70.316 60.557 18.162 1 33.8 ? 302 C 1
+ATOM 4710 C CG . LEU Cxp A 75 ? 69.776 59.92 19.446 1 32.97 ? 302 C 1
+ATOM 4711 C CD1 . LEU Cxp A 75 ? 70.569 58.694 19.76 1 33.41 ? 302 C 1
+ATOM 4712 C CD2 . LEU Cxp A 75 ? 69.721 60.816 20.659 1 31.74 ? 302 C 1
+ATOM 4713 N N . GLY Cxp A 76 ? 69.905 62.472 15.42 1 37.51 ? 303 C 1
+ATOM 4714 C CA . GLY Cxp A 76 ? 70.665 62.946 14.32 1 39.06 ? 303 C 1
+ATOM 4715 C C . GLY Cxp A 76 ? 70.211 62.396 13.006 1 40.94 ? 303 C 1
+ATOM 4716 O O . GLY Cxp A 76 ? 69.509 61.372 12.949 1 40.76 ? 303 C 1
+ATOM 4717 N N . VAL Cxp A 77 ? 70.639 63.076 11.936 1 42.93 ? 304 C 1
+ATOM 4718 C CA . VAL Cxp A 77 ? 70.285 62.701 10.557 1 44.06 ? 304 C 1
+ATOM 4719 C C . VAL Cxp A 77 ? 71.49 62.7 9.594 1 45.93 ? 304 C 1
+ATOM 4720 O O . VAL Cxp A 77 ? 72.488 63.324 9.869 1 45.9 ? 304 C 1
+ATOM 4721 C CB . VAL Cxp A 77 ? 69.165 63.575 9.992 1 44.11 ? 304 C 1
+ATOM 4722 C CG1 . VAL Cxp A 77 ? 67.91 63.452 10.827 1 41 ? 304 C 1
+ATOM 4723 C CG2 . VAL Cxp A 77 ? 69.634 65.027 9.811 1 42.58 ? 304 C 1
+ATOM 4724 N N . CYS Cxp A 78 ? 71.395 61.947 8.497 1 47.88 ? 305 C 1
+ATOM 4725 C CA . CYS Cxp A 78 ? 72.333 62.08 7.368 1 50.19 ? 305 C 1
+ATOM 4726 C C . CYS Cxp A 78 ? 71.442 62.345 6.161 1 52.49 ? 305 C 1
+ATOM 4727 O O . CYS Cxp A 78 ? 70.805 61.437 5.621 1 52.68 ? 305 C 1
+ATOM 4728 C CB . CYS Cxp A 78 ? 73.171 60.819 7.135 1 49.67 ? 305 C 1
+ATOM 4729 S SG . CYS Cxp A 78 ? 74.184 60.221 8.529 1 48.59 ? 305 C 1
+ATOM 4730 N N . THR Cxp A 79 ? 71.334 63.613 5.781 1 54.87 ? 306 C 1
+ATOM 4731 C CA . THR Cxp A 79 ? 70.443 63.995 4.687 1 56.9 ? 306 C 1
+ATOM 4732 C C . THR Cxp A 79 ? 71.134 64.865 3.585 1 58.23 ? 306 C 1
+ATOM 4733 O O . THR Cxp A 79 ? 70.484 65.758 3.003 1 58.97 ? 306 C 1
+ATOM 4734 C CB . THR Cxp A 79 ? 69.167 64.71 5.229 1 57.43 ? 306 C 1
+ATOM 4735 O OG1 . THR Cxp A 79 ? 69.491 66.028 5.697 1 57.71 ? 306 C 1
+ATOM 4736 C CG2 . THR Cxp A 79 ? 68.505 63.921 6.339 1 57.27 ? 306 C 1
+ATOM 4737 N N . ARG Cxp A 80 ? 72.424 64.605 3.302 1 58.25 ? 307 C 1
+ATOM 4738 C CA . ARG Cxp A 80 ? 73.199 65.459 2.392 1 58.67 ? 307 C 1
+ATOM 4739 C C . ARG Cxp A 80 ? 73.459 64.724 1.089 1 58.62 ? 307 C 1
+ATOM 4740 O O . ARG Cxp A 80 ? 73.349 65.3 -0.008 1 58.37 ? 307 C 1
+ATOM 4741 C CB . ARG Cxp A 80 ? 74.528 65.905 3.037 1 59.34 ? 307 C 1
+ATOM 4742 N N . GLU Cxp A 81 ? 73.813 63.452 1.24 1 57.94 ? 308 C 1
+ATOM 4743 C CA . GLU Cxp A 81 ? 73.9 62.501 0.149 1 57.93 ? 308 C 1
+ATOM 4744 C C . GLU Cxp A 81 ? 73.335 61.165 0.629 1 57.44 ? 308 C 1
+ATOM 4745 O O . GLU Cxp A 81 ? 73.423 60.858 1.809 1 56.9 ? 308 C 1
+ATOM 4746 C CB . GLU Cxp A 81 ? 75.371 62.299 -0.285 1 58.24 ? 308 C 1
+ATOM 4747 N N . PRO Cxp A 82 ? 72.758 60.364 -0.29 1 57.74 ? 309 C 1
+ATOM 4748 C CA . PRO Cxp A 82 ? 72.451 58.929 -0.044 1 56.87 ? 309 C 1
+ATOM 4749 C C . PRO Cxp A 82 ? 73.653 58.079 0.454 1 56.34 ? 309 C 1
+ATOM 4750 O O . PRO Cxp A 82 ? 74.805 58.347 0.069 1 57.93 ? 309 C 1
+ATOM 4751 C CB . PRO Cxp A 82 ? 71.984 58.436 -1.419 1 57.16 ? 309 C 1
+ATOM 4752 C CG . PRO Cxp A 82 ? 71.429 59.685 -2.104 1 57.56 ? 309 C 1
+ATOM 4753 C CD . PRO Cxp A 82 ? 72.302 60.817 -1.63 1 57.75 ? 309 C 1
+ATOM 4754 N N . PRO Cxp A 83 ? 73.403 57.061 1.311 1 55.04 ? 310 C 1
+ATOM 4755 C CA . PRO Cxp A 83 ? 72.077 56.711 1.839 1 53.33 ? 310 C 1
+ATOM 4756 C C . PRO Cxp A 83 ? 71.639 57.701 2.941 1 51.22 ? 310 C 1
+ATOM 4757 O O . PRO Cxp A 83 ? 72.457 58.187 3.721 1 49.76 ? 310 C 1
+ATOM 4758 C CB . PRO Cxp A 83 ? 72.274 55.286 2.379 1 53.59 ? 310 C 1
+ATOM 4759 C CG . PRO Cxp A 83 ? 73.743 55.206 2.749 1 55 ? 310 C 1
+ATOM 4760 C CD . PRO Cxp A 83 ? 74.473 56.188 1.849 1 55.08 ? 310 C 1
+ATOM 4761 N N . PHE Cxp A 84 ? 70.359 58.035 2.939 1 49.85 ? 311 C 1
+ATOM 4762 C CA . PHE Cxp A 84 ? 69.772 58.902 3.97 1 49.12 ? 311 C 1
+ATOM 4763 C C . PHE Cxp A 84 ? 69.475 58.134 5.268 1 46.62 ? 311 C 1
+ATOM 4764 O O . PHE Cxp A 84 ? 68.99 56.992 5.242 1 46.3 ? 311 C 1
+ATOM 4765 C CB . PHE Cxp A 84 ? 68.557 59.643 3.436 1 49.75 ? 311 C 1
+ATOM 4766 C CG . PHE Cxp A 84 ? 68.826 60.332 2.139 1 53.99 ? 311 C 1
+ATOM 4767 C CD1 . PHE Cxp A 84 ? 68.677 59.65 0.921 1 58.85 ? 311 C 1
+ATOM 4768 C CD2 . PHE Cxp A 84 ? 69.271 61.648 2.116 1 57.35 ? 311 C 1
+ATOM 4769 C CE1 . PHE Cxp A 84 ? 68.943 60.294 -0.307 1 60.7 ? 311 C 1
+ATOM 4770 C CE2 . PHE Cxp A 84 ? 69.544 62.306 0.901 1 58.89 ? 311 C 1
+ATOM 4771 C CZ . PHE Cxp A 84 ? 69.368 61.637 -0.307 1 58.19 ? 311 C 1
+ATOM 4772 N N . TYR Cxp A 85 ? 69.869 58.755 6.376 1 43.4 ? 312 C 1
+ATOM 4773 C CA . TYR Cxp A 85 ? 69.746 58.2 7.71 1 41.07 ? 312 C 1
+ATOM 4774 C C . TYR Cxp A 85 ? 68.853 59.082 8.502 1 38.85 ? 312 C 1
+ATOM 4775 O O . TYR Cxp A 85 ? 68.907 60.296 8.37 1 38.81 ? 312 C 1
+ATOM 4776 C CB . TYR Cxp A 85 ? 71.086 58.228 8.44 1 40.81 ? 312 C 1
+ATOM 4777 C CG . TYR Cxp A 85 ? 72.068 57.162 8.07 1 41.52 ? 312 C 1
+ATOM 4778 C CD1 . TYR Cxp A 85 ? 73.237 57.015 8.817 1 43.39 ? 312 C 1
+ATOM 4779 C CD2 . TYR Cxp A 85 ? 71.846 56.29 6.99 1 39.21 ? 312 C 1
+ATOM 4780 C CE1 . TYR Cxp A 85 ? 74.164 56.038 8.509 1 43.68 ? 312 C 1
+ATOM 4781 C CE2 . TYR Cxp A 85 ? 72.761 55.294 6.686 1 38.99 ? 312 C 1
+ATOM 4782 C CZ . TYR Cxp A 85 ? 73.92 55.185 7.443 1 42.48 ? 312 C 1
+ATOM 4783 O OH . TYR Cxp A 85 ? 74.862 54.22 7.189 1 43.01 ? 312 C 1
+ATOM 4784 N N . ILE Cxp A 86 ? 68.049 58.45 9.344 1 37.15 ? 313 C 1
+ATOM 4785 C CA . ILE Cxp A 86 ? 67.409 59.118 10.486 1 35.74 ? 313 C 1
+ATOM 4786 C C . ILE Cxp A 86 ? 67.749 58.236 11.64 1 34.1 ? 313 C 1
+ATOM 4787 O O . ILE Cxp A 86 ? 67.579 57.024 11.54 1 32.83 ? 313 C 1
+ATOM 4788 C CB . ILE Cxp A 86 ? 65.914 59.237 10.348 1 35.77 ? 313 C 1
+ATOM 4789 C CG1 . ILE Cxp A 86 ? 65.55 60.172 9.194 1 35.59 ? 313 C 1
+ATOM 4790 C CG2 . ILE Cxp A 86 ? 65.267 59.719 11.684 1 37.01 ? 313 C 1
+ATOM 4791 C CD1 . ILE Cxp A 86 ? 63.992 60.22 8.911 1 37.9 ? 313 C 1
+ATOM 4792 N N . ILE Cxp A 87 ? 68.297 58.855 12.698 1 32.87 ? 314 C 1
+ATOM 4793 C CA . ILE Cxp A 87 ? 68.903 58.136 13.816 1 31.79 ? 314 C 1
+ATOM 4794 C C . ILE Cxp A 87 ? 68.193 58.507 15.07 1 31.19 ? 314 C 1
+ATOM 4795 O O . ILE Cxp A 87 ? 68.008 59.688 15.34 1 30.65 ? 314 C 1
+ATOM 4796 C CB . ILE Cxp A 87 ? 70.424 58.436 13.925 1 32.94 ? 314 C 1
+ATOM 4797 C CG1 . ILE Cxp A 87 ? 71.072 58.155 12.561 1 30.4 ? 314 C 1
+ATOM 4798 C CG2 . ILE Cxp A 87 ? 71.124 57.589 15.087 1 31.72 ? 314 C 1
+ATOM 4799 C CD1 . ILE Cxp A 87 ? 72.283 58.961 12.208 1 29.6 ? 314 C 1
+ATOM 4800 N N . THR Cxp A 88 ? 67.723 57.504 15.818 1 30.3 ? 315 C 1
+ATOM 4801 C CA . THR Cxp A 88 ? 67.104 57.8 17.119 1 28.73 ? 315 C 1
+ATOM 4802 C C . THR Cxp A 88 ? 67.714 56.982 18.251 1 29.11 ? 315 C 1
+ATOM 4803 O O . THR Cxp A 88 ? 68.569 56.097 18.037 1 28.44 ? 315 C 1
+ATOM 4804 C CB . THR Cxp A 88 ? 65.559 57.569 17.104 1 29.58 ? 315 C 1
+ATOM 4805 O OG1 . THR Cxp A 88 ? 65.292 56.165 17.041 1 25.95 ? 315 C 1
+ATOM 4806 C CG2 . THR Cxp A 88 ? 64.918 58.267 15.934 1 28.8 ? 315 C 1
+ATOM 4807 N N . GLU Cxp A 89 ? 67.256 57.259 19.466 1 28.71 ? 316 C 1
+ATOM 4808 C CA . GLU Cxp A 89 ? 67.556 56.377 20.594 1 29.46 ? 316 C 1
+ATOM 4809 C C . GLU Cxp A 89 ? 67.131 54.92 20.346 1 29.7 ? 316 C 1
+ATOM 4810 O O . GLU Cxp A 89 ? 66.226 54.641 19.567 1 31.12 ? 316 C 1
+ATOM 4811 C CB . GLU Cxp A 89 ? 66.854 56.916 21.882 1 29 ? 316 C 1
+ATOM 4812 C CG . GLU Cxp A 89 ? 65.334 56.914 21.826 1 29.49 ? 316 C 1
+ATOM 4813 C CD . GLU Cxp A 89 ? 64.739 57.451 23.065 1 30.64 ? 316 C 1
+ATOM 4814 O OE1 . GLU Cxp A 89 ? 63.881 58.309 22.958 1 32.87 ? 316 C 1
+ATOM 4815 O OE2 . GLU Cxp A 89 ? 65.194 57.123 24.176 1 33.46 ? 316 C 1
+ATOM 4816 N N . PHE Cxp A 90 ? 67.765 53.989 21.03 1 29.98 ? 317 C 1
+ATOM 4817 C CA . PHE Cxp A 90 ? 67.45 52.586 20.886 1 29.94 ? 317 C 1
+ATOM 4818 C C . PHE Cxp A 90 ? 66.693 52.151 22.165 1 31.45 ? 317 C 1
+ATOM 4819 O O . PHE Cxp A 90 ? 67.057 52.547 23.285 1 30.56 ? 317 C 1
+ATOM 4820 C CB . PHE Cxp A 90 ? 68.719 51.763 20.661 1 28.67 ? 317 C 1
+ATOM 4821 C CG . PHE Cxp A 90 ? 68.478 50.271 20.568 1 27.87 ? 317 C 1
+ATOM 4822 C CD1 . PHE Cxp A 90 ? 68.357 49.652 19.357 1 23.04 ? 317 C 1
+ATOM 4823 C CD2 . PHE Cxp A 90 ? 68.372 49.501 21.709 1 28.03 ? 317 C 1
+ATOM 4824 C CE1 . PHE Cxp A 90 ? 68.165 48.287 19.279 1 25.9 ? 317 C 1
+ATOM 4825 C CE2 . PHE Cxp A 90 ? 68.168 48.136 21.643 1 28.02 ? 317 C 1
+ATOM 4826 C CZ . PHE Cxp A 90 ? 68.029 47.527 20.408 1 25.93 ? 317 C 1
+ATOM 4827 N N . MET Cxp A 91 ? 65.6 51.395 21.975 1 32.91 ? 318 C 1
+ATOM 4828 C CA . MET Cxp A 91 ? 64.687 51.072 23.087 1 34.27 ? 318 C 1
+ATOM 4829 C C . MET Cxp A 91 ? 64.825 49.585 23.311 1 34.09 ? 318 C 1
+ATOM 4830 O O . MET Cxp A 91 ? 64.488 48.834 22.426 1 33.66 ? 318 C 1
+ATOM 4831 C CB . MET Cxp A 91 ? 63.247 51.45 22.726 1 33.92 ? 318 C 1
+ATOM 4832 C CG . MET Cxp A 91 ? 63.058 52.948 22.613 1 32.33 ? 318 C 1
+ATOM 4833 S SD . MET Cxp A 91 ? 63.307 53.748 24.18 1 34.75 ? 318 C 1
+ATOM 4834 C CE . MET Cxp A 91 ? 61.852 53.336 25.129 1 29.86 ? 318 C 1
+ATOM 4835 N N . THR Cxp A 92 ? 65.371 49.193 24.47 1 34.88 ? 319 C 1
+ATOM 4836 C CA . THR Cxp A 92 ? 65.833 47.797 24.733 1 35.17 ? 319 C 1
+ATOM 4837 C C . THR Cxp A 92 ? 64.81 46.729 24.429 1 34.12 ? 319 C 1
+ATOM 4838 O O . THR Cxp A 92 ? 65.169 45.657 23.913 1 34.69 ? 319 C 1
+ATOM 4839 C CB . THR Cxp A 92 ? 66.146 47.551 26.226 1 35.86 ? 319 C 1
+ATOM 4840 O OG1 . THR Cxp A 92 ? 66.969 48.587 26.743 1 38.63 ? 319 C 1
+ATOM 4841 C CG2 . THR Cxp A 92 ? 66.829 46.197 26.433 1 38.8 ? 319 C 1
+ATOM 4842 N N . TYR Cxp A 93 ? 63.541 46.996 24.734 1 32.14 ? 320 C 1
+ATOM 4843 C CA . TYR Cxp A 93 ? 62.583 45.894 24.767 1 32.13 ? 320 C 1
+ATOM 4844 C C . TYR Cxp A 93 ? 61.651 45.78 23.573 1 30.97 ? 320 C 1
+ATOM 4845 O O . TYR Cxp A 93 ? 60.677 45.046 23.639 1 32.21 ? 320 C 1
+ATOM 4846 C CB . TYR Cxp A 93 ? 61.822 45.842 26.12 1 33.77 ? 320 C 1
+ATOM 4847 C CG . TYR Cxp A 93 ? 62.708 45.399 27.251 1 34.42 ? 320 C 1
+ATOM 4848 C CD1 . TYR Cxp A 93 ? 63.527 46.294 27.899 1 37.57 ? 320 C 1
+ATOM 4849 C CD2 . TYR Cxp A 93 ? 62.771 44.062 27.626 1 40.05 ? 320 C 1
+ATOM 4850 C CE1 . TYR Cxp A 93 ? 64.392 45.906 28.916 1 38.56 ? 320 C 1
+ATOM 4851 C CE2 . TYR Cxp A 93 ? 63.623 43.64 28.65 1 42.93 ? 320 C 1
+ATOM 4852 C CZ . TYR Cxp A 93 ? 64.431 44.585 29.299 1 41.64 ? 320 C 1
+ATOM 4853 O OH . TYR Cxp A 93 ? 65.288 44.192 30.327 1 42.34 ? 320 C 1
+ATOM 4854 N N . GLY Cxp A 94 ? 61.926 46.515 22.505 1 28.62 ? 321 C 1
+ATOM 4855 C CA . GLY Cxp A 94 ? 61.148 46.414 21.286 1 27.33 ? 321 C 1
+ATOM 4856 C C . GLY Cxp A 94 ? 59.784 47.035 21.343 1 26.82 ? 321 C 1
+ATOM 4857 O O . GLY Cxp A 94 ? 59.564 47.937 22.124 1 26.45 ? 321 C 1
+ATOM 4858 N N . ASN Cxp A 95 ? 58.837 46.563 20.532 1 26.09 ? 322 C 1
+ATOM 4859 C CA . ASN Cxp A 95 ? 57.583 47.273 20.503 1 26.38 ? 322 C 1
+ATOM 4860 C C . ASN Cxp A 95 ? 56.643 46.789 21.617 1 26.08 ? 322 C 1
+ATOM 4861 O O . ASN Cxp A 95 ? 56.724 45.626 22.065 1 26.22 ? 322 C 1
+ATOM 4862 C CB . ASN Cxp A 95 ? 56.937 47.29 19.096 1 26.15 ? 322 C 1
+ATOM 4863 C CG . ASN Cxp A 95 ? 56.45 45.916 18.682 1 28.9 ? 322 C 1
+ATOM 4864 O OD1 . ASN Cxp A 95 ? 57.197 45.11 18.091 1 27.25 ? 322 C 1
+ATOM 4865 N ND2 . ASN Cxp A 95 ? 55.216 45.598 19.076 1 27.05 ? 322 C 1
+ATOM 4866 N N . LEU Cxp A 96 ? 55.749 47.697 22.019 1 25.29 ? 323 C 1
+ATOM 4867 C CA . LEU Cxp A 96 ? 54.79 47.508 23.081 1 24.95 ? 323 C 1
+ATOM 4868 C C . LEU Cxp A 96 ? 53.83 46.368 22.815 1 25.9 ? 323 C 1
+ATOM 4869 O O . LEU Cxp A 96 ? 53.48 45.631 23.742 1 27.54 ? 323 C 1
+ATOM 4870 C CB . LEU Cxp A 96 ? 54.041 48.819 23.384 1 24.42 ? 323 C 1
+ATOM 4871 C CG . LEU Cxp A 96 ? 53.012 48.71 24.513 1 25.65 ? 323 C 1
+ATOM 4872 C CD1 . LEU Cxp A 96 ? 53.764 48.266 25.804 1 24.9 ? 323 C 1
+ATOM 4873 C CD2 . LEU Cxp A 96 ? 52.186 49.997 24.724 1 23.47 ? 323 C 1
+ATOM 4874 N N . LEU Cxp A 97 ? 53.444 46.145 21.569 1 26.34 ? 324 C 1
+ATOM 4875 C CA . LEU Cxp A 97 ? 52.553 45.001 21.269 1 26.36 ? 324 C 1
+ATOM 4876 C C . LEU Cxp A 97 ? 53.146 43.617 21.633 1 26.76 ? 324 C 1
+ATOM 4877 O O . LEU Cxp A 97 ? 52.533 42.833 22.403 1 28.66 ? 324 C 1
+ATOM 4878 C CB . LEU Cxp A 97 ? 52.072 45.045 19.798 1 25.84 ? 324 C 1
+ATOM 4879 C CG . LEU Cxp A 97 ? 50.969 44.044 19.437 1 26.74 ? 324 C 1
+ATOM 4880 C CD1 . LEU Cxp A 97 ? 49.761 44.248 20.276 1 22.06 ? 324 C 1
+ATOM 4881 C CD2 . LEU Cxp A 97 ? 50.593 44.115 17.96 1 26.73 ? 324 C 1
+ATOM 4882 N N . ASP Cxp A 98 ? 54.291 43.283 21.049 1 25.83 ? 325 C 1
+ATOM 4883 C CA . ASP Cxp A 98 ? 54.984 42.071 21.363 1 25.89 ? 325 C 1
+ATOM 4884 C C . ASP Cxp A 98 ? 55.443 42.017 22.812 1 25.84 ? 325 C 1
+ATOM 4885 O O . ASP Cxp A 98 ? 55.375 40.977 23.443 1 26.32 ? 325 C 1
+ATOM 4886 C CB . ASP Cxp A 98 ? 56.203 41.956 20.5 1 27.19 ? 325 C 1
+ATOM 4887 C CG . ASP Cxp A 98 ? 55.86 41.893 19.062 1 31.79 ? 325 C 1
+ATOM 4888 O OD1 . ASP Cxp A 98 ? 54.677 41.521 18.699 1 33.93 ? 325 C 1
+ATOM 4889 O OD2 . ASP Cxp A 98 ? 56.786 42.248 18.314 1 34.17 ? 325 C 1
+ATOM 4890 N N . TYR Cxp A 99 ? 55.885 43.129 23.365 1 25.83 ? 326 C 1
+ATOM 4891 C CA . TYR Cxp A 99 ? 56.204 43.137 24.766 1 24.71 ? 326 C 1
+ATOM 4892 C C . TYR Cxp A 99 ? 55.017 42.706 25.685 1 24.84 ? 326 C 1
+ATOM 4893 O O . TYR Cxp A 99 ? 55.173 41.873 26.595 1 24.46 ? 326 C 1
+ATOM 4894 C CB . TYR Cxp A 99 ? 56.726 44.5 25.132 1 24.19 ? 326 C 1
+ATOM 4895 C CG . TYR Cxp A 99 ? 57.096 44.639 26.581 1 23.57 ? 326 C 1
+ATOM 4896 C CD1 . TYR Cxp A 99 ? 58.352 44.217 27.023 1 24.35 ? 326 C 1
+ATOM 4897 C CD2 . TYR Cxp A 99 ? 56.208 45.178 27.516 1 22 ? 326 C 1
+ATOM 4898 C CE1 . TYR Cxp A 99 ? 58.734 44.32 28.34 1 27.09 ? 326 C 1
+ATOM 4899 C CE2 . TYR Cxp A 99 ? 56.59 45.324 28.863 1 24.65 ? 326 C 1
+ATOM 4900 C CZ . TYR Cxp A 99 ? 57.871 44.894 29.252 1 29.89 ? 326 C 1
+ATOM 4901 O OH . TYR Cxp A 99 ? 58.35 45.003 30.551 1 32.75 ? 326 C 1
+ATOM 4902 N N . LEU Cxp A 100 ? 53.837 43.249 25.436 1 25.45 ? 327 C 1
+ATOM 4903 C CA . LEU Cxp A 100 ? 52.619 42.866 26.204 1 26.08 ? 327 C 1
+ATOM 4904 C C . LEU Cxp A 100 ? 52.266 41.361 26.035 1 26.72 ? 327 C 1
+ATOM 4905 O O . LEU Cxp A 100 ? 51.879 40.675 26.981 1 27.31 ? 327 C 1
+ATOM 4906 C CB . LEU Cxp A 100 ? 51.47 43.741 25.718 1 26.82 ? 327 C 1
+ATOM 4907 C CG . LEU Cxp A 100 ? 51.474 45.21 26.149 1 26.03 ? 327 C 1
+ATOM 4908 C CD1 . LEU Cxp A 100 ? 50.317 45.926 25.454 1 27.43 ? 327 C 1
+ATOM 4909 C CD2 . LEU Cxp A 100 ? 51.264 45.234 27.609 1 28.79 ? 327 C 1
+ATOM 4910 N N . ARG Cxp A 101 ? 52.468 40.831 24.827 1 27.11 ? 328 C 1
+ATOM 4911 C CA . ARG Cxp A 101 ? 52.095 39.453 24.537 1 27.47 ? 328 C 1
+ATOM 4912 C C . ARG Cxp A 101 ? 53.08 38.463 25.19 1 28.16 ? 328 C 1
+ATOM 4913 O O . ARG Cxp A 101 ? 52.683 37.418 25.682 1 28.18 ? 328 C 1
+ATOM 4914 C CB . ARG Cxp A 101 ? 52.043 39.222 23.011 1 27.33 ? 328 C 1
+ATOM 4915 C CG . ARG Cxp A 101 ? 50.92 39.879 22.359 1 25.73 ? 328 C 1
+ATOM 4916 C CD . ARG Cxp A 101 ? 50.999 39.745 20.863 1 24.52 ? 328 C 1
+ATOM 4917 N NE . ARG Cxp A 101 ? 49.75 40.278 20.328 1 27.13 ? 328 C 1
+ATOM 4918 C CZ . ARG Cxp A 101 ? 49.462 40.492 19.046 1 32.27 ? 328 C 1
+ATOM 4919 N NH1 . ARG Cxp A 101 ? 50.35 40.227 18.081 1 33.28 ? 328 C 1
+ATOM 4920 N NH2 . ARG Cxp A 101 ? 48.245 40.967 18.717 1 30.61 ? 328 C 1
+ATOM 4921 N N . GLU Cxp A 102 ? 54.357 38.823 25.19 1 28.08 ? 329 C 1
+ATOM 4922 C CA . GLU Cxp A 102 ? 55.431 37.971 25.671 1 29.01 ? 329 C 1
+ATOM 4923 C C . GLU Cxp A 102 ? 55.803 38.136 27.151 1 27.98 ? 329 C 1
+ATOM 4924 O O . GLU Cxp A 102 ? 56.618 37.405 27.67 1 29.17 ? 329 C 1
+ATOM 4925 C CB . GLU Cxp A 102 ? 56.67 38.222 24.775 1 28.61 ? 329 C 1
+ATOM 4926 C CG . GLU Cxp A 102 ? 56.307 37.875 23.328 1 31.55 ? 329 C 1
+ATOM 4927 C CD . GLU Cxp A 102 ? 57.337 38.298 22.33 1 36.55 ? 329 C 1
+ATOM 4928 O OE1 . GLU Cxp A 102 ? 58.396 38.729 22.754 1 41.78 ? 329 C 1
+ATOM 4929 O OE2 . GLU Cxp A 102 ? 57.083 38.222 21.105 1 40.89 ? 329 C 1
+ATOM 4930 N N . CYS Cxp A 103 ? 55.219 39.097 27.827 1 26.94 ? 330 C 1
+ATOM 4931 C CA . CYS Cxp A 103 ? 55.713 39.474 29.139 1 26.74 ? 330 C 1
+ATOM 4932 C C . CYS Cxp A 103 ? 55.252 38.476 30.223 1 26.77 ? 330 C 1
+ATOM 4933 O O . CYS Cxp A 103 ? 54.31 37.698 30.018 1 28.73 ? 330 C 1
+ATOM 4934 C CB . CYS Cxp A 103 ? 55.275 40.917 29.497 1 24.84 ? 330 C 1
+ATOM 4935 S SG . CYS Cxp A 103 ? 53.53 41.025 29.985 1 26.47 ? 330 C 1
+ATOM 4936 N N . ASN Cxp A 104 ? 55.973 38.51 31.328 1 25.48 ? 331 C 1
+ATOM 4937 C CA . ASN Cxp A 104 ? 55.625 37.941 32.603 1 25.8 ? 331 C 1
+ATOM 4938 C C . ASN Cxp A 104 ? 54.625 38.878 33.273 1 25.68 ? 331 C 1
+ATOM 4939 O O . ASN Cxp A 104 ? 54.987 40.014 33.63 1 25.35 ? 331 C 1
+ATOM 4940 C CB . ASN Cxp A 104 ? 56.908 37.892 33.457 1 24.09 ? 331 C 1
+ATOM 4941 C CG . ASN Cxp A 104 ? 56.653 37.478 34.899 1 24.91 ? 331 C 1
+ATOM 4942 O OD1 . ASN Cxp A 104 ? 55.503 37.397 35.355 1 27.05 ? 331 C 1
+ATOM 4943 N ND2 . ASN Cxp A 104 ? 57.742 37.237 35.65 1 21.21 ? 331 C 1
+ATOM 4944 N N . ARG Cxp A 105 ? 53.396 38.389 33.457 1 25 ? 332 C 1
+ATOM 4945 C CA . ARG Cxp A 105 ? 52.296 39.24 33.932 1 25.27 ? 332 C 1
+ATOM 4946 C C . ARG Cxp A 105 ? 52.387 39.61 35.392 1 26.54 ? 332 C 1
+ATOM 4947 O O . ARG Cxp A 105 ? 51.728 40.586 35.873 1 27.3 ? 332 C 1
+ATOM 4948 C CB . ARG Cxp A 105 ? 50.912 38.597 33.618 1 24.26 ? 332 C 1
+ATOM 4949 C CG . ARG Cxp A 105 ? 50.591 38.638 32.123 1 22.1 ? 332 C 1
+ATOM 4950 C CD . ARG Cxp A 105 ? 49.135 38.354 31.831 1 24.05 ? 332 C 1
+ATOM 4951 N NE . ARG Cxp A 105 ? 48.931 38.157 30.382 1 20.27 ? 332 C 1
+ATOM 4952 C CZ . ARG Cxp A 105 ? 47.768 37.983 29.768 1 18.56 ? 332 C 1
+ATOM 4953 N NH1 . ARG Cxp A 105 ? 46.583 38.011 30.414 1 16.5 ? 332 C 1
+ATOM 4954 N NH2 . ARG Cxp A 105 ? 47.82 37.814 28.475 1 14.76 ? 332 C 1
+ATOM 4955 N N . GLN Cxp A 106 ? 53.095 38.778 36.142 1 26.7 ? 333 C 1
+ATOM 4956 C CA . GLN Cxp A 106 ? 53.339 39.106 37.546 1 28.35 ? 333 C 1
+ATOM 4957 C C . GLN Cxp A 106 ? 54.196 40.386 37.664 1 28.11 ? 333 C 1
+ATOM 4958 O O . GLN Cxp A 106 ? 54.032 41.136 38.561 1 28.28 ? 333 C 1
+ATOM 4959 C CB . GLN Cxp A 106 ? 53.993 37.946 38.277 1 25.68 ? 333 C 1
+ATOM 4960 C CG . GLN Cxp A 106 ? 53.123 36.775 38.271 1 25.98 ? 333 C 1
+ATOM 4961 C CD . GLN Cxp A 106 ? 51.889 37.015 39.068 1 29.03 ? 333 C 1
+ATOM 4962 O OE1 . GLN Cxp A 106 ? 51.972 37.283 40.263 1 31.15 ? 333 C 1
+ATOM 4963 N NE2 . GLN Cxp A 106 ? 50.728 36.91 38.43 1 23.76 ? 333 C 1
+ATOM 4964 N N . GLU Cxp A 107 ? 55.069 40.604 36.702 1 28.29 ? 334 C 1
+ATOM 4965 C CA . GLU Cxp A 107 ? 55.906 41.79 36.651 1 29.77 ? 334 C 1
+ATOM 4966 C C . GLU Cxp A 107 ? 55.181 42.93 35.962 1 28.23 ? 334 C 1
+ATOM 4967 O O . GLU Cxp A 107 ? 55.136 44.028 36.456 1 28.6 ? 334 C 1
+ATOM 4968 C CB . GLU Cxp A 107 ? 57.164 41.414 35.869 1 30.6 ? 334 C 1
+ATOM 4969 C CG . GLU Cxp A 107 ? 58.103 42.532 35.737 1 38.16 ? 334 C 1
+ATOM 4970 C CD . GLU Cxp A 107 ? 59.091 42.286 34.601 1 42.93 ? 334 C 1
+ATOM 4971 O OE1 . GLU Cxp A 107 ? 59.395 41.103 34.349 1 48.94 ? 334 C 1
+ATOM 4972 O OE2 . GLU Cxp A 107 ? 59.572 43.26 34.007 1 39.28 ? 334 C 1
+ATOM 4973 N N . VAL Cxp A 108 ? 54.583 42.654 34.8 1 28 ? 335 C 1
+ATOM 4974 C CA . VAL Cxp A 108 ? 53.817 43.646 34.068 1 26.68 ? 335 C 1
+ATOM 4975 C C . VAL Cxp A 108 ? 52.386 43.468 34.482 1 26.44 ? 335 C 1
+ATOM 4976 O O . VAL Cxp A 108 ? 51.561 42.954 33.717 1 25.74 ? 335 C 1
+ATOM 4977 C CB . VAL Cxp A 108 ? 53.951 43.478 32.528 1 27.19 ? 335 C 1
+ATOM 4978 C CG1 . VAL Cxp A 108 ? 53.137 44.532 31.787 1 24.61 ? 335 C 1
+ATOM 4979 C CG2 . VAL Cxp A 108 ? 55.404 43.488 32.111 1 25.35 ? 335 C 1
+ATOM 4980 N N . ASN Cxp A 109 ? 52.118 43.928 35.702 1 26.38 ? 336 C 1
+ATOM 4981 C CA . ASN Cxp A 109 ? 50.825 43.818 36.384 1 26.85 ? 336 C 1
+ATOM 4982 C C . ASN Cxp A 109 ? 50.104 45.124 36.248 1 27.3 ? 336 C 1
+ATOM 4983 O O . ASN Cxp A 109 ? 50.527 45.994 35.484 1 28.81 ? 336 C 1
+ATOM 4984 C CB . ASN Cxp A 109 ? 51.007 43.486 37.886 1 25.92 ? 336 C 1
+ATOM 4985 C CG . ASN Cxp A 109 ? 51.852 44.548 38.646 1 28.59 ? 336 C 1
+ATOM 4986 O OD1 . ASN Cxp A 109 ? 52.127 45.643 38.135 1 32.5 ? 336 C 1
+ATOM 4987 N ND2 . ASN Cxp A 109 ? 52.213 44.244 39.891 1 27.16 ? 336 C 1
+ATOM 4988 N N . ALA Cxp A 110 ? 49.019 45.25 37.006 1 26.74 ? 337 C 1
+ATOM 4989 C CA . ALA Cxp A 110 ? 48.023 46.286 36.893 1 25.73 ? 337 C 1
+ATOM 4990 C C . ALA Cxp A 110 ? 48.553 47.694 37.074 1 26.16 ? 337 C 1
+ATOM 4991 O O . ALA Cxp A 110 ? 48.119 48.581 36.365 1 28.27 ? 337 C 1
+ATOM 4992 C CB . ALA Cxp A 110 ? 46.896 45.998 37.907 1 24.3 ? 337 C 1
+ATOM 4993 N N . VAL Cxp A 111 ? 49.451 47.902 38.041 1 26.55 ? 338 C 1
+ATOM 4994 C CA . VAL Cxp A 111 ? 50.212 49.127 38.235 1 27.24 ? 338 C 1
+ATOM 4995 C C . VAL Cxp A 111 ? 51.12 49.467 37.025 1 27.11 ? 338 C 1
+ATOM 4996 O O . VAL Cxp A 111 ? 51.132 50.599 36.52 1 27.56 ? 338 C 1
+ATOM 4997 C CB . VAL Cxp A 111 ? 51.071 49.038 39.561 1 28.13 ? 338 C 1
+ATOM 4998 C CG1 . VAL Cxp A 111 ? 51.921 50.267 39.747 1 29.49 ? 338 C 1
+ATOM 4999 C CG2 . VAL Cxp A 111 ? 50.164 48.95 40.77 1 30.03 ? 338 C 1
+ATOM 5000 N N . VAL Cxp A 112 ? 51.879 48.494 36.533 1 26.45 ? 339 C 1
+ATOM 5001 C CA . VAL Cxp A 112 ? 52.6 48.742 35.321 1 24.79 ? 339 C 1
+ATOM 5002 C C . VAL Cxp A 112 ? 51.683 49.154 34.136 1 26.03 ? 339 C 1
+ATOM 5003 O O . VAL Cxp A 112 ? 51.926 50.197 33.453 1 25.42 ? 339 C 1
+ATOM 5004 C CB . VAL Cxp A 112 ? 53.502 47.594 35.049 1 25.66 ? 339 C 1
+ATOM 5005 C CG1 . VAL Cxp A 112 ? 54.285 47.785 33.693 1 19.24 ? 339 C 1
+ATOM 5006 C CG2 . VAL Cxp A 112 ? 54.432 47.434 36.332 1 20.59 ? 339 C 1
+ATOM 5007 N N . LEU Cxp A 113 ? 50.618 48.385 33.889 1 25.73 ? 340 C 1
+ATOM 5008 C CA . LEU Cxp A 113 ? 49.712 48.768 32.777 1 25.98 ? 340 C 1
+ATOM 5009 C C . LEU Cxp A 113 ? 49.262 50.208 32.866 1 26.02 ? 340 C 1
+ATOM 5010 O O . LEU Cxp A 113 ? 49.304 50.941 31.905 1 26.67 ? 340 C 1
+ATOM 5011 C CB . LEU Cxp A 113 ? 48.507 47.814 32.706 1 26.25 ? 340 C 1
+ATOM 5012 C CG . LEU Cxp A 113 ? 48.922 46.332 32.524 1 23.41 ? 340 C 1
+ATOM 5013 C CD1 . LEU Cxp A 113 ? 47.637 45.537 32.42 1 17.32 ? 340 C 1
+ATOM 5014 C CD2 . LEU Cxp A 113 ? 49.829 46.086 31.291 1 22.07 ? 340 C 1
+ATOM 5015 N N . LEU Cxp A 114 ? 48.853 50.629 34.038 1 27.65 ? 341 C 1
+ATOM 5016 C CA . LEU Cxp A 114 ? 48.437 52.025 34.29 1 30.05 ? 341 C 1
+ATOM 5017 C C . LEU Cxp A 114 ? 49.544 53.035 34.027 1 28.28 ? 341 C 1
+ATOM 5018 O O . LEU Cxp A 114 ? 49.332 54.089 33.427 1 29.36 ? 341 C 1
+ATOM 5019 C CB . LEU Cxp A 114 ? 47.935 52.152 35.736 1 29.97 ? 341 C 1
+ATOM 5020 C CG . LEU Cxp A 114 ? 46.796 53.097 36.098 1 35.87 ? 341 C 1
+ATOM 5021 C CD1 . LEU Cxp A 114 ? 45.548 52.723 35.306 1 35.36 ? 341 C 1
+ATOM 5022 C CD2 . LEU Cxp A 114 ? 46.504 53.018 37.665 1 34.02 ? 341 C 1
+ATOM 5023 N N . TYR Cxp A 115 ? 50.736 52.702 34.453 1 27.63 ? 342 C 1
+ATOM 5024 C CA . TYR Cxp A 115 ? 51.907 53.54 34.186 1 27.41 ? 342 C 1
+ATOM 5025 C C . TYR Cxp A 115 ? 52.259 53.628 32.741 1 26.73 ? 342 C 1
+ATOM 5026 O O . TYR Cxp A 115 ? 52.657 54.719 32.298 1 26.39 ? 342 C 1
+ATOM 5027 C CB . TYR Cxp A 115 ? 53.08 53.012 34.955 1 27.45 ? 342 C 1
+ATOM 5028 C CG . TYR Cxp A 115 ? 54.435 53.659 34.703 1 29.93 ? 342 C 1
+ATOM 5029 C CD1 . TYR Cxp A 115 ? 54.651 55.066 34.834 1 30.57 ? 342 C 1
+ATOM 5030 C CD2 . TYR Cxp A 115 ? 55.555 52.834 34.43 1 32.18 ? 342 C 1
+ATOM 5031 C CE1 . TYR Cxp A 115 ? 56.013 55.65 34.641 1 28.55 ? 342 C 1
+ATOM 5032 C CE2 . TYR Cxp A 115 ? 56.844 53.369 34.259 1 32.61 ? 342 C 1
+ATOM 5033 C CZ . TYR Cxp A 115 ? 57.064 54.762 34.383 1 29.97 ? 342 C 1
+ATOM 5034 O OH . TYR Cxp A 115 ? 58.344 55.157 34.164 1 28.82 ? 342 C 1
+ATOM 5035 N N . MET Cxp A 116 ? 52.146 52.504 32.021 1 26 ? 343 C 1
+ATOM 5036 C CA . MET Cxp A 116 ? 52.263 52.492 30.549 1 28.13 ? 343 C 1
+ATOM 5037 C C . MET Cxp A 116 ? 51.294 53.453 29.84 1 26.74 ? 343 C 1
+ATOM 5038 O O . MET Cxp A 116 ? 51.675 54.148 28.888 1 27.98 ? 343 C 1
+ATOM 5039 C CB . MET Cxp A 116 ? 52.114 51.065 29.963 1 27.27 ? 343 C 1
+ATOM 5040 C CG . MET Cxp A 116 ? 53.269 50.148 30.276 1 27.37 ? 343 C 1
+ATOM 5041 S SD . MET Cxp A 116 ? 53.105 48.447 29.659 1 34.16 ? 343 C 1
+ATOM 5042 C CE . MET Cxp A 116 ? 51.383 48.425 29.481 1 30.48 ? 343 C 1
+ATOM 5043 N N . ALA Cxp A 117 ? 50.048 53.488 30.288 1 25.69 ? 344 C 1
+ATOM 5044 C CA . ALA Cxp A 117 ? 49.033 54.389 29.728 1 25.61 ? 344 C 1
+ATOM 5045 C C . ALA Cxp A 117 ? 49.299 55.873 30.067 1 26.8 ? 344 C 1
+ATOM 5046 O O . ALA Cxp A 117 ? 49.105 56.765 29.222 1 26.94 ? 344 C 1
+ATOM 5047 C CB . ALA Cxp A 117 ? 47.619 53.976 30.267 1 23.83 ? 344 C 1
+ATOM 5048 N N . THR Cxp A 118 ? 49.633 56.121 31.343 1 26.46 ? 345 C 1
+ATOM 5049 C CA . THR Cxp A 118 ? 50.104 57.411 31.796 1 27.71 ? 345 C 1
+ATOM 5050 C C . THR Cxp A 118 ? 51.225 58.013 30.904 1 28.22 ? 345 C 1
+ATOM 5051 O O . THR Cxp A 118 ? 51.101 59.17 30.426 1 30.81 ? 345 C 1
+ATOM 5052 C CB . THR Cxp A 118 ? 50.506 57.385 33.296 1 27.03 ? 345 C 1
+ATOM 5053 O OG1 . THR Cxp A 118 ? 49.431 56.818 34.037 1 26.03 ? 345 C 1
+ATOM 5054 C CG2 . THR Cxp A 118 ? 50.753 58.83 33.83 1 29.5 ? 345 C 1
+ATOM 5055 N N . GLN Cxp A 119 ? 52.29 57.266 30.681 1 26.35 ? 346 C 1
+ATOM 5056 C CA . GLN Cxp A 119 ? 53.373 57.737 29.841 1 25.92 ? 346 C 1
+ATOM 5057 C C . GLN Cxp A 119 ? 52.959 58.048 28.425 1 25.79 ? 346 C 1
+ATOM 5058 O O . GLN Cxp A 119 ? 53.294 59.125 27.882 1 26.61 ? 346 C 1
+ATOM 5059 C CB . GLN Cxp A 119 ? 54.455 56.675 29.773 1 26.56 ? 346 C 1
+ATOM 5060 C CG . GLN Cxp A 119 ? 55.079 56.302 31.129 1 24.01 ? 346 C 1
+ATOM 5061 C CD . GLN Cxp A 119 ? 56.136 55.254 30.93 1 27.94 ? 346 C 1
+ATOM 5062 O OE1 . GLN Cxp A 119 ? 57.26 55.57 30.506 1 31.38 ? 346 C 1
+ATOM 5063 N NE2 . GLN Cxp A 119 ? 55.795 53.984 31.204 1 25.79 ? 346 C 1
+ATOM 5064 N N . ILE Cxp A 120 ? 52.259 57.105 27.794 1 26.4 ? 347 C 1
+ATOM 5065 C CA . ILE Cxp A 120 ? 51.679 57.326 26.439 1 25.82 ? 347 C 1
+ATOM 5066 C C . ILE Cxp A 120 ? 50.777 58.572 26.377 1 25.79 ? 347 C 1
+ATOM 5067 O O . ILE Cxp A 120 ? 50.923 59.335 25.464 1 24.8 ? 347 C 1
+ATOM 5068 C CB . ILE Cxp A 120 ? 50.909 56.1 25.912 1 26.58 ? 347 C 1
+ATOM 5069 C CG1 . ILE Cxp A 120 ? 51.873 54.911 25.783 1 26.62 ? 347 C 1
+ATOM 5070 C CG2 . ILE Cxp A 120 ? 50.151 56.442 24.605 1 22.45 ? 347 C 1
+ATOM 5071 C CD1 . ILE Cxp A 120 ? 51.221 53.52 25.777 1 22.81 ? 347 C 1
+ATOM 5072 N N . SER Cxp A 121 ? 49.935 58.812 27.384 1 26.15 ? 348 C 1
+ATOM 5073 C CA . SER Cxp A 121 ? 49.038 59.977 27.392 1 27.53 ? 348 C 1
+ATOM 5074 C C . SER Cxp A 121 ? 49.835 61.27 27.578 1 28.58 ? 348 C 1
+ATOM 5075 O O . SER Cxp A 121 ? 49.486 62.35 27.088 1 28.01 ? 348 C 1
+ATOM 5076 C CB . SER Cxp A 121 ? 47.985 59.841 28.521 1 28.29 ? 348 C 1
+ATOM 5077 O OG . SER Cxp A 121 ? 48.603 59.794 29.835 1 28.16 ? 348 C 1
+ATOM 5078 N N . SER Cxp A 122 ? 50.928 61.163 28.305 1 30.97 ? 349 C 1
+ATOM 5079 C CA . SER Cxp A 122 ? 51.802 62.304 28.527 1 31.71 ? 349 C 1
+ATOM 5080 C C . SER Cxp A 122 ? 52.457 62.682 27.218 1 31.92 ? 349 C 1
+ATOM 5081 O O . SER Cxp A 122 ? 52.378 63.824 26.782 1 32.59 ? 349 C 1
+ATOM 5082 C CB . SER Cxp A 122 ? 52.804 61.909 29.576 1 32.75 ? 349 C 1
+ATOM 5083 O OG . SER Cxp A 122 ? 53.863 62.829 29.598 1 37.91 ? 349 C 1
+ATOM 5084 N N . ALA Cxp A 123 ? 53.028 61.721 26.508 1 32.35 ? 350 C 1
+ATOM 5085 C CA . ALA Cxp A 123 ? 53.487 62.006 25.108 1 32 ? 350 C 1
+ATOM 5086 C C . ALA Cxp A 123 ? 52.415 62.681 24.213 1 32.38 ? 350 C 1
+ATOM 5087 O O . ALA Cxp A 123 ? 52.735 63.559 23.402 1 33.34 ? 350 C 1
+ATOM 5088 C CB . ALA Cxp A 123 ? 53.997 60.704 24.425 1 30.11 ? 350 C 1
+ATOM 5089 N N . MET Cxp A 124 ? 51.16 62.238 24.322 1 33.02 ? 351 C 1
+ATOM 5090 C CA . MET Cxp A 124 ? 50.085 62.695 23.427 1 33.74 ? 351 C 1
+ATOM 5091 C C . MET Cxp A 124 ? 49.555 64.076 23.821 1 34.49 ? 351 C 1
+ATOM 5092 O O . MET Cxp A 124 ? 49.14 64.858 22.953 1 35.61 ? 351 C 1
+ATOM 5093 C CB . MET Cxp A 124 ? 48.949 61.655 23.314 1 34.13 ? 351 C 1
+ATOM 5094 C CG . MET Cxp A 124 ? 49.333 60.318 22.646 1 31.15 ? 351 C 1
+ATOM 5095 S SD . MET Cxp A 124 ? 49.995 60.605 21.008 1 32.83 ? 351 C 1
+ATOM 5096 C CE . MET Cxp A 124 ? 48.642 61.357 20.114 1 23.83 ? 351 C 1
+ATOM 5097 N N . GLU Cxp A 125 ? 49.564 64.363 25.109 1 34.55 ? 352 C 1
+ATOM 5098 C CA . GLU Cxp A 125 ? 49.419 65.74 25.642 1 36.28 ? 352 C 1
+ATOM 5099 C C . GLU Cxp A 125 ? 50.442 66.726 25.066 1 36.09 ? 352 C 1
+ATOM 5100 O O . GLU Cxp A 125 ? 50.085 67.789 24.52 1 36.8 ? 352 C 1
+ATOM 5101 C CB . GLU Cxp A 125 ? 49.541 65.735 27.15 1 36.17 ? 352 C 1
+ATOM 5102 C CG . GLU Cxp A 125 ? 48.979 66.982 27.72 1 39.59 ? 352 C 1
+ATOM 5103 C CD . GLU Cxp A 125 ? 49.119 67.084 29.231 1 42.84 ? 352 C 1
+ATOM 5104 O OE1 . GLU Cxp A 125 ? 49.313 66.073 29.925 1 46.4 ? 352 C 1
+ATOM 5105 O OE2 . GLU Cxp A 125 ? 49.042 68.211 29.729 1 49.21 ? 352 C 1
+ATOM 5106 N N . TYR Cxp A 126 ? 51.704 66.351 25.14 1 35.59 ? 353 C 1
+ATOM 5107 C CA . TYR Cxp A 126 ? 52.755 67.067 24.433 1 36.31 ? 353 C 1
+ATOM 5108 C C . TYR Cxp A 126 ? 52.462 67.379 22.941 1 37.59 ? 353 C 1
+ATOM 5109 O O . TYR Cxp A 126 ? 52.568 68.545 22.511 1 38.96 ? 353 C 1
+ATOM 5110 C CB . TYR Cxp A 126 ? 54.068 66.343 24.582 1 34.74 ? 353 C 1
+ATOM 5111 C CG . TYR Cxp A 126 ? 55.184 67.056 23.901 1 36.81 ? 353 C 1
+ATOM 5112 C CD1 . TYR Cxp A 126 ? 55.853 68.125 24.535 1 38.05 ? 353 C 1
+ATOM 5113 C CD2 . TYR Cxp A 126 ? 55.602 66.678 22.635 1 36.71 ? 353 C 1
+ATOM 5114 C CE1 . TYR Cxp A 126 ? 56.891 68.78 23.916 1 36.7 ? 353 C 1
+ATOM 5115 C CE2 . TYR Cxp A 126 ? 56.62 67.344 21.987 1 38.96 ? 353 C 1
+ATOM 5116 C CZ . TYR Cxp A 126 ? 57.272 68.384 22.638 1 37.7 ? 353 C 1
+ATOM 5117 O OH . TYR Cxp A 126 ? 58.315 69.007 22.028 1 36.98 ? 353 C 1
+ATOM 5118 N N . LEU Cxp A 127 ? 52.133 66.348 22.147 1 38.56 ? 354 C 1
+ATOM 5119 C CA . LEU Cxp A 127 ? 51.738 66.49 20.708 1 37.53 ? 354 C 1
+ATOM 5120 C C . LEU Cxp A 127 ? 50.466 67.33 20.49 1 38.78 ? 354 C 1
+ATOM 5121 O O . LEU Cxp A 127 ? 50.397 68.122 19.53 1 39.78 ? 354 C 1
+ATOM 5122 C CB . LEU Cxp A 127 ? 51.57 65.113 20.052 1 36.52 ? 354 C 1
+ATOM 5123 C CG . LEU Cxp A 127 ? 52.817 64.233 19.845 1 35.45 ? 354 C 1
+ATOM 5124 C CD1 . LEU Cxp A 127 ? 52.412 62.88 19.111 1 36.09 ? 354 C 1
+ATOM 5125 C CD2 . LEU Cxp A 127 ? 53.933 64.923 19.034 1 33.46 ? 354 C 1
+ATOM 5126 N N . GLU Cxp A 128 ? 49.47 67.162 21.364 1 39.78 ? 355 C 1
+ATOM 5127 C CA . GLU Cxp A 128 ? 48.268 67.988 21.395 1 41.37 ? 355 C 1
+ATOM 5128 C C . GLU Cxp A 128 ? 48.593 69.482 21.56 1 44.12 ? 355 C 1
+ATOM 5129 O O . GLU Cxp A 128 ? 48.054 70.332 20.849 1 44.69 ? 355 C 1
+ATOM 5130 C CB . GLU Cxp A 128 ? 47.376 67.504 22.537 1 40.2 ? 355 C 1
+ATOM 5131 C CG . GLU Cxp A 128 ? 46.097 68.271 22.789 1 40.23 ? 355 C 1
+ATOM 5132 C CD . GLU Cxp A 128 ? 45.257 67.619 23.882 1 41.61 ? 355 C 1
+ATOM 5133 O OE1 . GLU Cxp A 128 ? 45.488 67.903 25.083 1 40.89 ? 355 C 1
+ATOM 5134 O OE2 . GLU Cxp A 128 ? 44.347 66.811 23.544 1 43.27 ? 355 C 1
+ATOM 5135 N N . LYS Cxp A 129 ? 49.482 69.786 22.511 1 47.16 ? 356 C 1
+ATOM 5136 C CA . LYS Cxp A 129 ? 49.878 71.164 22.857 1 49.91 ? 356 C 1
+ATOM 5137 C C . LYS Cxp A 129 ? 50.659 71.798 21.697 1 49.35 ? 356 C 1
+ATOM 5138 O O . LYS Cxp A 129 ? 50.568 73.014 21.433 1 49.86 ? 356 C 1
+ATOM 5139 C CB . LYS Cxp A 129 ? 50.724 71.164 24.145 1 49.92 ? 356 C 1
+ATOM 5140 C CG . LYS Cxp A 129 ? 50.25 72.158 25.199 1 53.72 ? 356 C 1
+ATOM 5141 C CD . LYS Cxp A 129 ? 51.181 72.172 26.441 1 53.8 ? 356 C 1
+ATOM 5142 C CE . LYS Cxp A 129 ? 50.804 71.09 27.502 1 59.31 ? 356 C 1
+ATOM 5143 N NZ . LYS Cxp A 129 ? 51.989 70.629 28.367 1 58.97 ? 356 C 1
+ATOM 5144 N N . LYS Cxp A 130 ? 51.382 70.952 20.979 1 48.63 ? 357 C 1
+ATOM 5145 C CA . LYS Cxp A 130 ? 52.164 71.401 19.87 1 48.55 ? 357 C 1
+ATOM 5146 C C . LYS Cxp A 130 ? 51.442 71.372 18.529 1 48.21 ? 357 C 1
+ATOM 5147 O O . LYS Cxp A 130 ? 52.073 71.619 17.501 1 48.29 ? 357 C 1
+ATOM 5148 C CB . LYS Cxp A 130 ? 53.508 70.649 19.839 1 49.26 ? 357 C 1
+ATOM 5149 C CG . LYS Cxp A 130 ? 54.492 71.212 20.939 1 50.45 ? 357 C 1
+ATOM 5150 C CD . LYS Cxp A 130 ? 55.963 71.045 20.639 1 51.31 ? 357 C 1
+ATOM 5151 C CE . LYS Cxp A 130 ? 56.412 71.785 19.354 1 55.27 ? 357 C 1
+ATOM 5152 N NZ . LYS Cxp A 130 ? 57.912 72.004 19.27 1 57.48 ? 357 C 1
+ATOM 5153 N N . ASN Cxp A 131 ? 50.135 71.066 18.529 1 47.86 ? 358 C 1
+ATOM 5154 C CA . ASN Cxp A 131 ? 49.335 70.969 17.293 1 47.2 ? 358 C 1
+ATOM 5155 C C . ASN Cxp A 131 ? 49.791 69.967 16.216 1 46.33 ? 358 C 1
+ATOM 5156 O O . ASN Cxp A 131 ? 49.458 70.11 15 1 44.95 ? 358 C 1
+ATOM 5157 C CB . ASN Cxp A 131 ? 49.099 72.344 16.675 1 48.19 ? 358 C 1
+ATOM 5158 C CG . ASN Cxp A 131 ? 48.068 73.136 17.435 1 51.25 ? 358 C 1
+ATOM 5159 O OD1 . ASN Cxp A 131 ? 46.848 72.862 17.33 1 55.48 ? 358 C 1
+ATOM 5160 N ND2 . ASN Cxp A 131 ? 48.536 74.114 18.231 1 50.4 ? 358 C 1
+ATOM 5161 N N . PHE Cxp A 132 ? 50.528 68.95 16.668 1 45.31 ? 359 C 1
+ATOM 5162 C CA . PHE Cxp A 132 ? 50.825 67.783 15.847 1 44.61 ? 359 C 1
+ATOM 5163 C C . PHE Cxp A 132 ? 49.677 66.798 16.013 1 43.02 ? 359 C 1
+ATOM 5164 O O . PHE Cxp A 132 ? 48.967 66.829 17.018 1 41.86 ? 359 C 1
+ATOM 5165 C CB . PHE Cxp A 132 ? 52.152 67.148 16.265 1 45.96 ? 359 C 1
+ATOM 5166 C CG . PHE Cxp A 132 ? 53.337 68.02 16.02 1 48.65 ? 359 C 1
+ATOM 5167 C CD1 . PHE Cxp A 132 ? 54.011 68.601 17.071 1 51.58 ? 359 C 1
+ATOM 5168 C CD2 . PHE Cxp A 132 ? 53.775 68.288 14.726 1 53.34 ? 359 C 1
+ATOM 5169 C CE1 . PHE Cxp A 132 ? 55.127 69.433 16.845 1 54.17 ? 359 C 1
+ATOM 5170 C CE2 . PHE Cxp A 132 ? 54.886 69.135 14.503 1 53.6 ? 359 C 1
+ATOM 5171 C CZ . PHE Cxp A 132 ? 55.544 69.717 15.57 1 50.1 ? 359 C 1
+ATOM 5172 N N . ILE Cxp A 133 ? 49.469 65.974 14.99 1 41.87 ? 360 C 1
+ATOM 5173 C CA . ILE Cxp A 133 ? 48.496 64.863 15.018 1 40.93 ? 360 C 1
+ATOM 5174 C C . ILE Cxp A 133 ? 49.338 63.641 14.747 1 38.89 ? 360 C 1
+ATOM 5175 O O . ILE Cxp A 133 ? 50.155 63.679 13.849 1 39.33 ? 360 C 1
+ATOM 5176 C CB . ILE Cxp A 133 ? 47.432 65.028 13.892 1 41.53 ? 360 C 1
+ATOM 5177 C CG1 . ILE Cxp A 133 ? 46.547 66.252 14.171 1 42.36 ? 360 C 1
+ATOM 5178 C CG2 . ILE Cxp A 133 ? 46.58 63.798 13.671 1 40.15 ? 360 C 1
+ATOM 5179 C CD1 . ILE Cxp A 133 ? 45.747 66.718 12.918 1 42.71 ? 360 C 1
+ATOM 5180 N N . HIS Cxp A 134 ? 49.159 62.56 15.511 1 36.51 ? 361 C 1
+ATOM 5181 C CA . HIS Cxp A 134 ? 49.968 61.358 15.298 1 33.4 ? 361 C 1
+ATOM 5182 C C . HIS Cxp A 134 ? 49.471 60.618 14.035 1 33.02 ? 361 C 1
+ATOM 5183 O O . HIS Cxp A 134 ? 50.262 60.307 13.19 1 32.06 ? 361 C 1
+ATOM 5184 C CB . HIS Cxp A 134 ? 49.966 60.452 16.557 1 33.65 ? 361 C 1
+ATOM 5185 C CG . HIS Cxp A 134 ? 50.894 59.284 16.45 1 30.41 ? 361 C 1
+ATOM 5186 N ND1 . HIS Cxp A 134 ? 50.716 58.287 15.523 1 25.45 ? 361 C 1
+ATOM 5187 C CD2 . HIS Cxp A 134 ? 52.038 58.986 17.107 1 27.65 ? 361 C 1
+ATOM 5188 C CE1 . HIS Cxp A 134 ? 51.679 57.389 15.644 1 27.67 ? 361 C 1
+ATOM 5189 N NE2 . HIS Cxp A 134 ? 52.489 57.786 16.607 1 29.99 ? 361 C 1
+ATOM 5190 N N . ARG Cxp A 135 ? 48.156 60.389 13.906 1 32.16 ? 362 C 1
+ATOM 5191 C CA . ARG Cxp A 135 ? 47.523 59.692 12.738 1 32.87 ? 362 C 1
+ATOM 5192 C C . ARG Cxp A 135 ? 47.519 58.173 12.78 1 31.81 ? 362 C 1
+ATOM 5193 O O . ARG Cxp A 135 ? 46.759 57.566 12.019 1 31.42 ? 362 C 1
+ATOM 5194 C CB . ARG Cxp A 135 ? 48.071 60.093 11.338 1 33.54 ? 362 C 1
+ATOM 5195 C CG . ARG Cxp A 135 ? 47.49 61.351 10.775 1 35.8 ? 362 C 1
+ATOM 5196 C CD . ARG Cxp A 135 ? 47.306 61.416 9.264 1 41.1 ? 362 C 1
+ATOM 5197 N NE . ARG Cxp A 135 ? 46.696 62.737 9.105 1 53.59 ? 362 C 1
+ATOM 5198 C CZ . ARG Cxp A 135 ? 46.556 63.442 7.986 1 58.26 ? 362 C 1
+ATOM 5199 N NH1 . ARG Cxp A 135 ? 46.983 62.955 6.822 1 62.27 ? 362 C 1
+ATOM 5200 N NH2 . ARG Cxp A 135 ? 45.995 64.658 8.052 1 58.77 ? 362 C 1
+ATOM 5201 N N . ASP Cxp A 136 ? 48.364 57.573 13.631 1 30.48 ? 363 C 1
+ATOM 5202 C CA . ASP Cxp A 136 ? 48.507 56.131 13.671 1 29.08 ? 363 C 1
+ATOM 5203 C C . ASP Cxp A 136 ? 48.897 55.55 15.028 1 28.5 ? 363 C 1
+ATOM 5204 O O . ASP Cxp A 136 ? 49.701 54.619 15.134 1 28.58 ? 363 C 1
+ATOM 5205 C CB . ASP Cxp A 136 ? 49.456 55.632 12.561 1 29.21 ? 363 C 1
+ATOM 5206 C CG . ASP Cxp A 136 ? 49.286 54.146 12.28 1 26.92 ? 363 C 1
+ATOM 5207 O OD1 . ASP Cxp A 136 ? 48.346 53.507 12.825 1 21.45 ? 363 C 1
+ATOM 5208 O OD2 . ASP Cxp A 136 ? 50.099 53.619 11.504 1 28.58 ? 363 C 1
+ATOM 5209 N N . LEU Cxp A 137 ? 48.237 56.031 16.055 1 27.24 ? 364 C 1
+ATOM 5210 C CA . LEU Cxp A 137 ? 48.529 55.541 17.341 1 27.1 ? 364 C 1
+ATOM 5211 C C . LEU Cxp A 137 ? 47.984 54.085 17.518 1 26.86 ? 364 C 1
+ATOM 5212 O O . LEU Cxp A 137 ? 46.832 53.795 17.171 1 28.25 ? 364 C 1
+ATOM 5213 C CB . LEU Cxp A 137 ? 47.991 56.556 18.386 1 26.49 ? 364 C 1
+ATOM 5214 C CG . LEU Cxp A 137 ? 48.333 56.389 19.871 1 27.04 ? 364 C 1
+ATOM 5215 C CD1 . LEU Cxp A 137 ? 49.813 56.573 20.171 1 24.73 ? 364 C 1
+ATOM 5216 C CD2 . LEU Cxp A 137 ? 47.474 57.371 20.719 1 26.6 ? 364 C 1
+ATOM 5217 N N . ALA Cxp A 138 ? 48.797 53.22 18.144 1 24.6 ? 365 C 1
+ATOM 5218 C CA . ALA Cxp A 138 ? 48.512 51.859 18.35 1 22.49 ? 365 C 1
+ATOM 5219 C C . ALA Cxp A 138 ? 49.687 51.323 19.16 1 23.46 ? 365 C 1
+ATOM 5220 O O . ALA Cxp A 138 ? 50.769 51.875 19.071 1 23.96 ? 365 C 1
+ATOM 5221 C CB . ALA Cxp A 138 ? 48.463 51.173 17.021 1 22.03 ? 365 C 1
+ATOM 5222 N N . ALA Cxp A 139 ? 49.521 50.191 19.875 1 22.53 ? 366 C 1
+ATOM 5223 C CA . ALA Cxp A 139 ? 50.631 49.608 20.603 1 21.43 ? 366 C 1
+ATOM 5224 C C . ALA Cxp A 139 ? 51.778 49.196 19.692 1 21.59 ? 366 C 1
+ATOM 5225 O O . ALA Cxp A 139 ? 52.915 49.148 20.143 1 20.55 ? 366 C 1
+ATOM 5226 C CB . ALA Cxp A 139 ? 50.159 48.42 21.493 1 21.85 ? 366 C 1
+ATOM 5227 N N . ARG Cxp A 140 ? 51.501 48.925 18.412 1 22.17 ? 367 C 1
+ATOM 5228 C CA . ARG Cxp A 140 ? 52.572 48.482 17.477 1 23.14 ? 367 C 1
+ATOM 5229 C C . ARG Cxp A 140 ? 53.516 49.606 17.136 1 23.47 ? 367 C 1
+ATOM 5230 O O . ARG Cxp A 140 ? 54.576 49.38 16.526 1 24.97 ? 367 C 1
+ATOM 5231 C CB . ARG Cxp A 140 ? 51.995 47.931 16.151 1 21.97 ? 367 C 1
+ATOM 5232 C CG . ARG Cxp A 140 ? 51.028 48.941 15.459 1 23.78 ? 367 C 1
+ATOM 5233 C CD . ARG Cxp A 140 ? 50.432 48.475 14.044 1 23.78 ? 367 C 1
+ATOM 5234 N NE . ARG Cxp A 140 ? 49.548 49.572 13.599 1 25.11 ? 367 C 1
+ATOM 5235 C CZ . ARG Cxp A 140 ? 48.267 49.698 13.935 1 22.88 ? 367 C 1
+ATOM 5236 N NH1 . ARG Cxp A 140 ? 47.627 48.774 14.674 1 24.64 ? 367 C 1
+ATOM 5237 N NH2 . ARG Cxp A 140 ? 47.62 50.753 13.514 1 24.81 ? 367 C 1
+ATOM 5238 N N . ASN Cxp A 141 ? 53.062 50.819 17.419 1 23.84 ? 368 C 1
+ATOM 5239 C CA . ASN Cxp A 141 ? 53.842 52.075 17.211 1 24.31 ? 368 C 1
+ATOM 5240 C C . ASN Cxp A 141 ? 54.498 52.678 18.501 1 23.34 ? 368 C 1
+ATOM 5241 O O . ASN Cxp A 141 ? 54.892 53.833 18.472 1 22.96 ? 368 C 1
+ATOM 5242 C CB . ASN Cxp A 141 ? 52.958 53.136 16.524 1 22.59 ? 368 C 1
+ATOM 5243 C CG . ASN Cxp A 141 ? 53.084 53.089 15.009 1 25.45 ? 368 C 1
+ATOM 5244 O OD1 . ASN Cxp A 141 ? 54.161 52.856 14.464 1 25.06 ? 368 C 1
+ATOM 5245 N ND2 . ASN Cxp A 141 ? 51.977 53.284 14.322 1 25.91 ? 368 C 1
+ATOM 5246 N N . CYS Cxp A 142 ? 54.584 51.892 19.587 1 22.41 ? 369 C 1
+ATOM 5247 C CA . CYS Cxp A 142 ? 55.181 52.318 20.886 1 23.2 ? 369 C 1
+ATOM 5248 C C . CYS Cxp A 142 ? 56.322 51.373 21.197 1 23.03 ? 369 C 1
+ATOM 5249 O O . CYS Cxp A 142 ? 56.281 50.183 20.829 1 23.18 ? 369 C 1
+ATOM 5250 C CB . CYS Cxp A 142 ? 54.197 52.265 22.076 1 20.9 ? 369 C 1
+ATOM 5251 S SG . CYS Cxp A 142 ? 52.787 53.289 21.842 1 24.1 ? 369 C 1
+ATOM 5252 N N . LEU Cxp A 143 ? 57.314 51.896 21.896 1 22.86 ? 370 C 1
+ATOM 5253 C CA . LEU Cxp A 143 ? 58.536 51.102 22.232 1 23.9 ? 370 C 1
+ATOM 5254 C C . LEU Cxp A 143 ? 58.719 51.033 23.759 1 23.94 ? 370 C 1
+ATOM 5255 O O . LEU Cxp A 143 ? 58.263 51.912 24.501 1 24.43 ? 370 C 1
+ATOM 5256 C CB . LEU Cxp A 143 ? 59.793 51.678 21.547 1 22.3 ? 370 C 1
+ATOM 5257 C CG . LEU Cxp A 143 ? 59.891 51.727 20.024 1 21.89 ? 370 C 1
+ATOM 5258 C CD1 . LEU Cxp A 143 ? 60.801 52.853 19.522 1 21.37 ? 370 C 1
+ATOM 5259 C CD2 . LEU Cxp A 143 ? 60.391 50.436 19.544 1 19.45 ? 370 C 1
+ATOM 5260 N N . VAL Cxp A 144 ? 59.374 49.979 24.213 1 24.94 ? 371 C 1
+ATOM 5261 C CA . VAL Cxp A 144 ? 59.563 49.74 25.637 1 23.9 ? 371 C 1
+ATOM 5262 C C . VAL Cxp A 144 ? 61.057 49.721 25.87 1 24.15 ? 371 C 1
+ATOM 5263 O O . VAL Cxp A 144 ? 61.78 49.154 25.095 1 23.54 ? 371 C 1
+ATOM 5264 C CB . VAL Cxp A 144 ? 58.893 48.434 26.095 1 24.56 ? 371 C 1
+ATOM 5265 C CG1 . VAL Cxp A 144 ? 58.917 48.301 27.668 1 23.84 ? 371 C 1
+ATOM 5266 C CG2 . VAL Cxp A 144 ? 57.427 48.374 25.591 1 22.24 ? 371 C 1
+ATOM 5267 N N . GLY Cxp A 145 ? 61.5 50.428 26.893 1 25.15 ? 372 C 1
+ATOM 5268 C CA . GLY Cxp A 145 ? 62.874 50.391 27.364 1 25.98 ? 372 C 1
+ATOM 5269 C C . GLY Cxp A 145 ? 62.873 49.775 28.714 1 27.15 ? 372 C 1
+ATOM 5270 O O . GLY Cxp A 145 ? 62.038 48.977 29.025 1 27.94 ? 372 C 1
+ATOM 5271 N N . GLU Cxp A 146 ? 63.796 50.177 29.553 1 28.83 ? 373 C 1
+ATOM 5272 C CA . GLU Cxp A 146 ? 64.072 49.454 30.794 1 29.1 ? 373 C 1
+ATOM 5273 C C . GLU Cxp A 146 ? 63.091 49.956 31.799 1 28.03 ? 373 C 1
+ATOM 5274 O O . GLU Cxp A 146 ? 62.661 51.121 31.698 1 26.68 ? 373 C 1
+ATOM 5275 C CB . GLU Cxp A 146 ? 65.454 49.859 31.303 1 30.33 ? 373 C 1
+ATOM 5276 C CG . GLU Cxp A 146 ? 66.35 48.671 31.51 1 36.55 ? 373 C 1
+ATOM 5277 C CD . GLU Cxp A 146 ? 67.169 48.518 30.375 1 41.13 ? 373 C 1
+ATOM 5278 O OE1 . GLU Cxp A 146 ? 67.564 49.58 29.89 1 49.53 ? 373 C 1
+ATOM 5279 O OE2 . GLU Cxp A 146 ? 67.404 47.392 29.94 1 46.12 ? 373 C 1
+ATOM 5280 N N . ASN Cxp A 147 ? 62.794 49.12 32.794 1 27.19 ? 374 C 1
+ATOM 5281 C CA . ASN Cxp A 147 ? 61.843 49.485 33.866 1 27.03 ? 374 C 1
+ATOM 5282 C C . ASN Cxp A 147 ? 60.506 50.031 33.338 1 27.85 ? 374 C 1
+ATOM 5283 O O . ASN Cxp A 147 ? 59.992 51.06 33.868 1 28.63 ? 374 C 1
+ATOM 5284 C CB . ASN Cxp A 147 ? 62.5 50.507 34.828 1 26.81 ? 374 C 1
+ATOM 5285 C CG . ASN Cxp A 147 ? 63.829 49.999 35.389 1 27.29 ? 374 C 1
+ATOM 5286 O OD1 . ASN Cxp A 147 ? 63.906 48.862 35.908 1 28.07 ? 374 C 1
+ATOM 5287 N ND2 . ASN Cxp A 147 ? 64.885 50.781 35.223 1 22.4 ? 374 C 1
+ATOM 5288 N N . HIS Cxp A 148 ? 59.984 49.406 32.269 1 26.37 ? 375 C 1
+ATOM 5289 C CA . HIS Cxp A 148 ? 58.661 49.733 31.756 1 27.49 ? 375 C 1
+ATOM 5290 C C . HIS Cxp A 148 ? 58.521 51.141 31.233 1 27.86 ? 375 C 1
+ATOM 5291 O O . HIS Cxp A 148 ? 57.412 51.716 31.247 1 29.11 ? 375 C 1
+ATOM 5292 C CB . HIS Cxp A 148 ? 57.608 49.454 32.816 1 26.81 ? 375 C 1
+ATOM 5293 C CG . HIS Cxp A 148 ? 57.78 48.106 33.395 1 28.07 ? 375 C 1
+ATOM 5294 N ND1 . HIS Cxp A 148 ? 58.038 47.902 34.733 1 27.15 ? 375 C 1
+ATOM 5295 C CD2 . HIS Cxp A 148 ? 57.864 46.895 32.785 1 23.56 ? 375 C 1
+ATOM 5296 C CE1 . HIS Cxp A 148 ? 58.245 46.613 34.933 1 27.97 ? 375 C 1
+ATOM 5297 N NE2 . HIS Cxp A 148 ? 58.149 45.981 33.772 1 28.11 ? 375 C 1
+ATOM 5298 N N . LEU Cxp A 149 ? 59.621 51.673 30.723 1 27.09 ? 376 C 1
+ATOM 5299 C CA . LEU Cxp A 149 ? 59.59 52.958 30.079 1 27.08 ? 376 C 1
+ATOM 5300 C C . LEU Cxp A 149 ? 58.924 52.712 28.738 1 26.78 ? 376 C 1
+ATOM 5301 O O . LEU Cxp A 149 ? 59.198 51.752 28.075 1 26.91 ? 376 C 1
+ATOM 5302 C CB . LEU Cxp A 149 ? 61.022 53.48 29.882 1 26.06 ? 376 C 1
+ATOM 5303 C CG . LEU Cxp A 149 ? 61.162 54.792 29.125 1 27.33 ? 376 C 1
+ATOM 5304 C CD1 . LEU Cxp A 149 ? 60.517 55.841 29.996 1 24.52 ? 376 C 1
+ATOM 5305 C CD2 . LEU Cxp A 149 ? 62.705 55.133 28.825 1 25.99 ? 376 C 1
+ATOM 5306 N N . VAL Cxp A 150 ? 58.073 53.625 28.333 1 27.04 ? 377 C 1
+ATOM 5307 C CA . VAL Cxp A 150 ? 57.326 53.487 27.087 1 25.72 ? 377 C 1
+ATOM 5308 C C . VAL Cxp A 150 ? 57.381 54.817 26.356 1 25.56 ? 377 C 1
+ATOM 5309 O O . VAL Cxp A 150 ? 57.072 55.881 26.914 1 22.98 ? 377 C 1
+ATOM 5310 C CB . VAL Cxp A 150 ? 55.8 53.083 27.365 1 25.76 ? 377 C 1
+ATOM 5311 C CG1 . VAL Cxp A 150 ? 54.963 53.143 26.079 1 27.22 ? 377 C 1
+ATOM 5312 C CG2 . VAL Cxp A 150 ? 55.708 51.695 28.054 1 22.97 ? 377 C 1
+ATOM 5313 N N . LYS Cxp A 151 ? 57.765 54.705 25.088 1 25.96 ? 378 C 1
+ATOM 5314 C CA . LYS Cxp A 151 ? 57.873 55.812 24.159 1 27.07 ? 378 C 1
+ATOM 5315 C C . LYS Cxp A 151 ? 56.954 55.566 22.915 1 27.03 ? 378 C 1
+ATOM 5316 O O . LYS Cxp A 151 ? 56.903 54.479 22.333 1 25.96 ? 378 C 1
+ATOM 5317 C CB . LYS Cxp A 151 ? 59.333 55.899 23.708 1 27.1 ? 378 C 1
+ATOM 5318 C CG . LYS Cxp A 151 ? 60.209 57.033 24.268 1 30.28 ? 378 C 1
+ATOM 5319 C CD . LYS Cxp A 151 ? 60.739 56.884 25.642 1 28.07 ? 378 C 1
+ATOM 5320 C CE . LYS Cxp A 151 ? 62.271 56.864 25.633 1 30.58 ? 378 C 1
+ATOM 5321 N NZ . LYS Cxp A 151 ? 62.942 58.212 25.672 1 28.97 ? 378 C 1
+ATOM 5322 N N . VAL Cxp A 152 ? 56.285 56.638 22.495 1 27.93 ? 379 C 1
+ATOM 5323 C CA . VAL Cxp A 152 ? 55.445 56.692 21.348 1 26.86 ? 379 C 1
+ATOM 5324 C C . VAL Cxp A 152 ? 56.357 56.927 20.16 1 27.31 ? 379 C 1
+ATOM 5325 O O . VAL Cxp A 152 ? 57.29 57.718 20.233 1 27.55 ? 379 C 1
+ATOM 5326 C CB . VAL Cxp A 152 ? 54.303 57.761 21.598 1 27.86 ? 379 C 1
+ATOM 5327 C CG1 . VAL Cxp A 152 ? 53.471 58.15 20.325 1 26.44 ? 379 C 1
+ATOM 5328 C CG2 . VAL Cxp A 152 ? 53.357 57.254 22.659 1 25.58 ? 379 C 1
+ATOM 5329 N N . ALA Cxp A 153 ? 56.14 56.186 19.075 1 27.41 ? 380 C 1
+ATOM 5330 C CA . ALA Cxp A 153 ? 56.928 56.348 17.874 1 27.82 ? 380 C 1
+ATOM 5331 C C . ALA Cxp A 153 ? 55.953 56.313 16.712 1 28.7 ? 380 C 1
+ATOM 5332 O O . ALA Cxp A 153 ? 54.761 56.347 16.907 1 29.5 ? 380 C 1
+ATOM 5333 C CB . ALA Cxp A 153 ? 57.973 55.244 17.737 1 27.04 ? 380 C 1
+ATOM 5334 N N . ASP Cxp A 154 ? 56.468 56.249 15.507 1 28.99 ? 381 C 1
+ATOM 5335 C CA . ASP Cxp A 154 ? 55.632 56.206 14.371 1 31.13 ? 381 C 1
+ATOM 5336 C C . ASP Cxp A 154 ? 56.487 55.557 13.33 1 31.03 ? 381 C 1
+ATOM 5337 O O . ASP Cxp A 154 ? 57.341 56.209 12.768 1 32.03 ? 381 C 1
+ATOM 5338 C CB . ASP Cxp A 154 ? 55.209 57.618 13.892 1 31.03 ? 381 C 1
+ATOM 5339 C CG . ASP Cxp A 154 ? 54.313 57.558 12.649 1 33.17 ? 381 C 1
+ATOM 5340 O OD1 . ASP Cxp A 154 ? 54.16 56.484 12.072 1 37.12 ? 381 C 1
+ATOM 5341 O OD2 . ASP Cxp A 154 ? 53.714 58.561 12.241 1 35.33 ? 381 C 1
+ATOM 5342 N N . PHE Cxp A 155 ? 56.245 54.285 13.069 1 30.63 ? 382 C 1
+ATOM 5343 C CA . PHE Cxp A 155 ? 57.162 53.52 12.244 1 31.17 ? 382 C 1
+ATOM 5344 C C . PHE Cxp A 155 ? 56.801 53.559 10.785 1 31.53 ? 382 C 1
+ATOM 5345 O O . PHE Cxp A 155 ? 57.545 52.974 9.992 1 31.19 ? 382 C 1
+ATOM 5346 C CB . PHE Cxp A 155 ? 57.304 52.068 12.736 1 30.81 ? 382 C 1
+ATOM 5347 C CG . PHE Cxp A 155 ? 57.674 51.96 14.215 1 31.85 ? 382 C 1
+ATOM 5348 C CD1 . PHE Cxp A 155 ? 57.071 51.013 15.04 1 32.45 ? 382 C 1
+ATOM 5349 C CD2 . PHE Cxp A 155 ? 58.617 52.809 14.766 1 33.13 ? 382 C 1
+ATOM 5350 C CE1 . PHE Cxp A 155 ? 57.402 50.907 16.384 1 33.89 ? 382 C 1
+ATOM 5351 C CE2 . PHE Cxp A 155 ? 58.958 52.743 16.096 1 36.39 ? 382 C 1
+ATOM 5352 C CZ . PHE Cxp A 155 ? 58.346 51.781 16.925 1 36.46 ? 382 C 1
+ATOM 5353 N N . GLY Cxp A 156 ? 55.685 54.235 10.437 1 32 ? 383 C 1
+ATOM 5354 C CA . GLY Cxp A 156 ? 55.185 54.289 9.07 1 32.99 ? 383 C 1
+ATOM 5355 C C . GLY Cxp A 156 ? 54.848 52.901 8.598 1 34.64 ? 383 C 1
+ATOM 5356 O O . GLY Cxp A 156 ? 55.311 52.499 7.563 1 34 ? 383 C 1
+ATOM 5357 N N . LEU Cxp A 157 ? 54.092 52.154 9.413 1 37.46 ? 384 C 1
+ATOM 5358 C CA . LEU Cxp A 157 ? 53.818 50.73 9.215 1 40.61 ? 384 C 1
+ATOM 5359 C C . LEU Cxp A 157 ? 52.844 50.394 8.076 1 43.12 ? 384 C 1
+ATOM 5360 O O . LEU Cxp A 157 ? 52.791 49.238 7.636 1 44 ? 384 C 1
+ATOM 5361 C CB . LEU Cxp A 157 ? 53.301 50.099 10.518 1 40.19 ? 384 C 1
+ATOM 5362 C CG . LEU Cxp A 157 ? 54.295 50.155 11.706 1 41.96 ? 384 C 1
+ATOM 5363 C CD1 . LEU Cxp A 157 ? 53.663 49.71 12.963 1 37.68 ? 384 C 1
+ATOM 5364 C CD2 . LEU Cxp A 157 ? 55.597 49.354 11.449 1 41.78 ? 384 C 1
+ATOM 5365 N N . SER Cxp A 158 ? 52.073 51.376 7.623 1 45.43 ? 385 C 1
+ATOM 5366 C CA . SER Cxp A 158 ? 51.017 51.149 6.615 1 48.86 ? 385 C 1
+ATOM 5367 C C . SER Cxp A 158 ? 51.57 50.759 5.236 1 51.78 ? 385 C 1
+ATOM 5368 O O . SER Cxp A 158 ? 50.862 50.179 4.417 1 52.61 ? 385 C 1
+ATOM 5369 C CB . SER Cxp A 158 ? 50.03 52.336 6.523 1 47.9 ? 385 C 1
+ATOM 5370 O OG . SER Cxp A 158 ? 50.613 53.457 5.918 1 45.77 ? 385 C 1
+ATOM 5371 N N . ARG Cxp A 159 ? 52.849 51.059 5.019 1 55.77 ? 386 C 1
+ATOM 5372 C CA . ARG Cxp A 159 ? 53.615 50.588 3.844 1 59.14 ? 386 C 1
+ATOM 5373 C C . ARG Cxp A 159 ? 54.039 49.102 4 1 61.01 ? 386 C 1
+ATOM 5374 O O . ARG Cxp A 159 ? 53.812 48.276 3.108 1 61.55 ? 386 C 1
+ATOM 5375 C CB . ARG Cxp A 159 ? 54.822 51.52 3.571 1 58.99 ? 386 C 1
+ATOM 5376 C CG . ARG Cxp A 159 ? 54.486 53.056 3.655 1 58.5 ? 386 C 1
+ATOM 5377 N N . LEU Cxp A 160 ? 54.581 48.759 5.169 1 63.13 ? 387 C 1
+ATOM 5378 C CA . LEU Cxp A 160 ? 55.217 47.452 5.387 1 64.64 ? 387 C 1
+ATOM 5379 C C . LEU Cxp A 160 ? 54.222 46.273 5.569 1 66.25 ? 387 C 1
+ATOM 5380 O O . LEU Cxp A 160 ? 54.12 45.372 4.714 1 65.34 ? 387 C 1
+ATOM 5381 C CB . LEU Cxp A 160 ? 56.177 47.553 6.59 1 64.16 ? 387 C 1
+ATOM 5382 C CG . LEU Cxp A 160 ? 56.871 48.917 6.67 1 63.69 ? 387 C 1
+ATOM 5383 C CD1 . LEU Cxp A 160 ? 57.435 49.178 8.053 1 64.52 ? 387 C 1
+ATOM 5384 C CD2 . LEU Cxp A 160 ? 57.957 49.058 5.626 1 63.31 ? 387 C 1
+ATOM 5385 N N . MET Cxp A 161 ? 53.471 46.358 6.673 1 67.99 ? 388 C 1
+ATOM 5386 C CA . MET Cxp A 161 ? 52.854 45.237 7.38 1 69.92 ? 388 C 1
+ATOM 5387 C C . MET Cxp A 161 ? 52.331 44.129 6.465 1 69.96 ? 388 C 1
+ATOM 5388 O O . MET Cxp A 161 ? 51.519 44.394 5.583 1 70.89 ? 388 C 1
+ATOM 5389 C CB . MET Cxp A 161 ? 51.752 45.771 8.332 1 69.82 ? 388 C 1
+ATOM 5390 C CG . MET Cxp A 161 ? 51.437 44.843 9.511 1 71.74 ? 388 C 1
+ATOM 5391 S SD . MET Cxp A 161 ? 51.16 45.713 11.081 1 71.47 ? 388 C 1
+ATOM 5392 C CE . MET Cxp A 161 ? 52.846 46.104 11.575 1 73.24 ? 388 C 1
+ATOM 5393 N N . THR Cxp A 165 ? 45.602 44.348 9.551 1 43.61 ? 392 C 1
+ATOM 5394 C CA . THR Cxp A 165 ? 45.817 45.534 10.379 1 42.09 ? 392 C 1
+ATOM 5395 C C . THR Cxp A 165 ? 45.5 46.814 9.603 1 41.99 ? 392 C 1
+ATOM 5396 O O . THR Cxp A 165 ? 44.714 47.622 10.079 1 41.64 ? 392 C 1
+ATOM 5397 C CB . THR Cxp A 165 ? 47.238 45.564 10.982 1 42.34 ? 392 C 1
+ATOM 5398 O OG1 . THR Cxp A 165 ? 47.4 44.396 11.802 1 44.64 ? 392 C 1
+ATOM 5399 C CG2 . THR Cxp A 165 ? 47.48 46.843 11.828 1 38.75 ? 392 C 1
+ATOM 5400 N N . TYR Cxp A 166 ? 46.123 46.984 8.437 1 41.17 ? 393 C 1
+ATOM 5401 C CA . TYR Cxp A 166 ? 45.845 48.093 7.552 1 41.35 ? 393 C 1
+ATOM 5402 C C . TYR Cxp A 166 ? 45.095 47.554 6.339 1 41.96 ? 393 C 1
+ATOM 5403 O O . TYR Cxp A 166 ? 45.48 46.551 5.739 1 41.73 ? 393 C 1
+ATOM 5404 C CB . TYR Cxp A 166 ? 47.131 48.799 7.11 1 40.31 ? 393 C 1
+ATOM 5405 C CG . TYR Cxp A 166 ? 47.912 49.437 8.248 1 39.38 ? 393 C 1
+ATOM 5406 C CD1 . TYR Cxp A 166 ? 48.931 48.723 8.905 1 34.41 ? 393 C 1
+ATOM 5407 C CD2 . TYR Cxp A 166 ? 47.632 50.762 8.677 1 37.6 ? 393 C 1
+ATOM 5408 C CE1 . TYR Cxp A 166 ? 49.641 49.296 9.97 1 34 ? 393 C 1
+ATOM 5409 C CE2 . TYR Cxp A 166 ? 48.366 51.354 9.734 1 37.09 ? 393 C 1
+ATOM 5410 C CZ . TYR Cxp A 166 ? 49.382 50.605 10.38 1 37.72 ? 393 C 1
+ATOM 5411 O OH . TYR Cxp A 166 ? 50.116 51.142 11.455 1 36.8 ? 393 C 1
+ATOM 5412 N N . THR Cxp A 167 ? 44.001 48.222 6.017 1 43.4 ? 394 C 1
+ATOM 5413 C CA . THR Cxp A 167 ? 43.149 47.896 4.875 1 44.79 ? 394 C 1
+ATOM 5414 C C . THR Cxp A 167 ? 43.27 48.993 3.854 1 45.31 ? 394 C 1
+ATOM 5415 O O . THR Cxp A 167 ? 43.173 50.178 4.17 1 46.14 ? 394 C 1
+ATOM 5416 C CB . THR Cxp A 167 ? 41.675 47.792 5.305 1 43.77 ? 394 C 1
+ATOM 5417 O OG1 . THR Cxp A 167 ? 41.533 46.639 6.12 1 46.5 ? 394 C 1
+ATOM 5418 C CG2 . THR Cxp A 167 ? 40.786 47.601 4.142 1 44.6 ? 394 C 1
+ATOM 5419 N N . ALA Cxp A 168 ? 43.482 48.576 2.627 1 47.34 ? 395 C 1
+ATOM 5420 C CA . ALA Cxp A 168 ? 43.578 49.457 1.474 1 49.59 ? 395 C 1
+ATOM 5421 C C . ALA Cxp A 168 ? 42.172 49.953 1.162 1 50.9 ? 395 C 1
+ATOM 5422 O O . ALA Cxp A 168 ? 41.262 49.137 0.941 1 51.66 ? 395 C 1
+ATOM 5423 C CB . ALA Cxp A 168 ? 44.203 48.644 0.227 1 49.24 ? 395 C 1
+ATOM 5424 N N . HIS Cxp A 169 ? 41.964 51.27 1.2 1 52.39 ? 396 C 1
+ATOM 5425 C CA . HIS Cxp A 169 ? 40.747 51.818 0.587 1 53.78 ? 396 C 1
+ATOM 5426 C C . HIS Cxp A 169 ? 40.939 53.044 -0.321 1 53.88 ? 396 C 1
+ATOM 5427 O O . HIS Cxp A 169 ? 41.255 54.138 0.152 1 54.31 ? 396 C 1
+ATOM 5428 C CB . HIS Cxp A 169 ? 39.624 52.051 1.588 1 54.35 ? 396 C 1
+ATOM 5429 C CG . HIS Cxp A 169 ? 38.3 52.29 0.934 1 55.96 ? 396 C 1
+ATOM 5430 N ND1 . HIS Cxp A 169 ? 37.799 53.557 0.704 1 59.36 ? 396 C 1
+ATOM 5431 C CD2 . HIS Cxp A 169 ? 37.399 51.426 0.41 1 57.47 ? 396 C 1
+ATOM 5432 C CE1 . HIS Cxp A 169 ? 36.623 53.461 0.107 1 59.66 ? 396 C 1
+ATOM 5433 N NE2 . HIS Cxp A 169 ? 36.36 52.179 -0.084 1 60.66 ? 396 C 1
+ATOM 5434 N N . ALA Cxp A 170 ? 40.715 52.827 -1.621 1 53.63 ? 397 C 1
+ATOM 5435 C CA . ALA Cxp A 170 ? 40.811 53.86 -2.658 1 53.78 ? 397 C 1
+ATOM 5436 C C . ALA Cxp A 170 ? 42.06 54.762 -2.554 1 53.68 ? 397 C 1
+ATOM 5437 O O . ALA Cxp A 170 ? 41.96 55.993 -2.465 1 54.31 ? 397 C 1
+ATOM 5438 C CB . ALA Cxp A 170 ? 39.482 54.675 -2.78 1 53.36 ? 397 C 1
+ATOM 5439 N N . GLY Cxp A 171 ? 43.235 54.126 -2.565 1 53.35 ? 398 C 1
+ATOM 5440 C CA . GLY Cxp A 171 ? 44.51 54.841 -2.646 1 52.75 ? 398 C 1
+ATOM 5441 C C . GLY Cxp A 171 ? 45.106 55.086 -1.277 1 52.59 ? 398 C 1
+ATOM 5442 O O . GLY Cxp A 171 ? 46.286 55.41 -1.171 1 52.93 ? 398 C 1
+ATOM 5443 N N . ALA Cxp A 172 ? 44.284 54.909 -0.234 1 51.58 ? 399 C 1
+ATOM 5444 C CA . ALA Cxp A 172 ? 44.682 55.054 1.181 1 50.52 ? 399 C 1
+ATOM 5445 C C . ALA Cxp A 172 ? 44.749 53.704 1.892 1 50.13 ? 399 C 1
+ATOM 5446 O O . ALA Cxp A 172 ? 44.004 52.797 1.574 1 51.51 ? 399 C 1
+ATOM 5447 C CB . ALA Cxp A 172 ? 43.707 55.922 1.871 1 49.74 ? 399 C 1
+ATOM 5448 N N . LYS Cxp A 173 ? 45.651 53.565 2.849 1 49.95 ? 400 C 1
+ATOM 5449 C CA . LYS Cxp A 173 ? 45.672 52.395 3.728 1 49.19 ? 400 C 1
+ATOM 5450 C C . LYS Cxp A 173 ? 45.336 52.875 5.127 1 48.12 ? 400 C 1
+ATOM 5451 O O . LYS Cxp A 173 ? 45.939 53.831 5.611 1 48.24 ? 400 C 1
+ATOM 5452 C CB . LYS Cxp A 173 ? 47.059 51.768 3.714 1 49.85 ? 400 C 1
+ATOM 5453 C CG . LYS Cxp A 173 ? 47.335 50.862 2.53 1 50.62 ? 400 C 1
+ATOM 5454 C CD . LYS Cxp A 173 ? 47.126 49.414 2.907 1 54.08 ? 400 C 1
+ATOM 5455 C CE . LYS Cxp A 173 ? 48.307 48.547 2.438 1 58.08 ? 400 C 1
+ATOM 5456 N NZ . LYS Cxp A 173 ? 47.992 47.082 2.589 1 61.92 ? 400 C 1
+ATOM 5457 N N . PHE Cxp A 174 ? 44.371 52.231 5.772 1 46.18 ? 401 C 1
+ATOM 5458 C CA . PHE Cxp A 174 ? 43.926 52.662 7.08 1 44.82 ? 401 C 1
+ATOM 5459 C C . PHE Cxp A 174 ? 43.84 51.468 8.017 1 41.91 ? 401 C 1
+ATOM 5460 O O . PHE Cxp A 174 ? 43.499 50.404 7.57 1 41.43 ? 401 C 1
+ATOM 5461 C CB . PHE Cxp A 174 ? 42.573 53.406 6.977 1 47.1 ? 401 C 1
+ATOM 5462 C CG . PHE Cxp A 174 ? 42.677 54.742 6.269 1 52.52 ? 401 C 1
+ATOM 5463 C CD1 . PHE Cxp A 174 ? 41.685 55.162 5.37 1 56.19 ? 401 C 1
+ATOM 5464 C CD2 . PHE Cxp A 174 ? 43.836 55.575 6.454 1 56.17 ? 401 C 1
+ATOM 5465 C CE1 . PHE Cxp A 174 ? 41.828 56.413 4.705 1 55.83 ? 401 C 1
+ATOM 5466 C CE2 . PHE Cxp A 174 ? 44.006 56.807 5.781 1 51.08 ? 401 C 1
+ATOM 5467 C CZ . PHE Cxp A 174 ? 42.999 57.24 4.939 1 53.16 ? 401 C 1
+ATOM 5468 N N . PRO Cxp A 175 ? 44.225 51.632 9.306 1 39.54 ? 402 C 1
+ATOM 5469 C CA . PRO Cxp A 175 ? 44.013 50.534 10.262 1 37.89 ? 402 C 1
+ATOM 5470 C C . PRO Cxp A 175 ? 42.616 50.648 10.832 1 37.44 ? 402 C 1
+ATOM 5471 O O . PRO Cxp A 175 ? 42.396 51.373 11.863 1 36.8 ? 402 C 1
+ATOM 5472 C CB . PRO Cxp A 175 ? 45.085 50.788 11.333 1 38.16 ? 402 C 1
+ATOM 5473 C CG . PRO Cxp A 175 ? 45.245 52.318 11.308 1 37.42 ? 402 C 1
+ATOM 5474 C CD . PRO Cxp A 175 ? 44.919 52.786 9.923 1 37.75 ? 402 C 1
+ATOM 5475 N N . ILE Cxp A 176 ? 41.666 50.004 10.143 1 35.29 ? 403 C 1
+ATOM 5476 C CA . ILE Cxp A 176 ? 40.246 50.279 10.402 1 33.43 ? 403 C 1
+ATOM 5477 C C . ILE Cxp A 176 ? 39.887 50.242 11.886 1 33.07 ? 403 C 1
+ATOM 5478 O O . ILE Cxp A 176 ? 39.129 51.07 12.331 1 34.41 ? 403 C 1
+ATOM 5479 C CB . ILE Cxp A 176 ? 39.278 49.355 9.552 1 33.57 ? 403 C 1
+ATOM 5480 C CG1 . ILE Cxp A 176 ? 39.303 49.763 8.075 1 32.77 ? 403 C 1
+ATOM 5481 C CG2 . ILE Cxp A 176 ? 37.818 49.391 10.093 1 30.94 ? 403 C 1
+ATOM 5482 C CD1 . ILE Cxp A 176 ? 38.538 48.769 7.205 1 32.28 ? 403 C 1
+ATOM 5483 N N . LYS Cxp A 177 ? 40.436 49.294 12.646 1 32.65 ? 404 C 1
+ATOM 5484 C CA . LYS Cxp A 177 ? 40.022 49.054 14.044 1 31.44 ? 404 C 1
+ATOM 5485 C C . LYS Cxp A 177 ? 40.533 50.08 15.087 1 29.58 ? 404 C 1
+ATOM 5486 O O . LYS Cxp A 177 ? 39.976 50.172 16.176 1 29.36 ? 404 C 1
+ATOM 5487 C CB . LYS Cxp A 177 ? 40.329 47.612 14.447 1 32.42 ? 404 C 1
+ATOM 5488 C CG . LYS Cxp A 177 ? 39.413 46.574 13.764 1 32.43 ? 404 C 1
+ATOM 5489 C CD . LYS Cxp A 177 ? 39.773 45.105 14.09 1 32.6 ? 404 C 1
+ATOM 5490 C CE . LYS Cxp A 177 ? 38.712 44.17 13.44 1 36.51 ? 404 C 1
+ATOM 5491 N NZ . LYS Cxp A 177 ? 38.513 42.817 14.056 1 38.69 ? 404 C 1
+ATOM 5492 N N . TRP Cxp A 178 ? 41.455 50.935 14.663 1 27.55 ? 405 C 1
+ATOM 5493 C CA . TRP Cxp A 178 ? 41.961 52.081 15.419 1 27.18 ? 405 C 1
+ATOM 5494 C C . TRP Cxp A 178 ? 41.461 53.38 14.845 1 27.7 ? 405 C 1
+ATOM 5495 O O . TRP Cxp A 178 ? 41.69 54.405 15.462 1 27.18 ? 405 C 1
+ATOM 5496 C CB . TRP Cxp A 178 ? 43.528 52.138 15.422 1 25.85 ? 405 C 1
+ATOM 5497 C CG . TRP Cxp A 178 ? 44.166 51.007 16.189 1 23.5 ? 405 C 1
+ATOM 5498 C CD1 . TRP Cxp A 178 ? 44.693 51.075 17.411 1 22.41 ? 405 C 1
+ATOM 5499 C CD2 . TRP Cxp A 178 ? 44.321 49.641 15.762 1 24.91 ? 405 C 1
+ATOM 5500 N NE1 . TRP Cxp A 178 ? 45.178 49.866 17.813 1 21.49 ? 405 C 1
+ATOM 5501 C CE2 . TRP Cxp A 178 ? 44.96 48.956 16.808 1 25.66 ? 405 C 1
+ATOM 5502 C CE3 . TRP Cxp A 178 ? 44.014 48.936 14.571 1 23.46 ? 405 C 1
+ATOM 5503 C CZ2 . TRP Cxp A 178 ? 45.272 47.586 16.723 1 24.73 ? 405 C 1
+ATOM 5504 C CZ3 . TRP Cxp A 178 ? 44.309 47.583 14.487 1 21.19 ? 405 C 1
+ATOM 5505 C CH2 . TRP Cxp A 178 ? 44.938 46.925 15.557 1 25.9 ? 405 C 1
+ATOM 5506 N N . THR Cxp A 179 ? 40.792 53.362 13.675 1 27.49 ? 406 C 1
+ATOM 5507 C CA . THR Cxp A 179 ? 40.483 54.626 12.962 1 27.45 ? 406 C 1
+ATOM 5508 C C . THR Cxp A 179 ? 39.133 55.243 13.446 1 28.03 ? 406 C 1
+ATOM 5509 O O . THR Cxp A 179 ? 38.133 54.561 13.585 1 27.58 ? 406 C 1
+ATOM 5510 C CB . THR Cxp A 179 ? 40.518 54.381 11.449 1 28.18 ? 406 C 1
+ATOM 5511 O OG1 . THR Cxp A 179 ? 41.715 53.666 11.101 1 30.27 ? 406 C 1
+ATOM 5512 C CG2 . THR Cxp A 179 ? 40.44 55.697 10.584 1 29.06 ? 406 C 1
+ATOM 5513 N N . ALA Cxp A 180 ? 39.102 56.525 13.731 1 27.53 ? 407 C 1
+ATOM 5514 C CA . ALA Cxp A 180 ? 37.887 57.134 14.231 1 28.7 ? 407 C 1
+ATOM 5515 C C . ALA Cxp A 180 ? 36.8 57.125 13.133 1 29.65 ? 407 C 1
+ATOM 5516 O O . ALA Cxp A 180 ? 37.147 57.178 11.937 1 30.52 ? 407 C 1
+ATOM 5517 C CB . ALA Cxp A 180 ? 38.192 58.526 14.702 1 26.79 ? 407 C 1
+ATOM 5518 N N . PRO Cxp A 181 ? 35.498 57.023 13.507 1 30.59 ? 408 C 1
+ATOM 5519 C CA . PRO Cxp A 181 ? 34.373 57.163 12.526 1 31.72 ? 408 C 1
+ATOM 5520 C C . PRO Cxp A 181 ? 34.59 58.277 11.491 1 32.96 ? 408 C 1
+ATOM 5521 O O . PRO Cxp A 181 ? 34.571 57.998 10.278 1 34.6 ? 408 C 1
+ATOM 5522 C CB . PRO Cxp A 181 ? 33.183 57.514 13.41 1 32.65 ? 408 C 1
+ATOM 5523 C CG . PRO Cxp A 181 ? 33.485 56.826 14.727 1 32 ? 408 C 1
+ATOM 5524 C CD . PRO Cxp A 181 ? 34.996 56.745 14.863 1 30.87 ? 408 C 1
+ATOM 5525 N N . GLU Cxp A 182 ? 34.876 59.497 11.935 1 33.1 ? 409 C 1
+ATOM 5526 C CA . GLU Cxp A 182 ? 34.92 60.606 11.023 1 34.12 ? 409 C 1
+ATOM 5527 C C . GLU Cxp A 182 ? 36.108 60.487 10.111 1 34.96 ? 409 C 1
+ATOM 5528 O O . GLU Cxp A 182 ? 36.174 61.144 9.074 1 36.27 ? 409 C 1
+ATOM 5529 C CB . GLU Cxp A 182 ? 34.856 61.945 11.786 1 35.12 ? 409 C 1
+ATOM 5530 C CG . GLU Cxp A 182 ? 36.162 62.417 12.508 1 35.74 ? 409 C 1
+ATOM 5531 C CD . GLU Cxp A 182 ? 36.44 61.762 13.854 1 36.88 ? 409 C 1
+ATOM 5532 O OE1 . GLU Cxp A 182 ? 35.57 61.003 14.365 1 32.93 ? 409 C 1
+ATOM 5533 O OE2 . GLU Cxp A 182 ? 37.554 62.047 14.418 1 35.84 ? 409 C 1
+ATOM 5534 N N . SER Cxp A 183 ? 37.037 59.603 10.447 1 36.17 ? 410 C 1
+ATOM 5535 C CA . SER Cxp A 183 ? 38.275 59.464 9.667 1 36.1 ? 410 C 1
+ATOM 5536 C C . SER Cxp A 183 ? 38.086 58.441 8.577 1 36.99 ? 410 C 1
+ATOM 5537 O O . SER Cxp A 183 ? 38.632 58.564 7.46 1 37.35 ? 410 C 1
+ATOM 5538 C CB . SER Cxp A 183 ? 39.457 59.051 10.565 1 36.51 ? 410 C 1
+ATOM 5539 O OG . SER Cxp A 183 ? 39.65 59.903 11.677 1 36.2 ? 410 C 1
+ATOM 5540 N N . LEU Cxp A 184 ? 37.339 57.403 8.922 1 38.56 ? 411 C 1
+ATOM 5541 C CA . LEU Cxp A 184 ? 36.789 56.452 7.95 1 40.2 ? 411 C 1
+ATOM 5542 C C . LEU Cxp A 184 ? 35.785 57.059 6.939 1 41.82 ? 411 C 1
+ATOM 5543 O O . LEU Cxp A 184 ? 35.882 56.783 5.753 1 42.12 ? 411 C 1
+ATOM 5544 C CB . LEU Cxp A 184 ? 36.147 55.258 8.676 1 40.16 ? 411 C 1
+ATOM 5545 C CG . LEU Cxp A 184 ? 37.118 54.269 9.352 1 38.38 ? 411 C 1
+ATOM 5546 C CD1 . LEU Cxp A 184 ? 36.378 53.134 10.101 1 35.47 ? 411 C 1
+ATOM 5547 C CD2 . LEU Cxp A 184 ? 38.134 53.757 8.316 1 33.12 ? 411 C 1
+ATOM 5548 N N . ALA Cxp A 185 ? 34.837 57.873 7.408 1 43.56 ? 412 C 1
+ATOM 5549 C CA . ALA Cxp A 185 ? 33.785 58.424 6.536 1 45 ? 412 C 1
+ATOM 5550 C C . ALA Cxp A 185 ? 34.257 59.615 5.682 1 47.23 ? 412 C 1
+ATOM 5551 O O . ALA Cxp A 185 ? 34.023 59.643 4.457 1 47.62 ? 412 C 1
+ATOM 5552 C CB . ALA Cxp A 185 ? 32.614 58.824 7.353 1 44.23 ? 412 C 1
+ATOM 5553 N N . TYR Cxp A 186 ? 34.921 60.586 6.324 1 48.89 ? 413 C 1
+ATOM 5554 C CA . TYR Cxp A 186 ? 35.216 61.909 5.709 1 50.11 ? 413 C 1
+ATOM 5555 C C . TYR Cxp A 186 ? 36.69 62.164 5.455 1 49.88 ? 413 C 1
+ATOM 5556 O O . TYR Cxp A 186 ? 37.064 63.238 5.005 1 48.52 ? 413 C 1
+ATOM 5557 C CB . TYR Cxp A 186 ? 34.656 63.057 6.572 1 51.74 ? 413 C 1
+ATOM 5558 C CG . TYR Cxp A 186 ? 33.195 62.894 6.843 1 54.16 ? 413 C 1
+ATOM 5559 C CD1 . TYR Cxp A 186 ? 32.727 62.743 8.126 1 56.61 ? 413 C 1
+ATOM 5560 C CD2 . TYR Cxp A 186 ? 32.277 62.838 5.793 1 57.72 ? 413 C 1
+ATOM 5561 C CE1 . TYR Cxp A 186 ? 31.366 62.541 8.374 1 59.94 ? 413 C 1
+ATOM 5562 C CE2 . TYR Cxp A 186 ? 30.9 62.652 6.028 1 59.16 ? 413 C 1
+ATOM 5563 C CZ . TYR Cxp A 186 ? 30.462 62.498 7.317 1 58.77 ? 413 C 1
+ATOM 5564 O OH . TYR Cxp A 186 ? 29.113 62.297 7.563 1 59.98 ? 413 C 1
+ATOM 5565 N N . ASN Cxp A 187 ? 37.528 61.173 5.743 1 50.23 ? 414 C 1
+ATOM 5566 C CA . ASN Cxp A 187 ? 38.961 61.4 5.783 1 50.81 ? 414 C 1
+ATOM 5567 C C . ASN Cxp A 187 ? 39.465 62.525 6.751 1 49.61 ? 414 C 1
+ATOM 5568 O O . ASN Cxp A 187 ? 40.509 63.132 6.524 1 49.81 ? 414 C 1
+ATOM 5569 C CB . ASN Cxp A 187 ? 39.472 61.643 4.37 1 51.67 ? 414 C 1
+ATOM 5570 C CG . ASN Cxp A 187 ? 40.923 61.287 4.23 1 55.25 ? 414 C 1
+ATOM 5571 O OD1 . ASN Cxp A 187 ? 41.266 60.244 3.646 1 59.9 ? 414 C 1
+ATOM 5572 N ND2 . ASN Cxp A 187 ? 41.797 62.12 4.812 1 57.02 ? 414 C 1
+ATOM 5573 N N . LYS Cxp A 188 ? 38.735 62.783 7.824 1 48.52 ? 415 C 1
+ATOM 5574 C CA . LYS Cxp A 188 ? 39.121 63.813 8.77 1 48.02 ? 415 C 1
+ATOM 5575 C C . LYS Cxp A 188 ? 40.029 63.306 9.919 1 46.75 ? 415 C 1
+ATOM 5576 O O . LYS Cxp A 188 ? 39.559 62.727 10.885 1 46.94 ? 415 C 1
+ATOM 5577 C CB . LYS Cxp A 188 ? 37.869 64.557 9.307 1 48.7 ? 415 C 1
+ATOM 5578 N N . PHE Cxp A 189 ? 41.331 63.543 9.807 1 45.5 ? 416 C 1
+ATOM 5579 C CA . PHE Cxp A 189 ? 42.271 63.24 10.907 1 43.86 ? 416 C 1
+ATOM 5580 C C . PHE Cxp A 189 ? 42.608 64.438 11.746 1 42.63 ? 416 C 1
+ATOM 5581 O O . PHE Cxp A 189 ? 43.024 65.462 11.231 1 43.33 ? 416 C 1
+ATOM 5582 C CB . PHE Cxp A 189 ? 43.544 62.6 10.378 1 43.1 ? 416 C 1
+ATOM 5583 C CG . PHE Cxp A 189 ? 43.304 61.272 9.774 1 41.5 ? 416 C 1
+ATOM 5584 C CD1 . PHE Cxp A 189 ? 42.704 61.175 8.51 1 38.39 ? 416 C 1
+ATOM 5585 C CD2 . PHE Cxp A 189 ? 43.631 60.111 10.47 1 40.06 ? 416 C 1
+ATOM 5586 C CE1 . PHE Cxp A 189 ? 42.475 59.937 7.928 1 38.76 ? 416 C 1
+ATOM 5587 C CE2 . PHE Cxp A 189 ? 43.38 58.843 9.912 1 40.93 ? 416 C 1
+ATOM 5588 C CZ . PHE Cxp A 189 ? 42.798 58.752 8.637 1 40.71 ? 416 C 1
+ATOM 5589 N N . SER Cxp A 190 ? 42.416 64.288 13.047 1 40.66 ? 417 C 1
+ATOM 5590 C CA . SER Cxp A 190 ? 42.695 65.333 13.987 1 39.58 ? 417 C 1
+ATOM 5591 C C . SER Cxp A 190 ? 43.234 64.721 15.3 1 38.9 ? 417 C 1
+ATOM 5592 O O . SER Cxp A 190 ? 43.288 63.508 15.481 1 39.8 ? 417 C 1
+ATOM 5593 C CB . SER Cxp A 190 ? 41.413 66.119 14.252 1 38.93 ? 417 C 1
+ATOM 5594 O OG . SER Cxp A 190 ? 40.508 65.355 15.043 1 39.82 ? 417 C 1
+ATOM 5595 N N . ILE Cxp A 191 ? 43.539 65.578 16.244 1 37.6 ? 418 C 1
+ATOM 5596 C CA . ILE Cxp A 191 ? 43.914 65.163 17.57 1 37.56 ? 418 C 1
+ATOM 5597 C C . ILE Cxp A 191 ? 42.793 64.349 18.231 1 37.34 ? 418 C 1
+ATOM 5598 O O . ILE Cxp A 191 ? 43.014 63.5 19.073 1 37.51 ? 418 C 1
+ATOM 5599 C CB . ILE Cxp A 191 ? 44.408 66.418 18.397 1 38.03 ? 418 C 1
+ATOM 5600 C CG1 . ILE Cxp A 191 ? 45.611 66.019 19.25 1 39.16 ? 418 C 1
+ATOM 5601 C CG2 . ILE Cxp A 191 ? 43.28 67.132 19.172 1 35.26 ? 418 C 1
+ATOM 5602 C CD1 . ILE Cxp A 191 ? 45.195 65.473 20.51 1 44.39 ? 418 C 1
+ATOM 5603 N N . LYS Cxp A 192 ? 41.569 64.621 17.816 1 37.07 ? 419 C 1
+ATOM 5604 C CA . LYS Cxp A 192 ? 40.413 63.958 18.342 1 35.27 ? 419 C 1
+ATOM 5605 C C . LYS Cxp A 192 ? 40.299 62.543 17.774 1 34.2 ? 419 C 1
+ATOM 5606 O O . LYS Cxp A 192 ? 39.696 61.703 18.399 1 34.43 ? 419 C 1
+ATOM 5607 C CB . LYS Cxp A 192 ? 39.195 64.808 18.001 1 36.37 ? 419 C 1
+ATOM 5608 C CG . LYS Cxp A 192 ? 38.963 66.002 18.992 1 34.17 ? 419 C 1
+ATOM 5609 C CD . LYS Cxp A 192 ? 39.172 65.617 20.434 1 31.3 ? 419 C 1
+ATOM 5610 C CE . LYS Cxp A 192 ? 38.808 66.78 21.289 1 30.76 ? 419 C 1
+ATOM 5611 N NZ . LYS Cxp A 192 ? 39.387 66.568 22.595 1 31.02 ? 419 C 1
+ATOM 5612 N N . SER Cxp A 193 ? 40.91 62.282 16.618 1 32.22 ? 420 C 1
+ATOM 5613 C CA . SER Cxp A 193 ? 40.962 60.941 16.113 1 31.63 ? 420 C 1
+ATOM 5614 C C . SER Cxp A 193 ? 42.135 60.168 16.751 1 31.57 ? 420 C 1
+ATOM 5615 O O . SER Cxp A 193 ? 42.02 58.972 17.005 1 31.6 ? 420 C 1
+ATOM 5616 C CB . SER Cxp A 193 ? 40.918 60.88 14.581 1 30.66 ? 420 C 1
+ATOM 5617 O OG . SER Cxp A 193 ? 41.953 61.629 13.984 1 33.25 ? 420 C 1
+ATOM 5618 N N . ASP Cxp A 194 ? 43.217 60.875 17.099 1 32.17 ? 421 C 1
+ATOM 5619 C CA . ASP Cxp A 194 ? 44.283 60.344 17.974 1 30.72 ? 421 C 1
+ATOM 5620 C C . ASP Cxp A 194 ? 43.732 59.87 19.306 1 29.6 ? 421 C 1
+ATOM 5621 O O . ASP Cxp A 194 ? 44.123 58.797 19.798 1 31.49 ? 421 C 1
+ATOM 5622 C CB . ASP Cxp A 194 ? 45.382 61.384 18.188 1 30.29 ? 421 C 1
+ATOM 5623 C CG . ASP Cxp A 194 ? 46.263 61.566 16.973 1 31.76 ? 421 C 1
+ATOM 5624 O OD1 . ASP Cxp A 194 ? 46.24 60.732 15.994 1 33.02 ? 421 C 1
+ATOM 5625 O OD2 . ASP Cxp A 194 ? 47.034 62.535 17.016 1 31.04 ? 421 C 1
+ATOM 5626 N N . VAL Cxp A 195 ? 42.804 60.635 19.868 1 28 ? 422 C 1
+ATOM 5627 C CA . VAL Cxp A 195 ? 42.12 60.304 21.129 1 25.83 ? 422 C 1
+ATOM 5628 C C . VAL Cxp A 195 ? 41.369 59.001 20.973 1 26.36 ? 422 C 1
+ATOM 5629 O O . VAL Cxp A 195 ? 41.525 58.064 21.767 1 26.28 ? 422 C 1
+ATOM 5630 C CB . VAL Cxp A 195 ? 41.194 61.453 21.599 1 26.3 ? 422 C 1
+ATOM 5631 C CG1 . VAL Cxp A 195 ? 40.27 61.011 22.753 1 25.04 ? 422 C 1
+ATOM 5632 C CG2 . VAL Cxp A 195 ? 42.044 62.671 22.076 1 26.87 ? 422 C 1
+ATOM 5633 N N . TRP Cxp A 196 ? 40.56 58.912 19.92 1 26.58 ? 423 C 1
+ATOM 5634 C CA . TRP Cxp A 196 ? 39.817 57.687 19.618 1 24.96 ? 423 C 1
+ATOM 5635 C C . TRP Cxp A 196 ? 40.793 56.536 19.564 1 24.07 ? 423 C 1
+ATOM 5636 O O . TRP Cxp A 196 ? 40.595 55.533 20.179 1 24.18 ? 423 C 1
+ATOM 5637 C CB . TRP Cxp A 196 ? 39.028 57.81 18.286 1 25.91 ? 423 C 1
+ATOM 5638 C CG . TRP Cxp A 196 ? 38.342 56.5 17.95 1 26.92 ? 423 C 1
+ATOM 5639 C CD1 . TRP Cxp A 196 ? 38.939 55.327 17.588 1 26.57 ? 423 C 1
+ATOM 5640 C CD2 . TRP Cxp A 196 ? 36.94 56.232 18.005 1 28.03 ? 423 C 1
+ATOM 5641 N NE1 . TRP Cxp A 196 ? 37.999 54.356 17.395 1 26.92 ? 423 C 1
+ATOM 5642 C CE2 . TRP Cxp A 196 ? 36.762 54.875 17.659 1 26.69 ? 423 C 1
+ATOM 5643 C CE3 . TRP Cxp A 196 ? 35.821 57.01 18.293 1 26.89 ? 423 C 1
+ATOM 5644 C CZ2 . TRP Cxp A 196 ? 35.505 54.272 17.614 1 24.6 ? 423 C 1
+ATOM 5645 C CZ3 . TRP Cxp A 196 ? 34.6 56.429 18.246 1 27.39 ? 423 C 1
+ATOM 5646 C CH2 . TRP Cxp A 196 ? 34.443 55.057 17.902 1 27.13 ? 423 C 1
+ATOM 5647 N N . ALA Cxp A 197 ? 41.879 56.703 18.846 1 24.48 ? 424 C 1
+ATOM 5648 C CA . ALA Cxp A 197 ? 42.877 55.635 18.71 1 24.57 ? 424 C 1
+ATOM 5649 C C . ALA Cxp A 197 ? 43.512 55.231 20.065 1 25.25 ? 424 C 1
+ATOM 5650 O O . ALA Cxp A 197 ? 43.717 54.04 20.322 1 27.34 ? 424 C 1
+ATOM 5651 C CB . ALA Cxp A 197 ? 43.896 56.02 17.714 1 23.01 ? 424 C 1
+ATOM 5652 N N . PHE Cxp A 198 ? 43.726 56.197 20.958 1 25.42 ? 425 C 1
+ATOM 5653 C CA . PHE Cxp A 198 ? 44.327 55.982 22.287 1 23.64 ? 425 C 1
+ATOM 5654 C C . PHE Cxp A 198 ? 43.444 55.045 23.09 1 23.78 ? 425 C 1
+ATOM 5655 O O . PHE Cxp A 198 ? 43.921 54.138 23.82 1 24.08 ? 425 C 1
+ATOM 5656 C CB . PHE Cxp A 198 ? 44.495 57.343 23.003 1 23.28 ? 425 C 1
+ATOM 5657 C CG . PHE Cxp A 198 ? 44.987 57.222 24.431 1 23.75 ? 425 C 1
+ATOM 5658 C CD1 . PHE Cxp A 198 ? 46.33 57.1 24.713 1 21.52 ? 425 C 1
+ATOM 5659 C CD2 . PHE Cxp A 198 ? 44.101 57.231 25.476 1 20.2 ? 425 C 1
+ATOM 5660 C CE1 . PHE Cxp A 198 ? 46.755 56.963 25.984 1 24.1 ? 425 C 1
+ATOM 5661 C CE2 . PHE Cxp A 198 ? 44.526 57.092 26.743 1 23.09 ? 425 C 1
+ATOM 5662 C CZ . PHE Cxp A 198 ? 45.876 56.958 27.009 1 24.85 ? 425 C 1
+ATOM 5663 N N . GLY Cxp A 199 ? 42.146 55.263 22.961 1 23.14 ? 426 C 1
+ATOM 5664 C CA . GLY Cxp A 199 ? 41.159 54.422 23.589 1 22.86 ? 426 C 1
+ATOM 5665 C C . GLY Cxp A 199 ? 41.339 52.972 23.137 1 24.73 ? 426 C 1
+ATOM 5666 O O . GLY Cxp A 199 ? 41.158 52.087 23.965 1 25.63 ? 426 C 1
+ATOM 5667 N N . VAL Cxp A 200 ? 41.686 52.71 21.859 1 23.51 ? 427 C 1
+ATOM 5668 C CA . VAL Cxp A 200 ? 41.861 51.33 21.403 1 24.68 ? 427 C 1
+ATOM 5669 C C . VAL Cxp A 200 ? 43.2 50.794 21.959 1 25.71 ? 427 C 1
+ATOM 5670 O O . VAL Cxp A 200 ? 43.292 49.657 22.484 1 25.69 ? 427 C 1
+ATOM 5671 C CB . VAL Cxp A 200 ? 41.827 51.189 19.798 1 25.75 ? 427 C 1
+ATOM 5672 C CG1 . VAL Cxp A 200 ? 42.013 49.745 19.412 1 23.11 ? 427 C 1
+ATOM 5673 C CG2 . VAL Cxp A 200 ? 40.559 51.727 19.207 1 23.1 ? 427 C 1
+ATOM 5674 N N . LEU Cxp A 201 ? 44.231 51.645 21.872 1 25.43 ? 428 C 1
+ATOM 5675 C CA . LEU Cxp A 201 ? 45.496 51.425 22.56 1 25.01 ? 428 C 1
+ATOM 5676 C C . LEU Cxp A 201 ? 45.351 51.008 24.043 1 24.16 ? 428 C 1
+ATOM 5677 O O . LEU Cxp A 201 ? 46.003 50.033 24.466 1 24.19 ? 428 C 1
+ATOM 5678 C CB . LEU Cxp A 201 ? 46.48 52.62 22.309 1 25.73 ? 428 C 1
+ATOM 5679 C CG . LEU Cxp A 201 ? 47.897 52.552 22.951 1 26.64 ? 428 C 1
+ATOM 5680 C CD1 . LEU Cxp A 201 ? 48.593 51.184 22.87 1 25.36 ? 428 C 1
+ATOM 5681 C CD2 . LEU Cxp A 201 ? 48.873 53.684 22.475 1 23.35 ? 428 C 1
+ATOM 5682 N N . LEU Cxp A 202 ? 44.512 51.706 24.834 1 24.23 ? 429 C 1
+ATOM 5683 C CA . LEU Cxp A 202 ? 44.169 51.283 26.225 1 23.98 ? 429 C 1
+ATOM 5684 C C . LEU Cxp A 202 ? 43.587 49.854 26.305 1 24.74 ? 429 C 1
+ATOM 5685 O O . LEU Cxp A 202 ? 43.911 49.067 27.179 1 25.08 ? 429 C 1
+ATOM 5686 C CB . LEU Cxp A 202 ? 43.118 52.21 26.812 1 24.66 ? 429 C 1
+ATOM 5687 C CG . LEU Cxp A 202 ? 43.534 53.575 27.337 1 27.27 ? 429 C 1
+ATOM 5688 C CD1 . LEU Cxp A 202 ? 42.313 54.272 28.007 1 28.6 ? 429 C 1
+ATOM 5689 C CD2 . LEU Cxp A 202 ? 44.675 53.384 28.357 1 24.53 ? 429 C 1
+ATOM 5690 N N . TRP Cxp A 203 ? 42.73 49.516 25.34 1 25.81 ? 430 C 1
+ATOM 5691 C CA . TRP Cxp A 203 ? 42.135 48.195 25.252 1 25.27 ? 430 C 1
+ATOM 5692 C C . TRP Cxp A 203 ? 43.225 47.21 24.954 1 24.9 ? 430 C 1
+ATOM 5693 O O . TRP Cxp A 203 ? 43.208 46.102 25.497 1 25.22 ? 430 C 1
+ATOM 5694 C CB . TRP Cxp A 203 ? 41 48.176 24.162 1 25.65 ? 430 C 1
+ATOM 5695 C CG . TRP Cxp A 203 ? 40.146 46.918 24.212 1 24.69 ? 430 C 1
+ATOM 5696 C CD1 . TRP Cxp A 203 ? 39.014 46.713 24.952 1 22.01 ? 430 C 1
+ATOM 5697 C CD2 . TRP Cxp A 203 ? 40.41 45.687 23.529 1 23.71 ? 430 C 1
+ATOM 5698 N NE1 . TRP Cxp A 203 ? 38.563 45.422 24.771 1 25.37 ? 430 C 1
+ATOM 5699 C CE2 . TRP Cxp A 203 ? 39.397 44.786 23.885 1 27.07 ? 430 C 1
+ATOM 5700 C CE3 . TRP Cxp A 203 ? 41.427 45.255 22.671 1 26.68 ? 430 C 1
+ATOM 5701 C CZ2 . TRP Cxp A 203 ? 39.372 43.464 23.404 1 28.31 ? 430 C 1
+ATOM 5702 C CZ3 . TRP Cxp A 203 ? 41.38 43.963 22.177 1 24.33 ? 430 C 1
+ATOM 5703 C CH2 . TRP Cxp A 203 ? 40.363 43.092 22.539 1 22.45 ? 430 C 1
+ATOM 5704 N N . GLU Cxp A 204 ? 44.177 47.575 24.08 1 24.4 ? 431 C 1
+ATOM 5705 C CA . GLU Cxp A 204 ? 45.305 46.665 23.748 1 23.28 ? 431 C 1
+ATOM 5706 C C . GLU Cxp A 204 ? 46.144 46.387 24.991 1 24.4 ? 431 C 1
+ATOM 5707 O O . GLU Cxp A 204 ? 46.616 45.267 25.252 1 24.76 ? 431 C 1
+ATOM 5708 C CB . GLU Cxp A 204 ? 46.229 47.243 22.65 1 23.91 ? 431 C 1
+ATOM 5709 C CG . GLU Cxp A 204 ? 45.6 47.7 21.287 1 22.16 ? 431 C 1
+ATOM 5710 C CD . GLU Cxp A 204 ? 46.676 48.081 20.306 1 23.54 ? 431 C 1
+ATOM 5711 O OE1 . GLU Cxp A 204 ? 47.381 47.181 19.73 1 22.09 ? 431 C 1
+ATOM 5712 O OE2 . GLU Cxp A 204 ? 46.856 49.29 20.117 1 23.73 ? 431 C 1
+ATOM 5713 N N . ILE Cxp A 205 ? 46.399 47.432 25.754 1 24.66 ? 432 C 1
+ATOM 5714 C CA . ILE Cxp A 205 ? 47.17 47.282 27.001 1 24.4 ? 432 C 1
+ATOM 5715 C C . ILE Cxp A 205 ? 46.474 46.377 28.013 1 23.66 ? 432 C 1
+ATOM 5716 O O . ILE Cxp A 205 ? 47.088 45.433 28.562 1 23.52 ? 432 C 1
+ATOM 5717 C CB . ILE Cxp A 205 ? 47.488 48.723 27.607 1 25.46 ? 432 C 1
+ATOM 5718 C CG1 . ILE Cxp A 205 ? 48.449 49.47 26.66 1 22.89 ? 432 C 1
+ATOM 5719 C CG2 . ILE Cxp A 205 ? 48.01 48.643 29.034 1 24.39 ? 432 C 1
+ATOM 5720 C CD1 . ILE Cxp A 205 ? 48.735 50.88 27.091 1 24.69 ? 432 C 1
+ATOM 5721 N N . ALA Cxp A 206 ? 45.181 46.65 28.25 1 23.26 ? 433 C 1
+ATOM 5722 C CA . ALA Cxp A 206 ? 44.4 45.936 29.263 1 22.33 ? 433 C 1
+ATOM 5723 C C . ALA Cxp A 206 ? 44.262 44.467 28.933 1 22.75 ? 433 C 1
+ATOM 5724 O O . ALA Cxp A 206 ? 44.035 43.617 29.804 1 23.76 ? 433 C 1
+ATOM 5725 C CB . ALA Cxp A 206 ? 43.007 46.611 29.412 1 22.38 ? 433 C 1
+ATOM 5726 N N . THR Cxp A 207 ? 44.321 44.167 27.642 1 23.3 ? 434 C 1
+ATOM 5727 C CA . THR Cxp A 207 ? 44.177 42.789 27.176 1 22.72 ? 434 C 1
+ATOM 5728 C C . THR Cxp A 207 ? 45.529 42.226 26.884 1 23.07 ? 434 C 1
+ATOM 5729 O O . THR Cxp A 207 ? 45.601 41.141 26.375 1 24.33 ? 434 C 1
+ATOM 5730 C CB . THR Cxp A 207 ? 43.377 42.722 25.884 1 22.71 ? 434 C 1
+ATOM 5731 O OG1 . THR Cxp A 207 ? 44.029 43.539 24.897 1 24.12 ? 434 C 1
+ATOM 5732 C CG2 . THR Cxp A 207 ? 41.953 43.227 26.137 1 21.44 ? 434 C 1
+ATOM 5733 N N . TYR Cxp A 208 ? 46.609 42.974 27.152 1 23.25 ? 435 C 1
+ATOM 5734 C CA . TYR Cxp A 208 ? 47.941 42.491 26.913 1 23.29 ? 435 C 1
+ATOM 5735 C C . TYR Cxp A 208 ? 48.167 42.159 25.445 1 24.36 ? 435 C 1
+ATOM 5736 O O . TYR Cxp A 208 ? 48.802 41.173 25.139 1 25.57 ? 435 C 1
+ATOM 5737 C CB . TYR Cxp A 208 ? 48.191 41.241 27.791 1 22.6 ? 435 C 1
+ATOM 5738 C CG . TYR Cxp A 208 ? 48.41 41.583 29.263 1 21.72 ? 435 C 1
+ATOM 5739 C CD1 . TYR Cxp A 208 ? 49.682 41.865 29.746 1 20.64 ? 435 C 1
+ATOM 5740 C CD2 . TYR Cxp A 208 ? 47.363 41.572 30.167 1 22 ? 435 C 1
+ATOM 5741 C CE1 . TYR Cxp A 208 ? 49.897 42.199 31.051 1 17.59 ? 435 C 1
+ATOM 5742 C CE2 . TYR Cxp A 208 ? 47.578 41.887 31.506 1 20.65 ? 435 C 1
+ATOM 5743 C CZ . TYR Cxp A 208 ? 48.869 42.193 31.926 1 22.05 ? 435 C 1
+ATOM 5744 O OH . TYR Cxp A 208 ? 49.149 42.483 33.247 1 22.3 ? 435 C 1
+ATOM 5745 N N . GLY Cxp A 209 ? 47.653 42.961 24.531 1 25.1 ? 436 C 1
+ATOM 5746 C CA . GLY Cxp A 209 ? 47.888 42.73 23.133 1 26.41 ? 436 C 1
+ATOM 5747 C C . GLY Cxp A 209 ? 46.973 41.808 22.341 1 29 ? 436 C 1
+ATOM 5748 O O . GLY Cxp A 209 ? 47.404 41.186 21.362 1 27.5 ? 436 C 1
+ATOM 5749 N N . MET Cxp A 210 ? 45.706 41.708 22.725 1 31.66 ? 437 C 1
+ATOM 5750 C CA . MET Cxp A 210 ? 44.73 41.143 21.795 1 35.07 ? 437 C 1
+ATOM 5751 C C . MET Cxp A 210 ? 44.503 42.095 20.629 1 32.92 ? 437 C 1
+ATOM 5752 O O . MET Cxp A 210 ? 44.713 43.31 20.759 1 33.42 ? 437 C 1
+ATOM 5753 C CB . MET Cxp A 210 ? 43.413 40.922 22.485 1 35.46 ? 437 C 1
+ATOM 5754 C CG . MET Cxp A 210 ? 43.331 39.631 23.263 1 40.6 ? 437 C 1
+ATOM 5755 S SD . MET Cxp A 210 ? 41.6 39.367 23.89 1 45.46 ? 437 C 1
+ATOM 5756 C CE . MET Cxp A 210 ? 42.166 38.094 25.042 1 42.39 ? 437 C 1
+ATOM 5757 N N . SER Cxp A 211 ? 44.156 41.534 19.48 1 31.7 ? 438 C 1
+ATOM 5758 C CA . SER Cxp A 211 ? 43.542 42.277 18.397 1 33.1 ? 438 C 1
+ATOM 5759 C C . SER Cxp A 211 ? 42.199 42.862 18.815 1 32.23 ? 438 C 1
+ATOM 5760 O O . SER Cxp A 211 ? 41.384 42.174 19.44 1 31.78 ? 438 C 1
+ATOM 5761 C CB . SER Cxp A 211 ? 43.393 41.351 17.194 1 34.51 ? 438 C 1
+ATOM 5762 O OG . SER Cxp A 211 ? 44.69 40.816 16.932 1 38.88 ? 438 C 1
+ATOM 5763 N N . PRO Cxp A 212 ? 41.986 44.168 18.561 1 31.8 ? 439 C 1
+ATOM 5764 C CA . PRO Cxp A 212 ? 40.706 44.781 18.936 1 30.79 ? 439 C 1
+ATOM 5765 C C . PRO Cxp A 212 ? 39.579 44.225 18.062 1 30.16 ? 439 C 1
+ATOM 5766 O O . PRO Cxp A 212 ? 39.863 43.715 16.998 1 29.02 ? 439 C 1
+ATOM 5767 C CB . PRO Cxp A 212 ? 40.933 46.269 18.659 1 30.88 ? 439 C 1
+ATOM 5768 C CG . PRO Cxp A 212 ? 42.018 46.327 17.717 1 31.15 ? 439 C 1
+ATOM 5769 C CD . PRO Cxp A 212 ? 42.913 45.141 17.978 1 31.08 ? 439 C 1
+ATOM 5770 N N . TYR Cxp A 213 ? 38.321 44.307 18.529 1 30.2 ? 440 C 1
+ATOM 5771 C CA . TYR Cxp A 213 ? 37.132 43.722 17.858 1 29.33 ? 440 C 1
+ATOM 5772 C C . TYR Cxp A 213 ? 37.456 42.332 17.429 1 30.62 ? 440 C 1
+ATOM 5773 O O . TYR Cxp A 213 ? 37.375 42.018 16.223 1 31 ? 440 C 1
+ATOM 5774 C CB . TYR Cxp A 213 ? 36.706 44.537 16.637 1 28.92 ? 440 C 1
+ATOM 5775 C CG . TYR Cxp A 213 ? 36.513 45.985 16.989 1 26.76 ? 440 C 1
+ATOM 5776 C CD1 . TYR Cxp A 213 ? 37.523 46.906 16.751 1 25.65 ? 440 C 1
+ATOM 5777 C CD2 . TYR Cxp A 213 ? 35.318 46.429 17.594 1 23.72 ? 440 C 1
+ATOM 5778 C CE1 . TYR Cxp A 213 ? 37.35 48.272 17.087 1 26.89 ? 440 C 1
+ATOM 5779 C CE2 . TYR Cxp A 213 ? 35.132 47.79 17.943 1 24.08 ? 440 C 1
+ATOM 5780 C CZ . TYR Cxp A 213 ? 36.16 48.697 17.714 1 26.32 ? 440 C 1
+ATOM 5781 O OH . TYR Cxp A 213 ? 36.012 50.03 18.062 1 27.33 ? 440 C 1
+ATOM 5782 N N . PRO Cxp A 214 ? 37.929 41.505 18.387 1 30.87 ? 441 C 1
+ATOM 5783 C CA . PRO Cxp A 214 ? 38.372 40.188 17.955 1 31.25 ? 441 C 1
+ATOM 5784 C C . PRO Cxp A 214 ? 37.204 39.389 17.35 1 32.54 ? 441 C 1
+ATOM 5785 O O . PRO Cxp A 214 ? 36.136 39.267 17.969 1 31.75 ? 441 C 1
+ATOM 5786 C CB . PRO Cxp A 214 ? 38.867 39.539 19.281 1 32.14 ? 441 C 1
+ATOM 5787 C CG . PRO Cxp A 214 ? 38.122 40.331 20.389 1 29.54 ? 441 C 1
+ATOM 5788 C CD . PRO Cxp A 214 ? 38.109 41.719 19.843 1 29.46 ? 441 C 1
+ATOM 5789 N N . GLY Cxp A 215 ? 37.422 38.883 16.135 1 33.49 ? 442 C 1
+ATOM 5790 C CA . GLY Cxp A 215 ? 36.471 38.019 15.454 1 34.21 ? 442 C 1
+ATOM 5791 C C . GLY Cxp A 215 ? 35.379 38.717 14.675 1 35.82 ? 442 C 1
+ATOM 5792 O O . GLY Cxp A 215 ? 34.484 38.035 14.095 1 36.93 ? 442 C 1
+ATOM 5793 N N . ILE Cxp A 216 ? 35.433 40.054 14.673 1 35.12 ? 443 C 1
+ATOM 5794 C CA . ILE Cxp A 216 ? 34.551 40.905 13.894 1 35 ? 443 C 1
+ATOM 5795 C C . ILE Cxp A 216 ? 35.123 41.264 12.543 1 36.69 ? 443 C 1
+ATOM 5796 O O . ILE Cxp A 216 ? 36.232 41.766 12.453 1 37.7 ? 443 C 1
+ATOM 5797 C CB . ILE Cxp A 216 ? 34.183 42.191 14.703 1 34.72 ? 443 C 1
+ATOM 5798 C CG1 . ILE Cxp A 216 ? 33.564 41.793 16.059 1 32.29 ? 443 C 1
+ATOM 5799 C CG2 . ILE Cxp A 216 ? 33.252 43.125 13.885 1 33.64 ? 443 C 1
+ATOM 5800 C CD1 . ILE Cxp A 216 ? 33.256 42.934 16.999 1 33.79 ? 443 C 1
+ATOM 5801 N N . ASP Cxp A 217 ? 34.357 41.045 11.483 1 39.63 ? 444 C 1
+ATOM 5802 C CA . ASP Cxp A 217 ? 34.766 41.421 10.107 1 39.34 ? 444 C 1
+ATOM 5803 C C . ASP Cxp A 217 ? 34.807 42.931 10.006 1 38.28 ? 444 C 1
+ATOM 5804 O O . ASP Cxp A 217 ? 33.9 43.636 10.487 1 37.16 ? 444 C 1
+ATOM 5805 C CB . ASP Cxp A 217 ? 33.924 40.652 8.999 1 41.7 ? 444 C 1
+ATOM 5806 C CG . ASP Cxp A 217 ? 33.788 41.393 7.609 1 44.7 ? 444 C 1
+ATOM 5807 O OD1 . ASP Cxp A 217 ? 32.593 41.667 7.258 1 54.82 ? 444 C 1
+ATOM 5808 O OD2 . ASP Cxp A 217 ? 34.778 41.681 6.84 1 49.31 ? 444 C 1
+ATOM 5809 N N . LEU Cxp A 218 ? 35.923 43.398 9.437 1 36.85 ? 445 C 1
+ATOM 5810 C CA . LEU Cxp A 218 ? 36.225 44.787 9.182 1 36.62 ? 445 C 1
+ATOM 5811 C C . LEU Cxp A 218 ? 35.127 45.529 8.415 1 37.16 ? 445 C 1
+ATOM 5812 O O . LEU Cxp A 218 ? 34.99 46.76 8.549 1 36.67 ? 445 C 1
+ATOM 5813 C CB . LEU Cxp A 218 ? 37.511 44.842 8.354 1 36.72 ? 445 C 1
+ATOM 5814 C CG . LEU Cxp A 218 ? 38.771 44.284 8.98 1 35.74 ? 445 C 1
+ATOM 5815 C CD1 . LEU Cxp A 218 ? 39.936 44.139 7.939 1 32.04 ? 445 C 1
+ATOM 5816 C CD2 . LEU Cxp A 218 ? 39.15 45.253 10.131 1 36.44 ? 445 C 1
+ATOM 5817 N N . SER Cxp A 219 ? 34.372 44.788 7.585 1 37.53 ? 446 C 1
+ATOM 5818 C CA . SER Cxp A 219 ? 33.321 45.382 6.749 1 38.18 ? 446 C 1
+ATOM 5819 C C . SER Cxp A 219 ? 32.203 45.826 7.668 1 37.57 ? 446 C 1
+ATOM 5820 O O . SER Cxp A 219 ? 31.438 46.741 7.34 1 37.15 ? 446 C 1
+ATOM 5821 C CB . SER Cxp A 219 ? 32.778 44.36 5.723 1 39.76 ? 446 C 1
+ATOM 5822 O OG . SER Cxp A 219 ? 31.901 43.385 6.332 1 40.59 ? 446 C 1
+ATOM 5823 N N . GLN Cxp A 220 ? 32.142 45.186 8.834 1 36.28 ? 447 C 1
+ATOM 5824 C CA . GLN Cxp A 220 ? 31.077 45.45 9.796 1 35.51 ? 447 C 1
+ATOM 5825 C C . GLN Cxp A 220 ? 31.403 46.535 10.796 1 35.36 ? 447 C 1
+ATOM 5826 O O . GLN Cxp A 220 ? 30.478 47.133 11.353 1 35.81 ? 447 C 1
+ATOM 5827 C CB . GLN Cxp A 220 ? 30.626 44.147 10.503 1 35.27 ? 447 C 1
+ATOM 5828 C CG . GLN Cxp A 220 ? 29.79 43.214 9.625 1 33.53 ? 447 C 1
+ATOM 5829 C CD . GLN Cxp A 220 ? 28.706 43.978 8.832 1 35.79 ? 447 C 1
+ATOM 5830 O OE1 . GLN Cxp A 220 ? 27.713 44.412 9.409 1 38.58 ? 447 C 1
+ATOM 5831 N NE2 . GLN Cxp A 220 ? 28.947 44.218 7.534 1 31.85 ? 447 C 1
+ATOM 5832 N N . VAL Cxp A 221 ? 32.705 46.827 10.979 1 35.03 ? 448 C 1
+ATOM 5833 C CA . VAL Cxp A 221 ? 33.183 47.796 12.004 1 33.7 ? 448 C 1
+ATOM 5834 C C . VAL Cxp A 221 ? 32.482 49.142 12.03 1 32.89 ? 448 C 1
+ATOM 5835 O O . VAL Cxp A 221 ? 31.942 49.483 13.042 1 32.06 ? 448 C 1
+ATOM 5836 C CB . VAL Cxp A 221 ? 34.753 47.912 12.115 1 34.72 ? 448 C 1
+ATOM 5837 C CG1 . VAL Cxp A 221 ? 35.163 49.036 13.098 1 32.82 ? 448 C 1
+ATOM 5838 C CG2 . VAL Cxp A 221 ? 35.346 46.591 12.56 1 32.06 ? 448 C 1
+ATOM 5839 N N . TYR Cxp A 222 ? 32.471 49.895 10.94 1 33.42 ? 449 C 1
+ATOM 5840 C CA . TYR Cxp A 222 ? 31.82 51.219 10.931 1 34.25 ? 449 C 1
+ATOM 5841 C C . TYR Cxp A 222 ? 30.298 51.179 11.241 1 35.19 ? 449 C 1
+ATOM 5842 O O . TYR Cxp A 222 ? 29.802 51.86 12.133 1 35.53 ? 449 C 1
+ATOM 5843 C CB . TYR Cxp A 222 ? 32.068 51.912 9.592 1 34.74 ? 449 C 1
+ATOM 5844 C CG . TYR Cxp A 222 ? 31.509 53.308 9.555 1 36.14 ? 449 C 1
+ATOM 5845 C CD1 . TYR Cxp A 222 ? 32.33 54.41 9.776 1 34.71 ? 449 C 1
+ATOM 5846 C CD2 . TYR Cxp A 222 ? 30.134 53.531 9.319 1 35.04 ? 449 C 1
+ATOM 5847 C CE1 . TYR Cxp A 222 ? 31.812 55.701 9.755 1 33.56 ? 449 C 1
+ATOM 5848 C CE2 . TYR Cxp A 222 ? 29.616 54.797 9.327 1 34.08 ? 449 C 1
+ATOM 5849 C CZ . TYR Cxp A 222 ? 30.448 55.879 9.551 1 35.83 ? 449 C 1
+ATOM 5850 O OH . TYR Cxp A 222 ? 29.907 57.157 9.562 1 38.23 ? 449 C 1
+ATOM 5851 N N . GLU Cxp A 223 ? 29.566 50.383 10.48 1 35.78 ? 450 C 1
+ATOM 5852 C CA . GLU Cxp A 223 ? 28.18 50.028 10.765 1 35.54 ? 450 C 1
+ATOM 5853 C C . GLU Cxp A 223 ? 27.894 49.856 12.275 1 34.41 ? 450 C 1
+ATOM 5854 O O . GLU Cxp A 223 ? 26.977 50.414 12.834 1 34.16 ? 450 C 1
+ATOM 5855 C CB . GLU Cxp A 223 ? 27.868 48.736 9.95 1 35.86 ? 450 C 1
+ATOM 5856 C CG . GLU Cxp A 223 ? 26.438 48.132 10.067 1 37.4 ? 450 C 1
+ATOM 5857 C CD . GLU Cxp A 223 ? 25.299 49.109 9.696 1 39.15 ? 450 C 1
+ATOM 5858 O OE1 . GLU Cxp A 223 ? 25.608 50.221 9.201 1 43.25 ? 450 C 1
+ATOM 5859 O OE2 . GLU Cxp A 223 ? 24.101 48.762 9.905 1 32.45 ? 450 C 1
+ATOM 5860 N N . LEU Cxp A 224 ? 28.666 49.013 12.92 1 34.46 ? 451 C 1
+ATOM 5861 C CA . LEU Cxp A 224 ? 28.483 48.71 14.352 1 33.38 ? 451 C 1
+ATOM 5862 C C . LEU Cxp A 224 ? 28.766 49.892 15.27 1 32.82 ? 451 C 1
+ATOM 5863 O O . LEU Cxp A 224 ? 28.048 50.132 16.231 1 32.97 ? 451 C 1
+ATOM 5864 C CB . LEU Cxp A 224 ? 29.388 47.539 14.729 1 33.3 ? 451 C 1
+ATOM 5865 C CG . LEU Cxp A 224 ? 29.012 46.184 14.172 1 31.31 ? 451 C 1
+ATOM 5866 C CD1 . LEU Cxp A 224 ? 30.167 45.206 14.383 1 30.09 ? 451 C 1
+ATOM 5867 C CD2 . LEU Cxp A 224 ? 27.872 45.675 14.923 1 31.19 ? 451 C 1
+ATOM 5868 N N . LEU Cxp A 225 ? 29.816 50.648 14.978 1 32.66 ? 452 C 1
+ATOM 5869 C CA . LEU Cxp A 225 ? 30.093 51.844 15.751 1 32.39 ? 452 C 1
+ATOM 5870 C C . LEU Cxp A 225 ? 28.96 52.871 15.624 1 32.85 ? 452 C 1
+ATOM 5871 O O . LEU Cxp A 225 ? 28.524 53.507 16.634 1 31.54 ? 452 C 1
+ATOM 5872 C CB . LEU Cxp A 225 ? 31.435 52.461 15.305 1 31.58 ? 452 C 1
+ATOM 5873 C CG . LEU Cxp A 225 ? 32.689 51.615 15.584 1 32.71 ? 452 C 1
+ATOM 5874 C CD1 . LEU Cxp A 225 ? 33.886 52.325 14.986 1 33.23 ? 452 C 1
+ATOM 5875 C CD2 . LEU Cxp A 225 ? 32.891 51.233 17.093 1 28.48 ? 452 C 1
+ATOM 5876 N N . GLU Cxp A 226 ? 28.516 53.073 14.372 1 33.12 ? 453 C 1
+ATOM 5877 C CA . GLU Cxp A 226 ? 27.395 53.949 14.111 1 34.5 ? 453 C 1
+ATOM 5878 C C . GLU Cxp A 226 ? 26.157 53.582 14.92 1 34.1 ? 453 C 1
+ATOM 5879 O O . GLU Cxp A 226 ? 25.417 54.469 15.332 1 35.58 ? 453 C 1
+ATOM 5880 C CB . GLU Cxp A 226 ? 27.07 54.033 12.636 1 35.69 ? 453 C 1
+ATOM 5881 C CG . GLU Cxp A 226 ? 26.445 55.421 12.266 1 41.41 ? 453 C 1
+ATOM 5882 C CD . GLU Cxp A 226 ? 26.2 55.547 10.784 1 49.23 ? 453 C 1
+ATOM 5883 O OE1 . GLU Cxp A 226 ? 25.55 54.607 10.278 1 50.5 ? 453 C 1
+ATOM 5884 O OE2 . GLU Cxp A 226 ? 26.65 56.552 10.125 1 53.93 ? 453 C 1
+ATOM 5885 N N . LYS Cxp A 227 ? 25.973 52.296 15.193 1 32.99 ? 454 C 1
+ATOM 5886 C CA . LYS Cxp A 227 ? 24.856 51.789 15.962 1 32.46 ? 454 C 1
+ATOM 5887 C C . LYS Cxp A 227 ? 25.212 51.63 17.417 1 32.88 ? 454 C 1
+ATOM 5888 O O . LYS Cxp A 227 ? 24.568 50.836 18.144 1 31.42 ? 454 C 1
+ATOM 5889 C CB . LYS Cxp A 227 ? 24.421 50.428 15.4 1 33.75 ? 454 C 1
+ATOM 5890 C CG . LYS Cxp A 227 ? 24.009 50.47 13.869 1 32.28 ? 454 C 1
+ATOM 5891 C CD . LYS Cxp A 227 ? 22.581 50.679 13.769 1 35.65 ? 454 C 1
+ATOM 5892 C CE . LYS Cxp A 227 ? 22.17 51.263 12.433 1 37.97 ? 454 C 1
+ATOM 5893 N NZ . LYS Cxp A 227 ? 22.37 50.383 11.313 1 35.79 ? 454 C 1
+ATOM 5894 N N . ASP Cxp A 228 ? 26.254 52.374 17.848 1 33.49 ? 455 C 1
+ATOM 5895 C CA . ASP Cxp A 228 ? 26.647 52.457 19.266 1 33.3 ? 455 C 1
+ATOM 5896 C C . ASP Cxp A 228 ? 27.334 51.195 19.832 1 32.3 ? 455 C 1
+ATOM 5897 O O . ASP Cxp A 228 ? 27.52 51.1 21.048 1 33.08 ? 455 C 1
+ATOM 5898 C CB . ASP Cxp A 228 ? 25.435 52.789 20.167 1 32.95 ? 455 C 1
+ATOM 5899 C CG . ASP Cxp A 228 ? 24.873 54.149 19.905 1 37.89 ? 455 C 1
+ATOM 5900 O OD1 . ASP Cxp A 228 ? 25.663 55.032 19.468 1 43.1 ? 455 C 1
+ATOM 5901 O OD2 . ASP Cxp A 228 ? 23.644 54.346 20.153 1 41.91 ? 455 C 1
+ATOM 5902 N N . TYR Cxp A 229 ? 27.627 50.212 19.005 1 30.18 ? 456 C 1
+ATOM 5903 C CA . TYR Cxp A 229 ? 28.438 49.117 19.481 1 29.34 ? 456 C 1
+ATOM 5904 C C . TYR Cxp A 229 ? 29.808 49.659 19.921 1 29.63 ? 456 C 1
+ATOM 5905 O O . TYR Cxp A 229 ? 30.394 50.492 19.271 1 28.45 ? 456 C 1
+ATOM 5906 C CB . TYR Cxp A 229 ? 28.578 47.994 18.431 1 28.8 ? 456 C 1
+ATOM 5907 C CG . TYR Cxp A 229 ? 29.321 46.798 18.944 1 26.4 ? 456 C 1
+ATOM 5908 C CD1 . TYR Cxp A 229 ? 28.692 45.837 19.677 1 27.37 ? 456 C 1
+ATOM 5909 C CD2 . TYR Cxp A 229 ? 30.692 46.633 18.678 1 26.11 ? 456 C 1
+ATOM 5910 C CE1 . TYR Cxp A 229 ? 29.456 44.711 20.201 1 26.44 ? 456 C 1
+ATOM 5911 C CE2 . TYR Cxp A 229 ? 31.406 45.587 19.174 1 22.34 ? 456 C 1
+ATOM 5912 C CZ . TYR Cxp A 229 ? 30.792 44.643 19.914 1 24.17 ? 456 C 1
+ATOM 5913 O OH . TYR Cxp A 229 ? 31.553 43.625 20.392 1 30.89 ? 456 C 1
+ATOM 5914 N N . ARG Cxp A 230 ? 30.278 49.168 21.063 1 30.84 ? 457 C 1
+ATOM 5915 C CA . ARG Cxp A 230 ? 31.623 49.43 21.581 1 31.4 ? 457 C 1
+ATOM 5916 C C . ARG Cxp A 230 ? 32.104 48.105 22.21 1 31.7 ? 457 C 1
+ATOM 5917 O O . ARG Cxp A 230 ? 31.302 47.3 22.698 1 31.23 ? 457 C 1
+ATOM 5918 C CB . ARG Cxp A 230 ? 31.594 50.542 22.66 1 31.01 ? 457 C 1
+ATOM 5919 C CG . ARG Cxp A 230 ? 31.165 51.942 22.165 1 28.27 ? 457 C 1
+ATOM 5920 C CD . ARG Cxp A 230 ? 32.077 52.455 21.053 1 26.02 ? 457 C 1
+ATOM 5921 N NE . ARG Cxp A 230 ? 31.782 53.819 20.65 1 30.97 ? 457 C 1
+ATOM 5922 C CZ . ARG Cxp A 230 ? 30.891 54.164 19.712 1 32.28 ? 457 C 1
+ATOM 5923 N NH1 . ARG Cxp A 230 ? 30.178 53.23 19.103 1 28.02 ? 457 C 1
+ATOM 5924 N NH2 . ARG Cxp A 230 ? 30.697 55.437 19.403 1 25.92 ? 457 C 1
+ATOM 5925 N N . MET Cxp A 231 ? 33.405 47.874 22.102 1 32.01 ? 458 C 1
+ATOM 5926 C CA . MET Cxp A 231 ? 34.108 46.798 22.791 1 31.5 ? 458 C 1
+ATOM 5927 C C . MET Cxp A 231 ? 33.798 46.856 24.258 1 31.41 ? 458 C 1
+ATOM 5928 O O . MET Cxp A 231 ? 33.761 47.925 24.867 1 33.4 ? 458 C 1
+ATOM 5929 C CB . MET Cxp A 231 ? 35.623 46.961 22.57 1 30.62 ? 458 C 1
+ATOM 5930 C CG . MET Cxp A 231 ? 36.113 46.281 21.348 1 30.03 ? 458 C 1
+ATOM 5931 S SD . MET Cxp A 231 ? 37.903 46.303 21.15 1 32.19 ? 458 C 1
+ATOM 5932 C CE . MET Cxp A 231 ? 38.29 47.992 20.789 1 31.38 ? 458 C 1
+ATOM 5933 N N . GLU Cxp A 232 ? 33.597 45.706 24.84 1 31.89 ? 459 C 1
+ATOM 5934 C CA . GLU Cxp A 232 ? 33.225 45.616 26.199 1 33.63 ? 459 C 1
+ATOM 5935 C C . GLU Cxp A 232 ? 34.479 45.651 27.061 1 34.47 ? 459 C 1
+ATOM 5936 O O . GLU Cxp A 232 ? 35.595 45.495 26.54 1 34.91 ? 459 C 1
+ATOM 5937 C CB . GLU Cxp A 232 ? 32.406 44.34 26.388 1 33.9 ? 459 C 1
+ATOM 5938 C CG . GLU Cxp A 232 ? 33.242 43.095 26.659 1 36.71 ? 459 C 1
+ATOM 5939 N N . ARG Cxp A 233 ? 34.291 45.889 28.361 1 35.44 ? 460 C 1
+ATOM 5940 C CA . ARG Cxp A 233 ? 35.374 45.967 29.353 1 37.02 ? 460 C 1
+ATOM 5941 C C . ARG Cxp A 233 ? 36.207 44.721 29.356 1 37.31 ? 460 C 1
+ATOM 5942 O O . ARG Cxp A 233 ? 35.665 43.64 29.619 1 38.57 ? 460 C 1
+ATOM 5943 C CB . ARG Cxp A 233 ? 34.797 46.139 30.764 1 36.8 ? 460 C 1
+ATOM 5944 C CG . ARG Cxp A 233 ? 35.783 46.809 31.83 1 40.18 ? 460 C 1
+ATOM 5945 C CD . ARG Cxp A 233 ? 35.113 47.127 33.205 1 39.39 ? 460 C 1
+ATOM 5946 N NE . ARG Cxp A 233 ? 34.63 45.897 33.825 1 50.96 ? 460 C 1
+ATOM 5947 C CZ . ARG Cxp A 233 ? 35.397 45.042 34.498 1 54.73 ? 460 C 1
+ATOM 5948 N NH1 . ARG Cxp A 233 ? 36.687 45.288 34.674 1 57.72 ? 460 C 1
+ATOM 5949 N NH2 . ARG Cxp A 233 ? 34.877 43.94 35.002 1 56.19 ? 460 C 1
+ATOM 5950 N N . PRO Cxp A 234 ? 37.533 44.826 29.082 1 38.32 ? 461 C 1
+ATOM 5951 C CA . PRO Cxp A 234 ? 38.309 43.547 29.222 1 38.55 ? 461 C 1
+ATOM 5952 C C . PRO Cxp A 234 ? 38.345 43.077 30.676 1 39.25 ? 461 C 1
+ATOM 5953 O O . PRO Cxp A 234 ? 38.231 43.902 31.602 1 37.41 ? 461 C 1
+ATOM 5954 C CB . PRO Cxp A 234 ? 39.723 43.935 28.784 1 38.22 ? 461 C 1
+ATOM 5955 C CG . PRO Cxp A 234 ? 39.543 45.195 27.947 1 37.14 ? 461 C 1
+ATOM 5956 C CD . PRO Cxp A 234 ? 38.409 45.935 28.652 1 37.24 ? 461 C 1
+ATOM 5957 N N . GLU Cxp A 235 ? 38.513 41.763 30.858 1 40.48 ? 462 C 1
+ATOM 5958 C CA . GLU Cxp A 235 ? 38.674 41.172 32.197 1 42.66 ? 462 C 1
+ATOM 5959 C C . GLU Cxp A 235 ? 39.827 41.766 32.965 1 39.85 ? 462 C 1
+ATOM 5960 O O . GLU Cxp A 235 ? 40.959 41.746 32.508 1 38.01 ? 462 C 1
+ATOM 5961 C CB . GLU Cxp A 235 ? 38.864 39.641 32.163 1 42.41 ? 462 C 1
+ATOM 5962 C CG . GLU Cxp A 235 ? 39.209 39.119 33.568 1 47.75 ? 462 C 1
+ATOM 5963 C CD . GLU Cxp A 235 ? 39.287 37.585 33.691 1 49.47 ? 462 C 1
+ATOM 5964 O OE1 . GLU Cxp A 235 ? 40.104 36.93 32.952 1 53.71 ? 462 C 1
+ATOM 5965 O OE2 . GLU Cxp A 235 ? 38.516 37.075 34.569 1 54.5 ? 462 C 1
+ATOM 5966 N N . GLY Cxp A 236 ? 39.492 42.242 34.155 1 39.81 ? 463 C 1
+ATOM 5967 C CA . GLY Cxp A 236 ? 40.408 42.885 35.092 1 39.09 ? 463 C 1
+ATOM 5968 C C . GLY Cxp A 236 ? 40.655 44.362 34.916 1 39.02 ? 463 C 1
+ATOM 5969 O O . GLY Cxp A 236 ? 41.436 44.926 35.683 1 39.81 ? 463 C 1
+ATOM 5970 N N . CYS Cxp A 237 ? 39.998 45 33.919 1 38.25 ? 464 C 1
+ATOM 5971 C CA . CYS Cxp A 237 ? 40.269 46.381 33.554 1 36.56 ? 464 C 1
+ATOM 5972 C C . CYS Cxp A 237 ? 39.56 47.241 34.572 1 38.16 ? 464 C 1
+ATOM 5973 O O . CYS Cxp A 237 ? 38.354 47.027 34.782 1 39.24 ? 464 C 1
+ATOM 5974 C CB . CYS Cxp A 237 ? 39.767 46.673 32.16 1 35.29 ? 464 C 1
+ATOM 5975 S SG . CYS Cxp A 237 ? 39.866 48.44 31.675 1 34.46 ? 464 C 1
+ATOM 5976 N N . PRO Cxp A 238 ? 40.288 48.167 35.27 1 37.89 ? 465 C 1
+ATOM 5977 C CA . PRO Cxp A 238 ? 39.58 49.017 36.212 1 37.66 ? 465 C 1
+ATOM 5978 C C . PRO Cxp A 238 ? 38.475 49.711 35.512 1 38.64 ? 465 C 1
+ATOM 5979 O O . PRO Cxp A 238 ? 38.602 50.005 34.329 1 40.34 ? 465 C 1
+ATOM 5980 C CB . PRO Cxp A 238 ? 40.629 50.047 36.652 1 36.65 ? 465 C 1
+ATOM 5981 C CG . PRO Cxp A 238 ? 41.902 49.346 36.487 1 38.85 ? 465 C 1
+ATOM 5982 C CD . PRO Cxp A 238 ? 41.741 48.427 35.286 1 38.24 ? 465 C 1
+ATOM 5983 N N . GLU Cxp A 239 ? 37.409 50.007 36.243 1 39.84 ? 466 C 1
+ATOM 5984 C CA . GLU Cxp A 239 ? 36.19 50.588 35.69 1 40.92 ? 466 C 1
+ATOM 5985 C C . GLU Cxp A 239 ? 36.464 52.005 35.27 1 39.7 ? 466 C 1
+ATOM 5986 O O . GLU Cxp A 239 ? 35.822 52.53 34.36 1 41.04 ? 466 C 1
+ATOM 5987 C CB . GLU Cxp A 239 ? 35.048 50.571 36.734 1 41.17 ? 466 C 1
+ATOM 5988 C CG . GLU Cxp A 239 ? 34.759 49.184 37.368 1 44.44 ? 466 C 1
+ATOM 5989 C CD . GLU Cxp A 239 ? 33.542 49.209 38.357 1 44.8 ? 466 C 1
+ATOM 5990 O OE1 . GLU Cxp A 239 ? 33.03 50.32 38.639 1 54.49 ? 466 C 1
+ATOM 5991 O OE2 . GLU Cxp A 239 ? 33.082 48.141 38.837 1 44.33 ? 466 C 1
+ATOM 5992 N N . LYS Cxp A 240 ? 37.436 52.638 35.909 1 38.68 ? 467 C 1
+ATOM 5993 C CA . LYS Cxp A 240 ? 37.682 54.027 35.584 1 37.48 ? 467 C 1
+ATOM 5994 C C . LYS Cxp A 240 ? 38.547 54.101 34.311 1 35.87 ? 467 C 1
+ATOM 5995 O O . LYS Cxp A 240 ? 38.399 54.979 33.523 1 37.1 ? 467 C 1
+ATOM 5996 C CB . LYS Cxp A 240 ? 38.242 54.804 36.8 1 37.43 ? 467 C 1
+ATOM 5997 N N . VAL Cxp A 241 ? 39.418 53.136 34.093 1 35.61 ? 468 C 1
+ATOM 5998 C CA . VAL Cxp A 241 ? 40.146 53.012 32.814 1 33.74 ? 468 C 1
+ATOM 5999 C C . VAL Cxp A 241 ? 39.187 52.724 31.64 1 34.17 ? 468 C 1
+ATOM 6000 O O . VAL Cxp A 241 ? 39.277 53.375 30.612 1 35.98 ? 468 C 1
+ATOM 6001 C CB . VAL Cxp A 241 ? 41.221 51.947 32.945 1 33.65 ? 468 C 1
+ATOM 6002 C CG1 . VAL Cxp A 241 ? 41.927 51.68 31.567 1 29.62 ? 468 C 1
+ATOM 6003 C CG2 . VAL Cxp A 241 ? 42.161 52.318 34.092 1 28.15 ? 468 C 1
+ATOM 6004 N N . TYR Cxp A 242 ? 38.24 51.806 31.816 1 33.43 ? 469 C 1
+ATOM 6005 C CA . TYR Cxp A 242 ? 37.163 51.601 30.846 1 34.52 ? 469 C 1
+ATOM 6006 C C . TYR Cxp A 242 ? 36.29 52.821 30.576 1 35.19 ? 469 C 1
+ATOM 6007 O O . TYR Cxp A 242 ? 35.942 53.115 29.414 1 36.36 ? 469 C 1
+ATOM 6008 C CB . TYR Cxp A 242 ? 36.262 50.445 31.258 1 33.62 ? 469 C 1
+ATOM 6009 C CG . TYR Cxp A 242 ? 35.313 50.058 30.153 1 35.32 ? 469 C 1
+ATOM 6010 C CD1 . TYR Cxp A 242 ? 35.801 49.566 28.922 1 35.64 ? 469 C 1
+ATOM 6011 C CD2 . TYR Cxp A 242 ? 33.918 50.157 30.322 1 32.58 ? 469 C 1
+ATOM 6012 C CE1 . TYR Cxp A 242 ? 34.932 49.192 27.9 1 33.02 ? 469 C 1
+ATOM 6013 C CE2 . TYR Cxp A 242 ? 33.044 49.776 29.281 1 33.42 ? 469 C 1
+ATOM 6014 C CZ . TYR Cxp A 242 ? 33.537 49.317 28.062 1 32.38 ? 469 C 1
+ATOM 6015 O OH . TYR Cxp A 242 ? 32.655 48.939 27.016 1 26.35 ? 469 C 1
+ATOM 6016 N N . GLU Cxp A 243 ? 35.927 53.522 31.644 1 34.87 ? 470 C 1
+ATOM 6017 C CA . GLU Cxp A 243 ? 35.189 54.758 31.519 1 34.9 ? 470 C 1
+ATOM 6018 C C . GLU Cxp A 243 ? 35.857 55.666 30.555 1 34.52 ? 470 C 1
+ATOM 6019 O O . GLU Cxp A 243 ? 35.215 56.219 29.693 1 35.21 ? 470 C 1
+ATOM 6020 C CB . GLU Cxp A 243 ? 35.062 55.453 32.886 1 35.66 ? 470 C 1
+ATOM 6021 N N . LEU Cxp A 244 ? 37.177 55.806 30.691 1 35.59 ? 471 C 1
+ATOM 6022 C CA . LEU Cxp A 244 ? 38.008 56.67 29.843 1 34.06 ? 471 C 1
+ATOM 6023 C C . LEU Cxp A 244 ? 38.096 56.181 28.438 1 32.62 ? 471 C 1
+ATOM 6024 O O . LEU Cxp A 244 ? 38.123 56.99 27.511 1 32.43 ? 471 C 1
+ATOM 6025 C CB . LEU Cxp A 244 ? 39.399 56.711 30.418 1 35.45 ? 471 C 1
+ATOM 6026 C CG . LEU Cxp A 244 ? 40.172 57.993 30.747 1 41.22 ? 471 C 1
+ATOM 6027 C CD1 . LEU Cxp A 244 ? 39.336 59.223 30.927 1 45.4 ? 471 C 1
+ATOM 6028 C CD2 . LEU Cxp A 244 ? 40.935 57.737 32.08 1 45.56 ? 471 C 1
+ATOM 6029 N N . MET Cxp A 245 ? 38.182 54.864 28.263 1 32.35 ? 472 C 1
+ATOM 6030 C CA . MET Cxp A 245 ? 38.211 54.244 26.908 1 32.73 ? 472 C 1
+ATOM 6031 C C . MET Cxp A 245 ? 36.994 54.684 26.157 1 32.85 ? 472 C 1
+ATOM 6032 O O . MET Cxp A 245 ? 37.083 55.091 24.988 1 32.39 ? 472 C 1
+ATOM 6033 C CB . MET Cxp A 245 ? 38.111 52.707 26.955 1 32.63 ? 472 C 1
+ATOM 6034 C CG . MET Cxp A 245 ? 39.345 51.968 27.12 1 28.78 ? 472 C 1
+ATOM 6035 S SD . MET Cxp A 245 ? 39.075 50.18 26.967 1 34.97 ? 472 C 1
+ATOM 6036 C CE . MET Cxp A 245 ? 40.194 49.61 28.275 1 29.93 ? 472 C 1
+ATOM 6037 N N . ARG Cxp A 246 ? 35.851 54.568 26.847 1 33.58 ? 473 C 1
+ATOM 6038 C CA . ARG Cxp A 246 ? 34.516 54.928 26.303 1 33.8 ? 473 C 1
+ATOM 6039 C C . ARG Cxp A 246 ? 34.42 56.375 25.966 1 33.03 ? 473 C 1
+ATOM 6040 O O . ARG Cxp A 246 ? 33.857 56.728 24.949 1 35.3 ? 473 C 1
+ATOM 6041 C CB . ARG Cxp A 246 ? 33.428 54.604 27.314 1 34.8 ? 473 C 1
+ATOM 6042 C CG . ARG Cxp A 246 ? 33.227 53.105 27.503 1 35.57 ? 473 C 1
+ATOM 6043 C CD . ARG Cxp A 246 ? 32.72 52.585 26.161 1 44.88 ? 473 C 1
+ATOM 6044 N NE . ARG Cxp A 246 ? 31.783 51.488 26.363 1 50.6 ? 473 C 1
+ATOM 6045 C CZ . ARG Cxp A 246 ? 30.46 51.606 26.387 1 48.97 ? 473 C 1
+ATOM 6046 N NH1 . ARG Cxp A 246 ? 29.87 52.767 26.185 1 50.2 ? 473 C 1
+ATOM 6047 N NH2 . ARG Cxp A 246 ? 29.741 50.543 26.621 1 47.06 ? 473 C 1
+ATOM 6048 N N . ALA Cxp A 247 ? 34.959 57.23 26.814 1 31.35 ? 474 C 1
+ATOM 6049 C CA . ALA Cxp A 247 ? 34.99 58.65 26.519 1 30.25 ? 474 C 1
+ATOM 6050 C C . ALA Cxp A 247 ? 35.769 58.859 25.225 1 30.21 ? 474 C 1
+ATOM 6051 O O . ALA Cxp A 247 ? 35.387 59.677 24.385 1 31.77 ? 474 C 1
+ATOM 6052 C CB . ALA Cxp A 247 ? 35.62 59.405 27.677 1 29.86 ? 474 C 1
+ATOM 6053 N N . CYS Cxp A 248 ? 36.845 58.095 25.028 1 28.6 ? 475 C 1
+ATOM 6054 C CA . CYS Cxp A 248 ? 37.646 58.227 23.831 1 27.61 ? 475 C 1
+ATOM 6055 C C . CYS Cxp A 248 ? 36.895 57.799 22.589 1 27.92 ? 475 C 1
+ATOM 6056 O O . CYS Cxp A 248 ? 37.207 58.241 21.513 1 27.83 ? 475 C 1
+ATOM 6057 C CB . CYS Cxp A 248 ? 38.941 57.396 23.979 1 28.33 ? 475 C 1
+ATOM 6058 S SG . CYS Cxp A 248 ? 40.093 58.122 25.156 1 26.27 ? 475 C 1
+ATOM 6059 N N . TRP Cxp A 249 ? 35.915 56.923 22.747 1 28.91 ? 476 C 1
+ATOM 6060 C CA . TRP Cxp A 249 ? 35.123 56.39 21.633 1 30.53 ? 476 C 1
+ATOM 6061 C C . TRP Cxp A 249 ? 33.715 57.072 21.511 1 32.7 ? 476 C 1
+ATOM 6062 O O . TRP Cxp A 249 ? 32.766 56.467 20.988 1 32.16 ? 476 C 1
+ATOM 6063 C CB . TRP Cxp A 249 ? 34.935 54.88 21.786 1 28.12 ? 476 C 1
+ATOM 6064 C CG . TRP Cxp A 249 ? 36.176 54.053 21.896 1 28.64 ? 476 C 1
+ATOM 6065 C CD1 . TRP Cxp A 249 ? 37.373 54.307 21.34 1 27.77 ? 476 C 1
+ATOM 6066 C CD2 . TRP Cxp A 249 ? 36.318 52.797 22.599 1 32.19 ? 476 C 1
+ATOM 6067 N NE1 . TRP Cxp A 249 ? 38.259 53.319 21.64 1 29.56 ? 476 C 1
+ATOM 6068 C CE2 . TRP Cxp A 249 ? 37.638 52.37 22.408 1 31.85 ? 476 C 1
+ATOM 6069 C CE3 . TRP Cxp A 249 ? 35.439 51.982 23.365 1 30.18 ? 476 C 1
+ATOM 6070 C CZ2 . TRP Cxp A 249 ? 38.123 51.15 22.938 1 30.84 ? 476 C 1
+ATOM 6071 C CZ3 . TRP Cxp A 249 ? 35.925 50.79 23.904 1 28.37 ? 476 C 1
+ATOM 6072 C CH2 . TRP Cxp A 249 ? 37.25 50.382 23.682 1 29.3 ? 476 C 1
+ATOM 6073 N N . GLN Cxp A 250 ? 33.578 58.306 22.016 1 34.34 ? 477 C 1
+ATOM 6074 C CA . GLN Cxp A 250 ? 32.379 59.113 21.742 1 35.19 ? 477 C 1
+ATOM 6075 C C . GLN Cxp A 250 ? 32.267 59.313 20.253 1 35.79 ? 477 C 1
+ATOM 6076 O O . GLN Cxp A 250 ? 33.287 59.614 19.583 1 36.96 ? 477 C 1
+ATOM 6077 C CB . GLN Cxp A 250 ? 32.446 60.499 22.399 1 35.45 ? 477 C 1
+ATOM 6078 C CG . GLN Cxp A 250 ? 32.204 60.543 23.904 1 36.31 ? 477 C 1
+ATOM 6079 C CD . GLN Cxp A 250 ? 30.937 59.813 24.31 1 41.54 ? 477 C 1
+ATOM 6080 O OE1 . GLN Cxp A 250 ? 29.834 60.326 24.154 1 45.06 ? 477 C 1
+ATOM 6081 N NE2 . GLN Cxp A 250 ? 31.091 58.611 24.841 1 42.3 ? 477 C 1
+ATOM 6082 N N . TRP Cxp A 251 ? 31.055 59.15 19.729 1 35.31 ? 478 C 1
+ATOM 6083 C CA . TRP Cxp A 251 ? 30.842 59.327 18.303 1 36.22 ? 478 C 1
+ATOM 6084 C C . TRP Cxp A 251 ? 31.278 60.671 17.72 1 36.33 ? 478 C 1
+ATOM 6085 O O . TRP Cxp A 251 ? 31.838 60.725 16.61 1 37.17 ? 478 C 1
+ATOM 6086 C CB . TRP Cxp A 251 ? 29.388 59.027 17.928 1 36.84 ? 478 C 1
+ATOM 6087 C CG . TRP Cxp A 251 ? 29.17 59.071 16.449 1 35.83 ? 478 C 1
+ATOM 6088 C CD1 . TRP Cxp A 251 ? 28.689 60.127 15.728 1 37.51 ? 478 C 1
+ATOM 6089 C CD2 . TRP Cxp A 251 ? 29.435 58.017 15.504 1 36.83 ? 478 C 1
+ATOM 6090 N NE1 . TRP Cxp A 251 ? 28.662 59.804 14.394 1 40.45 ? 478 C 1
+ATOM 6091 C CE2 . TRP Cxp A 251 ? 29.097 58.506 14.232 1 37.42 ? 478 C 1
+ATOM 6092 C CE3 . TRP Cxp A 251 ? 29.949 56.713 15.612 1 38.15 ? 478 C 1
+ATOM 6093 C CZ2 . TRP Cxp A 251 ? 29.235 57.738 13.068 1 37.81 ? 478 C 1
+ATOM 6094 C CZ3 . TRP Cxp A 251 ? 30.097 55.942 14.433 1 38.75 ? 478 C 1
+ATOM 6095 C CH2 . TRP Cxp A 251 ? 29.729 56.456 13.19 1 36.79 ? 478 C 1
+ATOM 6096 N N . ASN Cxp A 252 ? 30.975 61.754 18.422 1 37 ? 479 C 1
+ATOM 6097 C CA . ASN Cxp A 252 ? 31.35 63.118 17.975 1 38.55 ? 479 C 1
+ATOM 6098 C C . ASN Cxp A 252 ? 32.759 63.463 18.555 1 37.56 ? 479 C 1
+ATOM 6099 O O . ASN Cxp A 252 ? 32.973 63.367 19.785 1 36.07 ? 479 C 1
+ATOM 6100 C CB . ASN Cxp A 252 ? 30.243 64.137 18.392 1 39.43 ? 479 C 1
+ATOM 6101 C CG . ASN Cxp A 252 ? 30.44 65.556 17.813 1 43.16 ? 479 C 1
+ATOM 6102 O OD1 . ASN Cxp A 252 ? 29.697 66.476 18.171 1 49.98 ? 479 C 1
+ATOM 6103 N ND2 . ASN Cxp A 252 ? 31.388 65.735 16.918 1 46.15 ? 479 C 1
+ATOM 6104 N N . PRO Cxp A 253 ? 33.714 63.797 17.66 1 37.76 ? 480 C 1
+ATOM 6105 C CA . PRO Cxp A 253 ? 35.092 64.069 18.047 1 38.65 ? 480 C 1
+ATOM 6106 C C . PRO Cxp A 253 ? 35.15 65.134 19.106 1 39.72 ? 480 C 1
+ATOM 6107 O O . PRO Cxp A 253 ? 35.946 65.041 20.034 1 40.88 ? 480 C 1
+ATOM 6108 C CB . PRO Cxp A 253 ? 35.759 64.57 16.756 1 39.11 ? 480 C 1
+ATOM 6109 C CG . PRO Cxp A 253 ? 34.616 64.79 15.74 1 38.12 ? 480 C 1
+ATOM 6110 C CD . PRO Cxp A 253 ? 33.519 63.884 16.193 1 37.7 ? 480 C 1
+ATOM 6111 N N . SER Cxp A 254 ? 34.285 66.123 19.013 1 40.05 ? 481 C 1
+ATOM 6112 C CA . SER Cxp A 254 ? 34.404 67.258 19.887 1 39.78 ? 481 C 1
+ATOM 6113 C C . SER Cxp A 254 ? 33.974 66.906 21.327 1 39.42 ? 481 C 1
+ATOM 6114 O O . SER Cxp A 254 ? 34.35 67.595 22.269 1 39.63 ? 481 C 1
+ATOM 6115 C CB . SER Cxp A 254 ? 33.653 68.448 19.284 1 39.98 ? 481 C 1
+ATOM 6116 O OG . SER Cxp A 254 ? 32.31 68.361 19.67 1 42.03 ? 481 C 1
+ATOM 6117 N N . ASP Cxp A 255 ? 33.257 65.794 21.506 1 39.61 ? 482 C 1
+ATOM 6118 C CA . ASP Cxp A 255 ? 32.908 65.25 22.844 1 39.47 ? 482 C 1
+ATOM 6119 C C . ASP Cxp A 255 ? 33.965 64.352 23.509 1 39.48 ? 482 C 1
+ATOM 6120 O O . ASP Cxp A 255 ? 33.749 63.848 24.615 1 39.1 ? 482 C 1
+ATOM 6121 C CB . ASP Cxp A 255 ? 31.618 64.406 22.746 1 41.18 ? 482 C 1
+ATOM 6122 C CG . ASP Cxp A 255 ? 30.337 65.25 22.567 1 44.17 ? 482 C 1
+ATOM 6123 O OD1 . ASP Cxp A 255 ? 30.325 66.479 22.9 1 49.31 ? 482 C 1
+ATOM 6124 O OD2 . ASP Cxp A 255 ? 29.344 64.669 22.087 1 45.83 ? 482 C 1
+ATOM 6125 N N . ARG Cxp A 256 ? 35.075 64.083 22.812 1 38.7 ? 483 C 1
+ATOM 6126 C CA . ARG Cxp A 256 ? 36.082 63.164 23.309 1 37.68 ? 483 C 1
+ATOM 6127 C C . ARG Cxp A 256 ? 36.944 64.005 24.226 1 38.08 ? 483 C 1
+ATOM 6128 O O . ARG Cxp A 256 ? 37.224 65.163 23.883 1 39.04 ? 483 C 1
+ATOM 6129 C CB . ARG Cxp A 256 ? 36.916 62.578 22.137 1 37.09 ? 483 C 1
+ATOM 6130 C CG . ARG Cxp A 256 ? 36.117 61.708 21.214 1 31.52 ? 483 C 1
+ATOM 6131 C CD . ARG Cxp A 256 ? 36.853 61.257 19.998 1 32.26 ? 483 C 1
+ATOM 6132 N NE . ARG Cxp A 256 ? 35.883 60.716 19.026 1 34.49 ? 483 C 1
+ATOM 6133 C CZ . ARG Cxp A 256 ? 36.022 60.714 17.7 1 34.13 ? 483 C 1
+ATOM 6134 N NH1 . ARG Cxp A 256 ? 37.091 61.263 17.128 1 30.1 ? 483 C 1
+ATOM 6135 N NH2 . ARG Cxp A 256 ? 35.04 60.223 16.941 1 33.29 ? 483 C 1
+ATOM 6136 N N . PRO Cxp A 257 ? 37.438 63.428 25.35 1 38.07 ? 484 C 1
+ATOM 6137 C CA . PRO Cxp A 257 ? 38.325 64.267 26.18 1 37.72 ? 484 C 1
+ATOM 6138 C C . PRO Cxp A 257 ? 39.585 64.636 25.394 1 37.37 ? 484 C 1
+ATOM 6139 O O . PRO Cxp A 257 ? 39.859 64.074 24.323 1 38.32 ? 484 C 1
+ATOM 6140 C CB . PRO Cxp A 257 ? 38.716 63.381 27.367 1 38.55 ? 484 C 1
+ATOM 6141 C CG . PRO Cxp A 257 ? 38.233 61.93 26.991 1 39.01 ? 484 C 1
+ATOM 6142 C CD . PRO Cxp A 257 ? 37.307 62.029 25.814 1 37.41 ? 484 C 1
+ATOM 6143 N N . SER Cxp A 258 ? 40.313 65.618 25.904 1 36.23 ? 485 C 1
+ATOM 6144 C CA . SER Cxp A 258 ? 41.555 66.046 25.342 1 34.23 ? 485 C 1
+ATOM 6145 C C . SER Cxp A 258 ? 42.588 65.129 25.967 1 32.92 ? 485 C 1
+ATOM 6146 O O . SER Cxp A 258 ? 42.374 64.528 27.032 1 33.4 ? 485 C 1
+ATOM 6147 C CB . SER Cxp A 258 ? 41.797 67.509 25.768 1 34.18 ? 485 C 1
+ATOM 6148 O OG . SER Cxp A 258 ? 42.13 67.587 27.175 1 36.75 ? 485 C 1
+ATOM 6149 N N . PHE Cxp A 259 ? 43.736 65.032 25.357 1 32.11 ? 486 C 1
+ATOM 6150 C CA . PHE Cxp A 259 ? 44.852 64.324 26.015 1 31.85 ? 486 C 1
+ATOM 6151 C C . PHE Cxp A 259 ? 45.308 64.936 27.327 1 31.64 ? 486 C 1
+ATOM 6152 O O . PHE Cxp A 259 ? 45.628 64.22 28.264 1 31.81 ? 486 C 1
+ATOM 6153 C CB . PHE Cxp A 259 ? 46.014 64.196 25.026 1 31.93 ? 486 C 1
+ATOM 6154 C CG . PHE Cxp A 259 ? 45.806 63.103 23.994 1 29.9 ? 486 C 1
+ATOM 6155 C CD1 . PHE Cxp A 259 ? 45.621 61.769 24.398 1 30.1 ? 486 C 1
+ATOM 6156 C CD2 . PHE Cxp A 259 ? 45.829 63.389 22.648 1 29.91 ? 486 C 1
+ATOM 6157 C CE1 . PHE Cxp A 259 ? 45.416 60.779 23.459 1 28.89 ? 486 C 1
+ATOM 6158 C CE2 . PHE Cxp A 259 ? 45.663 62.363 21.684 1 26.86 ? 486 C 1
+ATOM 6159 C CZ . PHE Cxp A 259 ? 45.485 61.071 22.107 1 27.49 ? 486 C 1
+ATOM 6160 N N . ALA Cxp A 260 ? 45.323 66.269 27.414 1 33.29 ? 487 C 1
+ATOM 6161 C CA . ALA Cxp A 260 ? 45.462 66.963 28.742 1 34.15 ? 487 C 1
+ATOM 6162 C C . ALA Cxp A 260 ? 44.564 66.373 29.851 1 34.33 ? 487 C 1
+ATOM 6163 O O . ALA Cxp A 260 ? 45.052 65.991 30.908 1 33.53 ? 487 C 1
+ATOM 6164 C CB . ALA Cxp A 260 ? 45.208 68.46 28.596 1 34.64 ? 487 C 1
+ATOM 6165 N N . GLU Cxp A 261 ? 43.254 66.261 29.586 1 35.56 ? 488 C 1
+ATOM 6166 C CA . GLU Cxp A 261 ? 42.311 65.678 30.57 1 36.85 ? 488 C 1
+ATOM 6167 C C . GLU Cxp A 261 ? 42.621 64.218 30.82 1 36.92 ? 488 C 1
+ATOM 6168 O O . GLU Cxp A 261 ? 42.647 63.756 32.011 1 39.26 ? 488 C 1
+ATOM 6169 C CB . GLU Cxp A 261 ? 40.887 65.803 30.089 1 36.32 ? 488 C 1
+ATOM 6170 C CG . GLU Cxp A 261 ? 40.434 67.222 29.828 1 39.09 ? 488 C 1
+ATOM 6171 C CD . GLU Cxp A 261 ? 39.133 67.335 29.002 1 41.95 ? 488 C 1
+ATOM 6172 O OE1 . GLU Cxp A 261 ? 38.403 66.344 28.792 1 48.08 ? 488 C 1
+ATOM 6173 O OE2 . GLU Cxp A 261 ? 38.838 68.461 28.548 1 50.67 ? 488 C 1
+ATOM 6174 N N . ILE Cxp A 262 ? 42.906 63.487 29.728 1 35.62 ? 489 C 1
+ATOM 6175 C CA . ILE Cxp A 262 ? 43.217 62.074 29.836 1 33.93 ? 489 C 1
+ATOM 6176 C C . ILE Cxp A 262 ? 44.44 61.866 30.726 1 34.01 ? 489 C 1
+ATOM 6177 O O . ILE Cxp A 262 ? 44.42 61.034 31.65 1 32.37 ? 489 C 1
+ATOM 6178 C CB . ILE Cxp A 262 ? 43.399 61.406 28.447 1 34.94 ? 489 C 1
+ATOM 6179 C CG1 . ILE Cxp A 262 ? 42.062 61.378 27.661 1 32.98 ? 489 C 1
+ATOM 6180 C CG2 . ILE Cxp A 262 ? 43.991 59.983 28.609 1 33.32 ? 489 C 1
+ATOM 6181 C CD1 . ILE Cxp A 262 ? 42.211 61.213 26.077 1 30.58 ? 489 C 1
+ATOM 6182 N N . HIS Cxp A 263 ? 45.511 62.604 30.443 1 35.02 ? 490 C 1
+ATOM 6183 C CA . HIS Cxp A 263 ? 46.743 62.462 31.254 1 37.24 ? 490 C 1
+ATOM 6184 C C . HIS Cxp A 263 ? 46.477 62.796 32.721 1 38.8 ? 490 C 1
+ATOM 6185 O O . HIS Cxp A 263 ? 46.945 62.055 33.615 1 38.4 ? 490 C 1
+ATOM 6186 C CB . HIS Cxp A 263 ? 47.89 63.29 30.685 1 37.3 ? 490 C 1
+ATOM 6187 C CG . HIS Cxp A 263 ? 49.129 63.269 31.522 1 39.13 ? 490 C 1
+ATOM 6188 N ND1 . HIS Cxp A 263 ? 49.866 62.125 31.734 1 41.95 ? 490 C 1
+ATOM 6189 C CD2 . HIS Cxp A 263 ? 49.773 64.25 32.192 1 42.33 ? 490 C 1
+ATOM 6190 C CE1 . HIS Cxp A 263 ? 50.909 62.392 32.5 1 40.66 ? 490 C 1
+ATOM 6191 N NE2 . HIS Cxp A 263 ? 50.876 63.676 32.798 1 44.94 ? 490 C 1
+ATOM 6192 N N . GLN Cxp A 264 ? 45.733 63.899 32.964 1 40.41 ? 491 C 1
+ATOM 6193 C CA . GLN Cxp A 264 ? 45.324 64.263 34.344 1 42.46 ? 491 C 1
+ATOM 6194 C C . GLN Cxp A 264 ? 44.559 63.073 34.977 1 43.14 ? 491 C 1
+ATOM 6195 O O . GLN Cxp A 264 ? 44.947 62.572 36.039 1 44.03 ? 491 C 1
+ATOM 6196 C CB . GLN Cxp A 264 ? 44.476 65.574 34.404 1 42.81 ? 491 C 1
+ATOM 6197 N N . ALA Cxp A 265 ? 43.501 62.599 34.313 1 43.16 ? 492 C 1
+ATOM 6198 C CA . ALA Cxp A 265 ? 42.782 61.448 34.836 1 43.69 ? 492 C 1
+ATOM 6199 C C . ALA Cxp A 265 ? 43.758 60.304 35.194 1 44.59 ? 492 C 1
+ATOM 6200 O O . ALA Cxp A 265 ? 43.717 59.784 36.309 1 44.85 ? 492 C 1
+ATOM 6201 C CB . ALA Cxp A 265 ? 41.679 61 33.87 1 43.09 ? 492 C 1
+ATOM 6202 N N . PHE Cxp A 266 ? 44.668 59.942 34.282 1 45.57 ? 493 C 1
+ATOM 6203 C CA . PHE Cxp A 266 ? 45.656 58.879 34.59 1 45.75 ? 493 C 1
+ATOM 6204 C C . PHE Cxp A 266 ? 46.593 59.185 35.736 1 47.63 ? 493 C 1
+ATOM 6205 O O . PHE Cxp A 266 ? 46.941 58.263 36.47 1 46.98 ? 493 C 1
+ATOM 6206 C CB . PHE Cxp A 266 ? 46.458 58.44 33.359 1 43.83 ? 493 C 1
+ATOM 6207 C CG . PHE Cxp A 266 ? 45.723 57.477 32.504 1 42.25 ? 493 C 1
+ATOM 6208 C CD1 . PHE Cxp A 266 ? 45.432 56.22 32.964 1 38.09 ? 493 C 1
+ATOM 6209 C CD2 . PHE Cxp A 266 ? 45.252 57.854 31.254 1 41.46 ? 493 C 1
+ATOM 6210 C CE1 . PHE Cxp A 266 ? 44.724 55.322 32.19 1 39.48 ? 493 C 1
+ATOM 6211 C CE2 . PHE Cxp A 266 ? 44.536 56.968 30.477 1 40.79 ? 493 C 1
+ATOM 6212 C CZ . PHE Cxp A 266 ? 44.262 55.693 30.95 1 39.92 ? 493 C 1
+ATOM 6213 N N . GLU Cxp A 267 ? 47.023 60.451 35.861 1 50.56 ? 494 C 1
+ATOM 6214 C CA . GLU Cxp A 267 ? 47.913 60.888 36.953 1 53.92 ? 494 C 1
+ATOM 6215 C C . GLU Cxp A 267 ? 47.253 60.868 38.336 1 55.8 ? 494 C 1
+ATOM 6216 O O . GLU Cxp A 267 ? 47.844 60.346 39.266 1 56.08 ? 494 C 1
+ATOM 6217 C CB . GLU Cxp A 267 ? 48.559 62.252 36.684 1 54.07 ? 494 C 1
+ATOM 6218 C CG . GLU Cxp A 267 ? 49.693 62.172 35.682 1 57.4 ? 494 C 1
+ATOM 6219 C CD . GLU Cxp A 267 ? 51.002 62.902 36.116 1 61.9 ? 494 C 1
+ATOM 6220 O OE1 . GLU Cxp A 267 ? 50.947 64.158 36.228 1 60.53 ? 494 C 1
+ATOM 6221 O OE2 . GLU Cxp A 267 ? 52.076 62.217 36.301 1 60.46 ? 494 C 1
+ATOM 6222 N N . THR Cxp A 268 ? 46.04 61.417 38.463 1 57.98 ? 495 C 1
+ATOM 6223 C CA . THR Cxp A 268 ? 45.25 61.225 39.673 1 59.99 ? 495 C 1
+ATOM 6224 C C . THR Cxp A 268 ? 45.189 59.738 40.011 1 62.28 ? 495 C 1
+ATOM 6225 O O . THR Cxp A 268 ? 45.548 59.332 41.125 1 63.64 ? 495 C 1
+ATOM 6226 C CB . THR Cxp A 268 ? 43.816 61.754 39.526 1 60.01 ? 495 C 1
+ATOM 6227 O OG1 . THR Cxp A 268 ? 43.843 63.124 39.129 1 58.31 ? 495 C 1
+ATOM 6228 C CG2 . THR Cxp A 268 ? 43.072 61.622 40.834 1 59.49 ? 495 C 1
+ATOM 6229 N N . MET Cxp A 269 ? 44.741 58.938 39.041 1 64.09 ? 496 C 1
+ATOM 6230 C CA . MET Cxp A 269 ? 44.626 57.484 39.162 1 65.52 ? 496 C 1
+ATOM 6231 C C . MET Cxp A 269 ? 45.921 56.797 39.591 1 68.03 ? 496 C 1
+ATOM 6232 O O . MET Cxp A 269 ? 45.89 55.872 40.431 1 68.29 ? 496 C 1
+ATOM 6233 C CB . MET Cxp A 269 ? 44.226 56.907 37.813 1 65.24 ? 496 C 1
+ATOM 6234 C CG . MET Cxp A 269 ? 42.83 56.435 37.698 1 64.96 ? 496 C 1
+ATOM 6235 S SD . MET Cxp A 269 ? 42.537 55.817 36.044 1 63.04 ? 496 C 1
+ATOM 6236 C CE . MET Cxp A 269 ? 41.66 57.206 35.37 1 65.11 ? 496 C 1
+ATOM 6237 N N . PHE Cxp A 270 ? 47.042 57.239 38.994 1 70.47 ? 497 C 1
+ATOM 6238 C CA . PHE Cxp A 270 ? 48.364 56.565 39.113 1 72.43 ? 497 C 1
+ATOM 6239 C C . PHE Cxp A 270 ? 49.132 56.906 40.409 1 73.58 ? 497 C 1
+ATOM 6240 O O . PHE Cxp A 270 ? 50.206 56.353 40.67 1 73.55 ? 497 C 1
+ATOM 6241 C CB . PHE Cxp A 270 ? 49.232 56.704 37.805 1 72.45 ? 497 C 1
+ATOM 6242 C CG . PHE Cxp A 270 ? 50.594 56.015 37.877 1 71.61 ? 497 C 1
+ATOM 6243 C CD1 . PHE Cxp A 270 ? 50.697 54.64 38.131 1 72.04 ? 497 C 1
+ATOM 6244 C CD2 . PHE Cxp A 270 ? 51.777 56.759 37.716 1 73.17 ? 497 C 1
+ATOM 6245 C CE1 . PHE Cxp A 270 ? 51.96 54.015 38.23 1 72.77 ? 497 C 1
+ATOM 6246 C CE2 . PHE Cxp A 270 ? 53.034 56.148 37.807 1 72.45 ? 497 C 1
+ATOM 6247 C CZ . PHE Cxp A 270 ? 53.124 54.77 38.071 1 72.51 ? 497 C 1
+ATOM 6248 N N . GLN Cxp A 271 ? 48.555 57.788 41.222 1 75.38 ? 498 C 1
+ATOM 6249 C CA . GLN Cxp A 271 ? 48.982 57.934 42.614 1 77.35 ? 498 C 1
+ATOM 6250 C C . GLN Cxp A 271 ? 48.163 56.975 43.483 1 77.53 ? 498 C 1
+ATOM 6251 O O . GLN Cxp A 271 ? 46.933 56.885 43.353 1 77.88 ? 498 C 1
+ATOM 6252 C CB . GLN Cxp A 271 ? 48.852 59.398 43.118 1 78.23 ? 498 C 1
+ATOM 6253 C CG . GLN Cxp A 271 ? 49.519 60.506 42.238 1 81.62 ? 498 C 1
+ATOM 6254 C CD . GLN Cxp A 271 ? 50.995 60.224 41.839 1 87.17 ? 498 C 1
+ATOM 6255 O OE1 . GLN Cxp A 271 ? 51.453 59.057 41.793 1 89.09 ? 498 C 1
+ATOM 6256 N NE2 . GLN Cxp A 271 ? 51.736 61.309 41.537 1 88.34 ? 498 C 1
+ATOM 6257 N N . ASP Dxp A 6 ? 71.292 -2.503 49.597 1 81.66 ? 233 D 1
+ATOM 6258 C CA . ASP Dxp A 6 ? 70.09 -1.748 49.108 1 82.09 ? 233 D 1
+ATOM 6259 C C . ASP Dxp A 6 ? 70.427 -0.767 47.963 1 81.92 ? 233 D 1
+ATOM 6260 O O . ASP Dxp A 6 ? 71.365 0.033 48.079 1 81.83 ? 233 D 1
+ATOM 6261 C CB . ASP Dxp A 6 ? 69.424 -0.997 50.268 1 81.94 ? 233 D 1
+ATOM 6262 C CG . ASP Dxp A 6 ? 67.991 -0.58 49.961 1 82.07 ? 233 D 1
+ATOM 6263 O OD1 . ASP Dxp A 6 ? 67.599 -0.501 48.774 1 81.76 ? 233 D 1
+ATOM 6264 O OD2 . ASP Dxp A 6 ? 67.25 -0.318 50.925 1 81.87 ? 233 D 1
+ATOM 6265 N N . LYS Dxp A 7 ? 69.656 -0.821 46.869 1 81.73 ? 234 D 1
+ATOM 6266 C CA . LYS Dxp A 7 ? 69.904 0.074 45.708 1 81.39 ? 234 D 1
+ATOM 6267 C C . LYS Dxp A 7 ? 69.642 1.596 45.945 1 80.2 ? 234 D 1
+ATOM 6268 O O . LYS Dxp A 7 ? 70.326 2.453 45.367 1 79.92 ? 234 D 1
+ATOM 6269 C CB . LYS Dxp A 7 ? 69.192 -0.429 44.432 1 81.86 ? 234 D 1
+ATOM 6270 C CG . LYS Dxp A 7 ? 67.663 -0.426 44.462 1 83.25 ? 234 D 1
+ATOM 6271 C CD . LYS Dxp A 7 ? 67.104 -0.13 43.052 1 85.68 ? 234 D 1
+ATOM 6272 C CE . LYS Dxp A 7 ? 65.733 -0.785 42.83 1 86.82 ? 234 D 1
+ATOM 6273 N NZ . LYS Dxp A 7 ? 65.253 -0.614 41.426 1 85.79 ? 234 D 1
+ATOM 6274 N N . TRP Dxp A 8 ? 68.682 1.916 46.81 1 78.4 ? 235 D 1
+ATOM 6275 C CA . TRP Dxp A 8 ? 68.286 3.302 47.041 1 76.82 ? 235 D 1
+ATOM 6276 C C . TRP Dxp A 8 ? 69.258 4.084 47.928 1 76.92 ? 235 D 1
+ATOM 6277 O O . TRP Dxp A 8 ? 69.557 5.241 47.636 1 77.01 ? 235 D 1
+ATOM 6278 C CB . TRP Dxp A 8 ? 66.855 3.361 47.596 1 75.4 ? 235 D 1
+ATOM 6279 C CG . TRP Dxp A 8 ? 65.828 2.838 46.611 1 73.66 ? 235 D 1
+ATOM 6280 C CD1 . TRP Dxp A 8 ? 65.039 1.733 46.753 1 72.13 ? 235 D 1
+ATOM 6281 C CD2 . TRP Dxp A 8 ? 65.517 3.389 45.323 1 71.57 ? 235 D 1
+ATOM 6282 N NE1 . TRP Dxp A 8 ? 64.25 1.565 45.635 1 71.34 ? 235 D 1
+ATOM 6283 C CE2 . TRP Dxp A 8 ? 64.522 2.567 44.744 1 71.17 ? 235 D 1
+ATOM 6284 C CE3 . TRP Dxp A 8 ? 65.976 4.503 44.607 1 70.96 ? 235 D 1
+ATOM 6285 C CZ2 . TRP Dxp A 8 ? 63.972 2.828 43.487 1 72.04 ? 235 D 1
+ATOM 6286 C CZ3 . TRP Dxp A 8 ? 65.437 4.756 43.354 1 71.46 ? 235 D 1
+ATOM 6287 C CH2 . TRP Dxp A 8 ? 64.44 3.924 42.81 1 72.13 ? 235 D 1
+ATOM 6288 N N . GLU Dxp A 9 ? 69.767 3.45 48.986 1 76.82 ? 236 D 1
+ATOM 6289 C CA . GLU Dxp A 9 ? 70.576 4.144 49.992 1 76.79 ? 236 D 1
+ATOM 6290 C C . GLU Dxp A 9 ? 71.915 4.628 49.43 1 77.25 ? 236 D 1
+ATOM 6291 O O . GLU Dxp A 9 ? 72.604 3.89 48.729 1 77.52 ? 236 D 1
+ATOM 6292 C CB . GLU Dxp A 9 ? 70.763 3.288 51.242 1 75.88 ? 236 D 1
+ATOM 6293 C CG . GLU Dxp A 9 ? 71.423 4.039 52.375 1 76.03 ? 236 D 1
+ATOM 6294 C CD . GLU Dxp A 9 ? 70.47 4.596 53.453 1 75.01 ? 236 D 1
+ATOM 6295 O OE1 . GLU Dxp A 9 ? 69.304 4.152 53.561 1 72.45 ? 236 D 1
+ATOM 6296 O OE2 . GLU Dxp A 9 ? 70.939 5.462 54.231 1 73.37 ? 236 D 1
+ATOM 6297 N N . MET Dxp A 10 ? 72.265 5.885 49.709 1 77.75 ? 237 D 1
+ATOM 6298 C CA . MET Dxp A 10 ? 73.486 6.472 49.131 1 78.1 ? 237 D 1
+ATOM 6299 C C . MET Dxp A 10 ? 74.371 7.293 50.096 1 77.68 ? 237 D 1
+ATOM 6300 O O . MET Dxp A 10 ? 74.107 7.374 51.316 1 77.16 ? 237 D 1
+ATOM 6301 C CB . MET Dxp A 10 ? 73.225 7.186 47.771 1 78.12 ? 237 D 1
+ATOM 6302 C CG . MET Dxp A 10 ? 71.954 8.048 47.621 1 78.13 ? 237 D 1
+ATOM 6303 S SD . MET Dxp A 10 ? 72.034 9.214 46.2 1 79.94 ? 237 D 1
+ATOM 6304 C CE . MET Dxp A 10 ? 73.478 10.172 46.696 1 78.49 ? 237 D 1
+ATOM 6305 N N . GLU Dxp A 11 ? 75.439 7.869 49.548 1 77.44 ? 238 D 1
+ATOM 6306 C CA . GLU Dxp A 11 ? 76.441 8.484 50.396 1 77.78 ? 238 D 1
+ATOM 6307 C C . GLU Dxp A 11 ? 76.263 9.991 50.6 1 77.1 ? 238 D 1
+ATOM 6308 O O . GLU Dxp A 11 ? 76.552 10.773 49.699 1 76.85 ? 238 D 1
+ATOM 6309 C CB . GLU Dxp A 11 ? 77.861 8.128 49.916 1 78.17 ? 238 D 1
+ATOM 6310 C CG . GLU Dxp A 11 ? 78.934 8.247 51.025 1 79.07 ? 238 D 1
+ATOM 6311 C CD . GLU Dxp A 11 ? 78.901 7.095 52.047 1 80.74 ? 238 D 1
+ATOM 6312 O OE1 . GLU Dxp A 11 ? 77.808 6.551 52.358 1 79.91 ? 238 D 1
+ATOM 6313 O OE2 . GLU Dxp A 11 ? 79.993 6.732 52.542 1 81.22 ? 238 D 1
+ATOM 6314 N N . ARG Dxp A 12 ? 75.794 10.369 51.796 1 76.58 ? 239 D 1
+ATOM 6315 C CA . ARG Dxp A 12 ? 75.57 11.765 52.19 1 76.23 ? 239 D 1
+ATOM 6316 C C . ARG Dxp A 12 ? 76.673 12.678 51.655 1 76.25 ? 239 D 1
+ATOM 6317 O O . ARG Dxp A 12 ? 76.433 13.834 51.247 1 76.56 ? 239 D 1
+ATOM 6318 C CB . ARG Dxp A 12 ? 75.495 11.892 53.722 1 75.91 ? 239 D 1
+ATOM 6319 C CG . ARG Dxp A 12 ? 74.181 11.451 54.358 1 76.46 ? 239 D 1
+ATOM 6320 C CD . ARG Dxp A 12 ? 74.075 11.89 55.825 1 76.26 ? 239 D 1
+ATOM 6321 N N . THR Dxp A 13 ? 77.883 12.13 51.657 1 75.74 ? 240 D 1
+ATOM 6322 C CA . THR Dxp A 13 ? 79.101 12.846 51.29 1 75.41 ? 240 D 1
+ATOM 6323 C C . THR Dxp A 13 ? 79.223 13.03 49.764 1 74.63 ? 240 D 1
+ATOM 6324 O O . THR Dxp A 13 ? 80.034 13.833 49.281 1 75.37 ? 240 D 1
+ATOM 6325 C CB . THR Dxp A 13 ? 80.363 12.095 51.841 1 75.63 ? 240 D 1
+ATOM 6326 O OG1 . THR Dxp A 13 ? 79.958 11.042 52.74 1 75.31 ? 240 D 1
+ATOM 6327 C CG2 . THR Dxp A 13 ? 81.303 13.074 52.548 1 75.18 ? 240 D 1
+ATOM 6328 N N . ASP Dxp A 14 ? 78.421 12.274 49.014 1 73.4 ? 241 D 1
+ATOM 6329 C CA . ASP Dxp A 14 ? 78.343 12.388 47.554 1 71.33 ? 241 D 1
+ATOM 6330 C C . ASP Dxp A 14 ? 77.466 13.579 47.214 1 69.87 ? 241 D 1
+ATOM 6331 O O . ASP Dxp A 14 ? 77.404 14.01 46.06 1 69.48 ? 241 D 1
+ATOM 6332 C CB . ASP Dxp A 14 ? 77.731 11.115 46.964 1 71.52 ? 241 D 1
+ATOM 6333 C CG . ASP Dxp A 14 ? 78.386 10.697 45.659 1 71.09 ? 241 D 1
+ATOM 6334 O OD1 . ASP Dxp A 14 ? 78.547 11.558 44.758 1 69.53 ? 241 D 1
+ATOM 6335 O OD2 . ASP Dxp A 14 ? 78.726 9.496 45.541 1 71 ? 241 D 1
+ATOM 6336 N N . ILE Dxp A 15 ? 76.822 14.12 48.247 1 67.99 ? 242 D 1
+ATOM 6337 C CA . ILE Dxp A 15 ? 75.875 15.217 48.112 1 66.7 ? 242 D 1
+ATOM 6338 C C . ILE Dxp A 15 ? 76.276 16.521 48.846 1 65.46 ? 242 D 1
+ATOM 6339 O O . ILE Dxp A 15 ? 76.255 16.602 50.09 1 64.98 ? 242 D 1
+ATOM 6340 C CB . ILE Dxp A 15 ? 74.388 14.714 48.396 1 67.06 ? 242 D 1
+ATOM 6341 C CG1 . ILE Dxp A 15 ? 73.639 14.533 47.075 1 66.15 ? 242 D 1
+ATOM 6342 C CG2 . ILE Dxp A 15 ? 73.592 15.649 49.294 1 67.09 ? 242 D 1
+ATOM 6343 C CD1 . ILE Dxp A 15 ? 72.878 13.268 47.034 1 65.49 ? 242 D 1
+ATOM 6344 N N . THR Dxp A 16 ? 76.647 17.517 48.033 1 63.69 ? 243 D 1
+ATOM 6345 C CA . THR Dxp A 16 ? 76.893 18.873 48.476 1 62.31 ? 243 D 1
+ATOM 6346 C C . THR Dxp A 16 ? 75.567 19.56 48.736 1 61.38 ? 243 D 1
+ATOM 6347 O O . THR Dxp A 16 ? 74.778 19.713 47.821 1 61.3 ? 243 D 1
+ATOM 6348 C CB . THR Dxp A 16 ? 77.575 19.702 47.385 1 62.49 ? 243 D 1
+ATOM 6349 O OG1 . THR Dxp A 16 ? 78.693 18.998 46.828 1 63.59 ? 243 D 1
+ATOM 6350 C CG2 . THR Dxp A 16 ? 78.035 21.035 47.944 1 62.24 ? 243 D 1
+ATOM 6351 N N . MET Dxp A 17 ? 75.345 20.009 49.967 1 60.04 ? 244 D 1
+ATOM 6352 C CA . MET Dxp A 17 ? 74.065 20.573 50.369 1 58.85 ? 244 D 1
+ATOM 6353 C C . MET Dxp A 17 ? 74.165 22.043 50.285 1 58.42 ? 244 D 1
+ATOM 6354 O O . MET Dxp A 17 ? 75.111 22.632 50.814 1 59.26 ? 244 D 1
+ATOM 6355 C CB . MET Dxp A 17 ? 73.705 20.206 51.801 1 58.44 ? 244 D 1
+ATOM 6356 C CG . MET Dxp A 17 ? 73.382 18.779 51.962 1 58.91 ? 244 D 1
+ATOM 6357 S SD . MET Dxp A 17 ? 71.847 18.422 51.114 1 61.68 ? 244 D 1
+ATOM 6358 C CE . MET Dxp A 17 ? 70.692 18.906 52.436 1 59.06 ? 244 D 1
+ATOM 6359 N N . LYS Dxp A 18 ? 73.184 22.654 49.635 1 57.28 ? 245 D 1
+ATOM 6360 C CA . LYS Dxp A 18 ? 73.186 24.092 49.476 1 56.43 ? 245 D 1
+ATOM 6361 C C . LYS Dxp A 18 ? 72.002 24.696 50.22 1 56.64 ? 245 D 1
+ATOM 6362 O O . LYS Dxp A 18 ? 71.608 24.202 51.293 1 56.57 ? 245 D 1
+ATOM 6363 C CB . LYS Dxp A 18 ? 73.206 24.469 47.988 1 56.26 ? 245 D 1
+ATOM 6364 C CG . LYS Dxp A 18 ? 74.261 23.716 47.179 1 54.93 ? 245 D 1
+ATOM 6365 C CD . LYS Dxp A 18 ? 74.81 24.558 46.05 1 55.98 ? 245 D 1
+ATOM 6366 C CE . LYS Dxp A 18 ? 75.023 23.742 44.782 1 57.29 ? 245 D 1
+ATOM 6367 N NZ . LYS Dxp A 18 ? 75.103 24.678 43.6 1 57.56 ? 245 D 1
+ATOM 6368 N N . HIS Dxp A 19 ? 71.431 25.748 49.636 1 56.86 ? 246 D 1
+ATOM 6369 C CA . HIS Dxp A 19 ? 70.335 26.512 50.235 1 57.04 ? 246 D 1
+ATOM 6370 C C . HIS Dxp A 19 ? 69.029 25.711 50.264 1 56.3 ? 246 D 1
+ATOM 6371 O O . HIS Dxp A 19 ? 68.888 24.7 49.567 1 55.7 ? 246 D 1
+ATOM 6372 C CB . HIS Dxp A 19 ? 70.134 27.806 49.442 1 57.75 ? 246 D 1
+ATOM 6373 C CG . HIS Dxp A 19 ? 69.889 27.583 47.975 1 61.23 ? 246 D 1
+ATOM 6374 N ND1 . HIS Dxp A 19 ? 68.624 27.394 47.446 1 62.09 ? 246 D 1
+ATOM 6375 C CD2 . HIS Dxp A 19 ? 70.75 27.509 46.925 1 62.34 ? 246 D 1
+ATOM 6376 C CE1 . HIS Dxp A 19 ? 68.713 27.227 46.138 1 61.82 ? 246 D 1
+ATOM 6377 N NE2 . HIS Dxp A 19 ? 69.99 27.294 45.797 1 63.6 ? 246 D 1
+ATOM 6378 N N . LYS Dxp A 20 ? 68.089 26.162 51.093 1 55.47 ? 247 D 1
+ATOM 6379 C CA . LYS Dxp A 20 ? 66.703 25.712 51.014 1 54.23 ? 247 D 1
+ATOM 6380 C C . LYS Dxp A 20 ? 66.161 26.12 49.647 1 53.21 ? 247 D 1
+ATOM 6381 O O . LYS Dxp A 20 ? 66.526 27.186 49.154 1 52.44 ? 247 D 1
+ATOM 6382 C CB . LYS Dxp A 20 ? 65.874 26.386 52.096 1 54.2 ? 247 D 1
+ATOM 6383 C CG . LYS Dxp A 20 ? 65.851 25.7 53.41 1 54.81 ? 247 D 1
+ATOM 6384 C CD . LYS Dxp A 20 ? 64.565 26.093 54.157 1 57.31 ? 247 D 1
+ATOM 6385 C CE . LYS Dxp A 20 ? 64.655 25.815 55.681 1 56.81 ? 247 D 1
+ATOM 6386 N NZ . LYS Dxp A 20 ? 63.288 25.939 56.331 1 55.78 ? 247 D 1
+ATOM 6387 N N . LEU Dxp A 21 ? 65.299 25.291 49.045 1 51.93 ? 248 D 1
+ATOM 6388 C CA . LEU Dxp A 21 ? 64.781 25.564 47.694 1 51.1 ? 248 D 1
+ATOM 6389 C C . LEU Dxp A 21 ? 63.581 26.477 47.783 1 51.82 ? 248 D 1
+ATOM 6390 O O . LEU Dxp A 21 ? 62.798 26.379 48.733 1 50.74 ? 248 D 1
+ATOM 6391 C CB . LEU Dxp A 21 ? 64.362 24.273 46.981 1 50.88 ? 248 D 1
+ATOM 6392 C CG . LEU Dxp A 21 ? 65.376 23.265 46.446 1 47.49 ? 248 D 1
+ATOM 6393 C CD1 . LEU Dxp A 21 ? 64.675 22.066 45.945 1 42.46 ? 248 D 1
+ATOM 6394 C CD2 . LEU Dxp A 21 ? 66.139 23.878 45.329 1 45.34 ? 248 D 1
+ATOM 6395 N N . GLY Dxp A 22 ? 63.445 27.361 46.787 1 53.23 ? 249 D 1
+ATOM 6396 C CA . GLY Dxp A 22 ? 62.352 28.355 46.72 1 54.97 ? 249 D 1
+ATOM 6397 C C . GLY Dxp A 22 ? 62.038 29.091 48.028 1 56.12 ? 249 D 1
+ATOM 6398 O O . GLY Dxp A 22 ? 60.866 29.222 48.429 1 57.06 ? 249 D 1
+ATOM 6399 N N . GLY Dxp A 23 ? 63.09 29.543 48.707 1 56.25 ? 250 D 1
+ATOM 6400 C CA . GLY Dxp A 23 ? 62.983 30.39 49.877 1 55.87 ? 250 D 1
+ATOM 6401 C C . GLY Dxp A 23 ? 62.265 29.81 51.072 1 55.85 ? 250 D 1
+ATOM 6402 O O . GLY Dxp A 23 ? 61.712 30.576 51.863 1 56.61 ? 250 D 1
+ATOM 6403 N N . GLY Dxp A 24 ? 62.285 28.48 51.224 1 55.09 ? 251 D 1
+ATOM 6404 C CA . GLY Dxp A 24 ? 61.667 27.805 52.376 1 53.41 ? 251 D 1
+ATOM 6405 C C . GLY Dxp A 24 ? 60.222 27.425 52.102 1 53.26 ? 251 D 1
+ATOM 6406 O O . GLY Dxp A 24 ? 59.542 26.906 52.983 1 52.81 ? 251 D 1
+ATOM 6407 N N . GLN Dxp A 25 ? 59.772 27.707 50.868 1 53.01 ? 252 D 1
+ATOM 6408 C CA . GLN Dxp A 25 ? 58.433 27.387 50.297 1 52.34 ? 252 D 1
+ATOM 6409 C C . GLN Dxp A 25 ? 58.022 25.912 50.49 1 52.41 ? 252 D 1
+ATOM 6410 O O . GLN Dxp A 25 ? 56.83 25.58 50.619 1 53.06 ? 252 D 1
+ATOM 6411 C CB . GLN Dxp A 25 ? 58.491 27.699 48.789 1 52.36 ? 252 D 1
+ATOM 6412 C CG . GLN Dxp A 25 ? 57.187 27.871 48.035 1 52.27 ? 252 D 1
+ATOM 6413 C CD . GLN Dxp A 25 ? 57.407 27.989 46.515 1 52.22 ? 252 D 1
+ATOM 6414 O OE1 . GLN Dxp A 25 ? 58.455 28.443 46.071 1 49.36 ? 252 D 1
+ATOM 6415 N NE2 . GLN Dxp A 25 ? 56.42 27.531 45.718 1 50.43 ? 252 D 1
+ATOM 6416 N N . TYR Dxp A 26 ? 59.025 25.029 50.514 1 51.54 ? 253 D 1
+ATOM 6417 C CA . TYR Dxp A 26 ? 58.828 23.572 50.493 1 49.69 ? 253 D 1
+ATOM 6418 C C . TYR Dxp A 26 ? 59.161 22.932 51.826 1 50.54 ? 253 D 1
+ATOM 6419 O O . TYR Dxp A 26 ? 59.073 21.717 51.991 1 52.66 ? 253 D 1
+ATOM 6420 C CB . TYR Dxp A 26 ? 59.704 22.984 49.387 1 47.1 ? 253 D 1
+ATOM 6421 C CG . TYR Dxp A 26 ? 59.341 23.509 48.032 1 42.2 ? 253 D 1
+ATOM 6422 C CD1 . TYR Dxp A 26 ? 60.183 24.385 47.362 1 37.1 ? 253 D 1
+ATOM 6423 C CD2 . TYR Dxp A 26 ? 58.135 23.117 47.412 1 38.01 ? 253 D 1
+ATOM 6424 C CE1 . TYR Dxp A 26 ? 59.877 24.854 46.075 1 36.59 ? 253 D 1
+ATOM 6425 C CE2 . TYR Dxp A 26 ? 57.795 23.589 46.14 1 36.21 ? 253 D 1
+ATOM 6426 C CZ . TYR Dxp A 26 ? 58.649 24.458 45.487 1 39.89 ? 253 D 1
+ATOM 6427 O OH . TYR Dxp A 26 ? 58.288 24.914 44.228 1 42.25 ? 253 D 1
+ATOM 6428 N N . GLY Dxp A 27 ? 59.534 23.759 52.785 1 50.93 ? 254 D 1
+ATOM 6429 C CA . GLY Dxp A 27 ? 59.984 23.3 54.082 1 50.34 ? 254 D 1
+ATOM 6430 C C . GLY Dxp A 27 ? 61.475 23.035 54.007 1 50.2 ? 254 D 1
+ATOM 6431 O O . GLY Dxp A 27 ? 62.258 23.794 53.373 1 49.7 ? 254 D 1
+ATOM 6432 N N . GLU Dxp A 28 ? 61.845 21.923 54.635 1 49.31 ? 255 D 1
+ATOM 6433 C CA . GLU Dxp A 28 ? 63.225 21.471 54.714 1 48.05 ? 255 D 1
+ATOM 6434 C C . GLU Dxp A 28 ? 63.629 20.752 53.419 1 45.83 ? 255 D 1
+ATOM 6435 O O . GLU Dxp A 28 ? 63.737 19.537 53.392 1 46.08 ? 255 D 1
+ATOM 6436 C CB . GLU Dxp A 28 ? 63.386 20.579 55.972 1 48.96 ? 255 D 1
+ATOM 6437 C CG . GLU Dxp A 28 ? 63.244 21.38 57.283 1 50.94 ? 255 D 1
+ATOM 6438 C CD . GLU Dxp A 28 ? 64.397 22.364 57.463 1 59.51 ? 255 D 1
+ATOM 6439 O OE1 . GLU Dxp A 28 ? 65.585 21.923 57.38 1 60.67 ? 255 D 1
+ATOM 6440 O OE2 . GLU Dxp A 28 ? 64.129 23.58 57.695 1 62.35 ? 255 D 1
+ATOM 6441 N N . VAL Dxp A 29 ? 63.818 21.508 52.338 1 43.4 ? 256 D 1
+ATOM 6442 C CA . VAL Dxp A 29 ? 64.171 20.928 51.045 1 40.21 ? 256 D 1
+ATOM 6443 C C . VAL Dxp A 29 ? 65.181 21.861 50.442 1 41.75 ? 256 D 1
+ATOM 6444 O O . VAL Dxp A 29 ? 64.952 23.08 50.333 1 40.88 ? 256 D 1
+ATOM 6445 C CB . VAL Dxp A 29 ? 62.944 20.625 50.067 1 40.09 ? 256 D 1
+ATOM 6446 C CG1 . VAL Dxp A 29 ? 63.424 19.965 48.777 1 34.17 ? 256 D 1
+ATOM 6447 C CG2 . VAL Dxp A 29 ? 61.867 19.746 50.754 1 32.37 ? 256 D 1
+ATOM 6448 N N . TYR Dxp A 30 ? 66.316 21.265 50.067 1 42.67 ? 257 D 1
+ATOM 6449 C CA . TYR Dxp A 30 ? 67.537 21.993 49.768 1 43.8 ? 257 D 1
+ATOM 6450 C C . TYR Dxp A 30 ? 67.89 21.622 48.367 1 44.03 ? 257 D 1
+ATOM 6451 O O . TYR Dxp A 30 ? 67.552 20.535 47.93 1 44.68 ? 257 D 1
+ATOM 6452 C CB . TYR Dxp A 30 ? 68.66 21.599 50.769 1 44.67 ? 257 D 1
+ATOM 6453 C CG . TYR Dxp A 30 ? 68.331 22.025 52.209 1 46.91 ? 257 D 1
+ATOM 6454 C CD1 . TYR Dxp A 30 ? 67.47 21.272 53.019 1 46.44 ? 257 D 1
+ATOM 6455 C CD2 . TYR Dxp A 30 ? 68.833 23.23 52.731 1 49.23 ? 257 D 1
+ATOM 6456 C CE1 . TYR Dxp A 30 ? 67.119 21.707 54.318 1 46.86 ? 257 D 1
+ATOM 6457 C CE2 . TYR Dxp A 30 ? 68.505 23.659 54.027 1 48.78 ? 257 D 1
+ATOM 6458 C CZ . TYR Dxp A 30 ? 67.654 22.899 54.813 1 48.63 ? 257 D 1
+ATOM 6459 O OH . TYR Dxp A 30 ? 67.365 23.355 56.105 1 49.41 ? 257 D 1
+ATOM 6460 N N . GLU Dxp A 31 ? 68.497 22.552 47.647 1 45.24 ? 258 D 1
+ATOM 6461 C CA . GLU Dxp A 31 ? 69.183 22.263 46.41 1 47.12 ? 258 D 1
+ATOM 6462 C C . GLU Dxp A 31 ? 70.486 21.59 46.78 1 48.08 ? 258 D 1
+ATOM 6463 O O . GLU Dxp A 31 ? 71.166 22.023 47.692 1 47.05 ? 258 D 1
+ATOM 6464 C CB . GLU Dxp A 31 ? 69.502 23.546 45.668 1 47.28 ? 258 D 1
+ATOM 6465 C CG . GLU Dxp A 31 ? 70.325 23.313 44.409 1 50.69 ? 258 D 1
+ATOM 6466 C CD . GLU Dxp A 31 ? 70.736 24.607 43.729 1 53.16 ? 258 D 1
+ATOM 6467 O OE1 . GLU Dxp A 31 ? 70.105 25.647 44.001 1 52.41 ? 258 D 1
+ATOM 6468 O OE2 . GLU Dxp A 31 ? 71.693 24.57 42.923 1 56.09 ? 258 D 1
+ATOM 6469 N N . GLY Dxp A 32 ? 70.81 20.502 46.091 1 50.3 ? 259 D 1
+ATOM 6470 C CA . GLY Dxp A 32 ? 71.975 19.682 46.445 1 52.29 ? 259 D 1
+ATOM 6471 C C . GLY Dxp A 32 ? 72.75 19.343 45.2 1 53.98 ? 259 D 1
+ATOM 6472 O O . GLY Dxp A 32 ? 72.336 19.678 44.099 1 53.84 ? 259 D 1
+ATOM 6473 N N . VAL Dxp A 33 ? 73.911 18.719 45.367 1 56.51 ? 260 D 1
+ATOM 6474 C CA . VAL Dxp A 33 ? 74.712 18.276 44.21 1 58.19 ? 260 D 1
+ATOM 6475 C C . VAL Dxp A 33 ? 75.115 16.82 44.434 1 59.86 ? 260 D 1
+ATOM 6476 O O . VAL Dxp A 33 ? 75.739 16.474 45.457 1 60.15 ? 260 D 1
+ATOM 6477 C CB . VAL Dxp A 33 ? 75.93 19.186 43.886 1 57.52 ? 260 D 1
+ATOM 6478 C CG1 . VAL Dxp A 33 ? 76.908 18.457 43.009 1 59.09 ? 260 D 1
+ATOM 6479 C CG2 . VAL Dxp A 33 ? 75.496 20.42 43.153 1 57.22 ? 260 D 1
+ATOM 6480 N N . TRP Dxp A 34 ? 74.684 15.967 43.506 1 61.52 ? 261 D 1
+ATOM 6481 C CA . TRP Dxp A 34 ? 75.206 14.635 43.437 1 63.15 ? 261 D 1
+ATOM 6482 C C . TRP Dxp A 34 ? 76.522 14.793 42.703 1 63.46 ? 261 D 1
+ATOM 6483 O O . TRP Dxp A 34 ? 76.568 15.075 41.485 1 63.2 ? 261 D 1
+ATOM 6484 C CB . TRP Dxp A 34 ? 74.261 13.719 42.702 1 64.21 ? 261 D 1
+ATOM 6485 C CG . TRP Dxp A 34 ? 74.397 12.293 43.127 1 66.29 ? 261 D 1
+ATOM 6486 C CD1 . TRP Dxp A 34 ? 75.335 11.77 43.972 1 66.97 ? 261 D 1
+ATOM 6487 C CD2 . TRP Dxp A 34 ? 73.593 11.188 42.686 1 68.06 ? 261 D 1
+ATOM 6488 N NE1 . TRP Dxp A 34 ? 75.151 10.418 44.105 1 67.32 ? 261 D 1
+ATOM 6489 C CE2 . TRP Dxp A 34 ? 74.096 10.029 43.321 1 68.02 ? 261 D 1
+ATOM 6490 C CE3 . TRP Dxp A 34 ? 72.497 11.065 41.811 1 67.53 ? 261 D 1
+ATOM 6491 C CZ2 . TRP Dxp A 34 ? 73.535 8.757 43.118 1 67.2 ? 261 D 1
+ATOM 6492 C CZ3 . TRP Dxp A 34 ? 71.943 9.798 41.602 1 67 ? 261 D 1
+ATOM 6493 C CH2 . TRP Dxp A 34 ? 72.46 8.664 42.259 1 67.12 ? 261 D 1
+ATOM 6494 N N . LYS Dxp A 35 ? 77.595 14.676 43.486 1 64.2 ? 262 D 1
+ATOM 6495 C CA . LYS Dxp A 35 ? 78.97 14.966 43.02 1 64.57 ? 262 D 1
+ATOM 6496 C C . LYS Dxp A 35 ? 79.441 13.951 41.968 1 63.55 ? 262 D 1
+ATOM 6497 O O . LYS Dxp A 35 ? 79.949 14.36 40.908 1 63.56 ? 262 D 1
+ATOM 6498 C CB . LYS Dxp A 35 ? 79.954 14.988 44.185 1 65.08 ? 262 D 1
+ATOM 6499 C CG . LYS Dxp A 35 ? 79.803 16.083 45.188 1 65.71 ? 262 D 1
+ATOM 6500 C CD . LYS Dxp A 35 ? 80.656 15.642 46.367 1 70.61 ? 262 D 1
+ATOM 6501 C CE . LYS Dxp A 35 ? 80.962 16.742 47.364 1 73.62 ? 262 D 1
+ATOM 6502 N NZ . LYS Dxp A 35 ? 81.752 16.124 48.48 1 75.56 ? 262 D 1
+ATOM 6503 N N . LYS Dxp A 36 ? 79.255 12.652 42.249 1 62.22 ? 263 D 1
+ATOM 6504 C CA . LYS Dxp A 36 ? 79.455 11.628 41.227 1 61.8 ? 263 D 1
+ATOM 6505 C C . LYS Dxp A 36 ? 79.14 12.254 39.887 1 61.65 ? 263 D 1
+ATOM 6506 O O . LYS Dxp A 36 ? 80.047 12.505 39.052 1 61.97 ? 263 D 1
+ATOM 6507 C CB . LYS Dxp A 36 ? 78.486 10.46 41.399 1 61.86 ? 263 D 1
+ATOM 6508 C CG . LYS Dxp A 36 ? 78.985 9.318 42.2 1 62.3 ? 263 D 1
+ATOM 6509 C CD . LYS Dxp A 36 ? 78.417 8.015 41.707 1 63.49 ? 263 D 1
+ATOM 6510 C CE . LYS Dxp A 36 ? 78.782 6.894 42.671 1 64.81 ? 263 D 1
+ATOM 6511 N NZ . LYS Dxp A 36 ? 78.219 5.612 42.198 1 66.38 ? 263 D 1
+ATOM 6512 N N . TYR Dxp A 37 ? 77.847 12.57 39.718 1 60.67 ? 264 D 1
+ATOM 6513 C CA . TYR Dxp A 37 ? 77.293 12.882 38.413 1 59.37 ? 264 D 1
+ATOM 6514 C C . TYR Dxp A 37 ? 77.245 14.358 38.058 1 58.43 ? 264 D 1
+ATOM 6515 O O . TYR Dxp A 37 ? 76.854 14.691 36.943 1 59.13 ? 264 D 1
+ATOM 6516 C CB . TYR Dxp A 37 ? 75.924 12.229 38.265 1 59.1 ? 264 D 1
+ATOM 6517 C CG . TYR Dxp A 37 ? 75.901 10.73 38.561 1 59.94 ? 264 D 1
+ATOM 6518 C CD1 . TYR Dxp A 37 ? 75.361 10.252 39.763 1 59.56 ? 264 D 1
+ATOM 6519 C CD2 . TYR Dxp A 37 ? 76.392 9.78 37.631 1 60.36 ? 264 D 1
+ATOM 6520 C CE1 . TYR Dxp A 37 ? 75.311 8.876 40.047 1 60.25 ? 264 D 1
+ATOM 6521 C CE2 . TYR Dxp A 37 ? 76.335 8.363 37.913 1 59.63 ? 264 D 1
+ATOM 6522 C CZ . TYR Dxp A 37 ? 75.801 7.932 39.13 1 59.81 ? 264 D 1
+ATOM 6523 O OH . TYR Dxp A 37 ? 75.731 6.583 39.469 1 57.67 ? 264 D 1
+ATOM 6524 N N . SER Dxp A 38 ? 77.651 15.246 38.972 1 57.34 ? 265 D 1
+ATOM 6525 C CA . SER Dxp A 38 ? 77.576 16.714 38.711 1 56.28 ? 265 D 1
+ATOM 6526 C C . SER Dxp A 38 ? 76.114 17.171 38.542 1 54.51 ? 265 D 1
+ATOM 6527 O O . SER Dxp A 38 ? 75.791 18.041 37.711 1 55.45 ? 265 D 1
+ATOM 6528 C CB . SER Dxp A 38 ? 78.406 17.121 37.478 1 56.87 ? 265 D 1
+ATOM 6529 O OG . SER Dxp A 38 ? 79.679 16.462 37.442 1 59.74 ? 265 D 1
+ATOM 6530 N N . LEU Dxp A 39 ? 75.242 16.584 39.358 1 51.49 ? 266 D 1
+ATOM 6531 C CA . LEU Dxp A 39 ? 73.79 16.668 39.181 1 48.66 ? 266 D 1
+ATOM 6532 C C . LEU Dxp A 39 ? 73.143 17.48 40.293 1 46.77 ? 266 D 1
+ATOM 6533 O O . LEU Dxp A 39 ? 73.226 17.104 41.463 1 46.16 ? 266 D 1
+ATOM 6534 C CB . LEU Dxp A 39 ? 73.174 15.243 39.19 1 47.97 ? 266 D 1
+ATOM 6535 C CG . LEU Dxp A 39 ? 71.767 15.08 38.586 1 46.05 ? 266 D 1
+ATOM 6536 C CD1 . LEU Dxp A 39 ? 71.712 15.615 37.193 1 46.97 ? 266 D 1
+ATOM 6537 C CD2 . LEU Dxp A 39 ? 71.371 13.668 38.578 1 45.34 ? 266 D 1
+ATOM 6538 N N . THR Dxp A 40 ? 72.486 18.574 39.918 1 45.11 ? 267 D 1
+ATOM 6539 C CA . THR Dxp A 40 ? 71.507 19.225 40.807 1 43.13 ? 267 D 1
+ATOM 6540 C C . THR Dxp A 40 ? 70.345 18.268 41.078 1 42.13 ? 267 D 1
+ATOM 6541 O O . THR Dxp A 40 ? 69.793 17.629 40.168 1 42.2 ? 267 D 1
+ATOM 6542 C CB . THR Dxp A 40 ? 71.074 20.563 40.227 1 43.19 ? 267 D 1
+ATOM 6543 O OG1 . THR Dxp A 40 ? 72.26 21.313 39.969 1 43.07 ? 267 D 1
+ATOM 6544 C CG2 . THR Dxp A 40 ? 70.213 21.368 41.172 1 41.01 ? 267 D 1
+ATOM 6545 N N . VAL Dxp A 41 ? 70.049 18.12 42.357 1 40.66 ? 268 D 1
+ATOM 6546 C CA . VAL Dxp A 41 ? 69.038 17.22 42.837 1 39.08 ? 268 D 1
+ATOM 6547 C C . VAL Dxp A 41 ? 68.296 18.027 43.911 1 38.51 ? 268 D 1
+ATOM 6548 O O . VAL Dxp A 41 ? 68.658 19.176 44.221 1 37.53 ? 268 D 1
+ATOM 6549 C CB . VAL Dxp A 41 ? 69.66 15.871 43.428 1 39.93 ? 268 D 1
+ATOM 6550 C CG1 . VAL Dxp A 41 ? 70.677 15.181 42.454 1 38.86 ? 268 D 1
+ATOM 6551 C CG2 . VAL Dxp A 41 ? 70.308 16.112 44.768 1 39.88 ? 268 D 1
+ATOM 6552 N N . ALA Dxp A 42 ? 67.256 17.424 44.474 1 37.8 ? 269 D 1
+ATOM 6553 C CA . ALA Dxp A 42 ? 66.46 18.078 45.473 1 38.53 ? 269 D 1
+ATOM 6554 C C . ALA Dxp A 42 ? 66.467 17.15 46.611 1 38.06 ? 269 D 1
+ATOM 6555 O O . ALA Dxp A 42 ? 66.25 15.967 46.44 1 37.44 ? 269 D 1
+ATOM 6556 C CB . ALA Dxp A 42 ? 64.982 18.34 44.987 1 37.15 ? 269 D 1
+ATOM 6557 N N . VAL Dxp A 43 ? 66.71 17.707 47.791 1 39.73 ? 270 D 1
+ATOM 6558 C CA . VAL Dxp A 43 ? 66.934 16.896 48.965 1 39.97 ? 270 D 1
+ATOM 6559 C C . VAL Dxp A 43 ? 65.965 17.202 50.086 1 40.93 ? 270 D 1
+ATOM 6560 O O . VAL Dxp A 43 ? 66.027 18.25 50.678 1 41.46 ? 270 D 1
+ATOM 6561 C CB . VAL Dxp A 43 ? 68.404 17.076 49.444 1 40.02 ? 270 D 1
+ATOM 6562 C CG1 . VAL Dxp A 43 ? 68.669 16.202 50.681 1 40.97 ? 270 D 1
+ATOM 6563 C CG2 . VAL Dxp A 43 ? 69.4 16.8 48.307 1 37.48 ? 270 D 1
+ATOM 6564 N N . LYS Dxp A 44 ? 65.071 16.285 50.374 1 43.5 ? 271 D 1
+ATOM 6565 C CA . LYS Dxp A 44 ? 64.214 16.433 51.505 1 47.14 ? 271 D 1
+ATOM 6566 C C . LYS Dxp A 44 ? 64.907 15.924 52.791 1 50.66 ? 271 D 1
+ATOM 6567 O O . LYS Dxp A 44 ? 65.294 14.745 52.874 1 50.34 ? 271 D 1
+ATOM 6568 C CB . LYS Dxp A 44 ? 62.898 15.688 51.283 1 46.83 ? 271 D 1
+ATOM 6569 C CG . LYS Dxp A 44 ? 61.806 16.127 52.262 1 47.32 ? 271 D 1
+ATOM 6570 C CD . LYS Dxp A 44 ? 60.499 15.433 51.975 1 48.89 ? 271 D 1
+ATOM 6571 C CE . LYS Dxp A 44 ? 59.381 16.004 52.877 1 51.41 ? 271 D 1
+ATOM 6572 N NZ . LYS Dxp A 44 ? 57.996 15.644 52.375 1 49.79 ? 271 D 1
+ATOM 6573 N N . THR Dxp A 45 ? 65.04 16.827 53.775 1 53.87 ? 272 D 1
+ATOM 6574 C CA . THR Dxp A 45 ? 65.552 16.511 55.105 1 57.2 ? 272 D 1
+ATOM 6575 C C . THR Dxp A 45 ? 64.442 16.516 56.19 1 58.65 ? 272 D 1
+ATOM 6576 O O . THR Dxp A 45 ? 63.242 16.617 55.888 1 58.76 ? 272 D 1
+ATOM 6577 C CB . THR Dxp A 45 ? 66.722 17.458 55.494 1 57.12 ? 272 D 1
+ATOM 6578 O OG1 . THR Dxp A 45 ? 67.668 17.499 54.413 1 59.48 ? 272 D 1
+ATOM 6579 C CG2 . THR Dxp A 45 ? 67.451 16.925 56.739 1 59.11 ? 272 D 1
+ATOM 6580 N N . LEU Dxp A 46 ? 64.881 16.402 57.443 1 60.34 ? 273 D 1
+ATOM 6581 C CA . LEU Dxp A 46 ? 64.05 16.252 58.626 1 62.3 ? 273 D 1
+ATOM 6582 C C . LEU Dxp A 46 ? 64.704 17.1 59.743 1 63.5 ? 273 D 1
+ATOM 6583 O O . LEU Dxp A 46 ? 65.92 16.983 59.953 1 64.81 ? 273 D 1
+ATOM 6584 C CB . LEU Dxp A 46 ? 64.014 14.752 58.976 1 61.62 ? 273 D 1
+ATOM 6585 C CG . LEU Dxp A 46 ? 62.835 14.127 59.732 1 62.22 ? 273 D 1
+ATOM 6586 C CD1 . LEU Dxp A 46 ? 61.481 14.69 59.255 1 58.92 ? 273 D 1
+ATOM 6587 C CD2 . LEU Dxp A 46 ? 62.871 12.582 59.713 1 61.23 ? 273 D 1
+ATOM 6588 N N . LYS Dxp A 47 ? 63.948 17.986 60.414 1 64.78 ? 274 D 1
+ATOM 6589 C CA . LYS Dxp A 47 ? 64.474 18.789 61.572 1 64.76 ? 274 D 1
+ATOM 6590 C C . LYS Dxp A 47 ? 64.84 17.967 62.827 1 65.91 ? 274 D 1
+ATOM 6591 O O . LYS Dxp A 47 ? 64.182 16.959 63.126 1 66.14 ? 274 D 1
+ATOM 6592 C CB . LYS Dxp A 47 ? 63.508 19.915 61.962 1 65.29 ? 274 D 1
+ATOM 6593 N N . GLU Dxp A 48 ? 65.861 18.419 63.569 1 66.76 ? 275 D 1
+ATOM 6594 C CA . GLU Dxp A 48 ? 66.461 17.641 64.698 1 68.03 ? 275 D 1
+ATOM 6595 C C . GLU Dxp A 48 ? 65.503 17.139 65.811 1 68.43 ? 275 D 1
+ATOM 6596 O O . GLU Dxp A 48 ? 64.419 17.701 66.04 1 69.45 ? 275 D 1
+ATOM 6597 C CB . GLU Dxp A 48 ? 67.666 18.388 65.32 1 67.75 ? 275 D 1
+ATOM 6598 N N . MET Dxp A 51 ? 59.884 14.683 65.188 1 81.27 ? 278 D 1
+ATOM 6599 C CA . MET Dxp A 51 ? 58.922 13.704 65.721 1 81.71 ? 278 D 1
+ATOM 6600 C C . MET Dxp A 51 ? 58.059 13.068 64.616 1 81.79 ? 278 D 1
+ATOM 6601 O O . MET Dxp A 51 ? 57.014 12.459 64.893 1 81.76 ? 278 D 1
+ATOM 6602 C CB . MET Dxp A 51 ? 58.05 14.324 66.828 1 81.49 ? 278 D 1
+ATOM 6603 N N . GLU Dxp A 52 ? 58.522 13.196 63.369 1 81.88 ? 279 D 1
+ATOM 6604 C CA . GLU Dxp A 52 ? 57.807 12.68 62.181 1 81.92 ? 279 D 1
+ATOM 6605 C C . GLU Dxp A 52 ? 58.639 11.735 61.266 1 81.32 ? 279 D 1
+ATOM 6606 O O . GLU Dxp A 52 ? 58.444 11.715 60.041 1 81.14 ? 279 D 1
+ATOM 6607 C CB . GLU Dxp A 52 ? 57.211 13.851 61.368 1 82.45 ? 279 D 1
+ATOM 6608 N N . VAL Dxp A 53 ? 59.543 10.963 61.882 1 80.64 ? 280 D 1
+ATOM 6609 C CA . VAL Dxp A 53 ? 60.364 9.937 61.214 1 79.94 ? 280 D 1
+ATOM 6610 C C . VAL Dxp A 53 ? 59.534 8.763 60.667 1 79.15 ? 280 D 1
+ATOM 6611 O O . VAL Dxp A 53 ? 59.703 8.359 59.52 1 78.83 ? 280 D 1
+ATOM 6612 C CB . VAL Dxp A 53 ? 61.452 9.377 62.166 1 80.21 ? 280 D 1
+ATOM 6613 C CG1 . VAL Dxp A 53 ? 62.449 8.509 61.393 1 81.12 ? 280 D 1
+ATOM 6614 C CG2 . VAL Dxp A 53 ? 62.193 10.508 62.898 1 81.18 ? 280 D 1
+ATOM 6615 N N . GLU Dxp A 54 ? 58.652 8.214 61.502 1 78.44 ? 281 D 1
+ATOM 6616 C CA . GLU Dxp A 54 ? 57.693 7.182 61.102 1 77.9 ? 281 D 1
+ATOM 6617 C C . GLU Dxp A 54 ? 57.056 7.551 59.746 1 76.95 ? 281 D 1
+ATOM 6618 O O . GLU Dxp A 54 ? 56.931 6.71 58.843 1 77.33 ? 281 D 1
+ATOM 6619 C CB . GLU Dxp A 54 ? 56.61 7.046 62.199 1 78.33 ? 281 D 1
+ATOM 6620 C CG . GLU Dxp A 54 ? 55.956 5.659 62.363 1 80.15 ? 281 D 1
+ATOM 6621 C CD . GLU Dxp A 54 ? 54.605 5.502 61.619 1 83.79 ? 281 D 1
+ATOM 6622 O OE1 . GLU Dxp A 54 ? 53.677 6.326 61.848 1 83.12 ? 281 D 1
+ATOM 6623 O OE2 . GLU Dxp A 54 ? 54.472 4.529 60.817 1 84.96 ? 281 D 1
+ATOM 6624 N N . GLU Dxp A 55 ? 56.68 8.823 59.618 1 75.52 ? 282 D 1
+ATOM 6625 C CA . GLU Dxp A 55 ? 55.965 9.354 58.454 1 73.8 ? 282 D 1
+ATOM 6626 C C . GLU Dxp A 55 ? 56.9 9.604 57.277 1 71.74 ? 282 D 1
+ATOM 6627 O O . GLU Dxp A 55 ? 56.504 9.379 56.126 1 70.99 ? 282 D 1
+ATOM 6628 C CB . GLU Dxp A 55 ? 55.257 10.663 58.824 1 74.52 ? 282 D 1
+ATOM 6629 C CG . GLU Dxp A 55 ? 54.143 11.051 57.889 1 76.99 ? 282 D 1
+ATOM 6630 C CD . GLU Dxp A 55 ? 52.863 10.284 58.185 1 81.22 ? 282 D 1
+ATOM 6631 O OE1 . GLU Dxp A 55 ? 52.035 10.097 57.244 1 81.36 ? 282 D 1
+ATOM 6632 O OE2 . GLU Dxp A 55 ? 52.704 9.861 59.365 1 82.55 ? 282 D 1
+ATOM 6633 N N . PHE Dxp A 56 ? 58.108 10.095 57.587 1 68.98 ? 283 D 1
+ATOM 6634 C CA . PHE Dxp A 56 ? 59.178 10.35 56.619 1 67.23 ? 283 D 1
+ATOM 6635 C C . PHE Dxp A 56 ? 59.642 9.092 55.889 1 66.46 ? 283 D 1
+ATOM 6636 O O . PHE Dxp A 56 ? 59.896 9.135 54.69 1 66.92 ? 283 D 1
+ATOM 6637 C CB . PHE Dxp A 56 ? 60.374 10.992 57.327 1 66.65 ? 283 D 1
+ATOM 6638 C CG . PHE Dxp A 56 ? 61.381 11.647 56.398 1 66.16 ? 283 D 1
+ATOM 6639 C CD1 . PHE Dxp A 56 ? 61.21 12.973 55.978 1 63.64 ? 283 D 1
+ATOM 6640 C CD2 . PHE Dxp A 56 ? 62.524 10.957 55.977 1 65.45 ? 283 D 1
+ATOM 6641 C CE1 . PHE Dxp A 56 ? 62.145 13.58 55.166 1 62.54 ? 283 D 1
+ATOM 6642 C CE2 . PHE Dxp A 56 ? 63.454 11.563 55.143 1 63.79 ? 283 D 1
+ATOM 6643 C CZ . PHE Dxp A 56 ? 63.269 12.877 54.745 1 63.19 ? 283 D 1
+ATOM 6644 N N . LEU Dxp A 57 ? 59.738 7.984 56.628 1 65.5 ? 284 D 1
+ATOM 6645 C CA . LEU Dxp A 57 ? 60.172 6.676 56.125 1 63.88 ? 284 D 1
+ATOM 6646 C C . LEU Dxp A 57 ? 59.131 6.005 55.256 1 63.02 ? 284 D 1
+ATOM 6647 O O . LEU Dxp A 57 ? 59.488 5.344 54.282 1 63.27 ? 284 D 1
+ATOM 6648 C CB . LEU Dxp A 57 ? 60.48 5.749 57.304 1 63.86 ? 284 D 1
+ATOM 6649 C CG . LEU Dxp A 57 ? 61.906 5.577 57.816 1 63.24 ? 284 D 1
+ATOM 6650 C CD1 . LEU Dxp A 57 ? 62.7 6.883 57.907 1 59.1 ? 284 D 1
+ATOM 6651 C CD2 . LEU Dxp A 57 ? 61.833 4.839 59.177 1 64.85 ? 284 D 1
+ATOM 6652 N N . LYS Dxp A 58 ? 57.855 6.128 55.641 1 61.58 ? 285 D 1
+ATOM 6653 C CA . LYS Dxp A 58 ? 56.76 5.661 54.816 1 60.59 ? 285 D 1
+ATOM 6654 C C . LYS Dxp A 58 ? 56.799 6.379 53.467 1 60.24 ? 285 D 1
+ATOM 6655 O O . LYS Dxp A 58 ? 56.637 5.732 52.412 1 60.74 ? 285 D 1
+ATOM 6656 C CB . LYS Dxp A 58 ? 55.399 5.853 55.51 1 60.74 ? 285 D 1
+ATOM 6657 N N . GLU Dxp A 59 ? 57.037 7.697 53.496 1 58.82 ? 286 D 1
+ATOM 6658 C CA . GLU Dxp A 59 ? 57.186 8.499 52.273 1 57.64 ? 286 D 1
+ATOM 6659 C C . GLU Dxp A 59 ? 58.269 7.947 51.334 1 56.75 ? 286 D 1
+ATOM 6660 O O . GLU Dxp A 59 ? 57.982 7.657 50.173 1 56.5 ? 286 D 1
+ATOM 6661 C CB . GLU Dxp A 59 ? 57.413 9.994 52.562 1 57.52 ? 286 D 1
+ATOM 6662 C CG . GLU Dxp A 59 ? 57.119 10.83 51.31 1 57.85 ? 286 D 1
+ATOM 6663 C CD . GLU Dxp A 59 ? 57.497 12.31 51.368 1 57.45 ? 286 D 1
+ATOM 6664 O OE1 . GLU Dxp A 59 ? 57.674 12.906 52.458 1 57.74 ? 286 D 1
+ATOM 6665 O OE2 . GLU Dxp A 59 ? 57.595 12.886 50.275 1 57.16 ? 286 D 1
+ATOM 6666 N N . ALA Dxp A 60 ? 59.5 7.809 51.832 1 56.41 ? 287 D 1
+ATOM 6667 C CA . ALA Dxp A 60 ? 60.568 7.098 51.109 1 56.32 ? 287 D 1
+ATOM 6668 C C . ALA Dxp A 60 ? 60.08 5.753 50.519 1 56.76 ? 287 D 1
+ATOM 6669 O O . ALA Dxp A 60 ? 60.239 5.481 49.315 1 56.77 ? 287 D 1
+ATOM 6670 C CB . ALA Dxp A 60 ? 61.726 6.872 52.032 1 56.04 ? 287 D 1
+ATOM 6671 N N . ALA Dxp A 61 ? 59.432 4.949 51.369 1 56.42 ? 288 D 1
+ATOM 6672 C CA . ALA Dxp A 61 ? 58.987 3.623 51.009 1 56.31 ? 288 D 1
+ATOM 6673 C C . ALA Dxp A 61 ? 57.981 3.564 49.845 1 56.28 ? 288 D 1
+ATOM 6674 O O . ALA Dxp A 61 ? 58.058 2.67 48.993 1 56.39 ? 288 D 1
+ATOM 6675 C CB . ALA Dxp A 61 ? 58.444 2.914 52.243 1 57.24 ? 288 D 1
+ATOM 6676 N N . VAL Dxp A 62 ? 57.039 4.511 49.821 1 55.55 ? 289 D 1
+ATOM 6677 C CA . VAL Dxp A 62 ? 56.044 4.633 48.734 1 53.93 ? 289 D 1
+ATOM 6678 C C . VAL Dxp A 62 ? 56.711 5.068 47.425 1 52.75 ? 289 D 1
+ATOM 6679 O O . VAL Dxp A 62 ? 56.388 4.578 46.347 1 52.16 ? 289 D 1
+ATOM 6680 C CB . VAL Dxp A 62 ? 54.934 5.664 49.113 1 54.11 ? 289 D 1
+ATOM 6681 C CG1 . VAL Dxp A 62 ? 53.788 5.636 48.109 1 53.31 ? 289 D 1
+ATOM 6682 C CG2 . VAL Dxp A 62 ? 54.426 5.381 50.458 1 53.73 ? 289 D 1
+ATOM 6683 N N . MET Dxp A 63 ? 57.661 5.982 47.544 1 52.11 ? 290 D 1
+ATOM 6684 C CA . MET Dxp A 63 ? 58.332 6.53 46.387 1 51.15 ? 290 D 1
+ATOM 6685 C C . MET Dxp A 63 ? 59.267 5.508 45.766 1 52.68 ? 290 D 1
+ATOM 6686 O O . MET Dxp A 63 ? 59.623 5.608 44.579 1 52.61 ? 290 D 1
+ATOM 6687 C CB . MET Dxp A 63 ? 59.097 7.77 46.788 1 51.1 ? 290 D 1
+ATOM 6688 C CG . MET Dxp A 63 ? 58.233 8.978 46.901 1 47.98 ? 290 D 1
+ATOM 6689 S SD . MET Dxp A 63 ? 59.342 10.341 47.098 1 46.72 ? 290 D 1
+ATOM 6690 C CE . MET Dxp A 63 ? 59.36 10.409 48.847 1 42.23 ? 290 D 1
+ATOM 6691 N N . LYS Dxp A 64 ? 59.674 4.536 46.593 1 54 ? 291 D 1
+ATOM 6692 C CA . LYS Dxp A 64 ? 60.437 3.342 46.136 1 54.11 ? 291 D 1
+ATOM 6693 C C . LYS Dxp A 64 ? 59.606 2.475 45.198 1 53.3 ? 291 D 1
+ATOM 6694 O O . LYS Dxp A 64 ? 60.125 1.997 44.197 1 53.85 ? 291 D 1
+ATOM 6695 C CB . LYS Dxp A 64 ? 61.002 2.56 47.336 1 54.34 ? 291 D 1
+ATOM 6696 C CG . LYS Dxp A 64 ? 62.207 3.301 47.977 1 54.41 ? 291 D 1
+ATOM 6697 C CD . LYS Dxp A 64 ? 62.718 2.658 49.267 1 54.82 ? 291 D 1
+ATOM 6698 C CE . LYS Dxp A 64 ? 64.018 3.337 49.714 1 56.36 ? 291 D 1
+ATOM 6699 N NZ . LYS Dxp A 64 ? 64.316 3.142 51.189 1 57.62 ? 291 D 1
+ATOM 6700 N N . GLU Dxp A 65 ? 58.308 2.342 45.501 1 52.97 ? 292 D 1
+ATOM 6701 C CA . GLU Dxp A 65 ? 57.303 1.664 44.646 1 52.36 ? 292 D 1
+ATOM 6702 C C . GLU Dxp A 65 ? 56.802 2.439 43.396 1 51.57 ? 292 D 1
+ATOM 6703 O O . GLU Dxp A 65 ? 56.304 1.821 42.449 1 52.49 ? 292 D 1
+ATOM 6704 C CB . GLU Dxp A 65 ? 56.058 1.275 45.464 1 52.38 ? 292 D 1
+ATOM 6705 C CG . GLU Dxp A 65 ? 56.325 0.873 46.903 1 54.76 ? 292 D 1
+ATOM 6706 N N . ILE Dxp A 66 ? 56.866 3.768 43.372 1 49.55 ? 293 D 1
+ATOM 6707 C CA . ILE Dxp A 66 ? 56.303 4.428 42.193 1 48.08 ? 293 D 1
+ATOM 6708 C C . ILE Dxp A 66 ? 57.355 4.894 41.217 1 47.57 ? 293 D 1
+ATOM 6709 O O . ILE Dxp A 66 ? 58.379 5.459 41.62 1 48.23 ? 293 D 1
+ATOM 6710 C CB . ILE Dxp A 66 ? 55.212 5.525 42.514 1 48.29 ? 293 D 1
+ATOM 6711 C CG1 . ILE Dxp A 66 ? 55.748 6.675 43.366 1 46.69 ? 293 D 1
+ATOM 6712 C CG2 . ILE Dxp A 66 ? 53.979 4.87 43.172 1 48.48 ? 293 D 1
+ATOM 6713 C CD1 . ILE Dxp A 66 ? 54.653 7.398 44.141 1 46.99 ? 293 D 1
+ATOM 6714 N N . LYS Dxp A 67 ? 57.115 4.632 39.934 1 46 ? 294 D 1
+ATOM 6715 C CA . LYS Dxp A 67 ? 57.946 5.18 38.885 1 45.07 ? 294 D 1
+ATOM 6716 C C . LYS Dxp A 67 ? 57.116 5.436 37.608 1 43.39 ? 294 D 1
+ATOM 6717 O O . LYS Dxp A 67 ? 56.392 4.555 37.162 1 44.56 ? 294 D 1
+ATOM 6718 C CB . LYS Dxp A 67 ? 59.145 4.236 38.594 1 46.5 ? 294 D 1
+ATOM 6719 N N . HIS Dxp A 68 ? 57.252 6.62 37.01 1 40.32 ? 295 D 1
+ATOM 6720 C CA . HIS Dxp A 68 ? 56.466 7.02 35.859 1 36.8 ? 295 D 1
+ATOM 6721 C C . HIS Dxp A 68 ? 57.147 8.276 35.331 1 36.08 ? 295 D 1
+ATOM 6722 O O . HIS Dxp A 68 ? 57.658 9.026 36.127 1 35.52 ? 295 D 1
+ATOM 6723 C CB . HIS Dxp A 68 ? 54.98 7.312 36.281 1 36.86 ? 295 D 1
+ATOM 6724 C CG . HIS Dxp A 68 ? 54.126 7.78 35.149 1 32.78 ? 295 D 1
+ATOM 6725 N ND1 . HIS Dxp A 68 ? 53.273 6.939 34.473 1 32.5 ? 295 D 1
+ATOM 6726 C CD2 . HIS Dxp A 68 ? 54.111 8.956 34.477 1 31.28 ? 295 D 1
+ATOM 6727 C CE1 . HIS Dxp A 68 ? 52.714 7.596 33.472 1 33.46 ? 295 D 1
+ATOM 6728 N NE2 . HIS Dxp A 68 ? 53.242 8.81 33.425 1 33.22 ? 295 D 1
+ATOM 6729 N N . PRO Dxp A 69 ? 57.206 8.495 33.986 1 35.9 ? 296 D 1
+ATOM 6730 C CA . PRO Dxp A 69 ? 57.799 9.749 33.402 1 35.91 ? 296 D 1
+ATOM 6731 C C . PRO Dxp A 69 ? 57.241 11.131 33.892 1 35.86 ? 296 D 1
+ATOM 6732 O O . PRO Dxp A 69 ? 57.908 12.21 33.742 1 33.75 ? 296 D 1
+ATOM 6733 C CB . PRO Dxp A 69 ? 57.595 9.595 31.882 1 35.63 ? 296 D 1
+ATOM 6734 C CG . PRO Dxp A 69 ? 56.819 8.354 31.696 1 37.05 ? 296 D 1
+ATOM 6735 C CD . PRO Dxp A 69 ? 56.783 7.541 32.948 1 34.84 ? 296 D 1
+ATOM 6736 N N . ASN Dxp A 70 ? 56.043 11.094 34.493 1 35.95 ? 297 D 1
+ATOM 6737 C CA . ASN Dxp A 70 ? 55.396 12.315 34.961 1 34.17 ? 297 D 1
+ATOM 6738 C C . ASN Dxp A 70 ? 55.114 12.233 36.424 1 34.36 ? 297 D 1
+ATOM 6739 O O . ASN Dxp A 70 ? 54.165 12.885 36.94 1 33.52 ? 297 D 1
+ATOM 6740 C CB . ASN Dxp A 70 ? 54.12 12.569 34.199 1 33.83 ? 297 D 1
+ATOM 6741 C CG . ASN Dxp A 70 ? 54.329 12.561 32.737 1 31.76 ? 297 D 1
+ATOM 6742 O OD1 . ASN Dxp A 70 ? 53.802 11.686 32.051 1 29.75 ? 297 D 1
+ATOM 6743 N ND2 . ASN Dxp A 70 ? 55.105 13.526 32.229 1 29.96 ? 297 D 1
+ATOM 6744 N N . LEU Dxp A 71 ? 55.905 11.392 37.083 1 33.5 ? 298 D 1
+ATOM 6745 C CA . LEU Dxp A 71 ? 56.003 11.469 38.527 1 34.03 ? 298 D 1
+ATOM 6746 C C . LEU Dxp A 71 ? 57.426 11.851 38.922 1 34.52 ? 298 D 1
+ATOM 6747 O O . LEU Dxp A 71 ? 58.357 11.501 38.256 1 33.71 ? 298 D 1
+ATOM 6748 C CB . LEU Dxp A 71 ? 55.487 10.215 39.179 1 33.82 ? 298 D 1
+ATOM 6749 C CG . LEU Dxp A 71 ? 53.967 10.145 39.248 1 33.77 ? 298 D 1
+ATOM 6750 C CD1 . LEU Dxp A 71 ? 53.599 8.721 39.39 1 34.22 ? 298 D 1
+ATOM 6751 C CD2 . LEU Dxp A 71 ? 53.389 10.979 40.449 1 34.99 ? 298 D 1
+ATOM 6752 N N . VAL Dxp A 72 ? 57.585 12.696 39.928 1 36.68 ? 299 D 1
+ATOM 6753 C CA . VAL Dxp A 72 ? 58.931 13.215 40.228 1 38.88 ? 299 D 1
+ATOM 6754 C C . VAL Dxp A 72 ? 59.856 12.001 40.654 1 40.53 ? 299 D 1
+ATOM 6755 O O . VAL Dxp A 72 ? 59.541 11.227 41.576 1 39.07 ? 299 D 1
+ATOM 6756 C CB . VAL Dxp A 72 ? 58.87 14.428 41.24 1 38.67 ? 299 D 1
+ATOM 6757 C CG1 . VAL Dxp A 72 ? 58.423 13.974 42.618 1 37.38 ? 299 D 1
+ATOM 6758 C CG2 . VAL Dxp A 72 ? 60.178 15.15 41.326 1 39.03 ? 299 D 1
+ATOM 6759 N N . GLN Dxp A 73 ? 60.956 11.834 39.93 1 42.21 ? 300 D 1
+ATOM 6760 C CA . GLN Dxp A 73 ? 61.809 10.644 40.056 1 45.4 ? 300 D 1
+ATOM 6761 C C . GLN Dxp A 73 ? 62.615 10.654 41.339 1 44.96 ? 300 D 1
+ATOM 6762 O O . GLN Dxp A 73 ? 63.486 11.532 41.56 1 44.97 ? 300 D 1
+ATOM 6763 C CB . GLN Dxp A 73 ? 62.739 10.529 38.829 1 44.51 ? 300 D 1
+ATOM 6764 C CG . GLN Dxp A 73 ? 63.845 9.491 38.932 1 47.77 ? 300 D 1
+ATOM 6765 C CD . GLN Dxp A 73 ? 64.745 9.502 37.683 1 49.47 ? 300 D 1
+ATOM 6766 O OE1 . GLN Dxp A 73 ? 64.569 10.345 36.784 1 57.37 ? 300 D 1
+ATOM 6767 N NE2 . GLN Dxp A 73 ? 65.72 8.585 37.629 1 52.46 ? 300 D 1
+ATOM 6768 N N . LEU Dxp A 74 ? 62.296 9.691 42.19 1 46.35 ? 301 D 1
+ATOM 6769 C CA . LEU Dxp A 74 ? 63.139 9.333 43.335 1 47.44 ? 301 D 1
+ATOM 6770 C C . LEU Dxp A 74 ? 64.514 8.831 42.88 1 48.68 ? 301 D 1
+ATOM 6771 O O . LEU Dxp A 74 ? 64.584 7.866 42.108 1 48.04 ? 301 D 1
+ATOM 6772 C CB . LEU Dxp A 74 ? 62.47 8.238 44.155 1 47.25 ? 301 D 1
+ATOM 6773 C CG . LEU Dxp A 74 ? 63.349 7.759 45.305 1 47.74 ? 301 D 1
+ATOM 6774 C CD1 . LEU Dxp A 74 ? 63.604 8.867 46.328 1 44.42 ? 301 D 1
+ATOM 6775 C CD2 . LEU Dxp A 74 ? 62.736 6.492 45.938 1 51.13 ? 301 D 1
+ATOM 6776 N N . LEU Dxp A 75 ? 65.586 9.492 43.355 1 50.09 ? 302 D 1
+ATOM 6777 C CA . LEU Dxp A 75 ? 66.966 9.137 43.008 1 51.86 ? 302 D 1
+ATOM 6778 C C . LEU Dxp A 75 ? 67.688 8.283 44.08 1 53.53 ? 302 D 1
+ATOM 6779 O O . LEU Dxp A 75 ? 68.47 7.388 43.74 1 53.01 ? 302 D 1
+ATOM 6780 C CB . LEU Dxp A 75 ? 67.803 10.379 42.67 1 51.77 ? 302 D 1
+ATOM 6781 C CG . LEU Dxp A 75 ? 67.438 11.183 41.406 1 51.3 ? 302 D 1
+ATOM 6782 C CD1 . LEU Dxp A 75 ? 68.294 12.449 41.335 1 46.72 ? 302 D 1
+ATOM 6783 C CD2 . LEU Dxp A 75 ? 67.564 10.356 40.15 1 50.35 ? 302 D 1
+ATOM 6784 N N . GLY Dxp A 76 ? 67.399 8.564 45.346 1 55.5 ? 303 D 1
+ATOM 6785 C CA . GLY Dxp A 76 ? 68.052 7.931 46.467 1 59.38 ? 303 D 1
+ATOM 6786 C C . GLY Dxp A 76 ? 67.553 8.389 47.827 1 62.14 ? 303 D 1
+ATOM 6787 O O . GLY Dxp A 76 ? 66.791 9.365 47.936 1 62.38 ? 303 D 1
+ATOM 6788 N N . VAL Dxp A 77 ? 67.97 7.667 48.869 1 64.52 ? 304 D 1
+ATOM 6789 C CA . VAL Dxp A 77 ? 67.654 8.03 50.265 1 66.86 ? 304 D 1
+ATOM 6790 C C . VAL Dxp A 77 ? 68.853 7.949 51.228 1 68.52 ? 304 D 1
+ATOM 6791 O O . VAL Dxp A 77 ? 69.92 7.436 50.868 1 68.84 ? 304 D 1
+ATOM 6792 C CB . VAL Dxp A 77 ? 66.534 7.16 50.86 1 66.62 ? 304 D 1
+ATOM 6793 C CG1 . VAL Dxp A 77 ? 65.238 7.349 50.094 1 67.11 ? 304 D 1
+ATOM 6794 C CG2 . VAL Dxp A 77 ? 66.969 5.696 50.925 1 66.3 ? 304 D 1
+ATOM 6795 N N . CYS Dxp A 78 ? 68.646 8.483 52.441 1 70.27 ? 305 D 1
+ATOM 6796 C CA . CYS Dxp A 78 ? 69.542 8.311 53.59 1 71.67 ? 305 D 1
+ATOM 6797 C C . CYS Dxp A 78 ? 68.724 8.076 54.855 1 72.93 ? 305 D 1
+ATOM 6798 O O . CYS Dxp A 78 ? 68.366 9.026 55.559 1 73.8 ? 305 D 1
+ATOM 6799 C CB . CYS Dxp A 78 ? 70.448 9.52 53.784 1 70.97 ? 305 D 1
+ATOM 6800 S SG . CYS Dxp A 78 ? 71.556 9.854 52.412 1 73.1 ? 305 D 1
+ATOM 6801 N N . THR Dxp A 79 ? 68.442 6.806 55.138 1 74.31 ? 306 D 1
+ATOM 6802 C CA . THR Dxp A 79 ? 67.668 6.398 56.313 1 75.47 ? 306 D 1
+ATOM 6803 C C . THR Dxp A 79 ? 68.453 5.586 57.399 1 76.13 ? 306 D 1
+ATOM 6804 O O . THR Dxp A 79 ? 67.844 4.907 58.251 1 75.69 ? 306 D 1
+ATOM 6805 C CB . THR Dxp A 79 ? 66.441 5.597 55.85 1 75.67 ? 306 D 1
+ATOM 6806 O OG1 . THR Dxp A 79 ? 66.859 4.585 54.92 1 75.56 ? 306 D 1
+ATOM 6807 C CG2 . THR Dxp A 79 ? 65.435 6.529 55.182 1 76.39 ? 306 D 1
+ATOM 6808 N N . ARG Dxp A 80 ? 69.79 5.665 57.37 1 76.8 ? 307 D 1
+ATOM 6809 C CA . ARG Dxp A 80 ? 70.653 4.828 58.237 1 77.41 ? 307 D 1
+ATOM 6810 C C . ARG Dxp A 80 ? 71.22 5.582 59.456 1 77.58 ? 307 D 1
+ATOM 6811 O O . ARG Dxp A 80 ? 71.301 5.035 60.555 1 78.31 ? 307 D 1
+ATOM 6812 C CB . ARG Dxp A 80 ? 71.791 4.18 57.427 1 77.62 ? 307 D 1
+ATOM 6813 N N . GLU Dxp A 81 ? 71.623 6.828 59.259 1 77.23 ? 308 D 1
+ATOM 6814 C CA . GLU Dxp A 81 ? 71.985 7.702 60.37 1 77.03 ? 308 D 1
+ATOM 6815 C C . GLU Dxp A 81 ? 71.45 9.116 60.08 1 76.75 ? 308 D 1
+ATOM 6816 O O . GLU Dxp A 81 ? 71.56 9.616 58.944 1 76.68 ? 308 D 1
+ATOM 6817 C CB . GLU Dxp A 81 ? 73.51 7.716 60.616 1 77.02 ? 308 D 1
+ATOM 6818 N N . PRO Dxp A 82 ? 70.827 9.747 61.09 1 76.38 ? 309 D 1
+ATOM 6819 C CA . PRO Dxp A 82 ? 70.469 11.169 60.94 1 75.85 ? 309 D 1
+ATOM 6820 C C . PRO Dxp A 82 ? 71.691 12.046 60.602 1 75.01 ? 309 D 1
+ATOM 6821 O O . PRO Dxp A 82 ? 72.751 11.903 61.238 1 75.69 ? 309 D 1
+ATOM 6822 C CB . PRO Dxp A 82 ? 69.862 11.528 62.303 1 76.34 ? 309 D 1
+ATOM 6823 C CG . PRO Dxp A 82 ? 69.353 10.173 62.856 1 76.69 ? 309 D 1
+ATOM 6824 C CD . PRO Dxp A 82 ? 70.383 9.179 62.382 1 76.24 ? 309 D 1
+ATOM 6825 N N . PRO Dxp A 83 ? 71.555 12.97 59.617 1 73.79 ? 310 D 1
+ATOM 6826 C CA . PRO Dxp A 83 ? 70.319 13.415 58.938 1 71.55 ? 310 D 1
+ATOM 6827 C C . PRO Dxp A 83 ? 69.718 12.424 57.949 1 69.36 ? 310 D 1
+ATOM 6828 O O . PRO Dxp A 83 ? 70.445 11.763 57.215 1 69.94 ? 310 D 1
+ATOM 6829 C CB . PRO Dxp A 83 ? 70.753 14.692 58.219 1 71.84 ? 310 D 1
+ATOM 6830 C CG . PRO Dxp A 83 ? 72.253 14.528 57.994 1 73.53 ? 310 D 1
+ATOM 6831 C CD . PRO Dxp A 83 ? 72.767 13.665 59.109 1 73.84 ? 310 D 1
+ATOM 6832 N N . PHE Dxp A 84 ? 68.389 12.321 57.959 1 66.94 ? 311 D 1
+ATOM 6833 C CA . PHE Dxp A 84 ? 67.625 11.626 56.903 1 64.6 ? 311 D 1
+ATOM 6834 C C . PHE Dxp A 84 ? 67.456 12.495 55.641 1 61.26 ? 311 D 1
+ATOM 6835 O O . PHE Dxp A 84 ? 67.245 13.723 55.726 1 60.04 ? 311 D 1
+ATOM 6836 C CB . PHE Dxp A 84 ? 66.252 11.195 57.423 1 65.57 ? 311 D 1
+ATOM 6837 C CG . PHE Dxp A 84 ? 66.321 10.273 58.61 1 68.51 ? 311 D 1
+ATOM 6838 C CD1 . PHE Dxp A 84 ? 66.264 10.777 59.908 1 70.34 ? 311 D 1
+ATOM 6839 C CD2 . PHE Dxp A 84 ? 66.45 8.892 58.433 1 71.63 ? 311 D 1
+ATOM 6840 C CE1 . PHE Dxp A 84 ? 66.314 9.915 61.017 1 72.54 ? 311 D 1
+ATOM 6841 C CE2 . PHE Dxp A 84 ? 66.513 8.019 59.539 1 72.35 ? 311 D 1
+ATOM 6842 C CZ . PHE Dxp A 84 ? 66.449 8.535 60.831 1 70.65 ? 311 D 1
+ATOM 6843 N N . TYR Dxp A 85 ? 67.589 11.845 54.488 1 57.44 ? 312 D 1
+ATOM 6844 C CA . TYR Dxp A 85 ? 67.461 12.499 53.187 1 54.34 ? 312 D 1
+ATOM 6845 C C . TYR Dxp A 85 ? 66.501 11.706 52.361 1 52.62 ? 312 D 1
+ATOM 6846 O O . TYR Dxp A 85 ? 66.448 10.495 52.5 1 53.01 ? 312 D 1
+ATOM 6847 C CB . TYR Dxp A 85 ? 68.775 12.535 52.409 1 53.49 ? 312 D 1
+ATOM 6848 C CG . TYR Dxp A 85 ? 69.851 13.475 52.903 1 52.27 ? 312 D 1
+ATOM 6849 C CD1 . TYR Dxp A 85 ? 71.069 13.56 52.223 1 52.45 ? 312 D 1
+ATOM 6850 C CD2 . TYR Dxp A 85 ? 69.677 14.269 54.035 1 51.38 ? 312 D 1
+ATOM 6851 C CE1 . TYR Dxp A 85 ? 72.103 14.396 52.667 1 50.7 ? 312 D 1
+ATOM 6852 C CE2 . TYR Dxp A 85 ? 70.694 15.108 54.477 1 52.19 ? 312 D 1
+ATOM 6853 C CZ . TYR Dxp A 85 ? 71.91 15.154 53.79 1 51.62 ? 312 D 1
+ATOM 6854 O OH . TYR Dxp A 85 ? 72.913 15.988 54.214 1 51.7 ? 312 D 1
+ATOM 6855 N N . ILE Dxp A 86 ? 65.718 12.394 51.527 1 50.39 ? 313 D 1
+ATOM 6856 C CA . ILE Dxp A 86 ? 65.111 11.772 50.324 1 48.28 ? 313 D 1
+ATOM 6857 C C . ILE Dxp A 86 ? 65.591 12.642 49.2 1 46.19 ? 313 D 1
+ATOM 6858 O O . ILE Dxp A 86 ? 65.641 13.84 49.353 1 45.81 ? 313 D 1
+ATOM 6859 C CB . ILE Dxp A 86 ? 63.58 11.714 50.371 1 48.5 ? 313 D 1
+ATOM 6860 C CG1 . ILE Dxp A 86 ? 63.174 10.758 51.452 1 49.81 ? 313 D 1
+ATOM 6861 C CG2 . ILE Dxp A 86 ? 62.965 11.227 49.042 1 48.15 ? 313 D 1
+ATOM 6862 C CD1 . ILE Dxp A 86 ? 61.771 10.339 51.288 1 56.24 ? 313 D 1
+ATOM 6863 N N . ILE Dxp A 87 ? 66.006 12.036 48.105 1 44.26 ? 314 D 1
+ATOM 6864 C CA . ILE Dxp A 87 ? 66.67 12.786 47.053 1 42.91 ? 314 D 1
+ATOM 6865 C C . ILE Dxp A 87 ? 65.963 12.539 45.741 1 42.1 ? 314 D 1
+ATOM 6866 O O . ILE Dxp A 87 ? 65.837 11.376 45.312 1 40.45 ? 314 D 1
+ATOM 6867 C CB . ILE Dxp A 87 ? 68.189 12.407 46.907 1 43.22 ? 314 D 1
+ATOM 6868 C CG1 . ILE Dxp A 87 ? 68.99 12.906 48.133 1 43.33 ? 314 D 1
+ATOM 6869 C CG2 . ILE Dxp A 87 ? 68.748 12.937 45.604 1 40.17 ? 314 D 1
+ATOM 6870 C CD1 . ILE Dxp A 87 ? 69.873 11.849 48.811 1 41.11 ? 314 D 1
+ATOM 6871 N N . THR Dxp A 88 ? 65.495 13.64 45.119 1 40.49 ? 315 D 1
+ATOM 6872 C CA . THR Dxp A 88 ? 64.856 13.536 43.797 1 38.95 ? 315 D 1
+ATOM 6873 C C . THR Dxp A 88 ? 65.649 14.373 42.862 1 37.6 ? 315 D 1
+ATOM 6874 O O . THR Dxp A 88 ? 66.455 15.192 43.288 1 36.13 ? 315 D 1
+ATOM 6875 C CB . THR Dxp A 88 ? 63.341 14.038 43.772 1 38.67 ? 315 D 1
+ATOM 6876 O OG1 . THR Dxp A 88 ? 63.295 15.44 44.108 1 39.36 ? 315 D 1
+ATOM 6877 C CG2 . THR Dxp A 88 ? 62.489 13.239 44.727 1 34.54 ? 315 D 1
+ATOM 6878 N N . GLU Dxp A 89 ? 65.401 14.13 41.58 1 36.61 ? 316 D 1
+ATOM 6879 C CA . GLU Dxp A 89 ? 65.644 15.063 40.536 1 36.27 ? 316 D 1
+ATOM 6880 C C . GLU Dxp A 89 ? 65.113 16.493 40.871 1 37.45 ? 316 D 1
+ATOM 6881 O O . GLU Dxp A 89 ? 64.168 16.713 41.645 1 38.06 ? 316 D 1
+ATOM 6882 C CB . GLU Dxp A 89 ? 65.006 14.546 39.243 1 36.07 ? 316 D 1
+ATOM 6883 C CG . GLU Dxp A 89 ? 63.514 14.839 39.18 1 37.03 ? 316 D 1
+ATOM 6884 C CD . GLU Dxp A 89 ? 62.827 14.257 37.997 1 39.84 ? 316 D 1
+ATOM 6885 O OE1 . GLU Dxp A 89 ? 61.831 13.562 38.227 1 42.05 ? 316 D 1
+ATOM 6886 O OE2 . GLU Dxp A 89 ? 63.253 14.483 36.849 1 37.58 ? 316 D 1
+ATOM 6887 N N . PHE Dxp A 90 ? 65.755 17.46 40.261 1 38.46 ? 317 D 1
+ATOM 6888 C CA . PHE Dxp A 90 ? 65.499 18.836 40.501 1 39.59 ? 317 D 1
+ATOM 6889 C C . PHE Dxp A 90 ? 64.882 19.302 39.199 1 39.77 ? 317 D 1
+ATOM 6890 O O . PHE Dxp A 90 ? 65.438 19.049 38.144 1 40.24 ? 317 D 1
+ATOM 6891 C CB . PHE Dxp A 90 ? 66.817 19.555 40.732 1 38.63 ? 317 D 1
+ATOM 6892 C CG . PHE Dxp A 90 ? 66.705 21.047 40.608 1 39.82 ? 317 D 1
+ATOM 6893 C CD1 . PHE Dxp A 90 ? 66.36 21.823 41.727 1 39.15 ? 317 D 1
+ATOM 6894 C CD2 . PHE Dxp A 90 ? 66.944 21.672 39.375 1 36.67 ? 317 D 1
+ATOM 6895 C CE1 . PHE Dxp A 90 ? 66.251 23.209 41.616 1 37.84 ? 317 D 1
+ATOM 6896 C CE2 . PHE Dxp A 90 ? 66.827 23.019 39.259 1 38.64 ? 317 D 1
+ATOM 6897 C CZ . PHE Dxp A 90 ? 66.475 23.808 40.403 1 37.57 ? 317 D 1
+ATOM 6898 N N . MET Dxp A 91 ? 63.736 19.963 39.26 1 40.07 ? 318 D 1
+ATOM 6899 C CA . MET Dxp A 91 ? 63.043 20.365 38.022 1 40.06 ? 318 D 1
+ATOM 6900 C C . MET Dxp A 91 ? 63.336 21.794 37.71 1 39.91 ? 318 D 1
+ATOM 6901 O O . MET Dxp A 91 ? 63.034 22.679 38.496 1 40.28 ? 318 D 1
+ATOM 6902 C CB . MET Dxp A 91 ? 61.552 20.075 38.131 1 40.27 ? 318 D 1
+ATOM 6903 C CG . MET Dxp A 91 ? 61.319 18.564 38.292 1 40.09 ? 318 D 1
+ATOM 6904 S SD . MET Dxp A 91 ? 61.133 17.726 36.715 1 43.31 ? 318 D 1
+ATOM 6905 C CE . MET Dxp A 91 ? 62.83 17.644 36.204 1 48.36 ? 318 D 1
+ATOM 6906 N N . THR Dxp A 92 ? 63.953 22.014 36.562 1 40.21 ? 319 D 1
+ATOM 6907 C CA . THR Dxp A 92 ? 64.518 23.315 36.223 1 40.13 ? 319 D 1
+ATOM 6908 C C . THR Dxp A 92 ? 63.568 24.501 36.393 1 40.28 ? 319 D 1
+ATOM 6909 O O . THR Dxp A 92 ? 63.997 25.572 36.851 1 39.8 ? 319 D 1
+ATOM 6910 C CB . THR Dxp A 92 ? 65.094 23.273 34.799 1 40.6 ? 319 D 1
+ATOM 6911 O OG1 . THR Dxp A 92 ? 66.2 22.364 34.811 1 43.04 ? 319 D 1
+ATOM 6912 C CG2 . THR Dxp A 92 ? 65.589 24.625 34.351 1 39.9 ? 319 D 1
+ATOM 6913 N N . TYR Dxp A 93 ? 62.283 24.345 36.046 1 39.22 ? 320 D 1
+ATOM 6914 C CA . TYR Dxp A 93 ? 61.441 25.543 36.069 1 37.66 ? 320 D 1
+ATOM 6915 C C . TYR Dxp A 93 ? 60.588 25.697 37.338 1 36.05 ? 320 D 1
+ATOM 6916 O O . TYR Dxp A 93 ? 59.826 26.639 37.454 1 35.65 ? 320 D 1
+ATOM 6917 C CB . TYR Dxp A 93 ? 60.663 25.672 34.774 1 38.96 ? 320 D 1
+ATOM 6918 C CG . TYR Dxp A 93 ? 61.58 25.958 33.62 1 41 ? 320 D 1
+ATOM 6919 C CD1 . TYR Dxp A 93 ? 62.073 24.934 32.829 1 43.17 ? 320 D 1
+ATOM 6920 C CD2 . TYR Dxp A 93 ? 62.005 27.26 33.344 1 43.93 ? 320 D 1
+ATOM 6921 C CE1 . TYR Dxp A 93 ? 62.96 25.184 31.767 1 43.68 ? 320 D 1
+ATOM 6922 C CE2 . TYR Dxp A 93 ? 62.885 27.524 32.288 1 44.09 ? 320 D 1
+ATOM 6923 C CZ . TYR Dxp A 93 ? 63.348 26.475 31.52 1 44.79 ? 320 D 1
+ATOM 6924 O OH . TYR Dxp A 93 ? 64.217 26.725 30.486 1 48.44 ? 320 D 1
+ATOM 6925 N N . GLY Dxp A 94 ? 60.701 24.762 38.28 1 33.71 ? 321 D 1
+ATOM 6926 C CA . GLY Dxp A 94 ? 60.034 24.932 39.574 1 30.57 ? 321 D 1
+ATOM 6927 C C . GLY Dxp A 94 ? 58.584 24.495 39.537 1 29.72 ? 321 D 1
+ATOM 6928 O O . GLY Dxp A 94 ? 58.187 23.773 38.636 1 28.52 ? 321 D 1
+ATOM 6929 N N . ASN Dxp A 95 ? 57.778 24.953 40.502 1 28.5 ? 322 D 1
+ATOM 6930 C CA . ASN Dxp A 95 ? 56.386 24.517 40.572 1 27.91 ? 322 D 1
+ATOM 6931 C C . ASN Dxp A 95 ? 55.512 25.136 39.441 1 26.75 ? 322 D 1
+ATOM 6932 O O . ASN Dxp A 95 ? 55.729 26.285 39.01 1 26.29 ? 322 D 1
+ATOM 6933 C CB . ASN Dxp A 95 ? 55.778 24.728 41.972 1 26.6 ? 322 D 1
+ATOM 6934 C CG . ASN Dxp A 95 ? 55.423 26.157 42.216 1 27.61 ? 322 D 1
+ATOM 6935 O OD1 . ASN Dxp A 95 ? 56.159 26.889 42.866 1 31.99 ? 322 D 1
+ATOM 6936 N ND2 . ASN Dxp A 95 ? 54.321 26.577 41.672 1 22.04 ? 322 D 1
+ATOM 6937 N N . LEU Dxp A 96 ? 54.565 24.339 38.944 1 25.53 ? 323 D 1
+ATOM 6938 C CA . LEU Dxp A 96 ? 53.755 24.736 37.811 1 24.37 ? 323 D 1
+ATOM 6939 C C . LEU Dxp A 96 ? 52.88 25.985 38.087 1 25.49 ? 323 D 1
+ATOM 6940 O O . LEU Dxp A 96 ? 52.57 26.717 37.167 1 27.32 ? 323 D 1
+ATOM 6941 C CB . LEU Dxp A 96 ? 52.905 23.565 37.402 1 23.76 ? 323 D 1
+ATOM 6942 C CG . LEU Dxp A 96 ? 51.868 23.711 36.291 1 24.1 ? 323 D 1
+ATOM 6943 C CD1 . LEU Dxp A 96 ? 52.526 23.814 34.906 1 19.4 ? 323 D 1
+ATOM 6944 C CD2 . LEU Dxp A 96 ? 50.772 22.588 36.391 1 23.6 ? 323 D 1
+ATOM 6945 N N . LEU Dxp A 97 ? 52.486 26.243 39.331 1 24.9 ? 324 D 1
+ATOM 6946 C CA . LEU Dxp A 97 ? 51.665 27.381 39.612 1 25.06 ? 324 D 1
+ATOM 6947 C C . LEU Dxp A 97 ? 52.376 28.709 39.268 1 25.41 ? 324 D 1
+ATOM 6948 O O . LEU Dxp A 97 ? 51.801 29.604 38.651 1 24.21 ? 324 D 1
+ATOM 6949 C CB . LEU Dxp A 97 ? 51.235 27.362 41.089 1 24.75 ? 324 D 1
+ATOM 6950 C CG . LEU Dxp A 97 ? 50.2 28.423 41.537 1 25.15 ? 324 D 1
+ATOM 6951 C CD1 . LEU Dxp A 97 ? 48.963 28.362 40.622 1 19.37 ? 324 D 1
+ATOM 6952 C CD2 . LEU Dxp A 97 ? 49.815 28.277 43.031 1 23.29 ? 324 D 1
+ATOM 6953 N N . ASP Dxp A 98 ? 53.596 28.855 39.739 1 26.02 ? 325 D 1
+ATOM 6954 C CA . ASP Dxp A 98 ? 54.325 30.076 39.497 1 27.97 ? 325 D 1
+ATOM 6955 C C . ASP Dxp A 98 ? 54.736 30.111 38.068 1 27.82 ? 325 D 1
+ATOM 6956 O O . ASP Dxp A 98 ? 54.835 31.164 37.471 1 29.04 ? 325 D 1
+ATOM 6957 C CB . ASP Dxp A 98 ? 55.535 30.185 40.403 1 28.68 ? 325 D 1
+ATOM 6958 C CG . ASP Dxp A 98 ? 55.143 30.209 41.861 1 29.85 ? 325 D 1
+ATOM 6959 O OD1 . ASP Dxp A 98 ? 54.141 30.867 42.252 1 33.93 ? 325 D 1
+ATOM 6960 O OD2 . ASP Dxp A 98 ? 55.82 29.536 42.6 1 31.11 ? 325 D 1
+ATOM 6961 N N . TYR Dxp A 99 ? 54.941 28.948 37.506 1 27.58 ? 326 D 1
+ATOM 6962 C CA . TYR Dxp A 99 ? 55.311 28.874 36.11 1 27.27 ? 326 D 1
+ATOM 6963 C C . TYR Dxp A 99 ? 54.167 29.449 35.203 1 26.98 ? 326 D 1
+ATOM 6964 O O . TYR Dxp A 99 ? 54.393 30.318 34.378 1 27.31 ? 326 D 1
+ATOM 6965 C CB . TYR Dxp A 99 ? 55.688 27.416 35.763 1 25.49 ? 326 D 1
+ATOM 6966 C CG . TYR Dxp A 99 ? 56.131 27.232 34.359 1 25.63 ? 326 D 1
+ATOM 6967 C CD1 . TYR Dxp A 99 ? 57.416 27.594 33.942 1 24.9 ? 326 D 1
+ATOM 6968 C CD2 . TYR Dxp A 99 ? 55.269 26.743 33.411 1 25.44 ? 326 D 1
+ATOM 6969 C CE1 . TYR Dxp A 99 ? 57.793 27.46 32.634 1 23.49 ? 326 D 1
+ATOM 6970 C CE2 . TYR Dxp A 99 ? 55.663 26.59 32.102 1 24.62 ? 326 D 1
+ATOM 6971 C CZ . TYR Dxp A 99 ? 56.929 26.941 31.737 1 25.25 ? 326 D 1
+ATOM 6972 O OH . TYR Dxp A 99 ? 57.322 26.754 30.435 1 29.86 ? 326 D 1
+ATOM 6973 N N . LEU Dxp A 100 ? 52.947 28.966 35.345 1 26.77 ? 327 D 1
+ATOM 6974 C CA . LEU Dxp A 100 ? 51.828 29.534 34.59 1 26.4 ? 327 D 1
+ATOM 6975 C C . LEU Dxp A 100 ? 51.654 31.062 34.787 1 26.8 ? 327 D 1
+ATOM 6976 O O . LEU Dxp A 100 ? 51.372 31.808 33.831 1 26.52 ? 327 D 1
+ATOM 6977 C CB . LEU Dxp A 100 ? 50.557 28.817 34.95 1 26.21 ? 327 D 1
+ATOM 6978 C CG . LEU Dxp A 100 ? 50.438 27.34 34.573 1 28.52 ? 327 D 1
+ATOM 6979 C CD1 . LEU Dxp A 100 ? 49.259 26.696 35.316 1 25.43 ? 327 D 1
+ATOM 6980 C CD2 . LEU Dxp A 100 ? 50.275 27.249 33.085 1 29.62 ? 327 D 1
+ATOM 6981 N N . ARG Dxp A 101 ? 51.845 31.533 36.017 1 26.8 ? 328 D 1
+ATOM 6982 C CA . ARG Dxp A 101 ? 51.638 32.927 36.34 1 26.97 ? 328 D 1
+ATOM 6983 C C . ARG Dxp A 101 ? 52.663 33.802 35.664 1 28.01 ? 328 D 1
+ATOM 6984 O O . ARG Dxp A 101 ? 52.339 34.848 35.077 1 29.15 ? 328 D 1
+ATOM 6985 C CB . ARG Dxp A 101 ? 51.666 33.126 37.863 1 28.23 ? 328 D 1
+ATOM 6986 C CG . ARG Dxp A 101 ? 50.455 32.546 38.562 1 26.47 ? 328 D 1
+ATOM 6987 C CD . ARG Dxp A 101 ? 50.549 32.728 40.072 1 24.08 ? 328 D 1
+ATOM 6988 N NE . ARG Dxp A 101 ? 49.296 32.305 40.678 1 26.13 ? 328 D 1
+ATOM 6989 C CZ . ARG Dxp A 101 ? 49.039 32.25 41.984 1 29.18 ? 328 D 1
+ATOM 6990 N NH1 . ARG Dxp A 101 ? 49.983 32.573 42.931 1 22.45 ? 328 D 1
+ATOM 6991 N NH2 . ARG Dxp A 101 ? 47.806 31.88 42.344 1 23.19 ? 328 D 1
+ATOM 6992 N N . GLU Dxp A 102 ? 53.892 33.309 35.655 1 28.54 ? 329 D 1
+ATOM 6993 C CA . GLU Dxp A 102 ? 55.054 34.045 35.16 1 28.9 ? 329 D 1
+ATOM 6994 C C . GLU Dxp A 102 ? 55.474 33.842 33.728 1 27.46 ? 329 D 1
+ATOM 6995 O O . GLU Dxp A 102 ? 56.348 34.53 33.222 1 28.31 ? 329 D 1
+ATOM 6996 C CB . GLU Dxp A 102 ? 56.242 33.74 36.062 1 29.22 ? 329 D 1
+ATOM 6997 C CG . GLU Dxp A 102 ? 56.068 34.232 37.45 1 28.16 ? 329 D 1
+ATOM 6998 C CD . GLU Dxp A 102 ? 57.017 33.541 38.417 1 33.73 ? 329 D 1
+ATOM 6999 O OE1 . GLU Dxp A 102 ? 58.09 33.053 38.032 1 39.81 ? 329 D 1
+ATOM 7000 O OE2 . GLU Dxp A 102 ? 56.693 33.494 39.606 1 41.64 ? 329 D 1
+ATOM 7001 N N . CYS Dxp A 103 ? 54.842 32.915 33.058 1 27.31 ? 330 D 1
+ATOM 7002 C CA . CYS Dxp A 103 ? 55.212 32.554 31.707 1 26.59 ? 330 D 1
+ATOM 7003 C C . CYS Dxp A 103 ? 54.962 33.593 30.584 1 26.84 ? 330 D 1
+ATOM 7004 O O . CYS Dxp A 103 ? 54.165 34.528 30.693 1 27.12 ? 330 D 1
+ATOM 7005 C CB . CYS Dxp A 103 ? 54.589 31.213 31.358 1 25.69 ? 330 D 1
+ATOM 7006 S SG . CYS Dxp A 103 ? 52.831 31.219 30.819 1 28.6 ? 330 D 1
+ATOM 7007 N N . ASN Dxp A 104 ? 55.693 33.399 29.499 1 26.64 ? 331 D 1
+ATOM 7008 C CA . ASN Dxp A 104 ? 55.356 33.931 28.216 1 26.49 ? 331 D 1
+ATOM 7009 C C . ASN Dxp A 104 ? 54.249 33.1 27.584 1 27.1 ? 331 D 1
+ATOM 7010 O O . ASN Dxp A 104 ? 54.481 31.968 27.138 1 28.22 ? 331 D 1
+ATOM 7011 C CB . ASN Dxp A 104 ? 56.639 33.986 27.354 1 25.63 ? 331 D 1
+ATOM 7012 C CG . ASN Dxp A 104 ? 56.4 34.434 25.927 1 24.37 ? 331 D 1
+ATOM 7013 O OD1 . ASN Dxp A 104 ? 55.252 34.742 25.54 1 24.26 ? 331 D 1
+ATOM 7014 N ND2 . ASN Dxp A 104 ? 57.494 34.418 25.09 1 20.15 ? 331 D 1
+ATOM 7015 N N . ARG Dxp A 105 ? 53.034 33.648 27.53 1 27.43 ? 332 D 1
+ATOM 7016 C CA . ARG Dxp A 105 ? 51.867 32.889 27.016 1 26.76 ? 332 D 1
+ATOM 7017 C C . ARG Dxp A 105 ? 51.942 32.635 25.518 1 27.64 ? 332 D 1
+ATOM 7018 O O . ARG Dxp A 105 ? 51.198 31.804 24.974 1 29.69 ? 332 D 1
+ATOM 7019 C CB . ARG Dxp A 105 ? 50.556 33.638 27.316 1 25.73 ? 332 D 1
+ATOM 7020 C CG . ARG Dxp A 105 ? 50.383 33.939 28.763 1 23.48 ? 332 D 1
+ATOM 7021 C CD . ARG Dxp A 105 ? 48.955 34.238 29.077 1 21.84 ? 332 D 1
+ATOM 7022 N NE . ARG Dxp A 105 ? 48.755 34.554 30.523 1 23.86 ? 332 D 1
+ATOM 7023 C CZ . ARG Dxp A 105 ? 47.546 34.777 31.04 1 23.26 ? 332 D 1
+ATOM 7024 N NH1 . ARG Dxp A 105 ? 46.493 34.71 30.192 1 23.29 ? 332 D 1
+ATOM 7025 N NH2 . ARG Dxp A 105 ? 47.374 35.064 32.352 1 16.26 ? 332 D 1
+ATOM 7026 N N . GLN Dxp A 106 ? 52.801 33.361 24.822 1 28.65 ? 333 D 1
+ATOM 7027 C CA . GLN Dxp A 106 ? 52.928 33.137 23.383 1 29.19 ? 333 D 1
+ATOM 7028 C C . GLN Dxp A 106 ? 53.601 31.8 23.226 1 29.61 ? 333 D 1
+ATOM 7029 O O . GLN Dxp A 106 ? 53.273 31.055 22.32 1 31.81 ? 333 D 1
+ATOM 7030 C CB . GLN Dxp A 106 ? 53.77 34.23 22.702 1 28.59 ? 333 D 1
+ATOM 7031 C CG . GLN Dxp A 106 ? 53.041 35.565 22.494 1 28.39 ? 333 D 1
+ATOM 7032 C CD . GLN Dxp A 106 ? 51.667 35.382 21.835 1 34.27 ? 333 D 1
+ATOM 7033 O OE1 . GLN Dxp A 106 ? 51.555 34.946 20.661 1 31.51 ? 333 D 1
+ATOM 7034 N NE2 . GLN Dxp A 106 ? 50.607 35.675 22.608 1 29.84 ? 333 D 1
+ATOM 7035 N N . GLU Dxp A 107 ? 54.536 31.515 24.119 1 28.35 ? 334 D 1
+ATOM 7036 C CA . GLU Dxp A 107 ? 55.224 30.258 24.172 1 30.21 ? 334 D 1
+ATOM 7037 C C . GLU Dxp A 107 ? 54.481 29.151 24.922 1 29.61 ? 334 D 1
+ATOM 7038 O O . GLU Dxp A 107 ? 54.389 28.037 24.415 1 28.71 ? 334 D 1
+ATOM 7039 C CB . GLU Dxp A 107 ? 56.567 30.457 24.833 1 31.43 ? 334 D 1
+ATOM 7040 C CG . GLU Dxp A 107 ? 57.312 29.178 24.931 1 36.9 ? 334 D 1
+ATOM 7041 C CD . GLU Dxp A 107 ? 58.217 29.195 26.125 1 43.05 ? 334 D 1
+ATOM 7042 O OE1 . GLU Dxp A 107 ? 58.654 30.34 26.481 1 47 ? 334 D 1
+ATOM 7043 O OE2 . GLU Dxp A 107 ? 58.461 28.097 26.697 1 40.83 ? 334 D 1
+ATOM 7044 N N . VAL Dxp A 108 ? 53.957 29.462 26.128 1 29.34 ? 335 D 1
+ATOM 7045 C CA . VAL Dxp A 108 ? 53.048 28.572 26.848 1 27.08 ? 335 D 1
+ATOM 7046 C C . VAL Dxp A 108 ? 51.644 28.854 26.33 1 27.9 ? 335 D 1
+ATOM 7047 O O . VAL Dxp A 108 ? 50.835 29.584 26.912 1 27.38 ? 335 D 1
+ATOM 7048 C CB . VAL Dxp A 108 ? 53.238 28.615 28.403 1 27.87 ? 335 D 1
+ATOM 7049 C CG1 . VAL Dxp A 108 ? 52.394 27.574 29.123 1 26.29 ? 335 D 1
+ATOM 7050 C CG2 . VAL Dxp A 108 ? 54.739 28.456 28.775 1 25.13 ? 335 D 1
+ATOM 7051 N N . ASN Dxp A 109 ? 51.345 28.22 25.198 1 28.91 ? 336 D 1
+ATOM 7052 C CA . ASN Dxp A 109 ? 50.119 28.496 24.478 1 29.97 ? 336 D 1
+ATOM 7053 C C . ASN Dxp A 109 ? 49.109 27.367 24.64 1 30.68 ? 336 D 1
+ATOM 7054 O O . ASN Dxp A 109 ? 49.329 26.418 25.436 1 33.06 ? 336 D 1
+ATOM 7055 C CB . ASN Dxp A 109 ? 50.429 28.837 23.001 1 29.42 ? 336 D 1
+ATOM 7056 C CG . ASN Dxp A 109 ? 51.093 27.669 22.242 1 29.93 ? 336 D 1
+ATOM 7057 O OD1 . ASN Dxp A 109 ? 51.226 26.567 22.749 1 34.64 ? 336 D 1
+ATOM 7058 N ND2 . ASN Dxp A 109 ? 51.471 27.913 21.031 1 29.28 ? 336 D 1
+ATOM 7059 N N . ALA Dxp A 110 ? 48.007 27.461 23.893 1 30.23 ? 337 D 1
+ATOM 7060 C CA . ALA Dxp A 110 ? 46.959 26.484 23.905 1 29.74 ? 337 D 1
+ATOM 7061 C C . ALA Dxp A 110 ? 47.472 25.051 23.811 1 30.45 ? 337 D 1
+ATOM 7062 O O . ALA Dxp A 110 ? 47.08 24.204 24.629 1 32.27 ? 337 D 1
+ATOM 7063 C CB . ALA Dxp A 110 ? 45.905 26.806 22.761 1 29.6 ? 337 D 1
+ATOM 7064 N N . VAL Dxp A 111 ? 48.34 24.744 22.841 1 30.74 ? 338 D 1
+ATOM 7065 C CA . VAL Dxp A 111 ? 48.863 23.36 22.717 1 31.68 ? 338 D 1
+ATOM 7066 C C . VAL Dxp A 111 ? 49.713 22.907 23.909 1 30.93 ? 338 D 1
+ATOM 7067 O O . VAL Dxp A 111 ? 49.614 21.766 24.355 1 30 ? 338 D 1
+ATOM 7068 C CB . VAL Dxp A 111 ? 49.531 23.019 21.32 1 32.14 ? 338 D 1
+ATOM 7069 C CG1 . VAL Dxp A 111 ? 50.065 24.177 20.697 1 36.85 ? 338 D 1
+ATOM 7070 C CG2 . VAL Dxp A 111 ? 50.7 22.067 21.483 1 33.46 ? 338 D 1
+ATOM 7071 N N . VAL Dxp A 112 ? 50.533 23.816 24.44 1 31.29 ? 339 D 1
+ATOM 7072 C CA . VAL Dxp A 112 ? 51.325 23.496 25.598 1 30.74 ? 339 D 1
+ATOM 7073 C C . VAL Dxp A 112 ? 50.423 23.179 26.821 1 30.7 ? 339 D 1
+ATOM 7074 O O . VAL Dxp A 112 ? 50.707 22.23 27.531 1 31.4 ? 339 D 1
+ATOM 7075 C CB . VAL Dxp A 112 ? 52.338 24.602 25.901 1 30.63 ? 339 D 1
+ATOM 7076 C CG1 . VAL Dxp A 112 ? 53.103 24.233 27.153 1 30.62 ? 339 D 1
+ATOM 7077 C CG2 . VAL Dxp A 112 ? 53.289 24.824 24.717 1 28.66 ? 339 D 1
+ATOM 7078 N N . LEU Dxp A 113 ? 49.342 23.94 27.04 1 30.49 ? 340 D 1
+ATOM 7079 C CA . LEU Dxp A 113 ? 48.43 23.739 28.221 1 30.64 ? 340 D 1
+ATOM 7080 C C . LEU Dxp A 113 ? 47.767 22.386 28.183 1 31.33 ? 340 D 1
+ATOM 7081 O O . LEU Dxp A 113 ? 47.597 21.725 29.219 1 32.54 ? 340 D 1
+ATOM 7082 C CB . LEU Dxp A 113 ? 47.325 24.825 28.299 1 30.46 ? 340 D 1
+ATOM 7083 C CG . LEU Dxp A 113 ? 47.664 26.335 28.429 1 30.42 ? 340 D 1
+ATOM 7084 C CD1 . LEU Dxp A 113 ? 46.418 27.158 28.74 1 22.27 ? 340 D 1
+ATOM 7085 C CD2 . LEU Dxp A 113 ? 48.652 26.498 29.522 1 23.94 ? 340 D 1
+ATOM 7086 N N . LEU Dxp A 114 ? 47.359 21.989 26.988 1 30.82 ? 341 D 1
+ATOM 7087 C CA . LEU Dxp A 114 ? 46.823 20.67 26.737 1 32.68 ? 341 D 1
+ATOM 7088 C C . LEU Dxp A 114 ? 47.875 19.576 26.948 1 30.74 ? 341 D 1
+ATOM 7089 O O . LEU Dxp A 114 ? 47.614 18.481 27.465 1 30.28 ? 341 D 1
+ATOM 7090 C CB . LEU Dxp A 114 ? 46.375 20.66 25.286 1 34.5 ? 341 D 1
+ATOM 7091 C CG . LEU Dxp A 114 ? 45.386 19.662 24.699 1 38.8 ? 341 D 1
+ATOM 7092 C CD1 . LEU Dxp A 114 ? 44.05 19.857 25.449 1 39.93 ? 341 D 1
+ATOM 7093 C CD2 . LEU Dxp A 114 ? 45.275 20.097 23.19 1 35.65 ? 341 D 1
+ATOM 7094 N N . TYR Dxp A 115 ? 49.092 19.877 26.568 1 29.17 ? 342 D 1
+ATOM 7095 C CA . TYR Dxp A 115 ? 50.135 18.94 26.784 1 28.66 ? 342 D 1
+ATOM 7096 C C . TYR Dxp A 115 ? 50.466 18.782 28.222 1 28.6 ? 342 D 1
+ATOM 7097 O O . TYR Dxp A 115 ? 50.762 17.688 28.663 1 28.77 ? 342 D 1
+ATOM 7098 C CB . TYR Dxp A 115 ? 51.322 19.345 25.97 1 30.37 ? 342 D 1
+ATOM 7099 C CG . TYR Dxp A 115 ? 52.583 18.567 26.236 1 32.36 ? 342 D 1
+ATOM 7100 C CD1 . TYR Dxp A 115 ? 52.59 17.188 26.17 1 29.27 ? 342 D 1
+ATOM 7101 C CD2 . TYR Dxp A 115 ? 53.779 19.244 26.526 1 31.28 ? 342 D 1
+ATOM 7102 C CE1 . TYR Dxp A 115 ? 53.738 16.484 26.359 1 31.65 ? 342 D 1
+ATOM 7103 C CE2 . TYR Dxp A 115 ? 54.97 18.53 26.732 1 32.01 ? 342 D 1
+ATOM 7104 C CZ . TYR Dxp A 115 ? 54.926 17.15 26.635 1 32.77 ? 342 D 1
+ATOM 7105 O OH . TYR Dxp A 115 ? 56.075 16.425 26.842 1 34.35 ? 342 D 1
+ATOM 7106 N N . MET Dxp A 116 ? 50.431 19.886 28.97 1 29.52 ? 343 D 1
+ATOM 7107 C CA . MET Dxp A 116 ? 50.528 19.845 30.433 1 29.16 ? 343 D 1
+ATOM 7108 C C . MET Dxp A 116 ? 49.444 19.006 31.09 1 26.99 ? 343 D 1
+ATOM 7109 O O . MET Dxp A 116 ? 49.731 18.231 31.996 1 27.84 ? 343 D 1
+ATOM 7110 C CB . MET Dxp A 116 ? 50.559 21.263 31.021 1 28.56 ? 343 D 1
+ATOM 7111 C CG . MET Dxp A 116 ? 51.735 22.06 30.593 1 30.06 ? 343 D 1
+ATOM 7112 S SD . MET Dxp A 116 ? 51.792 23.731 31.307 1 35.04 ? 343 D 1
+ATOM 7113 C CE . MET Dxp A 116 ? 50.099 24.131 31.435 1 30.26 ? 343 D 1
+ATOM 7114 N N . ALA Dxp A 117 ? 48.202 19.142 30.652 1 26.84 ? 344 D 1
+ATOM 7115 C CA . ALA Dxp A 117 ? 47.109 18.36 31.251 1 27.17 ? 344 D 1
+ATOM 7116 C C . ALA Dxp A 117 ? 47.185 16.901 30.916 1 27.52 ? 344 D 1
+ATOM 7117 O O . ALA Dxp A 117 ? 46.931 16.047 31.786 1 28.63 ? 344 D 1
+ATOM 7118 C CB . ALA Dxp A 117 ? 45.712 18.926 30.827 1 26.3 ? 344 D 1
+ATOM 7119 N N . THR Dxp A 118 ? 47.479 16.618 29.644 1 28.87 ? 345 D 1
+ATOM 7120 C CA . THR Dxp A 118 ? 47.851 15.263 29.183 1 30.04 ? 345 D 1
+ATOM 7121 C C . THR Dxp A 118 ? 48.935 14.609 30.02 1 29.84 ? 345 D 1
+ATOM 7122 O O . THR Dxp A 118 ? 48.783 13.485 30.412 1 31.14 ? 345 D 1
+ATOM 7123 C CB . THR Dxp A 118 ? 48.279 15.21 27.663 1 30.87 ? 345 D 1
+ATOM 7124 O OG1 . THR Dxp A 118 ? 47.332 15.942 26.867 1 31.82 ? 345 D 1
+ATOM 7125 C CG2 . THR Dxp A 118 ? 48.278 13.717 27.159 1 30.66 ? 345 D 1
+ATOM 7126 N N . GLN Dxp A 119 ? 50.036 15.278 30.291 1 30.33 ? 346 D 1
+ATOM 7127 C CA . GLN Dxp A 119 ? 51.081 14.656 31.148 1 31.06 ? 346 D 1
+ATOM 7128 C C . GLN Dxp A 119 ? 50.631 14.406 32.596 1 32.37 ? 346 D 1
+ATOM 7129 O O . GLN Dxp A 119 ? 51.052 13.442 33.254 1 33.77 ? 346 D 1
+ATOM 7130 C CB . GLN Dxp A 119 ? 52.304 15.58 31.213 1 31.01 ? 346 D 1
+ATOM 7131 C CG . GLN Dxp A 119 ? 53.117 15.681 29.951 1 29.26 ? 346 D 1
+ATOM 7132 C CD . GLN Dxp A 119 ? 54.209 16.683 30.125 1 32.14 ? 346 D 1
+ATOM 7133 O OE1 . GLN Dxp A 119 ? 55.249 16.381 30.705 1 35.15 ? 346 D 1
+ATOM 7134 N NE2 . GLN Dxp A 119 ? 53.953 17.922 29.72 1 30.48 ? 346 D 1
+ATOM 7135 N N . ILE Dxp A 120 ? 49.782 15.289 33.122 1 31.82 ? 347 D 1
+ATOM 7136 C CA . ILE Dxp A 120 ? 49.33 15.136 34.481 1 30.1 ? 347 D 1
+ATOM 7137 C C . ILE Dxp A 120 ? 48.358 13.989 34.579 1 30.24 ? 347 D 1
+ATOM 7138 O O . ILE Dxp A 120 ? 48.42 13.206 35.537 1 29.61 ? 347 D 1
+ATOM 7139 C CB . ILE Dxp A 120 ? 48.699 16.443 35.048 1 28.92 ? 347 D 1
+ATOM 7140 C CG1 . ILE Dxp A 120 ? 49.778 17.531 35.145 1 28.93 ? 347 D 1
+ATOM 7141 C CG2 . ILE Dxp A 120 ? 48.028 16.137 36.373 1 28.21 ? 347 D 1
+ATOM 7142 C CD1 . ILE Dxp A 120 ? 49.336 18.934 35.085 1 22.54 ? 347 D 1
+ATOM 7143 N N . SER Dxp A 121 ? 47.434 13.916 33.624 1 30.72 ? 348 D 1
+ATOM 7144 C CA . SER Dxp A 121 ? 46.441 12.805 33.603 1 32.18 ? 348 D 1
+ATOM 7145 C C . SER Dxp A 121 ? 47.137 11.433 33.4 1 32.95 ? 348 D 1
+ATOM 7146 O O . SER Dxp A 121 ? 46.691 10.394 33.942 1 33.38 ? 348 D 1
+ATOM 7147 C CB . SER Dxp A 121 ? 45.356 13.018 32.562 1 30.67 ? 348 D 1
+ATOM 7148 O OG . SER Dxp A 121 ? 45.917 13.055 31.276 1 33.61 ? 348 D 1
+ATOM 7149 N N . SER Dxp A 122 ? 48.261 11.445 32.689 1 33.25 ? 349 D 1
+ATOM 7150 C CA . SER Dxp A 122 ? 49.096 10.252 32.587 1 33.94 ? 349 D 1
+ATOM 7151 C C . SER Dxp A 122 ? 49.724 9.78 33.912 1 33.83 ? 349 D 1
+ATOM 7152 O O . SER Dxp A 122 ? 49.579 8.625 34.287 1 35.9 ? 349 D 1
+ATOM 7153 C CB . SER Dxp A 122 ? 50.137 10.416 31.503 1 33.19 ? 349 D 1
+ATOM 7154 O OG . SER Dxp A 122 ? 50.977 9.331 31.617 1 36.48 ? 349 D 1
+ATOM 7155 N N . ALA Dxp A 123 ? 50.379 10.655 34.649 1 33.52 ? 350 D 1
+ATOM 7156 C CA . ALA Dxp A 123 ? 50.814 10.334 35.998 1 32.36 ? 350 D 1
+ATOM 7157 C C . ALA Dxp A 123 ? 49.69 9.799 36.866 1 32.88 ? 350 D 1
+ATOM 7158 O O . ALA Dxp A 123 ? 49.893 8.92 37.689 1 33.41 ? 350 D 1
+ATOM 7159 C CB . ALA Dxp A 123 ? 51.403 11.556 36.644 1 31.96 ? 350 D 1
+ATOM 7160 N N . MET Dxp A 124 ? 48.497 10.349 36.702 1 33.6 ? 351 D 1
+ATOM 7161 C CA . MET Dxp A 124 ? 47.357 10.026 37.557 1 32.93 ? 351 D 1
+ATOM 7162 C C . MET Dxp A 124 ? 46.66 8.708 37.148 1 33.9 ? 351 D 1
+ATOM 7163 O O . MET Dxp A 124 ? 46.16 7.973 37.978 1 33.27 ? 351 D 1
+ATOM 7164 C CB . MET Dxp A 124 ? 46.375 11.206 37.594 1 33 ? 351 D 1
+ATOM 7165 C CG . MET Dxp A 124 ? 46.816 12.477 38.391 1 28.63 ? 351 D 1
+ATOM 7166 S SD . MET Dxp A 124 ? 47.458 12.122 40.015 1 29.95 ? 351 D 1
+ATOM 7167 C CE . MET Dxp A 124 ? 46.085 11.302 40.772 1 27.75 ? 351 D 1
+ATOM 7168 N N . GLU Dxp A 125 ? 46.656 8.382 35.874 1 35.52 ? 352 D 1
+ATOM 7169 C CA . GLU Dxp A 125 ? 46.314 7.023 35.478 1 38.27 ? 352 D 1
+ATOM 7170 C C . GLU Dxp A 125 ? 47.253 5.992 36.092 1 39.11 ? 352 D 1
+ATOM 7171 O O . GLU Dxp A 125 ? 46.851 4.931 36.525 1 40.46 ? 352 D 1
+ATOM 7172 C CB . GLU Dxp A 125 ? 46.402 6.883 33.986 1 39.01 ? 352 D 1
+ATOM 7173 C CG . GLU Dxp A 125 ? 45.96 5.535 33.556 1 42.23 ? 352 D 1
+ATOM 7174 C CD . GLU Dxp A 125 ? 46.201 5.277 32.087 1 46.29 ? 352 D 1
+ATOM 7175 O OE1 . GLU Dxp A 125 ? 45.955 6.153 31.24 1 42.45 ? 352 D 1
+ATOM 7176 O OE2 . GLU Dxp A 125 ? 46.647 4.157 31.793 1 52.58 ? 352 D 1
+ATOM 7177 N N . TYR Dxp A 126 ? 48.525 6.3 36.126 1 39.74 ? 353 D 1
+ATOM 7178 C CA . TYR Dxp A 126 ? 49.439 5.368 36.649 1 40.43 ? 353 D 1
+ATOM 7179 C C . TYR Dxp A 126 ? 49.087 5.108 38.119 1 41.47 ? 353 D 1
+ATOM 7180 O O . TYR Dxp A 126 ? 48.935 3.938 38.525 1 42.46 ? 353 D 1
+ATOM 7181 C CB . TYR Dxp A 126 ? 50.871 5.853 36.406 1 40.02 ? 353 D 1
+ATOM 7182 C CG . TYR Dxp A 126 ? 51.922 5.122 37.19 1 40.77 ? 353 D 1
+ATOM 7183 C CD1 . TYR Dxp A 126 ? 52.516 3.95 36.686 1 40.58 ? 353 D 1
+ATOM 7184 C CD2 . TYR Dxp A 126 ? 52.342 5.607 38.437 1 39.93 ? 353 D 1
+ATOM 7185 C CE1 . TYR Dxp A 126 ? 53.489 3.258 37.426 1 38.23 ? 353 D 1
+ATOM 7186 C CE2 . TYR Dxp A 126 ? 53.312 4.945 39.168 1 41.52 ? 353 D 1
+ATOM 7187 C CZ . TYR Dxp A 126 ? 53.867 3.751 38.653 1 40.86 ? 353 D 1
+ATOM 7188 O OH . TYR Dxp A 126 ? 54.828 3.103 39.375 1 43.14 ? 353 D 1
+ATOM 7189 N N . LEU Dxp A 127 ? 48.895 6.181 38.886 1 40.91 ? 354 D 1
+ATOM 7190 C CA . LEU Dxp A 127 ? 48.593 6.074 40.311 1 40.91 ? 354 D 1
+ATOM 7191 C C . LEU Dxp A 127 ? 47.321 5.298 40.584 1 40.11 ? 354 D 1
+ATOM 7192 O O . LEU Dxp A 127 ? 47.27 4.579 41.569 1 39.59 ? 354 D 1
+ATOM 7193 C CB . LEU Dxp A 127 ? 48.499 7.475 40.97 1 40.4 ? 354 D 1
+ATOM 7194 C CG . LEU Dxp A 127 ? 49.824 8.196 41.228 1 42.75 ? 354 D 1
+ATOM 7195 C CD1 . LEU Dxp A 127 ? 49.551 9.478 41.993 1 43.61 ? 354 D 1
+ATOM 7196 C CD2 . LEU Dxp A 127 ? 50.885 7.312 42.017 1 40.55 ? 354 D 1
+ATOM 7197 N N . GLU Dxp A 128 ? 46.31 5.528 39.743 1 40.7 ? 355 D 1
+ATOM 7198 C CA . GLU Dxp A 128 ? 45.025 4.831 39.707 1 42.72 ? 355 D 1
+ATOM 7199 C C . GLU Dxp A 128 ? 45.265 3.313 39.49 1 45.42 ? 355 D 1
+ATOM 7200 O O . GLU Dxp A 128 ? 44.959 2.499 40.39 1 45.4 ? 355 D 1
+ATOM 7201 C CB . GLU Dxp A 128 ? 44.146 5.465 38.605 1 42.72 ? 355 D 1
+ATOM 7202 C CG . GLU Dxp A 128 ? 42.793 4.768 38.227 1 41.64 ? 355 D 1
+ATOM 7203 C CD . GLU Dxp A 128 ? 42.022 5.552 37.196 1 41.2 ? 355 D 1
+ATOM 7204 O OE1 . GLU Dxp A 128 ? 42.293 5.376 35.996 1 38.04 ? 355 D 1
+ATOM 7205 O OE2 . GLU Dxp A 128 ? 41.145 6.393 37.587 1 42.52 ? 355 D 1
+ATOM 7206 N N . LYS Dxp A 129 ? 45.865 2.947 38.343 1 47.39 ? 356 D 1
+ATOM 7207 C CA . LYS Dxp A 129 ? 46.411 1.585 38.132 1 49.98 ? 356 D 1
+ATOM 7208 C C . LYS Dxp A 129 ? 47.064 0.956 39.368 1 50.24 ? 356 D 1
+ATOM 7209 O O . LYS Dxp A 129 ? 46.686 -0.133 39.772 1 52.78 ? 356 D 1
+ATOM 7210 C CB . LYS Dxp A 129 ? 47.431 1.567 37.01 1 50.98 ? 356 D 1
+ATOM 7211 C CG . LYS Dxp A 129 ? 46.968 0.858 35.762 1 54.72 ? 356 D 1
+ATOM 7212 C CD . LYS Dxp A 129 ? 48.133 0.834 34.773 1 61.22 ? 356 D 1
+ATOM 7213 C CE . LYS Dxp A 129 ? 47.988 1.883 33.652 1 62.44 ? 356 D 1
+ATOM 7214 N NZ . LYS Dxp A 129 ? 47.287 1.287 32.439 1 62.37 ? 356 D 1
+ATOM 7215 N N . LYS Dxp A 130 ? 48.019 1.628 39.984 1 49.65 ? 357 D 1
+ATOM 7216 C CA . LYS Dxp A 130 ? 48.701 1.07 41.153 1 49.1 ? 357 D 1
+ATOM 7217 C C . LYS Dxp A 130 ? 47.943 1.144 42.491 1 48.73 ? 357 D 1
+ATOM 7218 O O . LYS Dxp A 130 ? 48.517 0.839 43.528 1 48.75 ? 357 D 1
+ATOM 7219 C CB . LYS Dxp A 130 ? 50.106 1.696 41.291 1 49.09 ? 357 D 1
+ATOM 7220 C CG . LYS Dxp A 130 ? 51.041 1.377 40.121 1 51.81 ? 357 D 1
+ATOM 7221 C CD . LYS Dxp A 130 ? 52.496 1.053 40.537 1 57.86 ? 357 D 1
+ATOM 7222 C CE . LYS Dxp A 130 ? 52.619 0.368 41.905 1 62.71 ? 357 D 1
+ATOM 7223 N NZ . LYS Dxp A 130 ? 53.767 -0.629 42.025 1 64.64 ? 357 D 1
+ATOM 7224 N N . ASN Dxp A 131 ? 46.676 1.554 42.484 1 48.48 ? 358 D 1
+ATOM 7225 C CA . ASN Dxp A 131 ? 45.924 1.8 43.735 1 48.99 ? 358 D 1
+ATOM 7226 C C . ASN Dxp A 131 ? 46.47 2.83 44.735 1 47.92 ? 358 D 1
+ATOM 7227 O O . ASN Dxp A 131 ? 46.271 2.712 45.961 1 47.47 ? 358 D 1
+ATOM 7228 C CB . ASN Dxp A 131 ? 45.61 0.478 44.452 1 49.83 ? 358 D 1
+ATOM 7229 C CG . ASN Dxp A 131 ? 44.637 -0.341 43.682 1 53.06 ? 358 D 1
+ATOM 7230 O OD1 . ASN Dxp A 131 ? 43.485 0.069 43.521 1 58.28 ? 358 D 1
+ATOM 7231 N ND2 . ASN Dxp A 131 ? 45.086 -1.483 43.146 1 55.22 ? 358 D 1
+ATOM 7232 N N . PHE Dxp A 132 ? 47.151 3.846 44.216 1 46.76 ? 359 D 1
+ATOM 7233 C CA . PHE Dxp A 132 ? 47.566 4.945 45.074 1 45.33 ? 359 D 1
+ATOM 7234 C C . PHE Dxp A 132 ? 46.549 6.075 44.982 1 44.29 ? 359 D 1
+ATOM 7235 O O . PHE Dxp A 132 ? 45.787 6.192 44.018 1 44.24 ? 359 D 1
+ATOM 7236 C CB . PHE Dxp A 132 ? 48.964 5.452 44.735 1 44.85 ? 359 D 1
+ATOM 7237 C CG . PHE Dxp A 132 ? 50.048 4.498 45.077 1 46.64 ? 359 D 1
+ATOM 7238 C CD1 . PHE Dxp A 132 ? 50.451 3.521 44.17 1 50.45 ? 359 D 1
+ATOM 7239 C CD2 . PHE Dxp A 132 ? 50.695 4.565 46.284 1 49.17 ? 359 D 1
+ATOM 7240 C CE1 . PHE Dxp A 132 ? 51.471 2.611 44.477 1 48.68 ? 359 D 1
+ATOM 7241 C CE2 . PHE Dxp A 132 ? 51.716 3.665 46.583 1 48.82 ? 359 D 1
+ATOM 7242 C CZ . PHE Dxp A 132 ? 52.11 2.698 45.651 1 46.4 ? 359 D 1
+ATOM 7243 N N . ILE Dxp A 133 ? 46.537 6.891 46.024 1 43.37 ? 360 D 1
+ATOM 7244 C CA . ILE Dxp A 133 ? 45.763 8.119 46.036 1 41.6 ? 360 D 1
+ATOM 7245 C C . ILE Dxp A 133 ? 46.737 9.259 46.259 1 39.35 ? 360 D 1
+ATOM 7246 O O . ILE Dxp A 133 ? 47.623 9.183 47.095 1 39.81 ? 360 D 1
+ATOM 7247 C CB . ILE Dxp A 133 ? 44.668 8.059 47.101 1 41.85 ? 360 D 1
+ATOM 7248 C CG1 . ILE Dxp A 133 ? 43.62 7.064 46.639 1 42.42 ? 360 D 1
+ATOM 7249 C CG2 . ILE Dxp A 133 ? 43.999 9.421 47.348 1 40.98 ? 360 D 1
+ATOM 7250 C CD1 . ILE Dxp A 133 ? 43.16 6.151 47.79 1 50.03 ? 360 D 1
+ATOM 7251 N N . HIS Dxp A 134 ? 46.595 10.297 45.46 1 36.99 ? 361 D 1
+ATOM 7252 C CA . HIS Dxp A 134 ? 47.37 11.498 45.668 1 34.11 ? 361 D 1
+ATOM 7253 C C . HIS Dxp A 134 ? 46.953 12.278 46.936 1 34.4 ? 361 D 1
+ATOM 7254 O O . HIS Dxp A 134 ? 47.812 12.555 47.804 1 34.57 ? 361 D 1
+ATOM 7255 C CB . HIS Dxp A 134 ? 47.334 12.399 44.428 1 32.95 ? 361 D 1
+ATOM 7256 C CG . HIS Dxp A 134 ? 48.415 13.421 44.453 1 30.16 ? 361 D 1
+ATOM 7257 N ND1 . HIS Dxp A 134 ? 48.485 14.377 45.431 1 26.23 ? 361 D 1
+ATOM 7258 C CD2 . HIS Dxp A 134 ? 49.543 13.548 43.73 1 30.34 ? 361 D 1
+ATOM 7259 C CE1 . HIS Dxp A 134 ? 49.558 15.116 45.253 1 26.26 ? 361 D 1
+ATOM 7260 N NE2 . HIS Dxp A 134 ? 50.218 14.635 44.23 1 28.52 ? 361 D 1
+ATOM 7261 N N . ARG Dxp A 135 ? 45.664 12.631 47.032 1 34 ? 362 D 1
+ATOM 7262 C CA . ARG Dxp A 135 ? 45.099 13.361 48.191 1 35.87 ? 362 D 1
+ATOM 7263 C C . ARG Dxp A 135 ? 45.194 14.89 48.167 1 35.14 ? 362 D 1
+ATOM 7264 O O . ARG Dxp A 135 ? 44.463 15.556 48.886 1 35.99 ? 362 D 1
+ATOM 7265 C CB . ARG Dxp A 135 ? 45.681 12.894 49.537 1 36.75 ? 362 D 1
+ATOM 7266 C CG . ARG Dxp A 135 ? 44.95 11.77 50.085 1 41.06 ? 362 D 1
+ATOM 7267 C CD . ARG Dxp A 135 ? 45.089 11.571 51.558 1 48.37 ? 362 D 1
+ATOM 7268 N NE . ARG Dxp A 135 ? 44.252 10.372 51.779 1 59.75 ? 362 D 1
+ATOM 7269 C CZ . ARG Dxp A 135 ? 43.874 9.859 52.955 1 63.62 ? 362 D 1
+ATOM 7270 N NH1 . ARG Dxp A 135 ? 44.258 10.42 54.111 1 64.29 ? 362 D 1
+ATOM 7271 N NH2 . ARG Dxp A 135 ? 43.113 8.756 52.96 1 64.42 ? 362 D 1
+ATOM 7272 N N . ASP Dxp A 136 ? 46.119 15.44 47.397 1 33.69 ? 363 D 1
+ATOM 7273 C CA . ASP Dxp A 136 ? 46.293 16.865 47.367 1 31.68 ? 363 D 1
+ATOM 7274 C C . ASP Dxp A 136 ? 46.798 17.301 45.998 1 30.01 ? 363 D 1
+ATOM 7275 O O . ASP Dxp A 136 ? 47.821 17.953 45.889 1 28.82 ? 363 D 1
+ATOM 7276 C CB . ASP Dxp A 136 ? 47.292 17.288 48.446 1 31.52 ? 363 D 1
+ATOM 7277 C CG . ASP Dxp A 136 ? 47.376 18.798 48.608 1 31.95 ? 363 D 1
+ATOM 7278 O OD1 . ASP Dxp A 136 ? 46.519 19.552 48.035 1 27.2 ? 363 D 1
+ATOM 7279 O OD2 . ASP Dxp A 136 ? 48.278 19.214 49.376 1 34.91 ? 363 D 1
+ATOM 7280 N N . LEU Dxp A 137 ? 46.066 16.946 44.96 1 28.43 ? 364 D 1
+ATOM 7281 C CA . LEU Dxp A 137 ? 46.509 17.307 43.612 1 27.9 ? 364 D 1
+ATOM 7282 C C . LEU Dxp A 137 ? 46.12 18.793 43.322 1 26.54 ? 364 D 1
+ATOM 7283 O O . LEU Dxp A 137 ? 45.006 19.246 43.693 1 26.78 ? 364 D 1
+ATOM 7284 C CB . LEU Dxp A 137 ? 45.92 16.304 42.579 1 28.58 ? 364 D 1
+ATOM 7285 C CG . LEU Dxp A 137 ? 46.271 16.465 41.101 1 27.87 ? 364 D 1
+ATOM 7286 C CD1 . LEU Dxp A 137 ? 47.746 16.119 40.929 1 26.42 ? 364 D 1
+ATOM 7287 C CD2 . LEU Dxp A 137 ? 45.361 15.563 40.363 1 24.8 ? 364 D 1
+ATOM 7288 N N . ALA Dxp A 138 ? 47.054 19.555 42.729 1 25.1 ? 365 D 1
+ATOM 7289 C CA . ALA Dxp A 138 ? 46.968 21.008 42.643 1 23.9 ? 365 D 1
+ATOM 7290 C C . ALA Dxp A 138 ? 48.16 21.452 41.833 1 23.86 ? 365 D 1
+ATOM 7291 O O . ALA Dxp A 138 ? 49.148 20.746 41.805 1 24.21 ? 365 D 1
+ATOM 7292 C CB . ALA Dxp A 138 ? 47.033 21.622 44.059 1 22.87 ? 365 D 1
+ATOM 7293 N N . ALA Dxp A 139 ? 48.121 22.626 41.194 1 23.58 ? 366 D 1
+ATOM 7294 C CA . ALA Dxp A 139 ? 49.266 23.06 40.373 1 23.42 ? 366 D 1
+ATOM 7295 C C . ALA Dxp A 139 ? 50.523 23.289 41.245 1 24.25 ? 366 D 1
+ATOM 7296 O O . ALA Dxp A 139 ? 51.618 23.152 40.759 1 25.28 ? 366 D 1
+ATOM 7297 C CB . ALA Dxp A 139 ? 48.926 24.291 39.554 1 23.18 ? 366 D 1
+ATOM 7298 N N . ARG Dxp A 140 ? 50.355 23.56 42.541 1 23.95 ? 367 D 1
+ATOM 7299 C CA . ARG Dxp A 140 ? 51.455 23.903 43.46 1 22.92 ? 367 D 1
+ATOM 7300 C C . ARG Dxp A 140 ? 52.307 22.68 43.804 1 24.4 ? 367 D 1
+ATOM 7301 O O . ARG Dxp A 140 ? 53.378 22.785 44.355 1 25.85 ? 367 D 1
+ATOM 7302 C CB . ARG Dxp A 140 ? 50.864 24.591 44.728 1 21.37 ? 367 D 1
+ATOM 7303 C CG . ARG Dxp A 140 ? 49.872 23.765 45.486 1 20.67 ? 367 D 1
+ATOM 7304 C CD . ARG Dxp A 140 ? 49.165 24.333 46.741 1 22.04 ? 367 D 1
+ATOM 7305 N NE . ARG Dxp A 140 ? 48.155 23.363 47.248 1 20.88 ? 367 D 1
+ATOM 7306 C CZ . ARG Dxp A 140 ? 46.851 23.301 46.92 1 23.99 ? 367 D 1
+ATOM 7307 N NH1 . ARG Dxp A 140 ? 46.275 24.168 46.062 1 24.93 ? 367 D 1
+ATOM 7308 N NH2 . ARG Dxp A 140 ? 46.09 22.313 47.414 1 22.02 ? 367 D 1
+ATOM 7309 N N . ASN Dxp A 141 ? 51.785 21.497 43.499 1 25.03 ? 368 D 1
+ATOM 7310 C CA . ASN Dxp A 141 ? 52.443 20.236 43.69 1 23.56 ? 368 D 1
+ATOM 7311 C C . ASN Dxp A 141 ? 52.955 19.658 42.338 1 24.79 ? 368 D 1
+ATOM 7312 O O . ASN Dxp A 141 ? 53.224 18.469 42.229 1 24.29 ? 368 D 1
+ATOM 7313 C CB . ASN Dxp A 141 ? 51.423 19.291 44.322 1 23.58 ? 368 D 1
+ATOM 7314 C CG . ASN Dxp A 141 ? 51.473 19.317 45.819 1 24.04 ? 368 D 1
+ATOM 7315 O OD1 . ASN Dxp A 141 ? 52.548 19.439 46.421 1 24.56 ? 368 D 1
+ATOM 7316 N ND2 . ASN Dxp A 141 ? 50.317 19.23 46.441 1 23.36 ? 368 D 1
+ATOM 7317 N N . CYS Dxp A 142 ? 53.068 20.491 41.296 1 24.51 ? 369 D 1
+ATOM 7318 C CA . CYS Dxp A 142 ? 53.538 20.004 40.007 1 24.9 ? 369 D 1
+ATOM 7319 C C . CYS Dxp A 142 ? 54.77 20.783 39.653 1 25.87 ? 369 D 1
+ATOM 7320 O O . CYS Dxp A 142 ? 54.923 21.958 40.065 1 25.63 ? 369 D 1
+ATOM 7321 C CB . CYS Dxp A 142 ? 52.507 20.142 38.907 1 24.26 ? 369 D 1
+ATOM 7322 S SG . CYS Dxp A 142 ? 51.122 19.123 39.123 1 24.31 ? 369 D 1
+ATOM 7323 N N . LEU Dxp A 143 ? 55.651 20.137 38.903 1 25.8 ? 370 D 1
+ATOM 7324 C CA . LEU Dxp A 143 ? 56.945 20.74 38.591 1 26.32 ? 370 D 1
+ATOM 7325 C C . LEU Dxp A 143 ? 57.169 20.721 37.118 1 25.96 ? 370 D 1
+ATOM 7326 O O . LEU Dxp A 143 ? 56.74 19.812 36.428 1 28.44 ? 370 D 1
+ATOM 7327 C CB . LEU Dxp A 143 ? 58.061 19.992 39.304 1 26.56 ? 370 D 1
+ATOM 7328 C CG . LEU Dxp A 143 ? 58.274 20.017 40.82 1 30.09 ? 370 D 1
+ATOM 7329 C CD1 . LEU Dxp A 143 ? 59.244 18.841 41.193 1 29.88 ? 370 D 1
+ATOM 7330 C CD2 . LEU Dxp A 143 ? 58.782 21.41 41.356 1 27.5 ? 370 D 1
+ATOM 7331 N N . VAL Dxp A 144 ? 57.849 21.727 36.626 1 26.91 ? 371 D 1
+ATOM 7332 C CA . VAL Dxp A 144 ? 58.073 21.907 35.213 1 27.35 ? 371 D 1
+ATOM 7333 C C . VAL Dxp A 144 ? 59.572 21.814 34.927 1 28.76 ? 371 D 1
+ATOM 7334 O O . VAL Dxp A 144 ? 60.392 22.421 35.599 1 27.23 ? 371 D 1
+ATOM 7335 C CB . VAL Dxp A 144 ? 57.603 23.328 34.732 1 27.41 ? 371 D 1
+ATOM 7336 C CG1 . VAL Dxp A 144 ? 57.567 23.402 33.195 1 23.4 ? 371 D 1
+ATOM 7337 C CG2 . VAL Dxp A 144 ? 56.222 23.677 35.341 1 27.15 ? 371 D 1
+ATOM 7338 N N . GLY Dxp A 145 ? 59.922 21.06 33.889 1 30.68 ? 372 D 1
+ATOM 7339 C CA . GLY Dxp A 145 ? 61.276 21.113 33.407 1 31.74 ? 372 D 1
+ATOM 7340 C C . GLY Dxp A 145 ? 61.341 21.666 32.008 1 34.32 ? 372 D 1
+ATOM 7341 O O . GLY Dxp A 145 ? 60.537 22.517 31.591 1 34.74 ? 372 D 1
+ATOM 7342 N N . GLU Dxp A 146 ? 62.293 21.136 31.261 1 35.64 ? 373 D 1
+ATOM 7343 C CA . GLU Dxp A 146 ? 62.611 21.622 29.923 1 37.35 ? 373 D 1
+ATOM 7344 C C . GLU Dxp A 146 ? 61.581 21.137 28.962 1 37 ? 373 D 1
+ATOM 7345 O O . GLU Dxp A 146 ? 61.077 20.006 29.083 1 36.53 ? 373 D 1
+ATOM 7346 C CB . GLU Dxp A 146 ? 63.998 21.099 29.466 1 37.33 ? 373 D 1
+ATOM 7347 C CG . GLU Dxp A 146 ? 64.89 22.259 29.041 1 42.86 ? 373 D 1
+ATOM 7348 C CD . GLU Dxp A 146 ? 65.713 22.782 30.201 1 49.41 ? 373 D 1
+ATOM 7349 O OE1 . GLU Dxp A 146 ? 66.38 21.946 30.84 1 53.78 ? 373 D 1
+ATOM 7350 O OE2 . GLU Dxp A 146 ? 65.715 24.016 30.466 1 53.99 ? 373 D 1
+ATOM 7351 N N . ASN Dxp A 147 ? 61.301 21.977 27.98 1 36.95 ? 374 D 1
+ATOM 7352 C CA . ASN Dxp A 147 ? 60.354 21.61 26.948 1 36.9 ? 374 D 1
+ATOM 7353 C C . ASN Dxp A 147 ? 58.958 21.268 27.449 1 36.42 ? 374 D 1
+ATOM 7354 O O . ASN Dxp A 147 ? 58.333 20.358 26.892 1 37.15 ? 374 D 1
+ATOM 7355 C CB . ASN Dxp A 147 ? 60.959 20.471 26.123 1 37.96 ? 374 D 1
+ATOM 7356 C CG . ASN Dxp A 147 ? 62.238 20.932 25.383 1 40.2 ? 374 D 1
+ATOM 7357 O OD1 . ASN Dxp A 147 ? 62.276 22.061 24.845 1 37.57 ? 374 D 1
+ATOM 7358 N ND2 . ASN Dxp A 147 ? 63.302 20.112 25.445 1 41.98 ? 374 D 1
+ATOM 7359 N N . HIS Dxp A 148 ? 58.52 21.986 28.512 1 35.29 ? 375 D 1
+ATOM 7360 C CA . HIS Dxp A 148 ? 57.206 21.892 29.206 1 33.05 ? 375 D 1
+ATOM 7361 C C . HIS Dxp A 148 ? 56.829 20.514 29.684 1 32.57 ? 375 D 1
+ATOM 7362 O O . HIS Dxp A 148 ? 55.609 20.113 29.7 1 33.28 ? 375 D 1
+ATOM 7363 C CB . HIS Dxp A 148 ? 56.083 22.468 28.336 1 33.14 ? 375 D 1
+ATOM 7364 C CG . HIS Dxp A 148 ? 56.483 23.691 27.565 1 31.58 ? 375 D 1
+ATOM 7365 N ND1 . HIS Dxp A 148 ? 56.709 23.664 26.2 1 30.28 ? 375 D 1
+ATOM 7366 C CD2 . HIS Dxp A 148 ? 56.698 24.973 27.966 1 25.99 ? 375 D 1
+ATOM 7367 C CE1 . HIS Dxp A 148 ? 57.036 24.884 25.794 1 32.58 ? 375 D 1
+ATOM 7368 N NE2 . HIS Dxp A 148 ? 57.049 25.692 26.843 1 28.39 ? 375 D 1
+ATOM 7369 N N . LEU Dxp A 149 ? 57.861 19.779 30.051 1 30.1 ? 376 D 1
+ATOM 7370 C CA . LEU Dxp A 149 ? 57.695 18.534 30.782 1 30.3 ? 376 D 1
+ATOM 7371 C C . LEU Dxp A 149 ? 57.114 18.896 32.119 1 29.22 ? 376 D 1
+ATOM 7372 O O . LEU Dxp A 149 ? 57.56 19.84 32.747 1 31 ? 376 D 1
+ATOM 7373 C CB . LEU Dxp A 149 ? 59.053 17.844 30.953 1 29.98 ? 376 D 1
+ATOM 7374 C CG . LEU Dxp A 149 ? 59.189 16.621 31.857 1 33.64 ? 376 D 1
+ATOM 7375 C CD1 . LEU Dxp A 149 ? 58.358 15.464 31.312 1 29.05 ? 376 D 1
+ATOM 7376 C CD2 . LEU Dxp A 149 ? 60.678 16.216 31.994 1 31.26 ? 376 D 1
+ATOM 7377 N N . VAL Dxp A 150 ? 56.118 18.149 32.569 1 28.94 ? 377 D 1
+ATOM 7378 C CA . VAL Dxp A 150 ? 55.493 18.421 33.824 1 27.28 ? 377 D 1
+ATOM 7379 C C . VAL Dxp A 150 ? 55.479 17.102 34.554 1 29.82 ? 377 D 1
+ATOM 7380 O O . VAL Dxp A 150 ? 55.129 16.075 33.959 1 29.79 ? 377 D 1
+ATOM 7381 C CB . VAL Dxp A 150 ? 54.01 18.967 33.651 1 27.22 ? 377 D 1
+ATOM 7382 C CG1 . VAL Dxp A 150 ? 53.338 19.141 35.043 1 22.09 ? 377 D 1
+ATOM 7383 C CG2 . VAL Dxp A 150 ? 53.97 20.308 32.818 1 22.04 ? 377 D 1
+ATOM 7384 N N . LYS Dxp A 151 ? 55.791 17.148 35.847 1 29.78 ? 378 D 1
+ATOM 7385 C CA . LYS Dxp A 151 ? 55.801 15.986 36.715 1 30.92 ? 378 D 1
+ATOM 7386 C C . LYS Dxp A 151 ? 54.935 16.31 37.98 1 30.71 ? 378 D 1
+ATOM 7387 O O . LYS Dxp A 151 ? 54.982 17.382 38.521 1 30.55 ? 378 D 1
+ATOM 7388 C CB . LYS Dxp A 151 ? 57.264 15.746 37.187 1 31.51 ? 378 D 1
+ATOM 7389 C CG . LYS Dxp A 151 ? 58.141 14.635 36.539 1 33.81 ? 378 D 1
+ATOM 7390 C CD . LYS Dxp A 151 ? 58.864 15.016 35.301 1 38.66 ? 378 D 1
+ATOM 7391 C CE . LYS Dxp A 151 ? 60.319 14.458 35.166 1 38.78 ? 378 D 1
+ATOM 7392 N NZ . LYS Dxp A 151 ? 60.865 13.101 35.443 1 36.47 ? 378 D 1
+ATOM 7393 N N . VAL Dxp A 152 ? 54.2 15.34 38.477 1 31.2 ? 379 D 1
+ATOM 7394 C CA . VAL Dxp A 152 ? 53.394 15.469 39.675 1 31.44 ? 379 D 1
+ATOM 7395 C C . VAL Dxp A 152 ? 54.278 15.041 40.879 1 31.66 ? 379 D 1
+ATOM 7396 O O . VAL Dxp A 152 ? 55.001 14.074 40.818 1 31.44 ? 379 D 1
+ATOM 7397 C CB . VAL Dxp A 152 ? 52.089 14.543 39.545 1 30.83 ? 379 D 1
+ATOM 7398 C CG1 . VAL Dxp A 152 ? 51.341 14.429 40.809 1 33.21 ? 379 D 1
+ATOM 7399 C CG2 . VAL Dxp A 152 ? 51.166 14.989 38.43 1 30.56 ? 379 D 1
+ATOM 7400 N N . ALA Dxp A 153 ? 54.162 15.769 41.97 1 31.27 ? 380 D 1
+ATOM 7401 C CA . ALA Dxp A 153 ? 54.851 15.556 43.189 1 31.22 ? 380 D 1
+ATOM 7402 C C . ALA Dxp A 153 ? 53.826 15.699 44.308 1 32.51 ? 380 D 1
+ATOM 7403 O O . ALA Dxp A 153 ? 52.619 15.769 44.076 1 32.65 ? 380 D 1
+ATOM 7404 C CB . ALA Dxp A 153 ? 55.891 16.596 43.353 1 31.18 ? 380 D 1
+ATOM 7405 N N . ASP Dxp A 154 ? 54.325 15.719 45.523 1 33.03 ? 381 D 1
+ATOM 7406 C CA . ASP Dxp A 154 ? 53.526 15.97 46.675 1 34.81 ? 381 D 1
+ATOM 7407 C C . ASP Dxp A 154 ? 54.49 16.514 47.699 1 36 ? 381 D 1
+ATOM 7408 O O . ASP Dxp A 154 ? 55.352 15.791 48.188 1 37.25 ? 381 D 1
+ATOM 7409 C CB . ASP Dxp A 154 ? 52.864 14.692 47.175 1 35.45 ? 381 D 1
+ATOM 7410 C CG . ASP Dxp A 154 ? 51.982 14.931 48.357 1 35.04 ? 381 D 1
+ATOM 7411 O OD1 . ASP Dxp A 154 ? 51.809 16.053 48.83 1 44.43 ? 381 D 1
+ATOM 7412 O OD2 . ASP Dxp A 154 ? 51.451 13.986 48.87 1 41.98 ? 381 D 1
+ATOM 7413 N N . PHE Dxp A 155 ? 54.377 17.799 47.998 1 36.3 ? 382 D 1
+ATOM 7414 C CA . PHE Dxp A 155 ? 55.356 18.41 48.844 1 37.96 ? 382 D 1
+ATOM 7415 C C . PHE Dxp A 155 ? 54.936 18.484 50.3 1 39.58 ? 382 D 1
+ATOM 7416 O O . PHE Dxp A 155 ? 55.635 19.113 51.089 1 40.77 ? 382 D 1
+ATOM 7417 C CB . PHE Dxp A 155 ? 55.748 19.792 48.329 1 37.02 ? 382 D 1
+ATOM 7418 C CG . PHE Dxp A 155 ? 56.12 19.814 46.868 1 38.23 ? 382 D 1
+ATOM 7419 C CD1 . PHE Dxp A 155 ? 55.579 20.787 46.016 1 36.45 ? 382 D 1
+ATOM 7420 C CD2 . PHE Dxp A 155 ? 56.995 18.87 46.332 1 36.91 ? 382 D 1
+ATOM 7421 C CE1 . PHE Dxp A 155 ? 55.921 20.831 44.68 1 32.79 ? 382 D 1
+ATOM 7422 C CE2 . PHE Dxp A 155 ? 57.327 18.902 44.964 1 36.34 ? 382 D 1
+ATOM 7423 C CZ . PHE Dxp A 155 ? 56.783 19.883 44.153 1 35.24 ? 382 D 1
+ATOM 7424 N N . GLY Dxp A 156 ? 53.836 17.822 50.662 1 40.93 ? 383 D 1
+ATOM 7425 C CA . GLY Dxp A 156 ? 53.352 17.79 52.036 1 42.57 ? 383 D 1
+ATOM 7426 C C . GLY Dxp A 156 ? 53.046 19.182 52.52 1 44.33 ? 383 D 1
+ATOM 7427 O O . GLY Dxp A 156 ? 53.391 19.548 53.682 1 45.08 ? 383 D 1
+ATOM 7428 N N . LEU Dxp A 157 ? 52.399 19.949 51.632 1 45 ? 384 D 1
+ATOM 7429 C CA . LEU Dxp A 157 ? 52.293 21.405 51.738 1 47.02 ? 384 D 1
+ATOM 7430 C C . LEU Dxp A 157 ? 51.417 21.895 52.875 1 49.16 ? 384 D 1
+ATOM 7431 O O . LEU Dxp A 157 ? 51.535 23.048 53.288 1 48.39 ? 384 D 1
+ATOM 7432 C CB . LEU Dxp A 157 ? 51.832 22.004 50.402 1 46.77 ? 384 D 1
+ATOM 7433 C CG . LEU Dxp A 157 ? 52.912 22.011 49.311 1 46.2 ? 384 D 1
+ATOM 7434 C CD1 . LEU Dxp A 157 ? 52.36 22.474 47.976 1 44.06 ? 384 D 1
+ATOM 7435 C CD2 . LEU Dxp A 157 ? 54.116 22.896 49.748 1 45.12 ? 384 D 1
+ATOM 7436 N N . SER Dxp A 158 ? 50.571 20.997 53.389 1 52.42 ? 385 D 1
+ATOM 7437 C CA . SER Dxp A 158 ? 49.509 21.342 54.321 1 56.05 ? 385 D 1
+ATOM 7438 C C . SER Dxp A 158 ? 50.069 21.625 55.714 1 58.8 ? 385 D 1
+ATOM 7439 O O . SER Dxp A 158 ? 49.411 22.253 56.548 1 59.27 ? 385 D 1
+ATOM 7440 C CB . SER Dxp A 158 ? 48.421 20.274 54.332 1 55.41 ? 385 D 1
+ATOM 7441 O OG . SER Dxp A 158 ? 48.651 19.286 55.309 1 55.48 ? 385 D 1
+ATOM 7442 N N . ARG Dxp A 159 ? 51.293 21.161 55.94 1 62.3 ? 386 D 1
+ATOM 7443 C CA . ARG Dxp A 159 ? 52.136 21.68 57.021 1 65.75 ? 386 D 1
+ATOM 7444 C C . ARG Dxp A 159 ? 52.744 23.084 56.713 1 66.67 ? 386 D 1
+ATOM 7445 O O . ARG Dxp A 159 ? 52.622 24.023 57.503 1 67.71 ? 386 D 1
+ATOM 7446 C CB . ARG Dxp A 159 ? 53.235 20.677 57.359 1 66.18 ? 386 D 1
+ATOM 7447 C CG . ARG Dxp A 159 ? 52.749 19.291 57.777 1 69.84 ? 386 D 1
+ATOM 7448 C CD . ARG Dxp A 159 ? 53.527 18.842 59.055 1 77.51 ? 386 D 1
+ATOM 7449 N NE . ARG Dxp A 159 ? 53.525 17.381 59.226 1 82.34 ? 386 D 1
+ATOM 7450 C CZ . ARG Dxp A 159 ? 54.561 16.653 59.667 1 84.94 ? 386 D 1
+ATOM 7451 N NH1 . ARG Dxp A 159 ? 55.717 17.236 60.005 1 85.59 ? 386 D 1
+ATOM 7452 N NH2 . ARG Dxp A 159 ? 54.441 15.325 59.768 1 86.16 ? 386 D 1
+ATOM 7453 N N . LEU Dxp A 160 ? 53.327 23.24 55.535 1 67.98 ? 387 D 1
+ATOM 7454 C CA . LEU Dxp A 160 ? 54.204 24.39 55.224 1 69.61 ? 387 D 1
+ATOM 7455 C C . LEU Dxp A 160 ? 53.551 25.752 54.94 1 71.18 ? 387 D 1
+ATOM 7456 O O . LEU Dxp A 160 ? 54.006 26.788 55.453 1 71.72 ? 387 D 1
+ATOM 7457 C CB . LEU Dxp A 160 ? 55.115 24.003 54.055 1 68.9 ? 387 D 1
+ATOM 7458 C CG . LEU Dxp A 160 ? 55.504 22.538 54.227 1 66.48 ? 387 D 1
+ATOM 7459 C CD1 . LEU Dxp A 160 ? 56.024 21.949 52.936 1 65.65 ? 387 D 1
+ATOM 7460 C CD2 . LEU Dxp A 160 ? 56.49 22.41 55.38 1 63.83 ? 387 D 1
+ATOM 7461 N N . MET Dxp A 161 ? 52.498 25.733 54.115 1 72.81 ? 388 D 1
+ATOM 7462 C CA . MET Dxp A 161 ? 51.86 26.95 53.58 1 74 ? 388 D 1
+ATOM 7463 C C . MET Dxp A 161 ? 51.187 27.806 54.656 1 73.73 ? 388 D 1
+ATOM 7464 O O . MET Dxp A 161 ? 50.552 27.28 55.569 1 73.9 ? 388 D 1
+ATOM 7465 C CB . MET Dxp A 161 ? 50.858 26.587 52.477 1 73.41 ? 388 D 1
+ATOM 7466 C CG . MET Dxp A 161 ? 50.568 27.737 51.524 1 74.38 ? 388 D 1
+ATOM 7467 S SD . MET Dxp A 161 ? 50.163 27.152 49.858 1 75.41 ? 388 D 1
+ATOM 7468 C CE . MET Dxp A 161 ? 51.743 26.507 49.224 1 74.89 ? 388 D 1
+ATOM 7469 N N . THR Dxp A 162 ? 51.324 29.124 54.541 1 73.91 ? 389 D 1
+ATOM 7470 C CA . THR Dxp A 162 ? 50.655 30.016 55.517 1 73.82 ? 389 D 1
+ATOM 7471 C C . THR Dxp A 162 ? 49.218 30.484 55.119 1 73.01 ? 389 D 1
+ATOM 7472 O O . THR Dxp A 162 ? 48.331 30.567 55.99 1 72.58 ? 389 D 1
+ATOM 7473 C CB . THR Dxp A 162 ? 51.586 31.187 55.996 1 73.9 ? 389 D 1
+ATOM 7474 O OG1 . THR Dxp A 162 ? 52.379 30.74 57.104 1 73.05 ? 389 D 1
+ATOM 7475 C CG2 . THR Dxp A 162 ? 50.779 32.342 56.455 1 73.83 ? 389 D 1
+ATOM 7476 N N . GLY Dxp A 163 ? 49.001 30.718 53.814 1 71.8 ? 390 D 1
+ATOM 7477 C CA . GLY Dxp A 163 ? 47.799 31.402 53.296 1 69.35 ? 390 D 1
+ATOM 7478 C C . GLY Dxp A 163 ? 46.45 30.759 53.554 1 67.5 ? 390 D 1
+ATOM 7479 O O . GLY Dxp A 163 ? 46.306 29.93 54.451 1 67.51 ? 390 D 1
+ATOM 7480 N N . ASP Dxp A 164 ? 45.452 31.16 52.765 1 65.96 ? 391 D 1
+ATOM 7481 C CA . ASP Dxp A 164 ? 44.081 30.612 52.872 1 63.13 ? 391 D 1
+ATOM 7482 C C . ASP Dxp A 164 ? 43.926 29.255 52.179 1 62.34 ? 391 D 1
+ATOM 7483 O O . ASP Dxp A 164 ? 42.873 28.619 52.38 1 63.01 ? 391 D 1
+ATOM 7484 C CB . ASP Dxp A 164 ? 43.024 31.586 52.27 1 65.46 ? 391 D 1
+ATOM 7485 C CG . ASP Dxp A 164 ? 42.941 31.492 50.725 1 67.4 ? 391 D 1
+ATOM 7486 O OD1 . ASP Dxp A 164 ? 44.01 31.506 50.068 1 70.51 ? 391 D 1
+ATOM 7487 O OD2 . ASP Dxp A 164 ? 41.822 31.397 50.162 1 70.69 ? 391 D 1
+ATOM 7488 N N . THR Dxp A 165 ? 44.935 28.855 51.351 1 58.77 ? 392 D 1
+ATOM 7489 C CA . THR Dxp A 165 ? 44.957 27.598 50.554 1 56.31 ? 392 D 1
+ATOM 7490 C C . THR Dxp A 165 ? 44.477 26.401 51.365 1 52.69 ? 392 D 1
+ATOM 7491 O O . THR Dxp A 165 ? 43.562 25.697 50.933 1 52.24 ? 392 D 1
+ATOM 7492 C CB . THR Dxp A 165 ? 46.378 27.253 49.907 1 55.8 ? 392 D 1
+ATOM 7493 O OG1 . THR Dxp A 165 ? 46.86 28.337 49.111 1 54.7 ? 392 D 1
+ATOM 7494 C CG2 . THR Dxp A 165 ? 46.295 26.043 49.013 1 55.9 ? 392 D 1
+ATOM 7495 N N . TYR Dxp A 166 ? 45.111 26.173 52.514 1 49.09 ? 393 D 1
+ATOM 7496 C CA . TYR Dxp A 166 ? 44.766 25.066 53.423 1 46.86 ? 393 D 1
+ATOM 7497 C C . TYR Dxp A 166 ? 44.045 25.646 54.653 1 47.78 ? 393 D 1
+ATOM 7498 O O . TYR Dxp A 166 ? 44.529 26.583 55.303 1 47.95 ? 393 D 1
+ATOM 7499 C CB . TYR Dxp A 166 ? 45.995 24.201 53.838 1 43.8 ? 393 D 1
+ATOM 7500 C CG . TYR Dxp A 166 ? 46.702 23.487 52.677 1 38.37 ? 393 D 1
+ATOM 7501 C CD1 . TYR Dxp A 166 ? 47.705 24.131 51.935 1 36 ? 393 D 1
+ATOM 7502 C CD2 . TYR Dxp A 166 ? 46.352 22.188 52.308 1 35.06 ? 393 D 1
+ATOM 7503 C CE1 . TYR Dxp A 166 ? 48.319 23.508 50.862 1 34.53 ? 393 D 1
+ATOM 7504 C CE2 . TYR Dxp A 166 ? 46.968 21.538 51.221 1 34.43 ? 393 D 1
+ATOM 7505 C CZ . TYR Dxp A 166 ? 47.95 22.208 50.498 1 35.89 ? 393 D 1
+ATOM 7506 O OH . TYR Dxp A 166 ? 48.58 21.587 49.436 1 34.4 ? 393 D 1
+ATOM 7507 N N . THR Dxp A 167 ? 42.87 25.109 54.939 1 47.68 ? 394 D 1
+ATOM 7508 C CA . THR Dxp A 167 ? 42.083 25.551 56.067 1 48.3 ? 394 D 1
+ATOM 7509 C C . THR Dxp A 167 ? 42.091 24.462 57.107 1 47.79 ? 394 D 1
+ATOM 7510 O O . THR Dxp A 167 ? 41.927 23.289 56.784 1 46.71 ? 394 D 1
+ATOM 7511 C CB . THR Dxp A 167 ? 40.671 25.96 55.612 1 48.55 ? 394 D 1
+ATOM 7512 O OG1 . THR Dxp A 167 ? 40.794 27.065 54.702 1 51.37 ? 394 D 1
+ATOM 7513 C CG2 . THR Dxp A 167 ? 39.795 26.405 56.782 1 50.21 ? 394 D 1
+ATOM 7514 N N . ALA Dxp A 168 ? 42.345 24.853 58.353 1 49.17 ? 395 D 1
+ATOM 7515 C CA . ALA Dxp A 168 ? 42.343 23.915 59.472 1 50.69 ? 395 D 1
+ATOM 7516 C C . ALA Dxp A 168 ? 40.899 23.759 59.909 1 51.99 ? 395 D 1
+ATOM 7517 O O . ALA Dxp A 168 ? 40.187 24.764 60.121 1 51.96 ? 395 D 1
+ATOM 7518 C CB . ALA Dxp A 168 ? 43.223 24.413 60.62 1 50.62 ? 395 D 1
+ATOM 7519 N N . HIS Dxp A 169 ? 40.449 22.501 59.939 1 53.77 ? 396 D 1
+ATOM 7520 C CA . HIS Dxp A 169 ? 39.141 22.139 60.511 1 55.31 ? 396 D 1
+ATOM 7521 C C . HIS Dxp A 169 ? 39.224 21.006 61.535 1 55.85 ? 396 D 1
+ATOM 7522 O O . HIS Dxp A 169 ? 39.346 19.806 61.178 1 55.69 ? 396 D 1
+ATOM 7523 C CB . HIS Dxp A 169 ? 38.074 21.77 59.468 1 55.54 ? 396 D 1
+ATOM 7524 C CG . HIS Dxp A 169 ? 36.743 21.442 60.097 1 56.61 ? 396 D 1
+ATOM 7525 N ND1 . HIS Dxp A 169 ? 36.365 20.155 60.429 1 56.86 ? 396 D 1
+ATOM 7526 C CD2 . HIS Dxp A 169 ? 35.75 22.249 60.547 1 57.37 ? 396 D 1
+ATOM 7527 C CE1 . HIS Dxp A 169 ? 35.17 20.18 60.996 1 57.81 ? 396 D 1
+ATOM 7528 N NE2 . HIS Dxp A 169 ? 34.778 21.438 61.089 1 57.69 ? 396 D 1
+ATOM 7529 N N . ALA Dxp A 170 ? 39.104 21.397 62.801 1 56.27 ? 397 D 1
+ATOM 7530 C CA . ALA Dxp A 170 ? 39.004 20.431 63.869 1 56.67 ? 397 D 1
+ATOM 7531 C C . ALA Dxp A 170 ? 40.079 19.362 63.685 1 56.9 ? 397 D 1
+ATOM 7532 O O . ALA Dxp A 170 ? 39.768 18.169 63.561 1 57.8 ? 397 D 1
+ATOM 7533 C CB . ALA Dxp A 170 ? 37.597 19.816 63.93 1 56.42 ? 397 D 1
+ATOM 7534 N N . GLY Dxp A 171 ? 41.339 19.807 63.623 1 56.34 ? 398 D 1
+ATOM 7535 C CA . GLY Dxp A 171 ? 42.478 18.9 63.7 1 55.21 ? 398 D 1
+ATOM 7536 C C . GLY Dxp A 171 ? 43.039 18.404 62.39 1 54.9 ? 398 D 1
+ATOM 7537 O O . GLY Dxp A 171 ? 44.083 17.766 62.391 1 55.08 ? 398 D 1
+ATOM 7538 N N . ALA Dxp A 172 ? 42.343 18.696 61.286 1 54.34 ? 399 D 1
+ATOM 7539 C CA . ALA Dxp A 172 ? 42.783 18.419 59.903 1 53.2 ? 399 D 1
+ATOM 7540 C C . ALA Dxp A 172 ? 43.032 19.725 59.166 1 52.76 ? 399 D 1
+ATOM 7541 O O . ALA Dxp A 172 ? 42.316 20.683 59.409 1 52.81 ? 399 D 1
+ATOM 7542 C CB . ALA Dxp A 172 ? 41.708 17.662 59.189 1 52.69 ? 399 D 1
+ATOM 7543 N N . LYS Dxp A 173 ? 44.021 19.756 58.261 1 52.61 ? 400 D 1
+ATOM 7544 C CA . LYS Dxp A 173 ? 44.218 20.868 57.288 1 51.69 ? 400 D 1
+ATOM 7545 C C . LYS Dxp A 173 ? 43.773 20.417 55.879 1 50.45 ? 400 D 1
+ATOM 7546 O O . LYS Dxp A 173 ? 44.317 19.437 55.375 1 50.19 ? 400 D 1
+ATOM 7547 C CB . LYS Dxp A 173 ? 45.694 21.288 57.211 1 52.47 ? 400 D 1
+ATOM 7548 C CG . LYS Dxp A 173 ? 46.248 22.236 58.3 1 55.09 ? 400 D 1
+ATOM 7549 C CD . LYS Dxp A 173 ? 45.837 23.673 57.999 1 56.75 ? 400 D 1
+ATOM 7550 C CE . LYS Dxp A 173 ? 47.037 24.614 57.778 1 60.05 ? 400 D 1
+ATOM 7551 N NZ . LYS Dxp A 173 ? 46.591 25.99 57.25 1 59.19 ? 400 D 1
+ATOM 7552 N N . PHE Dxp A 174 ? 42.799 21.115 55.259 1 48 ? 401 D 1
+ATOM 7553 C CA . PHE Dxp A 174 ? 42.37 20.808 53.897 1 46.02 ? 401 D 1
+ATOM 7554 C C . PHE Dxp A 174 ? 42.419 22.009 52.972 1 43.2 ? 401 D 1
+ATOM 7555 O O . PHE Dxp A 174 ? 42.09 23.093 53.386 1 41.8 ? 401 D 1
+ATOM 7556 C CB . PHE Dxp A 174 ? 40.965 20.182 53.857 1 48.87 ? 401 D 1
+ATOM 7557 C CG . PHE Dxp A 174 ? 40.847 18.885 54.646 1 53.21 ? 401 D 1
+ATOM 7558 C CD1 . PHE Dxp A 174 ? 39.696 18.611 55.39 1 57.28 ? 401 D 1
+ATOM 7559 C CD2 . PHE Dxp A 174 ? 41.921 17.961 54.689 1 58.5 ? 401 D 1
+ATOM 7560 C CE1 . PHE Dxp A 174 ? 39.595 17.433 56.14 1 59.51 ? 401 D 1
+ATOM 7561 C CE2 . PHE Dxp A 174 ? 41.855 16.76 55.457 1 58.23 ? 401 D 1
+ATOM 7562 C CZ . PHE Dxp A 174 ? 40.693 16.491 56.165 1 57.52 ? 401 D 1
+ATOM 7563 N N . PRO Dxp A 175 ? 42.848 21.815 51.693 1 41.11 ? 402 D 1
+ATOM 7564 C CA . PRO Dxp A 175 ? 42.657 22.855 50.658 1 38.41 ? 402 D 1
+ATOM 7565 C C . PRO Dxp A 175 ? 41.204 22.799 50.126 1 36.18 ? 402 D 1
+ATOM 7566 O O . PRO Dxp A 175 ? 40.896 22.079 49.186 1 36.42 ? 402 D 1
+ATOM 7567 C CB . PRO Dxp A 175 ? 43.669 22.448 49.586 1 38.62 ? 402 D 1
+ATOM 7568 C CG . PRO Dxp A 175 ? 43.636 20.914 49.65 1 38.83 ? 402 D 1
+ATOM 7569 C CD . PRO Dxp A 175 ? 43.515 20.615 51.141 1 39.87 ? 402 D 1
+ATOM 7570 N N . ILE Dxp A 176 ? 40.312 23.548 50.749 1 34.71 ? 403 D 1
+ATOM 7571 C CA . ILE Dxp A 176 ? 38.852 23.412 50.54 1 32.83 ? 403 D 1
+ATOM 7572 C C . ILE Dxp A 176 ? 38.441 23.582 49.102 1 31.27 ? 403 D 1
+ATOM 7573 O O . ILE Dxp A 176 ? 37.444 23.02 48.655 1 31.52 ? 403 D 1
+ATOM 7574 C CB . ILE Dxp A 176 ? 38.063 24.49 51.381 1 33.68 ? 403 D 1
+ATOM 7575 C CG1 . ILE Dxp A 176 ? 38.212 24.231 52.898 1 33.84 ? 403 D 1
+ATOM 7576 C CG2 . ILE Dxp A 176 ? 36.592 24.562 50.949 1 30.72 ? 403 D 1
+ATOM 7577 C CD1 . ILE Dxp A 176 ? 37.672 25.382 53.69 1 37.45 ? 403 D 1
+ATOM 7578 N N . LYS Dxp A 177 ? 39.175 24.398 48.37 1 29.98 ? 404 D 1
+ATOM 7579 C CA . LYS Dxp A 177 ? 38.781 24.698 46.991 1 28.78 ? 404 D 1
+ATOM 7580 C C . LYS Dxp A 177 ? 39.176 23.612 45.98 1 27.67 ? 404 D 1
+ATOM 7581 O O . LYS Dxp A 177 ? 38.671 23.61 44.857 1 28.52 ? 404 D 1
+ATOM 7582 C CB . LYS Dxp A 177 ? 39.27 26.071 46.571 1 29.42 ? 404 D 1
+ATOM 7583 C CG . LYS Dxp A 177 ? 38.533 27.131 47.3 1 30.46 ? 404 D 1
+ATOM 7584 C CD . LYS Dxp A 177 ? 38.961 28.586 47.012 1 34.6 ? 404 D 1
+ATOM 7585 C CE . LYS Dxp A 177 ? 37.902 29.544 47.784 1 36.3 ? 404 D 1
+ATOM 7586 N NZ . LYS Dxp A 177 ? 37.708 30.93 47.248 1 38.89 ? 404 D 1
+ATOM 7587 N N . TRP Dxp A 178 ? 40.051 22.693 46.376 1 25.95 ? 405 D 1
+ATOM 7588 C CA . TRP Dxp A 178 ? 40.412 21.56 45.535 1 26.01 ? 405 D 1
+ATOM 7589 C C . TRP Dxp A 178 ? 39.718 20.266 46.025 1 28.09 ? 405 D 1
+ATOM 7590 O O . TRP Dxp A 178 ? 39.888 19.212 45.417 1 28.14 ? 405 D 1
+ATOM 7591 C CB . TRP Dxp A 178 ? 41.932 21.346 45.539 1 23.62 ? 405 D 1
+ATOM 7592 C CG . TRP Dxp A 178 ? 42.699 22.365 44.713 1 21.29 ? 405 D 1
+ATOM 7593 C CD1 . TRP Dxp A 178 ? 43.194 22.19 43.482 1 21 ? 405 D 1
+ATOM 7594 C CD2 . TRP Dxp A 178 ? 43.013 23.716 45.097 1 23.76 ? 405 D 1
+ATOM 7595 N NE1 . TRP Dxp A 178 ? 43.797 23.33 43.044 1 26.44 ? 405 D 1
+ATOM 7596 C CE2 . TRP Dxp A 178 ? 43.717 24.286 44.034 1 24.98 ? 405 D 1
+ATOM 7597 C CE3 . TRP Dxp A 178 ? 42.764 24.496 46.262 1 24.34 ? 405 D 1
+ATOM 7598 C CZ2 . TRP Dxp A 178 ? 44.202 25.607 44.069 1 23.97 ? 405 D 1
+ATOM 7599 C CZ3 . TRP Dxp A 178 ? 43.261 25.813 46.311 1 26.51 ? 405 D 1
+ATOM 7600 C CH2 . TRP Dxp A 178 ? 43.96 26.363 45.206 1 24.18 ? 405 D 1
+ATOM 7601 N N . THR Dxp A 179 ? 38.999 20.336 47.144 1 28.54 ? 406 D 1
+ATOM 7602 C CA . THR Dxp A 179 ? 38.549 19.139 47.871 1 30.28 ? 406 D 1
+ATOM 7603 C C . THR Dxp A 179 ? 37.124 18.662 47.435 1 30.39 ? 406 D 1
+ATOM 7604 O O . THR Dxp A 179 ? 36.231 19.454 47.205 1 30.49 ? 406 D 1
+ATOM 7605 C CB . THR Dxp A 179 ? 38.678 19.401 49.419 1 30.7 ? 406 D 1
+ATOM 7606 O OG1 . THR Dxp A 179 ? 40.025 19.814 49.696 1 31.88 ? 406 D 1
+ATOM 7607 C CG2 . THR Dxp A 179 ? 38.338 18.164 50.272 1 30.78 ? 406 D 1
+ATOM 7608 N N . ALA Dxp A 180 ? 36.932 17.36 47.31 1 31.26 ? 407 D 1
+ATOM 7609 C CA . ALA Dxp A 180 ? 35.669 16.856 46.805 1 32.79 ? 407 D 1
+ATOM 7610 C C . ALA Dxp A 180 ? 34.559 16.912 47.88 1 33.74 ? 407 D 1
+ATOM 7611 O O . ALA Dxp A 180 ? 34.828 16.769 49.085 1 33.73 ? 407 D 1
+ATOM 7612 C CB . ALA Dxp A 180 ? 35.842 15.512 46.229 1 32 ? 407 D 1
+ATOM 7613 N N . PRO Dxp A 181 ? 33.311 17.186 47.468 1 33.73 ? 408 D 1
+ATOM 7614 C CA . PRO Dxp A 181 ? 32.231 17.243 48.469 1 34.43 ? 408 D 1
+ATOM 7615 C C . PRO Dxp A 181 ? 32.35 16.13 49.537 1 34.64 ? 408 D 1
+ATOM 7616 O O . PRO Dxp A 181 ? 32.388 16.443 50.725 1 34.87 ? 408 D 1
+ATOM 7617 C CB . PRO Dxp A 181 ? 30.988 17.092 47.631 1 34.66 ? 408 D 1
+ATOM 7618 C CG . PRO Dxp A 181 ? 31.356 17.693 46.325 1 34.15 ? 408 D 1
+ATOM 7619 C CD . PRO Dxp A 181 ? 32.82 17.435 46.122 1 34.15 ? 408 D 1
+ATOM 7620 N N . GLU Dxp A 182 ? 32.487 14.873 49.114 1 34.66 ? 409 D 1
+ATOM 7621 C CA . GLU Dxp A 182 ? 32.543 13.747 50.045 1 35.58 ? 409 D 1
+ATOM 7622 C C . GLU Dxp A 182 ? 33.787 13.668 50.91 1 36.93 ? 409 D 1
+ATOM 7623 O O . GLU Dxp A 182 ? 33.784 13.033 51.97 1 37.65 ? 409 D 1
+ATOM 7624 C CB . GLU Dxp A 182 ? 32.311 12.417 49.315 1 35.98 ? 409 D 1
+ATOM 7625 C CG . GLU Dxp A 182 ? 33.511 11.813 48.605 1 34.17 ? 409 D 1
+ATOM 7626 C CD . GLU Dxp A 182 ? 33.813 12.471 47.303 1 34.52 ? 409 D 1
+ATOM 7627 O OE1 . GLU Dxp A 182 ? 33.039 13.333 46.837 1 35.57 ? 409 D 1
+ATOM 7628 O OE2 . GLU Dxp A 182 ? 34.828 12.101 46.712 1 35.31 ? 409 D 1
+ATOM 7629 N N . SER Dxp A 183 ? 34.854 14.343 50.484 1 37.72 ? 410 D 1
+ATOM 7630 C CA . SER Dxp A 183 ? 36.06 14.435 51.281 1 36.87 ? 410 D 1
+ATOM 7631 C C . SER Dxp A 183 ? 35.821 15.473 52.345 1 37.65 ? 410 D 1
+ATOM 7632 O O . SER Dxp A 183 ? 36.267 15.321 53.476 1 37.88 ? 410 D 1
+ATOM 7633 C CB . SER Dxp A 183 ? 37.269 14.756 50.408 1 35.91 ? 410 D 1
+ATOM 7634 O OG . SER Dxp A 183 ? 37.376 13.753 49.412 1 34.53 ? 410 D 1
+ATOM 7635 N N . LEU Dxp A 184 ? 35.107 16.538 51.989 1 39.29 ? 411 D 1
+ATOM 7636 C CA . LEU Dxp A 184 ? 34.755 17.589 52.955 1 39.6 ? 411 D 1
+ATOM 7637 C C . LEU Dxp A 184 ? 33.727 17.072 53.991 1 41.76 ? 411 D 1
+ATOM 7638 O O . LEU Dxp A 184 ? 33.87 17.251 55.188 1 42.53 ? 411 D 1
+ATOM 7639 C CB . LEU Dxp A 184 ? 34.244 18.838 52.215 1 38.59 ? 411 D 1
+ATOM 7640 C CG . LEU Dxp A 184 ? 35.197 19.678 51.329 1 35.19 ? 411 D 1
+ATOM 7641 C CD1 . LEU Dxp A 184 ? 34.448 20.808 50.65 1 32.2 ? 411 D 1
+ATOM 7642 C CD2 . LEU Dxp A 184 ? 36.369 20.233 52.078 1 31.44 ? 411 D 1
+ATOM 7643 N N . ALA Dxp A 185 ? 32.696 16.403 53.523 1 43.75 ? 412 D 1
+ATOM 7644 C CA . ALA Dxp A 185 ? 31.641 16.003 54.405 1 46.48 ? 412 D 1
+ATOM 7645 C C . ALA Dxp A 185 ? 32.048 14.799 55.276 1 48.86 ? 412 D 1
+ATOM 7646 O O . ALA Dxp A 185 ? 31.985 14.871 56.518 1 50.73 ? 412 D 1
+ATOM 7647 C CB . ALA Dxp A 185 ? 30.355 15.757 53.617 1 45.13 ? 412 D 1
+ATOM 7648 N N . TYR Dxp A 186 ? 32.51 13.725 54.639 1 50.53 ? 413 D 1
+ATOM 7649 C CA . TYR Dxp A 186 ? 32.746 12.446 55.311 1 51.81 ? 413 D 1
+ATOM 7650 C C . TYR Dxp A 186 ? 34.197 12.067 55.414 1 52.47 ? 413 D 1
+ATOM 7651 O O . TYR Dxp A 186 ? 34.5 10.958 55.832 1 52.89 ? 413 D 1
+ATOM 7652 C CB . TYR Dxp A 186 ? 32.033 11.338 54.556 1 52.56 ? 413 D 1
+ATOM 7653 C CG . TYR Dxp A 186 ? 30.638 11.723 54.205 1 54.78 ? 413 D 1
+ATOM 7654 C CD1 . TYR Dxp A 186 ? 30.228 11.746 52.896 1 56.51 ? 413 D 1
+ATOM 7655 C CD2 . TYR Dxp A 186 ? 29.72 12.098 55.207 1 55.35 ? 413 D 1
+ATOM 7656 C CE1 . TYR Dxp A 186 ? 28.922 12.123 52.576 1 59.89 ? 413 D 1
+ATOM 7657 C CE2 . TYR Dxp A 186 ? 28.42 12.489 54.897 1 55.21 ? 413 D 1
+ATOM 7658 C CZ . TYR Dxp A 186 ? 28.026 12.495 53.587 1 57.4 ? 413 D 1
+ATOM 7659 O OH . TYR Dxp A 186 ? 26.735 12.867 53.246 1 59.17 ? 413 D 1
+ATOM 7660 N N . ASN Dxp A 187 ? 35.097 12.963 55.012 1 52.72 ? 414 D 1
+ATOM 7661 C CA . ASN Dxp A 187 ? 36.52 12.675 55.081 1 53.1 ? 414 D 1
+ATOM 7662 C C . ASN Dxp A 187 ? 36.91 11.393 54.293 1 52.05 ? 414 D 1
+ATOM 7663 O O . ASN Dxp A 187 ? 37.823 10.672 54.692 1 50.49 ? 414 D 1
+ATOM 7664 C CB . ASN Dxp A 187 ? 36.951 12.563 56.555 1 54.48 ? 414 D 1
+ATOM 7665 C CG . ASN Dxp A 187 ? 38.47 12.625 56.724 1 58.57 ? 414 D 1
+ATOM 7666 O OD1 . ASN Dxp A 187 ? 38.978 12.799 57.832 1 63.01 ? 414 D 1
+ATOM 7667 N ND2 . ASN Dxp A 187 ? 39.199 12.492 55.618 1 60.06 ? 414 D 1
+ATOM 7668 N N . LYS Dxp A 188 ? 36.183 11.116 53.204 1 50.9 ? 415 D 1
+ATOM 7669 C CA . LYS Dxp A 188 ? 36.462 9.978 52.33 1 50.4 ? 415 D 1
+ATOM 7670 C C . LYS Dxp A 188 ? 37.297 10.385 51.098 1 49.67 ? 415 D 1
+ATOM 7671 O O . LYS Dxp A 188 ? 36.75 10.897 50.103 1 49.78 ? 415 D 1
+ATOM 7672 C CB . LYS Dxp A 188 ? 35.151 9.247 51.911 1 50.11 ? 415 D 1
+ATOM 7673 N N . PHE Dxp A 189 ? 38.606 10.132 51.179 1 47.85 ? 416 D 1
+ATOM 7674 C CA . PHE Dxp A 189 ? 39.538 10.301 50.07 1 46.14 ? 416 D 1
+ATOM 7675 C C . PHE Dxp A 189 ? 39.692 9.072 49.229 1 45.91 ? 416 D 1
+ATOM 7676 O O . PHE Dxp A 189 ? 39.799 7.97 49.736 1 47.66 ? 416 D 1
+ATOM 7677 C CB . PHE Dxp A 189 ? 40.901 10.726 50.596 1 46.15 ? 416 D 1
+ATOM 7678 C CG . PHE Dxp A 189 ? 40.884 12.092 51.168 1 44.07 ? 416 D 1
+ATOM 7679 C CD1 . PHE Dxp A 189 ? 40.499 12.295 52.502 1 41.91 ? 416 D 1
+ATOM 7680 C CD2 . PHE Dxp A 189 ? 41.136 13.191 50.351 1 40.7 ? 416 D 1
+ATOM 7681 C CE1 . PHE Dxp A 189 ? 40.445 13.584 53.046 1 40.47 ? 416 D 1
+ATOM 7682 C CE2 . PHE Dxp A 189 ? 41.053 14.469 50.857 1 41.12 ? 416 D 1
+ATOM 7683 C CZ . PHE Dxp A 189 ? 40.701 14.667 52.233 1 42.74 ? 416 D 1
+ATOM 7684 N N . SER Dxp A 190 ? 39.712 9.259 47.919 1 43.73 ? 417 D 1
+ATOM 7685 C CA . SER Dxp A 190 ? 39.788 8.154 47.038 1 41.21 ? 417 D 1
+ATOM 7686 C C . SER Dxp A 190 ? 40.269 8.759 45.751 1 40.75 ? 417 D 1
+ATOM 7687 O O . SER Dxp A 190 ? 40.454 9.963 45.672 1 40.17 ? 417 D 1
+ATOM 7688 C CB . SER Dxp A 190 ? 38.406 7.544 46.831 1 41.26 ? 417 D 1
+ATOM 7689 O OG . SER Dxp A 190 ? 37.714 8.247 45.827 1 38.47 ? 417 D 1
+ATOM 7690 N N . ILE Dxp A 191 ? 40.443 7.897 44.749 1 39.44 ? 418 D 1
+ATOM 7691 C CA . ILE Dxp A 191 ? 40.875 8.243 43.412 1 38.31 ? 418 D 1
+ATOM 7692 C C . ILE Dxp A 191 ? 39.878 9.15 42.72 1 37.74 ? 418 D 1
+ATOM 7693 O O . ILE Dxp A 191 ? 40.252 10.057 41.96 1 38.4 ? 418 D 1
+ATOM 7694 C CB . ILE Dxp A 191 ? 41.235 6.974 42.618 1 37.63 ? 418 D 1
+ATOM 7695 C CG1 . ILE Dxp A 191 ? 42.349 7.275 41.648 1 39.35 ? 418 D 1
+ATOM 7696 C CG2 . ILE Dxp A 191 ? 40.009 6.304 41.967 1 38.06 ? 418 D 1
+ATOM 7697 C CD1 . ILE Dxp A 191 ? 41.814 7.446 40.267 1 44.01 ? 418 D 1
+ATOM 7698 N N . LYS Dxp A 192 ? 38.608 8.929 43.009 1 37.3 ? 419 D 1
+ATOM 7699 C CA . LYS Dxp A 192 ? 37.519 9.821 42.55 1 36.79 ? 419 D 1
+ATOM 7700 C C . LYS Dxp A 192 ? 37.642 11.259 43.145 1 36 ? 419 D 1
+ATOM 7701 O O . LYS Dxp A 192 ? 37.373 12.266 42.469 1 37.14 ? 419 D 1
+ATOM 7702 C CB . LYS Dxp A 192 ? 36.18 9.18 42.877 1 37.31 ? 419 D 1
+ATOM 7703 C CG . LYS Dxp A 192 ? 35.891 7.936 42.06 1 38.64 ? 419 D 1
+ATOM 7704 C CD . LYS Dxp A 192 ? 35.914 8.318 40.57 1 37.83 ? 419 D 1
+ATOM 7705 C CE . LYS Dxp A 192 ? 35.69 7.12 39.703 1 39.84 ? 419 D 1
+ATOM 7706 N NZ . LYS Dxp A 192 ? 36.039 7.34 38.252 1 43.26 ? 419 D 1
+ATOM 7707 N N . SER Dxp A 193 ? 38.12 11.374 44.374 1 34.34 ? 420 D 1
+ATOM 7708 C CA . SER Dxp A 193 ? 38.377 12.692 44.903 1 33.13 ? 420 D 1
+ATOM 7709 C C . SER Dxp A 193 ? 39.637 13.326 44.283 1 32.23 ? 420 D 1
+ATOM 7710 O O . SER Dxp A 193 ? 39.685 14.532 44.131 1 33.21 ? 420 D 1
+ATOM 7711 C CB . SER Dxp A 193 ? 38.351 12.698 46.419 1 32.55 ? 420 D 1
+ATOM 7712 O OG . SER Dxp A 193 ? 39.487 12.076 46.933 1 33.8 ? 420 D 1
+ATOM 7713 N N . ASP Dxp A 194 ? 40.625 12.53 43.86 1 31.96 ? 421 D 1
+ATOM 7714 C CA . ASP Dxp A 194 ? 41.728 13.014 43.013 1 29.67 ? 421 D 1
+ATOM 7715 C C . ASP Dxp A 194 ? 41.234 13.517 41.637 1 28.36 ? 421 D 1
+ATOM 7716 O O . ASP Dxp A 194 ? 41.797 14.438 41.066 1 29.3 ? 421 D 1
+ATOM 7717 C CB . ASP Dxp A 194 ? 42.785 11.917 42.761 1 30.85 ? 421 D 1
+ATOM 7718 C CG . ASP Dxp A 194 ? 43.685 11.594 43.962 1 32.36 ? 421 D 1
+ATOM 7719 O OD1 . ASP Dxp A 194 ? 43.807 12.342 44.964 1 31.7 ? 421 D 1
+ATOM 7720 O OD2 . ASP Dxp A 194 ? 44.336 10.531 43.857 1 35.7 ? 421 D 1
+ATOM 7721 N N . VAL Dxp A 195 ? 40.199 12.92 41.076 1 27.63 ? 422 D 1
+ATOM 7722 C CA . VAL Dxp A 195 ? 39.656 13.363 39.766 1 26.25 ? 422 D 1
+ATOM 7723 C C . VAL Dxp A 195 ? 38.953 14.721 39.92 1 25.88 ? 422 D 1
+ATOM 7724 O O . VAL Dxp A 195 ? 39.072 15.614 39.071 1 25.45 ? 422 D 1
+ATOM 7725 C CB . VAL Dxp A 195 ? 38.619 12.338 39.203 1 27.44 ? 422 D 1
+ATOM 7726 C CG1 . VAL Dxp A 195 ? 37.799 12.93 38.021 1 26.54 ? 422 D 1
+ATOM 7727 C CG2 . VAL Dxp A 195 ? 39.289 10.993 38.803 1 28.14 ? 422 D 1
+ATOM 7728 N N . TRP Dxp A 196 ? 38.171 14.861 40.991 1 25.68 ? 423 D 1
+ATOM 7729 C CA . TRP Dxp A 196 ? 37.64 16.141 41.38 1 24.47 ? 423 D 1
+ATOM 7730 C C . TRP Dxp A 196 ? 38.765 17.213 41.411 1 24.03 ? 423 D 1
+ATOM 7731 O O . TRP Dxp A 196 ? 38.638 18.222 40.738 1 24.66 ? 423 D 1
+ATOM 7732 C CB . TRP Dxp A 196 ? 36.914 16.074 42.74 1 24.44 ? 423 D 1
+ATOM 7733 C CG . TRP Dxp A 196 ? 36.285 17.409 43.017 1 25.28 ? 423 D 1
+ATOM 7734 C CD1 . TRP Dxp A 196 ? 36.935 18.594 43.341 1 23.72 ? 423 D 1
+ATOM 7735 C CD2 . TRP Dxp A 196 ? 34.872 17.725 42.973 1 26.39 ? 423 D 1
+ATOM 7736 N NE1 . TRP Dxp A 196 ? 35.994 19.624 43.461 1 25.27 ? 423 D 1
+ATOM 7737 C CE2 . TRP Dxp A 196 ? 34.736 19.117 43.282 1 23.39 ? 423 D 1
+ATOM 7738 C CE3 . TRP Dxp A 196 ? 33.717 16.972 42.693 1 22.09 ? 423 D 1
+ATOM 7739 C CZ2 . TRP Dxp A 196 ? 33.51 19.754 43.315 1 25.33 ? 423 D 1
+ATOM 7740 C CZ3 . TRP Dxp A 196 ? 32.507 17.603 42.717 1 24.93 ? 423 D 1
+ATOM 7741 C CH2 . TRP Dxp A 196 ? 32.396 18.995 43.009 1 25.21 ? 423 D 1
+ATOM 7742 N N . ALA Dxp A 197 ? 39.817 16.99 42.186 1 22.61 ? 424 D 1
+ATOM 7743 C CA . ALA Dxp A 197 ? 40.94 17.904 42.33 1 23.86 ? 424 D 1
+ATOM 7744 C C . ALA Dxp A 197 ? 41.646 18.125 40.984 1 25.77 ? 424 D 1
+ATOM 7745 O O . ALA Dxp A 197 ? 42.013 19.269 40.645 1 26.94 ? 424 D 1
+ATOM 7746 C CB . ALA Dxp A 197 ? 41.93 17.383 43.413 1 22.44 ? 424 D 1
+ATOM 7747 N N . PHE Dxp A 198 ? 41.81 17.053 40.187 1 25.63 ? 425 D 1
+ATOM 7748 C CA . PHE Dxp A 198 ? 42.263 17.236 38.792 1 25.36 ? 425 D 1
+ATOM 7749 C C . PHE Dxp A 198 ? 41.441 18.251 37.998 1 24.16 ? 425 D 1
+ATOM 7750 O O . PHE Dxp A 198 ? 42.001 19.044 37.257 1 25.31 ? 425 D 1
+ATOM 7751 C CB . PHE Dxp A 198 ? 42.24 15.905 38.014 1 25.77 ? 425 D 1
+ATOM 7752 C CG . PHE Dxp A 198 ? 42.799 16.022 36.617 1 25.54 ? 425 D 1
+ATOM 7753 C CD1 . PHE Dxp A 198 ? 44.175 16.153 36.414 1 25.7 ? 425 D 1
+ATOM 7754 C CD2 . PHE Dxp A 198 ? 41.963 16.012 35.515 1 24.96 ? 425 D 1
+ATOM 7755 C CE1 . PHE Dxp A 198 ? 44.708 16.264 35.128 1 22.24 ? 425 D 1
+ATOM 7756 C CE2 . PHE Dxp A 198 ? 42.493 16.106 34.24 1 26.58 ? 425 D 1
+ATOM 7757 C CZ . PHE Dxp A 198 ? 43.867 16.24 34.061 1 24.14 ? 425 D 1
+ATOM 7758 N N . GLY Dxp A 199 ? 40.114 18.205 38.094 1 23.5 ? 426 D 1
+ATOM 7759 C CA . GLY Dxp A 199 ? 39.256 19.216 37.442 1 22.86 ? 426 D 1
+ATOM 7760 C C . GLY Dxp A 199 ? 39.586 20.668 37.837 1 23.11 ? 426 D 1
+ATOM 7761 O O . GLY Dxp A 199 ? 39.506 21.546 37.01 1 22.76 ? 426 D 1
+ATOM 7762 N N . VAL Dxp A 200 ? 40.031 20.888 39.083 1 23.56 ? 427 D 1
+ATOM 7763 C CA . VAL Dxp A 200 ? 40.426 22.185 39.568 1 23.91 ? 427 D 1
+ATOM 7764 C C . VAL Dxp A 200 ? 41.812 22.5 39.027 1 26.02 ? 427 D 1
+ATOM 7765 O O . VAL Dxp A 200 ? 42.11 23.638 38.625 1 27.97 ? 427 D 1
+ATOM 7766 C CB . VAL Dxp A 200 ? 40.426 22.252 41.116 1 23.33 ? 427 D 1
+ATOM 7767 C CG1 . VAL Dxp A 200 ? 40.67 23.699 41.581 1 24.21 ? 427 D 1
+ATOM 7768 C CG2 . VAL Dxp A 200 ? 39.107 21.704 41.732 1 21.86 ? 427 D 1
+ATOM 7769 N N . LEU Dxp A 201 ? 42.679 21.488 38.996 1 27.39 ? 428 D 1
+ATOM 7770 C CA . LEU Dxp A 201 ? 43.996 21.616 38.387 1 26.8 ? 428 D 1
+ATOM 7771 C C . LEU Dxp A 201 ? 43.842 22.016 36.931 1 27.03 ? 428 D 1
+ATOM 7772 O O . LEU Dxp A 201 ? 44.48 22.969 36.498 1 28.98 ? 428 D 1
+ATOM 7773 C CB . LEU Dxp A 201 ? 44.807 20.35 38.609 1 27.41 ? 428 D 1
+ATOM 7774 C CG . LEU Dxp A 201 ? 46.177 20.149 37.937 1 28.64 ? 428 D 1
+ATOM 7775 C CD1 . LEU Dxp A 201 ? 46.933 21.404 37.763 1 23.34 ? 428 D 1
+ATOM 7776 C CD2 . LEU Dxp A 201 ? 46.998 19.13 38.717 1 25.78 ? 428 D 1
+ATOM 7777 N N . LEU Dxp A 202 ? 42.949 21.386 36.171 1 26.64 ? 429 D 1
+ATOM 7778 C CA . LEU Dxp A 202 ? 42.652 21.867 34.762 1 25.35 ? 429 D 1
+ATOM 7779 C C . LEU Dxp A 202 ? 42.175 23.314 34.68 1 26.22 ? 429 D 1
+ATOM 7780 O O . LEU Dxp A 202 ? 42.55 24.062 33.744 1 25.52 ? 429 D 1
+ATOM 7781 C CB . LEU Dxp A 202 ? 41.521 21.052 34.137 1 25.32 ? 429 D 1
+ATOM 7782 C CG . LEU Dxp A 202 ? 41.78 19.687 33.543 1 26.22 ? 429 D 1
+ATOM 7783 C CD1 . LEU Dxp A 202 ? 40.411 19.163 32.999 1 24.1 ? 429 D 1
+ATOM 7784 C CD2 . LEU Dxp A 202 ? 42.82 19.922 32.429 1 24.76 ? 429 D 1
+ATOM 7785 N N . TRP Dxp A 203 ? 41.276 23.689 35.624 1 25.71 ? 430 D 1
+ATOM 7786 C CA . TRP Dxp A 203 ? 40.882 25.097 35.796 1 25.2 ? 430 D 1
+ATOM 7787 C C . TRP Dxp A 203 ? 42.075 26.042 36.052 1 25.1 ? 430 D 1
+ATOM 7788 O O . TRP Dxp A 203 ? 42.133 27.164 35.455 1 25.85 ? 430 D 1
+ATOM 7789 C CB . TRP Dxp A 203 ? 39.756 25.26 36.857 1 24.34 ? 430 D 1
+ATOM 7790 C CG . TRP Dxp A 203 ? 39.046 26.58 36.771 1 23.41 ? 430 D 1
+ATOM 7791 C CD1 . TRP Dxp A 203 ? 37.897 26.885 36.043 1 21.32 ? 430 D 1
+ATOM 7792 C CD2 . TRP Dxp A 203 ? 39.459 27.804 37.397 1 24.07 ? 430 D 1
+ATOM 7793 N NE1 . TRP Dxp A 203 ? 37.587 28.226 36.202 1 24.01 ? 430 D 1
+ATOM 7794 C CE2 . TRP Dxp A 203 ? 38.524 28.82 37.004 1 24.59 ? 430 D 1
+ATOM 7795 C CE3 . TRP Dxp A 203 ? 40.527 28.153 38.234 1 23.93 ? 430 D 1
+ATOM 7796 C CZ2 . TRP Dxp A 203 ? 38.631 30.148 37.438 1 23.1 ? 430 D 1
+ATOM 7797 C CZ3 . TRP Dxp A 203 ? 40.636 29.494 38.657 1 25.19 ? 430 D 1
+ATOM 7798 C CH2 . TRP Dxp A 203 ? 39.67 30.458 38.282 1 22.89 ? 430 D 1
+ATOM 7799 N N . GLU Dxp A 204 ? 43.009 25.65 36.94 1 24.81 ? 431 D 1
+ATOM 7800 C CA . GLU Dxp A 204 ? 44.224 26.496 37.163 1 24.61 ? 431 D 1
+ATOM 7801 C C . GLU Dxp A 204 ? 45.082 26.638 35.88 1 24.84 ? 431 D 1
+ATOM 7802 O O . GLU Dxp A 204 ? 45.708 27.643 35.603 1 24.78 ? 431 D 1
+ATOM 7803 C CB . GLU Dxp A 204 ? 45.137 25.906 38.212 1 24.71 ? 431 D 1
+ATOM 7804 C CG . GLU Dxp A 204 ? 44.474 25.52 39.526 1 24.71 ? 431 D 1
+ATOM 7805 C CD . GLU Dxp A 204 ? 45.509 25.019 40.553 1 22.69 ? 431 D 1
+ATOM 7806 O OE1 . GLU Dxp A 204 ? 46.278 25.826 41.102 1 19.37 ? 431 D 1
+ATOM 7807 O OE2 . GLU Dxp A 204 ? 45.534 23.835 40.843 1 19.45 ? 431 D 1
+ATOM 7808 N N . ILE Dxp A 205 ? 45.179 25.559 35.149 1 25.51 ? 432 D 1
+ATOM 7809 C CA . ILE Dxp A 205 ? 45.918 25.572 33.928 1 25.41 ? 432 D 1
+ATOM 7810 C C . ILE Dxp A 205 ? 45.268 26.571 32.956 1 25.01 ? 432 D 1
+ATOM 7811 O O . ILE Dxp A 205 ? 45.961 27.449 32.425 1 25.67 ? 432 D 1
+ATOM 7812 C CB . ILE Dxp A 205 ? 46.098 24.078 33.335 1 26.06 ? 432 D 1
+ATOM 7813 C CG1 . ILE Dxp A 205 ? 47.153 23.278 34.163 1 23.43 ? 432 D 1
+ATOM 7814 C CG2 . ILE Dxp A 205 ? 46.612 24.182 31.921 1 25.11 ? 432 D 1
+ATOM 7815 C CD1 . ILE Dxp A 205 ? 47.08 21.752 33.961 1 23.7 ? 432 D 1
+ATOM 7816 N N . ALA Dxp A 206 ? 43.95 26.44 32.723 1 24.14 ? 433 D 1
+ATOM 7817 C CA . ALA Dxp A 206 ? 43.249 27.236 31.702 1 23.87 ? 433 D 1
+ATOM 7818 C C . ALA Dxp A 206 ? 43.351 28.736 31.982 1 24.24 ? 433 D 1
+ATOM 7819 O O . ALA Dxp A 206 ? 43.166 29.53 31.087 1 26.04 ? 433 D 1
+ATOM 7820 C CB . ALA Dxp A 206 ? 41.725 26.81 31.59 1 23.62 ? 433 D 1
+ATOM 7821 N N . THR Dxp A 207 ? 43.574 29.11 33.241 1 24.5 ? 434 D 1
+ATOM 7822 C CA . THR Dxp A 207 ? 43.5 30.505 33.714 1 23.82 ? 434 D 1
+ATOM 7823 C C . THR Dxp A 207 ? 44.898 30.957 34.045 1 25.44 ? 434 D 1
+ATOM 7824 O O . THR Dxp A 207 ? 45.087 32.041 34.585 1 26.54 ? 434 D 1
+ATOM 7825 C CB . THR Dxp A 207 ? 42.677 30.62 34.984 1 23.31 ? 434 D 1
+ATOM 7826 O OG1 . THR Dxp A 207 ? 43.15 29.666 35.93 1 26.64 ? 434 D 1
+ATOM 7827 C CG2 . THR Dxp A 207 ? 41.178 30.296 34.704 1 20.96 ? 434 D 1
+ATOM 7828 N N . TYR Dxp A 208 ? 45.896 30.129 33.678 1 25.46 ? 435 D 1
+ATOM 7829 C CA . TYR Dxp A 208 ? 47.284 30.413 33.944 1 24.42 ? 435 D 1
+ATOM 7830 C C . TYR Dxp A 208 ? 47.567 30.726 35.441 1 25.09 ? 435 D 1
+ATOM 7831 O O . TYR Dxp A 208 ? 48.268 31.673 35.769 1 24.52 ? 435 D 1
+ATOM 7832 C CB . TYR Dxp A 208 ? 47.761 31.547 33.041 1 23.25 ? 435 D 1
+ATOM 7833 C CG . TYR Dxp A 208 ? 47.919 31.15 31.588 1 22.27 ? 435 D 1
+ATOM 7834 C CD1 . TYR Dxp A 208 ? 49.153 30.716 31.075 1 23.04 ? 435 D 1
+ATOM 7835 C CD2 . TYR Dxp A 208 ? 46.852 31.256 30.706 1 23.42 ? 435 D 1
+ATOM 7836 C CE1 . TYR Dxp A 208 ? 49.3 30.381 29.712 1 20.14 ? 435 D 1
+ATOM 7837 C CE2 . TYR Dxp A 208 ? 47.006 30.927 29.364 1 23.69 ? 435 D 1
+ATOM 7838 C CZ . TYR Dxp A 208 ? 48.232 30.477 28.894 1 21.71 ? 435 D 1
+ATOM 7839 O OH . TYR Dxp A 208 ? 48.318 30.152 27.557 1 24.12 ? 435 D 1
+ATOM 7840 N N . GLY Dxp A 209 ? 47.027 29.914 36.335 1 24.93 ? 436 D 1
+ATOM 7841 C CA . GLY Dxp A 209 ? 47.368 30.042 37.713 1 26.4 ? 436 D 1
+ATOM 7842 C C . GLY Dxp A 209 ? 46.442 30.91 38.547 1 28.88 ? 436 D 1
+ATOM 7843 O O . GLY Dxp A 209 ? 46.861 31.37 39.639 1 30.39 ? 436 D 1
+ATOM 7844 N N . MET Dxp A 210 ? 45.215 31.157 38.103 1 29.09 ? 437 D 1
+ATOM 7845 C CA . MET Dxp A 210 ? 44.289 31.825 38.983 1 32.89 ? 437 D 1
+ATOM 7846 C C . MET Dxp A 210 ? 43.952 30.964 40.187 1 30.69 ? 437 D 1
+ATOM 7847 O O . MET Dxp A 210 ? 44.036 29.741 40.141 1 29.93 ? 437 D 1
+ATOM 7848 C CB . MET Dxp A 210 ? 42.977 32.173 38.319 1 32.93 ? 437 D 1
+ATOM 7849 C CG . MET Dxp A 210 ? 42.907 33.507 37.669 1 37.25 ? 437 D 1
+ATOM 7850 S SD . MET Dxp A 210 ? 41.206 33.859 37.073 1 43.35 ? 437 D 1
+ATOM 7851 C CE . MET Dxp A 210 ? 41.784 35.152 35.903 1 37.94 ? 437 D 1
+ATOM 7852 N N . SER Dxp A 211 ? 43.574 31.652 41.258 1 29.9 ? 438 D 1
+ATOM 7853 C CA . SER Dxp A 211 ? 42.974 31.063 42.423 1 29.57 ? 438 D 1
+ATOM 7854 C C . SER Dxp A 211 ? 41.591 30.664 42.075 1 28.11 ? 438 D 1
+ATOM 7855 O O . SER Dxp A 211 ? 40.85 31.432 41.483 1 29.52 ? 438 D 1
+ATOM 7856 C CB . SER Dxp A 211 ? 42.985 32.055 43.579 1 28.7 ? 438 D 1
+ATOM 7857 O OG . SER Dxp A 211 ? 44.316 32.109 43.942 1 32.28 ? 438 D 1
+ATOM 7858 N N . PRO Dxp A 212 ? 41.244 29.428 42.388 1 27.88 ? 439 D 1
+ATOM 7859 C CA . PRO Dxp A 212 ? 39.94 28.981 41.929 1 27.14 ? 439 D 1
+ATOM 7860 C C . PRO Dxp A 212 ? 38.831 29.572 42.84 1 26.98 ? 439 D 1
+ATOM 7861 O O . PRO Dxp A 212 ? 39.165 30.042 43.911 1 25.6 ? 439 D 1
+ATOM 7862 C CB . PRO Dxp A 212 ? 40.078 27.468 42.06 1 26.57 ? 439 D 1
+ATOM 7863 C CG . PRO Dxp A 212 ? 40.93 27.288 43.24 1 26.46 ? 439 D 1
+ATOM 7864 C CD . PRO Dxp A 212 ? 41.974 28.366 43.102 1 25.98 ? 439 D 1
+ATOM 7865 N N . TYR Dxp A 213 ? 37.551 29.531 42.424 1 27.3 ? 440 D 1
+ATOM 7866 C CA . TYR Dxp A 213 ? 36.447 30.198 43.15 1 27.77 ? 440 D 1
+ATOM 7867 C C . TYR Dxp A 213 ? 36.871 31.599 43.624 1 28.97 ? 440 D 1
+ATOM 7868 O O . TYR Dxp A 213 ? 36.697 31.912 44.803 1 28.97 ? 440 D 1
+ATOM 7869 C CB . TYR Dxp A 213 ? 35.934 29.371 44.355 1 27.18 ? 440 D 1
+ATOM 7870 C CG . TYR Dxp A 213 ? 35.611 27.93 43.984 1 27.29 ? 440 D 1
+ATOM 7871 C CD1 . TYR Dxp A 213 ? 36.541 26.912 44.165 1 22.08 ? 440 D 1
+ATOM 7872 C CD2 . TYR Dxp A 213 ? 34.381 27.601 43.404 1 25.38 ? 440 D 1
+ATOM 7873 C CE1 . TYR Dxp A 213 ? 36.22 25.601 43.761 1 22.8 ? 440 D 1
+ATOM 7874 C CE2 . TYR Dxp A 213 ? 34.064 26.28 43.002 1 22.65 ? 440 D 1
+ATOM 7875 C CZ . TYR Dxp A 213 ? 34.98 25.3 43.177 1 23.51 ? 440 D 1
+ATOM 7876 O OH . TYR Dxp A 213 ? 34.664 24.032 42.726 1 23.77 ? 440 D 1
+ATOM 7877 N N . PRO Dxp A 214 ? 37.486 32.413 42.731 1 30.01 ? 441 D 1
+ATOM 7878 C CA . PRO Dxp A 214 ? 38.001 33.741 43.131 1 31.31 ? 441 D 1
+ATOM 7879 C C . PRO Dxp A 214 ? 36.893 34.659 43.64 1 32.81 ? 441 D 1
+ATOM 7880 O O . PRO Dxp A 214 ? 35.95 35.016 42.918 1 33.69 ? 441 D 1
+ATOM 7881 C CB . PRO Dxp A 214 ? 38.625 34.304 41.822 1 31.38 ? 441 D 1
+ATOM 7882 C CG . PRO Dxp A 214 ? 37.971 33.526 40.684 1 29.62 ? 441 D 1
+ATOM 7883 C CD . PRO Dxp A 214 ? 37.749 32.133 41.295 1 30.23 ? 441 D 1
+ATOM 7884 N N . GLY Dxp A 215 ? 36.993 34.967 44.92 1 33.79 ? 442 D 1
+ATOM 7885 C CA . GLY Dxp A 215 ? 36.189 35.964 45.538 1 33.58 ? 442 D 1
+ATOM 7886 C C . GLY Dxp A 215 ? 35.112 35.353 46.336 1 33.47 ? 442 D 1
+ATOM 7887 O O . GLY Dxp A 215 ? 34.353 36.055 46.961 1 34.59 ? 442 D 1
+ATOM 7888 N N . ILE Dxp A 216 ? 35.009 34.038 46.238 1 34.07 ? 443 D 1
+ATOM 7889 C CA . ILE Dxp A 216 ? 34.061 33.235 47.009 1 33.16 ? 443 D 1
+ATOM 7890 C C . ILE Dxp A 216 ? 34.678 32.823 48.342 1 34.92 ? 443 D 1
+ATOM 7891 O O . ILE Dxp A 216 ? 35.795 32.279 48.415 1 35.28 ? 443 D 1
+ATOM 7892 C CB . ILE Dxp A 216 ? 33.616 31.998 46.216 1 31.36 ? 443 D 1
+ATOM 7893 C CG1 . ILE Dxp A 216 ? 33.05 32.474 44.9 1 29.39 ? 443 D 1
+ATOM 7894 C CG2 . ILE Dxp A 216 ? 32.571 31.203 46.981 1 28.64 ? 443 D 1
+ATOM 7895 C CD1 . ILE Dxp A 216 ? 32.472 31.42 43.961 1 28.87 ? 443 D 1
+ATOM 7896 N N . ASP Dxp A 217 ? 33.934 33.098 49.392 1 36.2 ? 444 D 1
+ATOM 7897 C CA . ASP Dxp A 217 ? 34.355 32.785 50.733 1 37.8 ? 444 D 1
+ATOM 7898 C C . ASP Dxp A 217 ? 34.328 31.299 50.905 1 37.03 ? 444 D 1
+ATOM 7899 O O . ASP Dxp A 217 ? 33.363 30.65 50.53 1 36.98 ? 444 D 1
+ATOM 7900 C CB . ASP Dxp A 217 ? 33.436 33.48 51.822 1 39.14 ? 444 D 1
+ATOM 7901 C CG . ASP Dxp A 217 ? 34.089 33.459 53.242 1 43.65 ? 444 D 1
+ATOM 7902 O OD1 . ASP Dxp A 217 ? 33.907 32.424 53.971 1 44.43 ? 444 D 1
+ATOM 7903 O OD2 . ASP Dxp A 217 ? 34.82 34.452 53.585 1 44.23 ? 444 D 1
+ATOM 7904 N N . LEU Dxp A 218 ? 35.384 30.777 51.531 1 37.85 ? 445 D 1
+ATOM 7905 C CA . LEU Dxp A 218 ? 35.519 29.348 51.822 1 37.2 ? 445 D 1
+ATOM 7906 C C . LEU Dxp A 218 ? 34.301 28.72 52.494 1 37.19 ? 445 D 1
+ATOM 7907 O O . LEU Dxp A 218 ? 34.008 27.525 52.271 1 36.9 ? 445 D 1
+ATOM 7908 C CB . LEU Dxp A 218 ? 36.765 29.105 52.665 1 37.43 ? 445 D 1
+ATOM 7909 C CG . LEU Dxp A 218 ? 38.088 29.397 51.945 1 38.14 ? 445 D 1
+ATOM 7910 C CD1 . LEU Dxp A 218 ? 39.272 29.343 52.881 1 35.75 ? 445 D 1
+ATOM 7911 C CD2 . LEU Dxp A 218 ? 38.302 28.451 50.798 1 39.08 ? 445 D 1
+ATOM 7912 N N . SER Dxp A 219 ? 33.593 29.516 53.301 1 36.05 ? 446 D 1
+ATOM 7913 C CA . SER Dxp A 219 ? 32.455 29.024 54.089 1 35.13 ? 446 D 1
+ATOM 7914 C C . SER Dxp A 219 ? 31.305 28.694 53.154 1 35.66 ? 446 D 1
+ATOM 7915 O O . SER Dxp A 219 ? 30.401 27.883 53.499 1 35.43 ? 446 D 1
+ATOM 7916 C CB . SER Dxp A 219 ? 31.997 30.109 55.093 1 35.21 ? 446 D 1
+ATOM 7917 O OG . SER Dxp A 219 ? 31.331 31.19 54.443 1 32.48 ? 446 D 1
+ATOM 7918 N N . GLN Dxp A 220 ? 31.341 29.321 51.964 1 34.83 ? 447 D 1
+ATOM 7919 C CA . GLN Dxp A 220 ? 30.248 29.155 50.995 1 34.15 ? 447 D 1
+ATOM 7920 C C . GLN Dxp A 220 ? 30.474 28.024 50.013 1 33.31 ? 447 D 1
+ATOM 7921 O O . GLN Dxp A 220 ? 29.551 27.591 49.311 1 33.97 ? 447 D 1
+ATOM 7922 C CB . GLN Dxp A 220 ? 29.927 30.482 50.284 1 34.34 ? 447 D 1
+ATOM 7923 C CG . GLN Dxp A 220 ? 29.441 31.578 51.232 1 32.86 ? 447 D 1
+ATOM 7924 C CD . GLN Dxp A 220 ? 28.27 31.116 52.08 1 36.74 ? 447 D 1
+ATOM 7925 O OE1 . GLN Dxp A 220 ? 27.195 30.776 51.561 1 35.56 ? 447 D 1
+ATOM 7926 N NE2 . GLN Dxp A 220 ? 28.477 31.084 53.389 1 35.51 ? 447 D 1
+ATOM 7927 N N . VAL Dxp A 221 ? 31.685 27.504 50.003 1 32.06 ? 448 D 1
+ATOM 7928 C CA . VAL Dxp A 221 ? 32.06 26.546 48.964 1 31.55 ? 448 D 1
+ATOM 7929 C C . VAL Dxp A 221 ? 31.195 25.263 48.894 1 31.81 ? 448 D 1
+ATOM 7930 O O . VAL Dxp A 221 ? 30.526 25.021 47.887 1 32.9 ? 448 D 1
+ATOM 7931 C CB . VAL Dxp A 221 ? 33.581 26.362 48.902 1 29.87 ? 448 D 1
+ATOM 7932 C CG1 . VAL Dxp A 221 ? 33.954 25.252 47.932 1 29.99 ? 448 D 1
+ATOM 7933 C CG2 . VAL Dxp A 221 ? 34.19 27.688 48.516 1 27.46 ? 448 D 1
+ATOM 7934 N N . TYR Dxp A 222 ? 31.202 24.455 49.938 1 32.49 ? 449 D 1
+ATOM 7935 C CA . TYR Dxp A 222 ? 30.407 23.254 49.99 1 33.4 ? 449 D 1
+ATOM 7936 C C . TYR Dxp A 222 ? 28.922 23.522 49.592 1 34.39 ? 449 D 1
+ATOM 7937 O O . TYR Dxp A 222 ? 28.393 22.957 48.611 1 33.84 ? 449 D 1
+ATOM 7938 C CB . TYR Dxp A 222 ? 30.486 22.638 51.402 1 32.88 ? 449 D 1
+ATOM 7939 C CG . TYR Dxp A 222 ? 29.832 21.273 51.448 1 33.71 ? 449 D 1
+ATOM 7940 C CD1 . TYR Dxp A 222 ? 30.563 20.141 51.099 1 30.37 ? 449 D 1
+ATOM 7941 C CD2 . TYR Dxp A 222 ? 28.465 21.119 51.77 1 31.05 ? 449 D 1
+ATOM 7942 C CE1 . TYR Dxp A 222 ? 29.998 18.906 51.064 1 32.43 ? 449 D 1
+ATOM 7943 C CE2 . TYR Dxp A 222 ? 27.884 19.861 51.731 1 33.17 ? 449 D 1
+ATOM 7944 C CZ . TYR Dxp A 222 ? 28.663 18.75 51.374 1 34.11 ? 449 D 1
+ATOM 7945 O OH . TYR Dxp A 222 ? 28.142 17.449 51.358 1 36.52 ? 449 D 1
+ATOM 7946 N N . GLU Dxp A 223 ? 28.26 24.358 50.399 1 34.96 ? 450 D 1
+ATOM 7947 C CA . GLU Dxp A 223 ? 26.879 24.843 50.163 1 34.49 ? 450 D 1
+ATOM 7948 C C . GLU Dxp A 223 ? 26.599 25.162 48.705 1 32.33 ? 450 D 1
+ATOM 7949 O O . GLU Dxp A 223 ? 25.633 24.75 48.126 1 31.99 ? 450 D 1
+ATOM 7950 C CB . GLU Dxp A 223 ? 26.714 26.12 51.015 1 35.95 ? 450 D 1
+ATOM 7951 C CG . GLU Dxp A 223 ? 25.482 27.008 50.765 1 38.6 ? 450 D 1
+ATOM 7952 C CD . GLU Dxp A 223 ? 24.166 26.334 51.194 1 39.97 ? 450 D 1
+ATOM 7953 O OE1 . GLU Dxp A 223 ? 24.224 25.181 51.576 1 43.59 ? 450 D 1
+ATOM 7954 O OE2 . GLU Dxp A 223 ? 23.086 26.953 51.165 1 40.7 ? 450 D 1
+ATOM 7955 N N . LEU Dxp A 224 ? 27.451 25.974 48.12 1 32.05 ? 451 D 1
+ATOM 7956 C CA . LEU Dxp A 224 ? 27.346 26.331 46.694 1 30.33 ? 451 D 1
+ATOM 7957 C C . LEU Dxp A 224 ? 27.417 25.136 45.723 1 29.68 ? 451 D 1
+ATOM 7958 O O . LEU Dxp A 224 ? 26.728 25.115 44.691 1 29.45 ? 451 D 1
+ATOM 7959 C CB . LEU Dxp A 224 ? 28.428 27.352 46.36 1 29.32 ? 451 D 1
+ATOM 7960 C CG . LEU Dxp A 224 ? 28.108 28.808 46.626 1 31.03 ? 451 D 1
+ATOM 7961 C CD1 . LEU Dxp A 224 ? 29.317 29.665 46.249 1 31.57 ? 451 D 1
+ATOM 7962 C CD2 . LEU Dxp A 224 ? 26.926 29.308 45.827 1 29.03 ? 451 D 1
+ATOM 7963 N N . LEU Dxp A 225 ? 28.294 24.18 46.023 1 29.8 ? 452 D 1
+ATOM 7964 C CA . LEU Dxp A 225 ? 28.501 22.995 45.171 1 30.86 ? 452 D 1
+ATOM 7965 C C . LEU Dxp A 225 ? 27.351 22.055 45.34 1 32.41 ? 452 D 1
+ATOM 7966 O O . LEU Dxp A 225 ? 26.876 21.465 44.34 1 34.01 ? 452 D 1
+ATOM 7967 C CB . LEU Dxp A 225 ? 29.813 22.245 45.503 1 29.84 ? 452 D 1
+ATOM 7968 C CG . LEU Dxp A 225 ? 31.166 22.956 45.283 1 28.66 ? 452 D 1
+ATOM 7969 C CD1 . LEU Dxp A 225 ? 32.27 22.13 45.857 1 31.28 ? 452 D 1
+ATOM 7970 C CD2 . LEU Dxp A 225 ? 31.389 23.241 43.827 1 24.78 ? 452 D 1
+ATOM 7971 N N . GLU Dxp A 226 ? 26.916 21.87 46.587 1 33.62 ? 453 D 1
+ATOM 7972 C CA . GLU Dxp A 226 ? 25.673 21.099 46.879 1 36.35 ? 453 D 1
+ATOM 7973 C C . GLU Dxp A 226 ? 24.474 21.631 46.143 1 34.62 ? 453 D 1
+ATOM 7974 O O . GLU Dxp A 226 ? 23.61 20.874 45.771 1 35.86 ? 453 D 1
+ATOM 7975 C CB . GLU Dxp A 226 ? 25.381 21.061 48.38 1 36.12 ? 453 D 1
+ATOM 7976 C CG . GLU Dxp A 226 ? 24.263 20.078 48.759 1 41.22 ? 453 D 1
+ATOM 7977 C CD . GLU Dxp A 226 ? 24.22 19.775 50.253 1 43.3 ? 453 D 1
+ATOM 7978 O OE1 . GLU Dxp A 226 ? 24.401 20.719 51.083 1 49.4 ? 453 D 1
+ATOM 7979 O OE2 . GLU Dxp A 226 ? 24.012 18.568 50.591 1 52.69 ? 453 D 1
+ATOM 7980 N N . LYS Dxp A 227 ? 24.421 22.936 45.913 1 35.41 ? 454 D 1
+ATOM 7981 C CA . LYS Dxp A 227 ? 23.354 23.554 45.077 1 35.04 ? 454 D 1
+ATOM 7982 C C . LYS Dxp A 227 ? 23.735 23.689 43.593 1 34.8 ? 454 D 1
+ATOM 7983 O O . LYS Dxp A 227 ? 23.19 24.553 42.906 1 34.4 ? 454 D 1
+ATOM 7984 C CB . LYS Dxp A 227 ? 22.937 24.933 45.663 1 36.48 ? 454 D 1
+ATOM 7985 C CG . LYS Dxp A 227 ? 22.593 24.936 47.212 1 35.42 ? 454 D 1
+ATOM 7986 C CD . LYS Dxp A 227 ? 21.122 25.047 47.498 1 37.22 ? 454 D 1
+ATOM 7987 C CE . LYS Dxp A 227 ? 20.671 24.63 48.918 1 38.35 ? 454 D 1
+ATOM 7988 N NZ . LYS Dxp A 227 ? 21.582 25.075 50.002 1 37.75 ? 454 D 1
+ATOM 7989 N N . ASP Dxp A 228 ? 24.641 22.813 43.098 1 34.5 ? 455 D 1
+ATOM 7990 C CA . ASP Dxp A 228 ? 25.068 22.711 41.653 1 33.46 ? 455 D 1
+ATOM 7991 C C . ASP Dxp A 228 ? 25.867 23.894 41.038 1 32.11 ? 455 D 1
+ATOM 7992 O O . ASP Dxp A 228 ? 25.989 24.005 39.797 1 31.71 ? 455 D 1
+ATOM 7993 C CB . ASP Dxp A 228 ? 23.909 22.355 40.719 1 33.18 ? 455 D 1
+ATOM 7994 C CG . ASP Dxp A 228 ? 23.23 21.073 41.099 1 38.25 ? 455 D 1
+ATOM 7995 O OD1 . ASP Dxp A 228 ? 23.937 20.166 41.574 1 42.65 ? 455 D 1
+ATOM 7996 O OD2 . ASP Dxp A 228 ? 21.973 20.977 40.98 1 42.89 ? 455 D 1
+ATOM 7997 N N . TYR Dxp A 229 ? 26.404 24.775 41.888 1 31.18 ? 456 D 1
+ATOM 7998 C CA . TYR Dxp A 229 ? 27.279 25.833 41.41 1 29.86 ? 456 D 1
+ATOM 7999 C C . TYR Dxp A 229 ? 28.561 25.144 40.979 1 29.38 ? 456 D 1
+ATOM 8000 O O . TYR Dxp A 229 ? 29.017 24.225 41.614 1 30.2 ? 456 D 1
+ATOM 8001 C CB . TYR Dxp A 229 ? 27.551 26.88 42.496 1 29.28 ? 456 D 1
+ATOM 8002 C CG . TYR Dxp A 229 ? 28.464 27.988 41.995 1 30.12 ? 456 D 1
+ATOM 8003 C CD1 . TYR Dxp A 229 ? 27.946 29.096 41.323 1 28.45 ? 456 D 1
+ATOM 8004 C CD2 . TYR Dxp A 229 ? 29.881 27.899 42.163 1 30.61 ? 456 D 1
+ATOM 8005 C CE1 . TYR Dxp A 229 ? 28.793 30.102 40.846 1 25.79 ? 456 D 1
+ATOM 8006 C CE2 . TYR Dxp A 229 ? 30.714 28.89 41.735 1 28.66 ? 456 D 1
+ATOM 8007 C CZ . TYR Dxp A 229 ? 30.156 29.989 41.068 1 29.9 ? 456 D 1
+ATOM 8008 O OH . TYR Dxp A 229 ? 30.983 30.941 40.594 1 31.58 ? 456 D 1
+ATOM 8009 N N . ARG Dxp A 230 ? 29.11 25.549 39.85 1 29.97 ? 457 D 1
+ATOM 8010 C CA . ARG Dxp A 230 ? 30.419 25.1 39.404 1 28.84 ? 457 D 1
+ATOM 8011 C C . ARG Dxp A 230 ? 31.08 26.318 38.741 1 29.63 ? 457 D 1
+ATOM 8012 O O . ARG Dxp A 230 ? 30.368 27.199 38.17 1 29.46 ? 457 D 1
+ATOM 8013 C CB . ARG Dxp A 230 ? 30.272 23.926 38.409 1 29.25 ? 457 D 1
+ATOM 8014 C CG . ARG Dxp A 230 ? 29.589 22.666 38.965 1 26.35 ? 457 D 1
+ATOM 8015 C CD . ARG Dxp A 230 ? 30.466 21.926 39.894 1 23.43 ? 457 D 1
+ATOM 8016 N NE . ARG Dxp A 230 ? 29.923 20.631 40.375 1 28.91 ? 457 D 1
+ATOM 8017 C CZ . ARG Dxp A 230 ? 29.005 20.44 41.332 1 27.53 ? 457 D 1
+ATOM 8018 N NH1 . ARG Dxp A 230 ? 28.421 21.481 41.969 1 21.38 ? 457 D 1
+ATOM 8019 N NH2 . ARG Dxp A 230 ? 28.652 19.18 41.632 1 24 ? 457 D 1
+ATOM 8020 N N . MET Dxp A 231 ? 32.403 26.397 38.837 1 28.6 ? 458 D 1
+ATOM 8021 C CA . MET Dxp A 231 ? 33.132 27.428 38.14 1 30.44 ? 458 D 1
+ATOM 8022 C C . MET Dxp A 231 ? 32.831 27.425 36.665 1 31.97 ? 458 D 1
+ATOM 8023 O O . MET Dxp A 231 ? 32.651 26.372 36.044 1 32.24 ? 458 D 1
+ATOM 8024 C CB . MET Dxp A 231 ? 34.648 27.285 38.356 1 30.67 ? 458 D 1
+ATOM 8025 C CG . MET Dxp A 231 ? 35.161 27.795 39.711 1 29.89 ? 458 D 1
+ATOM 8026 S SD . MET Dxp A 231 ? 36.929 27.602 39.885 1 31.41 ? 458 D 1
+ATOM 8027 C CE . MET Dxp A 231 ? 37.271 25.803 39.947 1 24.96 ? 458 D 1
+ATOM 8028 N N . GLU Dxp A 232 ? 32.804 28.609 36.099 1 34.4 ? 459 D 1
+ATOM 8029 C CA . GLU Dxp A 232 ? 32.484 28.804 34.67 1 37.77 ? 459 D 1
+ATOM 8030 C C . GLU Dxp A 232 ? 33.682 28.488 33.777 1 37.05 ? 459 D 1
+ATOM 8031 O O . GLU Dxp A 232 ? 34.802 28.476 34.243 1 37.1 ? 459 D 1
+ATOM 8032 C CB . GLU Dxp A 232 ? 32.101 30.27 34.438 1 38.13 ? 459 D 1
+ATOM 8033 C CG . GLU Dxp A 232 ? 31.172 30.415 33.277 1 48.88 ? 459 D 1
+ATOM 8034 C CD . GLU Dxp A 232 ? 31.095 31.843 32.732 1 60.76 ? 459 D 1
+ATOM 8035 O OE1 . GLU Dxp A 232 ? 31.522 32.775 33.485 1 63.71 ? 459 D 1
+ATOM 8036 O OE2 . GLU Dxp A 232 ? 30.59 32.002 31.571 1 64.14 ? 459 D 1
+ATOM 8037 N N . ARG Dxp A 233 ? 33.434 28.216 32.5 1 38.55 ? 460 D 1
+ATOM 8038 C CA . ARG Dxp A 233 ? 34.48 28.055 31.48 1 39.68 ? 460 D 1
+ATOM 8039 C C . ARG Dxp A 233 ? 35.343 29.283 31.493 1 40.02 ? 460 D 1
+ATOM 8040 O O . ARG Dxp A 233 ? 34.849 30.387 31.285 1 39.22 ? 460 D 1
+ATOM 8041 C CB . ARG Dxp A 233 ? 33.894 27.887 30.079 1 39.21 ? 460 D 1
+ATOM 8042 C CG . ARG Dxp A 233 ? 34.832 27.135 29.111 1 41.22 ? 460 D 1
+ATOM 8043 C CD . ARG Dxp A 233 ? 34.194 26.876 27.738 1 42.7 ? 460 D 1
+ATOM 8044 N NE . ARG Dxp A 233 ? 33.63 28.125 27.245 1 47.2 ? 460 D 1
+ATOM 8045 C CZ . ARG Dxp A 233 ? 34.251 28.961 26.43 1 51.48 ? 460 D 1
+ATOM 8046 N NH1 . ARG Dxp A 233 ? 35.458 28.655 25.948 1 52.14 ? 460 D 1
+ATOM 8047 N NH2 . ARG Dxp A 233 ? 33.659 30.106 26.093 1 50.37 ? 460 D 1
+ATOM 8048 N N . PRO Dxp A 234 ? 36.651 29.107 31.771 1 40.83 ? 461 D 1
+ATOM 8049 C CA . PRO Dxp A 234 ? 37.589 30.237 31.654 1 41.02 ? 461 D 1
+ATOM 8050 C C . PRO Dxp A 234 ? 37.648 30.74 30.221 1 41.06 ? 461 D 1
+ATOM 8051 O O . PRO Dxp A 234 ? 37.457 29.969 29.307 1 40.55 ? 461 D 1
+ATOM 8052 C CB . PRO Dxp A 234 ? 38.942 29.595 32.016 1 40.67 ? 461 D 1
+ATOM 8053 C CG . PRO Dxp A 234 ? 38.571 28.45 32.835 1 40.2 ? 461 D 1
+ATOM 8054 C CD . PRO Dxp A 234 ? 37.351 27.879 32.168 1 39.8 ? 461 D 1
+ATOM 8055 N N . GLU Dxp A 235 ? 37.925 32.013 30.013 1 41.99 ? 462 D 1
+ATOM 8056 C CA . GLU Dxp A 235 ? 38.043 32.502 28.653 1 43.29 ? 462 D 1
+ATOM 8057 C C . GLU Dxp A 235 ? 39.134 31.748 27.863 1 42.36 ? 462 D 1
+ATOM 8058 O O . GLU Dxp A 235 ? 40.229 31.503 28.385 1 42.43 ? 462 D 1
+ATOM 8059 C CB . GLU Dxp A 235 ? 38.385 33.977 28.685 1 45.36 ? 462 D 1
+ATOM 8060 C CG . GLU Dxp A 235 ? 37.988 34.743 27.431 1 51.68 ? 462 D 1
+ATOM 8061 C CD . GLU Dxp A 235 ? 36.826 35.709 27.712 1 63.35 ? 462 D 1
+ATOM 8062 O OE1 . GLU Dxp A 235 ? 36.48 35.933 28.917 1 62.26 ? 462 D 1
+ATOM 8063 O OE2 . GLU Dxp A 235 ? 36.276 36.259 26.711 1 69.22 ? 462 D 1
+ATOM 8064 N N . GLY Dxp A 236 ? 38.839 31.402 26.614 1 40.43 ? 463 D 1
+ATOM 8065 C CA . GLY Dxp A 236 ? 39.773 30.663 25.777 1 39.11 ? 463 D 1
+ATOM 8066 C C . GLY Dxp A 236 ? 39.903 29.189 26.105 1 39.13 ? 463 D 1
+ATOM 8067 O O . GLY Dxp A 236 ? 40.728 28.47 25.473 1 38.22 ? 463 D 1
+ATOM 8068 N N . CYS Dxp A 237 ? 39.113 28.714 27.084 1 37.56 ? 464 D 1
+ATOM 8069 C CA . CYS Dxp A 237 ? 39.173 27.291 27.413 1 38.29 ? 464 D 1
+ATOM 8070 C C . CYS Dxp A 237 ? 38.374 26.502 26.374 1 39.18 ? 464 D 1
+ATOM 8071 O O . CYS Dxp A 237 ? 37.23 26.824 26.126 1 40.98 ? 464 D 1
+ATOM 8072 C CB . CYS Dxp A 237 ? 38.727 27.002 28.857 1 36.77 ? 464 D 1
+ATOM 8073 S SG . CYS Dxp A 237 ? 38.662 25.215 29.286 1 34.66 ? 464 D 1
+ATOM 8074 N N . PRO Dxp A 238 ? 38.989 25.529 25.691 1 39.95 ? 465 D 1
+ATOM 8075 C CA . PRO Dxp A 238 ? 38.194 24.734 24.725 1 40.22 ? 465 D 1
+ATOM 8076 C C . PRO Dxp A 238 ? 36.981 24.1 25.385 1 40.61 ? 465 D 1
+ATOM 8077 O O . PRO Dxp A 238 ? 36.96 23.949 26.567 1 42.05 ? 465 D 1
+ATOM 8078 C CB . PRO Dxp A 238 ? 39.172 23.633 24.283 1 38.95 ? 465 D 1
+ATOM 8079 C CG . PRO Dxp A 238 ? 40.497 24.257 24.472 1 40.06 ? 465 D 1
+ATOM 8080 C CD . PRO Dxp A 238 ? 40.408 25.135 25.676 1 39.47 ? 465 D 1
+ATOM 8081 N N . GLU Dxp A 239 ? 35.995 23.711 24.609 1 41.57 ? 466 D 1
+ATOM 8082 C CA . GLU Dxp A 239 ? 34.696 23.325 25.142 1 41.86 ? 466 D 1
+ATOM 8083 C C . GLU Dxp A 239 ? 34.84 21.976 25.726 1 41.22 ? 466 D 1
+ATOM 8084 O O . GLU Dxp A 239 ? 34.348 21.767 26.799 1 42.69 ? 466 D 1
+ATOM 8085 C CB . GLU Dxp A 239 ? 33.579 23.349 24.058 1 41.6 ? 466 D 1
+ATOM 8086 N N . LYS Dxp A 240 ? 35.551 21.091 25.026 1 40.25 ? 467 D 1
+ATOM 8087 C CA . LYS Dxp A 240 ? 35.79 19.715 25.429 1 38.24 ? 467 D 1
+ATOM 8088 C C . LYS Dxp A 240 ? 36.703 19.593 26.682 1 37.55 ? 467 D 1
+ATOM 8089 O O . LYS Dxp A 240 ? 36.512 18.735 27.539 1 37.46 ? 467 D 1
+ATOM 8090 C CB . LYS Dxp A 240 ? 36.37 18.986 24.21 1 40.11 ? 467 D 1
+ATOM 8091 N N . VAL Dxp A 241 ? 37.66 20.505 26.826 1 36.9 ? 468 D 1
+ATOM 8092 C CA . VAL Dxp A 241 ? 38.404 20.625 28.071 1 35.24 ? 468 D 1
+ATOM 8093 C C . VAL Dxp A 241 ? 37.451 21.027 29.211 1 34.89 ? 468 D 1
+ATOM 8094 O O . VAL Dxp A 241 ? 37.505 20.402 30.269 1 34.63 ? 468 D 1
+ATOM 8095 C CB . VAL Dxp A 241 ? 39.605 21.58 27.947 1 35.67 ? 468 D 1
+ATOM 8096 C CG1 . VAL Dxp A 241 ? 40.339 21.749 29.386 1 35.02 ? 468 D 1
+ATOM 8097 C CG2 . VAL Dxp A 241 ? 40.59 21.066 26.854 1 32.87 ? 468 D 1
+ATOM 8098 N N . TYR Dxp A 242 ? 36.545 21.994 28.969 1 33.32 ? 469 D 1
+ATOM 8099 C CA . TYR Dxp A 242 ? 35.492 22.352 29.926 1 32.91 ? 469 D 1
+ATOM 8100 C C . TYR Dxp A 242 ? 34.481 21.268 30.311 1 33.79 ? 469 D 1
+ATOM 8101 O O . TYR Dxp A 242 ? 34.149 21.117 31.489 1 33.23 ? 469 D 1
+ATOM 8102 C CB . TYR Dxp A 242 ? 34.78 23.649 29.548 1 33.31 ? 469 D 1
+ATOM 8103 C CG . TYR Dxp A 242 ? 33.929 24.173 30.678 1 31.83 ? 469 D 1
+ATOM 8104 C CD1 . TYR Dxp A 242 ? 34.506 24.575 31.894 1 30.49 ? 469 D 1
+ATOM 8105 C CD2 . TYR Dxp A 242 ? 32.552 24.231 30.543 1 32.65 ? 469 D 1
+ATOM 8106 C CE1 . TYR Dxp A 242 ? 33.73 25.006 32.936 1 32.69 ? 469 D 1
+ATOM 8107 C CE2 . TYR Dxp A 242 ? 31.743 24.684 31.589 1 34.11 ? 469 D 1
+ATOM 8108 C CZ . TYR Dxp A 242 ? 32.325 25.055 32.788 1 33.15 ? 469 D 1
+ATOM 8109 O OH . TYR Dxp A 242 ? 31.496 25.483 33.808 1 28.9 ? 469 D 1
+ATOM 8110 N N . GLU Dxp A 243 ? 34.031 20.485 29.338 1 35.15 ? 470 D 1
+ATOM 8111 C CA . GLU Dxp A 243 ? 33.224 19.274 29.581 1 37.43 ? 470 D 1
+ATOM 8112 C C . GLU Dxp A 243 ? 33.911 18.359 30.524 1 36.49 ? 470 D 1
+ATOM 8113 O O . GLU Dxp A 243 ? 33.307 17.882 31.476 1 36.46 ? 470 D 1
+ATOM 8114 C CB . GLU Dxp A 243 ? 33.026 18.463 28.302 1 37.97 ? 470 D 1
+ATOM 8115 C CG . GLU Dxp A 243 ? 31.855 18.898 27.435 1 45.81 ? 470 D 1
+ATOM 8116 C CD . GLU Dxp A 243 ? 32.058 18.467 25.971 1 53.76 ? 470 D 1
+ATOM 8117 O OE1 . GLU Dxp A 243 ? 32.38 17.276 25.754 1 52.8 ? 470 D 1
+ATOM 8118 O OE2 . GLU Dxp A 243 ? 31.919 19.332 25.048 1 58.79 ? 470 D 1
+ATOM 8119 N N . LEU Dxp A 244 ? 35.188 18.111 30.233 1 36.94 ? 471 D 1
+ATOM 8120 C CA . LEU Dxp A 244 ? 36.034 17.247 31.068 1 36.8 ? 471 D 1
+ATOM 8121 C C . LEU Dxp A 244 ? 36.176 17.722 32.542 1 34.81 ? 471 D 1
+ATOM 8122 O O . LEU Dxp A 244 ? 36.176 16.911 33.463 1 34.72 ? 471 D 1
+ATOM 8123 C CB . LEU Dxp A 244 ? 37.398 17.066 30.398 1 37.95 ? 471 D 1
+ATOM 8124 C CG . LEU Dxp A 244 ? 37.965 15.64 30.361 1 42.48 ? 471 D 1
+ATOM 8125 C CD1 . LEU Dxp A 244 ? 36.891 14.63 29.976 1 44.07 ? 471 D 1
+ATOM 8126 C CD2 . LEU Dxp A 244 ? 39.085 15.575 29.317 1 44.78 ? 471 D 1
+ATOM 8127 N N . MET Dxp A 245 ? 36.331 19.03 32.726 1 32.93 ? 472 D 1
+ATOM 8128 C CA . MET Dxp A 245 ? 36.251 19.684 34.007 1 32.85 ? 472 D 1
+ATOM 8129 C C . MET Dxp A 245 ? 34.952 19.451 34.707 1 32.55 ? 472 D 1
+ATOM 8130 O O . MET Dxp A 245 ? 34.94 19.075 35.881 1 31.48 ? 472 D 1
+ATOM 8131 C CB . MET Dxp A 245 ? 36.332 21.182 33.81 1 34.47 ? 472 D 1
+ATOM 8132 C CG . MET Dxp A 245 ? 37.662 21.786 33.974 1 32.78 ? 472 D 1
+ATOM 8133 S SD . MET Dxp A 245 ? 37.566 23.573 34.128 1 34.56 ? 472 D 1
+ATOM 8134 C CE . MET Dxp A 245 ? 38.853 23.937 32.922 1 23.85 ? 472 D 1
+ATOM 8135 N N . ARG Dxp A 246 ? 33.836 19.723 34.017 1 33.13 ? 473 D 1
+ATOM 8136 C CA . ARG Dxp A 246 ? 32.491 19.43 34.606 1 33.74 ? 473 D 1
+ATOM 8137 C C . ARG Dxp A 246 ? 32.347 17.982 35.077 1 33.76 ? 473 D 1
+ATOM 8138 O O . ARG Dxp A 246 ? 31.809 17.734 36.185 1 34.92 ? 473 D 1
+ATOM 8139 C CB . ARG Dxp A 246 ? 31.363 19.756 33.63 1 34.96 ? 473 D 1
+ATOM 8140 C CG . ARG Dxp A 246 ? 31.207 21.192 33.434 1 35.07 ? 473 D 1
+ATOM 8141 C CD . ARG Dxp A 246 ? 31.167 21.798 34.809 1 40.48 ? 473 D 1
+ATOM 8142 N NE . ARG Dxp A 246 ? 30.503 23.078 34.713 1 48.57 ? 473 D 1
+ATOM 8143 C CZ . ARG Dxp A 246 ? 29.189 23.275 34.707 1 47.74 ? 473 D 1
+ATOM 8144 N NH1 . ARG Dxp A 246 ? 28.33 22.273 34.849 1 46.67 ? 473 D 1
+ATOM 8145 N NH2 . ARG Dxp A 246 ? 28.749 24.514 34.58 1 47.87 ? 473 D 1
+ATOM 8146 N N . ALA Dxp A 247 ? 32.881 17.05 34.27 1 31.45 ? 474 D 1
+ATOM 8147 C CA . ALA Dxp A 247 ? 32.751 15.64 34.53 1 30.44 ? 474 D 1
+ATOM 8148 C C . ALA Dxp A 247 ? 33.584 15.244 35.732 1 30.83 ? 474 D 1
+ATOM 8149 O O . ALA Dxp A 247 ? 33.14 14.466 36.595 1 31.2 ? 474 D 1
+ATOM 8150 C CB . ALA Dxp A 247 ? 33.09 14.823 33.271 1 30.82 ? 474 D 1
+ATOM 8151 N N . CYS Dxp A 248 ? 34.771 15.824 35.862 1 30.58 ? 475 D 1
+ATOM 8152 C CA . CYS Dxp A 248 ? 35.514 15.69 37.13 1 29.04 ? 475 D 1
+ATOM 8153 C C . CYS Dxp A 248 ? 34.728 16.204 38.34 1 29.54 ? 475 D 1
+ATOM 8154 O O . CYS Dxp A 248 ? 34.889 15.683 39.459 1 26.77 ? 475 D 1
+ATOM 8155 C CB . CYS Dxp A 248 ? 36.855 16.397 37.025 1 29.71 ? 475 D 1
+ATOM 8156 S SG . CYS Dxp A 248 ? 37.928 15.654 35.806 1 27.35 ? 475 D 1
+ATOM 8157 N N . TRP Dxp A 249 ? 33.839 17.19 38.101 1 30.66 ? 476 D 1
+ATOM 8158 C CA . TRP Dxp A 249 ? 33.078 17.836 39.199 1 31.5 ? 476 D 1
+ATOM 8159 C C . TRP Dxp A 249 ? 31.65 17.274 39.388 1 32.62 ? 476 D 1
+ATOM 8160 O O . TRP Dxp A 249 ? 30.795 17.904 40.024 1 32.28 ? 476 D 1
+ATOM 8161 C CB . TRP Dxp A 249 ? 33.047 19.385 39.024 1 30.87 ? 476 D 1
+ATOM 8162 C CG . TRP Dxp A 249 ? 34.392 20.081 38.991 1 29.35 ? 476 D 1
+ATOM 8163 C CD1 . TRP Dxp A 249 ? 35.537 19.7 39.62 1 29.33 ? 476 D 1
+ATOM 8164 C CD2 . TRP Dxp A 249 ? 34.706 21.291 38.291 1 31 ? 476 D 1
+ATOM 8165 N NE1 . TRP Dxp A 249 ? 36.552 20.599 39.372 1 27.86 ? 476 D 1
+ATOM 8166 C CE2 . TRP Dxp A 249 ? 36.068 21.584 38.551 1 28.6 ? 476 D 1
+ATOM 8167 C CE3 . TRP Dxp A 249 ? 33.957 22.182 37.488 1 29.97 ? 476 D 1
+ATOM 8168 C CZ2 . TRP Dxp A 249 ? 36.696 22.72 38.035 1 28.95 ? 476 D 1
+ATOM 8169 C CZ3 . TRP Dxp A 249 ? 34.574 23.293 36.979 1 29.42 ? 476 D 1
+ATOM 8170 C CH2 . TRP Dxp A 249 ? 35.946 23.557 37.25 1 30.42 ? 476 D 1
+ATOM 8171 N N . GLN Dxp A 250 ? 31.385 16.077 38.86 1 33.87 ? 477 D 1
+ATOM 8172 C CA . GLN Dxp A 250 ? 30.091 15.426 39.094 1 34.51 ? 477 D 1
+ATOM 8173 C C . GLN Dxp A 250 ? 29.914 15.244 40.586 1 34.25 ? 477 D 1
+ATOM 8174 O O . GLN Dxp A 250 ? 30.829 14.785 41.252 1 33.87 ? 477 D 1
+ATOM 8175 C CB . GLN Dxp A 250 ? 29.995 14.061 38.378 1 35 ? 477 D 1
+ATOM 8176 C CG . GLN Dxp A 250 ? 29.858 14.121 36.887 1 40.13 ? 477 D 1
+ATOM 8177 C CD . GLN Dxp A 250 ? 28.55 14.796 36.486 1 48.66 ? 477 D 1
+ATOM 8178 O OE1 . GLN Dxp A 250 ? 27.483 14.463 37.031 1 51.56 ? 477 D 1
+ATOM 8179 N NE2 . GLN Dxp A 250 ? 28.626 15.773 35.556 1 48.11 ? 477 D 1
+ATOM 8180 N N . TRP Dxp A 251 ? 28.739 15.556 41.119 1 34.55 ? 478 D 1
+ATOM 8181 C CA . TRP Dxp A 251 ? 28.564 15.418 42.557 1 36.44 ? 478 D 1
+ATOM 8182 C C . TRP Dxp A 251 ? 28.907 14.027 43.133 1 37.93 ? 478 D 1
+ATOM 8183 O O . TRP Dxp A 251 ? 29.606 13.897 44.157 1 38.13 ? 478 D 1
+ATOM 8184 C CB . TRP Dxp A 251 ? 27.124 15.802 42.94 1 36.52 ? 478 D 1
+ATOM 8185 C CG . TRP Dxp A 251 ? 26.88 15.703 44.398 1 35.42 ? 478 D 1
+ATOM 8186 C CD1 . TRP Dxp A 251 ? 26.276 14.665 45.063 1 35.75 ? 478 D 1
+ATOM 8187 C CD2 . TRP Dxp A 251 ? 27.27 16.654 45.395 1 33.9 ? 478 D 1
+ATOM 8188 N NE1 . TRP Dxp A 251 ? 26.256 14.921 46.406 1 37.01 ? 478 D 1
+ATOM 8189 C CE2 . TRP Dxp A 251 ? 26.844 16.141 46.643 1 34.74 ? 478 D 1
+ATOM 8190 C CE3 . TRP Dxp A 251 ? 27.921 17.899 45.355 1 36.23 ? 478 D 1
+ATOM 8191 C CZ2 . TRP Dxp A 251 ? 27.038 16.816 47.83 1 33.57 ? 478 D 1
+ATOM 8192 C CZ3 . TRP Dxp A 251 ? 28.129 18.579 46.564 1 35.42 ? 478 D 1
+ATOM 8193 C CH2 . TRP Dxp A 251 ? 27.687 18.028 47.774 1 35.81 ? 478 D 1
+ATOM 8194 N N . ASN Dxp A 252 ? 28.369 12.984 42.5 1 39.67 ? 479 D 1
+ATOM 8195 C CA . ASN Dxp A 252 ? 28.576 11.606 42.953 1 40.84 ? 479 D 1
+ATOM 8196 C C . ASN Dxp A 252 ? 29.905 11.187 42.383 1 40.36 ? 479 D 1
+ATOM 8197 O O . ASN Dxp A 252 ? 30.097 11.334 41.194 1 40.39 ? 479 D 1
+ATOM 8198 C CB . ASN Dxp A 252 ? 27.436 10.71 42.437 1 41.87 ? 479 D 1
+ATOM 8199 C CG . ASN Dxp A 252 ? 27.586 9.214 42.829 1 46.69 ? 479 D 1
+ATOM 8200 O OD1 . ASN Dxp A 252 ? 26.967 8.353 42.186 1 53.36 ? 479 D 1
+ATOM 8201 N ND2 . ASN Dxp A 252 ? 28.367 8.903 43.871 1 48.03 ? 479 D 1
+ATOM 8202 N N . PRO Dxp A 253 ? 30.848 10.724 43.243 1 40.46 ? 480 D 1
+ATOM 8203 C CA . PRO Dxp A 253 ? 32.186 10.304 42.844 1 39.87 ? 480 D 1
+ATOM 8204 C C . PRO Dxp A 253 ? 32.224 9.233 41.797 1 41.15 ? 480 D 1
+ATOM 8205 O O . PRO Dxp A 253 ? 33.204 9.151 41.059 1 41.84 ? 480 D 1
+ATOM 8206 C CB . PRO Dxp A 253 ? 32.807 9.757 44.14 1 40.26 ? 480 D 1
+ATOM 8207 C CG . PRO Dxp A 253 ? 31.809 9.793 45.177 1 38.63 ? 480 D 1
+ATOM 8208 C CD . PRO Dxp A 253 ? 30.672 10.672 44.713 1 40.49 ? 480 D 1
+ATOM 8209 N N . SER Dxp A 254 ? 31.186 8.403 41.746 1 41.34 ? 481 D 1
+ATOM 8210 C CA . SER Dxp A 254 ? 31.142 7.262 40.864 1 42.27 ? 481 D 1
+ATOM 8211 C C . SER Dxp A 254 ? 30.79 7.696 39.439 1 42.72 ? 481 D 1
+ATOM 8212 O O . SER Dxp A 254 ? 31.194 7.027 38.477 1 44.02 ? 481 D 1
+ATOM 8213 C CB . SER Dxp A 254 ? 30.201 6.156 41.436 1 43.03 ? 481 D 1
+ATOM 8214 O OG . SER Dxp A 254 ? 28.873 6.211 40.928 1 44.35 ? 481 D 1
+ATOM 8215 N N . ASP Dxp A 255 ? 30.103 8.84 39.301 1 42.38 ? 482 D 1
+ATOM 8216 C CA . ASP Dxp A 255 ? 29.794 9.44 38.005 1 41.44 ? 482 D 1
+ATOM 8217 C C . ASP Dxp A 255 ? 30.949 10.205 37.395 1 40.35 ? 482 D 1
+ATOM 8218 O O . ASP Dxp A 255 ? 30.845 10.686 36.244 1 39.29 ? 482 D 1
+ATOM 8219 C CB . ASP Dxp A 255 ? 28.617 10.4 38.119 1 43.27 ? 482 D 1
+ATOM 8220 C CG . ASP Dxp A 255 ? 27.301 9.708 38.526 1 45.3 ? 482 D 1
+ATOM 8221 O OD1 . ASP Dxp A 255 ? 26.986 8.649 37.94 1 51.97 ? 482 D 1
+ATOM 8222 O OD2 . ASP Dxp A 255 ? 26.581 10.23 39.411 1 43.4 ? 482 D 1
+ATOM 8223 N N . ARG Dxp A 256 ? 32.034 10.352 38.165 1 39.47 ? 483 D 1
+ATOM 8224 C CA . ARG Dxp A 256 ? 33.276 10.997 37.656 1 38.18 ? 483 D 1
+ATOM 8225 C C . ARG Dxp A 256 ? 34.103 10.095 36.765 1 37.68 ? 483 D 1
+ATOM 8226 O O . ARG Dxp A 256 ? 34.282 8.928 37.075 1 38.32 ? 483 D 1
+ATOM 8227 C CB . ARG Dxp A 256 ? 34.163 11.526 38.803 1 37.79 ? 483 D 1
+ATOM 8228 C CG . ARG Dxp A 256 ? 33.454 12.576 39.66 1 34.91 ? 483 D 1
+ATOM 8229 C CD . ARG Dxp A 256 ? 34.242 12.921 40.833 1 31.19 ? 483 D 1
+ATOM 8230 N NE . ARG Dxp A 256 ? 33.35 13.552 41.787 1 31.54 ? 483 D 1
+ATOM 8231 C CZ . ARG Dxp A 256 ? 33.539 13.546 43.093 1 30.09 ? 483 D 1
+ATOM 8232 N NH1 . ARG Dxp A 256 ? 34.589 12.915 43.619 1 25.94 ? 483 D 1
+ATOM 8233 N NH2 . ARG Dxp A 256 ? 32.632 14.126 43.857 1 29.73 ? 483 D 1
+ATOM 8234 N N . PRO Dxp A 257 ? 34.7 10.65 35.701 1 37.27 ? 484 D 1
+ATOM 8235 C CA . PRO Dxp A 257 ? 35.431 9.672 34.92 1 37.18 ? 484 D 1
+ATOM 8236 C C . PRO Dxp A 257 ? 36.659 9.15 35.695 1 37.89 ? 484 D 1
+ATOM 8237 O O . PRO Dxp A 257 ? 37.013 9.69 36.771 1 39.76 ? 484 D 1
+ATOM 8238 C CB . PRO Dxp A 257 ? 35.803 10.44 33.629 1 37.93 ? 484 D 1
+ATOM 8239 C CG . PRO Dxp A 257 ? 35.774 11.93 34.028 1 37.52 ? 484 D 1
+ATOM 8240 C CD . PRO Dxp A 257 ? 34.818 12.039 35.198 1 36.01 ? 484 D 1
+ATOM 8241 N N . SER Dxp A 258 ? 37.277 8.077 35.206 1 37.55 ? 485 D 1
+ATOM 8242 C CA . SER Dxp A 258 ? 38.552 7.6 35.742 1 35.82 ? 485 D 1
+ATOM 8243 C C . SER Dxp A 258 ? 39.667 8.341 35.04 1 34.23 ? 485 D 1
+ATOM 8244 O O . SER Dxp A 258 ? 39.458 8.919 33.989 1 34.3 ? 485 D 1
+ATOM 8245 C CB . SER Dxp A 258 ? 38.676 6.078 35.484 1 36.61 ? 485 D 1
+ATOM 8246 O OG . SER Dxp A 258 ? 38.686 5.774 34.089 1 37.53 ? 485 D 1
+ATOM 8247 N N . PHE Dxp A 259 ? 40.881 8.28 35.564 1 33.84 ? 486 D 1
+ATOM 8248 C CA . PHE Dxp A 259 ? 41.991 8.928 34.877 1 32.82 ? 486 D 1
+ATOM 8249 C C . PHE Dxp A 259 ? 42.366 8.208 33.554 1 35.35 ? 486 D 1
+ATOM 8250 O O . PHE Dxp A 259 ? 42.756 8.907 32.581 1 34.41 ? 486 D 1
+ATOM 8251 C CB . PHE Dxp A 259 ? 43.207 9.058 35.785 1 31.74 ? 486 D 1
+ATOM 8252 C CG . PHE Dxp A 259 ? 43.08 10.102 36.864 1 30.78 ? 486 D 1
+ATOM 8253 C CD1 . PHE Dxp A 259 ? 43.047 11.469 36.547 1 29.44 ? 486 D 1
+ATOM 8254 C CD2 . PHE Dxp A 259 ? 43.012 9.726 38.211 1 28.56 ? 486 D 1
+ATOM 8255 C CE1 . PHE Dxp A 259 ? 42.918 12.445 37.57 1 24.49 ? 486 D 1
+ATOM 8256 C CE2 . PHE Dxp A 259 ? 42.871 10.685 39.233 1 26.3 ? 486 D 1
+ATOM 8257 C CZ . PHE Dxp A 259 ? 42.85 12.051 38.905 1 25.94 ? 486 D 1
+ATOM 8258 N N . ALA Dxp A 260 ? 42.287 6.839 33.5 1 35.99 ? 487 D 1
+ATOM 8259 C CA . ALA Dxp A 260 ? 42.353 6.144 32.174 1 36.83 ? 487 D 1
+ATOM 8260 C C . ALA Dxp A 260 ? 41.534 6.868 31.105 1 37.11 ? 487 D 1
+ATOM 8261 O O . ALA Dxp A 260 ? 42.091 7.323 30.138 1 38.13 ? 487 D 1
+ATOM 8262 C CB . ALA Dxp A 260 ? 41.96 4.642 32.271 1 37.83 ? 487 D 1
+ATOM 8263 N N . GLU Dxp A 261 ? 40.233 7.067 31.32 1 38.68 ? 488 D 1
+ATOM 8264 C CA . GLU Dxp A 261 ? 39.364 7.856 30.377 1 40.07 ? 488 D 1
+ATOM 8265 C C . GLU Dxp A 261 ? 39.782 9.31 30.221 1 39.96 ? 488 D 1
+ATOM 8266 O O . GLU Dxp A 261 ? 39.741 9.875 29.084 1 40.42 ? 488 D 1
+ATOM 8267 C CB . GLU Dxp A 261 ? 37.853 7.789 30.769 1 39.78 ? 488 D 1
+ATOM 8268 C CG . GLU Dxp A 261 ? 37.406 6.426 31.339 1 41.05 ? 488 D 1
+ATOM 8269 C CD . GLU Dxp A 261 ? 35.962 6.324 31.841 1 44.37 ? 488 D 1
+ATOM 8270 O OE1 . GLU Dxp A 261 ? 35.517 7.126 32.716 1 48.11 ? 488 D 1
+ATOM 8271 O OE2 . GLU Dxp A 261 ? 35.253 5.378 31.38 1 51.63 ? 488 D 1
+ATOM 8272 N N . ILE Dxp A 262 ? 40.155 9.958 31.337 1 39.49 ? 489 D 1
+ATOM 8273 C CA . ILE Dxp A 262 ? 40.598 11.359 31.226 1 39.04 ? 489 D 1
+ATOM 8274 C C . ILE Dxp A 262 ? 41.811 11.393 30.307 1 38.97 ? 489 D 1
+ATOM 8275 O O . ILE Dxp A 262 ? 41.85 12.193 29.377 1 38.18 ? 489 D 1
+ATOM 8276 C CB . ILE Dxp A 262 ? 40.915 12.045 32.591 1 39.06 ? 489 D 1
+ATOM 8277 C CG1 . ILE Dxp A 262 ? 39.63 12.258 33.42 1 37.3 ? 489 D 1
+ATOM 8278 C CG2 . ILE Dxp A 262 ? 41.69 13.363 32.367 1 37.29 ? 489 D 1
+ATOM 8279 C CD1 . ILE Dxp A 262 ? 39.867 12.371 34.896 1 34.29 ? 489 D 1
+ATOM 8280 N N . HIS Dxp A 263 ? 42.776 10.495 30.552 1 39.54 ? 490 D 1
+ATOM 8281 C CA . HIS Dxp A 263 ? 43.988 10.459 29.754 1 40.23 ? 490 D 1
+ATOM 8282 C C . HIS Dxp A 263 ? 43.659 10.124 28.271 1 40.85 ? 490 D 1
+ATOM 8283 O O . HIS Dxp A 263 ? 44.11 10.866 27.375 1 40.18 ? 490 D 1
+ATOM 8284 C CB . HIS Dxp A 263 ? 45.117 9.608 30.382 1 39.96 ? 490 D 1
+ATOM 8285 C CG . HIS Dxp A 263 ? 46.318 9.445 29.482 1 42.27 ? 490 D 1
+ATOM 8286 N ND1 . HIS Dxp A 263 ? 47.247 10.447 29.277 1 46.32 ? 490 D 1
+ATOM 8287 C CD2 . HIS Dxp A 263 ? 46.708 8.416 28.698 1 42.28 ? 490 D 1
+ATOM 8288 C CE1 . HIS Dxp A 263 ? 48.164 10.038 28.419 1 46.51 ? 490 D 1
+ATOM 8289 N NE2 . HIS Dxp A 263 ? 47.861 8.805 28.057 1 45.77 ? 490 D 1
+ATOM 8290 N N . GLN Dxp A 264 ? 42.827 9.096 28.017 1 40.85 ? 491 D 1
+ATOM 8291 C CA . GLN Dxp A 264 ? 42.372 8.833 26.62 1 42.47 ? 491 D 1
+ATOM 8292 C C . GLN Dxp A 264 ? 41.753 10.035 25.957 1 42.94 ? 491 D 1
+ATOM 8293 O O . GLN Dxp A 264 ? 42.056 10.34 24.813 1 43.87 ? 491 D 1
+ATOM 8294 C CB . GLN Dxp A 264 ? 41.417 7.636 26.488 1 42.93 ? 491 D 1
+ATOM 8295 N N . ALA Dxp A 265 ? 40.896 10.736 26.684 1 43.23 ? 492 D 1
+ATOM 8296 C CA . ALA Dxp A 265 ? 40.286 11.932 26.156 1 43.44 ? 492 D 1
+ATOM 8297 C C . ALA Dxp A 265 ? 41.301 13.03 25.81 1 44.08 ? 492 D 1
+ATOM 8298 O O . ALA Dxp A 265 ? 41.218 13.573 24.744 1 44.01 ? 492 D 1
+ATOM 8299 C CB . ALA Dxp A 265 ? 39.15 12.43 27.083 1 42.14 ? 492 D 1
+ATOM 8300 N N . PHE Dxp A 266 ? 42.263 13.349 26.682 1 46.97 ? 493 D 1
+ATOM 8301 C CA . PHE Dxp A 266 ? 43.347 14.3 26.322 1 48.71 ? 493 D 1
+ATOM 8302 C C . PHE Dxp A 266 ? 44.275 13.799 25.222 1 51.87 ? 493 D 1
+ATOM 8303 O O . PHE Dxp A 266 ? 44.848 14.605 24.478 1 52.6 ? 493 D 1
+ATOM 8304 C CB . PHE Dxp A 266 ? 44.2 14.73 27.526 1 47.9 ? 493 D 1
+ATOM 8305 C CG . PHE Dxp A 266 ? 43.496 15.657 28.454 1 46.04 ? 493 D 1
+ATOM 8306 C CD1 . PHE Dxp A 266 ? 43.156 16.946 28.042 1 43.54 ? 493 D 1
+ATOM 8307 C CD2 . PHE Dxp A 266 ? 43.14 15.235 29.732 1 43.45 ? 493 D 1
+ATOM 8308 C CE1 . PHE Dxp A 266 ? 42.431 17.8 28.875 1 43.3 ? 493 D 1
+ATOM 8309 C CE2 . PHE Dxp A 266 ? 42.435 16.09 30.579 1 44.82 ? 493 D 1
+ATOM 8310 C CZ . PHE Dxp A 266 ? 42.081 17.395 30.126 1 45.05 ? 493 D 1
+ATOM 8311 N N . GLU Dxp A 267 ? 44.454 12.486 25.138 1 54.78 ? 494 D 1
+ATOM 8312 C CA . GLU Dxp A 267 ? 45.287 11.896 24.1 1 58.58 ? 494 D 1
+ATOM 8313 C C . GLU Dxp A 267 ? 44.578 11.766 22.733 1 60.32 ? 494 D 1
+ATOM 8314 O O . GLU Dxp A 267 ? 45.193 12.027 21.706 1 61.03 ? 494 D 1
+ATOM 8315 C CB . GLU Dxp A 267 ? 45.801 10.553 24.585 1 58.84 ? 494 D 1
+ATOM 8316 C CG . GLU Dxp A 267 ? 47.073 10.075 23.938 1 63.33 ? 494 D 1
+ATOM 8317 C CD . GLU Dxp A 267 ? 47.223 8.571 24.078 1 68.27 ? 494 D 1
+ATOM 8318 O OE1 . GLU Dxp A 267 ? 46.378 7.946 24.79 1 70.89 ? 494 D 1
+ATOM 8319 O OE2 . GLU Dxp A 267 ? 48.18 8.018 23.489 1 69.25 ? 494 D 1
+ATOM 8320 N N . THR Dxp A 268 ? 43.297 11.374 22.725 1 62.37 ? 495 D 1
+ATOM 8321 C CA . THR Dxp A 268 ? 42.435 11.486 21.533 1 63.91 ? 495 D 1
+ATOM 8322 C C . THR Dxp A 268 ? 42.348 12.94 21.106 1 65.75 ? 495 D 1
+ATOM 8323 O O . THR Dxp A 268 ? 41.969 13.233 19.973 1 66.3 ? 495 D 1
+ATOM 8324 C CB . THR Dxp A 268 ? 40.989 10.989 21.802 1 63.65 ? 495 D 1
+ATOM 8325 O OG1 . THR Dxp A 268 ? 40.982 9.586 22.09 1 62.01 ? 495 D 1
+ATOM 8326 C CG2 . THR Dxp A 268 ? 40.062 11.269 20.618 1 63.46 ? 495 D 1
+ATOM 8327 N N . MET Dxp A 269 ? 42.706 13.838 22.024 1 67.73 ? 496 D 1
+ATOM 8328 C CA . MET Dxp A 269 ? 42.55 15.278 21.865 1 69.95 ? 496 D 1
+ATOM 8329 C C . MET Dxp A 269 ? 43.847 15.878 21.338 1 71.72 ? 496 D 1
+ATOM 8330 O O . MET Dxp A 269 ? 43.905 16.237 20.162 1 72.29 ? 496 D 1
+ATOM 8331 C CB . MET Dxp A 269 ? 42.151 15.88 23.214 1 69.79 ? 496 D 1
+ATOM 8332 C CG . MET Dxp A 269 ? 41.616 17.287 23.237 1 70.13 ? 496 D 1
+ATOM 8333 S SD . MET Dxp A 269 ? 40.299 17.538 24.487 1 70.21 ? 496 D 1
+ATOM 8334 C CE . MET Dxp A 269 ? 40.79 16.618 25.908 1 69.45 ? 496 D 1
+ATOM 8335 N N . PHE Dxp A 270 ? 44.876 15.945 22.203 1 74.12 ? 497 D 1
+ATOM 8336 C CA . PHE Dxp A 270 ? 46.226 16.55 21.944 1 75.37 ? 497 D 1
+ATOM 8337 C C . PHE Dxp A 270 ? 46.823 16.122 20.574 1 76.67 ? 497 D 1
+ATOM 8338 O O . PHE Dxp A 270 ? 47.759 16.752 20.031 1 76.43 ? 497 D 1
+ATOM 8339 C CB . PHE Dxp A 270 ? 47.197 16.333 23.164 1 75.19 ? 497 D 1
+ATOM 8340 C CG . PHE Dxp A 270 ? 48.619 16.884 22.966 1 74.55 ? 497 D 1
+ATOM 8341 C CD1 . PHE Dxp A 270 ? 48.844 18.249 22.766 1 73.82 ? 497 D 1
+ATOM 8342 C CD2 . PHE Dxp A 270 ? 49.729 16.021 22.973 1 76.08 ? 497 D 1
+ATOM 8343 C CE1 . PHE Dxp A 270 ? 50.151 18.757 22.571 1 75.04 ? 497 D 1
+ATOM 8344 C CE2 . PHE Dxp A 270 ? 51.054 16.517 22.779 1 76.34 ? 497 D 1
+ATOM 8345 C CZ . PHE Dxp A 270 ? 51.261 17.891 22.575 1 75.28 ? 497 D 1
+ATOM 8346 N N . GLN Dxp A 271 ? 46.239 15.082 19.991 1 77.92 ? 498 D 1
+ATOM 8347 C CA . GLN Dxp A 271 ? 46.472 14.825 18.581 1 79.42 ? 498 D 1
+ATOM 8348 C C . GLN Dxp A 271 ? 45.658 15.772 17.64 1 79.72 ? 498 D 1
+ATOM 8349 O O . GLN Dxp A 271 ? 44.478 15.54 17.299 1 79.93 ? 498 D 1
+ATOM 8350 C CB . GLN Dxp A 271 ? 46.295 13.335 18.291 1 80.04 ? 498 D 1
+ATOM 8351 C CG . GLN Dxp A 271 ? 47.408 12.494 18.939 1 83.03 ? 498 D 1
+ATOM 8352 C CD . GLN Dxp A 271 ? 48.779 13.211 18.951 1 86.56 ? 498 D 1
+ATOM 8353 O OE1 . GLN Dxp A 271 ? 49.349 13.536 17.891 1 87.85 ? 498 D 1
+ATOM 8354 N NE2 . GLN Dxp A 271 ? 49.306 13.451 20.16 1 87.98 ? 498 D 1
+HETATM 8355 C C1 . STI Ax1 STI! . ? 22.827 11.725 13.78 1 37.27 ? 600 A 1
+HETATM 8356 C C6 . STI Ax1 STI! . ? 22.036 12.177 14.839 1 39.6 ? 600 A 1
+HETATM 8357 C C5 . STI Ax1 STI! . ? 20.668 11.809 14.959 1 40.15 ? 600 A 1
+HETATM 8358 C C4 . STI Ax1 STI! . ? 20.14 11.001 13.947 1 38.69 ? 600 A 1
+HETATM 8359 N N3 . STI Ax1 STI! . ? 20.892 10.57 12.904 1 38.16 ? 600 A 1
+HETATM 8360 C C2 . STI Ax1 STI! . ? 22.176 10.931 12.842 1 37.87 ? 600 A 1
+HETATM 8361 C C7 . STI Ax1 STI! . ? 19.778 12.261 16.119 1 38.16 ? 600 A 1
+HETATM 8362 C C12 . STI Ax1 STI! . ? 20.266 12.828 17.228 1 38.07 ? 600 A 1
+HETATM 8363 C C11 . STI Ax1 STI! . ? 19.347 13.177 18.235 1 38.38 ? 600 A 1
+HETATM 8364 N N10 . STI Ax1 STI! . ? 18.047 12.944 18.07 1 39.49 ? 600 A 1
+HETATM 8365 C C9 . STI Ax1 STI! . ? 17.593 12.383 16.962 1 38.62 ? 600 A 1
+HETATM 8366 N N8 . STI Ax1 STI! . ? 18.433 12.021 15.977 1 39.94 ? 600 A 1
+HETATM 8367 N N13 . STI Ax1 STI! . ? 16.254 12.125 16.695 1 40.09 ? 600 A 1
+HETATM 8368 C C14 . STI Ax1 STI! . ? 15.346 12.271 17.71 1 42.83 ? 600 A 1
+HETATM 8369 C C19 . STI Ax1 STI! . ? 15.234 11.305 18.732 1 42.81 ? 600 A 1
+HETATM 8370 C C18 . STI Ax1 STI! . ? 14.285 11.539 19.714 1 45.14 ? 600 A 1
+HETATM 8371 C C17 . STI Ax1 STI! . ? 13.451 12.699 19.699 1 42.64 ? 600 A 1
+HETATM 8372 C C16 . STI Ax1 STI! . ? 13.56 13.633 18.698 1 41.64 ? 600 A 1
+HETATM 8373 C C15 . STI Ax1 STI! . ? 14.506 13.401 17.688 1 40.75 ? 600 A 1
+HETATM 8374 N N21 . STI Ax1 STI! . ? 12.659 14.735 18.814 1 40.36 ? 600 A 1
+HETATM 8375 C C22 . STI Ax1 STI! . ? 12.589 15.682 17.851 1 38.78 ? 600 A 1
+HETATM 8376 C C23 . STI Ax1 STI! . ? 11.455 16.642 17.9 1 36.59 ? 600 A 1
+HETATM 8377 C C25 . STI Ax1 STI! . ? 11.079 17.33 16.713 1 34.88 ? 600 A 1
+HETATM 8378 C C26 . STI Ax1 STI! . ? 10.006 18.285 16.678 1 33.94 ? 600 A 1
+HETATM 8379 C C27 . STI Ax1 STI! . ? 9.298 18.536 17.869 1 35.29 ? 600 A 1
+HETATM 8380 C C28 . STI Ax1 STI! . ? 9.662 17.854 19.065 1 35.22 ? 600 A 1
+HETATM 8381 C C29 . STI Ax1 STI! . ? 10.736 16.908 19.112 1 34.82 ? 600 A 1
+HETATM 8382 C C46 . STI Ax1 STI! . ? 8.196 19.529 17.832 1 34.3 ? 600 A 1
+HETATM 8383 N N48 . STI Ax1 STI! . ? 8.191 20.406 18.988 1 33.42 ? 600 A 1
+HETATM 8384 C C53 . STI Ax1 STI! . ? 9.455 21.152 19.106 1 26.21 ? 600 A 1
+HETATM 8385 C C52 . STI Ax1 STI! . ? 9.448 22.049 20.402 1 31.38 ? 600 A 1
+HETATM 8386 N N51 . STI Ax1 STI! . ? 8.15 22.812 20.447 1 35.38 ? 600 A 1
+HETATM 8387 C C54 . STI Ax1 STI! . ? 8.183 23.619 21.64 1 32.34 ? 600 A 1
+HETATM 8388 C C50 . STI Ax1 STI! . ? 6.928 22.029 20.38 1 32.11 ? 600 A 1
+HETATM 8389 C C49 . STI Ax1 STI! . ? 6.952 21.23 19.053 1 30.94 ? 600 A 1
+HETATM 8390 O O29 . STI Ax1 STI! . ? 13.399 15.803 16.931 1 40.62 ? 600 A 1
+HETATM 8391 C C20 . STI Ax1 STI! . ? 16.075 10.053 18.815 1 40.2 ? 600 A 1
+HETATM 8392 C C1 . STI Bx1 STI! . ? 25.754 63.593 46.985 1 24.98 ? 600 B 1
+HETATM 8393 C C6 . STI Bx1 STI! . ? 25.003 63.218 45.83 1 23.5 ? 600 B 1
+HETATM 8394 C C5 . STI Bx1 STI! . ? 23.694 63.726 45.667 1 25.87 ? 600 B 1
+HETATM 8395 C C4 . STI Bx1 STI! . ? 23.157 64.596 46.645 1 26.14 ? 600 B 1
+HETATM 8396 N N3 . STI Bx1 STI! . ? 23.847 64.973 47.776 1 24.39 ? 600 B 1
+HETATM 8397 C C2 . STI Bx1 STI! . ? 25.101 64.462 47.894 1 28.98 ? 600 B 1
+HETATM 8398 C C7 . STI Bx1 STI! . ? 22.849 63.37 44.449 1 28.31 ? 600 B 1
+HETATM 8399 C C12 . STI Bx1 STI! . ? 23.304 62.694 43.379 1 27.28 ? 600 B 1
+HETATM 8400 C C11 . STI Bx1 STI! . ? 22.421 62.441 42.333 1 26.05 ? 600 B 1
+HETATM 8401 N N10 . STI Bx1 STI! . ? 21.182 62.841 42.405 1 27.62 ? 600 B 1
+HETATM 8402 C C9 . STI Bx1 STI! . ? 20.776 63.535 43.487 1 29.92 ? 600 B 1
+HETATM 8403 N N8 . STI Bx1 STI! . ? 21.597 63.837 44.497 1 27.82 ? 600 B 1
+HETATM 8404 N N13 . STI Bx1 STI! . ? 19.489 64.031 43.706 1 25.48 ? 600 B 1
+HETATM 8405 C C14 . STI Bx1 STI! . ? 18.538 63.845 42.712 1 28.1 ? 600 B 1
+HETATM 8406 C C19 . STI Bx1 STI! . ? 18.37 64.808 41.712 1 25.91 ? 600 B 1
+HETATM 8407 C C18 . STI Bx1 STI! . ? 17.353 64.617 40.781 1 25.04 ? 600 B 1
+HETATM 8408 C C17 . STI Bx1 STI! . ? 16.484 63.506 40.763 1 26.64 ? 600 B 1
+HETATM 8409 C C16 . STI Bx1 STI! . ? 16.615 62.574 41.802 1 29.89 ? 600 B 1
+HETATM 8410 C C15 . STI Bx1 STI! . ? 17.635 62.735 42.772 1 28.69 ? 600 B 1
+HETATM 8411 N N21 . STI Bx1 STI! . ? 15.652 61.542 41.739 1 28.25 ? 600 B 1
+HETATM 8412 C C22 . STI Bx1 STI! . ? 15.43 60.737 42.77 1 29.38 ? 600 B 1
+HETATM 8413 C C23 . STI Bx1 STI! . ? 14.172 60.005 42.773 1 27.67 ? 600 B 1
+HETATM 8414 C C25 . STI Bx1 STI! . ? 13.75 59.356 43.974 1 30.12 ? 600 B 1
+HETATM 8415 C C26 . STI Bx1 STI! . ? 12.555 58.565 43.95 1 30.37 ? 600 B 1
+HETATM 8416 C C27 . STI Bx1 STI! . ? 11.775 58.462 42.775 1 28.67 ? 600 B 1
+HETATM 8417 C C28 . STI Bx1 STI! . ? 12.216 59.096 41.607 1 26.18 ? 600 B 1
+HETATM 8418 C C29 . STI Bx1 STI! . ? 13.432 59.872 41.588 1 22.3 ? 600 B 1
+HETATM 8419 C C46 . STI Bx1 STI! . ? 10.542 57.622 42.821 1 28.75 ? 600 B 1
+HETATM 8420 N N48 . STI Bx1 STI! . ? 10.413 56.775 41.652 1 28.48 ? 600 B 1
+HETATM 8421 C C53 . STI Bx1 STI! . ? 11.57 55.908 41.466 1 26.68 ? 600 B 1
+HETATM 8422 C C52 . STI Bx1 STI! . ? 11.428 54.925 40.21 1 28.53 ? 600 B 1
+HETATM 8423 N N51 . STI Bx1 STI! . ? 10.044 54.359 40.279 1 31.23 ? 600 B 1
+HETATM 8424 C C54 . STI Bx1 STI! . ? 9.834 53.554 39.077 1 29.45 ? 600 B 1
+HETATM 8425 C C50 . STI Bx1 STI! . ? 8.982 55.327 40.33 1 26.74 ? 600 B 1
+HETATM 8426 C C49 . STI Bx1 STI! . ? 9.093 56.086 41.654 1 29.82 ? 600 B 1
+HETATM 8427 O O29 . STI Bx1 STI! . ? 16.211 60.477 43.662 1 28.95 ? 600 B 1
+HETATM 8428 C C20 . STI Bx1 STI! . ? 19.289 66.028 41.58 1 26.15 ? 600 B 1
+HETATM 8429 C C1 . STI Cx1 STI! . ? 63.548 48.103 18.618 1 20.39 ? 600 C 1
+HETATM 8430 C C6 . STI Cx1 STI! . ? 63.029 48.833 17.54 1 20.45 ? 600 C 1
+HETATM 8431 C C5 . STI Cx1 STI! . ? 63.32 50.231 17.432 1 24.64 ? 600 C 1
+HETATM 8432 C C4 . STI Cx1 STI! . ? 64.156 50.835 18.369 1 18.73 ? 600 C 1
+HETATM 8433 N N3 . STI Cx1 STI! . ? 64.675 50.084 19.427 1 24.53 ? 600 C 1
+HETATM 8434 C C2 . STI Cx1 STI! . ? 64.367 48.767 19.51 1 20.87 ? 600 C 1
+HETATM 8435 C C7 . STI Cx1 STI! . ? 62.824 51.103 16.297 1 22.86 ? 600 C 1
+HETATM 8436 C C12 . STI Cx1 STI! . ? 62.228 50.578 15.221 1 21.4 ? 600 C 1
+HETATM 8437 C C11 . STI Cx1 STI! . ? 61.87 51.497 14.199 1 26.24 ? 600 C 1
+HETATM 8438 N N10 . STI Cx1 STI! . ? 62.129 52.806 14.358 1 27.95 ? 600 C 1
+HETATM 8439 C C9 . STI Cx1 STI! . ? 62.74 53.258 15.47 1 23.59 ? 600 C 1
+HETATM 8440 N N8 . STI Cx1 STI! . ? 63.142 52.427 16.443 1 20.27 ? 600 C 1
+HETATM 8441 N N13 . STI Cx1 STI! . ? 63.014 54.584 15.722 1 21 ? 600 C 1
+HETATM 8442 C C14 . STI Cx1 STI! . ? 62.873 55.497 14.695 1 25.04 ? 600 C 1
+HETATM 8443 C C19 . STI Cx1 STI! . ? 63.837 55.724 13.68 1 25.92 ? 600 C 1
+HETATM 8444 C C18 . STI Cx1 STI! . ? 63.525 56.73 12.757 1 24.57 ? 600 C 1
+HETATM 8445 C C17 . STI Cx1 STI! . ? 62.321 57.478 12.8 1 22.27 ? 600 C 1
+HETATM 8446 C C16 . STI Cx1 STI! . ? 61.374 57.263 13.776 1 25.05 ? 600 C 1
+HETATM 8447 C C15 . STI Cx1 STI! . ? 61.684 56.277 14.713 1 26.04 ? 600 C 1
+HETATM 8448 N N21 . STI Cx1 STI! . ? 60.18 58.095 13.721 1 26.37 ? 600 C 1
+HETATM 8449 C C22 . STI Cx1 STI! . ? 59.306 58.323 14.728 1 28.39 ? 600 C 1
+HETATM 8450 C C23 . STI Cx1 STI! . ? 58.386 59.495 14.736 1 27.2 ? 600 C 1
+HETATM 8451 C C25 . STI Cx1 STI! . ? 57.57 59.755 15.852 1 29.27 ? 600 C 1
+HETATM 8452 C C26 . STI Cx1 STI! . ? 56.631 60.819 15.898 1 28.11 ? 600 C 1
+HETATM 8453 C C27 . STI Cx1 STI! . ? 56.506 61.663 14.799 1 30.32 ? 600 C 1
+HETATM 8454 C C28 . STI Cx1 STI! . ? 57.267 61.396 13.672 1 30.15 ? 600 C 1
+HETATM 8455 C C29 . STI Cx1 STI! . ? 58.195 60.322 13.618 1 30.41 ? 600 C 1
+HETATM 8456 C C46 . STI Cx1 STI! . ? 55.517 62.798 14.826 1 30 ? 600 C 1
+HETATM 8457 N N48 . STI Cx1 STI! . ? 54.666 62.822 13.65 1 32.91 ? 600 C 1
+HETATM 8458 C C53 . STI Cx1 STI! . ? 53.928 61.56 13.527 1 30.85 ? 600 C 1
+HETATM 8459 C C52 . STI Cx1 STI! . ? 53.053 61.596 12.214 1 33.28 ? 600 C 1
+HETATM 8460 N N51 . STI Cx1 STI! . ? 52.257 62.838 12.23 1 31.95 ? 600 C 1
+HETATM 8461 C C54 . STI Cx1 STI! . ? 51.629 62.812 10.925 1 28.46 ? 600 C 1
+HETATM 8462 C C50 . STI Cx1 STI! . ? 53.092 63.991 12.358 1 28.95 ? 600 C 1
+HETATM 8463 C C49 . STI Cx1 STI! . ? 53.732 63.952 13.76 1 32.11 ? 600 C 1
+HETATM 8464 O O29 . STI Cx1 STI! . ? 59.204 57.566 15.648 1 29.22 ? 600 C 1
+HETATM 8465 C C20 . STI Cx1 STI! . ? 65.176 54.981 13.526 1 23.03 ? 600 C 1
+HETATM 8466 C C1 . STI Dx1 STI! . ? 62.316 23.077 42.335 1 24.88 ? 600 D 1
+HETATM 8467 C C6 . STI Dx1 STI! . ? 61.744 22.408 43.454 1 24.28 ? 600 D 1
+HETATM 8468 C C5 . STI Dx1 STI! . ? 61.784 21.008 43.585 1 26.17 ? 600 D 1
+HETATM 8469 C C4 . STI Dx1 STI! . ? 62.437 20.294 42.592 1 27.1 ? 600 D 1
+HETATM 8470 N N3 . STI Dx1 STI! . ? 62.996 20.891 41.487 1 30.67 ? 600 D 1
+HETATM 8471 C C2 . STI Dx1 STI! . ? 62.91 22.254 41.389 1 28.33 ? 600 D 1
+HETATM 8472 C C7 . STI Dx1 STI! . ? 61.199 20.266 44.779 1 26.73 ? 600 D 1
+HETATM 8473 C C12 . STI Dx1 STI! . ? 60.664 20.907 45.823 1 26.17 ? 600 D 1
+HETATM 8474 C C11 . STI Dx1 STI! . ? 60.24 20.077 46.873 1 28.38 ? 600 D 1
+HETATM 8475 N N10 . STI Dx1 STI! . ? 60.343 18.738 46.795 1 29.11 ? 600 D 1
+HETATM 8476 C C9 . STI Dx1 STI! . ? 60.904 18.177 45.764 1 27.2 ? 600 D 1
+HETATM 8477 N N8 . STI Dx1 STI! . ? 61.332 18.91 44.74 1 25.37 ? 600 D 1
+HETATM 8478 N N13 . STI Dx1 STI! . ? 61.063 16.808 45.581 1 30.72 ? 600 D 1
+HETATM 8479 C C14 . STI Dx1 STI! . ? 60.839 15.857 46.589 1 33.66 ? 600 D 1
+HETATM 8480 C C19 . STI Dx1 STI! . ? 61.803 15.515 47.561 1 30.55 ? 600 D 1
+HETATM 8481 C C18 . STI Dx1 STI! . ? 61.485 14.542 48.475 1 31.91 ? 600 D 1
+HETATM 8482 C C17 . STI Dx1 STI! . ? 60.263 13.859 48.484 1 31.58 ? 600 D 1
+HETATM 8483 C C16 . STI Dx1 STI! . ? 59.337 14.138 47.477 1 33.31 ? 600 D 1
+HETATM 8484 C C15 . STI Dx1 STI! . ? 59.643 15.137 46.554 1 31.67 ? 600 D 1
+HETATM 8485 N N21 . STI Dx1 STI! . ? 58.106 13.394 47.515 1 30.49 ? 600 D 1
+HETATM 8486 C C22 . STI Dx1 STI! . ? 57.218 13.431 46.511 1 32.43 ? 600 D 1
+HETATM 8487 C C23 . STI Dx1 STI! . ? 56.174 12.418 46.517 1 30.69 ? 600 D 1
+HETATM 8488 C C25 . STI Dx1 STI! . ? 55.426 12.223 45.349 1 29.15 ? 600 D 1
+HETATM 8489 C C26 . STI Dx1 STI! . ? 54.392 11.257 45.368 1 30.98 ? 600 D 1
+HETATM 8490 C C27 . STI Dx1 STI! . ? 54.104 10.54 46.524 1 31.79 ? 600 D 1
+HETATM 8491 C C28 . STI Dx1 STI! . ? 54.816 10.758 47.695 1 32.08 ? 600 D 1
+HETATM 8492 C C29 . STI Dx1 STI! . ? 55.855 11.728 47.721 1 32.94 ? 600 D 1
+HETATM 8493 C C46 . STI Dx1 STI! . ? 52.973 9.573 46.464 1 36.4 ? 600 D 1
+HETATM 8494 N N48 . STI Dx1 STI! . ? 52.076 9.557 47.614 1 38.52 ? 600 D 1
+HETATM 8495 C C53 . STI Dx1 STI! . ? 51.434 10.881 47.862 1 38.07 ? 600 D 1
+HETATM 8496 C C52 . STI Dx1 STI! . ? 50.377 10.815 49.066 1 35.14 ? 600 D 1
+HETATM 8497 N N51 . STI Dx1 STI! . ? 49.482 9.642 48.862 1 36.99 ? 600 D 1
+HETATM 8498 C C54 . STI Dx1 STI! . ? 48.573 9.527 50.001 1 34.91 ? 600 D 1
+HETATM 8499 C C50 . STI Dx1 STI! . ? 50.219 8.427 48.686 1 37.78 ? 600 D 1
+HETATM 8500 C C49 . STI Dx1 STI! . ? 51.069 8.5 47.382 1 39.77 ? 600 D 1
+HETATM 8501 O O29 . STI Dx1 STI! . ? 57.148 14.265 45.616 1 34.06 ? 600 D 1
+HETATM 8502 C C20 . STI Dx1 STI! . ? 63.134 16.22 47.669 1 30.41 ? 600 D 1
+HETATM 8503 O O . HOH Axw water . ? 13.024 28.892 16.649 1 26.51 ? 1 A 1
+HETATM 8504 O O . HOH Axw water . ? 33.952 22.219 3.842 1 20.43 ? 2 A 1
+HETATM 8505 O O . HOH Axw water . ? 19.094 9.15 4.872 1 47.31 ? 15 A 1
+HETATM 8506 O O . HOH Axw water . ? 15.497 43.344 8.723 1 21.17 ? 17 A 1
+HETATM 8507 O O . HOH Axw water . ? 32.216 27.078 6.986 1 29.01 ? 20 A 1
+HETATM 8508 O O . HOH Axw water . ? 21.452 44.519 24.456 1 30.6 ? 21 A 1
+HETATM 8509 O O . HOH Axw water . ? 3.432 33.124 10.444 1 30.85 ? 23 A 1
+HETATM 8510 O O . HOH Axw water . ? 11.289 19.161 22.18 1 41.76 ? 37 A 1
+HETATM 8511 O O . HOH Axw water . ? 10.19 30.825 18.719 1 26.4 ? 39 A 1
+HETATM 8512 O O . HOH Axw water . ? 35.681 17.152 9.968 1 45.63 ? 46 A 1
+HETATM 8513 O O . HOH Axw water . ? 31.449 34.841 17.559 1 31.15 ? 50 A 1
+HETATM 8514 O O . HOH Axw water . ? 26.839 16.513 9.777 1 37.07 ? 52 A 1
+HETATM 8515 O O . HOH Axw water . ? 18.857 37.732 18.319 1 22.91 ? 54 A 1
+HETATM 8516 O O . HOH Axw water . ? 20.045 35.131 34.408 1 45.02 ? 55 A 1
+HETATM 8517 O O . HOH Axw water . ? 26.123 28.562 13.126 1 25.87 ? 65 A 1
+HETATM 8518 O O . HOH Axw water . ? 24.717 26.463 16.569 1 24.25 ? 66 A 1
+HETATM 8519 O O . HOH Axw water . ? 32.134 25.371 21.95 1 54.35 ? 68 A 1
+HETATM 8520 O O . HOH Axw water . ? 32.371 30.422 12.201 1 31.9 ? 71 A 1
+HETATM 8521 O O . HOH Axw water . ? 27.238 29.567 18.301 1 34.99 ? 73 A 1
+HETATM 8522 O O . HOH Axw water . ? 14.732 46.752 14.073 1 35.41 ? 75 A 1
+HETATM 8523 O O . HOH Axw water . ? 7.367 12.67 14.309 1 38.44 ? 81 A 1
+HETATM 8524 O O . HOH Axw water . ? 8.881 46.015 11.862 1 36.22 ? 82 A 1
+HETATM 8525 O O . HOH Axw water . ? 23.717 33.036 23.773 1 39.96 ? 84 A 1
+HETATM 8526 O O . HOH Axw water . ? 12.738 23.506 20.773 1 34.48 ? 87 A 1
+HETATM 8527 O O . HOH Axw water . ? 32.719 33.088 0.343 1 47.55 ? 88 A 1
+HETATM 8528 O O . HOH Axw water . ? 20.603 40.049 11.936 1 22.76 ? 89 A 1
+HETATM 8529 O O . HOH Axw water . ? 12.512 32.243 31.347 1 55.79 ? 93 A 1
+HETATM 8530 O O . HOH Axw water . ? 16.649 22.298 20.703 1 42.63 ? 94 A 1
+HETATM 8531 O O . HOH Axw water . ? 30.317 40.845 13.141 1 42.18 ? 96 A 1
+HETATM 8532 O O . HOH Axw water . ? 30.701 28.794 22.088 1 45.92 ? 104 A 1
+HETATM 8533 O O . HOH Axw water . ? 32.296 24.168 3.958 1 21.59 ? 106 A 1
+HETATM 8534 O O . HOH Axw water . ? 15.13 45.787 9.535 1 37.08 ? 108 A 1
+HETATM 8535 O O . HOH Axw water . ? 19.31 37.103 15.934 1 25.12 ? 109 A 1
+HETATM 8536 O O . HOH Axw water . ? 34.65 40.823 19.482 1 28.82 ? 110 A 1
+HETATM 8537 O O . HOH Axw water . ? 27.65 40.762 12.688 1 33.99 ? 127 A 1
+HETATM 8538 O O . HOH Axw water . ? 28.352 34.182 17.28 1 38.72 ? 130 A 1
+HETATM 8539 O O . HOH Axw water . ? 29.349 17.172 0.233 1 43.85 ? 133 A 1
+HETATM 8540 O O . HOH Axw water . ? 27.908 15.672 11.895 1 49.09 ? 141 A 1
+HETATM 8541 O O . HOH Axw water . ? 24.322 24.839 27.077 1 48.1 ? 144 A 1
+HETATM 8542 O O . HOH Axw water . ? 14.706 15.366 21.146 1 55.67 ? 146 A 1
+HETATM 8543 O O . HOH Axw water . ? 15.71 14.908 29.626 1 48 ? 149 A 1
+HETATM 8544 O O . HOH Axw water . ? 7.187 36.628 31.051 1 45.81 ? 150 A 1
+HETATM 8545 O O . HOH Axw water . ? 23.048 26.006 14.483 1 25.14 ? 157 A 1
+HETATM 8546 O O . HOH Axw water . ? 13.254 30.929 18.863 1 35.42 ? 169 A 1
+HETATM 8547 O O . HOH Axw water . ? 3.809 24.634 20.584 1 37.64 ? 175 A 1
+HETATM 8548 O O . HOH Axw water . ? 20.613 46.296 27.182 1 64 ? 176 A 1
+HETATM 8549 O O . HOH Axw water . ? 32.595 17.613 -6.827 1 39.59 ? 180 A 1
+HETATM 8550 O O . HOH Axw water . ? 28.672 27.147 21.859 1 49.64 ? 181 A 1
+HETATM 8551 O O . HOH Axw water . ? 35.9 14.629 9.437 1 44.63 ? 187 A 1
+HETATM 8552 O O . HOH Axw water . ? 17.52 28.549 17.85 1 27.2 ? 188 A 1
+HETATM 8553 O O . HOH Axw water . ? 4.491 21.734 3.874 1 50.52 ? 197 A 1
+HETATM 8554 O O . HOH Bxw water . ? 33.939 47.216 53.805 1 30.75 ? 4 B 1
+HETATM 8555 O O . HOH Bxw water . ? 35.962 51.995 57.118 1 24.63 ? 6 B 1
+HETATM 8556 O O . HOH Bxw water . ? 24.344 42.32 37.358 1 34.56 ? 10 B 1
+HETATM 8557 O O . HOH Bxw water . ? 11.286 46.283 42.36 1 27.92 ? 14 B 1
+HETATM 8558 O O . HOH Bxw water . ? 34.18 50.03 56.929 1 29.63 ? 19 B 1
+HETATM 8559 O O . HOH Bxw water . ? 14.241 47.534 44.123 1 15.79 ? 24 B 1
+HETATM 8560 O O . HOH Bxw water . ? 18.469 47.346 42.982 1 22.49 ? 25 B 1
+HETATM 8561 O O . HOH Bxw water . ? 14.12 52.654 39.544 1 25.71 ? 26 B 1
+HETATM 8562 O O . HOH Bxw water . ? 35.931 49.374 53.815 1 30.87 ? 27 B 1
+HETATM 8563 O O . HOH Bxw water . ? 19.462 38.622 44.962 1 30.51 ? 29 B 1
+HETATM 8564 O O . HOH Bxw water . ? 22.636 67.234 54.674 1 37.94 ? 33 B 1
+HETATM 8565 O O . HOH Bxw water . ? 24.673 49.276 46.414 1 21.64 ? 36 B 1
+HETATM 8566 O O . HOH Bxw water . ? 26.282 48.824 44.192 1 25.49 ? 44 B 1
+HETATM 8567 O O . HOH Bxw water . ? 17.558 60.702 39.142 1 31.73 ? 49 B 1
+HETATM 8568 O O . HOH Bxw water . ? 32.027 57.721 59.943 1 32.65 ? 56 B 1
+HETATM 8569 O O . HOH Bxw water . ? 18.948 38.132 42.35 1 27.97 ? 60 B 1
+HETATM 8570 O O . HOH Bxw water . ? 27.271 33.998 48.421 1 29.01 ? 61 B 1
+HETATM 8571 O O . HOH Bxw water . ? 13.387 64.605 53.263 1 35.77 ? 69 B 1
+HETATM 8572 O O . HOH Bxw water . ? 24.361 30.635 52.508 1 39.04 ? 74 B 1
+HETATM 8573 O O . HOH Bxw water . ? 6.237 43.112 61.815 1 40.49 ? 79 B 1
+HETATM 8574 O O . HOH Bxw water . ? 10.863 43.687 66.54 1 46.12 ? 86 B 1
+HETATM 8575 O O . HOH Bxw water . ? 19.121 61.272 61.894 1 28.95 ? 90 B 1
+HETATM 8576 O O . HOH Bxw water . ? 3.629 38.229 53.679 1 37.41 ? 98 B 1
+HETATM 8577 O O . HOH Bxw water . ? 19.79 61.92 40 1 33.22 ? 112 B 1
+HETATM 8578 O O . HOH Bxw water . ? 28.253 45.374 42.376 1 38.15 ? 113 B 1
+HETATM 8579 O O . HOH Bxw water . ? 27.936 50.449 43.23 1 35.93 ? 116 B 1
+HETATM 8580 O O . HOH Bxw water . ? 19.526 40.286 26.091 1 44.05 ? 118 B 1
+HETATM 8581 O O . HOH Bxw water . ? 27.32 46.368 47.679 1 26.5 ? 120 B 1
+HETATM 8582 O O . HOH Bxw water . ? 10.469 33.061 39.487 1 47.77 ? 122 B 1
+HETATM 8583 O O . HOH Bxw water . ? 28.567 33.92 34.125 1 61.86 ? 125 B 1
+HETATM 8584 O O . HOH Bxw water . ? 24.236 42.725 40.265 1 27.55 ? 135 B 1
+HETATM 8585 O O . HOH Bxw water . ? 29.348 74.357 46.713 1 53.97 ? 137 B 1
+HETATM 8586 O O . HOH Bxw water . ? 26.281 61.257 59.531 1 31.78 ? 139 B 1
+HETATM 8587 O O . HOH Bxw water . ? 27.344 48.549 36.086 1 36 ? 143 B 1
+HETATM 8588 O O . HOH Bxw water . ? 3.321 46.607 43.546 1 38.89 ? 154 B 1
+HETATM 8589 O O . HOH Bxw water . ? 11.019 63.969 50.554 1 30.49 ? 156 B 1
+HETATM 8590 O O . HOH Bxw water . ? 13.71 26.905 36.307 1 55.26 ? 158 B 1
+HETATM 8591 O O . HOH Bxw water . ? 28.739 40.654 43.44 1 31.18 ? 177 B 1
+HETATM 8592 O O . HOH Bxw water . ? 15.112 61.139 34.025 1 42.96 ? 183 B 1
+HETATM 8593 O O . HOH Bxw water . ? 36.583 48.673 70.722 1 49.22 ? 189 B 1
+HETATM 8594 O O . HOH Bxw water . ? 18.887 53.519 39.705 1 30.53 ? 190 B 1
+HETATM 8595 O O . HOH Bxw water . ? 5.648 39.598 58.316 1 48.72 ? 191 B 1
+HETATM 8596 O O . HOH Bxw water . ? 15.209 33.402 52.398 1 30.15 ? 194 B 1
+HETATM 8597 O O . HOH Bxw water . ? 13.565 80.806 41.443 1 48.83 ? 198 B 1
+HETATM 8598 O O . HOH Bxw water . ? 12.111 29.094 37.154 1 55.77 ? 200 B 1
+HETATM 8599 O O . HOH Cxw water . ? 52.858 36.628 28.072 1 18.12 ? 9 C 1
+HETATM 8600 O O . HOH Cxw water . ? 46.163 57.728 16.052 1 19.02 ? 11 C 1
+HETATM 8601 O O . HOH Cxw water . ? 46.513 44.519 18.978 1 20.13 ? 12 C 1
+HETATM 8602 O O . HOH Cxw water . ? 61.206 63.121 22.127 1 34.42 ? 13 C 1
+HETATM 8603 O O . HOH Cxw water . ? 33.948 49.174 8.438 1 32.98 ? 16 C 1
+HETATM 8604 O O . HOH Cxw water . ? 28.054 55.711 18.017 1 36.5 ? 18 C 1
+HETATM 8605 O O . HOH Cxw water . ? 44.363 60.533 13.93 1 28.58 ? 28 C 1
+HETATM 8606 O O . HOH Cxw water . ? 49.829 35.978 35.952 1 23.27 ? 30 C 1
+HETATM 8607 O O . HOH Cxw water . ? 42.42 47.312 11.676 1 38.11 ? 31 C 1
+HETATM 8608 O O . HOH Cxw water . ? 46.204 53.478 14.496 1 26.37 ? 34 C 1
+HETATM 8609 O O . HOH Cxw water . ? 61.195 54.253 12.165 1 29.19 ? 38 C 1
+HETATM 8610 O O . HOH Cxw water . ? 28.135 54.814 22.333 1 42.66 ? 42 C 1
+HETATM 8611 O O . HOH Cxw water . ? 66.161 51.35 26.223 1 34.49 ? 45 C 1
+HETATM 8612 O O . HOH Cxw water . ? 40.246 56.386 1.178 1 51.93 ? 47 C 1
+HETATM 8613 O O . HOH Cxw water . ? 35.037 50.387 20.575 1 26.05 ? 57 C 1
+HETATM 8614 O O . HOH Cxw water . ? 51.405 42.163 4.086 1 48.16 ? 62 C 1
+HETATM 8615 O O . HOH Cxw water . ? 37.564 51.472 16.777 1 36.17 ? 64 C 1
+HETATM 8616 O O . HOH Cxw water . ? 62.834 60.741 24.783 1 27.38 ? 67 C 1
+HETATM 8617 O O . HOH Cxw water . ? 43.583 68.462 15.611 1 44.17 ? 72 C 1
+HETATM 8618 O O . HOH Cxw water . ? 43.238 38.624 19.869 1 42.85 ? 76 C 1
+HETATM 8619 O O . HOH Cxw water . ? 30.47 49.197 8.115 1 37.77 ? 78 C 1
+HETATM 8620 O O . HOH Cxw water . ? 84.986 56.846 18.925 1 56.77 ? 80 C 1
+HETATM 8621 O O . HOH Cxw water . ? 55.732 47.045 15.296 1 41 ? 92 C 1
+HETATM 8622 O O . HOH Cxw water . ? 58.294 40.986 38.866 1 51.33 ? 95 C 1
+HETATM 8623 O O . HOH Cxw water . ? 38.333 50.412 -3.076 1 58.75 ? 97 C 1
+HETATM 8624 O O . HOH Cxw water . ? 58.187 57.93 31.704 1 32.47 ? 99 C 1
+HETATM 8625 O O . HOH Cxw water . ? 62.371 63.532 18.161 1 38.89 ? 101 C 1
+HETATM 8626 O O . HOH Cxw water . ? 49.438 40.164 37.06 1 35.29 ? 105 C 1
+HETATM 8627 O O . HOH Cxw water . ? 34.46 50.585 6.687 1 47.41 ? 107 C 1
+HETATM 8628 O O . HOH Cxw water . ? 48.984 47.542 17.631 1 21.69 ? 111 C 1
+HETATM 8629 O O . HOH Cxw water . ? 51.166 58.548 11.251 1 33.39 ? 114 C 1
+HETATM 8630 O O . HOH Cxw water . ? 48.166 38.438 25.058 1 31.47 ? 119 C 1
+HETATM 8631 O O . HOH Cxw water . ? 52.523 54.008 11.352 1 31.52 ? 121 C 1
+HETATM 8632 O O . HOH Cxw water . ? 48.453 45.967 15.571 1 22.25 ? 123 C 1
+HETATM 8633 O O . HOH Cxw water . ? 50.328 40.587 40.221 1 40.13 ? 124 C 1
+HETATM 8634 O O . HOH Cxw water . ? 59.536 56.117 11.579 1 35.25 ? 126 C 1
+HETATM 8635 O O . HOH Cxw water . ? 47.093 43.898 16.688 1 27.69 ? 128 C 1
+HETATM 8636 O O . HOH Cxw water . ? 48.724 41.715 15.44 1 41.75 ? 129 C 1
+HETATM 8637 O O . HOH Cxw water . ? 79.042 50.085 8.93 1 45.91 ? 134 C 1
+HETATM 8638 O O . HOH Cxw water . ? 50.716 38.233 28.208 1 28.42 ? 136 C 1
+HETATM 8639 O O . HOH Cxw water . ? 46.483 42.785 6.846 1 38.78 ? 140 C 1
+HETATM 8640 O O . HOH Cxw water . ? 60.977 45.013 18.215 1 44.3 ? 147 C 1
+HETATM 8641 O O . HOH Cxw water . ? 68.01 72.043 10.799 1 46.85 ? 153 C 1
+HETATM 8642 O O . HOH Cxw water . ? 42.361 47.377 8.774 1 29.78 ? 163 C 1
+HETATM 8643 O O . HOH Cxw water . ? 23.026 46.63 9.481 1 42.72 ? 164 C 1
+HETATM 8644 O O . HOH Cxw water . ? 59.368 59.036 5.808 1 50.08 ? 166 C 1
+HETATM 8645 O O . HOH Cxw water . ? 65.725 52.397 28.205 1 41.11 ? 167 C 1
+HETATM 8646 O O . HOH Cxw water . ? 43.606 51.313 -2.684 1 45 ? 170 C 1
+HETATM 8647 O O . HOH Cxw water . ? 50.779 66.828 12.37 1 37.89 ? 178 C 1
+HETATM 8648 O O . HOH Cxw water . ? 34.126 43.278 20.273 1 28.98 ? 182 C 1
+HETATM 8649 O O . HOH Cxw water . ? 41.773 67.247 22.289 1 44.53 ? 184 C 1
+HETATM 8650 O O . HOH Cxw water . ? 78.591 63.308 14.593 1 55.38 ? 185 C 1
+HETATM 8651 O O . HOH Cxw water . ? 25.834 57.891 20.447 1 50.82 ? 186 C 1
+HETATM 8652 O O . HOH Cxw water . ? 58.468 39.086 18.849 1 43.09 ? 192 C 1
+HETATM 8653 O O . HOH Cxw water . ? 41.605 57.063 15.319 1 35.49 ? 195 C 1
+HETATM 8654 O O . HOH Cxw water . ? 50.645 73.132 14.126 1 48.99 ? 196 C 1
+HETATM 8655 O O . HOH Cxw water . ? 32.636 57.249 29.47 1 33.1 ? 199 C 1
+HETATM 8656 O O . HOH Dxw water . ? 33.726 24.013 40.273 1 28.43 ? 3 D 1
+HETATM 8657 O O . HOH Dxw water . ? 44.68 19.633 46.343 1 24.9 ? 5 D 1
+HETATM 8658 O O . HOH Dxw water . ? 52.721 35.503 32.659 1 19.87 ? 7 D 1
+HETATM 8659 O O . HOH Dxw water . ? 43.803 15.3 45.075 1 26 ? 8 D 1
+HETATM 8660 O O . HOH Dxw water . ? 45.509 28.422 41.719 1 21.63 ? 22 D 1
+HETATM 8661 O O . HOH Dxw water . ? 41.226 26.144 49.146 1 23.1 ? 32 D 1
+HETATM 8662 O O . HOH Dxw water . ? 49.923 36.609 24.763 1 28.47 ? 35 D 1
+HETATM 8663 O O . HOH Dxw water . ? 32.931 4.765 39.566 1 49.44 ? 40 D 1
+HETATM 8664 O O . HOH Dxw water . ? 64.466 19.806 34.221 1 54.36 ? 41 D 1
+HETATM 8665 O O . HOH Dxw water . ? 27.821 7.071 36.279 1 52.57 ? 43 D 1
+HETATM 8666 O O . HOH Dxw water . ? 34.592 33.37 41.274 1 31.47 ? 48 D 1
+HETATM 8667 O O . HOH Dxw water . ? 44.634 3.901 35.622 1 43.62 ? 51 D 1
+HETATM 8668 O O . HOH Dxw water . ? 64.924 16.237 35.942 1 51.68 ? 53 D 1
+HETATM 8669 O O . HOH Dxw water . ? 58.263 28.269 38.96 1 37.34 ? 58 D 1
+HETATM 8670 O O . HOH Dxw water . ? 35.848 22.207 47.014 1 29.9 ? 59 D 1
+HETATM 8671 O O . HOH Dxw water . ? 44.594 6.09 28.045 1 55.84 ? 63 D 1
+HETATM 8672 O O . HOH Dxw water . ? 54.138 33.545 40.994 1 36.09 ? 70 D 1
+HETATM 8673 O O . HOH Dxw water . ? 19.32 24.603 51.852 1 39.32 ? 77 D 1
+HETATM 8674 O O . HOH Dxw water . ? 36.382 22.317 44.323 1 30.65 ? 83 D 1
+HETATM 8675 O O . HOH Dxw water . ? 47.706 25.09 42.993 1 28.63 ? 85 D 1
+HETATM 8676 O O . HOH Dxw water . ? 48.908 14.013 49.515 1 33.12 ? 91 D 1
+HETATM 8677 O O . HOH Dxw water . ? 48.304 31.228 45.524 1 45.03 ? 100 D 1
+HETATM 8678 O O . HOH Dxw water . ? 50.541 34.097 32.774 1 24.63 ? 102 D 1
+HETATM 8679 O O . HOH Dxw water . ? 26.596 16.61 39.646 1 31.46 ? 103 D 1
+HETATM 8680 O O . HOH Dxw water . ? 26.017 19.415 42.725 1 36.26 ? 115 D 1
+HETATM 8681 O O . HOH Dxw water . ? 38.698 6.154 38.962 1 46.82 ? 117 D 1
+HETATM 8682 O O . HOH Dxw water . ? 44.677 2.209 32.744 1 45.67 ? 131 D 1
+HETATM 8683 O O . HOH Dxw water . ? 40.491 5.045 45.371 1 41.25 ? 132 D 1
+HETATM 8684 O O . HOH Dxw water . ? 34.776 4.994 36.268 1 38.04 ? 138 D 1
+HETATM 8685 O O . HOH Dxw water . ? 46.141 29.182 44.101 1 27.29 ? 142 D 1
+HETATM 8686 O O . HOH Dxw water . ? 45.858 34.299 27.343 1 34.54 ? 145 D 1
+HETATM 8687 O O . HOH Dxw water . ? 31.865 7.155 35.744 1 48.76 ? 148 D 1
+HETATM 8688 O O . HOH Dxw water . ? 59.093 17.655 48.989 1 34.49 ? 151 D 1
+HETATM 8689 O O . HOH Dxw water . ? 47.935 34.423 35.933 1 23.59 ? 152 D 1
+HETATM 8690 O O . HOH Dxw water . ? 46.399 7.45 51.436 1 45.87 ? 155 D 1
+HETATM 8691 O O . HOH Dxw water . ? 40.21 36.84 28.123 1 65.94 ? 159 D 1
+HETATM 8692 O O . HOH Dxw water . ? 27.531 19.32 37.65 1 39.69 ? 160 D 1
+HETATM 8693 O O . HOH Dxw water . ? 59.526 25.766 42.791 1 42.6 ? 161 D 1
+HETATM 8694 O O . HOH Dxw water . ? 33.525 30.975 40.605 1 32.64 ? 162 D 1
+HETATM 8695 O O . HOH Dxw water . ? 61.947 14.821 63.154 1 43.05 ? 165 D 1
+HETATM 8696 O O . HOH Dxw water . ? 29.459 25.334 53.016 1 42.02 ? 168 D 1
+HETATM 8697 O O . HOH Dxw water . ? 82.037 11.63 48.39 1 58.93 ? 171 D 1
+HETATM 8698 O O . HOH Dxw water . ? 66.661 14.37 62.552 1 62.01 ? 172 D 1
+HETATM 8699 O O . HOH Dxw water . ? 47.442 5.678 48.835 1 47.62 ? 173 D 1
+HETATM 8700 O O . HOH Dxw water . ? 21.889 29.051 51.566 1 45.59 ? 174 D 1
+HETATM 8701 O O . HOH Dxw water . ? 67.915 2.466 52.455 1 51.37 ? 179 D 1
+HETATM 8702 O O . HOH Dxw water . ? 40.934 25.852 52.195 1 45.02 ? 193 D 1
+#
diff --git a/headers/writepocket.h b/headers/writepocket.h
index 6bc4506a..23ab97b2 100644
--- a/headers/writepocket.h
+++ b/headers/writepocket.h
@@ -40,6 +40,7 @@ void write_pdb_atoms(FILE *f, s_atm *atoms, int natoms) ;
 void write_each_pocket_for_DB(const char out_path[], c_lst_pockets *pockets,s_pdb *pdb);
 void write_pocket_pqr_DB(const char out[], s_pocket *pocket);
 void write_pocket_pdb_DB(const char out[], s_pocket *pocket,s_pdb *pdb);
+void write_pocket_mmcif_DB(const char out[], s_pocket *pocket, s_pdb *pdb);
 
 void write_mmcif_atoms(FILE *f, s_atm *atoms, int natoms);
 void write_pockets_single_mmcif(const char out[], s_pdb *pdb, c_lst_pockets *pockets);
diff --git a/src/writepocket.c b/src/writepocket.c
index 608e0ea6..ecc1ea7f 100644
--- a/src/writepocket.c
+++ b/src/writepocket.c
@@ -83,7 +83,6 @@ void write_each_pocket_for_DB(const char out_path[], c_lst_pockets *pockets, s_p
     out[0] = '\0';
 
     node_pocket *pcur;
-
     int i = 0;
     if (pockets) {
         pcur = pockets->first;
@@ -92,12 +91,25 @@ void write_each_pocket_for_DB(const char out_path[], c_lst_pockets *pockets, s_p
             sprintf(out, "%s/pocket%d_vert.pqr", out_path, i + 1);
             write_pocket_pqr_DB(out, pcur->pocket);
 
+            if(write_mode[0] == 'p' || write_mode[0] == 'b'){
+        
+            sprintf(out, "%s/pocket%d_atm.pdb", out_path, i + 1);
+            write_pocket_pdb(out, pcur->pocket);
+
             sprintf(out, "%s/pocket%d_env_atm.pdb", out_path, i + 1);
             write_pocket_pdb_DB(out, pcur->pocket, pdb);
+            // sprintf(out, "%s/pocket%d_atm.pdb", out_path, i+1);
+            // write_pocket_pdb_DB(out, pcur->pocket);
+            }
+
+            if(write_mode[0] == 'm' || write_mode[0] == 'b'){
+            sprintf(out, "%s/pocket%d_atm.cif", out_path, i + 1);
+            write_pocket_mmcif(out, pcur->pocket);
+
+            sprintf(out, "%s/pocket%d_env_atm.cif", out_path, i+1);
+            write_pocket_mmcif_DB(out, pcur->pocket,pdb);
+            }
 
-            
-            sprintf(out, "%s/pocket%d_atm.pdb", out_path, i + 1);
-            write_pocket_pdb(out, pcur->pocket);
 
             pcur = pcur->next;
             i++;
@@ -144,14 +156,7 @@ void write_pocket_pdb_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
 
         node_vertice *nvcur = pocket->v_lst->first;
 
-       /* 
-                                fprintf(stdout, "A Pocket:\n") ;
-        */
         while (nvcur) {
-            /*
-                                            fprintf(stdout, "Vertice %d: %p %d %f\n", i, nvcur->vertice, nvcur->vertice->id, nvcur->vertice->ray) ;
-                                            fprintf(stdout, "Atom %s\n", nvcur->vertice->neigh[0]->name) ;
-             */
 
             tab_vert[nvert] = nvcur->vertice;
             nvcur = nvcur->next;
@@ -159,7 +164,6 @@ void write_pocket_pdb_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
         }
         sa = (int *) get_surrounding_atoms_idx(tab_vert, nvert, pdb, &n_sa);
         for (i = 0; i < n_sa; i++) {
-            //atom = pocket->sou_atoms[i] ;
             atom = pdb->latoms_p[sa[i]];
             write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
                     atom->res_name, atom->chain, atom->res_id,
@@ -167,36 +171,7 @@ void write_pocket_pdb_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
                     atom->dA, atom->a0, atom->abpa, atom->symbol,
                     atom->charge, atom->abpa_sourrounding_prob);
         }
-        /*
-                    vcur = pocket->v_lst->first ;
-
-                        while(vcur){
-                                for(i = 0 ; i < 4 ; i++) {
-                                        if(!is_in_lst_atm(atms, cur_size, vcur->vertice->neigh[i]->id)) {
-                                                if(cur_size >= cur_allocated-1) {
-                                                        cur_allocated *= 2 ;
-                                                        atms = (s_atm**) my_realloc(atms, sizeof(s_atm)*cur_allocated) ;
-                                                }
-                                                atms[cur_size] = vcur->vertice->neigh[i] ;
-                                                cur_size ++ ;
-                                        }
-
-                                }
-                                vcur = vcur->next ;
-                        }
-         */
-        // Then write atoms...
-        /*
-                        for(i = 0 ; i < cur_size ; i++) {
-                                atom = atms[i] ;
-
-                                write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
-                                                                                atom->res_name, atom->chain, atom->res_id,
-                                                                                atom->pdb_insert, atom->x, atom->y, atom->z,
-                                                                                atom->occupancy, atom->bfactor, atom->symbol,
-                                                                                atom->charge);
-                        }
-         */
+        
         fprintf(f, "TER\nEND\n");
         fclose(f);
     } else {
@@ -207,6 +182,56 @@ void write_pocket_pdb_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
     my_free(atms);
 }
 
+
+
+void write_pocket_mmcif_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
+    int i = 0, nvert = 0;
+    s_atm **atms = (s_atm **) my_malloc(sizeof (s_atm*)*10);
+    s_atm *atom = NULL;
+    int n_sa = 0;
+    int *sa = NULL; /*surrounding atoms container*/
+    s_vvertice **tab_vert = NULL;
+    char tmp[250];
+    strcpy(tmp,out);
+    remove_ext(tmp);
+    remove_path(tmp);
+    FILE *f = fopen(out, "w");
+    fprintf(f,"data_%s\n# \n",tmp);
+    fprintf(f,"%s",atomSiteHeader);/*print the header*/
+    if (f && pocket) {
+        // First get the list of atoms
+        tab_vert = (s_vvertice **) my_malloc(pocket->v_lst->n_vertices * sizeof (s_vvertice*));
+
+        node_vertice *nvcur = pocket->v_lst->first;
+
+        while (nvcur) {
+
+            tab_vert[nvert] = nvcur->vertice;
+            nvcur = nvcur->next;
+            nvert++;
+        }
+        sa = (int *) get_surrounding_atoms_idx(tab_vert, nvert, pdb, &n_sa);
+        for (i = 0; i < n_sa; i++) {
+            atom = pdb->latoms_p[sa[i]];
+            write_mmcif_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
+                    atom->res_name, atom->chain, atom->res_id,
+                    atom->pdb_insert, atom->x, atom->y, atom->z,
+                    atom->dA, atom->a0, atom->abpa, atom->symbol,
+                    atom->charge, atom->abpa_sourrounding_prob);
+        }
+        
+        fprintf(f, "#\n");
+        fclose(f);
+    } else {
+        if (!f) fprintf(stderr, "! The file %s could not be opened!\n", out);
+        else fprintf(stderr, "! Invalid pocket to write in write_pocket_pqr !\n");
+    }
+
+    my_free(atms);
+}
+
+
+
 /**
    ## FUNCTION: 
         write_single_pdb
@@ -483,7 +508,7 @@ void write_each_pocket(const char out_path[], c_lst_pockets *pockets) {
     int i = 1;
     if (pockets) {
         pcur = pockets->first;
-        
+
         while (pcur) {
             sprintf(out, "%s/pocket%d_vert.pqr", out_path, i);
 
diff --git a/tests/reference_output/123abc_out/pocket10_atm.cif b/tests/reference_output/123abc_out/pocket10_atm.cif
new file mode 100644
index 00000000..efd5dd6d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket10_atm.cif
@@ -0,0 +1,76 @@
+data_pocket10_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    10:
+0  - Pocket Score                      : 0.0405
+1  - Drug Score                        : 0.0230
+2  - Number of alpha spheres           :    57
+3  - Mean alpha-sphere radius          : 3.8604
+4  - Mean alpha-sphere Solvent Acc.    : 0.4592
+5  - Mean B-factor of pocket residues  : 0.2769
+6  - Hydrophobicity Score              : 40.0769
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 3.6154
+9  - Pocket volume (Monte Carlo)       : 433.6981
+10  -Pocket volume (convex hull)       : 76.0139
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 32.4571
+13 - Number of apolar alpha sphere     :    35
+14 - Proportion of apolar alpha sphere : 0.6140
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3335    C  CG2 .  THR   B .  167 ?   23.611  41.302  32.855  0.00  0   B
+ATOM     3339    O    O .  ALA   B .  168 ?   21.154  41.582  30.397  0.00  0   B
+ATOM     1238    O    O .  ALA   A .  168 ?   20.773  34.081  30.515  0.00  0   A
+ATOM     3399    C  CD1 .  ILE   B .  176 ?   22.413  39.457  35.570  0.00  0   B
+ATOM     3397    C  CG1 .  ILE   B .  176 ?   21.483  40.079  36.568  0.00  0   B
+ATOM     3345    C   CB .  HIS   B .  169 ?   17.804  41.919  30.765  0.00  0   B
+ATOM     3378    C   CB .  PHE   B .  174 ?   18.390  43.943  35.478  0.00  0   B
+ATOM     3332    O    O .  THR   B .  167 ?   21.633  44.211  32.694 -1.07  0   B
+ATOM     3735    C   CA .  SER   B .  219 ?   24.536  33.701  35.059  0.00  0   B
+ATOM     3729    O    O .  LEU   B .  218 ?   23.720  35.415  36.830  0.00  0   B
+ATOM     1239    C   CB .  ALA   A .  168 ?   21.952  31.542  32.252  0.00  0   A
+ATOM     3454    O    O .  SER   B .  183 ?   12.618  40.049  35.823 -1.07  0   B
+ATOM     3488    O  OD1 .  ASN   B .  187 ?   12.383  40.631  32.241 -1.07  0   B
+ATOM     3380    C  CD1 .  PHE   B .  174 ?   16.492  43.534  33.887  0.00  0   B
+ATOM     3460    O    O .  LEU   B .  184 ?   14.089  37.175  34.255 -3.21  0   B
+ATOM     3458    C   CA .  LEU   B .  184 ?   14.473  38.083  36.400  0.00  0   B
+ATOM     3348    C  CD2 .  HIS   B .  169 ?   16.267  39.878  30.268  0.00  0   B
+ATOM     1241    C   CA .  HIS   A .  169 ?   18.086  33.603  31.255  0.00  0   A
+ATOM     3760    C   CB .  TYR   B .  222 ?   18.259  32.959  38.062  0.00  0   B
+ATOM     3756    N    N .  TYR   B .  222 ?   20.251  33.164  39.466 -1.09  0   B
+ATOM     3398    C  CG2 .  ILE   B .  176 ?   21.928  38.594  38.565  0.00  0   B
+ATOM     3463    C  CD1 .  LEU   B .  184 ?   17.369  37.208  38.932  0.00  0   B
+ATOM     3737    O    O .  SER   B .  219 ?   23.395  31.686  35.276 -1.07  0   B
+ATOM     3728    C    C .  LEU   B .  218 ?   24.912  35.395  36.613  0.00  0   B
+ATOM     3730    C   CB .  LEU   B .  218 ?   25.994  37.693  36.437  0.00  0   B
+ATOM     3738    C   CB .  SER   B .  219 ?   25.152  33.376  33.704  0.00  0   B
+ATOM     3346    C   CG .  HIS   B .  169 ?   16.549  41.202  30.364  0.00  0   B
+ATOM     3464    C  CD2 .  LEU   B .  184 ?   17.512  38.953  37.066  0.00  0   B
+ATOM     3734    N    N .  SER   B .  219 ?   25.438  34.466  35.848 -1.09  0   B
+ATOM     1247    C  CD2 .  HIS   A .  169 ?   15.907  36.141  30.193  0.00  0   A
+ATOM     3461    C   CB .  LEU   B .  184 ?   15.552  37.271  37.155  0.00  0   B
+ATOM     1250    N    N .  ALA   A .  170 ?   17.224  33.325  33.516 -4.79  0   A
+ATOM     1255    N    N .  GLY   A .  171 ?   17.151  30.558  34.884 -1.09  0   A
+ATOM     1237    C    C .  ALA   A .  168 ?   20.392  32.949  30.818  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket10_env_atm.cif b/tests/reference_output/123abc_out/pocket10_env_atm.cif
new file mode 100644
index 00000000..3e9504af
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket10_env_atm.cif
@@ -0,0 +1,91 @@
+data_pocket10_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1236    C   CA .  ALA   A .  168 ?   21.345  31.742  30.855  0.00  0   A
+ATOM     1237    C    C .  ALA   A .  168 ?   20.392  32.949  30.818  0.00  0   A
+ATOM     1238    O    O .  ALA   A .  168 ?   20.773  34.081  30.515  0.00  0   A
+ATOM     1239    C   CB .  ALA   A .  168 ?   21.952  31.542  32.252  0.00  0   A
+ATOM     1240    N    N .  HIS   A .  169 ?   19.130  32.633  31.043  0.00  0   A
+ATOM     1241    C   CA .  HIS   A .  169 ?   18.086  33.603  31.255  0.00  0   A
+ATOM     1242    C    C .  HIS   A .  169 ?   17.124  32.937  32.241  0.00  0   A
+ATOM     1244    C   CB .  HIS   A .  169 ?   17.333  33.968  29.971  0.00  0   A
+ATOM     1245    C   CG .  HIS   A .  169 ?   16.104  34.797  30.229  0.00  0   A
+ATOM     1247    C  CD2 .  HIS   A .  169 ?   15.907  36.141  30.193  0.00  0   A
+ATOM     1249    N  NE2 .  HIS   A .  169 ?   14.590  36.367  30.529  0.00  0   A
+ATOM     1250    N    N .  ALA   A .  170 ?   17.224  33.325  33.516 -4.79  0   A
+ATOM     1251    C   CA .  ALA   A .  170 ?   16.342  32.830  34.571  0.00  0   A
+ATOM     1252    C    C .  ALA   A .  170 ?   16.105  31.311  34.539  0.00  0   A
+ATOM     1254    C   CB .  ALA   A .  170 ?   15.038  33.564  34.528  0.00  0   A
+ATOM     1255    N    N .  GLY   A .  171 ?   17.151  30.558  34.884 -1.09  0   A
+ATOM     3331    C    C .  THR   B .  167 ?   22.771  43.904  32.327  0.00  0   B
+ATOM     3332    O    O .  THR   B .  167 ?   21.633  44.211  32.694 -1.07  0   B
+ATOM     3333    C   CB .  THR   B .  167 ?   23.958  42.338  33.911  0.00  0   B
+ATOM     3335    C  CG2 .  THR   B .  167 ?   23.611  41.302  32.855  0.00  0   B
+ATOM     3338    C    C .  ALA   B .  168 ?   20.955  42.763  30.104  0.00  0   B
+ATOM     3339    O    O .  ALA   B .  168 ?   21.154  41.582  30.397  0.00  0   B
+ATOM     3341    N    N .  HIS   B .  169 ?   19.743  43.280  29.949  0.00  0   B
+ATOM     3342    C   CA .  HIS   B .  169 ?   18.586  42.470  29.578  0.00  0   B
+ATOM     3345    C   CB .  HIS   B .  169 ?   17.804  41.919  30.765  0.00  0   B
+ATOM     3346    C   CG .  HIS   B .  169 ?   16.549  41.202  30.364  0.00  0   B
+ATOM     3347    N  ND1 .  HIS   B .  169 ?   15.399  41.864  29.978 -2.19  0   B
+ATOM     3348    C  CD2 .  HIS   B .  169 ?   16.267  39.878  30.268  0.00  0   B
+ATOM     3349    C  CE1 .  HIS   B .  169 ?   14.459  40.980  29.690  0.00  0   B
+ATOM     3350    N  NE2 .  HIS   B .  169 ?   14.959  39.769  29.859  0.00  0   B
+ATOM     3374    N    N .  PHE   B .  174 ?   19.806  45.500  34.237  0.00  0   B
+ATOM     3375    C   CA .  PHE   B .  174 ?   19.360  45.109  35.564  0.00  0   B
+ATOM     3377    O    O .  PHE   B .  174 ?   21.500  44.304  36.088  0.00  0   B
+ATOM     3378    C   CB .  PHE   B .  174 ?   18.390  43.943  35.478  0.00  0   B
+ATOM     3379    C   CG .  PHE   B .  174 ?   17.076  44.325  34.855  0.00  0   B
+ATOM     3380    C  CD1 .  PHE   B .  174 ?   16.492  43.534  33.887  0.00  0   B
+ATOM     3382    C  CE1 .  PHE   B .  174 ?   15.273  43.909  33.319  0.00  0   B
+ATOM     3396    C   CB .  ILE   B .  176 ?   21.966  39.989  38.044  0.00  0   B
+ATOM     3397    C  CG1 .  ILE   B .  176 ?   21.483  40.079  36.568  0.00  0   B
+ATOM     3398    C  CG2 .  ILE   B .  176 ?   21.928  38.594  38.565  0.00  0   B
+ATOM     3399    C  CD1 .  ILE   B .  176 ?   22.413  39.457  35.570  0.00  0   B
+ATOM     3453    C    C .  SER   B .  183 ?   12.616  39.571  36.930  0.00  0   B
+ATOM     3454    O    O .  SER   B .  183 ?   12.618  40.049  35.823 -1.07  0   B
+ATOM     3457    N    N .  LEU   B .  184 ?   13.478  38.624  37.304  0.00  0   B
+ATOM     3458    C   CA .  LEU   B .  184 ?   14.473  38.083  36.400  0.00  0   B
+ATOM     3459    C    C .  LEU   B .  184 ?   13.764  37.165  35.433  0.00  0   B
+ATOM     3460    O    O .  LEU   B .  184 ?   14.089  37.175  34.255 -3.21  0   B
+ATOM     3461    C   CB .  LEU   B .  184 ?   15.552  37.271  37.155  0.00  0   B
+ATOM     3462    C   CG .  LEU   B .  184 ?   16.587  38.098  37.951  0.00  0   B
+ATOM     3463    C  CD1 .  LEU   B .  184 ?   17.369  37.208  38.932  0.00  0   B
+ATOM     3464    C  CD2 .  LEU   B .  184 ?   17.512  38.953  37.066  0.00  0   B
+ATOM     3488    O  OD1 .  ASN   B .  187 ?   12.383  40.631  32.241 -1.07  0   B
+ATOM     3727    C   CA .  LEU   B .  218 ?   25.851  36.423  37.264  0.00  0   B
+ATOM     3728    C    C .  LEU   B .  218 ?   24.912  35.395  36.613  0.00  0   B
+ATOM     3729    O    O .  LEU   B .  218 ?   23.720  35.415  36.830  0.00  0   B
+ATOM     3730    C   CB .  LEU   B .  218 ?   25.994  37.693  36.437  0.00  0   B
+ATOM     3734    N    N .  SER   B .  219 ?   25.438  34.466  35.848 -1.09  0   B
+ATOM     3735    C   CA .  SER   B .  219 ?   24.536  33.701  35.059  0.00  0   B
+ATOM     3736    C    C .  SER   B .  219 ?   24.150  32.474  35.811  0.00  0   B
+ATOM     3737    O    O .  SER   B .  219 ?   23.395  31.686  35.276 -1.07  0   B
+ATOM     3738    C   CB .  SER   B .  219 ?   25.152  33.376  33.704  0.00  0   B
+ATOM     3751    C    C .  VAL   B .  221 ?   21.031  32.982  40.538  0.00  0   B
+ATOM     3753    C   CB .  VAL   B .  221 ?   22.559  35.077  40.397  0.00  0   B
+ATOM     3756    N    N .  TYR   B .  222 ?   20.251  33.164  39.466 -1.09  0   B
+ATOM     3757    C   CA .  TYR   B .  222 ?   18.886  32.708  39.432  0.00  0   B
+ATOM     3760    C   CB .  TYR   B .  222 ?   18.259  32.959  38.062  0.00  0   B
+ATOM     3761    C   CG .  TYR   B .  222 ?   16.811  32.522  38.032  0.00  0   B
+ATOM     3762    C  CD1 .  TYR   B .  222 ?   15.795  33.459  38.329  0.00  0   B
+ATOM     3768    N    N .  GLU   B .  223 ?   19.652  30.471  39.123  0.00  0   B
+ATOM     3773    C   CG .  GLU   B .  223 ?   20.865  28.953  37.013  0.00  0   B
+ATOM     3776    O  OE2 .  GLU   B .  223 ?   21.549  28.266  34.820  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket10_vert.pqr b/tests/reference_output/123abc_out/pocket10_vert.pqr
new file mode 100644
index 00000000..b389926f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket10_vert.pqr
@@ -0,0 +1,59 @@
+ATOM      1    O STP    10      21.702  37.817  31.893    0.00     4.09
+ATOM      2    C STP    10      19.673  40.504  33.491    0.00     3.60
+ATOM      3    C STP    10      19.762  41.204  33.656    0.00     3.56
+ATOM      4    O STP    10      19.774  41.436  33.555    0.00     3.45
+ATOM      5    O STP    10      19.888  41.310  33.676    0.00     3.53
+ATOM      6    O STP    10      20.810  34.601  34.374    0.00     3.89
+ATOM      7    O STP    10      22.171  36.269  33.386    0.00     3.87
+ATOM      8    O STP    10      15.383  40.306  33.837    0.00     3.41
+ATOM      9    O STP    10      15.487  40.276  33.991    0.00     3.41
+ATOM     10    O STP    10      15.519  40.241  33.611    0.00     3.44
+ATOM     11    C STP    10      19.399  38.571  32.764    0.00     4.21
+ATOM     12    O STP    10      19.631  37.930  32.444    0.00     4.45
+ATOM     13    C STP    10      19.282  37.676  32.828    0.00     4.53
+ATOM     14    O STP    10      20.160  35.844  37.073    0.00     3.59
+ATOM     15    C STP    10      20.138  35.856  37.103    0.00     3.58
+ATOM     16    C STP    10      20.119  35.880  36.964    0.00     3.63
+ATOM     17    O STP    10      20.785  34.426  34.531    0.00     3.86
+ATOM     18    C STP    10      24.048  36.964  33.366    0.00     3.71
+ATOM     19    C STP    10      23.766  36.842  33.568    0.00     3.56
+ATOM     20    C STP    10      23.470  37.040  32.145    0.00     4.32
+ATOM     21    C STP    10      22.938  36.606  32.779    0.00     4.02
+ATOM     22    C STP    10      24.363  37.273  32.697    0.00     4.10
+ATOM     23    C STP    10      24.101  36.997  33.214    0.00     3.80
+ATOM     24    C STP    10      17.002  40.176  33.584    0.00     3.41
+ATOM     25    C STP    10      17.136  40.046  33.708    0.00     3.55
+ATOM     26    C STP    10      16.167  40.018  33.979    0.00     3.53
+ATOM     27    C STP    10      16.305  39.958  33.848    0.00     3.58
+ATOM     28    C STP    10      19.086  39.525  33.553    0.00     3.89
+ATOM     29    C STP    10      19.053  38.731  33.178    0.00     4.19
+ATOM     30    C STP    10      18.646  40.617  34.047    0.00     3.63
+ATOM     31    C STP    10      18.847  40.579  34.038    0.00     3.69
+ATOM     32    C STP    10      20.140  36.950  36.141    0.00     3.43
+ATOM     33    C STP    10      20.148  36.427  35.991    0.00     3.81
+ATOM     34    C STP    10      19.995  36.133  36.373    0.00     3.82
+ATOM     35    C STP    10      19.906  35.986  36.229    0.00     3.90
+ATOM     36    C STP    10      24.433  36.790  33.463    0.00     3.48
+ATOM     37    C STP    10      24.463  36.791  33.428    0.00     3.49
+ATOM     38    C STP    10      17.930  37.771  33.253    0.00     4.01
+ATOM     39    C STP    10      19.259  37.654  32.729    0.00     4.47
+ATOM     40    C STP    10      19.138  37.660  32.994    0.00     4.54
+ATOM     41    C STP    10      19.116  37.654  33.024    0.00     4.54
+ATOM     42    C STP    10      19.115  37.662  33.021    0.00     4.54
+ATOM     43    C STP    10      18.498  35.757  35.907    0.00     3.54
+ATOM     44    O STP    10      18.041  37.280  33.428    0.00     4.04
+ATOM     45    C STP    10      18.664  37.361  33.249    0.00     4.29
+ATOM     46    O STP    10      17.586  36.737  34.326    0.00     3.53
+ATOM     47    C STP    10      18.506  35.744  35.825    0.00     3.58
+ATOM     48    C STP    10      19.301  37.188  33.471    0.00     4.39
+ATOM     49    O STP    10      19.927  36.095  35.154    0.00     4.20
+ATOM     50    O STP    10      19.807  35.859  35.537    0.00     4.14
+ATOM     51    O STP    10      19.624  36.886  33.557    0.00     4.29
+ATOM     52    O STP    10      20.418  35.977  34.266    0.00     4.22
+ATOM     53    O STP    10      20.780  34.426  34.534    0.00     3.86
+ATOM     54    O STP    10      20.507  34.155  35.241    0.00     3.80
+ATOM     55    O STP    10      20.041  32.362  35.203    0.00     3.42
+ATOM     56    O STP    10      20.690  34.424  34.197    0.00     3.70
+ATOM     57    O STP    10      20.804  34.600  34.377    0.00     3.90
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket11_atm.cif b/tests/reference_output/123abc_out/pocket11_atm.cif
new file mode 100644
index 00000000..4545ea5a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket11_atm.cif
@@ -0,0 +1,63 @@
+data_pocket11_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    11:
+0  - Pocket Score                      : 0.0388
+1  - Drug Score                        : 0.0007
+2  - Number of alpha spheres           :    30
+3  - Mean alpha-sphere radius          : 3.6177
+4  - Mean alpha-sphere Solvent Acc.    : 0.4151
+5  - Mean B-factor of pocket residues  : 0.1046
+6  - Hydrophobicity Score              : 17.4167
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.8333
+9  - Pocket volume (Monte Carlo)       : 155.2499
+10  -Pocket volume (convex hull)       : 11.3291
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 5.0000
+13 - Number of apolar alpha sphere     :     6
+14 - Proportion of apolar alpha sphere : 0.2000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1405    C  CD2 .  PHE   A .  189 ?   10.703  31.452  22.157  0.00  0   A
+ATOM     1435    O    O .  SER   A .  193 ?   11.879  32.960  15.552 -3.21  0   A
+ATOM     1407    C  CE2 .  PHE   A .  189 ?   11.966  31.656  22.739  0.00  0   A
+ATOM      996    O    O .  ARG   A .  135 ?   13.454  28.096  20.320 -4.69  0   A
+ATOM     1436    C   CB .  SER   A .  193 ?    9.997  34.149  17.982  0.00  0   A
+ATOM     1329    N    N .  ALA   A .  180 ?   14.229  35.929  18.757 -1.09  0   A
+ATOM     1327    O  OG1 .  THR   A .  179 ?   17.108  33.330  21.134 -2.14  0   A
+ATOM     1290    C   CD .  PRO   A .  175 ?   18.295  29.738  22.438  0.00  0   A
+ATOM     1323    C   CA .  THR   A .  179 ?   16.193  34.623  19.411  0.00  0   A
+ATOM     1437    O   OG .  SER   A .  193 ?    9.317  33.077  18.605  0.00  0   A
+ATOM     1289    C   CG .  PRO   A .  175 ?   18.737  29.443  21.033  0.00  0   A
+ATOM     1312    C   CB .  TRP   A .  178 ?   18.807  31.481  17.128  0.00  0   A
+ATOM     1005    C   CA .  ASP   A .  136 ?   14.988  26.627  18.681  0.00  0   A
+ATOM     1311    O    O .  TRP   A .  178 ?   16.495  33.261  16.896 -2.14  0   A
+ATOM     1471    C   CB .  ALA   A .  197 ?   14.926  31.065  14.885  0.00  0   A
+ATOM     1355    O   OG .  SER   A .  183 ?   10.954  35.267  20.964  0.00  0   A
+ATOM     1012    N    N .  LEU   A .  137 ?   14.970  26.942  16.300  0.00  0   A
+ATOM     1444    O  OD1 .  ASP   A .  194 ?   10.115  28.834  16.531  0.00  0   A
+ATOM      995    C    C .  ARG   A .  135 ?   12.856  27.406  19.519  0.00  0   A
+ATOM      994    C   CA .  ARG   A .  135 ?   11.309  27.407  19.509  0.00  0   A
+ATOM     1328    C  CG2 .  THR   A .  179 ?   15.235  34.657  21.794  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket11_env_atm.cif b/tests/reference_output/123abc_out/pocket11_env_atm.cif
new file mode 100644
index 00000000..cd05c094
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket11_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket11_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      993    N    N .  ARG   A .  135 ?   10.598  26.723  18.417  0.00  0   A
+ATOM      994    C   CA .  ARG   A .  135 ?   11.309  27.407  19.509  0.00  0   A
+ATOM      995    C    C .  ARG   A .  135 ?   12.856  27.406  19.519  0.00  0   A
+ATOM      996    O    O .  ARG   A .  135 ?   13.454  28.096  20.320 -4.69  0   A
+ATOM      997    C   CB .  ARG   A .  135 ?   10.850  26.919  20.881  0.00  0   A
+ATOM     1004    N    N .  ASP   A .  136 ?   13.515  26.641  18.666  0.00  0   A
+ATOM     1005    C   CA .  ASP   A .  136 ?   14.988  26.627  18.681  0.00  0   A
+ATOM     1006    C    C .  ASP   A .  136 ?   15.413  26.185  17.291  0.00  0   A
+ATOM     1008    C   CB .  ASP   A .  136 ?   15.490  25.673  19.755  0.00  0   A
+ATOM     1009    C   CG .  ASP   A .  136 ?   16.996  25.759  19.996  0.00  0   A
+ATOM     1010    O  OD1 .  ASP   A .  136 ?   17.712  26.739  19.639  0.00  0   A
+ATOM     1012    N    N .  LEU   A .  137 ?   14.970  26.942  16.300  0.00  0   A
+ATOM     1014    C    C .  LEU   A .  137 ?   16.652  27.030  14.689  0.00  0   A
+ATOM     1015    O    O .  LEU   A .  137 ?   16.968  28.209  14.932  0.00  0   A
+ATOM     1280    C  CD2 .  PHE   A .  174 ?   15.409  30.643  25.623  0.00  0   A
+ATOM     1287    O    O .  PRO   A .  175 ?   19.472  32.424  20.666  0.00  0   A
+ATOM     1289    C   CG .  PRO   A .  175 ?   18.737  29.443  21.033  0.00  0   A
+ATOM     1290    C   CD .  PRO   A .  175 ?   18.295  29.738  22.438  0.00  0   A
+ATOM     1309    C   CA .  TRP   A .  178 ?   18.854  33.025  17.137  0.00  0   A
+ATOM     1310    C    C .  TRP   A .  178 ?   17.481  33.558  17.564  0.00  0   A
+ATOM     1311    O    O .  TRP   A .  178 ?   16.495  33.261  16.896 -2.14  0   A
+ATOM     1312    C   CB .  TRP   A .  178 ?   18.807  31.481  17.128  0.00  0   A
+ATOM     1322    N    N .  THR   A .  179 ?   17.421  34.347  18.657  0.00  0   A
+ATOM     1323    C   CA .  THR   A .  179 ?   16.193  34.623  19.411  0.00  0   A
+ATOM     1324    C    C .  THR   A .  179 ?   15.545  35.958  19.044  0.00  0   A
+ATOM     1326    C   CB .  THR   A .  179 ?   16.508  34.581  20.893  0.00  0   A
+ATOM     1327    O  OG1 .  THR   A .  179 ?   17.108  33.330  21.134 -2.14  0   A
+ATOM     1328    C  CG2 .  THR   A .  179 ?   15.235  34.657  21.794  0.00  0   A
+ATOM     1329    N    N .  ALA   A .  180 ?   14.229  35.929  18.757 -1.09  0   A
+ATOM     1333    C   CB .  ALA   A .  180 ?   12.155  36.812  17.751  0.00  0   A
+ATOM     1354    C   CB .  SER   A .  183 ?   11.829  35.508  22.060  0.00  0   A
+ATOM     1355    O   OG .  SER   A .  183 ?   10.954  35.267  20.964  0.00  0   A
+ATOM     1405    C  CD2 .  PHE   A .  189 ?   10.703  31.452  22.157  0.00  0   A
+ATOM     1407    C  CE2 .  PHE   A .  189 ?   11.966  31.656  22.739  0.00  0   A
+ATOM     1408    C   CZ .  PHE   A .  189 ?   12.053  32.229  24.016  0.00  0   A
+ATOM     1433    C   CA .  SER   A .  193 ?    9.893  34.090  16.472  0.00  0   A
+ATOM     1434    C    C .  SER   A .  193 ?   10.658  32.899  15.802  0.00  0   A
+ATOM     1435    O    O .  SER   A .  193 ?   11.879  32.960  15.552 -3.21  0   A
+ATOM     1436    C   CB .  SER   A .  193 ?    9.997  34.149  17.982  0.00  0   A
+ATOM     1437    O   OG .  SER   A .  193 ?    9.317  33.077  18.605  0.00  0   A
+ATOM     1438    N    N .  ASP   A .  194 ?    9.907  31.853  15.450  0.00  0   A
+ATOM     1439    C   CA .  ASP   A .  194 ?   10.435  30.800  14.622  0.00  0   A
+ATOM     1444    O  OD1 .  ASP   A .  194 ?   10.115  28.834  16.531  0.00  0   A
+ATOM     1471    C   CB .  ALA   A .  197 ?   14.926  31.065  14.885  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket11_vert.pqr b/tests/reference_output/123abc_out/pocket11_vert.pqr
new file mode 100644
index 00000000..ab6452ed
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket11_vert.pqr
@@ -0,0 +1,32 @@
+ATOM      1    O STP    11      12.898  31.662  19.017    0.00     3.84
+ATOM      2    O STP    11      13.150  32.247  19.120    0.00     3.85
+ATOM      3    O STP    11      15.088  30.679  21.810    0.00     3.40
+ATOM      4    O STP    11      14.161  31.633  19.836    0.00     3.64
+ATOM      5    O STP    11      13.387  31.848  19.044    0.00     3.96
+ATOM      6    O STP    11      13.175  32.231  19.116    0.00     3.86
+ATOM      7    O STP    11      12.808  31.604  18.987    0.00     3.81
+ATOM      8    O STP    11      12.873  31.765  19.036    0.00     3.81
+ATOM      9    C STP    11      12.557  32.462  19.477    0.00     3.41
+ATOM     10    O STP    11      12.931  31.991  19.076    0.00     3.80
+ATOM     11    C STP    11      16.028  30.026  18.804    0.00     3.56
+ATOM     12    O STP    11      13.473  31.801  18.968    0.00     3.94
+ATOM     13    O STP    11      13.537  32.512  18.591    0.00     3.49
+ATOM     14    O STP    11      15.773  30.122  18.478    0.00     3.59
+ATOM     15    O STP    11      14.671  31.353  19.355    0.00     3.61
+ATOM     16    O STP    11      15.838  30.562  19.199    0.00     3.61
+ATOM     17    O STP    11      15.915  30.373  18.983    0.00     3.61
+ATOM     18    O STP    11      16.143  30.691  19.153    0.00     3.44
+ATOM     19    O STP    11      13.668  31.316  18.409    0.00     3.75
+ATOM     20    O STP    11      15.536  30.118  18.260    0.00     3.56
+ATOM     21    C STP    11      15.745  30.047  18.174    0.00     3.54
+ATOM     22    O STP    11      12.904  32.687  19.451    0.00     3.57
+ATOM     23    C STP    11      15.940  29.800  17.882    0.00     3.41
+ATOM     24    O STP    11      12.225  30.961  18.523    0.00     3.60
+ATOM     25    O STP    11      12.987  30.452  17.753    0.00     3.52
+ATOM     26    O STP    11      12.997  30.420  17.738    0.00     3.50
+ATOM     27    O STP    11      11.766  30.743  19.000    0.00     3.41
+ATOM     28    O STP    11      11.834  30.739  18.825    0.00     3.44
+ATOM     29    C STP    11      13.290  32.673  19.656    0.00     3.51
+ATOM     30    C STP    11      14.144  31.854  20.011    0.00     3.50
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket12_atm.cif b/tests/reference_output/123abc_out/pocket12_atm.cif
new file mode 100644
index 00000000..00a0a266
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket12_atm.cif
@@ -0,0 +1,61 @@
+data_pocket12_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    12:
+0  - Pocket Score                      : 0.0380
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    22
+3  - Mean alpha-sphere radius          : 4.0091
+4  - Mean alpha-sphere Solvent Acc.    : 0.5656
+5  - Mean B-factor of pocket residues  : 0.1891
+6  - Hydrophobicity Score              : 14.1667
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.4167
+9  - Pocket volume (Monte Carlo)       : 292.3979
+10  -Pocket volume (convex hull)       : 19.5893
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 1.0000
+13 - Number of apolar alpha sphere     :     2
+14 - Proportion of apolar alpha sphere : 0.0909
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+ATOM     3271    O   OG .  SER   B .  158 ?   19.353  51.914  34.201 -4.02  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     3241    O  OD1 .  ASP   B .  154 ?   16.754  55.332  40.331 -1.07  0   B
+ATOM     3383    C  CE2 .  PHE   B .  174 ?   15.221  45.900  34.664  0.00  0   B
+ATOM     3094    O    O .  ARG   B .  135 ?   14.784  48.309  40.445 -7.50  0   B
+ATOM     3097    C   CD .  ARG   B .  135 ?   10.822  49.558  37.921  0.00  0   B
+ATOM     3504    C  CE2 .  PHE   B .  189 ?   12.691  45.021  38.263  0.00  0   B
+ATOM     3368    O    O .  LYS   B .  173 ?   18.932  47.542  34.352 -3.62  0   B
+ATOM     3109    O  OD2 .  ASP   B .  136 ?   19.063  51.084  39.753 -0.40  0   B
+ATOM     3258    N    N .  LEU   B .  157 ?   20.869  54.873  37.697  0.00  0   B
+ATOM     3095    C   CB .  ARG   B .  135 ?   12.276  49.729  39.764  0.00  0   B
+ATOM     3084    O    O .  HIS   B .  134 ?   12.372  52.048  41.332 -1.07  0   B
+ATOM     3381    C  CD2 .  PHE   B .  174 ?   16.430  45.506  35.243  0.00  0   B
+ATOM     3270    C   CB .  SER   B .  158 ?   20.116  50.947  34.907  0.00  0   B
+ATOM     3326    C  CE2 .  TYR   B .  166 ?   21.152  49.314  38.053  0.00  0   B
+ATOM     3391    C   CD .  PRO   B .  175 ?   19.172  45.854  38.445  0.00  0   B
+ATOM     3106    C   CB .  ASP   B .  136 ?   17.005  50.806  40.933  0.00  0   B
+ATOM     3107    C   CG .  ASP   B .  136 ?   18.465  50.434  40.626  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket12_env_atm.cif b/tests/reference_output/123abc_out/pocket12_env_atm.cif
new file mode 100644
index 00000000..03ad1ec8
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket12_env_atm.cif
@@ -0,0 +1,58 @@
+data_pocket12_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3084    O    O .  HIS   B .  134 ?   12.372  52.048  41.332 -1.07  0   B
+ATOM     3092    C   CA .  ARG   B .  135 ?   12.705  49.230  41.141  0.00  0   B
+ATOM     3093    C    C .  ARG   B .  135 ?   14.235  49.115  41.170  0.00  0   B
+ATOM     3094    O    O .  ARG   B .  135 ?   14.784  48.309  40.445 -7.50  0   B
+ATOM     3095    C   CB .  ARG   B .  135 ?   12.276  49.729  39.764  0.00  0   B
+ATOM     3096    C   CG .  ARG   B .  135 ?   10.987  49.132  39.313  0.00  0   B
+ATOM     3097    C   CD .  ARG   B .  135 ?   10.822  49.558  37.921  0.00  0   B
+ATOM     3098    N   NE .  ARG   B .  135 ?    9.837  48.697  37.316 -3.28  0   B
+ATOM     3099    C   CZ .  ARG   B .  135 ?    9.680  48.564  36.008  0.00  0   B
+ATOM     3100    N  NH1 .  ARG   B .  135 ?   10.479  49.242  35.166  0.00  0   B
+ATOM     3102    N    N .  ASP   B .  136 ?   14.929  49.943  41.933  0.00  0   B
+ATOM     3103    C   CA .  ASP   B .  136 ?   16.383  49.878  41.974  0.00  0   B
+ATOM     3106    C   CB .  ASP   B .  136 ?   17.005  50.806  40.933  0.00  0   B
+ATOM     3107    C   CG .  ASP   B .  136 ?   18.465  50.434  40.626  0.00  0   B
+ATOM     3108    O  OD1 .  ASP   B .  136 ?   19.011  49.469  41.230 -2.14  0   B
+ATOM     3109    O  OD2 .  ASP   B .  136 ?   19.063  51.084  39.753 -0.40  0   B
+ATOM     3240    C   CG .  ASP   B .  154 ?   15.630  55.631  40.804  0.00  0   B
+ATOM     3241    O  OD1 .  ASP   B .  154 ?   16.754  55.332  40.331 -1.07  0   B
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+ATOM     3254    N    N .  GLY   B .  156 ?   19.098  56.710  38.688  0.00  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     3256    C    C .  GLY   B .  156 ?   20.360  55.778  36.866  0.00  0   B
+ATOM     3258    N    N .  LEU   B .  157 ?   20.869  54.873  37.697  0.00  0   B
+ATOM     3266    N    N .  SER   B .  158 ?   21.413  52.688  36.129  0.00  0   B
+ATOM     3267    C   CA .  SER   B .  158 ?   21.516  51.514  35.236  0.00  0   B
+ATOM     3270    C   CB .  SER   B .  158 ?   20.116  50.947  34.907  0.00  0   B
+ATOM     3271    O   OG .  SER   B .  158 ?   19.353  51.914  34.201 -4.02  0   B
+ATOM     3324    C  CD2 .  TYR   B .  166 ?   21.644  48.614  37.025  0.00  0   B
+ATOM     3326    C  CE2 .  TYR   B .  166 ?   21.152  49.314  38.053  0.00  0   B
+ATOM     3368    O    O .  LYS   B .  173 ?   18.932  47.542  34.352 -3.62  0   B
+ATOM     3375    C   CA .  PHE   B .  174 ?   19.360  45.109  35.564  0.00  0   B
+ATOM     3381    C  CD2 .  PHE   B .  174 ?   16.430  45.506  35.243  0.00  0   B
+ATOM     3383    C  CE2 .  PHE   B .  174 ?   15.221  45.900  34.664  0.00  0   B
+ATOM     3390    C   CG .  PRO   B .  175 ?   19.698  46.334  39.774  0.00  0   B
+ATOM     3391    C   CD .  PRO   B .  175 ?   19.172  45.854  38.445  0.00  0   B
+ATOM     3502    C  CD2 .  PHE   B .  189 ?   11.410  45.318  38.790  0.00  0   B
+ATOM     3504    C  CE2 .  PHE   B .  189 ?   12.691  45.021  38.263  0.00  0   B
+ATOM     3505    C   CZ .  PHE   B .  189 ?   12.791  44.477  36.970  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket12_vert.pqr b/tests/reference_output/123abc_out/pocket12_vert.pqr
new file mode 100644
index 00000000..4251c9d4
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket12_vert.pqr
@@ -0,0 +1,24 @@
+ATOM      1    O STP    12      15.798  53.375  36.448    0.00     4.45
+ATOM      2    C STP    12      13.890  48.091  37.059    0.00     3.51
+ATOM      3    O STP    12      15.723  50.129  36.349    0.00     4.58
+ATOM      4    O STP    12      16.096  50.102  36.606    0.00     4.44
+ATOM      5    O STP    12      15.901  52.536  36.959    0.00     4.46
+ATOM      6    O STP    12      16.813  53.016  37.079    0.00     3.99
+ATOM      7    O STP    12      18.001  53.059  37.147    0.00     3.44
+ATOM      8    C STP    12      14.176  48.608  36.866    0.00     3.64
+ATOM      9    O STP    12      12.896  52.943  37.474    0.00     3.99
+ATOM     10    O STP    12      16.135  49.273  36.737    0.00     4.06
+ATOM     11    O STP    12      17.906  49.419  37.009    0.00     3.41
+ATOM     12    O STP    12      16.145  50.097  36.607    0.00     4.40
+ATOM     13    O STP    12      17.037  48.850  37.404    0.00     3.82
+ATOM     14    O STP    12      16.872  48.623  37.320    0.00     3.77
+ATOM     15    O STP    12      17.737  48.872  37.372    0.00     3.51
+ATOM     16    O STP    12      15.994  50.263  36.624    0.00     4.46
+ATOM     17    O STP    12      15.478  50.742  36.523    0.00     4.67
+ATOM     18    O STP    12      15.879  52.513  36.955    0.00     4.47
+ATOM     19    O STP    12      14.645  52.046  38.693    0.00     3.48
+ATOM     20    O STP    12      15.903  52.532  37.000    0.00     4.43
+ATOM     21    O STP    12      16.777  49.342  37.774    0.00     3.49
+ATOM     22    O STP    12      17.097  48.804  37.592    0.00     3.71
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket13_atm.cif b/tests/reference_output/123abc_out/pocket13_atm.cif
new file mode 100644
index 00000000..b3007944
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket13_atm.cif
@@ -0,0 +1,74 @@
+data_pocket13_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    13:
+0  - Pocket Score                      : 0.0342
+1  - Drug Score                        : 0.3180
+2  - Number of alpha spheres           :    51
+3  - Mean alpha-sphere radius          : 3.7908
+4  - Mean alpha-sphere Solvent Acc.    : 0.4415
+5  - Mean B-factor of pocket residues  : 0.1092
+6  - Hydrophobicity Score              : 59.0769
+7  - Polarity Score                    :     0
+8  - Amino Acid based volume Score     : 3.6154
+9  - Pocket volume (Monte Carlo)       : 403.2792
+10  -Pocket volume (convex hull)       : 39.2787
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 37.1163
+13 - Number of apolar alpha sphere     :    43
+14 - Proportion of apolar alpha sphere : 0.8431
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7064    N    N .  VAL   D .  111 ?   48.340  24.744  22.841  0.00  0   D
+ATOM     7069    C  CG1 .  VAL   D .  111 ?   50.065  24.177  20.697  0.00  0   D
+ATOM     7068    C   CB .  VAL   D .  111 ?   49.531  23.019  21.320  0.00  0   D
+ATOM     7063    C   CB .  ALA   D .  110 ?   45.905  26.806  22.761  0.00  0   D
+ATOM     8096    C  CG1 .  VAL   D .  241 ?   40.339  21.749  29.386  0.00  0   D
+ATOM     7780    O    O .  LEU   D .  202 ?   42.550  24.062  33.744  0.00  0   D
+ATOM     7784    C  CD2 .  LEU   D .  202 ?   42.820  19.922  32.429  0.00  0   D
+ATOM     7814    C  CG2 .  ILE   D .  205 ?   46.612  24.182  31.921  0.00  0   D
+ATOM     7081    O    O .  LEU   D .  113 ?   47.597  21.725  29.219 -1.07  0   D
+ATOM     7086    N    N .  LEU   D .  114 ?   47.359  21.989  26.988  0.00  0   D
+ATOM     7087    C   CA .  LEU   D .  114 ?   46.823  20.670  26.737  0.00  0   D
+ATOM     7080    C    C .  LEU   D .  113 ?   47.767  22.386  28.183  0.00  0   D
+ATOM     7062    O    O .  ALA   D .  110 ?   47.080  24.204  24.629 -3.21  0   D
+ATOM     7093    C  CD2 .  LEU   D .  114 ?   45.275  20.097  23.190  0.00  0   D
+ATOM     8079    C   CG .  PRO   D .  238 ?   40.497  24.257  24.472  0.00  0   D
+ATOM     7061    C    C .  ALA   D .  110 ?   47.472  25.051  23.811  0.00  0   D
+ATOM     8080    C   CD .  PRO   D .  238 ?   40.408  25.135  25.676  0.00  0   D
+ATOM     8067    O    O .  GLY   D .  236 ?   40.728  28.470  25.473 -1.21  0   D
+ATOM     7060    C   CA .  ALA   D .  110 ?   46.959  26.484  23.905  0.00  0   D
+ATOM     7084    C  CD1 .  LEU   D .  113 ?   46.418  27.158  28.740  0.00  0   D
+ATOM     7817    C   CA .  ALA   D .  206 ?   43.249  27.236  31.702  0.00  0   D
+ATOM     7819    O    O .  ALA   D .  206 ?   43.166  29.530  31.087 -4.69  0   D
+ATOM     8069    C   CA .  CYS   D .  237 ?   39.173  27.291  27.413  0.00  0   D
+ATOM     7118    C   CB .  ALA   D .  117 ?   45.712  18.926  30.827  0.00  0   D
+ATOM     7820    C   CB .  ALA   D .  206 ?   41.725  26.810  31.590  0.00  0   D
+ATOM     8073    S   SG .  CYS   D .  237 ?   38.662  25.215  29.286  0.00  0   D
+ATOM     7816    N    N .  ALA   D .  206 ?   43.950  26.440  32.723  0.00  0   D
+ATOM     7065    C   CA .  VAL   D .  111 ?   48.863  23.360  22.717  0.00  0   D
+ATOM     7082    C   CB .  LEU   D .  113 ?   47.325  24.825  28.299  0.00  0   D
+ATOM     8097    C  CG2 .  VAL   D .  241 ?   40.590  21.066  26.854  0.00  0   D
+ATOM     7092    C  CD1 .  LEU   D .  114 ?   44.050  19.857  25.449  0.00  0   D
+ATOM     8308    C  CE1 .  PHE   D .  266 ?   42.431  17.800  28.875  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket13_env_atm.cif b/tests/reference_output/123abc_out/pocket13_env_atm.cif
new file mode 100644
index 00000000..c729b3a9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket13_env_atm.cif
@@ -0,0 +1,70 @@
+data_pocket13_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7059    N    N .  ALA   D .  110 ?   48.007  27.461  23.893 -1.09  0   D
+ATOM     7060    C   CA .  ALA   D .  110 ?   46.959  26.484  23.905  0.00  0   D
+ATOM     7061    C    C .  ALA   D .  110 ?   47.472  25.051  23.811  0.00  0   D
+ATOM     7062    O    O .  ALA   D .  110 ?   47.080  24.204  24.629 -3.21  0   D
+ATOM     7063    C   CB .  ALA   D .  110 ?   45.905  26.806  22.761  0.00  0   D
+ATOM     7064    N    N .  VAL   D .  111 ?   48.340  24.744  22.841  0.00  0   D
+ATOM     7065    C   CA .  VAL   D .  111 ?   48.863  23.360  22.717  0.00  0   D
+ATOM     7068    C   CB .  VAL   D .  111 ?   49.531  23.019  21.320  0.00  0   D
+ATOM     7069    C  CG1 .  VAL   D .  111 ?   50.065  24.177  20.697  0.00  0   D
+ATOM     7079    C   CA .  LEU   D .  113 ?   48.430  23.739  28.221  0.00  0   D
+ATOM     7080    C    C .  LEU   D .  113 ?   47.767  22.386  28.183  0.00  0   D
+ATOM     7081    O    O .  LEU   D .  113 ?   47.597  21.725  29.219 -1.07  0   D
+ATOM     7082    C   CB .  LEU   D .  113 ?   47.325  24.825  28.299  0.00  0   D
+ATOM     7083    C   CG .  LEU   D .  113 ?   47.664  26.335  28.429  0.00  0   D
+ATOM     7084    C  CD1 .  LEU   D .  113 ?   46.418  27.158  28.740  0.00  0   D
+ATOM     7086    N    N .  LEU   D .  114 ?   47.359  21.989  26.988  0.00  0   D
+ATOM     7087    C   CA .  LEU   D .  114 ?   46.823  20.670  26.737  0.00  0   D
+ATOM     7090    C   CB .  LEU   D .  114 ?   46.375  20.660  25.286  0.00  0   D
+ATOM     7091    C   CG .  LEU   D .  114 ?   45.386  19.662  24.699  0.00  0   D
+ATOM     7092    C  CD1 .  LEU   D .  114 ?   44.050  19.857  25.449  0.00  0   D
+ATOM     7093    C  CD2 .  LEU   D .  114 ?   45.275  20.097  23.190  0.00  0   D
+ATOM     7118    C   CB .  ALA   D .  117 ?   45.712  18.926  30.827  0.00  0   D
+ATOM     7778    C   CA .  LEU   D .  202 ?   42.652  21.867  34.762  0.00  0   D
+ATOM     7779    C    C .  LEU   D .  202 ?   42.175  23.314  34.680  0.00  0   D
+ATOM     7780    O    O .  LEU   D .  202 ?   42.550  24.062  33.744  0.00  0   D
+ATOM     7781    C   CB .  LEU   D .  202 ?   41.521  21.052  34.137  0.00  0   D
+ATOM     7784    C  CD2 .  LEU   D .  202 ?   42.820  19.922  32.429  0.00  0   D
+ATOM     7810    C    C .  ILE   D .  205 ?   45.268  26.571  32.956  0.00  0   D
+ATOM     7812    C   CB .  ILE   D .  205 ?   46.098  24.078  33.335  0.00  0   D
+ATOM     7814    C  CG2 .  ILE   D .  205 ?   46.612  24.182  31.921  0.00  0   D
+ATOM     7816    N    N .  ALA   D .  206 ?   43.950  26.440  32.723  0.00  0   D
+ATOM     7817    C   CA .  ALA   D .  206 ?   43.249  27.236  31.702  0.00  0   D
+ATOM     7818    C    C .  ALA   D .  206 ?   43.351  28.736  31.982  0.00  0   D
+ATOM     7819    O    O .  ALA   D .  206 ?   43.166  29.530  31.087 -4.69  0   D
+ATOM     7820    C   CB .  ALA   D .  206 ?   41.725  26.810  31.590  0.00  0   D
+ATOM     8066    C    C .  GLY   D .  236 ?   39.903  29.189  26.105  0.00  0   D
+ATOM     8067    O    O .  GLY   D .  236 ?   40.728  28.470  25.473 -1.21  0   D
+ATOM     8068    N    N .  CYS   D .  237 ?   39.113  28.714  27.084  0.00  0   D
+ATOM     8069    C   CA .  CYS   D .  237 ?   39.173  27.291  27.413  0.00  0   D
+ATOM     8072    C   CB .  CYS   D .  237 ?   38.727  27.002  28.857  0.00  0   D
+ATOM     8073    S   SG .  CYS   D .  237 ?   38.662  25.215  29.286  0.00  0   D
+ATOM     8074    N    N .  PRO   D .  238 ?   38.989  25.529  25.691  0.00  0   D
+ATOM     8079    C   CG .  PRO   D .  238 ?   40.497  24.257  24.472  0.00  0   D
+ATOM     8080    C   CD .  PRO   D .  238 ?   40.408  25.135  25.676  0.00  0   D
+ATOM     8095    C   CB .  VAL   D .  241 ?   39.605  21.580  27.947  0.00  0   D
+ATOM     8096    C  CG1 .  VAL   D .  241 ?   40.339  21.749  29.386  0.00  0   D
+ATOM     8097    C  CG2 .  VAL   D .  241 ?   40.590  21.066  26.854  0.00  0   D
+ATOM     8306    C  CD1 .  PHE   D .  266 ?   43.156  16.946  28.042  0.00  0   D
+ATOM     8308    C  CE1 .  PHE   D .  266 ?   42.431  17.800  28.875  0.00  0   D
+ATOM     8310    C   CZ .  PHE   D .  266 ?   42.081  17.395  30.126  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket13_vert.pqr b/tests/reference_output/123abc_out/pocket13_vert.pqr
new file mode 100644
index 00000000..618919a1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket13_vert.pqr
@@ -0,0 +1,53 @@
+ATOM      1    C STP    13      46.059  24.382  19.261    0.00     4.26
+ATOM      2    C STP    13      43.573  22.870  30.504    0.00     3.60
+ATOM      3    C STP    13      43.984  22.433  29.906    0.00     3.75
+ATOM      4    O STP    13      43.952  22.288  28.531    0.00     3.75
+ATOM      5    O STP    13      43.955  22.851  28.597    0.00     3.86
+ATOM      6    C STP    13      43.827  23.601  22.719    0.00     3.82
+ATOM      7    C STP    13      45.118  23.290  19.762    0.00     4.69
+ATOM      8    C STP    13      45.149  23.388  21.337    0.00     3.78
+ATOM      9    C STP    13      44.874  23.447  21.846    0.00     3.63
+ATOM     10    C STP    13      43.793  26.502  25.724    0.00     3.65
+ATOM     11    C STP    13      43.786  25.191  24.960    0.00     3.45
+ATOM     12    C STP    13      43.895  25.524  25.355    0.00     3.52
+ATOM     13    O STP    13      42.903  27.502  28.148    0.00     3.58
+ATOM     14    C STP    13      43.879  26.514  26.051    0.00     3.75
+ATOM     15    C STP    13      44.061  25.792  26.172    0.00     3.74
+ATOM     16    C STP    13      42.795  26.738  28.029    0.00     3.72
+ATOM     17    C STP    13      43.975  21.875  29.579    0.00     3.64
+ATOM     18    C STP    13      43.957  21.481  28.872    0.00     3.66
+ATOM     19    C STP    13      42.130  24.737  28.746    0.00     3.54
+ATOM     20    C STP    13      43.487  23.966  29.665    0.00     3.86
+ATOM     21    C STP    13      43.458  23.963  30.068    0.00     3.66
+ATOM     22    C STP    13      43.369  23.803  30.112    0.00     3.73
+ATOM     23    O STP    13      43.391  23.850  30.163    0.00     3.68
+ATOM     24    O STP    13      42.594  27.525  28.277    0.00     3.50
+ATOM     25    O STP    13      42.505  27.578  28.306    0.00     3.46
+ATOM     26    C STP    13      42.795  26.735  28.032    0.00     3.72
+ATOM     27    C STP    13      42.802  26.839  28.057    0.00     3.69
+ATOM     28    C STP    13      42.795  26.746  28.033    0.00     3.71
+ATOM     29    C STP    13      45.471  23.095  20.260    0.00     4.20
+ATOM     30    O STP    13      43.876  23.748  26.816    0.00     3.91
+ATOM     31    C STP    13      44.046  25.266  26.548    0.00     3.74
+ATOM     32    C STP    13      43.944  22.937  28.572    0.00     3.88
+ATOM     33    C STP    13      43.723  23.220  27.954    0.00     3.96
+ATOM     34    C STP    13      43.497  23.681  27.807    0.00     4.03
+ATOM     35    C STP    13      43.694  23.535  27.272    0.00     3.99
+ATOM     36    C STP    13      43.249  24.512  28.561    0.00     4.10
+ATOM     37    C STP    13      43.261  24.584  28.537    0.00     4.08
+ATOM     38    C STP    13      43.457  24.225  29.088    0.00     3.99
+ATOM     39    C STP    13      43.380  24.593  28.735    0.00     3.98
+ATOM     40    C STP    13      43.972  23.122  29.275    0.00     3.89
+ATOM     41    C STP    13      43.957  22.936  28.651    0.00     3.88
+ATOM     42    C STP    13      43.579  24.045  29.361    0.00     3.97
+ATOM     43    C STP    13      43.373  23.252  26.343    0.00     3.58
+ATOM     44    C STP    13      43.788  23.106  24.178    0.00     3.50
+ATOM     45    C STP    13      43.744  23.515  26.179    0.00     3.74
+ATOM     46    C STP    13      43.710  23.456  26.998    0.00     3.93
+ATOM     47    O STP    13      43.820  23.548  26.634    0.00     3.88
+ATOM     48    C STP    13      43.834  22.399  28.195    0.00     3.75
+ATOM     49    C STP    13      43.828  22.419  28.181    0.00     3.75
+ATOM     50    C STP    13      43.887  21.298  28.775    0.00     3.63
+ATOM     51    C STP    13      43.778  21.088  28.773    0.00     3.55
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket14_atm.cif b/tests/reference_output/123abc_out/pocket14_atm.cif
new file mode 100644
index 00000000..61c2d0ec
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket14_atm.cif
@@ -0,0 +1,55 @@
+data_pocket14_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    14:
+0  - Pocket Score                      : 0.0287
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    20
+3  - Mean alpha-sphere radius          : 3.7199
+4  - Mean alpha-sphere Solvent Acc.    : 0.5390
+5  - Mean B-factor of pocket residues  : 0.2120
+6  - Hydrophobicity Score              : -27.2500
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 3.5000
+9  - Pocket volume (Monte Carlo)       : 155.2399
+10  -Pocket volume (convex hull)       : 1.4197
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     0
+14 - Proportion of apolar alpha sphere : 0.0000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     3240    C   CG .  ASP   B .  154 ?   15.630  55.631  40.804  0.00  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     3241    O  OD1 .  ASP   B .  154 ?   16.754  55.332  40.331 -1.07  0   B
+ATOM     2491    O  OE1 .  GLU   B .   59 ?   14.831  61.607  36.581  0.00  0   B
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     3254    N    N .  GLY   B .  156 ?   19.098  56.710  38.688  0.00  0   B
+ATOM     2489    C   CG .  GLU   B .   59 ?   12.912  61.584  38.000  0.00  0   B
+ATOM     2490    C   CD .  GLU   B .   59 ?   14.404  61.663  37.759  0.00  0   B
+ATOM     3239    C   CB .  ASP   B .  154 ?   15.520  56.620  41.941  0.00  0   B
+ATOM     2488    C   CB .  GLU   B .   59 ?   12.087  61.638  36.697  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket14_env_atm.cif b/tests/reference_output/123abc_out/pocket14_env_atm.cif
new file mode 100644
index 00000000..88427e08
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket14_env_atm.cif
@@ -0,0 +1,38 @@
+data_pocket14_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2454    O    O .  GLU   B .   55 ?   11.608  61.345  33.284 -1.88  0   B
+ATOM     2485    C   CA .  GLU   B .   59 ?   10.598  61.833  36.936  0.00  0   B
+ATOM     2488    C   CB .  GLU   B .   59 ?   12.087  61.638  36.697  0.00  0   B
+ATOM     2489    C   CG .  GLU   B .   59 ?   12.912  61.584  38.000  0.00  0   B
+ATOM     2490    C   CD .  GLU   B .   59 ?   14.404  61.663  37.759  0.00  0   B
+ATOM     2491    O  OE1 .  GLU   B .   59 ?   14.831  61.607  36.581  0.00  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     3237    C    C .  ASP   B .  154 ?   17.708  57.721  41.604  0.00  0   B
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     3239    C   CB .  ASP   B .  154 ?   15.520  56.620  41.941  0.00  0   B
+ATOM     3240    C   CG .  ASP   B .  154 ?   15.630  55.631  40.804  0.00  0   B
+ATOM     3241    O  OD1 .  ASP   B .  154 ?   16.754  55.332  40.331 -1.07  0   B
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+ATOM     3245    C    C .  PHE   B .  155 ?   19.859  57.712  39.087  0.00  0   B
+ATOM     3246    O    O .  PHE   B .  155 ?   20.558  58.316  38.318 -3.21  0   B
+ATOM     3254    N    N .  GLY   B .  156 ?   19.098  56.710  38.688  0.00  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket14_vert.pqr b/tests/reference_output/123abc_out/pocket14_vert.pqr
new file mode 100644
index 00000000..a17cf859
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket14_vert.pqr
@@ -0,0 +1,22 @@
+ATOM      1    O STP    14      15.638  57.796  37.788    0.00     3.71
+ATOM      2    O STP    14      15.454  57.900  37.633    0.00     3.90
+ATOM      3    O STP    14      15.381  57.358  37.454    0.00     3.78
+ATOM      4    O STP    14      15.235  57.694  37.383    0.00     4.01
+ATOM      5    O STP    14      16.323  58.738  37.710    0.00     3.43
+ATOM      6    O STP    14      15.737  57.770  37.853    0.00     3.62
+ATOM      7    O STP    14      16.292  58.564  37.614    0.00     3.53
+ATOM      8    O STP    14      16.315  58.581  37.608    0.00     3.52
+ATOM      9    O STP    14      16.316  58.585  37.615    0.00     3.52
+ATOM     10    O STP    14      13.739  57.551  37.046    0.00     4.23
+ATOM     11    O STP    14      14.038  58.408  39.176    0.00     3.57
+ATOM     12    O STP    14      15.123  57.787  37.536    0.00     3.95
+ATOM     13    O STP    14      14.177  58.373  39.077    0.00     3.55
+ATOM     14    O STP    14      15.440  57.907  37.645    0.00     3.90
+ATOM     15    O STP    14      15.908  58.512  37.786    0.00     3.49
+ATOM     16    O STP    14      14.441  58.331  38.888    0.00     3.52
+ATOM     17    O STP    14      14.088  58.418  39.234    0.00     3.55
+ATOM     18    O STP    14      14.004  58.433  39.269    0.00     3.57
+ATOM     19    O STP    14      14.203  58.428  39.237    0.00     3.51
+ATOM     20    O STP    14      13.408  57.299  36.594    0.00     4.54
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket15_atm.cif b/tests/reference_output/123abc_out/pocket15_atm.cif
new file mode 100644
index 00000000..b73caec9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket15_atm.cif
@@ -0,0 +1,67 @@
+data_pocket15_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    15:
+0  - Pocket Score                      : 0.0219
+1  - Drug Score                        : 0.0431
+2  - Number of alpha spheres           :    39
+3  - Mean alpha-sphere radius          : 3.7453
+4  - Mean alpha-sphere Solvent Acc.    : 0.4087
+5  - Mean B-factor of pocket residues  : 0.1166
+6  - Hydrophobicity Score              : 57.6667
+7  - Polarity Score                    :     0
+8  - Amino Acid based volume Score     : 3.5833
+9  - Pocket volume (Monte Carlo)       : 221.5000
+10  -Pocket volume (convex hull)       : 14.5929
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 33.0000
+13 - Number of apolar alpha sphere     :    34
+14 - Proportion of apolar alpha sphere : 0.8718
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3639    C   CA .  ALA   B .  206 ?   25.485  44.511  57.685  0.00  0   B
+ATOM     2914    C  CD1 .  LEU   B .  113 ?   26.128  47.415  60.882  0.00  0   B
+ATOM     3642    C   CB .  ALA   B .  206 ?   24.633  43.235  57.872  0.00  0   B
+ATOM     3641    O    O .  ALA   B .  206 ?   27.664  43.745  58.449 -4.29  0   B
+ATOM     2922    C  CD1 .  LEU   B .  114 ?   18.369  46.670  63.743  0.00  0   B
+ATOM     3902    C   CD .  PRO   B .  238 ?   22.462  42.067  63.671  0.00  0   B
+ATOM     2892    O    O .  ALA   B .  110 ?   23.079  48.277  64.744 -3.21  0   B
+ATOM     3901    C   CG .  PRO   B .  238 ?   21.818  42.336  65.023  0.00  0   B
+ATOM     3919    C  CG2 .  VAL   B .  241 ?   18.754  43.171  62.407  0.00  0   B
+ATOM     2890    C   CA .  ALA   B .  110 ?   25.351  47.954  65.540  0.00  0   B
+ATOM     3918    C  CG1 .  VAL   B .  241 ?   19.352  42.826  59.944  0.00  0   B
+ATOM     3895    S   SG .  CYS   B .  237 ?   22.468  40.332  60.148  0.00  0   B
+ATOM     2893    C   CB .  ALA   B .  110 ?   25.301  47.008  66.740  0.00  0   B
+ATOM     2916    N    N .  LEU   B .  114 ?   21.229  49.545  62.399 -2.19  0   B
+ATOM     3889    O    O .  GLY   B .  236 ?   25.751  41.531  64.057  0.00  0   B
+ATOM     2912    C   CB .  LEU   B .  113 ?   24.074  48.764  61.348  0.00  0   B
+ATOM     2917    C   CA .  LEU   B .  114 ?   19.825  49.298  62.629  0.00  0   B
+ATOM     4130    C  CE1 .  PHE   B .  266 ?   16.326  46.124  60.459  0.00  0   B
+ATOM     2948    C   CB .  ALA   B .  117 ?   17.953  48.663  58.385  0.00  0   B
+ATOM     2910    C    C .  LEU   B .  113 ?   21.785  49.807  61.241  0.00  0   B
+ATOM     3891    C   CA .  CYS   B .  237 ?   24.487  40.444  62.093  0.00  0   B
+ATOM     2911    O    O .  LEU   B .  113 ?   21.152  49.905  60.239  0.00  0   B
+ATOM     3636    C  CG2 .  ILE   B .  205 ?   23.388  48.453  57.534  0.00  0   B
+ATOM     3602    O    O .  LEU   B .  202 ?   22.353  44.476  55.620 -1.07  0   B
+ATOM     3606    C  CD2 .  LEU   B .  202 ?   18.004  45.680  56.609  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket15_env_atm.cif b/tests/reference_output/123abc_out/pocket15_env_atm.cif
new file mode 100644
index 00000000..6a9d52d9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket15_env_atm.cif
@@ -0,0 +1,67 @@
+data_pocket15_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2889    N    N .  ALA   B .  110 ?   26.627  48.705  65.568 -4.79  0   B
+ATOM     2890    C   CA .  ALA   B .  110 ?   25.351  47.954  65.540  0.00  0   B
+ATOM     2891    C    C .  ALA   B .  110 ?   24.009  48.706  65.482  0.00  0   B
+ATOM     2892    O    O .  ALA   B .  110 ?   23.079  48.277  64.744 -3.21  0   B
+ATOM     2893    C   CB .  ALA   B .  110 ?   25.301  47.008  66.740  0.00  0   B
+ATOM     2909    C   CA .  LEU   B .  113 ?   23.279  50.062  61.281  0.00  0   B
+ATOM     2910    C    C .  LEU   B .  113 ?   21.785  49.807  61.241  0.00  0   B
+ATOM     2911    O    O .  LEU   B .  113 ?   21.152  49.905  60.239  0.00  0   B
+ATOM     2912    C   CB .  LEU   B .  113 ?   24.074  48.764  61.348  0.00  0   B
+ATOM     2913    C   CG .  LEU   B .  113 ?   25.603  48.823  61.065  0.00  0   B
+ATOM     2914    C  CD1 .  LEU   B .  113 ?   26.128  47.415  60.882  0.00  0   B
+ATOM     2916    N    N .  LEU   B .  114 ?   21.229  49.545  62.399 -2.19  0   B
+ATOM     2917    C   CA .  LEU   B .  114 ?   19.825  49.298  62.629  0.00  0   B
+ATOM     2920    C   CB .  LEU   B .  114 ?   19.727  48.806  64.061  0.00  0   B
+ATOM     2921    C   CG .  LEU   B .  114 ?   18.632  47.903  64.623  0.00  0   B
+ATOM     2922    C  CD1 .  LEU   B .  114 ?   18.369  46.670  63.743  0.00  0   B
+ATOM     2923    C  CD2 .  LEU   B .  114 ?   19.208  47.511  65.968  0.00  0   B
+ATOM     2948    C   CB .  ALA   B .  117 ?   17.953  48.663  58.385  0.00  0   B
+ATOM     3600    C   CA .  LEU   B .  202 ?   20.271  44.948  54.579  0.00  0   B
+ATOM     3601    C    C .  LEU   B .  202 ?   21.600  44.222  54.708  0.00  0   B
+ATOM     3602    O    O .  LEU   B .  202 ?   22.353  44.476  55.620 -1.07  0   B
+ATOM     3603    C   CB .  LEU   B .  202 ?   19.212  44.020  55.190  0.00  0   B
+ATOM     3604    C   CG .  LEU   B .  202 ?   17.876  44.597  55.580  0.00  0   B
+ATOM     3606    C  CD2 .  LEU   B .  202 ?   18.004  45.680  56.609  0.00  0   B
+ATOM     3632    C    C .  ILE   B .  205 ?   25.327  46.616  56.447  0.00  0   B
+ATOM     3634    C   CB .  ILE   B .  205 ?   23.228  47.890  56.077  0.00  0   B
+ATOM     3636    C  CG2 .  ILE   B .  205 ?   23.388  48.453  57.534  0.00  0   B
+ATOM     3638    N    N .  ALA   B .  206 ?   24.907  45.366  56.637  0.00  0   B
+ATOM     3639    C   CA .  ALA   B .  206 ?   25.485  44.511  57.685  0.00  0   B
+ATOM     3640    C    C .  ALA   B .  206 ?   26.979  44.157  57.488  0.00  0   B
+ATOM     3641    O    O .  ALA   B .  206 ?   27.664  43.745  58.449 -4.29  0   B
+ATOM     3642    C   CB .  ALA   B .  206 ?   24.633  43.235  57.872  0.00  0   B
+ATOM     3888    C    C .  GLY   B .  236 ?   26.369  40.695  63.407  0.00  0   B
+ATOM     3889    O    O .  GLY   B .  236 ?   25.751  41.531  64.057  0.00  0   B
+ATOM     3890    N    N .  CYS   B .  237 ?   25.765  39.993  62.462  0.00  0   B
+ATOM     3891    C   CA .  CYS   B .  237 ?   24.487  40.444  62.093  0.00  0   B
+ATOM     3894    C   CB .  CYS   B .  237 ?   24.207  40.164  60.619  0.00  0   B
+ATOM     3895    S   SG .  CYS   B .  237 ?   22.468  40.332  60.148  0.00  0   B
+ATOM     3896    N    N .  PRO   B .  238 ?   22.623  40.597  63.684  0.00  0   B
+ATOM     3901    C   CG .  PRO   B .  238 ?   21.818  42.336  65.023  0.00  0   B
+ATOM     3902    C   CD .  PRO   B .  238 ?   22.462  42.067  63.671  0.00  0   B
+ATOM     3917    C   CB .  VAL   B .  241 ?   19.067  42.132  61.337  0.00  0   B
+ATOM     3918    C  CG1 .  VAL   B .  241 ?   19.352  42.826  59.944  0.00  0   B
+ATOM     3919    C  CG2 .  VAL   B .  241 ?   18.754  43.171  62.407  0.00  0   B
+ATOM     4128    C  CD1 .  PHE   B .  266 ?   15.519  46.953  61.239  0.00  0   B
+ATOM     4130    C  CE1 .  PHE   B .  266 ?   16.326  46.124  60.459  0.00  0   B
+ATOM     4132    C   CZ .  PHE   B .  266 ?   15.850  45.610  59.310  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket15_vert.pqr b/tests/reference_output/123abc_out/pocket15_vert.pqr
new file mode 100644
index 00000000..02531e57
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket15_vert.pqr
@@ -0,0 +1,41 @@
+ATOM      1    C STP    15      25.498  44.063  61.072    0.00     3.42
+ATOM      2    C STP    15      21.594  45.420  63.446    0.00     3.47
+ATOM      3    C STP    15      21.796  45.620  62.175    0.00     3.91
+ATOM      4    C STP    15      24.445  45.165  63.287    0.00     3.70
+ATOM      5    C STP    15      22.618  43.763  60.648    0.00     3.47
+ATOM      6    C STP    15      24.119  45.045  64.169    0.00     3.44
+ATOM      7    C STP    15      21.189  45.892  61.289    0.00     3.82
+ATOM      8    O STP    15      25.479  43.886  61.327    0.00     3.62
+ATOM      9    C STP    15      24.693  45.025  63.344    0.00     3.72
+ATOM     10    C STP    15      24.584  44.857  64.041    0.00     3.53
+ATOM     11    C STP    15      23.191  45.482  60.247    0.00     3.57
+ATOM     12    C STP    15      23.648  45.360  62.614    0.00     3.66
+ATOM     13    C STP    15      22.621  45.013  60.900    0.00     4.05
+ATOM     14    C STP    15      23.032  44.964  61.045    0.00     3.95
+ATOM     15    C STP    15      21.946  45.398  61.542    0.00     3.99
+ATOM     16    C STP    15      21.541  45.755  61.393    0.00     3.93
+ATOM     17    C STP    15      21.818  45.628  62.116    0.00     3.94
+ATOM     18    C STP    15      21.801  45.644  62.113    0.00     3.94
+ATOM     19    C STP    15      21.750  45.675  62.018    0.00     3.92
+ATOM     20    O STP    15      21.788  45.682  62.115    0.00     3.91
+ATOM     21    C STP    15      20.869  46.082  61.014    0.00     3.75
+ATOM     22    C STP    15      19.950  46.367  60.487    0.00     3.63
+ATOM     23    C STP    15      19.968  46.395  60.418    0.00     3.65
+ATOM     24    C STP    15      21.427  45.953  60.939    0.00     3.88
+ATOM     25    O STP    15      25.507  43.765  61.288    0.00     3.57
+ATOM     26    C STP    15      24.640  44.083  61.469    0.00     3.70
+ATOM     27    C STP    15      25.193  43.940  61.393    0.00     3.63
+ATOM     28    C STP    15      24.744  44.082  61.604    0.00     3.68
+ATOM     29    C STP    15      21.494  46.039  60.350    0.00     3.88
+ATOM     30    C STP    15      20.052  46.404  60.380    0.00     3.67
+ATOM     31    O STP    15      20.804  46.198  60.745    0.00     3.76
+ATOM     32    O STP    15      20.903  46.173  60.737    0.00     3.77
+ATOM     33    C STP    15      22.790  45.692  59.848    0.00     3.65
+ATOM     34    C STP    15      21.608  46.023  60.034    0.00     3.91
+ATOM     35    C STP    15      21.924  45.444  59.210    0.00     3.74
+ATOM     36    C STP    15      22.210  45.561  59.963    0.00     3.96
+ATOM     37    C STP    15      21.006  45.904  58.749    0.00     3.69
+ATOM     38    C STP    15      20.765  46.243  59.136    0.00     3.79
+ATOM     39    C STP    15      20.779  46.268  59.216    0.00     3.80
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket16_atm.cif b/tests/reference_output/123abc_out/pocket16_atm.cif
new file mode 100644
index 00000000..f5f04dbd
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket16_atm.cif
@@ -0,0 +1,63 @@
+data_pocket16_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    16:
+0  - Pocket Score                      : 0.0116
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    28
+3  - Mean alpha-sphere radius          : 3.7712
+4  - Mean alpha-sphere Solvent Acc.    : 0.4275
+5  - Mean B-factor of pocket residues  : 0.1225
+6  - Hydrophobicity Score              : 11.6923
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.5385
+9  - Pocket volume (Monte Carlo)       : 380.3267
+10  -Pocket volume (convex hull)       : 34.1542
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 6.5000
+13 - Number of apolar alpha sphere     :     8
+14 - Proportion of apolar alpha sphere : 0.2857
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7853    C   CA .  SER   D .  211 ?   42.974  31.063  42.423  0.00  0   D
+ATOM     7600    C  CH2 .  TRP   D .  178 ?   43.960  26.363  45.206  0.00  0   D
+ATOM     7847    O    O .  MET   D .  210 ?   44.036  29.741  40.141 -1.07  0   D
+ATOM     7857    O   OG .  SER   D .  211 ?   44.316  32.109  43.942  0.00  0   D
+ATOM     7598    C  CZ2 .  TRP   D .  178 ?   44.202  25.607  44.069  0.00  0   D
+ATOM     7864    C   CD .  PRO   D .  212 ?   41.974  28.366  43.102  0.00  0   D
+ATOM     7302    C   CB .  ARG   D .  140 ?   50.864  24.591  44.728  0.00  0   D
+ATOM     6415    N  NE2 .  GLN   D .   25 ?   56.420  27.531  45.718 -0.42  0   D
+ATOM     6936    N  ND2 .  ASN   D .   95 ?   54.321  26.577  41.672  0.00  0   D
+ATOM     6952    C  CD2 .  LEU   D .   97 ?   49.815  28.277  43.031  0.00  0   D
+ATOM     7493    O  OG1 .  THR   D .  165 ?   46.860  28.337  49.111 -0.95  0   D
+ATOM     7307    N  NH1 .  ARG   D .  140 ?   46.275  24.168  46.062  0.00  0   D
+ATOM     7304    C   CD .  ARG   D .  140 ?   49.165  24.333  46.741  0.00  0   D
+ATOM     7468    C   CE .  MET   D .  161 ?   51.743  26.507  49.224  0.00  0   D
+ATOM     6959    O  OD1 .  ASP   D .   98 ?   54.141  30.867  42.252 -4.02  0   D
+ATOM     7806    O  OE1 .  GLU   D .  204 ?   46.278  25.826  41.102 -2.14  0   D
+ATOM     6960    O  OD2 .  ASP   D .   98 ?   55.820  29.536  42.600 -2.55  0   D
+ATOM     6991    N  NH2 .  ARG   D .  101 ?   47.806  31.880  42.344 -2.61  0   D
+ATOM     6951    C  CD1 .  LEU   D .   97 ?   48.963  28.362  40.622  0.00  0   D
+ATOM     6990    N  NH1 .  ARG   D .  101 ?   49.983  32.573  42.931 -3.70  0   D
+ATOM     7467    S   SD .  MET   D .  161 ?   50.163  27.152  49.858  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket16_env_atm.cif b/tests/reference_output/123abc_out/pocket16_env_atm.cif
new file mode 100644
index 00000000..59a3be3e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket16_env_atm.cif
@@ -0,0 +1,65 @@
+data_pocket16_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6412    C   CG .  GLN   D .   25 ?   57.187  27.871  48.035  0.00  0   D
+ATOM     6413    C   CD .  GLN   D .   25 ?   57.407  27.989  46.515  0.00  0   D
+ATOM     6415    N  NE2 .  GLN   D .   25 ?   56.420  27.531  45.718 -0.42  0   D
+ATOM     6934    C   CG .  ASN   D .   95 ?   55.423  26.157  42.216  0.00  0   D
+ATOM     6935    O  OD1 .  ASN   D .   95 ?   56.159  26.889  42.866 -2.14  0   D
+ATOM     6936    N  ND2 .  ASN   D .   95 ?   54.321  26.577  41.672  0.00  0   D
+ATOM     6949    C   CB .  LEU   D .   97 ?   51.235  27.362  41.089  0.00  0   D
+ATOM     6950    C   CG .  LEU   D .   97 ?   50.200  28.423  41.537  0.00  0   D
+ATOM     6951    C  CD1 .  LEU   D .   97 ?   48.963  28.362  40.622  0.00  0   D
+ATOM     6952    C  CD2 .  LEU   D .   97 ?   49.815  28.277  43.031  0.00  0   D
+ATOM     6958    C   CG .  ASP   D .   98 ?   55.143  30.209  41.861  0.00  0   D
+ATOM     6959    O  OD1 .  ASP   D .   98 ?   54.141  30.867  42.252 -4.02  0   D
+ATOM     6960    O  OD2 .  ASP   D .   98 ?   55.820  29.536  42.600 -2.55  0   D
+ATOM     6989    C   CZ .  ARG   D .  101 ?   49.039  32.250  41.984  0.00  0   D
+ATOM     6990    N  NH1 .  ARG   D .  101 ?   49.983  32.573  42.931 -3.70  0   D
+ATOM     6991    N  NH2 .  ARG   D .  101 ?   47.806  31.880  42.344 -2.61  0   D
+ATOM     7299    C   CA .  ARG   D .  140 ?   51.455  23.903  43.460  0.00  0   D
+ATOM     7302    C   CB .  ARG   D .  140 ?   50.864  24.591  44.728  0.00  0   D
+ATOM     7303    C   CG .  ARG   D .  140 ?   49.872  23.765  45.486  0.00  0   D
+ATOM     7304    C   CD .  ARG   D .  140 ?   49.165  24.333  46.741  0.00  0   D
+ATOM     7305    N   NE .  ARG   D .  140 ?   48.155  23.363  47.248  0.00  0   D
+ATOM     7306    C   CZ .  ARG   D .  140 ?   46.851  23.301  46.920  0.00  0   D
+ATOM     7307    N  NH1 .  ARG   D .  140 ?   46.275  24.168  46.062  0.00  0   D
+ATOM     7466    C   CG .  MET   D .  161 ?   50.568  27.737  51.524  0.00  0   D
+ATOM     7467    S   SD .  MET   D .  161 ?   50.163  27.152  49.858  0.00  0   D
+ATOM     7468    C   CE .  MET   D .  161 ?   51.743  26.507  49.224  0.00  0   D
+ATOM     7486    O  OD1 .  ASP   D .  164 ?   44.010  31.506  50.068  0.00  0   D
+ATOM     7492    C   CB .  THR   D .  165 ?   46.378  27.253  49.907  0.00  0   D
+ATOM     7493    O  OG1 .  THR   D .  165 ?   46.860  28.337  49.111 -0.95  0   D
+ATOM     7494    C  CG2 .  THR   D .  165 ?   46.295  26.043  49.013  0.00  0   D
+ATOM     7598    C  CZ2 .  TRP   D .  178 ?   44.202  25.607  44.069  0.00  0   D
+ATOM     7599    C  CZ3 .  TRP   D .  178 ?   43.261  25.813  46.311  0.00  0   D
+ATOM     7600    C  CH2 .  TRP   D .  178 ?   43.960  26.363  45.206  0.00  0   D
+ATOM     7805    C   CD .  GLU   D .  204 ?   45.509  25.019  40.553  0.00  0   D
+ATOM     7806    O  OE1 .  GLU   D .  204 ?   46.278  25.826  41.102 -2.14  0   D
+ATOM     7843    O    O .  GLY   D .  209 ?   46.861  31.370  39.639 -1.07  0   D
+ATOM     7846    C    C .  MET   D .  210 ?   43.952  30.964  40.187  0.00  0   D
+ATOM     7847    O    O .  MET   D .  210 ?   44.036  29.741  40.141 -1.07  0   D
+ATOM     7852    N    N .  SER   D .  211 ?   43.574  31.652  41.258 -1.51  0   D
+ATOM     7853    C   CA .  SER   D .  211 ?   42.974  31.063  42.423  0.00  0   D
+ATOM     7854    C    C .  SER   D .  211 ?   41.591  30.664  42.075  0.00  0   D
+ATOM     7856    C   CB .  SER   D .  211 ?   42.985  32.055  43.579  0.00  0   D
+ATOM     7857    O   OG .  SER   D .  211 ?   44.316  32.109  43.942  0.00  0   D
+ATOM     7858    N    N .  PRO   D .  212 ?   41.244  29.428  42.388  0.00  0   D
+ATOM     7864    C   CD .  PRO   D .  212 ?   41.974  28.366  43.102  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket16_vert.pqr b/tests/reference_output/123abc_out/pocket16_vert.pqr
new file mode 100644
index 00000000..0f1ff5e3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket16_vert.pqr
@@ -0,0 +1,30 @@
+ATOM      1    O STP    16      45.737  28.840  43.225    0.00     3.64
+ATOM      2    C STP    16      45.399  28.690  43.120    0.00     3.44
+ATOM      3    C STP    16      45.409  28.722  43.141    0.00     3.45
+ATOM      4    O STP    16      52.890  27.607  44.851    0.00     3.64
+ATOM      5    O STP    16      46.687  29.229  45.260    0.00     3.96
+ATOM      6    O STP    16      47.688  27.428  45.764    0.00     3.57
+ATOM      7    O STP    16      47.345  27.600  45.596    0.00     3.62
+ATOM      8    O STP    16      52.565  29.668  46.222    0.00     4.44
+ATOM      9    C STP    16      52.572  27.916  45.719    0.00     3.87
+ATOM     10    C STP    16      50.256  27.540  46.333    0.00     3.41
+ATOM     11    C STP    16      46.342  28.344  43.550    0.00     3.51
+ATOM     12    O STP    16      45.740  28.740  43.159    0.00     3.61
+ATOM     13    O STP    16      45.872  28.831  43.221    0.00     3.70
+ATOM     14    O STP    16      53.073  28.298  44.594    0.00     3.61
+ATOM     15    O STP    16      53.061  28.327  44.518    0.00     3.57
+ATOM     16    O STP    16      53.063  28.360  44.636    0.00     3.62
+ATOM     17    O STP    16      45.887  28.838  43.215    0.00     3.70
+ATOM     18    O STP    16      46.398  28.774  42.900    0.00     3.46
+ATOM     19    O STP    16      46.389  29.033  44.284    0.00     3.73
+ATOM     20    O STP    16      46.157  28.734  43.395    0.00     3.70
+ATOM     21    O STP    16      45.895  28.832  43.234    0.00     3.71
+ATOM     22    O STP    16      46.919  29.535  45.370    0.00     3.93
+ATOM     23    O STP    16      48.488  30.553  46.122    0.00     4.06
+ATOM     24    O STP    16      47.776  32.161  46.864    0.00     4.53
+ATOM     25    O STP    16      50.088  30.509  46.900    0.00     4.47
+ATOM     26    C STP    16      51.345  30.458  46.827    0.00     4.64
+ATOM     27    C STP    16      49.231  27.875  46.510    0.00     3.55
+ATOM     28    C STP    16      50.049  27.669  46.434    0.00     3.46
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket17_atm.cif b/tests/reference_output/123abc_out/pocket17_atm.cif
new file mode 100644
index 00000000..68b4c1a7
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket17_atm.cif
@@ -0,0 +1,57 @@
+data_pocket17_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    17:
+0  - Pocket Score                      : 0.0075
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    19
+3  - Mean alpha-sphere radius          : 3.5999
+4  - Mean alpha-sphere Solvent Acc.    : 0.4164
+5  - Mean B-factor of pocket residues  : 0.1872
+6  - Hydrophobicity Score              : 12.0000
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.0000
+9  - Pocket volume (Monte Carlo)       : 154.0510
+10  -Pocket volume (convex hull)       : 5.2942
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     1
+14 - Proportion of apolar alpha sphere : 0.0526
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3171    O    O .  GLY   B .  145 ?   24.279  62.076  57.870  0.00  0   B
+ATOM     2751    C  CE1 .  TYR   B .   93 ?   27.916  64.065  57.675  0.00  0   B
+ATOM     3181    N    N .  ASN   B .  147 ?   24.353  63.017  61.460 -3.03  0   B
+ATOM     3189    N    N .  HIS   B .  148 ?   23.808  60.293  60.791  0.00  0   B
+ATOM     2872    O  OE1 .  GLU   B .  107 ?   31.484  58.761  62.681 -0.95  0   B
+ATOM     2752    C  CE2 .  TYR   B .   93 ?   30.166  63.254  57.309  0.00  0   B
+ATOM     2873    O  OE2 .  GLU   B .  107 ?   29.348  59.201  62.656 -7.90  0   B
+ATOM     2754    O   OH .  TYR   B .   93 ?   29.703  64.823  59.044  0.00  0   B
+ATOM     2753    C   CZ .  TYR   B .   93 ?   29.259  64.044  58.017  0.00  0   B
+ATOM     2837    N    N .  ASN   B .  104 ?   33.994  55.404  60.098 -1.09  0   B
+ATOM     2835    C   CB .  CYS   B .  103 ?   31.652  54.686  58.227  0.00  0   B
+ATOM     2832    C   CA .  CYS   B .  103 ?   33.088  55.081  57.860  0.00  0   B
+ATOM     3198    N  NE2 .  HIS   B .  148 ?   27.061  57.958  62.310  0.00  0   B
+ATOM     2802    O   OH .  TYR   B .   99 ?   28.273  57.952  59.075 -7.50  0   B
+ATOM     2799    C  CE1 .  TYR   B .   99 ?   29.022  58.408  56.848  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket17_env_atm.cif b/tests/reference_output/123abc_out/pocket17_env_atm.cif
new file mode 100644
index 00000000..75245b8b
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket17_env_atm.cif
@@ -0,0 +1,54 @@
+data_pocket17_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2748    C   CG .  TYR   B .   93 ?   28.347  62.433  55.906  0.00  0   B
+ATOM     2749    C  CD1 .  TYR   B .   93 ?   27.464  63.247  56.634  0.00  0   B
+ATOM     2750    C  CD2 .  TYR   B .   93 ?   29.699  62.458  56.235  0.00  0   B
+ATOM     2751    C  CE1 .  TYR   B .   93 ?   27.916  64.065  57.675  0.00  0   B
+ATOM     2752    C  CE2 .  TYR   B .   93 ?   30.166  63.254  57.309  0.00  0   B
+ATOM     2753    C   CZ .  TYR   B .   93 ?   29.259  64.044  58.017  0.00  0   B
+ATOM     2754    O   OH .  TYR   B .   93 ?   29.703  64.823  59.044  0.00  0   B
+ATOM     2797    C  CD1 .  TYR   B .   99 ?   29.075  58.066  55.512  0.00  0   B
+ATOM     2799    C  CE1 .  TYR   B .   99 ?   29.022  58.408  56.848  0.00  0   B
+ATOM     2801    C   CZ .  TYR   B .   99 ?   28.332  57.583  57.750  0.00  0   B
+ATOM     2802    O   OH .  TYR   B .   99 ?   28.273  57.952  59.075 -7.50  0   B
+ATOM     2832    C   CA .  CYS   B .  103 ?   33.088  55.081  57.860  0.00  0   B
+ATOM     2833    C    C .  CYS   B .  103 ?   34.047  54.644  59.003  0.00  0   B
+ATOM     2835    C   CB .  CYS   B .  103 ?   31.652  54.686  58.227  0.00  0   B
+ATOM     2837    N    N .  ASN   B .  104 ?   33.994  55.404  60.098 -1.09  0   B
+ATOM     2841    C   CB .  ASN   B .  104 ?   34.555  56.312  62.312  0.00  0   B
+ATOM     2871    C   CD .  GLU   B .  107 ?   30.339  58.618  63.162  0.00  0   B
+ATOM     2872    O  OE1 .  GLU   B .  107 ?   31.484  58.761  62.681 -0.95  0   B
+ATOM     2873    O  OE2 .  GLU   B .  107 ?   29.348  59.201  62.656 -7.90  0   B
+ATOM     2880    C  CG2 .  VAL   B .  108 ?   29.169  55.016  60.859  0.00  0   B
+ATOM     3170    C    C .  GLY   B .  145 ?   23.940  63.150  57.410  0.00  0   B
+ATOM     3171    O    O .  GLY   B .  145 ?   24.279  62.076  57.870  0.00  0   B
+ATOM     3173    C   CA .  GLU   B .  146 ?   24.527  64.377  59.465  0.00  0   B
+ATOM     3174    C    C .  GLU   B .  146 ?   23.693  63.539  60.431  0.00  0   B
+ATOM     3181    N    N .  ASN   B .  147 ?   24.353  63.017  61.460 -3.03  0   B
+ATOM     3182    C   CA .  ASN   B .  147 ?   23.727  62.121  62.392  0.00  0   B
+ATOM     3183    C    C .  ASN   B .  147 ?   23.179  60.827  61.846  0.00  0   B
+ATOM     3189    N    N .  HIS   B .  148 ?   23.808  60.293  60.791  0.00  0   B
+ATOM     3190    C   CA .  HIS   B .  148 ?   23.386  59.007  60.237  0.00  0   B
+ATOM     3194    C   CG .  HIS   B .  148 ?   24.910  57.903  61.905  0.00  0   B
+ATOM     3195    N  ND1 .  HIS   B .  148 ?   25.150  58.412  63.173  0.00  0   B
+ATOM     3196    C  CD2 .  HIS   B .  148 ?   26.118  57.632  61.362  0.00  0   B
+ATOM     3197    C  CE1 .  HIS   B .  148 ?   26.449  58.390  63.404  0.00  0   B
+ATOM     3198    N  NE2 .  HIS   B .  148 ?   27.061  57.958  62.310  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket17_vert.pqr b/tests/reference_output/123abc_out/pocket17_vert.pqr
new file mode 100644
index 00000000..e72efaab
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket17_vert.pqr
@@ -0,0 +1,21 @@
+ATOM      1    O STP    17      27.163  61.333  59.924    0.00     3.62
+ATOM      2    O STP    17      31.006  61.727  60.553    0.00     3.68
+ATOM      3    O STP    17      27.926  62.162  60.926    0.00     3.71
+ATOM      4    O STP    17      27.805  62.375  60.817    0.00     3.57
+ATOM      5    O STP    17      27.823  61.963  60.720    0.00     3.70
+ATOM      6    O STP    17      30.094  61.665  60.366    0.00     3.45
+ATOM      7    O STP    17      31.821  58.024  59.274    0.00     3.50
+ATOM      8    O STP    17      27.219  60.940  60.519    0.00     3.48
+ATOM      9    O STP    17      27.963  61.404  60.134    0.00     3.62
+ATOM     10    O STP    17      30.769  60.519  59.600    0.00     3.62
+ATOM     11    O STP    17      27.177  61.306  59.910    0.00     3.63
+ATOM     12    O STP    17      27.305  61.186  60.407    0.00     3.63
+ATOM     13    O STP    17      27.507  61.408  60.269    0.00     3.74
+ATOM     14    O STP    17      27.200  61.318  59.955    0.00     3.64
+ATOM     15    O STP    17      29.234  61.147  59.842    0.00     3.42
+ATOM     16    O STP    17      31.798  58.067  59.233    0.00     3.53
+ATOM     17    C STP    17      31.733  58.066  58.976    0.00     3.46
+ATOM     18    O STP    17      31.231  60.238  59.252    0.00     3.74
+ATOM     19    O STP    17      31.905  58.310  59.084    0.00     3.65
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket18_atm.cif b/tests/reference_output/123abc_out/pocket18_atm.cif
new file mode 100644
index 00000000..76df9a42
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket18_atm.cif
@@ -0,0 +1,65 @@
+data_pocket18_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    18:
+0  - Pocket Score                      : 0.0041
+1  - Drug Score                        : 0.0027
+2  - Number of alpha spheres           :    33
+3  - Mean alpha-sphere radius          : 3.9082
+4  - Mean alpha-sphere Solvent Acc.    : 0.4275
+5  - Mean B-factor of pocket residues  : 0.2780
+6  - Hydrophobicity Score              : 53.6000
+7  - Polarity Score                    :     4
+8  - Amino Acid based volume Score     : 4.0000
+9  - Pocket volume (Monte Carlo)       : 282.0984
+10  -Pocket volume (convex hull)       : 22.1820
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 17.8947
+13 - Number of apolar alpha sphere     :    19
+14 - Proportion of apolar alpha sphere : 0.5758
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1359    O    O .  LEU   A .  184 ?   14.349  39.319  26.613 -1.07  0   A
+ATOM     3348    C  CD2 .  HIS   B .  169 ?   16.267  39.878  30.268  0.00  0   B
+ATOM     1363    C  CD2 .  LEU   A .  184 ?   17.375  37.076  23.709  0.00  0   A
+ATOM     3351    N    N .  ALA   B .  170 ?   17.691  42.856  27.354 -6.98  0   B
+ATOM     3340    C   CB .  ALA   B .  168 ?   22.786  43.694  28.595  0.00  0   B
+ATOM     1640    O    O .  SER   A .  219 ?   23.891  43.579  25.385 -1.07  0   A
+ATOM     1638    C   CA .  SER   A .  219 ?   25.023  41.475  25.807  0.00  0   A
+ATOM     1632    O    O .  LEU   A .  218 ?   23.990  39.840  23.886  0.00  0   A
+ATOM     3339    O    O .  ALA   B .  168 ?   21.154  41.582  30.397  0.00  0   B
+ATOM     3338    C    C .  ALA   B .  168 ?   20.955  42.763  30.104  0.00  0   B
+ATOM     1298    C  CD1 .  ILE   A .  176 ?   20.379  35.378  24.896  0.00  0   A
+ATOM     1238    O    O .  ALA   A .  168 ?   20.773  34.081  30.515  0.00  0   A
+ATOM     1279    C  CD1 .  PHE   A .  174 ?   15.732  32.610  26.953  0.00  0   A
+ATOM     1244    C   CB .  HIS   A .  169 ?   17.333  33.968  29.971  0.00  0   A
+ATOM     3342    C   CA .  HIS   B .  169 ?   18.586  42.470  29.578  0.00  0   B
+ATOM     1297    C  CG2 .  ILE   A .  176 ?   21.592  37.080  22.335  0.00  0   A
+ATOM     1663    C   CB .  TYR   A .  222 ?   18.792  43.075  23.036  0.00  0   A
+ATOM     1659    N    N .  TYR   A .  222 ?   20.759  42.581  21.578 -1.09  0   A
+ATOM     1362    C  CD1 .  LEU   A .  184 ?   17.407  38.949  21.882  0.00  0   A
+ATOM     1247    C  CD2 .  HIS   A .  169 ?   15.907  36.141  30.193  0.00  0   A
+ATOM     1357    C   CA .  LEU   A .  184 ?   14.567  38.323  24.463  0.00  0   A
+ATOM     1353    O    O .  SER   A .  183 ?   12.402  36.556  25.117  0.00  0   A
+ATOM     1360    C   CB .  LEU   A .  184 ?   15.704  39.018  23.710  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket18_env_atm.cif b/tests/reference_output/123abc_out/pocket18_env_atm.cif
new file mode 100644
index 00000000..bfe4da27
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket18_env_atm.cif
@@ -0,0 +1,75 @@
+data_pocket18_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1237    C    C .  ALA   A .  168 ?   20.392  32.949  30.818  0.00  0   A
+ATOM     1238    O    O .  ALA   A .  168 ?   20.773  34.081  30.515  0.00  0   A
+ATOM     1241    C   CA .  HIS   A .  169 ?   18.086  33.603  31.255  0.00  0   A
+ATOM     1244    C   CB .  HIS   A .  169 ?   17.333  33.968  29.971  0.00  0   A
+ATOM     1245    C   CG .  HIS   A .  169 ?   16.104  34.797  30.229  0.00  0   A
+ATOM     1246    N  ND1 .  HIS   A .  169 ?   14.891  34.244  30.609  0.00  0   A
+ATOM     1247    C  CD2 .  HIS   A .  169 ?   15.907  36.141  30.193  0.00  0   A
+ATOM     1248    C  CE1 .  HIS   A .  169 ?   14.000  35.208  30.775  0.00  0   A
+ATOM     1249    N  NE2 .  HIS   A .  169 ?   14.590  36.367  30.529  0.00  0   A
+ATOM     1277    C   CB .  PHE   A .  174 ?   17.509  31.996  25.288  0.00  0   A
+ATOM     1278    C   CG .  PHE   A .  174 ?   16.182  31.763  25.962  0.00  0   A
+ATOM     1279    C  CD1 .  PHE   A .  174 ?   15.732  32.610  26.953  0.00  0   A
+ATOM     1281    C  CE1 .  PHE   A .  174 ?   14.531  32.366  27.594  0.00  0   A
+ATOM     1295    C   CB .  ILE   A .  176 ?   21.717  35.588  22.696  0.00  0   A
+ATOM     1296    C  CG1 .  ILE   A .  176 ?   21.726  35.377  24.235  0.00  0   A
+ATOM     1297    C  CG2 .  ILE   A .  176 ?   21.592  37.080  22.335  0.00  0   A
+ATOM     1298    C  CD1 .  ILE   A .  176 ?   20.379  35.378  24.896  0.00  0   A
+ATOM     1352    C    C .  SER   A .  183 ?   12.496  37.011  23.965  0.00  0   A
+ATOM     1353    O    O .  SER   A .  183 ?   12.402  36.556  25.117  0.00  0   A
+ATOM     1356    N    N .  LEU   A .  184 ?   13.536  37.768  23.548  0.00  0   A
+ATOM     1357    C   CA .  LEU   A .  184 ?   14.567  38.323  24.463  0.00  0   A
+ATOM     1358    C    C .  LEU   A .  184 ?   13.995  39.330  25.444  0.00  0   A
+ATOM     1359    O    O .  LEU   A .  184 ?   14.349  39.319  26.613 -1.07  0   A
+ATOM     1360    C   CB .  LEU   A .  184 ?   15.704  39.018  23.710  0.00  0   A
+ATOM     1361    C   CG .  LEU   A .  184 ?   16.583  38.094  22.866  0.00  0   A
+ATOM     1362    C  CD1 .  LEU   A .  184 ?   17.407  38.949  21.882  0.00  0   A
+ATOM     1363    C  CD2 .  LEU   A .  184 ?   17.375  37.076  23.709  0.00  0   A
+ATOM     1387    O  OD1 .  ASN   A .  187 ?   11.727  35.895  28.835 -1.07  0   A
+ATOM     1631    C    C .  LEU   A .  218 ?   25.155  39.717  24.180  0.00  0   A
+ATOM     1632    O    O .  LEU   A .  218 ?   23.990  39.840  23.886  0.00  0   A
+ATOM     1637    N    N .  SER   A .  219 ?   25.769  40.519  25.023  0.00  0   A
+ATOM     1638    C   CA .  SER   A .  219 ?   25.023  41.475  25.807  0.00  0   A
+ATOM     1639    C    C .  SER   A .  219 ?   24.704  42.744  24.987  0.00  0   A
+ATOM     1640    O    O .  SER   A .  219 ?   23.891  43.579  25.385 -1.07  0   A
+ATOM     1641    C   CB .  SER   A .  219 ?   25.796  41.724  27.105  0.00  0   A
+ATOM     1656    C   CB .  VAL   A .  221 ?   22.834  40.427  20.388  0.00  0   A
+ATOM     1659    N    N .  TYR   A .  222 ?   20.759  42.581  21.578 -1.09  0   A
+ATOM     1660    C   CA .  TYR   A .  222 ?   19.471  43.262  21.673  0.00  0   A
+ATOM     1663    C   CB .  TYR   A .  222 ?   18.792  43.075  23.036  0.00  0   A
+ATOM     1664    C   CG .  TYR   A .  222 ?   17.328  43.572  23.026  0.00  0   A
+ATOM     1665    C  CD1 .  TYR   A .  222 ?   16.254  42.671  22.864  0.00  0   A
+ATOM     3337    C   CA .  ALA   B .  168 ?   22.105  43.779  29.982  0.00  0   B
+ATOM     3338    C    C .  ALA   B .  168 ?   20.955  42.763  30.104  0.00  0   B
+ATOM     3339    O    O .  ALA   B .  168 ?   21.154  41.582  30.397  0.00  0   B
+ATOM     3340    C   CB .  ALA   B .  168 ?   22.786  43.694  28.595  0.00  0   B
+ATOM     3341    N    N .  HIS   B .  169 ?   19.743  43.280  29.949  0.00  0   B
+ATOM     3342    C   CA .  HIS   B .  169 ?   18.586  42.470  29.578  0.00  0   B
+ATOM     3343    C    C .  HIS   B .  169 ?   17.666  43.282  28.628  0.00  0   B
+ATOM     3345    C   CB .  HIS   B .  169 ?   17.804  41.919  30.765  0.00  0   B
+ATOM     3346    C   CG .  HIS   B .  169 ?   16.549  41.202  30.364  0.00  0   B
+ATOM     3348    C  CD2 .  HIS   B .  169 ?   16.267  39.878  30.268  0.00  0   B
+ATOM     3350    N  NE2 .  HIS   B .  169 ?   14.959  39.769  29.859  0.00  0   B
+ATOM     3351    N    N .  ALA   B .  170 ?   17.691  42.856  27.354 -6.98  0   B
+ATOM     3352    C   CA .  ALA   B .  170 ?   16.780  43.344  26.347  0.00  0   B
+ATOM     3355    C   CB .  ALA   B .  170 ?   15.447  42.648  26.503  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket18_vert.pqr b/tests/reference_output/123abc_out/pocket18_vert.pqr
new file mode 100644
index 00000000..aaa62ace
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket18_vert.pqr
@@ -0,0 +1,35 @@
+ATOM      1    O STP    18      18.224  39.001  27.002    0.00     3.91
+ATOM      2    O STP    18      21.233  40.946  26.362    0.00     3.87
+ATOM      3    O STP    18      21.243  40.700  26.566    0.00     3.93
+ATOM      4    O STP    18      20.826  41.301  26.894    0.00     3.53
+ATOM      5    O STP    18      21.028  40.969  26.290    0.00     3.98
+ATOM      6    O STP    18      21.022  40.772  26.450    0.00     4.03
+ATOM      7    O STP    18      19.759  37.862  28.486    0.00     4.41
+ATOM      8    C STP    18      17.513  35.624  26.891    0.00     3.50
+ATOM      9    C STP    18      19.490  38.703  27.575    0.00     4.36
+ATOM     10    C STP    18      20.247  39.399  25.373    0.00     4.05
+ATOM     11    O STP    18      20.152  39.594  25.894    0.00     4.34
+ATOM     12    O STP    18      20.463  39.491  26.549    0.00     4.43
+ATOM     13    O STP    18      19.717  39.010  27.197    0.00     4.35
+ATOM     14    C STP    18      19.294  38.813  27.333    0.00     4.35
+ATOM     15    C STP    18      19.164  38.794  27.249    0.00     4.32
+ATOM     16    O STP    18      20.838  41.174  25.766    0.00     3.91
+ATOM     17    O STP    18      20.056  39.848  25.500    0.00     4.25
+ATOM     18    O STP    18      20.384  40.004  24.085    0.00     3.62
+ATOM     19    C STP    18      20.172  39.935  23.822    0.00     3.52
+ATOM     20    C STP    18      20.103  39.773  24.930    0.00     4.03
+ATOM     21    C STP    18      20.007  39.763  24.636    0.00     3.87
+ATOM     22    C STP    18      16.143  36.437  26.813    0.00     3.40
+ATOM     23    C STP    18      15.955  36.071  26.718    0.00     3.48
+ATOM     24    C STP    18      15.288  35.989  26.843    0.00     3.41
+ATOM     25    C STP    18      17.790  37.902  27.398    0.00     3.80
+ATOM     26    C STP    18      17.239  35.779  26.967    0.00     3.51
+ATOM     27    C STP    18      18.501  37.831  27.548    0.00     4.07
+ATOM     28    C STP    18      17.669  36.047  27.103    0.00     3.56
+ATOM     29    C STP    18      19.261  36.968  28.314    0.00     3.93
+ATOM     30    C STP    18      19.565  37.710  28.464    0.00     4.34
+ATOM     31    O STP    18      18.004  39.306  26.537    0.00     3.66
+ATOM     32    C STP    18      18.911  40.087  25.220    0.00     3.70
+ATOM     33    C STP    18      18.881  40.061  24.922    0.00     3.56
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket19_atm.cif b/tests/reference_output/123abc_out/pocket19_atm.cif
new file mode 100644
index 00000000..d84e4227
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket19_atm.cif
@@ -0,0 +1,74 @@
+data_pocket19_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    19:
+0  - Pocket Score                      : 0.0000
+1  - Drug Score                        : 0.0491
+2  - Number of alpha spheres           :    40
+3  - Mean alpha-sphere radius          : 3.9057
+4  - Mean alpha-sphere Solvent Acc.    : 0.5724
+5  - Mean B-factor of pocket residues  : 0.2564
+6  - Hydrophobicity Score              : 62.1111
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 4.3333
+9  - Pocket volume (Monte Carlo)       : 430.3055
+10  -Pocket volume (convex hull)       : 67.6357
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 28.1176
+13 - Number of apolar alpha sphere     :    34
+14 - Proportion of apolar alpha sphere : 0.8500
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7944    C   CZ .  TYR   D .  222 ?   28.663  18.750  51.374  0.00  0   D
+ATOM     7943    C  CE2 .  TYR   D .  222 ?   27.884  19.861  51.731  0.00  0   D
+ATOM     7945    O   OH .  TYR   D .  222 ?   28.142  17.449  51.358 -4.29  0   D
+ATOM     7647    C   CB .  ALA   D .  185 ?   30.355  15.757  53.617  0.00  0   D
+ATOM     7644    C   CA .  ALA   D .  185 ?   31.641  16.003  54.405  0.00  0   D
+ATOM     7942    C  CE1 .  TYR   D .  222 ?   29.998  18.906  51.064  0.00  0   D
+ATOM     7940    C  CD1 .  TYR   D .  222 ?   30.563  20.141  51.099  0.00  0   D
+ATOM     7941    C  CD2 .  TYR   D .  222 ?   28.465  21.119  51.770  0.00  0   D
+ATOM     7577    C  CD1 .  ILE   D .  176 ?   37.672  25.382  53.690  0.00  0   D
+ATOM     7576    C  CG2 .  ILE   D .  176 ?   36.592  24.562  50.949  0.00  0   D
+ATOM     7575    C  CG1 .  ILE   D .  176 ?   38.212  24.231  52.898  0.00  0   D
+ATOM     7642    C  CD2 .  LEU   D .  184 ?   36.369  20.233  52.078  0.00  0   D
+ATOM     7641    C  CD1 .  LEU   D .  184 ?   34.448  20.808  50.650  0.00  0   D
+ATOM     7938    C   CB .  TYR   D .  222 ?   30.486  22.638  51.402  0.00  0   D
+ATOM     7934    N    N .  TYR   D .  222 ?   31.202  24.455  49.938 -1.09  0   D
+ATOM     7907    O    O .  LEU   D .  218 ?   34.008  27.525  52.271 -0.40  0   D
+ATOM     7639    C   CB .  LEU   D .  184 ?   34.244  18.838  52.215  0.00  0   D
+ATOM     7939    C   CG .  TYR   D .  222 ?   29.832  21.273  51.448  0.00  0   D
+ATOM     7560    C  CE1 .  PHE   D .  174 ?   39.595  17.433  56.140  0.00  0   D
+ATOM     7638    O    O .  LEU   D .  184 ?   33.870  17.251  55.188  0.00  0   D
+ATOM     7525    N  ND1 .  HIS   D .  169 ?   36.365  20.155  60.429 -1.93  0   D
+ATOM     7558    C  CD1 .  PHE   D .  174 ?   39.696  18.611  55.390  0.00  0   D
+ATOM     7524    C   CG .  HIS   D .  169 ?   36.743  21.442  60.097  0.00  0   D
+ATOM     7527    C  CE1 .  HIS   D .  169 ?   35.170  20.180  60.996  0.00  0   D
+ATOM     7528    N  NE2 .  HIS   D .  169 ?   34.778  21.438  61.089  0.00  0   D
+ATOM     7526    C  CD2 .  HIS   D .  169 ?   35.750  22.249  60.547  0.00  0   D
+ATOM     7637    C    C .  LEU   D .  184 ?   33.727  17.072  53.991  0.00  0   D
+ATOM     7523    C   CB .  HIS   D .  169 ?   38.074  21.770  59.468  0.00  0   D
+ATOM     7556    C   CB .  PHE   D .  174 ?   40.965  20.182  53.857  0.00  0   D
+ATOM     7513    C  CG2 .  THR   D .  167 ?   39.795  26.405  56.782  0.00  0   D
+ATOM     7510    O    O .  THR   D .  167 ?   41.927  23.289  56.784  0.00  0   D
+ATOM     7517    O    O .  ALA   D .  168 ?   40.187  24.764  60.121 -3.35  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket19_env_atm.cif b/tests/reference_output/123abc_out/pocket19_env_atm.cif
new file mode 100644
index 00000000..e577009c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket19_env_atm.cif
@@ -0,0 +1,69 @@
+data_pocket19_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7508    C   CA .  THR   D .  167 ?   42.083  25.551  56.067  0.00  0   D
+ATOM     7509    C    C .  THR   D .  167 ?   42.091  24.462  57.107  0.00  0   D
+ATOM     7510    O    O .  THR   D .  167 ?   41.927  23.289  56.784  0.00  0   D
+ATOM     7511    C   CB .  THR   D .  167 ?   40.671  25.960  55.612  0.00  0   D
+ATOM     7513    C  CG2 .  THR   D .  167 ?   39.795  26.405  56.782  0.00  0   D
+ATOM     7516    C    C .  ALA   D .  168 ?   40.899  23.759  59.909  0.00  0   D
+ATOM     7517    O    O .  ALA   D .  168 ?   40.187  24.764  60.121 -3.35  0   D
+ATOM     7519    N    N .  HIS   D .  169 ?   40.449  22.501  59.939  0.00  0   D
+ATOM     7520    C   CA .  HIS   D .  169 ?   39.141  22.139  60.511  0.00  0   D
+ATOM     7523    C   CB .  HIS   D .  169 ?   38.074  21.770  59.468  0.00  0   D
+ATOM     7524    C   CG .  HIS   D .  169 ?   36.743  21.442  60.097  0.00  0   D
+ATOM     7525    N  ND1 .  HIS   D .  169 ?   36.365  20.155  60.429 -1.93  0   D
+ATOM     7526    C  CD2 .  HIS   D .  169 ?   35.750  22.249  60.547  0.00  0   D
+ATOM     7527    C  CE1 .  HIS   D .  169 ?   35.170  20.180  60.996  0.00  0   D
+ATOM     7528    N  NE2 .  HIS   D .  169 ?   34.778  21.438  61.089  0.00  0   D
+ATOM     7552    N    N .  PHE   D .  174 ?   42.799  21.115  55.259  0.00  0   D
+ATOM     7553    C   CA .  PHE   D .  174 ?   42.370  20.808  53.897  0.00  0   D
+ATOM     7555    O    O .  PHE   D .  174 ?   42.090  23.093  53.386  0.00  0   D
+ATOM     7556    C   CB .  PHE   D .  174 ?   40.965  20.182  53.857  0.00  0   D
+ATOM     7557    C   CG .  PHE   D .  174 ?   40.847  18.885  54.646  0.00  0   D
+ATOM     7558    C  CD1 .  PHE   D .  174 ?   39.696  18.611  55.390  0.00  0   D
+ATOM     7560    C  CE1 .  PHE   D .  174 ?   39.595  17.433  56.140  0.00  0   D
+ATOM     7574    C   CB .  ILE   D .  176 ?   38.063  24.490  51.381  0.00  0   D
+ATOM     7575    C  CG1 .  ILE   D .  176 ?   38.212  24.231  52.898  0.00  0   D
+ATOM     7576    C  CG2 .  ILE   D .  176 ?   36.592  24.562  50.949  0.00  0   D
+ATOM     7577    C  CD1 .  ILE   D .  176 ?   37.672  25.382  53.690  0.00  0   D
+ATOM     7636    C   CA .  LEU   D .  184 ?   34.755  17.589  52.955  0.00  0   D
+ATOM     7637    C    C .  LEU   D .  184 ?   33.727  17.072  53.991  0.00  0   D
+ATOM     7638    O    O .  LEU   D .  184 ?   33.870  17.251  55.188  0.00  0   D
+ATOM     7639    C   CB .  LEU   D .  184 ?   34.244  18.838  52.215  0.00  0   D
+ATOM     7640    C   CG .  LEU   D .  184 ?   35.197  19.678  51.329  0.00  0   D
+ATOM     7641    C  CD1 .  LEU   D .  184 ?   34.448  20.808  50.650  0.00  0   D
+ATOM     7642    C  CD2 .  LEU   D .  184 ?   36.369  20.233  52.078  0.00  0   D
+ATOM     7643    N    N .  ALA   D .  185 ?   32.696  16.403  53.523  0.00  0   D
+ATOM     7644    C   CA .  ALA   D .  185 ?   31.641  16.003  54.405  0.00  0   D
+ATOM     7647    C   CB .  ALA   D .  185 ?   30.355  15.757  53.617  0.00  0   D
+ATOM     7907    O    O .  LEU   D .  218 ?   34.008  27.525  52.271 -0.40  0   D
+ATOM     7929    C    C .  VAL   D .  221 ?   31.195  25.263  48.894  0.00  0   D
+ATOM     7931    C   CB .  VAL   D .  221 ?   33.581  26.362  48.902  0.00  0   D
+ATOM     7934    N    N .  TYR   D .  222 ?   31.202  24.455  49.938 -1.09  0   D
+ATOM     7935    C   CA .  TYR   D .  222 ?   30.407  23.254  49.990  0.00  0   D
+ATOM     7938    C   CB .  TYR   D .  222 ?   30.486  22.638  51.402  0.00  0   D
+ATOM     7939    C   CG .  TYR   D .  222 ?   29.832  21.273  51.448  0.00  0   D
+ATOM     7940    C  CD1 .  TYR   D .  222 ?   30.563  20.141  51.099  0.00  0   D
+ATOM     7941    C  CD2 .  TYR   D .  222 ?   28.465  21.119  51.770  0.00  0   D
+ATOM     7942    C  CE1 .  TYR   D .  222 ?   29.998  18.906  51.064  0.00  0   D
+ATOM     7943    C  CE2 .  TYR   D .  222 ?   27.884  19.861  51.731  0.00  0   D
+ATOM     7944    C   CZ .  TYR   D .  222 ?   28.663  18.750  51.374  0.00  0   D
+ATOM     7945    O   OH .  TYR   D .  222 ?   28.142  17.449  51.358 -4.29  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket19_vert.pqr b/tests/reference_output/123abc_out/pocket19_vert.pqr
new file mode 100644
index 00000000..447ad408
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket19_vert.pqr
@@ -0,0 +1,42 @@
+ATOM      1    C STP    19      28.124  18.169  54.762    0.00     3.48
+ATOM      2    C STP    19      30.068  19.091  54.527    0.00     3.47
+ATOM      3    C STP    19      29.765  19.253  54.970    0.00     3.79
+ATOM      4    C STP    19      30.099  19.499  54.866    0.00     3.85
+ATOM      5    C STP    19      30.094  19.509  54.880    0.00     3.86
+ATOM      6    C STP    19      30.089  19.508  54.883    0.00     3.86
+ATOM      7    C STP    19      34.917  23.065  53.763    0.00     3.60
+ATOM      8    C STP    19      34.239  23.162  54.001    0.00     4.10
+ATOM      9    O STP    19      33.504  24.042  52.586    0.00     3.53
+ATOM     10    C STP    19      33.753  23.601  54.061    0.00     4.32
+ATOM     11    C STP    19      33.821  23.393  54.097    0.00     4.35
+ATOM     12    C STP    19      33.777  23.093  54.595    0.00     4.61
+ATOM     13    C STP    19      33.524  22.502  54.697    0.00     4.48
+ATOM     14    C STP    19      32.186  21.079  54.231    0.00     3.65
+ATOM     15    C STP    19      30.112  19.533  54.903    0.00     3.88
+ATOM     16    O STP    19      36.461  19.062  56.970    0.00     3.63
+ATOM     17    O STP    19      36.271  19.931  56.579    0.00     3.86
+ATOM     18    O STP    19      34.100  20.722  57.174    0.00     4.01
+ATOM     19    O STP    19      34.024  20.801  57.151    0.00     4.06
+ATOM     20    O STP    19      33.999  20.876  57.102    0.00     4.10
+ATOM     21    C STP    19      31.217  19.533  54.543    0.00     3.56
+ATOM     22    C STP    19      30.800  19.903  55.142    0.00     4.06
+ATOM     23    C STP    19      31.726  19.942  54.421    0.00     3.53
+ATOM     24    C STP    19      31.863  20.685  54.835    0.00     3.99
+ATOM     25    C STP    19      32.077  21.161  55.116    0.00     4.30
+ATOM     26    C STP    19      36.327  19.925  56.617    0.00     3.82
+ATOM     27    C STP    19      38.506  22.053  55.836    0.00     3.67
+ATOM     28    C STP    19      37.201  21.625  55.648    0.00     3.92
+ATOM     29    C STP    19      35.985  22.151  55.819    0.00     4.22
+ATOM     30    C STP    19      35.425  22.259  55.926    0.00     4.45
+ATOM     31    C STP    19      36.161  20.471  56.128    0.00     4.06
+ATOM     32    C STP    19      35.912  20.692  56.139    0.00     4.11
+ATOM     33    C STP    19      36.252  20.024  56.510    0.00     3.89
+ATOM     34    C STP    19      36.230  24.652  57.366    0.00     4.02
+ATOM     35    C STP    19      35.463  23.056  56.422    0.00     4.21
+ATOM     36    C STP    19      38.680  22.011  55.937    0.00     3.59
+ATOM     37    C STP    19      38.586  22.113  55.860    0.00     3.66
+ATOM     38    C STP    19      38.460  23.045  56.206    0.00     3.52
+ATOM     39    C STP    19      38.466  23.208  56.308    0.00     3.49
+ATOM     40    C STP    19      36.890  25.112  58.583    0.00     3.65
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket1_atm.cif b/tests/reference_output/123abc_out/pocket1_atm.cif
new file mode 100644
index 00000000..214dbb00
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket1_atm.cif
@@ -0,0 +1,158 @@
+data_pocket1_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     1:
+0  - Pocket Score                      : 1.0099
+1  - Drug Score                        : 0.9898
+2  - Number of alpha spheres           :   213
+3  - Mean alpha-sphere radius          : 4.0060
+4  - Mean alpha-sphere Solvent Acc.    : 0.5026
+5  - Mean B-factor of pocket residues  : 0.1858
+6  - Hydrophobicity Score              : 39.5476
+7  - Polarity Score                    :    18
+8  - Amino Acid based volume Score     : 4.2857
+9  - Pocket volume (Monte Carlo)       : 1739.6467
+10  -Pocket volume (convex hull)       : 1610.3746
+11 - Charge Score                      :    -4
+12 - Local hydrophobic density Score   : 53.0308
+13 - Number of apolar alpha sphere     :   130
+14 - Proportion of apolar alpha sphere : 0.6103
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5124    C  CD1 .  LEU   C .  127 ?   52.412  62.880  19.111  0.00  0   C
+ATOM     5175    O    O .  ILE   C .  133 ?   50.155  63.679  13.849 -1.07  0   C
+ATOM     4642    C  CD1 .  ILE   C .   66 ?   57.564  64.926  16.918  0.00  0   C
+ATOM     5181    C   CA .  HIS   C .  134 ?   49.968  61.358  15.298  0.00  0   C
+ATOM     5168    C  CD2 .  PHE   C .  132 ?   53.775  68.288  14.726  0.00  0   C
+ATOM     5165    C   CB .  PHE   C .  132 ?   52.152  67.148  16.265  0.00  0   C
+ATOM     4607    C  CG1 .  VAL   C .   62 ?   56.843  66.361  13.193  0.00  0   C
+ATOM     5349    C  CD2 .  PHE   C .  155 ?   58.617  52.809  14.766  0.00  0   C
+ATOM     4806    C  CG2 .  THR   C .   88 ?   64.918  58.267  15.934  0.00  0   C
+ATOM     5351    C  CE2 .  PHE   C .  155 ?   58.958  52.743  16.096  0.00  0   C
+ATOM     4805    O  OG1 .  THR   C .   88 ?   65.292  56.165  17.041  0.00  0   C
+ATOM     5166    C   CG .  PHE   C .  132 ?   53.337  68.020  16.020  0.00  0   C
+ATOM     5187    C  CD2 .  HIS   C .  134 ?   52.038  58.986  17.107  0.00  0   C
+ATOM     5125    C  CD2 .  LEU   C .  127 ?   53.933  64.923  19.034  0.00  0   C
+ATOM     4367    C  CG1 .  VAL   C .   29 ?   65.278  51.087  12.687  0.00  0   C
+ATOM     4342    C   CG .  TYR   C .   26 ?   60.508  48.226  13.248  0.00  0   C
+ATOM     4680    C  CD2 .  LEU   C .   71 ?   55.947  61.004  20.573  0.00  0   C
+ATOM     5338    C   CB .  ASP   C .  154 ?   55.209  57.618  13.892  0.00  0   C
+ATOM     4684    O    O .  VAL   C .   72 ?   61.863  60.416  19.355 -5.36  0   C
+ATOM     4640    C  CG1 .  ILE   C .   66 ?   58.912  65.273  17.720  0.00  0   C
+ATOM     4677    C   CB .  LEU   C .   71 ?   58.112  61.528  21.791  0.00  0   C
+ATOM     5341    O  OD2 .  ASP   C .  154 ?   53.714  58.561  12.241 -0.14  0   C
+ATOM     5183    O    O .  HIS   C .  134 ?   50.262  60.307  13.190  0.00  0   C
+ATOM     4608    C  CG2 .  VAL   C .   62 ?   57.086  66.805  10.673  0.00  0   C
+ATOM     4606    C   CB .  VAL   C .   62 ?   57.804  66.325  11.964  0.00  0   C
+ATOM     4849    C  CD2 .  TYR   C .   93 ?   62.771  44.062  27.626  0.00  0   C
+ATOM     4898    C  CE1 .  TYR   C .   99 ?   58.734  44.320  28.340  0.00  0   C
+ATOM     4896    C  CD1 .  TYR   C .   99 ?   58.352  44.217  27.023  0.00  0   C
+ATOM     4924    O    O .  GLU   C .  102 ?   56.618  37.405  27.670 -1.21  0   C
+ATOM     4533    C   CB .  GLU   C .   52 ?   60.007  57.267   0.138  0.00  0   C
+ATOM     4493    N   NZ .  LYS   C .   44 ?   59.948  55.800   8.159  0.00  0   C
+ATOM     4492    C   CE .  LYS   C .   44 ?   61.398  55.419   7.935  0.00  0   C
+ATOM     4565    C  CD1 .  PHE   C .   56 ?   63.711  58.360   4.956  0.00  0   C
+ATOM     4491    C   CD .  LYS   C .   44 ?   62.464  55.863   8.961  0.00  0   C
+ATOM     4591    O  OE2 .  GLU   C .   59 ?   60.141  58.852  10.727 -1.07  0   C
+ATOM     4489    C   CB .  LYS   C .   44 ?   64.904  55.444   9.602  0.00  0   C
+ATOM     4344    C  CD2 .  TYR   C .   26 ?   59.377  48.648  13.987  0.00  0   C
+ATOM     4477    C   CB .  ALA   C .   42 ?   66.815  52.711  16.102  0.00  0   C
+ATOM     4928    O  OE1 .  GLU   C .  102 ?   58.396  38.729  22.754 -0.95  0   C
+ATOM     4845    O    O .  TYR   C .   93 ?   60.677  45.046  23.639 -4.02  0   C
+ATOM     4507    C  CD1 .  LEU   C .   46 ?   63.457  56.650   1.429  0.00  0   C
+ATOM     4614    C   CG .  MET   C .   63 ?   60.952  62.629  14.053  0.00  0   C
+ATOM     4615    S   SD .  MET   C .   63 ?   61.859  61.128  13.673  0.00  0   C
+ATOM     5334    N    N .  ASP   C .  154 ?   56.468  56.249  15.507  0.00  0   C
+ATOM     4854    N    N .  GLY   C .   94 ?   61.926  46.515  22.505 -1.09  0   C
+ATOM     4855    C   CA .  GLY   C .   94 ?   61.148  46.414  21.286  0.00  0   C
+ATOM     4826    C   CZ .  PHE   C .   90 ?   68.029  47.527  20.408  0.00  0   C
+ATOM     4838    O    O .  THR   C .   92 ?   65.169  45.657  23.913  0.00  0   C
+ATOM     4858    N    N .  ASN   C .   95 ?   58.837  46.563  20.532 -2.19  0   C
+ATOM     4864    O  OD1 .  ASN   C .   95 ?   57.197  45.110  18.091 -1.07  0   C
+ATOM     4889    O  OD2 .  ASP   C .   98 ?   56.786  42.248  18.314 -0.81  0   C
+ATOM     4931    C   CA .  CYS   C .  103 ?   55.713  39.474  29.139  0.00  0   C
+ATOM     4923    C    C .  GLU   C .  102 ?   55.803  38.136  27.151  0.00  0   C
+ATOM     5337    O    O .  ASP   C .  154 ?   57.341  56.209  12.768 -1.07  0   C
+ATOM     4891    C   CA .  TYR   C .   99 ?   56.204  43.137  24.766  0.00  0   C
+ATOM     4890    N    N .  TYR   C .   99 ?   55.885  43.129  23.365 -2.19  0   C
+ATOM     4925    C   CB .  GLU   C .  102 ?   56.670  38.222  24.775  0.00  0   C
+ATOM     4341    C   CB .  TYR   C .   26 ?   60.784  48.778  11.861  0.00  0   C
+ATOM     4686    C  CG1 .  VAL   C .   72 ?   60.468  57.953  18.334  0.00  0   C
+ATOM     5333    C   CB .  ALA   C .  153 ?   57.973  55.244  17.737  0.00  0   C
+ATOM     4687    C  CG2 .  VAL   C .   72 ?   62.471  56.742  19.102  0.00  0   C
+ATOM     4314    C  CD1 .  LEU   C .   21 ?   66.372  48.924  15.249  0.00  0   C
+ATOM     4822    C  CD1 .  PHE   C .   90 ?   68.357  49.652  19.357  0.00  0   C
+ATOM     4827    N    N .  MET   C .   91 ?   65.600  51.395  21.975  0.00  0   C
+ATOM     4587    C   CB .  GLU   C .   59 ?   59.660  61.810   8.754  0.00  0   C
+ATOM     4584    C   CA .  GLU   C .   59 ?   59.760  63.312   8.983  0.00  0   C
+ATOM     4348    O   OH .  TYR   C .   26 ?   59.736  46.661  17.066 -2.14  0   C
+ATOM     4335    O  OE1 .  GLN   C .   25 ?   58.998  43.247  14.898 -4.69  0   C
+ATOM     4886    C   CB .  ASP   C .   98 ?   56.203  41.956  20.500  0.00  0   C
+ATOM     4929    O  OE2 .  GLU   C .  102 ?   57.083  38.222  21.105 -0.54  0   C
+ATOM     4316    N    N .  GLY   C .   22 ?   64.012  43.884  14.345 -6.98  0   C
+ATOM     4315    C  CD2 .  LEU   C .   21 ?   67.339  46.763  16.058  0.00  0   C
+ATOM     4312    C   CB .  LEU   C .   21 ?   65.502  46.661  14.421  0.00  0   C
+ATOM     4893    O    O .  TYR   C .   99 ?   55.173  41.873  26.595  0.00  0   C
+ATOM     5331    C    C .  ALA   C .  153 ?   55.953  56.313  16.712  0.00  0   C
+ATOM     5332    O    O .  ALA   C .  153 ?   54.761  56.347  16.907  0.00  0   C
+ATOM     4485    N    N .  LYS   C .   44 ?   66.985  54.643  10.662  0.00  0   C
+ATOM     4317    C   CA .  GLY   C .   22 ?   62.747  43.150  14.231  0.00  0   C
+ATOM     4343    C  CD1 .  TYR   C .   26 ?   61.357  47.296  13.808  0.00  0   C
+ATOM     4830    O    O .  MET   C .   91 ?   64.488  48.834  22.426  0.00  0   C
+ATOM     4824    C  CE1 .  PHE   C .   90 ?   68.165  48.287  19.279  0.00  0   C
+ATOM     5258    C  CD1 .  LEU   C .  143 ?   60.801  52.853  19.522  0.00  0   C
+ATOM     4810    O    O .  GLU   C .   89 ?   66.226  54.641  19.567  0.00  0   C
+ATOM     4590    O  OE1 .  GLU   C .   59 ?   60.143  59.180   8.562  0.00  0   C
+ATOM     4560    C   CA .  PHE   C .   56 ?   61.727  61.139   4.612  0.00  0   C
+ATOM     4552    C    C .  GLU   C .   55 ?   59.443  61.938   4.041  0.00  0   C
+ATOM     4553    O    O .  GLU   C .   55 ?   59.074  62.152   5.210 -0.40  0   C
+ATOM     4559    N    N .  PHE   C .   56 ?   60.677  61.556   3.690  0.00  0   C
+ATOM     5354    C   CA .  GLY   C .  156 ?   55.185  54.289   9.070  0.00  0   C
+ATOM     5340    O  OD1 .  ASP   C .  154 ?   54.160  56.484  12.072 -0.40  0   C
+ATOM     4588    C   CG .  GLU   C .   59 ?   59.879  61.018  10.009  0.00  0   C
+ATOM     4586    O    O .  GLU   C .   59 ?   60.890  64.044  10.965  0.00  0   C
+ATOM     4554    C   CB .  GLU   C .   55 ?   57.705  60.840   2.562  0.00  0   C
+ATOM     5356    O    O .  GLY   C .  156 ?   55.311  52.499   7.563 -3.62  0   C
+ATOM     5376    C   CG .  ARG   C .  159 ?   54.486  53.056   3.655  0.00  0   C
+ATOM     5259    C  CD2 .  LEU   C .  143 ?   60.391  50.436  19.544  0.00  0   C
+ATOM     4346    C  CE2 .  TYR   C .   26 ?   59.090  48.126  15.277  0.00  0   C
+ATOM     4347    C   CZ .  TYR   C .   26 ?   59.971  47.200  15.806  0.00  0   C
+ATOM     4345    C  CE1 .  TYR   C .   26 ?   61.109  46.769  15.049  0.00  0   C
+ATOM     4790    C  CG2 .  ILE   C .   86 ?   65.267  59.719  11.684  0.00  0   C
+ATOM     5343    C   CA .  PHE   C .  155 ?   57.162  53.520  12.244  0.00  0   C
+ATOM     5345    O    O .  PHE   C .  155 ?   57.545  52.974   9.992 -1.07  0   C
+ATOM     4476    O    O .  ALA   C .   42 ?   68.283  54.987  14.590  0.00  0   C
+ATOM     4497    O    O .  THR   C .   45 ?   65.625  53.907   4.664 -2.55  0   C
+ATOM     4368    C  CG2 .  VAL   C .   29 ?   63.667  51.380  10.691  0.00  0   C
+ATOM     5346    C   CB .  PHE   C .  155 ?   57.304  52.068  12.736  0.00  0   C
+ATOM     5353    N    N .  GLY   C .  156 ?   55.685  54.235  10.437  0.00  0   C
+ATOM     5330    C   CA .  ALA   C .  153 ?   56.928  56.348  17.874  0.00  0   C
+ATOM     5325    O    O .  VAL   C .  152 ?   57.290  57.718  20.233  0.00  0   C
+ATOM     4589    C   CD .  GLU   C .   59 ?   60.082  59.588   9.746  0.00  0   C
+ATOM     5339    C   CG .  ASP   C .  154 ?   54.313  57.558  12.649  0.00  0   C
+ATOM     4787    O    O .  ILE   C .   86 ?   67.579  57.024  11.540  0.00  0   C
+ATOM     4532    O    O .  GLU   C .   52 ?   60.629  60.058   1.220 -1.07  0   C
+ATOM     4563    C   CB .  PHE   C .   56 ?   62.803  60.407   3.827  0.00  0   C
+ATOM     4555    C   CG .  GLU   C .   55 ?   56.341  60.714   3.218  0.00  0   C
+ATOM     4557    O  OE1 .  GLU   C .   55 ?   54.968  62.335   4.361  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket1_env_atm.cif b/tests/reference_output/123abc_out/pocket1_env_atm.cif
new file mode 100644
index 00000000..86229201
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket1_env_atm.cif
@@ -0,0 +1,233 @@
+data_pocket1_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4309    C   CA .  LEU   C .   21 ?   65.825  45.363  13.662  0.00  0   C
+ATOM     4310    C    C .  LEU   C .   21 ?   64.536  44.614  13.361  0.00  0   C
+ATOM     4312    C   CB .  LEU   C .   21 ?   65.502  46.661  14.421  0.00  0   C
+ATOM     4313    C   CG .  LEU   C .   21 ?   66.698  47.490  14.883  0.00  0   C
+ATOM     4314    C  CD1 .  LEU   C .   21 ?   66.372  48.924  15.249  0.00  0   C
+ATOM     4315    C  CD2 .  LEU   C .   21 ?   67.339  46.763  16.058  0.00  0   C
+ATOM     4316    N    N .  GLY   C .   22 ?   64.012  43.884  14.345 -6.98  0   C
+ATOM     4317    C   CA .  GLY   C .   22 ?   62.747  43.150  14.231  0.00  0   C
+ATOM     4334    C   CD .  GLN   C .   25 ?   58.140  44.074  14.570  0.00  0   C
+ATOM     4335    O  OE1 .  GLN   C .   25 ?   58.998  43.247  14.898 -4.69  0   C
+ATOM     4336    N  NE2 .  GLN   C .   25 ?   57.317  44.634  15.447 -3.70  0   C
+ATOM     4338    C   CA .  TYR   C .   26 ?   60.002  48.078  10.730  0.00  0   C
+ATOM     4340    O    O .  TYR   C .   26 ?   60.592  49.665   9.045 -3.21  0   C
+ATOM     4341    C   CB .  TYR   C .   26 ?   60.784  48.778  11.861  0.00  0   C
+ATOM     4342    C   CG .  TYR   C .   26 ?   60.508  48.226  13.248  0.00  0   C
+ATOM     4343    C  CD1 .  TYR   C .   26 ?   61.357  47.296  13.808  0.00  0   C
+ATOM     4344    C  CD2 .  TYR   C .   26 ?   59.377  48.648  13.987  0.00  0   C
+ATOM     4345    C  CE1 .  TYR   C .   26 ?   61.109  46.769  15.049  0.00  0   C
+ATOM     4346    C  CE2 .  TYR   C .   26 ?   59.090  48.126  15.277  0.00  0   C
+ATOM     4347    C   CZ .  TYR   C .   26 ?   59.971  47.200  15.806  0.00  0   C
+ATOM     4348    O   OH .  TYR   C .   26 ?   59.736  46.661  17.066 -2.14  0   C
+ATOM     4366    C   CB .  VAL   C .   29 ?   64.687  50.461  11.321  0.00  0   C
+ATOM     4367    C  CG1 .  VAL   C .   29 ?   65.278  51.087  12.687  0.00  0   C
+ATOM     4368    C  CG2 .  VAL   C .   29 ?   63.667  51.380  10.691  0.00  0   C
+ATOM     4474    C   CA .  ALA   C .   42 ?   68.331  52.880  15.676  0.00  0   C
+ATOM     4475    C    C .  ALA   C .   42 ?   68.451  53.776  14.487  0.00  0   C
+ATOM     4476    O    O .  ALA   C .   42 ?   68.283  54.987  14.590  0.00  0   C
+ATOM     4477    C   CB .  ALA   C .   42 ?   66.815  52.711  16.102  0.00  0   C
+ATOM     4478    N    N .  VAL   C .   43 ?   68.686  53.184  13.337  0.00  0   C
+ATOM     4479    C   CA .  VAL   C .   43 ?   68.854  53.984  12.121  0.00  0   C
+ATOM     4480    C    C .  VAL   C .   43 ?   67.829  53.673  11.024  0.00  0   C
+ATOM     4485    N    N .  LYS   C .   44 ?   66.985  54.643  10.662  0.00  0   C
+ATOM     4486    C   CA .  LYS   C .   44 ?   66.141  54.548   9.456  0.00  0   C
+ATOM     4489    C   CB .  LYS   C .   44 ?   64.904  55.444   9.602  0.00  0   C
+ATOM     4490    C   CG .  LYS   C .   44 ?   63.734  55.094   8.667  0.00  0   C
+ATOM     4491    C   CD .  LYS   C .   44 ?   62.464  55.863   8.961  0.00  0   C
+ATOM     4492    C   CE .  LYS   C .   44 ?   61.398  55.419   7.935  0.00  0   C
+ATOM     4493    N   NZ .  LYS   C .   44 ?   59.948  55.800   8.159  0.00  0   C
+ATOM     4496    C    C .  THR   C .   45 ?   66.704  54.505   4.719  0.00  0   C
+ATOM     4497    O    O .  THR   C .   45 ?   65.625  53.907   4.664 -2.55  0   C
+ATOM     4505    C   CB .  LEU   C .   46 ?   65.738  56.785   2.407  0.00  0   C
+ATOM     4507    C  CD1 .  LEU   C .   46 ?   63.457  56.650   1.429  0.00  0   C
+ATOM     4530    C   CA .  GLU   C .   52 ?   59.974  58.619  -0.607  0.00  0   C
+ATOM     4531    C    C .  GLU   C .   52 ?   60.889  59.675   0.070  0.00  0   C
+ATOM     4532    O    O .  GLU   C .   52 ?   60.629  60.058   1.220 -1.07  0   C
+ATOM     4533    C   CB .  GLU   C .   52 ?   60.007  57.267   0.138  0.00  0   C
+ATOM     4551    C   CA .  GLU   C .   55 ?   58.464  62.142   2.868  0.00  0   C
+ATOM     4552    C    C .  GLU   C .   55 ?   59.443  61.938   4.041  0.00  0   C
+ATOM     4553    O    O .  GLU   C .   55 ?   59.074  62.152   5.210 -0.40  0   C
+ATOM     4554    C   CB .  GLU   C .   55 ?   57.705  60.840   2.562  0.00  0   C
+ATOM     4555    C   CG .  GLU   C .   55 ?   56.341  60.714   3.218  0.00  0   C
+ATOM     4556    C   CD .  GLU   C .   55 ?   55.575  62.043   3.296  0.00  0   C
+ATOM     4557    O  OE1 .  GLU   C .   55 ?   54.968  62.335   4.361  0.00  0   C
+ATOM     4559    N    N .  PHE   C .   56 ?   60.677  61.556   3.690  0.00  0   C
+ATOM     4560    C   CA .  PHE   C .   56 ?   61.727  61.139   4.612  0.00  0   C
+ATOM     4563    C   CB .  PHE   C .   56 ?   62.803  60.407   3.827  0.00  0   C
+ATOM     4564    C   CG .  PHE   C .   56 ?   63.829  59.722   4.676  0.00  0   C
+ATOM     4565    C  CD1 .  PHE   C .   56 ?   63.711  58.360   4.956  0.00  0   C
+ATOM     4567    C  CE1 .  PHE   C .   56 ?   64.665  57.708   5.732  0.00  0   C
+ATOM     4581    O    O .  LYS   C .   58 ?   59.033  65.956   8.597  0.00  0   C
+ATOM     4583    N    N .  GLU   C .   59 ?   59.754  64.014   7.713 -1.09  0   C
+ATOM     4584    C   CA .  GLU   C .   59 ?   59.760  63.312   8.983  0.00  0   C
+ATOM     4585    C    C .  GLU   C .   59 ?   61.012  63.718   9.801  0.00  0   C
+ATOM     4586    O    O .  GLU   C .   59 ?   60.890  64.044  10.965  0.00  0   C
+ATOM     4587    C   CB .  GLU   C .   59 ?   59.660  61.810   8.754  0.00  0   C
+ATOM     4588    C   CG .  GLU   C .   59 ?   59.879  61.018  10.009  0.00  0   C
+ATOM     4589    C   CD .  GLU   C .   59 ?   60.082  59.588   9.746  0.00  0   C
+ATOM     4590    O  OE1 .  GLU   C .   59 ?   60.143  59.180   8.562  0.00  0   C
+ATOM     4591    O  OE2 .  GLU   C .   59 ?   60.141  58.852  10.727 -1.07  0   C
+ATOM     4604    C    C .  VAL   C .   62 ?   59.706  66.684  13.538  0.00  0   C
+ATOM     4606    C   CB .  VAL   C .   62 ?   57.804  66.325  11.964  0.00  0   C
+ATOM     4607    C  CG1 .  VAL   C .   62 ?   56.843  66.361  13.193  0.00  0   C
+ATOM     4608    C  CG2 .  VAL   C .   62 ?   57.086  66.805  10.673  0.00  0   C
+ATOM     4609    N    N .  MET   C .   63 ?   60.563  65.681  13.428  0.00  0   C
+ATOM     4613    C   CB .  MET   C .   63 ?   61.901  63.786  14.236  0.00  0   C
+ATOM     4614    C   CG .  MET   C .   63 ?   60.952  62.629  14.053  0.00  0   C
+ATOM     4615    S   SD .  MET   C .   63 ?   61.859  61.128  13.673  0.00  0   C
+ATOM     4616    C   CE .  MET   C .   63 ?   61.818  61.384  11.995  0.00  0   C
+ATOM     4639    C   CB .  ILE   C .   66 ?   58.639  66.208  18.869  0.00  0   C
+ATOM     4640    C  CG1 .  ILE   C .   66 ?   58.912  65.273  17.720  0.00  0   C
+ATOM     4642    C  CD1 .  ILE   C .   66 ?   57.564  64.926  16.918  0.00  0   C
+ATOM     4674    C   CA .  LEU   C .   71 ?   58.528  60.228  22.492  0.00  0   C
+ATOM     4675    C    C .  LEU   C .   71 ?   59.922  59.793  22.078  0.00  0   C
+ATOM     4677    C   CB .  LEU   C .   71 ?   58.112  61.528  21.791  0.00  0   C
+ATOM     4678    C   CG .  LEU   C .   71 ?   56.577  61.697  21.797  0.00  0   C
+ATOM     4680    C  CD2 .  LEU   C .   71 ?   55.947  61.004  20.573  0.00  0   C
+ATOM     4681    N    N .  VAL   C .   72 ?   60.009  58.893  21.100  0.00  0   C
+ATOM     4683    C    C .  VAL   C .   72 ?   62.252  59.595  20.196  0.00  0   C
+ATOM     4684    O    O .  VAL   C .   72 ?   61.863  60.416  19.355 -5.36  0   C
+ATOM     4685    C   CB .  VAL   C .   72 ?   61.147  57.312  19.529  0.00  0   C
+ATOM     4686    C  CG1 .  VAL   C .   72 ?   60.468  57.953  18.334  0.00  0   C
+ATOM     4687    C  CG2 .  VAL   C .   72 ?   62.471  56.742  19.102  0.00  0   C
+ATOM     4786    C    C .  ILE   C .   86 ?   67.749  58.236  11.640  0.00  0   C
+ATOM     4787    O    O .  ILE   C .   86 ?   67.579  57.024  11.540  0.00  0   C
+ATOM     4788    C   CB .  ILE   C .   86 ?   65.914  59.237  10.348  0.00  0   C
+ATOM     4790    C  CG2 .  ILE   C .   86 ?   65.267  59.719  11.684  0.00  0   C
+ATOM     4800    N    N .  THR   C .   88 ?   67.723  57.504  15.818  0.00  0   C
+ATOM     4804    C   CB .  THR   C .   88 ?   65.559  57.569  17.104  0.00  0   C
+ATOM     4805    O  OG1 .  THR   C .   88 ?   65.292  56.165  17.041  0.00  0   C
+ATOM     4806    C  CG2 .  THR   C .   88 ?   64.918  58.267  15.934  0.00  0   C
+ATOM     4809    C    C .  GLU   C .   89 ?   67.131  54.920  20.346  0.00  0   C
+ATOM     4810    O    O .  GLU   C .   89 ?   66.226  54.641  19.567  0.00  0   C
+ATOM     4817    C   CA .  PHE   C .   90 ?   67.450  52.586  20.886  0.00  0   C
+ATOM     4818    C    C .  PHE   C .   90 ?   66.693  52.151  22.165  0.00  0   C
+ATOM     4820    C   CB .  PHE   C .   90 ?   68.719  51.763  20.661  0.00  0   C
+ATOM     4821    C   CG .  PHE   C .   90 ?   68.478  50.271  20.568  0.00  0   C
+ATOM     4822    C  CD1 .  PHE   C .   90 ?   68.357  49.652  19.357  0.00  0   C
+ATOM     4824    C  CE1 .  PHE   C .   90 ?   68.165  48.287  19.279  0.00  0   C
+ATOM     4825    C  CE2 .  PHE   C .   90 ?   68.168  48.136  21.643  0.00  0   C
+ATOM     4826    C   CZ .  PHE   C .   90 ?   68.029  47.527  20.408  0.00  0   C
+ATOM     4827    N    N .  MET   C .   91 ?   65.600  51.395  21.975  0.00  0   C
+ATOM     4828    C   CA .  MET   C .   91 ?   64.687  51.072  23.087  0.00  0   C
+ATOM     4829    C    C .  MET   C .   91 ?   64.825  49.585  23.311  0.00  0   C
+ATOM     4830    O    O .  MET   C .   91 ?   64.488  48.834  22.426  0.00  0   C
+ATOM     4831    C   CB .  MET   C .   91 ?   63.247  51.450  22.726  0.00  0   C
+ATOM     4832    C   CG .  MET   C .   91 ?   63.058  52.948  22.613  0.00  0   C
+ATOM     4837    C    C .  THR   C .   92 ?   64.810  46.729  24.429  0.00  0   C
+ATOM     4838    O    O .  THR   C .   92 ?   65.169  45.657  23.913  0.00  0   C
+ATOM     4843    C   CA .  TYR   C .   93 ?   62.583  45.894  24.767  0.00  0   C
+ATOM     4844    C    C .  TYR   C .   93 ?   61.651  45.780  23.573  0.00  0   C
+ATOM     4845    O    O .  TYR   C .   93 ?   60.677  45.046  23.639 -4.02  0   C
+ATOM     4846    C   CB .  TYR   C .   93 ?   61.822  45.842  26.120  0.00  0   C
+ATOM     4847    C   CG .  TYR   C .   93 ?   62.708  45.399  27.251  0.00  0   C
+ATOM     4849    C  CD2 .  TYR   C .   93 ?   62.771  44.062  27.626  0.00  0   C
+ATOM     4851    C  CE2 .  TYR   C .   93 ?   63.623  43.640  28.650  0.00  0   C
+ATOM     4854    N    N .  GLY   C .   94 ?   61.926  46.515  22.505 -1.09  0   C
+ATOM     4855    C   CA .  GLY   C .   94 ?   61.148  46.414  21.286  0.00  0   C
+ATOM     4856    C    C .  GLY   C .   94 ?   59.784  47.035  21.343  0.00  0   C
+ATOM     4858    N    N .  ASN   C .   95 ?   58.837  46.563  20.532 -2.19  0   C
+ATOM     4861    O    O .  ASN   C .   95 ?   56.724  45.626  22.065  0.00  0   C
+ATOM     4863    C   CG .  ASN   C .   95 ?   56.450  45.916  18.682  0.00  0   C
+ATOM     4864    O  OD1 .  ASN   C .   95 ?   57.197  45.110  18.091 -1.07  0   C
+ATOM     4883    C   CA .  ASP   C .   98 ?   54.984  42.071  21.363  0.00  0   C
+ATOM     4884    C    C .  ASP   C .   98 ?   55.443  42.017  22.812  0.00  0   C
+ATOM     4885    O    O .  ASP   C .   98 ?   55.375  40.977  23.443  0.00  0   C
+ATOM     4886    C   CB .  ASP   C .   98 ?   56.203  41.956  20.500  0.00  0   C
+ATOM     4887    C   CG .  ASP   C .   98 ?   55.860  41.893  19.062  0.00  0   C
+ATOM     4889    O  OD2 .  ASP   C .   98 ?   56.786  42.248  18.314 -0.81  0   C
+ATOM     4890    N    N .  TYR   C .   99 ?   55.885  43.129  23.365 -2.19  0   C
+ATOM     4891    C   CA .  TYR   C .   99 ?   56.204  43.137  24.766  0.00  0   C
+ATOM     4892    C    C .  TYR   C .   99 ?   55.017  42.706  25.685  0.00  0   C
+ATOM     4893    O    O .  TYR   C .   99 ?   55.173  41.873  26.595  0.00  0   C
+ATOM     4894    C   CB .  TYR   C .   99 ?   56.726  44.500  25.132  0.00  0   C
+ATOM     4895    C   CG .  TYR   C .   99 ?   57.096  44.639  26.581  0.00  0   C
+ATOM     4896    C  CD1 .  TYR   C .   99 ?   58.352  44.217  27.023  0.00  0   C
+ATOM     4898    C  CE1 .  TYR   C .   99 ?   58.734  44.320  28.340  0.00  0   C
+ATOM     4900    C   CZ .  TYR   C .   99 ?   57.871  44.894  29.252  0.00  0   C
+ATOM     4922    C   CA .  GLU   C .  102 ?   55.431  37.971  25.671  0.00  0   C
+ATOM     4923    C    C .  GLU   C .  102 ?   55.803  38.136  27.151  0.00  0   C
+ATOM     4924    O    O .  GLU   C .  102 ?   56.618  37.405  27.670 -1.21  0   C
+ATOM     4925    C   CB .  GLU   C .  102 ?   56.670  38.222  24.775  0.00  0   C
+ATOM     4927    C   CD .  GLU   C .  102 ?   57.337  38.298  22.330  0.00  0   C
+ATOM     4928    O  OE1 .  GLU   C .  102 ?   58.396  38.729  22.754 -0.95  0   C
+ATOM     4929    O  OE2 .  GLU   C .  102 ?   57.083  38.222  21.105 -0.54  0   C
+ATOM     4930    N    N .  CYS   C .  103 ?   55.219  39.097  27.827  0.00  0   C
+ATOM     4931    C   CA .  CYS   C .  103 ?   55.713  39.474  29.139  0.00  0   C
+ATOM     4934    C   CB .  CYS   C .  103 ?   55.275  40.917  29.497  0.00  0   C
+ATOM     5123    C   CG .  LEU   C .  127 ?   52.817  64.233  19.845  0.00  0   C
+ATOM     5124    C  CD1 .  LEU   C .  127 ?   52.412  62.880  19.111  0.00  0   C
+ATOM     5125    C  CD2 .  LEU   C .  127 ?   53.933  64.923  19.034  0.00  0   C
+ATOM     5162    C   CA .  PHE   C .  132 ?   50.825  67.783  15.847  0.00  0   C
+ATOM     5165    C   CB .  PHE   C .  132 ?   52.152  67.148  16.265  0.00  0   C
+ATOM     5166    C   CG .  PHE   C .  132 ?   53.337  68.020  16.020  0.00  0   C
+ATOM     5167    C  CD1 .  PHE   C .  132 ?   54.011  68.601  17.071  0.00  0   C
+ATOM     5168    C  CD2 .  PHE   C .  132 ?   53.775  68.288  14.726  0.00  0   C
+ATOM     5170    C  CE2 .  PHE   C .  132 ?   54.886  69.135  14.503  0.00  0   C
+ATOM     5172    N    N .  ILE   C .  133 ?   49.469  65.974  14.990 -3.28  0   C
+ATOM     5174    C    C .  ILE   C .  133 ?   49.338  63.641  14.747  0.00  0   C
+ATOM     5175    O    O .  ILE   C .  133 ?   50.155  63.679  13.849 -1.07  0   C
+ATOM     5180    N    N .  HIS   C .  134 ?   49.159  62.560  15.511  0.00  0   C
+ATOM     5181    C   CA .  HIS   C .  134 ?   49.968  61.358  15.298  0.00  0   C
+ATOM     5182    C    C .  HIS   C .  134 ?   49.471  60.618  14.035  0.00  0   C
+ATOM     5183    O    O .  HIS   C .  134 ?   50.262  60.307  13.190  0.00  0   C
+ATOM     5184    C   CB .  HIS   C .  134 ?   49.966  60.452  16.557  0.00  0   C
+ATOM     5185    C   CG .  HIS   C .  134 ?   50.894  59.284  16.450  0.00  0   C
+ATOM     5186    N  ND1 .  HIS   C .  134 ?   50.716  58.287  15.523  0.00  0   C
+ATOM     5187    C  CD2 .  HIS   C .  134 ?   52.038  58.986  17.107  0.00  0   C
+ATOM     5188    C  CE1 .  HIS   C .  134 ?   51.679  57.389  15.644  0.00  0   C
+ATOM     5189    N  NE2 .  HIS   C .  134 ?   52.489  57.786  16.607  0.00  0   C
+ATOM     5257    C   CG .  LEU   C .  143 ?   59.891  51.727  20.024  0.00  0   C
+ATOM     5258    C  CD1 .  LEU   C .  143 ?   60.801  52.853  19.522  0.00  0   C
+ATOM     5259    C  CD2 .  LEU   C .  143 ?   60.391  50.436  19.544  0.00  0   C
+ATOM     5324    C    C .  VAL   C .  152 ?   56.357  56.927  20.160  0.00  0   C
+ATOM     5325    O    O .  VAL   C .  152 ?   57.290  57.718  20.233  0.00  0   C
+ATOM     5327    C  CG1 .  VAL   C .  152 ?   53.471  58.150  20.325  0.00  0   C
+ATOM     5329    N    N .  ALA   C .  153 ?   56.140  56.186  19.075  0.00  0   C
+ATOM     5330    C   CA .  ALA   C .  153 ?   56.928  56.348  17.874  0.00  0   C
+ATOM     5331    C    C .  ALA   C .  153 ?   55.953  56.313  16.712  0.00  0   C
+ATOM     5332    O    O .  ALA   C .  153 ?   54.761  56.347  16.907  0.00  0   C
+ATOM     5333    C   CB .  ALA   C .  153 ?   57.973  55.244  17.737  0.00  0   C
+ATOM     5334    N    N .  ASP   C .  154 ?   56.468  56.249  15.507  0.00  0   C
+ATOM     5335    C   CA .  ASP   C .  154 ?   55.632  56.206  14.371  0.00  0   C
+ATOM     5336    C    C .  ASP   C .  154 ?   56.487  55.557  13.330  0.00  0   C
+ATOM     5337    O    O .  ASP   C .  154 ?   57.341  56.209  12.768 -1.07  0   C
+ATOM     5338    C   CB .  ASP   C .  154 ?   55.209  57.618  13.892  0.00  0   C
+ATOM     5339    C   CG .  ASP   C .  154 ?   54.313  57.558  12.649  0.00  0   C
+ATOM     5340    O  OD1 .  ASP   C .  154 ?   54.160  56.484  12.072 -0.40  0   C
+ATOM     5341    O  OD2 .  ASP   C .  154 ?   53.714  58.561  12.241 -0.14  0   C
+ATOM     5342    N    N .  PHE   C .  155 ?   56.245  54.285  13.069  0.00  0   C
+ATOM     5343    C   CA .  PHE   C .  155 ?   57.162  53.520  12.244  0.00  0   C
+ATOM     5344    C    C .  PHE   C .  155 ?   56.801  53.559  10.785  0.00  0   C
+ATOM     5345    O    O .  PHE   C .  155 ?   57.545  52.974   9.992 -1.07  0   C
+ATOM     5346    C   CB .  PHE   C .  155 ?   57.304  52.068  12.736  0.00  0   C
+ATOM     5347    C   CG .  PHE   C .  155 ?   57.674  51.960  14.215  0.00  0   C
+ATOM     5349    C  CD2 .  PHE   C .  155 ?   58.617  52.809  14.766  0.00  0   C
+ATOM     5350    C  CE1 .  PHE   C .  155 ?   57.402  50.907  16.384  0.00  0   C
+ATOM     5351    C  CE2 .  PHE   C .  155 ?   58.958  52.743  16.096  0.00  0   C
+ATOM     5352    C   CZ .  PHE   C .  155 ?   58.346  51.781  16.925  0.00  0   C
+ATOM     5353    N    N .  GLY   C .  156 ?   55.685  54.235  10.437  0.00  0   C
+ATOM     5354    C   CA .  GLY   C .  156 ?   55.185  54.289   9.070  0.00  0   C
+ATOM     5355    C    C .  GLY   C .  156 ?   54.848  52.901   8.598  0.00  0   C
+ATOM     5356    O    O .  GLY   C .  156 ?   55.311  52.499   7.563 -3.62  0   C
+ATOM     5376    C   CG .  ARG   C .  159 ?   54.486  53.056   3.655  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket1_vert.pqr b/tests/reference_output/123abc_out/pocket1_vert.pqr
new file mode 100644
index 00000000..b0b9ac7a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket1_vert.pqr
@@ -0,0 +1,215 @@
+ATOM      1    C STP     1      54.296  62.485  15.067    0.00     4.48
+ATOM      2    C STP     1      53.679  64.691  14.007    0.00     3.67
+ATOM      3    C STP     1      54.133  63.784  14.934    0.00     4.12
+ATOM      4    C STP     1      61.690  55.737  14.834    0.00     4.25
+ATOM      5    C STP     1      54.546  64.893  15.281    0.00     3.43
+ATOM      6    C STP     1      54.389  62.279  15.091    0.00     4.52
+ATOM      7    C STP     1      54.077  63.697  15.105    0.00     4.12
+ATOM      8    C STP     1      53.180  63.771  15.741    0.00     3.57
+ATOM      9    C STP     1      54.142  63.034  15.217    0.00     4.26
+ATOM     10    C STP     1      62.704  53.958  14.486    0.00     4.25
+ATOM     11    C STP     1      62.048  51.371  14.525    0.00     3.73
+ATOM     12    C STP     1      55.310  61.466  16.498    0.00     4.15
+ATOM     13    C STP     1      55.656  61.137  16.298    0.00     4.29
+ATOM     14    C STP     1      55.364  62.203  17.313    0.00     3.52
+ATOM     15    C STP     1      58.627  61.647  18.159    0.00     3.66
+ATOM     16    C STP     1      58.630  61.653  18.171    0.00     3.66
+ATOM     17    O STP     1      53.674  61.976  14.170    0.00     3.92
+ATOM     18    O STP     1      53.283  60.958  14.623    0.00     3.41
+ATOM     19    O STP     1      54.436  62.308  14.801    0.00     4.60
+ATOM     20    C STP     1      54.458  62.208  14.919    0.00     4.59
+ATOM     21    C STP     1      54.730  61.959  15.034    0.00     4.51
+ATOM     22    C STP     1      56.035  62.015  13.884    0.00     4.47
+ATOM     23    O STP     1      54.576  62.541  14.369    0.00     4.59
+ATOM     24    C STP     1      55.268  62.665  11.079    0.00     4.54
+ATOM     25    C STP     1      60.399  40.081  27.471    0.00     4.64
+ATOM     26    C STP     1      60.256  56.336   4.114    0.00     4.09
+ATOM     27    C STP     1      61.967  55.699  13.525    0.00     4.59
+ATOM     28    C STP     1      62.491  55.187  13.517    0.00     4.61
+ATOM     29    C STP     1      62.469  55.074  13.529    0.00     4.64
+ATOM     30    C STP     1      62.405  55.187  13.547    0.00     4.64
+ATOM     31    C STP     1      61.617  51.160  14.625    0.00     3.43
+ATOM     32    C STP     1      62.890  53.449  15.078    0.00     4.12
+ATOM     33    O STP     1      60.731  41.159  25.316    0.00     4.23
+ATOM     34    C STP     1      60.369  56.193   4.060    0.00     4.08
+ATOM     35    C STP     1      56.526  61.913  13.749    0.00     4.49
+ATOM     36    C STP     1      59.228  61.669  17.140    0.00     3.66
+ATOM     37    C STP     1      58.225  59.962  13.840    0.00     3.82
+ATOM     38    C STP     1      58.383  59.740  15.095    0.00     4.00
+ATOM     39    C STP     1      56.577  61.868  13.309    0.00     4.50
+ATOM     40    O STP     1      64.749  45.269  19.945    0.00     4.01
+ATOM     41    O STP     1      60.316  43.286  19.285    0.00     3.81
+ATOM     42    C STP     1      59.437  40.350  27.729    0.00     4.08
+ATOM     43    C STP     1      58.782  40.464  27.166    0.00     3.78
+ATOM     44    O STP     1      58.413  59.616  13.998    0.00     3.78
+ATOM     45    O STP     1      58.571  59.356  14.623    0.00     3.85
+ATOM     46    O STP     1      61.734  55.916  13.763    0.00     4.51
+ATOM     47    O STP     1      61.673  55.612  13.285    0.00     4.40
+ATOM     48    O STP     1      59.591  41.663  24.657    0.00     3.70
+ATOM     49    O STP     1      59.118  42.014  23.372    0.00     3.42
+ATOM     50    C STP     1      58.856  40.429  27.000    0.00     3.82
+ATOM     51    C STP     1      58.969  40.921  25.604    0.00     3.64
+ATOM     52    C STP     1      60.504  40.078  26.704    0.00     4.68
+ATOM     53    C STP     1      61.914  51.491  13.996    0.00     3.63
+ATOM     54    C STP     1      58.474  61.214  17.627    0.00     3.89
+ATOM     55    C STP     1      58.849  61.249  17.029    0.00     3.90
+ATOM     56    C STP     1      58.470  59.733  15.331    0.00     4.02
+ATOM     57    C STP     1      57.409  60.524  16.415    0.00     4.43
+ATOM     58    C STP     1      57.636  60.564  16.144    0.00     4.43
+ATOM     59    C STP     1      58.009  60.149  15.733    0.00     4.20
+ATOM     60    O STP     1      59.256  58.684  14.851    0.00     3.76
+ATOM     61    O STP     1      59.984  56.539  15.114    0.00     3.55
+ATOM     62    C STP     1      61.255  57.042  14.329    0.00     4.18
+ATOM     63    O STP     1      60.920  57.245  14.367    0.00     4.05
+ATOM     64    O STP     1      61.257  56.840  14.305    0.00     4.25
+ATOM     65    C STP     1      61.378  56.182  14.443    0.00     4.37
+ATOM     66    C STP     1      60.443  56.146  14.980    0.00     3.81
+ATOM     67    C STP     1      61.626  55.808  14.854    0.00     4.25
+ATOM     68    C STP     1      60.572  55.993  15.133    0.00     3.75
+ATOM     69    C STP     1      61.659  55.773  14.912    0.00     4.23
+ATOM     70    C STP     1      61.701  55.581  15.331    0.00     4.02
+ATOM     71    C STP     1      61.970  56.158  15.538    0.00     3.65
+ATOM     72    C STP     1      62.880  51.138  16.182    0.00     4.24
+ATOM     73    C STP     1      64.738  50.428  18.370    0.00     3.83
+ATOM     74    C STP     1      55.726  62.535  10.776    0.00     4.48
+ATOM     75    O STP     1      60.427  43.622  19.010    0.00     3.67
+ATOM     76    O STP     1      60.640  43.211  18.915    0.00     4.02
+ATOM     77    O STP     1      60.432  43.199  18.383    0.00     3.77
+ATOM     78    O STP     1      61.132  42.829  18.728    0.00     4.40
+ATOM     79    O STP     1      59.375  40.599  19.974    0.00     3.49
+ATOM     80    O STP     1      60.687  41.851  20.492    0.00     4.48
+ATOM     81    O STP     1      59.119  42.145  22.437    0.00     3.51
+ATOM     82    O STP     1      60.244  42.521  20.463    0.00     4.08
+ATOM     83    O STP     1      59.918  42.889  20.425    0.00     3.83
+ATOM     84    O STP     1      59.857  42.923  20.619    0.00     3.78
+ATOM     85    C STP     1      63.871  45.645  18.167    0.00     4.21
+ATOM     86    C STP     1      58.457  40.874  26.114    0.00     3.47
+ATOM     87    C STP     1      58.560  40.555  27.094    0.00     3.67
+ATOM     88    C STP     1      58.600  40.535  26.911    0.00     3.69
+ATOM     89    C STP     1      55.726  60.205  16.763    0.00     3.90
+ATOM     90    C STP     1      55.429  59.788  16.648    0.00     3.51
+ATOM     91    C STP     1      55.522  59.841  17.205    0.00     3.59
+ATOM     92    O STP     1      64.164  54.829  13.465    0.00     3.98
+ATOM     93    O STP     1      64.449  55.467  13.388    0.00     3.81
+ATOM     94    O STP     1      61.577  42.827  18.579    0.00     4.51
+ATOM     95    O STP     1      62.712  44.049  18.271    0.00     4.14
+ATOM     96    C STP     1      62.606  50.707  15.883    0.00     4.18
+ATOM     97    C STP     1      62.624  50.699  15.920    0.00     4.20
+ATOM     98    C STP     1      64.183  47.712  18.496    0.00     4.10
+ATOM     99    C STP     1      63.994  47.608  18.445    0.00     4.20
+ATOM    100    C STP     1      64.557  49.531  18.617    0.00     3.87
+ATOM    101    O STP     1      64.511  49.713  18.607    0.00     3.92
+ATOM    102    C STP     1      64.330  47.013  18.788    0.00     4.07
+ATOM    103    C STP     1      64.324  46.989  18.793    0.00     4.08
+ATOM    104    O STP     1      64.629  46.018  19.959    0.00     3.75
+ATOM    105    O STP     1      64.763  45.881  20.283    0.00     3.66
+ATOM    106    O STP     1      64.198  51.696  18.543    0.00     3.72
+ATOM    107    O STP     1      63.737  53.117  17.673    0.00     3.48
+ATOM    108    C STP     1      62.888  53.149  16.179    0.00     3.95
+ATOM    109    C STP     1      62.263  54.222  16.481    0.00     3.64
+ATOM    110    O STP     1      60.044  57.879   5.099    0.00     3.70
+ATOM    111    O STP     1      59.376  58.754   5.265    0.00     3.41
+ATOM    112    O STP     1      57.036  57.538   9.418    0.00     3.62
+ATOM    113    O STP     1      59.258  58.177   4.931    0.00     3.87
+ATOM    114    O STP     1      56.555  57.916   9.364    0.00     3.89
+ATOM    115    O STP     1      56.175  58.261   8.982    0.00     4.09
+ATOM    116    O STP     1      56.971  60.087  11.935    0.00     3.61
+ATOM    117    C STP     1      57.680  60.606  13.242    0.00     3.93
+ATOM    118    C STP     1      56.740  61.689  13.060    0.00     4.43
+ATOM    119    C STP     1      57.859  62.795  12.322    0.00     3.55
+ATOM    120    C STP     1      55.742  62.532  10.790    0.00     4.47
+ATOM    121    C STP     1      55.981  62.310  11.647    0.00     4.42
+ATOM    122    C STP     1      57.240  62.441  12.628    0.00     3.98
+ATOM    123    C STP     1      56.647  61.876  13.010    0.00     4.49
+ATOM    124    C STP     1      55.615  62.473  10.815    0.00     4.58
+ATOM    125    C STP     1      55.692  62.514  10.787    0.00     4.51
+ATOM    126    C STP     1      55.601  62.471  10.776    0.00     4.58
+ATOM    127    O STP     1      58.855  58.445   5.157    0.00     3.71
+ATOM    128    O STP     1      59.246  58.150   4.917    0.00     3.89
+ATOM    129    O STP     1      59.260  58.116   4.902    0.00     3.91
+ATOM    130    O STP     1      59.304  57.953   4.838    0.00     4.01
+ATOM    131    O STP     1      56.771  55.756   5.638    0.00     4.06
+ATOM    132    C STP     1      62.014  50.449  16.085    0.00     3.82
+ATOM    133    C STP     1      62.089  50.407  16.085    0.00     3.85
+ATOM    134    C STP     1      62.238  50.427  16.051    0.00     3.95
+ATOM    135    C STP     1      62.284  50.513  16.015    0.00     4.01
+ATOM    136    C STP     1      62.334  50.534  16.009    0.00     4.04
+ATOM    137    C STP     1      62.281  50.494  16.022    0.00     4.00
+ATOM    138    C STP     1      62.616  50.670  15.982    0.00     4.21
+ATOM    139    C STP     1      62.880  51.137  16.185    0.00     4.24
+ATOM    140    C STP     1      62.880  51.227  16.245    0.00     4.21
+ATOM    141    C STP     1      64.227  50.507  18.282    0.00     4.04
+ATOM    142    C STP     1      64.086  51.042  18.373    0.00     3.92
+ATOM    143    C STP     1      63.675  48.085  18.367    0.00     4.21
+ATOM    144    O STP     1      64.235  49.820  18.536    0.00     4.02
+ATOM    145    C STP     1      62.602  48.545  17.639    0.00     3.48
+ATOM    146    C STP     1      62.261  50.406  16.067    0.00     3.95
+ATOM    147    C STP     1      62.660  50.393  16.141    0.00     4.09
+ATOM    148    O STP     1      62.477  44.597  17.343    0.00     3.44
+ATOM    149    C STP     1      63.762  45.705  18.101    0.00     4.18
+ATOM    150    O STP     1      63.504  45.449  18.088    0.00     4.09
+ATOM    151    C STP     1      63.559  48.005  18.233    0.00     4.20
+ATOM    152    C STP     1      63.517  47.997  18.233    0.00     4.18
+ATOM    153    C STP     1      63.801  46.894  18.168    0.00     4.12
+ATOM    154    C STP     1      63.796  47.427  18.198    0.00     4.19
+ATOM    155    C STP     1      63.808  47.406  18.128    0.00     4.14
+ATOM    156    C STP     1      62.638  57.564  13.119    0.00     3.69
+ATOM    157    C STP     1      62.823  56.758  12.859    0.00     4.02
+ATOM    158    C STP     1      62.926  56.692  12.845    0.00     4.00
+ATOM    159    C STP     1      60.830  54.679  12.236    0.00     3.85
+ATOM    160    O STP     1      60.357  54.480  11.330    0.00     3.46
+ATOM    161    O STP     1      60.294  54.858  11.498    0.00     3.49
+ATOM    162    O STP     1      64.687  54.612  13.716    0.00     3.72
+ATOM    163    O STP     1      64.644  54.690  13.625    0.00     3.78
+ATOM    164    C STP     1      62.240  55.114   4.449    0.00     3.60
+ATOM    165    C STP     1      60.989  53.871  11.916    0.00     3.86
+ATOM    166    C STP     1      60.863  53.715  11.601    0.00     3.76
+ATOM    167    C STP     1      61.889  51.599  13.828    0.00     3.61
+ATOM    168    C STP     1      62.462  54.839  13.402    0.00     4.56
+ATOM    169    C STP     1      60.659  52.184  12.098    0.00     3.42
+ATOM    170    C STP     1      60.653  52.908  11.838    0.00     3.57
+ATOM    171    C STP     1      60.627  52.880  11.764    0.00     3.56
+ATOM    172    C STP     1      62.579  54.842  13.546    0.00     4.62
+ATOM    173    C STP     1      62.821  54.767  13.541    0.00     4.51
+ATOM    174    C STP     1      62.631  54.651  13.677    0.00     4.55
+ATOM    175    O STP     1      56.911  57.553   9.345    0.00     3.70
+ATOM    176    O STP     1      56.910  57.554   9.344    0.00     3.70
+ATOM    177    O STP     1      56.907  57.557   9.345    0.00     3.70
+ATOM    178    O STP     1      56.508  57.712   9.497    0.00     3.69
+ATOM    179    C STP     1      57.497  60.047  17.244    0.00     3.79
+ATOM    180    C STP     1      57.398  60.498  16.430    0.00     4.42
+ATOM    181    C STP     1      57.277  60.450  16.467    0.00     4.35
+ATOM    182    C STP     1      57.453  60.392  16.373    0.00     4.35
+ATOM    183    C STP     1      57.372  60.339  16.390    0.00     4.28
+ATOM    184    O STP     1      56.718  59.674  10.781    0.00     3.52
+ATOM    185    O STP     1      56.577  58.585   9.972    0.00     3.65
+ATOM    186    O STP     1      55.933  59.755   8.811    0.00     4.26
+ATOM    187    C STP     1      56.015  59.888   9.074    0.00     4.13
+ATOM    188    O STP     1      56.420  58.276   9.445    0.00     3.90
+ATOM    189    O STP     1      56.380  58.276   9.344    0.00     3.95
+ATOM    190    O STP     1      56.570  58.289   9.751    0.00     3.74
+ATOM    191    O STP     1      56.528  58.182   9.593    0.00     3.83
+ATOM    192    O STP     1      56.704  57.935   9.478    0.00     3.77
+ATOM    193    O STP     1      56.548  58.027   9.438    0.00     3.88
+ATOM    194    O STP     1      64.829  55.574  13.463    0.00     3.66
+ATOM    195    O STP     1      64.899  55.604  13.497    0.00     3.61
+ATOM    196    O STP     1      64.864  55.561  13.476    0.00     3.64
+ATOM    197    O STP     1      64.592  55.700  13.284    0.00     3.70
+ATOM    198    C STP     1      64.367  56.538  12.911    0.00     3.53
+ATOM    199    O STP     1      59.565  57.695   4.363    0.00     4.07
+ATOM    200    C STP     1      60.203  57.869   4.101    0.00     3.64
+ATOM    201    O STP     1      59.474  57.443   4.311    0.00     4.21
+ATOM    202    O STP     1      59.553  57.581   4.404    0.00     4.17
+ATOM    203    O STP     1      59.697  57.396   4.304    0.00     4.18
+ATOM    204    O STP     1      59.674  57.526   4.382    0.00     4.16
+ATOM    205    C STP     1      57.736  56.360   4.100    0.00     4.66
+ATOM    206    C STP     1      58.013  56.612   4.148    0.00     4.53
+ATOM    207    C STP     1      56.419  56.757   5.456    0.00     4.55
+ATOM    208    O STP     1      56.291  57.906   6.692    0.00     4.47
+ATOM    209    O STP     1      58.398  57.961   5.209    0.00     3.97
+ATOM    210    O STP     1      58.417  58.508   5.352    0.00     3.71
+ATOM    211    O STP     1      55.559  59.734   8.153    0.00     4.64
+ATOM    212    O STP     1      56.404  59.954   7.276    0.00     4.03
+ATOM    213    O STP     1      56.425  59.812   7.144    0.00     4.03
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket20_atm.cif b/tests/reference_output/123abc_out/pocket20_atm.cif
new file mode 100644
index 00000000..b490b7cf
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket20_atm.cif
@@ -0,0 +1,66 @@
+data_pocket20_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    20:
+0  - Pocket Score                      : -0.0058
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    37
+3  - Mean alpha-sphere radius          : 3.7789
+4  - Mean alpha-sphere Solvent Acc.    : 0.4544
+5  - Mean B-factor of pocket residues  : 0.2229
+6  - Hydrophobicity Score              : 11.7857
+7  - Polarity Score                    :    10
+8  - Amino Acid based volume Score     : 4.4286
+9  - Pocket volume (Monte Carlo)       : 418.3302
+10  -Pocket volume (convex hull)       : 54.0760
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 7.4000
+13 - Number of apolar alpha sphere     :    10
+14 - Proportion of apolar alpha sphere : 0.2703
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1578    C   CA .  SER   A .  211 ?   28.519  31.580  13.536  0.00  0   A
+ATOM      729    N  NH2 .  ARG   A .  101 ?   29.744  27.079  13.417 -2.19  0   A
+ATOM     1582    O   OG .  SER   A .  211 ?   29.670  30.318  15.225  0.00  0   A
+ATOM     1531    O  OE1 .  GLU   A .  204 ?   23.660  27.646  12.432 -1.07  0   A
+ATOM     1572    O    O .  MET   A .  210 ?   27.392  30.484  11.286 -2.14  0   A
+ATOM     1589    C   CD .  PRO   A .  212 ?   25.953  32.242  14.398  0.00  0   A
+ATOM     1321    C  CH2 .  TRP   A .  178 ?   24.064  30.155  16.482  0.00  0   A
+ATOM     1192    C   CE .  MET   A .  161 ?   25.473  22.258  20.061  0.00  0   A
+ATOM     1193    N    N .  THR   A .  162 ?   27.717  23.001  24.543 -3.28  0   A
+ATOM     1196    O    O .  THR   A .  162 ?   30.318  24.681  23.653 -0.54  0   A
+ATOM     1190    C   CG .  MET   A .  161 ?   25.693  23.794  22.437  0.00  0   A
+ATOM     1191    S   SD .  MET   A .  161 ?   25.108  23.914  20.726  0.00  0   A
+ATOM     1214    O  OG1 .  THR   A .  165 ?   26.599  27.686  20.315  0.00  0   A
+ATOM     1197    C   CB .  THR   A .  162 ?   30.043  22.165  24.907  0.00  0   A
+ATOM      728    N  NH1 .  ARG   A .  101 ?   30.641  25.059  14.054  0.00  0   A
+ATOM     1319    C  CZ2 .  TRP   A .  178 ?   23.312  29.778  15.389  0.00  0   A
+ATOM      690    C  CD2 .  LEU   A .   97 ?   26.615  24.712  14.130  0.00  0   A
+ATOM     1039    N  NH1 .  ARG   A .  140 ?   22.161  27.219  17.402 -2.19  0   A
+ATOM     1036    C   CD .  ARG   A .  140 ?   22.384  24.464  18.025  0.00  0   A
+ATOM      697    O  OD1 .  ASP   A .   98 ?   29.383  20.437  13.443  0.00  0   A
+ATOM      136    N  NE2 .  GLN   A .   25 ?   26.655  17.754  17.106 -1.51  0   A
+ATOM     1034    C   CB .  ARG   A .  140 ?   22.854  23.046  15.953  0.00  0   A
+ATOM      674    N  ND2 .  ASN   A .   95 ?   25.138  19.957  12.965 -2.19  0   A
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket20_env_atm.cif b/tests/reference_output/123abc_out/pocket20_env_atm.cif
new file mode 100644
index 00000000..e6382f82
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket20_env_atm.cif
@@ -0,0 +1,68 @@
+data_pocket20_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      136    N  NE2 .  GLN   A .   25 ?   26.655  17.754  17.106 -1.51  0   A
+ATOM      672    C   CG .  ASN   A .   95 ?   24.977  18.738  13.399  0.00  0   A
+ATOM      673    O  OD1 .  ASN   A .   95 ?   25.880  18.114  13.960 -2.14  0   A
+ATOM      674    N  ND2 .  ASN   A .   95 ?   25.138  19.957  12.965 -2.19  0   A
+ATOM      687    C   CB .  LEU   A .   97 ?   25.726  23.134  12.371  0.00  0   A
+ATOM      688    C   CG .  LEU   A .   97 ?   26.663  24.325  12.667  0.00  0   A
+ATOM      689    C  CD1 .  LEU   A .   97 ?   26.439  25.580  11.708  0.00  0   A
+ATOM      690    C  CD2 .  LEU   A .   97 ?   26.615  24.712  14.130  0.00  0   A
+ATOM      696    C   CG .  ASP   A .   98 ?   28.941  19.302  13.063  0.00  0   A
+ATOM      697    O  OD1 .  ASP   A .   98 ?   29.383  20.437  13.443  0.00  0   A
+ATOM      698    O  OD2 .  ASP   A .   98 ?   28.581  18.421  13.874  0.00  0   A
+ATOM      727    C   CZ .  ARG   A .  101 ?   30.221  25.880  13.100  0.00  0   A
+ATOM      728    N  NH1 .  ARG   A .  101 ?   30.641  25.059  14.054  0.00  0   A
+ATOM      729    N  NH2 .  ARG   A .  101 ?   29.744  27.079  13.417 -2.19  0   A
+ATOM     1031    C   CA .  ARG   A .  140 ?   22.308  22.460  14.667  0.00  0   A
+ATOM     1034    C   CB .  ARG   A .  140 ?   22.854  23.046  15.953  0.00  0   A
+ATOM     1035    C   CG .  ARG   A .  140 ?   21.827  23.818  16.751  0.00  0   A
+ATOM     1036    C   CD .  ARG   A .  140 ?   22.384  24.464  18.025  0.00  0   A
+ATOM     1037    N   NE .  ARG   A .  140 ?   21.358  25.394  18.567  0.00  0   A
+ATOM     1038    C   CZ .  ARG   A .  140 ?   21.285  26.690  18.242  0.00  0   A
+ATOM     1039    N  NH1 .  ARG   A .  140 ?   22.161  27.219  17.402 -2.19  0   A
+ATOM     1190    C   CG .  MET   A .  161 ?   25.693  23.794  22.437  0.00  0   A
+ATOM     1191    S   SD .  MET   A .  161 ?   25.108  23.914  20.726  0.00  0   A
+ATOM     1192    C   CE .  MET   A .  161 ?   25.473  22.258  20.061  0.00  0   A
+ATOM     1193    N    N .  THR   A .  162 ?   27.717  23.001  24.543 -3.28  0   A
+ATOM     1194    C   CA .  THR   A .  162 ?   28.998  23.321  25.160  0.00  0   A
+ATOM     1195    C    C .  THR   A .  162 ?   29.554  24.650  24.630  0.00  0   A
+ATOM     1196    O    O .  THR   A .  162 ?   30.318  24.681  23.653 -0.54  0   A
+ATOM     1197    C   CB .  THR   A .  162 ?   30.043  22.165  24.907  0.00  0   A
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+ATOM     1213    C   CB .  THR   A .  165 ?   25.536  27.768  21.247  0.00  0   A
+ATOM     1214    O  OG1 .  THR   A .  165 ?   26.599  27.686  20.315  0.00  0   A
+ATOM     1215    C  CG2 .  THR   A .  165 ?   24.206  27.716  20.463  0.00  0   A
+ATOM     1319    C  CZ2 .  TRP   A .  178 ?   23.312  29.778  15.389  0.00  0   A
+ATOM     1320    C  CZ3 .  TRP   A .  178 ?   23.462  30.785  17.625  0.00  0   A
+ATOM     1321    C  CH2 .  TRP   A .  178 ?   24.064  30.155  16.482  0.00  0   A
+ATOM     1530    C   CD .  GLU   A .  204 ?   22.806  28.372  11.796  0.00  0   A
+ATOM     1531    O  OE1 .  GLU   A .  204 ?   23.660  27.646  12.432 -1.07  0   A
+ATOM     1571    C    C .  MET   A .  210 ?   28.632  30.657  11.307  0.00  0   A
+ATOM     1572    O    O .  MET   A .  210 ?   27.392  30.484  11.286 -2.14  0   A
+ATOM     1577    N    N .  SER   A .  211 ?   29.277  31.096  12.377 -1.51  0   A
+ATOM     1578    C   CA .  SER   A .  211 ?   28.519  31.580  13.536  0.00  0   A
+ATOM     1581    C   CB .  SER   A .  211 ?   29.357  31.629  14.802  0.00  0   A
+ATOM     1582    O   OG .  SER   A .  211 ?   29.670  30.318  15.225  0.00  0   A
+ATOM     1588    C   CG .  PRO   A .  212 ?   24.603  32.718  14.282  0.00  0   A
+ATOM     1589    C   CD .  PRO   A .  212 ?   25.953  32.242  14.398  0.00  0   A
+ATOM     8085    C   CB .  GLU   D .  239 ?   33.579  23.349  24.058  0.00  0   D
+ATOM     8118    O  OE2 .  GLU   D .  243 ?   31.919  19.332  25.048  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket20_vert.pqr b/tests/reference_output/123abc_out/pocket20_vert.pqr
new file mode 100644
index 00000000..bed30bf3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket20_vert.pqr
@@ -0,0 +1,39 @@
+ATOM      1    O STP    20      26.589  28.615  14.344    0.00     3.63
+ATOM      2    O STP    20      26.602  28.620  14.263    0.00     3.60
+ATOM      3    C STP    20      26.598  28.788  14.467    0.00     3.51
+ATOM      4    O STP    20      28.797  22.646  21.197    0.00     3.53
+ATOM      5    O STP    20      28.563  24.733  20.562    0.00     3.55
+ATOM      6    O STP    20      29.250  24.340  19.443    0.00     4.36
+ATOM      7    C STP    20      28.770  23.839  20.428    0.00     3.67
+ATOM      8    O STP    20      29.217  21.945  21.103    0.00     3.90
+ATOM      9    O STP    20      29.451  26.924  17.490    0.00     4.09
+ATOM     10    O STP    20      26.588  28.615  14.345    0.00     3.63
+ATOM     11    C STP    20      26.584  28.672  14.389    0.00     3.60
+ATOM     12    O STP    20      26.529  28.328  14.546    0.00     3.63
+ATOM     13    O STP    20      26.588  28.613  14.347    0.00     3.63
+ATOM     14    O STP    20      26.593  28.574  14.417    0.00     3.63
+ATOM     15    C STP    20      26.558  28.741  14.384    0.00     3.55
+ATOM     16    O STP    20      26.501  28.745  14.241    0.00     3.54
+ATOM     17    O STP    20      26.515  28.731  14.253    0.00     3.56
+ATOM     18    C STP    20      26.513  28.737  14.252    0.00     3.55
+ATOM     19    O STP    20      26.527  28.315  14.554    0.00     3.63
+ATOM     20    C STP    20      26.522  28.312  14.557    0.00     3.63
+ATOM     21    O STP    20      27.081  27.741  16.482    0.00     3.86
+ATOM     22    O STP    20      27.750  27.338  16.678    0.00     3.83
+ATOM     23    O STP    20      26.767  28.174  15.140    0.00     3.61
+ATOM     24    O STP    20      25.746  26.954  16.857    0.00     3.64
+ATOM     25    O STP    20      28.554  26.410  17.126    0.00     3.95
+ATOM     26    O STP    20      25.549  26.015  17.308    0.00     3.60
+ATOM     27    O STP    20      28.735  24.513  18.039    0.00     4.45
+ATOM     28    C STP    20      28.023  24.664  17.964    0.00     4.09
+ATOM     29    O STP    20      28.886  22.589  17.272    0.00     4.42
+ATOM     30    C STP    20      25.810  25.494  17.559    0.00     3.61
+ATOM     31    C STP    20      25.736  24.383  17.408    0.00     3.41
+ATOM     32    C STP    20      26.407  21.551  16.365    0.00     3.88
+ATOM     33    O STP    20      26.380  21.511  16.271    0.00     3.86
+ATOM     34    O STP    20      27.247  21.641  16.564    0.00     3.97
+ATOM     35    O STP    20      26.798  21.429  16.074    0.00     3.82
+ATOM     36    O STP    20      29.197  21.897  21.121    0.00     3.89
+ATOM     37    O STP    20      29.922  21.533  20.430    0.00     4.52
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket21_atm.cif b/tests/reference_output/123abc_out/pocket21_atm.cif
new file mode 100644
index 00000000..8dd37e93
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket21_atm.cif
@@ -0,0 +1,74 @@
+data_pocket21_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    21:
+0  - Pocket Score                      : -0.0129
+1  - Drug Score                        : 0.0844
+2  - Number of alpha spheres           :    48
+3  - Mean alpha-sphere radius          : 3.7739
+4  - Mean alpha-sphere Solvent Acc.    : 0.4618
+5  - Mean B-factor of pocket residues  : 0.0755
+6  - Hydrophobicity Score              : 51.7143
+7  - Polarity Score                    :     2
+8  - Amino Acid based volume Score     : 3.8571
+9  - Pocket volume (Monte Carlo)       : 338.1321
+10  -Pocket volume (convex hull)       : 33.9441
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 32.5294
+13 - Number of apolar alpha sphere     :    34
+14 - Proportion of apolar alpha sphere : 0.7083
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5013    C  CD1 .  LEU   C .  113 ?   47.637  45.537  32.420  0.00  0   C
+ATOM     5969    O    O .  GLY   C .  236 ?   41.436  44.926  35.683 -1.88  0   C
+ATOM     5742    C  CE2 .  TYR   C .  208 ?   47.578  41.887  31.506  0.00  0   C
+ATOM     5744    O   OH .  TYR   C .  208 ?   49.149  42.483  33.247  0.00  0   C
+ATOM     5967    C   CA .  GLY   C .  236 ?   40.408  42.885  35.092  0.00  0   C
+ATOM     5960    O    O .  GLU   C .  235 ?   40.959  41.746  32.508 -6.17  0   C
+ATOM     5724    O    O .  ALA   C .  206 ?   44.035  43.617  29.804 -4.29  0   C
+ATOM     4992    C   CB .  ALA   C .  110 ?   46.896  45.998  37.907  0.00  0   C
+ATOM     4989    C   CA .  ALA   C .  110 ?   48.023  46.286  36.893  0.00  0   C
+ATOM     4988    N    N .  ALA   C .  110 ?   49.019  45.250  37.006 -1.09  0   C
+ATOM     5722    C   CA .  ALA   C .  206 ?   44.400  45.936  29.263  0.00  0   C
+ATOM     5011    C   CB .  LEU   C .  113 ?   48.507  47.814  32.706  0.00  0   C
+ATOM     5725    C   CB .  ALA   C .  206 ?   43.007  46.611  29.412  0.00  0   C
+ATOM     5971    C   CA .  CYS   C .  237 ?   40.269  46.381  33.554  0.00  0   C
+ATOM     5968    C    C .  GLY   C .  236 ?   40.655  44.362  34.916  0.00  0   C
+ATOM     5009    C    C .  LEU   C .  113 ?   49.262  50.208  32.866  0.00  0   C
+ATOM     6002    C  CG1 .  VAL   C .  241 ?   41.927  51.680  31.567  0.00  0   C
+ATOM     5010    O    O .  LEU   C .  113 ?   49.304  50.941  31.905  0.00  0   C
+ATOM     5982    C   CD .  PRO   C .  238 ?   41.741  48.427  35.286  0.00  0   C
+ATOM     5975    S   SG .  CYS   C .  237 ?   39.866  48.440  31.675  0.00  0   C
+ATOM     4991    O    O .  ALA   C .  110 ?   48.119  48.581  36.365 -4.29  0   C
+ATOM     5021    C  CD1 .  LEU   C .  114 ?   45.548  52.723  35.306  0.00  0   C
+ATOM     6003    C  CG2 .  VAL   C .  241 ?   42.161  52.318  34.092  0.00  0   C
+ATOM     5981    C   CG .  PRO   C .  238 ?   41.902  49.346  36.487  0.00  0   C
+ATOM     5015    N    N .  LEU   C .  114 ?   48.853  50.629  34.038 -1.09  0   C
+ATOM     5016    C   CA .  LEU   C .  114 ?   48.437  52.025  34.290  0.00  0   C
+ATOM     5047    C   CB .  ALA   C .  117 ?   47.619  53.976  30.267  0.00  0   C
+ATOM     5689    C  CD2 .  LEU   C .  202 ?   44.675  53.384  28.357  0.00  0   C
+ATOM     6210    C  CE1 .  PHE   C .  266 ?   44.724  55.322  32.190  0.00  0   C
+ATOM     5719    C  CG2 .  ILE   C .  205 ?   48.010  48.643  29.034  0.00  0   C
+ATOM     5685    O    O .  LEU   C .  202 ?   43.911  49.067  27.179 -2.14  0   C
+ATOM     5721    N    N .  ALA   C .  206 ?   45.181  46.650  28.250  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket21_env_atm.cif b/tests/reference_output/123abc_out/pocket21_env_atm.cif
new file mode 100644
index 00000000..0930f752
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket21_env_atm.cif
@@ -0,0 +1,76 @@
+data_pocket21_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4981    C   CA .  ASN   C .  109 ?   50.825  43.818  36.384  0.00  0   C
+ATOM     4982    C    C .  ASN   C .  109 ?   50.104  45.124  36.248  0.00  0   C
+ATOM     4988    N    N .  ALA   C .  110 ?   49.019  45.250  37.006 -1.09  0   C
+ATOM     4989    C   CA .  ALA   C .  110 ?   48.023  46.286  36.893  0.00  0   C
+ATOM     4990    C    C .  ALA   C .  110 ?   48.553  47.694  37.074  0.00  0   C
+ATOM     4991    O    O .  ALA   C .  110 ?   48.119  48.581  36.365 -4.29  0   C
+ATOM     4992    C   CB .  ALA   C .  110 ?   46.896  45.998  37.907  0.00  0   C
+ATOM     5008    C   CA .  LEU   C .  113 ?   49.712  48.768  32.777  0.00  0   C
+ATOM     5009    C    C .  LEU   C .  113 ?   49.262  50.208  32.866  0.00  0   C
+ATOM     5010    O    O .  LEU   C .  113 ?   49.304  50.941  31.905  0.00  0   C
+ATOM     5011    C   CB .  LEU   C .  113 ?   48.507  47.814  32.706  0.00  0   C
+ATOM     5012    C   CG .  LEU   C .  113 ?   48.922  46.332  32.524  0.00  0   C
+ATOM     5013    C  CD1 .  LEU   C .  113 ?   47.637  45.537  32.420  0.00  0   C
+ATOM     5015    N    N .  LEU   C .  114 ?   48.853  50.629  34.038 -1.09  0   C
+ATOM     5016    C   CA .  LEU   C .  114 ?   48.437  52.025  34.290  0.00  0   C
+ATOM     5019    C   CB .  LEU   C .  114 ?   47.935  52.152  35.736  0.00  0   C
+ATOM     5020    C   CG .  LEU   C .  114 ?   46.796  53.097  36.098  0.00  0   C
+ATOM     5021    C  CD1 .  LEU   C .  114 ?   45.548  52.723  35.306  0.00  0   C
+ATOM     5047    C   CB .  ALA   C .  117 ?   47.619  53.976  30.267  0.00  0   C
+ATOM     5683    C   CA .  LEU   C .  202 ?   44.169  51.283  26.225  0.00  0   C
+ATOM     5684    C    C .  LEU   C .  202 ?   43.587  49.854  26.305  0.00  0   C
+ATOM     5685    O    O .  LEU   C .  202 ?   43.911  49.067  27.179 -2.14  0   C
+ATOM     5686    C   CB .  LEU   C .  202 ?   43.118  52.210  26.812  0.00  0   C
+ATOM     5689    C  CD2 .  LEU   C .  202 ?   44.675  53.384  28.357  0.00  0   C
+ATOM     5715    C    C .  ILE   C .  205 ?   46.474  46.377  28.013  0.00  0   C
+ATOM     5717    C   CB .  ILE   C .  205 ?   47.488  48.723  27.607  0.00  0   C
+ATOM     5719    C  CG2 .  ILE   C .  205 ?   48.010  48.643  29.034  0.00  0   C
+ATOM     5721    N    N .  ALA   C .  206 ?   45.181  46.650  28.250  0.00  0   C
+ATOM     5722    C   CA .  ALA   C .  206 ?   44.400  45.936  29.263  0.00  0   C
+ATOM     5723    C    C .  ALA   C .  206 ?   44.262  44.467  28.933  0.00  0   C
+ATOM     5724    O    O .  ALA   C .  206 ?   44.035  43.617  29.804 -4.29  0   C
+ATOM     5725    C   CB .  ALA   C .  206 ?   43.007  46.611  29.412  0.00  0   C
+ATOM     5740    C  CD2 .  TYR   C .  208 ?   47.363  41.572  30.167  0.00  0   C
+ATOM     5742    C  CE2 .  TYR   C .  208 ?   47.578  41.887  31.506  0.00  0   C
+ATOM     5743    C   CZ .  TYR   C .  208 ?   48.869  42.193  31.926  0.00  0   C
+ATOM     5744    O   OH .  TYR   C .  208 ?   49.149  42.483  33.247  0.00  0   C
+ATOM     5959    C    C .  GLU   C .  235 ?   39.827  41.766  32.965  0.00  0   C
+ATOM     5960    O    O .  GLU   C .  235 ?   40.959  41.746  32.508 -6.17  0   C
+ATOM     5966    N    N .  GLY   C .  236 ?   39.492  42.242  34.155 -2.61  0   C
+ATOM     5967    C   CA .  GLY   C .  236 ?   40.408  42.885  35.092  0.00  0   C
+ATOM     5968    C    C .  GLY   C .  236 ?   40.655  44.362  34.916  0.00  0   C
+ATOM     5969    O    O .  GLY   C .  236 ?   41.436  44.926  35.683 -1.88  0   C
+ATOM     5970    N    N .  CYS   C .  237 ?   39.998  45.000  33.919  0.00  0   C
+ATOM     5971    C   CA .  CYS   C .  237 ?   40.269  46.381  33.554  0.00  0   C
+ATOM     5972    C    C .  CYS   C .  237 ?   39.560  47.241  34.572  0.00  0   C
+ATOM     5974    C   CB .  CYS   C .  237 ?   39.767  46.673  32.160  0.00  0   C
+ATOM     5975    S   SG .  CYS   C .  237 ?   39.866  48.440  31.675  0.00  0   C
+ATOM     5976    N    N .  PRO   C .  238 ?   40.288  48.167  35.270  0.00  0   C
+ATOM     5981    C   CG .  PRO   C .  238 ?   41.902  49.346  36.487  0.00  0   C
+ATOM     5982    C   CD .  PRO   C .  238 ?   41.741  48.427  35.286  0.00  0   C
+ATOM     6001    C   CB .  VAL   C .  241 ?   41.221  51.947  32.945  0.00  0   C
+ATOM     6002    C  CG1 .  VAL   C .  241 ?   41.927  51.680  31.567  0.00  0   C
+ATOM     6003    C  CG2 .  VAL   C .  241 ?   42.161  52.318  34.092  0.00  0   C
+ATOM     6208    C  CD1 .  PHE   C .  266 ?   45.432  56.220  32.964  0.00  0   C
+ATOM     6210    C  CE1 .  PHE   C .  266 ?   44.724  55.322  32.190  0.00  0   C
+ATOM     6212    C   CZ .  PHE   C .  266 ?   44.262  55.693  30.950  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket21_vert.pqr b/tests/reference_output/123abc_out/pocket21_vert.pqr
new file mode 100644
index 00000000..4473986a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket21_vert.pqr
@@ -0,0 +1,50 @@
+ATOM      1    O STP    21      45.219  43.007  34.932    0.00     4.31
+ATOM      2    O STP    21      44.666  42.221  34.691    0.00     4.33
+ATOM      3    O STP    21      44.507  43.160  33.774    0.00     4.02
+ATOM      4    O STP    21      44.580  43.308  33.773    0.00     4.02
+ATOM      5    C STP    21      46.145  43.538  35.199    0.00     3.73
+ATOM      6    O STP    21      45.310  43.104  35.123    0.00     4.32
+ATOM      7    O STP    21      46.292  43.449  35.337    0.00     3.67
+ATOM      8    C STP    21      44.833  47.942  32.336    0.00     3.70
+ATOM      9    O STP    21      43.929  45.624  32.970    0.00     3.75
+ATOM     10    C STP    21      43.957  45.990  32.988    0.00     3.75
+ATOM     11    C STP    21      43.927  45.730  32.986    0.00     3.76
+ATOM     12    C STP    21      43.761  45.619  32.838    0.00     3.65
+ATOM     13    O STP    21      43.873  45.627  32.945    0.00     3.73
+ATOM     14    O STP    21      43.658  43.806  33.255    0.00     3.48
+ATOM     15    C STP    21      45.491  50.141  31.889    0.00     3.90
+ATOM     16    C STP    21      44.024  46.212  33.262    0.00     3.77
+ATOM     17    C STP    21      43.252  48.581  32.210    0.00     3.43
+ATOM     18    C STP    21      44.816  46.316  34.787    0.00     3.76
+ATOM     19    C STP    21      44.013  46.402  33.048    0.00     3.78
+ATOM     20    C STP    21      44.589  48.768  32.440    0.00     4.04
+ATOM     21    C STP    21      44.613  47.981  32.689    0.00     3.90
+ATOM     22    C STP    21      45.204  47.548  34.342    0.00     3.70
+ATOM     23    C STP    21      45.156  47.109  34.687    0.00     3.71
+ATOM     24    C STP    21      44.974  46.644  34.780    0.00     3.73
+ATOM     25    C STP    21      45.090  47.199  35.066    0.00     3.57
+ATOM     26    C STP    21      44.746  49.609  33.183    0.00     3.85
+ATOM     27    C STP    21      44.896  49.477  33.075    0.00     3.99
+ATOM     28    C STP    21      45.032  49.347  35.104    0.00     3.42
+ATOM     29    C STP    21      45.222  49.183  34.001    0.00     3.79
+ATOM     30    O STP    21      45.450  49.323  33.996    0.00     3.64
+ATOM     31    C STP    21      45.333  50.050  32.491    0.00     3.89
+ATOM     32    C STP    21      45.421  50.137  32.284    0.00     3.89
+ATOM     33    O STP    21      45.721  50.799  32.263    0.00     3.60
+ATOM     34    O STP    21      45.517  50.527  32.181    0.00     3.82
+ATOM     35    O STP    21      45.516  50.520  32.180    0.00     3.82
+ATOM     36    C STP    21      45.782  51.457  31.987    0.00     3.56
+ATOM     37    C STP    21      45.608  51.301  31.876    0.00     3.71
+ATOM     38    C STP    21      45.601  50.842  31.034    0.00     3.81
+ATOM     39    C STP    21      45.371  51.921  31.933    0.00     3.47
+ATOM     40    C STP    21      45.496  50.082  31.662    0.00     3.91
+ATOM     41    C STP    21      45.623  50.837  31.001    0.00     3.79
+ATOM     42    C STP    21      45.599  50.823  31.022    0.00     3.81
+ATOM     43    C STP    21      45.026  49.245  31.537    0.00     3.94
+ATOM     44    C STP    21      45.099  50.376  30.357    0.00     3.64
+ATOM     45    C STP    21      45.177  48.853  31.428    0.00     3.71
+ATOM     46    C STP    21      45.124  48.874  30.833    0.00     3.41
+ATOM     47    C STP    21      44.843  49.547  30.735    0.00     3.71
+ATOM     48    O STP    21      44.930  49.287  30.483    0.00     3.46
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket22_atm.cif b/tests/reference_output/123abc_out/pocket22_atm.cif
new file mode 100644
index 00000000..0a824c85
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket22_atm.cif
@@ -0,0 +1,77 @@
+data_pocket22_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    22:
+0  - Pocket Score                      : -0.0139
+1  - Drug Score                        : 0.0034
+2  - Number of alpha spheres           :    36
+3  - Mean alpha-sphere radius          : 3.9913
+4  - Mean alpha-sphere Solvent Acc.    : 0.6555
+5  - Mean B-factor of pocket residues  : 0.2200
+6  - Hydrophobicity Score              : 9.7857
+7  - Polarity Score                    :     8
+8  - Amino Acid based volume Score     : 4.0714
+9  - Pocket volume (Monte Carlo)       : 668.7173
+10  -Pocket volume (convex hull)       : 117.8604
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 17.8095
+13 - Number of apolar alpha sphere     :    21
+14 - Proportion of apolar alpha sphere : 0.5833
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4048    O    O .  ARG   B .  256 ?    5.584  39.776  52.007 -0.40  0   B
+ATOM     4034    O    O .  SER   B .  254 ?    3.034  36.722  50.663 -3.35  0   B
+ATOM     4092    O  OE1 .  GLU   B .  261 ?    4.400  40.941  57.227  0.00  0   B
+ATOM     4093    O  OE2 .  GLU   B .  261 ?    2.933  42.122  56.184  0.00  0   B
+ATOM     4040    O    O .  ASP   B .  255 ?    6.559  36.007  52.815  0.00  0   B
+ATOM     4057    C   CA .  PRO   B .  257 ?    6.624  40.819  54.353  0.00  0   B
+ATOM     4143    C   CB .  THR   B .  268 ?   10.227  46.401  67.772  0.00  0   B
+ATOM     4118    C   CA .  ALA   B .  265 ?    9.929  45.031  63.065  0.00  0   B
+ATOM     4145    C  CG2 .  THR   B .  268 ?   10.384  45.639  69.065  0.00  0   B
+ATOM     4144    O  OG1 .  THR   B .  268 ?    8.840  46.564  67.429  0.00  0   B
+ATOM     4120    O    O .  ALA   B .  265 ?   11.641  45.676  64.603 -1.48  0   B
+ATOM     4089    C   CB .  GLU   B .  261 ?    5.421  43.577  58.123  0.00  0   B
+ATOM     4060    C   CB .  PRO   B .  257 ?    7.583  41.016  55.523  0.00  0   B
+ATOM     3947    C  CD1 .  LEU   B .  244 ?   11.916  41.124  59.300  0.00  0   B
+ATOM     4047    C    C .  ARG   B .  256 ?    6.658  39.348  52.433  0.00  0   B
+ATOM     3972    C   CB .  ALA   B .  247 ?   11.015  37.196  55.846  0.00  0   B
+ATOM     3937    C   CG .  GLU   B .  243 ?   13.561  35.641  61.217  0.00  0   B
+ATOM     3940    O  OE2 .  GLU   B .  243 ?   11.836  34.934  62.719  0.00  0   B
+ATOM     3935    O    O .  GLU   B .  243 ?   13.956  36.736  57.962 -1.48  0   B
+ATOM     4062    C   CD .  PRO   B .  257 ?    8.652  39.555  53.954  0.00  0   B
+ATOM     3938    C   CD .  GLU   B .  243 ?   12.975  35.501  62.669  0.00  0   B
+ATOM     3911    O    O .  LYS   B .  240 ?   15.567  39.731  61.909 -3.21  0   B
+ATOM     3939    O  OE1 .  GLU   B .  243 ?   13.626  35.936  63.713  0.00  0   B
+ATOM     4152    S   SD .  MET   B .  269 ?   15.508  43.520  64.899  0.00  0   B
+ATOM     4153    C   CE .  MET   B .  269 ?   14.440  43.776  63.513  0.00  0   B
+ATOM     3912    C   CB .  LYS   B .  240 ?   15.915  39.653  65.197  0.00  0   B
+ATOM     4151    C   CG .  MET   B .  269 ?   14.602  44.443  66.216  0.00  0   B
+ATOM     4121    C   CB .  ALA   B .  265 ?   10.310  43.906  62.117  0.00  0   B
+ATOM     4088    O    O .  GLU   B .  261 ?    7.481  45.179  60.241 -3.62  0   B
+ATOM     3528    N   NZ .  LYS   B .  192 ?    4.513  41.805  50.925  0.00  0   B
+ATOM     4056    N    N .  PRO   B .  257 ?    7.275  39.856  53.515 -1.09  0   B
+ATOM     4061    C   CG .  PRO   B .  257 ?    8.908  40.517  55.032  0.00  0   B
+ATOM     3948    C  CD2 .  LEU   B .  244 ?   13.574  42.584  60.502  0.00  0   B
+ATOM     4087    C    C .  GLU   B .  261 ?    7.103  45.132  59.045  0.00  0   B
+ATOM     4094    N    N .  ILE   B .  262 ?    7.932  45.257  57.985  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket22_env_atm.cif b/tests/reference_output/123abc_out/pocket22_env_atm.cif
new file mode 100644
index 00000000..72146c81
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket22_env_atm.cif
@@ -0,0 +1,75 @@
+data_pocket22_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3527    C   CE .  LYS   B .  192 ?    4.230  41.475  49.521  0.00  0   B
+ATOM     3528    N   NZ .  LYS   B .  192 ?    4.513  41.805  50.925  0.00  0   B
+ATOM     3909    C   CA .  LYS   B .  240 ?   16.489  38.866  63.991  0.00  0   B
+ATOM     3910    C    C .  LYS   B .  240 ?   16.549  39.699  62.695  0.00  0   B
+ATOM     3911    O    O .  LYS   B .  240 ?   15.567  39.731  61.909 -3.21  0   B
+ATOM     3912    C   CB .  LYS   B .  240 ?   15.915  39.653  65.197  0.00  0   B
+ATOM     3934    C    C .  GLU   B .  243 ?   14.663  37.242  58.823  0.00  0   B
+ATOM     3935    O    O .  GLU   B .  243 ?   13.956  36.736  57.962 -1.48  0   B
+ATOM     3936    C   CB .  GLU   B .  243 ?   14.951  36.297  61.139  0.00  0   B
+ATOM     3937    C   CG .  GLU   B .  243 ?   13.561  35.641  61.217  0.00  0   B
+ATOM     3938    C   CD .  GLU   B .  243 ?   12.975  35.501  62.669  0.00  0   B
+ATOM     3939    O  OE1 .  GLU   B .  243 ?   13.626  35.936  63.713  0.00  0   B
+ATOM     3940    O  OE2 .  GLU   B .  243 ?   11.836  34.934  62.719  0.00  0   B
+ATOM     3941    N    N .  LEU   B .  244 ?   14.719  38.538  59.058  0.00  0   B
+ATOM     3942    C   CA .  LEU   B .  244 ?   14.186  39.576  58.225  0.00  0   B
+ATOM     3945    C   CB .  LEU   B .  244 ?   14.468  40.916  58.905  0.00  0   B
+ATOM     3946    C   CG .  LEU   B .  244 ?   13.279  41.832  59.221  0.00  0   B
+ATOM     3947    C  CD1 .  LEU   B .  244 ?   11.916  41.124  59.300  0.00  0   B
+ATOM     3948    C  CD2 .  LEU   B .  244 ?   13.574  42.584  60.502  0.00  0   B
+ATOM     3972    C   CB .  ALA   B .  247 ?   11.015  37.196  55.846  0.00  0   B
+ATOM     4034    O    O .  SER   B .  254 ?    3.034  36.722  50.663 -3.35  0   B
+ATOM     4038    C   CA .  ASP   B .  255 ?    5.252  35.220  50.980  0.00  0   B
+ATOM     4039    C    C .  ASP   B .  255 ?    6.138  36.234  51.683  0.00  0   B
+ATOM     4040    O    O .  ASP   B .  255 ?    6.559  36.007  52.815  0.00  0   B
+ATOM     4045    N    N .  ARG   B .  256 ?    6.452  37.343  51.021  0.00  0   B
+ATOM     4046    C   CA .  ARG   B .  256 ?    7.422  38.306  51.602  0.00  0   B
+ATOM     4047    C    C .  ARG   B .  256 ?    6.658  39.348  52.433  0.00  0   B
+ATOM     4048    O    O .  ARG   B .  256 ?    5.584  39.776  52.007 -0.40  0   B
+ATOM     4056    N    N .  PRO   B .  257 ?    7.275  39.856  53.515 -1.09  0   B
+ATOM     4057    C   CA .  PRO   B .  257 ?    6.624  40.819  54.353  0.00  0   B
+ATOM     4060    C   CB .  PRO   B .  257 ?    7.583  41.016  55.523  0.00  0   B
+ATOM     4061    C   CG .  PRO   B .  257 ?    8.908  40.517  55.032  0.00  0   B
+ATOM     4062    C   CD .  PRO   B .  257 ?    8.652  39.555  53.954  0.00  0   B
+ATOM     4086    C   CA .  GLU   B .  261 ?    5.633  44.949  58.707  0.00  0   B
+ATOM     4087    C    C .  GLU   B .  261 ?    7.103  45.132  59.045  0.00  0   B
+ATOM     4088    O    O .  GLU   B .  261 ?    7.481  45.179  60.241 -3.62  0   B
+ATOM     4089    C   CB .  GLU   B .  261 ?    5.421  43.577  58.123  0.00  0   B
+ATOM     4090    C   CG .  GLU   B .  261 ?    3.980  43.147  58.071  0.00  0   B
+ATOM     4091    C   CD .  GLU   B .  261 ?    3.752  41.985  57.107  0.00  0   B
+ATOM     4092    O  OE1 .  GLU   B .  261 ?    4.400  40.941  57.227  0.00  0   B
+ATOM     4093    O  OE2 .  GLU   B .  261 ?    2.933  42.122  56.184  0.00  0   B
+ATOM     4094    N    N .  ILE   B .  262 ?    7.932  45.257  57.985  0.00  0   B
+ATOM     4095    C   CA .  ILE   B .  262 ?    9.374  45.475  58.093  0.00  0   B
+ATOM     4099    C  CG1 .  ILE   B .  262 ?   10.102  44.158  56.052  0.00  0   B
+ATOM     4117    N    N .  ALA   B .  265 ?    8.883  45.921  62.496 -1.09  0   B
+ATOM     4118    C   CA .  ALA   B .  265 ?    9.929  45.031  63.065  0.00  0   B
+ATOM     4119    C    C .  ALA   B .  265 ?   11.159  45.807  63.476  0.00  0   B
+ATOM     4120    O    O .  ALA   B .  265 ?   11.641  45.676  64.603 -1.48  0   B
+ATOM     4121    C   CB .  ALA   B .  265 ?   10.310  43.906  62.117  0.00  0   B
+ATOM     4143    C   CB .  THR   B .  268 ?   10.227  46.401  67.772  0.00  0   B
+ATOM     4144    O  OG1 .  THR   B .  268 ?    8.840  46.564  67.429  0.00  0   B
+ATOM     4145    C  CG2 .  THR   B .  268 ?   10.384  45.639  69.065  0.00  0   B
+ATOM     4151    C   CG .  MET   B .  269 ?   14.602  44.443  66.216  0.00  0   B
+ATOM     4152    S   SD .  MET   B .  269 ?   15.508  43.520  64.899  0.00  0   B
+ATOM     4153    C   CE .  MET   B .  269 ?   14.440  43.776  63.513  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket22_vert.pqr b/tests/reference_output/123abc_out/pocket22_vert.pqr
new file mode 100644
index 00000000..6508aa70
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket22_vert.pqr
@@ -0,0 +1,38 @@
+ATOM      1    O STP    22       2.588  38.277  54.536    0.00     4.20
+ATOM      2    O STP    22       3.184  37.659  54.810    0.00     4.25
+ATOM      3    O STP    22       4.324  37.993  54.993    0.00     3.70
+ATOM      4    C STP    22       9.349  42.432  66.420    0.00     4.28
+ATOM      5    O STP    22       9.487  43.149  66.203    0.00     3.69
+ATOM      6    C STP    22       9.573  42.447  66.402    0.00     4.24
+ATOM      7    C STP    22       7.778  40.463  59.690    0.00     4.21
+ATOM      8    O STP    22       4.421  38.008  54.944    0.00     3.62
+ATOM      9    O STP    22       6.635  36.857  57.395    0.00     4.66
+ATOM     10    C STP    22      10.018  37.442  59.904    0.00     4.19
+ATOM     11    C STP    22      10.593  37.528  59.656    0.00     3.85
+ATOM     12    C STP    22       6.906  37.060  56.916    0.00     4.25
+ATOM     13    C STP    22      10.875  38.162  61.227    0.00     3.68
+ATOM     14    O STP    22      11.793  39.205  62.679    0.00     3.89
+ATOM     15    C STP    22      12.234  38.783  61.835    0.00     3.47
+ATOM     16    C STP    22      12.498  41.297  65.680    0.00     3.82
+ATOM     17    C STP    22      11.285  41.146  65.790    0.00     4.70
+ATOM     18    O STP    22      11.543  39.962  64.004    0.00     4.54
+ATOM     19    C STP    22      11.873  40.379  63.979    0.00     4.28
+ATOM     20    O STP    22      11.407  39.813  63.544    0.00     4.47
+ATOM     21    C STP    22      10.473  39.400  63.420    0.00     4.69
+ATOM     22    C STP    22       7.875  41.026  60.332    0.00     4.17
+ATOM     23    O STP    22       1.566  39.790  53.037    0.00     4.15
+ATOM     24    O STP    22       6.610  37.401  56.398    0.00     3.84
+ATOM     25    O STP    22       5.693  37.631  56.068    0.00     3.74
+ATOM     26    O STP    22       6.100  37.491  56.424    0.00     3.93
+ATOM     27    O STP    22       6.057  37.632  56.349    0.00     3.80
+ATOM     28    O STP    22       4.807  37.998  54.958    0.00     3.41
+ATOM     29    C STP    22       8.765  38.873  58.604    0.00     3.93
+ATOM     30    C STP    22       7.672  37.739  56.806    0.00     3.52
+ATOM     31    C STP    22      11.711  40.207  63.329    0.00     4.14
+ATOM     32    C STP    22      11.998  40.554  63.625    0.00     4.04
+ATOM     33    C STP    22       8.269  41.657  59.472    0.00     3.69
+ATOM     34    C STP    22       8.433  41.818  58.900    0.00     3.57
+ATOM     35    C STP    22       8.465  41.854  58.862    0.00     3.55
+ATOM     36    C STP    22       8.418  41.878  58.828    0.00     3.52
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket23_atm.cif b/tests/reference_output/123abc_out/pocket23_atm.cif
new file mode 100644
index 00000000..47a588d5
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket23_atm.cif
@@ -0,0 +1,59 @@
+data_pocket23_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    23:
+0  - Pocket Score                      : -0.0164
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    21
+3  - Mean alpha-sphere radius          : 3.6900
+4  - Mean alpha-sphere Solvent Acc.    : 0.4917
+5  - Mean B-factor of pocket residues  : 0.2299
+6  - Hydrophobicity Score              : 10.2857
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 5.0000
+9  - Pocket volume (Monte Carlo)       : 245.5694
+10  -Pocket volume (convex hull)       : 9.4367
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 6.0000
+13 - Number of apolar alpha sphere     :     7
+14 - Proportion of apolar alpha sphere : 0.3333
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     8199    C   CG .  ASN   D .  252 ?   27.586   9.214  42.829  0.00  0   D
+ATOM     8186    C  CD1 .  TRP   D .  251 ?   26.276  14.665  45.063  0.00  0   D
+ATOM     8201    N  ND2 .  ASN   D .  252 ?   28.367   8.903  43.871  0.00  0   D
+ATOM     8198    C   CB .  ASN   D .  252 ?   27.436  10.710  42.437  0.00  0   D
+ATOM     8195    C   CA .  ASN   D .  252 ?   28.576  11.606  42.953  0.00  0   D
+ATOM     8188    N  NE1 .  TRP   D .  251 ?   26.256  14.921  46.406 -0.17  0   D
+ATOM     8183    O    O .  TRP   D .  251 ?   29.606  13.897  44.157 -1.07  0   D
+ATOM     8208    C   CD .  PRO   D .  253 ?   30.672  10.672  44.713  0.00  0   D
+ATOM     7945    O   OH .  TYR   D .  222 ?   28.142  17.449  51.358 -4.29  0   D
+ATOM     8191    C  CZ2 .  TRP   D .  251 ?   27.038  16.816  47.830  0.00  0   D
+ATOM     7656    C  CE1 .  TYR   D .  186 ?   28.922  12.123  52.576  0.00  0   D
+ATOM     7659    O   OH .  TYR   D .  186 ?   26.735  12.867  53.246  0.00  0   D
+ATOM     7620    N    N .  GLU   D .  182 ?   32.487  14.873  49.114  0.00  0   D
+ATOM     8189    C  CE2 .  TRP   D .  251 ?   26.844  16.141  46.643  0.00  0   D
+ATOM     7617    C   CB .  PRO   D .  181 ?   30.988  17.092  47.631  0.00  0   D
+ATOM     7624    C   CB .  GLU   D .  182 ?   32.311  12.417  49.315  0.00  0   D
+ATOM     7621    C   CA .  GLU   D .  182 ?   32.543  13.747  50.045  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket23_env_atm.cif b/tests/reference_output/123abc_out/pocket23_env_atm.cif
new file mode 100644
index 00000000..046d999e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket23_env_atm.cif
@@ -0,0 +1,54 @@
+data_pocket23_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7614    C   CA .  PRO   D .  181 ?   32.231  17.243  48.469  0.00  0   D
+ATOM     7615    C    C .  PRO   D .  181 ?   32.350  16.130  49.537  0.00  0   D
+ATOM     7616    O    O .  PRO   D .  181 ?   32.388  16.443  50.725  0.00  0   D
+ATOM     7617    C   CB .  PRO   D .  181 ?   30.988  17.092  47.631  0.00  0   D
+ATOM     7618    C   CG .  PRO   D .  181 ?   31.356  17.693  46.325  0.00  0   D
+ATOM     7620    N    N .  GLU   D .  182 ?   32.487  14.873  49.114  0.00  0   D
+ATOM     7621    C   CA .  GLU   D .  182 ?   32.543  13.747  50.045  0.00  0   D
+ATOM     7624    C   CB .  GLU   D .  182 ?   32.311  12.417  49.315  0.00  0   D
+ATOM     7625    C   CG .  GLU   D .  182 ?   33.511  11.813  48.605  0.00  0   D
+ATOM     7627    O  OE1 .  GLU   D .  182 ?   33.039  13.333  46.837  0.00  0   D
+ATOM     7647    C   CB .  ALA   D .  185 ?   30.355  15.757  53.617  0.00  0   D
+ATOM     7654    C  CD1 .  TYR   D .  186 ?   30.228  11.746  52.896  0.00  0   D
+ATOM     7656    C  CE1 .  TYR   D .  186 ?   28.922  12.123  52.576  0.00  0   D
+ATOM     7658    C   CZ .  TYR   D .  186 ?   28.026  12.495  53.587  0.00  0   D
+ATOM     7659    O   OH .  TYR   D .  186 ?   26.735  12.867  53.246  0.00  0   D
+ATOM     7945    O   OH .  TYR   D .  222 ?   28.142  17.449  51.358 -4.29  0   D
+ATOM     8182    C    C .  TRP   D .  251 ?   28.907  14.027  43.133  0.00  0   D
+ATOM     8183    O    O .  TRP   D .  251 ?   29.606  13.897  44.157 -1.07  0   D
+ATOM     8185    C   CG .  TRP   D .  251 ?   26.880  15.703  44.398  0.00  0   D
+ATOM     8186    C  CD1 .  TRP   D .  251 ?   26.276  14.665  45.063  0.00  0   D
+ATOM     8187    C  CD2 .  TRP   D .  251 ?   27.270  16.654  45.395  0.00  0   D
+ATOM     8188    N  NE1 .  TRP   D .  251 ?   26.256  14.921  46.406 -0.17  0   D
+ATOM     8189    C  CE2 .  TRP   D .  251 ?   26.844  16.141  46.643  0.00  0   D
+ATOM     8191    C  CZ2 .  TRP   D .  251 ?   27.038  16.816  47.830  0.00  0   D
+ATOM     8193    C  CH2 .  TRP   D .  251 ?   27.687  18.028  47.774  0.00  0   D
+ATOM     8194    N    N .  ASN   D .  252 ?   28.369  12.984  42.500 -2.19  0   D
+ATOM     8195    C   CA .  ASN   D .  252 ?   28.576  11.606  42.953  0.00  0   D
+ATOM     8198    C   CB .  ASN   D .  252 ?   27.436  10.710  42.437  0.00  0   D
+ATOM     8199    C   CG .  ASN   D .  252 ?   27.586   9.214  42.829  0.00  0   D
+ATOM     8200    O  OD1 .  ASN   D .  252 ?   26.967   8.353  42.186  0.00  0   D
+ATOM     8201    N  ND2 .  ASN   D .  252 ?   28.367   8.903  43.871  0.00  0   D
+ATOM     8202    N    N .  PRO   D .  253 ?   30.848  10.724  43.243  0.00  0   D
+ATOM     8207    C   CG .  PRO   D .  253 ?   31.809   9.793  45.177  0.00  0   D
+ATOM     8208    C   CD .  PRO   D .  253 ?   30.672  10.672  44.713  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket23_vert.pqr b/tests/reference_output/123abc_out/pocket23_vert.pqr
new file mode 100644
index 00000000..90461499
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket23_vert.pqr
@@ -0,0 +1,23 @@
+ATOM      1    C STP    23      24.981  10.606  46.057    0.00     4.38
+ATOM      2    C STP    23      26.542  11.221  45.819    0.00     3.54
+ATOM      3    O STP    23      27.850  11.854  46.325    0.00     3.46
+ATOM      4    O STP    23      27.847  11.859  46.317    0.00     3.45
+ATOM      5    O STP    23      27.477  11.387  46.522    0.00     3.74
+ATOM      6    O STP    23      27.267  11.364  46.403    0.00     3.70
+ATOM      7    O STP    23      27.563  14.223  50.125    0.00     3.50
+ATOM      8    O STP    23      27.248  13.675  49.707    0.00     3.67
+ATOM      9    O STP    23      28.935  14.321  49.677    0.00     3.64
+ATOM     10    O STP    23      29.401  13.941  47.679    0.00     3.53
+ATOM     11    O STP    23      29.398  13.934  47.683    0.00     3.53
+ATOM     12    C STP    23      29.231  14.161  48.180    0.00     3.46
+ATOM     13    O STP    23      29.120  13.943  48.322    0.00     3.58
+ATOM     14    C STP    23      28.130  11.365  48.279    0.00     4.43
+ATOM     15    O STP    23      28.886  12.418  47.611    0.00     3.83
+ATOM     16    O STP    23      29.374  13.741  47.735    0.00     3.59
+ATOM     17    C STP    23      28.677  13.581  49.048    0.00     3.83
+ATOM     18    C STP    23      28.878  13.903  49.286    0.00     3.74
+ATOM     19    O STP    23      29.032  13.830  48.521    0.00     3.66
+ATOM     20    C STP    23      28.897  13.903  49.305    0.00     3.72
+ATOM     21    O STP    23      29.082  14.390  49.883    0.00     3.52
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket24_atm.cif b/tests/reference_output/123abc_out/pocket24_atm.cif
new file mode 100644
index 00000000..1ab934a1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket24_atm.cif
@@ -0,0 +1,73 @@
+data_pocket24_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    24:
+0  - Pocket Score                      : -0.0278
+1  - Drug Score                        : 0.0029
+2  - Number of alpha spheres           :    41
+3  - Mean alpha-sphere radius          : 3.9593
+4  - Mean alpha-sphere Solvent Acc.    : 0.5927
+5  - Mean B-factor of pocket residues  : 0.1915
+6  - Hydrophobicity Score              : 10.6364
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.7273
+9  - Pocket volume (Monte Carlo)       : 470.3947
+10  -Pocket volume (convex hull)       : 89.6285
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 10.0000
+13 - Number of apolar alpha sphere     :    14
+14 - Proportion of apolar alpha sphere : 0.3415
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1634    C   CG .  LEU   A .  218 ?   26.546  36.235  23.630  0.00  0   A
+ATOM     1635    C  CD1 .  LEU   A .  218 ?   26.663  34.961  24.461  0.00  0   A
+ATOM     1625    C   CB .  ASP   A .  217 ?   29.707  40.718  23.735  0.00  0   A
+ATOM     1633    C   CB .  LEU   A .  218 ?   25.982  37.405  24.438  0.00  0   A
+ATOM     1616    O    O .  ILE   A .  216 ?   28.714  38.833  20.120 -0.40  0   A
+ATOM     1208    C   CB .  ASP   A .  164 ?   29.178  31.688  24.167  0.00  0   A
+ATOM     1307    N   NZ .  LYS   A .  177 ?   28.045  36.395  18.402 -5.21  0   A
+ATOM     1636    C  CD2 .  LEU   A .  218 ?   25.660  35.987  22.435  0.00  0   A
+ATOM     1207    O    O .  ASP   A .  164 ?   26.463  31.466  23.365 -2.55  0   A
+ATOM     1306    C   CE .  LYS   A .  177 ?   26.638  36.392  18.974  0.00  0   A
+ATOM     1305    C   CD .  LYS   A .  177 ?   25.713  35.218  18.453  0.00  0   A
+ATOM     1212    O    O .  THR   A .  165 ?   23.541  30.232  22.305 -2.14  0   A
+ATOM     1299    N    N .  LYS   A .  177 ?   21.604  34.670  19.815  0.00  0   A
+ATOM     1586    O    O .  PRO   A .  212 ?   27.163  35.309  15.349 -2.14  0   A
+ATOM     1581    C   CB .  SER   A .  211 ?   29.357  31.629  14.802  0.00  0   A
+ATOM     1320    C  CZ3 .  TRP   A .  178 ?   23.462  30.785  17.625  0.00  0   A
+ATOM     1637    N    N .  SER   A .  219 ?   25.769  40.519  25.023  0.00  0   A
+ATOM     1642    O   OG .  SER   A .  219 ?   26.959  42.469  26.857  0.00  0   A
+ATOM     1641    C   CB .  SER   A .  219 ?   25.796  41.724  27.105  0.00  0   A
+ATOM     1629    N    N .  LEU   A .  218 ?   27.266  38.964  23.188  0.00  0   A
+ATOM     1622    C   CA .  ASP   A .  217 ?   29.148  40.081  22.440  0.00  0   A
+ATOM     1582    O   OG .  SER   A .  211 ?   29.670  30.318  15.225  0.00  0   A
+ATOM     1321    C  CH2 .  TRP   A .  178 ?   24.064  30.155  16.482  0.00  0   A
+ATOM     1214    O  OG1 .  THR   A .  165 ?   26.599  27.686  20.315  0.00  0   A
+ATOM     1206    C    C .  ASP   A .  164 ?   27.100  30.422  23.545  0.00  0   A
+ATOM     1589    C   CD .  PRO   A .  212 ?   25.953  32.242  14.398  0.00  0   A
+ATOM     1204    N    N .  ASP   A .  164 ?   29.062  29.235  24.428 -0.84  0   A
+ATOM     1209    N    N .  THR   A .  165 ?   26.804  29.250  22.931  0.00  0   A
+ATOM     1210    C   CA .  THR   A .  165 ?   25.644  29.125  21.999  0.00  0   A
+ATOM     1611    C    C .  GLY   A .  215 ?   31.790  39.345  18.361  0.00  0   A
+ATOM     1610    C   CA .  GLY   A .  215 ?   32.619  38.349  17.567  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket24_env_atm.cif b/tests/reference_output/123abc_out/pocket24_env_atm.cif
new file mode 100644
index 00000000..725fb695
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket24_env_atm.cif
@@ -0,0 +1,78 @@
+data_pocket24_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1204    N    N .  ASP   A .  164 ?   29.062  29.235  24.428 -0.84  0   A
+ATOM     1205    C   CA .  ASP   A .  164 ?   28.289  30.466  24.504  0.00  0   A
+ATOM     1206    C    C .  ASP   A .  164 ?   27.100  30.422  23.545  0.00  0   A
+ATOM     1207    O    O .  ASP   A .  164 ?   26.463  31.466  23.365 -2.55  0   A
+ATOM     1208    C   CB .  ASP   A .  164 ?   29.178  31.688  24.167  0.00  0   A
+ATOM     1209    N    N .  THR   A .  165 ?   26.804  29.250  22.931  0.00  0   A
+ATOM     1210    C   CA .  THR   A .  165 ?   25.644  29.125  21.999  0.00  0   A
+ATOM     1211    C    C .  THR   A .  165 ?   24.326  29.397  22.732  0.00  0   A
+ATOM     1212    O    O .  THR   A .  165 ?   23.541  30.232  22.305 -2.14  0   A
+ATOM     1213    C   CB .  THR   A .  165 ?   25.536  27.768  21.247  0.00  0   A
+ATOM     1214    O  OG1 .  THR   A .  165 ?   26.599  27.686  20.315  0.00  0   A
+ATOM     1215    C  CG2 .  THR   A .  165 ?   24.206  27.716  20.463  0.00  0   A
+ATOM     1286    C    C .  PRO   A .  175 ?   20.244  32.256  21.608  0.00  0   A
+ATOM     1291    N    N .  ILE   A .  176 ?   20.859  33.260  22.267  0.00  0   A
+ATOM     1292    C   CA .  ILE   A .  176 ?   20.637  34.711  22.002  0.00  0   A
+ATOM     1293    C    C .  ILE   A .  176 ?   20.604  35.150  20.552  0.00  0   A
+ATOM     1295    C   CB .  ILE   A .  176 ?   21.717  35.588  22.696  0.00  0   A
+ATOM     1299    N    N .  LYS   A .  177 ?   21.604  34.670  19.815  0.00  0   A
+ATOM     1300    C   CA .  LYS   A .  177 ?   21.829  35.087  18.428  0.00  0   A
+ATOM     1303    C   CB .  LYS   A .  177 ?   23.257  34.714  18.002  0.00  0   A
+ATOM     1304    C   CG .  LYS   A .  177 ?   24.269  35.792  18.311  0.00  0   A
+ATOM     1305    C   CD .  LYS   A .  177 ?   25.713  35.218  18.453  0.00  0   A
+ATOM     1306    C   CE .  LYS   A .  177 ?   26.638  36.392  18.974  0.00  0   A
+ATOM     1307    N   NZ .  LYS   A .  177 ?   28.045  36.395  18.402 -5.21  0   A
+ATOM     1318    C  CE3 .  TRP   A .  178 ?   22.147  31.051  17.645  0.00  0   A
+ATOM     1320    C  CZ3 .  TRP   A .  178 ?   23.462  30.785  17.625  0.00  0   A
+ATOM     1321    C  CH2 .  TRP   A .  178 ?   24.064  30.155  16.482  0.00  0   A
+ATOM     1578    C   CA .  SER   A .  211 ?   28.519  31.580  13.536  0.00  0   A
+ATOM     1581    C   CB .  SER   A .  211 ?   29.357  31.629  14.802  0.00  0   A
+ATOM     1582    O   OG .  SER   A .  211 ?   29.670  30.318  15.225  0.00  0   A
+ATOM     1583    N    N .  PRO   A .  212 ?   26.749  33.241  13.625  0.00  0   A
+ATOM     1586    O    O .  PRO   A .  212 ?   27.163  35.309  15.349 -2.14  0   A
+ATOM     1588    C   CG .  PRO   A .  212 ?   24.603  32.718  14.282  0.00  0   A
+ATOM     1589    C   CD .  PRO   A .  212 ?   25.953  32.242  14.398  0.00  0   A
+ATOM     1609    N    N .  GLY   A .  215 ?   31.958  37.588  16.536 -2.35  0   A
+ATOM     1610    C   CA .  GLY   A .  215 ?   32.619  38.349  17.567  0.00  0   A
+ATOM     1611    C    C .  GLY   A .  215 ?   31.790  39.345  18.361  0.00  0   A
+ATOM     1612    O    O .  GLY   A .  215 ?   32.322  40.025  19.268  0.00  0   A
+ATOM     1613    N    N .  ILE   A .  216 ?   30.504  39.488  18.032  0.00  0   A
+ATOM     1615    C    C .  ILE   A .  216 ?   29.274  39.951  20.050  0.00  0   A
+ATOM     1616    O    O .  ILE   A .  216 ?   28.714  38.833  20.120 -0.40  0   A
+ATOM     1621    N    N .  ASP   A .  217 ?   29.581  40.653  21.147  0.00  0   A
+ATOM     1622    C   CA .  ASP   A .  217 ?   29.148  40.081  22.440  0.00  0   A
+ATOM     1623    C    C .  ASP   A .  217 ?   27.658  40.069  22.573  0.00  0   A
+ATOM     1625    C   CB .  ASP   A .  217 ?   29.707  40.718  23.735  0.00  0   A
+ATOM     1626    C   CG .  ASP   A .  217 ?   29.495  42.204  23.817  0.00  0   A
+ATOM     1628    O  OD2 .  ASP   A .  217 ?   29.236  42.748  24.938 -5.36  0   A
+ATOM     1629    N    N .  LEU   A .  218 ?   27.266  38.964  23.188  0.00  0   A
+ATOM     1630    C   CA .  LEU   A .  218 ?   25.952  38.629  23.546  0.00  0   A
+ATOM     1631    C    C .  LEU   A .  218 ?   25.155  39.717  24.180  0.00  0   A
+ATOM     1633    C   CB .  LEU   A .  218 ?   25.982  37.405  24.438  0.00  0   A
+ATOM     1634    C   CG .  LEU   A .  218 ?   26.546  36.235  23.630  0.00  0   A
+ATOM     1635    C  CD1 .  LEU   A .  218 ?   26.663  34.961  24.461  0.00  0   A
+ATOM     1636    C  CD2 .  LEU   A .  218 ?   25.660  35.987  22.435  0.00  0   A
+ATOM     1637    N    N .  SER   A .  219 ?   25.769  40.519  25.023  0.00  0   A
+ATOM     1638    C   CA .  SER   A .  219 ?   25.023  41.475  25.807  0.00  0   A
+ATOM     1641    C   CB .  SER   A .  219 ?   25.796  41.724  27.105  0.00  0   A
+ATOM     1642    O   OG .  SER   A .  219 ?   26.959  42.469  26.857  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket24_vert.pqr b/tests/reference_output/123abc_out/pocket24_vert.pqr
new file mode 100644
index 00000000..9c5058fe
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket24_vert.pqr
@@ -0,0 +1,43 @@
+ATOM      1    C STP    24      29.876  37.188  26.022    0.00     4.21
+ATOM      2    O STP    24      30.426  35.207  21.880    0.00     4.38
+ATOM      3    C STP    24      28.282  33.848  21.575    0.00     3.49
+ATOM      4    C STP    24      28.671  34.151  21.536    0.00     3.64
+ATOM      5    O STP    24      28.427  33.777  21.105    0.00     3.78
+ATOM      6    O STP    24      28.297  33.738  21.025    0.00     3.74
+ATOM      7    C STP    24      28.838  34.231  21.395    0.00     3.78
+ATOM      8    C STP    24      27.757  33.607  20.857    0.00     3.54
+ATOM      9    O STP    24      24.476  33.189  20.894    0.00     3.41
+ATOM     10    O STP    24      28.142  33.401  20.640    0.00     3.74
+ATOM     11    O STP    24      28.243  33.072  17.680    0.00     3.41
+ATOM     12    O STP    24      25.417  32.190  20.131    0.00     3.47
+ATOM     13    O STP    24      28.693  38.642  27.462    0.00     4.25
+ATOM     14    O STP    24      28.810  38.670  27.356    0.00     4.26
+ATOM     15    C STP    24      29.810  37.238  25.904    0.00     4.10
+ATOM     16    C STP    24      30.439  36.829  24.407    0.00     4.01
+ATOM     17    O STP    24      29.793  36.707  22.598    0.00     3.44
+ATOM     18    O STP    24      28.540  38.802  26.552    0.00     3.60
+ATOM     19    O STP    24      27.437  31.294  18.535    0.00     4.11
+ATOM     20    O STP    24      27.483  31.421  18.628    0.00     4.19
+ATOM     21    C STP    24      27.385  31.536  18.333    0.00     4.05
+ATOM     22    C STP    24      27.401  31.506  18.399    0.00     4.08
+ATOM     23    O STP    24      28.366  31.691  19.300    0.00     4.49
+ATOM     24    O STP    24      29.238  31.324  19.637    0.00     4.55
+ATOM     25    O STP    24      28.861  31.534  19.517    0.00     4.53
+ATOM     26    O STP    24      28.755  32.120  19.127    0.00     4.39
+ATOM     27    O STP    24      28.835  31.975  19.445    0.00     4.61
+ATOM     28    O STP    24      29.040  31.988  19.524    0.00     4.65
+ATOM     29    O STP    24      29.052  31.660  19.575    0.00     4.59
+ATOM     30    C STP    24      27.218  31.730  17.975    0.00     3.83
+ATOM     31    C STP    24      27.188  31.191  17.407    0.00     3.42
+ATOM     32    C STP    24      26.680  31.993  17.751    0.00     3.44
+ATOM     33    O STP    24      30.087  30.005  20.439    0.00     4.19
+ATOM     34    O STP    24      29.373  30.961  19.923    0.00     4.31
+ATOM     35    O STP    24      28.353  31.275  19.815    0.00     4.03
+ATOM     36    O STP    24      28.093  31.226  19.865    0.00     3.87
+ATOM     37    O STP    24      25.511  31.989  20.106    0.00     3.44
+ATOM     38    O STP    24      27.792  31.635  19.345    0.00     4.24
+ATOM     39    C STP    24      27.156  31.499  19.100    0.00     4.04
+ATOM     40    C STP    24      25.946  31.968  19.881    0.00     3.56
+ATOM     41    O STP    24      31.137  36.344  19.989    0.00     3.48
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket25_atm.cif b/tests/reference_output/123abc_out/pocket25_atm.cif
new file mode 100644
index 00000000..07e3371a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket25_atm.cif
@@ -0,0 +1,56 @@
+data_pocket25_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    25:
+0  - Pocket Score                      : -0.0372
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    15
+3  - Mean alpha-sphere radius          : 4.0910
+4  - Mean alpha-sphere Solvent Acc.    : 0.5844
+5  - Mean B-factor of pocket residues  : 0.6654
+6  - Hydrophobicity Score              : 5.1667
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 5.0000
+9  - Pocket volume (Monte Carlo)       : 276.7805
+10  -Pocket volume (convex hull)       : 4.5972
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 1.0000
+13 - Number of apolar alpha sphere     :     2
+14 - Proportion of apolar alpha sphere : 0.1333
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6291    O    O .  GLU   D .    9 ?   72.604   3.890  48.729  0.00  0   D
+ATOM     6300    O    O .  MET   D .   10 ?   74.107   7.374  51.316 -2.14  0   D
+ATOM     6293    C   CG .  GLU   D .    9 ?   71.423   4.039  52.375  0.00  0   D
+ATOM     6312    O  OE1 .  GLU   D .   11 ?   77.808   6.551  52.358  0.00  0   D
+ATOM     6299    C    C .  MET   D .   10 ?   74.371   7.293  50.096  0.00  0   D
+ATOM     6305    N    N .  GLU   D .   11 ?   75.439   7.869  49.548 -2.19  0   D
+ATOM     6309    C   CB .  GLU   D .   11 ?   77.861   8.128  49.916  0.00  0   D
+ATOM     6510    C   CE .  LYS   D .   36 ?   78.782   6.894  42.671  0.00  0   D
+ATOM     6511    N   NZ .  LYS   D .   36 ?   78.219   5.612  42.198  0.00  0   D
+ATOM     6301    C   CB .  MET   D .   10 ?   73.225   7.186  47.771  0.00  0   D
+ATOM     6335    O  OD2 .  ASP   D .   14 ?   78.726   9.496  45.541 -2.55  0   D
+ATOM     6298    C   CA .  MET   D .   10 ?   73.486   6.472  49.131  0.00  0   D
+ATOM     6491    C  CZ2 .  TRP   D .   34 ?   73.535   8.757  43.118  0.00  0   D
+ATOM     6488    N  NE1 .  TRP   D .   34 ?   75.151  10.418  44.105 -1.09  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket25_env_atm.cif b/tests/reference_output/123abc_out/pocket25_env_atm.cif
new file mode 100644
index 00000000..6ee90348
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket25_env_atm.cif
@@ -0,0 +1,46 @@
+data_pocket25_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6290    C    C .  GLU   D .    9 ?   71.915   4.628  49.430  0.00  0   D
+ATOM     6291    O    O .  GLU   D .    9 ?   72.604   3.890  48.729  0.00  0   D
+ATOM     6292    C   CB .  GLU   D .    9 ?   70.763   3.288  51.242  0.00  0   D
+ATOM     6293    C   CG .  GLU   D .    9 ?   71.423   4.039  52.375  0.00  0   D
+ATOM     6297    N    N .  MET   D .   10 ?   72.265   5.885  49.709  0.00  0   D
+ATOM     6298    C   CA .  MET   D .   10 ?   73.486   6.472  49.131  0.00  0   D
+ATOM     6299    C    C .  MET   D .   10 ?   74.371   7.293  50.096  0.00  0   D
+ATOM     6300    O    O .  MET   D .   10 ?   74.107   7.374  51.316 -2.14  0   D
+ATOM     6301    C   CB .  MET   D .   10 ?   73.225   7.186  47.771  0.00  0   D
+ATOM     6303    S   SD .  MET   D .   10 ?   72.034   9.214  46.200  0.00  0   D
+ATOM     6304    C   CE .  MET   D .   10 ?   73.478  10.172  46.696  0.00  0   D
+ATOM     6305    N    N .  GLU   D .   11 ?   75.439   7.869  49.548 -2.19  0   D
+ATOM     6306    C   CA .  GLU   D .   11 ?   76.441   8.484  50.396  0.00  0   D
+ATOM     6309    C   CB .  GLU   D .   11 ?   77.861   8.128  49.916  0.00  0   D
+ATOM     6310    C   CG .  GLU   D .   11 ?   78.934   8.247  51.025  0.00  0   D
+ATOM     6311    C   CD .  GLU   D .   11 ?   78.901   7.095  52.047  0.00  0   D
+ATOM     6312    O  OE1 .  GLU   D .   11 ?   77.808   6.551  52.358  0.00  0   D
+ATOM     6313    O  OE2 .  GLU   D .   11 ?   79.993   6.732  52.542  0.00  0   D
+ATOM     6333    C   CG .  ASP   D .   14 ?   78.386  10.697  45.659  0.00  0   D
+ATOM     6335    O  OD2 .  ASP   D .   14 ?   78.726   9.496  45.541 -2.55  0   D
+ATOM     6488    N  NE1 .  TRP   D .   34 ?   75.151  10.418  44.105 -1.09  0   D
+ATOM     6489    C  CE2 .  TRP   D .   34 ?   74.096  10.029  43.321  0.00  0   D
+ATOM     6491    C  CZ2 .  TRP   D .   34 ?   73.535   8.757  43.118  0.00  0   D
+ATOM     6509    C   CD .  LYS   D .   36 ?   78.417   8.015  41.707  0.00  0   D
+ATOM     6510    C   CE .  LYS   D .   36 ?   78.782   6.894  42.671  0.00  0   D
+ATOM     6511    N   NZ .  LYS   D .   36 ?   78.219   5.612  42.198  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket25_vert.pqr b/tests/reference_output/123abc_out/pocket25_vert.pqr
new file mode 100644
index 00000000..2a002a0a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket25_vert.pqr
@@ -0,0 +1,17 @@
+ATOM      1    O STP    25      75.274   3.616  51.622    0.00     3.95
+ATOM      2    O STP    25      75.447   3.857  51.198    0.00     3.77
+ATOM      3    O STP    25      77.265   3.650  48.742    0.00     4.67
+ATOM      4    O STP    25      77.429   5.196  46.574    0.00     4.47
+ATOM      5    O STP    25      76.872   5.560  46.252    0.00     4.27
+ATOM      6    O STP    25      77.405   5.505  46.519    0.00     4.32
+ATOM      7    O STP    25      76.830   5.855  46.190    0.00     4.16
+ATOM      8    O STP    25      76.241   3.921  50.013    0.00     3.86
+ATOM      9    O STP    25      76.891   3.834  49.144    0.00     4.31
+ATOM     10    O STP    25      76.615   4.112  49.507    0.00     3.94
+ATOM     11    O STP    25      76.919   4.561  46.576    0.00     4.69
+ATOM     12    C STP    25      75.852   6.436  45.091    0.00     3.83
+ATOM     13    C STP    25      76.021   6.874  45.250    0.00     3.78
+ATOM     14    O STP    25      76.062   7.019  45.119    0.00     3.66
+ATOM     15    O STP    25      75.987   6.992  45.287    0.00     3.72
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket26_atm.cif b/tests/reference_output/123abc_out/pocket26_atm.cif
new file mode 100644
index 00000000..db024a3e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket26_atm.cif
@@ -0,0 +1,69 @@
+data_pocket26_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    26:
+0  - Pocket Score                      : -0.0384
+1  - Drug Score                        : 0.0846
+2  - Number of alpha spheres           :    45
+3  - Mean alpha-sphere radius          : 3.7304
+4  - Mean alpha-sphere Solvent Acc.    : 0.4267
+5  - Mean B-factor of pocket residues  : 0.1353
+6  - Hydrophobicity Score              : 57.6667
+7  - Polarity Score                    :     0
+8  - Amino Acid based volume Score     : 3.5833
+9  - Pocket volume (Monte Carlo)       : 227.3031
+10  -Pocket volume (convex hull)       : 15.0678
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 38.0000
+13 - Number of apolar alpha sphere     :    39
+14 - Proportion of apolar alpha sphere : 0.8667
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1821    C  CG1 .  VAL   A .  241 ?   18.722  33.273   0.801  0.00  0   A
+ATOM      824    N    N .  LEU   A .  114 ?   19.877  26.311  -1.669  0.00  0   A
+ATOM      818    C    C .  LEU   A .  113 ?   20.351  26.072  -0.464  0.00  0   A
+ATOM      825    C   CA .  LEU   A .  114 ?   18.529  26.785  -1.887  0.00  0   A
+ATOM      798    C   CA .  ALA   A .  110 ?   24.131  27.516  -4.659  0.00  0   A
+ATOM     1805    C   CD .  PRO   A .  238 ?   21.822  33.590  -2.836  0.00  0   A
+ATOM     1792    O    O .  GLY   A .  236 ?   25.501  33.661  -3.290 -6.17  0   A
+ATOM      801    C   CB .  ALA   A .  110 ?   24.277  28.499  -5.862  0.00  0   A
+ATOM      819    O    O .  LEU   A .  113 ?   19.663  26.116   0.542 -1.07  0   A
+ATOM      856    C   CB .  ALA   A .  117 ?   16.641  27.654   2.208  0.00  0   A
+ATOM     1539    C  CG2 .  ILE   A .  205 ?   21.953  27.141   3.249  0.00  0   A
+ATOM     1509    C  CD2 .  LEU   A .  202 ?   16.995  30.754   4.286  0.00  0   A
+ATOM     1505    O    O .  LEU   A .  202 ?   21.436  31.217   5.146 -3.21  0   A
+ATOM      820    C   CB .  LEU   A .  113 ?   22.728  26.946  -0.496  0.00  0   A
+ATOM      830    C  CD1 .  LEU   A .  114 ?   17.000  29.244  -2.786  0.00  0   A
+ATOM     2030    C  CE1 .  PHE   A .  266 ?   15.255  30.669   0.284  0.00  0   A
+ATOM      828    C   CB .  LEU   A .  114 ?   18.476  27.301  -3.305  0.00  0   A
+ATOM     1804    C   CG .  PRO   A .  238 ?   21.078  33.317  -4.111  0.00  0   A
+ATOM     1822    C  CG2 .  VAL   A .  241 ?   17.795  32.913  -1.514  0.00  0   A
+ATOM      800    O    O .  ALA   A .  110 ?   21.862  27.166  -3.931 -1.07  0   A
+ATOM     1545    C   CB .  ALA   A .  206 ?   24.087  32.253   2.900  0.00  0   A
+ATOM     1541    N    N .  ALA   A .  206 ?   24.014  29.985   3.998  0.00  0   A
+ATOM     1798    S   SG .  CYS   A .  237 ?   22.030  35.316   0.634  0.00  0   A
+ATOM     1794    C   CA .  CYS   A .  237 ?   24.026  34.922  -1.329  0.00  0   A
+ATOM     1544    O    O .  ALA   A .  206 ?   26.983  31.382   2.492 -3.21  0   A
+ATOM     1542    C   CA .  ALA   A .  206 ?   24.748  30.821   3.023  0.00  0   A
+ATOM      822    C  CD1 .  LEU   A .  113 ?   25.012  27.872  -0.209  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket26_env_atm.cif b/tests/reference_output/123abc_out/pocket26_env_atm.cif
new file mode 100644
index 00000000..be04ce02
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket26_env_atm.cif
@@ -0,0 +1,69 @@
+data_pocket26_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      797    N    N .  ALA   A .  110 ?   25.276  26.616  -4.638 -1.51  0   A
+ATOM      798    C   CA .  ALA   A .  110 ?   24.131  27.516  -4.659  0.00  0   A
+ATOM      799    C    C .  ALA   A .  110 ?   22.743  26.831  -4.716  0.00  0   A
+ATOM      800    O    O .  ALA   A .  110 ?   21.862  27.166  -3.931 -1.07  0   A
+ATOM      801    C   CB .  ALA   A .  110 ?   24.277  28.499  -5.862  0.00  0   A
+ATOM      817    C   CA .  LEU   A .  113 ?   21.830  25.699  -0.438  0.00  0   A
+ATOM      818    C    C .  LEU   A .  113 ?   20.351  26.072  -0.464  0.00  0   A
+ATOM      819    O    O .  LEU   A .  113 ?   19.663  26.116   0.542 -1.07  0   A
+ATOM      820    C   CB .  LEU   A .  113 ?   22.728  26.946  -0.496  0.00  0   A
+ATOM      821    C   CG .  LEU   A .  113 ?   24.241  26.609  -0.297  0.00  0   A
+ATOM      822    C  CD1 .  LEU   A .  113 ?   25.012  27.872  -0.209  0.00  0   A
+ATOM      824    N    N .  LEU   A .  114 ?   19.877  26.311  -1.669  0.00  0   A
+ATOM      825    C   CA .  LEU   A .  114 ?   18.529  26.785  -1.887  0.00  0   A
+ATOM      827    O    O .  LEU   A .  114 ?   16.580  25.881  -0.904  0.00  0   A
+ATOM      828    C   CB .  LEU   A .  114 ?   18.476  27.301  -3.305  0.00  0   A
+ATOM      829    C   CG .  LEU   A .  114 ?   17.265  28.058  -3.739  0.00  0   A
+ATOM      830    C  CD1 .  LEU   A .  114 ?   17.000  29.244  -2.786  0.00  0   A
+ATOM      831    C  CD2 .  LEU   A .  114 ?   17.621  28.502  -5.177  0.00  0   A
+ATOM      856    C   CB .  ALA   A .  117 ?   16.641  27.654   2.208  0.00  0   A
+ATOM     1503    C   CA .  LEU   A .  202 ?   19.270  31.160   6.206  0.00  0   A
+ATOM     1504    C    C .  LEU   A .  202 ?   20.726  31.628   6.075  0.00  0   A
+ATOM     1505    O    O .  LEU   A .  202 ?   21.436  31.217   5.146 -3.21  0   A
+ATOM     1506    C   CB .  LEU   A .  202 ?   18.358  32.297   5.678  0.00  0   A
+ATOM     1509    C  CD2 .  LEU   A .  202 ?   16.995  30.754   4.286  0.00  0   A
+ATOM     1535    C    C .  ILE   A .  205 ?   24.224  28.698   4.198  0.00  0   A
+ATOM     1537    C   CB .  ILE   A .  205 ?   21.844  27.691   4.617  0.00  0   A
+ATOM     1539    C  CG2 .  ILE   A .  205 ?   21.953  27.141   3.249  0.00  0   A
+ATOM     1540    C  CD1 .  ILE   A .  205 ?   19.543  26.545   5.231  0.00  0   A
+ATOM     1541    N    N .  ALA   A .  206 ?   24.014  29.985   3.998  0.00  0   A
+ATOM     1542    C   CA .  ALA   A .  206 ?   24.748  30.821   3.023  0.00  0   A
+ATOM     1543    C    C .  ALA   A .  206 ?   26.201  31.004   3.353  0.00  0   A
+ATOM     1544    O    O .  ALA   A .  206 ?   26.983  31.382   2.492 -3.21  0   A
+ATOM     1545    C   CB .  ALA   A .  206 ?   24.087  32.253   2.900  0.00  0   A
+ATOM     1783    O    O .  GLU   A .  235 ?   28.595  34.381  -0.451 -0.95  0   A
+ATOM     1791    C    C .  GLY   A .  236 ?   26.040  34.560  -2.661  0.00  0   A
+ATOM     1792    O    O .  GLY   A .  236 ?   25.501  33.661  -3.290 -6.17  0   A
+ATOM     1793    N    N .  CYS   A .  237 ?   25.399  35.253  -1.728  0.00  0   A
+ATOM     1794    C   CA .  CYS   A .  237 ?   24.026  34.922  -1.329  0.00  0   A
+ATOM     1797    C   CB .  CYS   A .  237 ?   23.762  35.291   0.152  0.00  0   A
+ATOM     1798    S   SG .  CYS   A .  237 ?   22.030  35.316   0.634  0.00  0   A
+ATOM     1799    N    N .  PRO   A .  238 ?   22.157  35.032  -2.930  0.00  0   A
+ATOM     1804    C   CG .  PRO   A .  238 ?   21.078  33.317  -4.111  0.00  0   A
+ATOM     1805    C   CD .  PRO   A .  238 ?   21.822  33.590  -2.836  0.00  0   A
+ATOM     1820    C   CB .  VAL   A .  241 ?   18.354  33.953  -0.560  0.00  0   A
+ATOM     1821    C  CG1 .  VAL   A .  241 ?   18.722  33.273   0.801  0.00  0   A
+ATOM     1822    C  CG2 .  VAL   A .  241 ?   17.795  32.913  -1.514  0.00  0   A
+ATOM     2028    C  CD1 .  PHE   A .  266 ?   14.325  29.916  -0.423  0.00  0   A
+ATOM     2030    C  CE1 .  PHE   A .  266 ?   15.255  30.669   0.284  0.00  0   A
+ATOM     2032    C   CZ .  PHE   A .  266 ?   14.987  31.067   1.550  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket26_vert.pqr b/tests/reference_output/123abc_out/pocket26_vert.pqr
new file mode 100644
index 00000000..745ca3a0
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket26_vert.pqr
@@ -0,0 +1,47 @@
+ATOM      1    C STP    26      20.150  29.902  -0.345    0.00     3.84
+ATOM      2    C STP    26      23.707  30.654  -3.158    0.00     3.50
+ATOM      3    C STP    26      18.968  29.679   0.276    0.00     3.64
+ATOM      4    C STP    26      19.969  29.826  -0.150    0.00     3.79
+ATOM      5    C STP    26      19.700  29.805   1.860    0.00     3.76
+ATOM      6    C STP    26      19.843  29.950   2.035    0.00     3.72
+ATOM      7    C STP    26      19.739  29.732   1.625    0.00     3.78
+ATOM      8    C STP    26      20.314  29.863   0.084    0.00     3.83
+ATOM      9    C STP    26      20.576  29.869   0.864    0.00     3.88
+ATOM     10    C STP    26      20.280  29.938  -0.389    0.00     3.87
+ATOM     11    C STP    26      18.931  29.688   0.257    0.00     3.63
+ATOM     12    C STP    26      18.668  29.789   0.271    0.00     3.52
+ATOM     13    C STP    26      20.351  29.880  -1.633    0.00     3.60
+ATOM     14    C STP    26      20.609  30.100  -1.721    0.00     3.86
+ATOM     15    C STP    26      20.532  30.179  -2.237    0.00     3.70
+ATOM     16    C STP    26      20.286  30.453  -2.152    0.00     3.56
+ATOM     17    C STP    26      20.564  30.154  -1.461    0.00     3.91
+ATOM     18    C STP    26      20.394  30.083  -0.743    0.00     3.92
+ATOM     19    C STP    26      20.716  30.322  -0.910    0.00     3.95
+ATOM     20    C STP    26      20.610  30.165  -1.314    0.00     3.94
+ATOM     21    C STP    26      20.252  30.037  -0.680    0.00     3.87
+ATOM     22    C STP    26      19.848  29.978  -0.509    0.00     3.72
+ATOM     23    C STP    26      20.327  30.070  -1.073    0.00     3.83
+ATOM     24    O STP    26      20.629  30.091  -1.743    0.00     3.85
+ATOM     25    O STP    26      20.762  30.073  -1.634    0.00     3.86
+ATOM     26    C STP    26      20.541  30.175  -2.241    0.00     3.70
+ATOM     27    C STP    26      21.109  30.384   1.449    0.00     3.80
+ATOM     28    O STP    26      21.280  30.324   1.623    0.00     3.64
+ATOM     29    C STP    26      21.871  31.832   0.206    0.00     3.51
+ATOM     30    C STP    26      21.749  30.787   0.011    0.00     4.00
+ATOM     31    C STP    26      21.271  30.284   0.986    0.00     3.93
+ATOM     32    O STP    26      25.061  31.701  -0.420    0.00     3.50
+ATOM     33    O STP    26      24.995  31.508  -0.479    0.00     3.58
+ATOM     34    C STP    26      21.690  30.116   1.082    0.00     3.69
+ATOM     35    C STP    26      21.686  30.129   1.247    0.00     3.61
+ATOM     36    O STP    26      25.003  31.451  -0.503    0.00     3.59
+ATOM     37    C STP    26      23.791  30.489  -2.503    0.00     3.69
+ATOM     38    C STP    26      24.886  31.454  -0.516    0.00     3.60
+ATOM     39    C STP    26      22.493  30.785  -0.284    0.00     3.85
+ATOM     40    C STP    26      22.567  30.447   0.214    0.00     3.58
+ATOM     41    C STP    26      23.175  30.212  -2.359    0.00     3.67
+ATOM     42    C STP    26      22.977  30.181  -2.185    0.00     3.66
+ATOM     43    C STP    26      23.964  31.286  -0.978    0.00     3.65
+ATOM     44    C STP    26      24.634  31.444  -0.576    0.00     3.61
+ATOM     45    C STP    26      23.728  31.305  -0.650    0.00     3.69
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket27_atm.cif b/tests/reference_output/123abc_out/pocket27_atm.cif
new file mode 100644
index 00000000..e300950d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket27_atm.cif
@@ -0,0 +1,58 @@
+data_pocket27_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    27:
+0  - Pocket Score                      : -0.0425
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    17
+3  - Mean alpha-sphere radius          : 3.8983
+4  - Mean alpha-sphere Solvent Acc.    : 0.5210
+5  - Mean B-factor of pocket residues  : 0.3129
+6  - Hydrophobicity Score              : -21.2500
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 3.7500
+9  - Pocket volume (Monte Carlo)       : 244.3582
+10  -Pocket volume (convex hull)       : 8.0231
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 8.0000
+13 - Number of apolar alpha sphere     :     9
+14 - Proportion of apolar alpha sphere : 0.5294
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1256    C   CA .  GLY   A .  171 ?   17.074  29.084  34.902  0.00  0   A
+ATOM     3772    C   CB .  GLU   B .  223 ?   20.899  28.443  38.451  0.00  0   B
+ATOM     3769    C   CA .  GLU   B .  223 ?   19.756  29.026  39.321  0.00  0   B
+ATOM     3800    O  OE1 .  GLU   B .  226 ?   14.870  27.408  38.360 -0.81  0   B
+ATOM     1258    O    O .  GLY   A .  171 ?   17.211  27.237  33.384  0.00  0   A
+ATOM     3810    N   NZ .  LYS   B .  227 ?   18.871  22.046  40.724  0.00  0   B
+ATOM     3799    C   CD .  GLU   B .  226 ?   13.993  27.306  39.282  0.00  0   B
+ATOM     3798    C   CG .  GLU   B .  226 ?   14.425  27.213  40.755  0.00  0   B
+ATOM     3809    C   CE .  LYS   B .  227 ?   19.628  23.270  41.089  0.00  0   B
+ATOM     3774    C   CD .  GLU   B .  223 ?   21.775  28.184  36.070  0.00  0   B
+ATOM     3775    O  OE1 .  GLU   B .  223 ?   22.737  27.521  36.550  0.00  0   B
+ATOM     3771    O    O .  GLU   B .  223 ?   19.336  27.833  41.335  0.00  0   B
+ATOM     3797    C   CB .  GLU   B .  226 ?   15.576  28.210  41.069  0.00  0   B
+ATOM     3773    C   CG .  GLU   B .  223 ?   20.865  28.953  37.013  0.00  0   B
+ATOM     3808    C   CD .  LYS   B .  227 ?   19.254  23.527  42.569  0.00  0   B
+ATOM     3796    O    O .  GLU   B .  226 ?   15.035  26.681  43.850  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket27_env_atm.cif b/tests/reference_output/123abc_out/pocket27_env_atm.cif
new file mode 100644
index 00000000..a931b5cb
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket27_env_atm.cif
@@ -0,0 +1,47 @@
+data_pocket27_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1256    C   CA .  GLY   A .  171 ?   17.074  29.084  34.902  0.00  0   A
+ATOM     1257    C    C .  GLY   A .  171 ?   16.881  28.422  33.539  0.00  0   A
+ATOM     1258    O    O .  GLY   A .  171 ?   17.211  27.237  33.384  0.00  0   A
+ATOM     3768    N    N .  GLU   B .  223 ?   19.652  30.471  39.123  0.00  0   B
+ATOM     3769    C   CA .  GLU   B .  223 ?   19.756  29.026  39.321  0.00  0   B
+ATOM     3770    C    C .  GLU   B .  223 ?   19.994  28.706  40.771  0.00  0   B
+ATOM     3771    O    O .  GLU   B .  223 ?   19.336  27.833  41.335  0.00  0   B
+ATOM     3772    C   CB .  GLU   B .  223 ?   20.899  28.443  38.451  0.00  0   B
+ATOM     3773    C   CG .  GLU   B .  223 ?   20.865  28.953  37.013  0.00  0   B
+ATOM     3774    C   CD .  GLU   B .  223 ?   21.775  28.184  36.070  0.00  0   B
+ATOM     3775    O  OE1 .  GLU   B .  223 ?   22.737  27.521  36.550  0.00  0   B
+ATOM     3776    O  OE2 .  GLU   B .  223 ?   21.549  28.266  34.820  0.00  0   B
+ATOM     3794    C   CA .  GLU   B .  226 ?   15.782  28.535  42.552  0.00  0   B
+ATOM     3795    C    C .  GLU   B .  226 ?   16.011  27.275  43.405  0.00  0   B
+ATOM     3796    O    O .  GLU   B .  226 ?   15.035  26.681  43.850  0.00  0   B
+ATOM     3797    C   CB .  GLU   B .  226 ?   15.576  28.210  41.069  0.00  0   B
+ATOM     3798    C   CG .  GLU   B .  226 ?   14.425  27.213  40.755  0.00  0   B
+ATOM     3799    C   CD .  GLU   B .  226 ?   13.993  27.306  39.282  0.00  0   B
+ATOM     3800    O  OE1 .  GLU   B .  226 ?   14.870  27.408  38.360 -0.81  0   B
+ATOM     3801    O  OE2 .  GLU   B .  226 ?   12.770  27.280  39.032 -3.35  0   B
+ATOM     3802    N    N .  LYS   B .  227 ?   17.281  26.917  43.674  0.00  0   B
+ATOM     3803    C   CA .  LYS   B .  227 ?   17.638  25.810  44.612  0.00  0   B
+ATOM     3806    C   CB .  LYS   B .  227 ?   19.009  25.214  44.314  0.00  0   B
+ATOM     3807    C   CG .  LYS   B .  227 ?   19.331  24.982  42.891  0.00  0   B
+ATOM     3808    C   CD .  LYS   B .  227 ?   19.254  23.527  42.569  0.00  0   B
+ATOM     3809    C   CE .  LYS   B .  227 ?   19.628  23.270  41.089  0.00  0   B
+ATOM     3810    N   NZ .  LYS   B .  227 ?   18.871  22.046  40.724  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket27_vert.pqr b/tests/reference_output/123abc_out/pocket27_vert.pqr
new file mode 100644
index 00000000..68c46452
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket27_vert.pqr
@@ -0,0 +1,19 @@
+ATOM      1    C STP    27      18.099  26.773  37.273    0.00     3.47
+ATOM      2    O STP    27      18.249  25.928  36.959    0.00     3.95
+ATOM      3    O STP    27      15.488  23.639  39.415    0.00     3.96
+ATOM      4    C STP    27      19.658  24.616  37.045    0.00     4.26
+ATOM      5    O STP    27      16.640  24.629  39.709    0.00     3.56
+ATOM      6    O STP    27      18.258  25.625  38.398    0.00     3.83
+ATOM      7    C STP    27      18.286  25.596  38.307    0.00     3.87
+ATOM      8    C STP    27      18.399  25.632  38.432    0.00     3.76
+ATOM      9    O STP    27      18.418  24.934  37.073    0.00     4.51
+ATOM     10    O STP    27      18.133  24.528  36.953    0.00     4.57
+ATOM     11    C STP    27      18.924  24.656  36.771    0.00     4.59
+ATOM     12    O STP    27      17.296  25.484  39.862    0.00     3.44
+ATOM     13    C STP    27      17.245  25.443  39.888    0.00     3.44
+ATOM     14    C STP    27      18.372  26.031  36.845    0.00     3.84
+ATOM     15    C STP    27      18.826  25.492  36.643    0.00     4.03
+ATOM     16    C STP    27      16.408  24.422  40.885    0.00     3.43
+ATOM     17    O STP    27      15.644  23.760  41.575    0.00     3.75
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket28_atm.cif b/tests/reference_output/123abc_out/pocket28_atm.cif
new file mode 100644
index 00000000..e0c819bf
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket28_atm.cif
@@ -0,0 +1,54 @@
+data_pocket28_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    28:
+0  - Pocket Score                      : -0.0435
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    15
+3  - Mean alpha-sphere radius          : 3.8178
+4  - Mean alpha-sphere Solvent Acc.    : 0.5111
+5  - Mean B-factor of pocket residues  : 0.2583
+6  - Hydrophobicity Score              : 47.8000
+7  - Polarity Score                    :     2
+8  - Amino Acid based volume Score     : 4.6000
+9  - Pocket volume (Monte Carlo)       : 153.5727
+10  -Pocket volume (convex hull)       : 1.1933
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 5.0000
+13 - Number of apolar alpha sphere     :     6
+14 - Proportion of apolar alpha sphere : 0.4000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5155    C    C .  ASN   C .  131 ?   49.791  69.967  16.216  0.00  0   C
+ATOM     5164    O    O .  PHE   C .  132 ?   48.967  66.829  17.018  0.00  0   C
+ATOM     5154    C   CA .  ASN   C .  131 ?   49.335  70.969  17.293  0.00  0   C
+ATOM     5156    O    O .  ASN   C .  131 ?   49.458  70.110  15.000 -2.55  0   C
+ATOM     5177    C  CG1 .  ILE   C .  133 ?   46.547  66.252  14.171  0.00  0   C
+ATOM     5179    C  CD1 .  ILE   C .  133 ?   45.747  66.718  12.918  0.00  0   C
+ATOM     5159    O  OD1 .  ASN   C .  131 ?   46.848  72.862  17.330  0.00  0   C
+ATOM     5600    C  CG1 .  ILE   C .  191 ?   45.611  66.019  19.250  0.00  0   C
+ATOM     5129    O    O .  GLU   C .  128 ?   48.054  70.332  20.849 -1.48  0   C
+ATOM     5595    N    N .  ILE   C .  191 ?   43.539  65.578  16.244  0.00  0   C
+ATOM     5599    C   CB .  ILE   C .  191 ?   44.408  66.418  18.397  0.00  0   C
+ATOM     5601    C  CG2 .  ILE   C .  191 ?   43.280  67.132  19.172  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket28_env_atm.cif b/tests/reference_output/123abc_out/pocket28_env_atm.cif
new file mode 100644
index 00000000..9963b7f7
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket28_env_atm.cif
@@ -0,0 +1,44 @@
+data_pocket28_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5121    O    O .  LEU   C .  127 ?   50.397  68.122  19.530  0.00  0   C
+ATOM     5127    C   CA .  GLU   C .  128 ?   48.268  67.988  21.395  0.00  0   C
+ATOM     5128    C    C .  GLU   C .  128 ?   48.593  69.482  21.560  0.00  0   C
+ATOM     5129    O    O .  GLU   C .  128 ?   48.054  70.332  20.849 -1.48  0   C
+ATOM     5153    N    N .  ASN   C .  131 ?   50.135  71.066  18.529  0.00  0   C
+ATOM     5154    C   CA .  ASN   C .  131 ?   49.335  70.969  17.293  0.00  0   C
+ATOM     5155    C    C .  ASN   C .  131 ?   49.791  69.967  16.216  0.00  0   C
+ATOM     5156    O    O .  ASN   C .  131 ?   49.458  70.110  15.000 -2.55  0   C
+ATOM     5157    C   CB .  ASN   C .  131 ?   49.099  72.344  16.675  0.00  0   C
+ATOM     5158    C   CG .  ASN   C .  131 ?   48.068  73.136  17.435  0.00  0   C
+ATOM     5159    O  OD1 .  ASN   C .  131 ?   46.848  72.862  17.330  0.00  0   C
+ATOM     5161    N    N .  PHE   C .  132 ?   50.528  68.950  16.668  0.00  0   C
+ATOM     5163    C    C .  PHE   C .  132 ?   49.677  66.798  16.013  0.00  0   C
+ATOM     5164    O    O .  PHE   C .  132 ?   48.967  66.829  17.018  0.00  0   C
+ATOM     5177    C  CG1 .  ILE   C .  133 ?   46.547  66.252  14.171  0.00  0   C
+ATOM     5179    C  CD1 .  ILE   C .  133 ?   45.747  66.718  12.918  0.00  0   C
+ATOM     5590    C   CA .  SER   C .  190 ?   42.695  65.333  13.987  0.00  0   C
+ATOM     5591    C    C .  SER   C .  190 ?   43.234  64.721  15.300  0.00  0   C
+ATOM     5593    C   CB .  SER   C .  190 ?   41.413  66.119  14.252  0.00  0   C
+ATOM     5595    N    N .  ILE   C .  191 ?   43.539  65.578  16.244  0.00  0   C
+ATOM     5596    C   CA .  ILE   C .  191 ?   43.914  65.163  17.570  0.00  0   C
+ATOM     5599    C   CB .  ILE   C .  191 ?   44.408  66.418  18.397  0.00  0   C
+ATOM     5600    C  CG1 .  ILE   C .  191 ?   45.611  66.019  19.250  0.00  0   C
+ATOM     5601    C  CG2 .  ILE   C .  191 ?   43.280  67.132  19.172  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket28_vert.pqr b/tests/reference_output/123abc_out/pocket28_vert.pqr
new file mode 100644
index 00000000..16dc9465
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket28_vert.pqr
@@ -0,0 +1,17 @@
+ATOM      1    O STP    28      46.129  69.213  16.468    0.00     3.75
+ATOM      2    O STP    28      45.578  69.884  15.172    0.00     3.89
+ATOM      3    O STP    28      46.095  69.217  16.465    0.00     3.78
+ATOM      4    O STP    28      46.052  69.252  16.449    0.00     3.80
+ATOM      5    O STP    28      46.578  69.070  18.026    0.00     3.43
+ATOM      6    O STP    28      43.837  69.980  15.822    0.00     4.43
+ATOM      7    O STP    28      45.514  69.780  18.447    0.00     3.54
+ATOM      8    C STP    28      44.607  69.670  15.712    0.00     4.22
+ATOM      9    O STP    28      44.445  69.726  15.676    0.00     4.28
+ATOM     10    C STP    28      44.564  69.552  15.695    0.00     4.14
+ATOM     11    O STP    28      46.213  69.434  17.959    0.00     3.54
+ATOM     12    C STP    28      46.537  69.097  18.016    0.00     3.44
+ATOM     13    C STP    28      46.081  69.217  16.476    0.00     3.78
+ATOM     14    C STP    28      46.049  69.248  16.459    0.00     3.80
+ATOM     15    C STP    28      46.551  69.075  17.986    0.00     3.44
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket29_atm.cif b/tests/reference_output/123abc_out/pocket29_atm.cif
new file mode 100644
index 00000000..4a239553
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket29_atm.cif
@@ -0,0 +1,60 @@
+data_pocket29_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    29:
+0  - Pocket Score                      : -0.0486
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    18
+3  - Mean alpha-sphere radius          : 4.0946
+4  - Mean alpha-sphere Solvent Acc.    : 0.6067
+5  - Mean B-factor of pocket residues  : 0.3394
+6  - Hydrophobicity Score              : 23.8333
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.0833
+9  - Pocket volume (Monte Carlo)       : 280.7122
+10  -Pocket volume (convex hull)       : 12.3014
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 4.0000
+13 - Number of apolar alpha sphere     :     5
+14 - Proportion of apolar alpha sphere : 0.2778
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      633    C  CE1 .  PHE   A .   90 ?   23.219   7.620  12.523  0.00  0   A
+ATOM      115    C  CD2 .  LEU   A .   21 ?   23.833   8.296  15.998  0.00  0   A
+ATOM      116    N    N .  GLY   A .   22 ?   26.977  10.989  17.772  0.00  0   A
+ATOM      664    C   CA .  GLY   A .   94 ?   24.159  13.940  10.732  0.00  0   A
+ATOM      148    O   OH .  TYR   A .   26 ?   24.138  15.654  15.314  0.00  0   A
+ATOM      667    N    N .  ASN   A .   95 ?   23.996  16.143  11.694  0.00  0   A
+ATOM      673    O  OD1 .  ASN   A .   95 ?   25.880  18.114  13.960 -2.14  0   A
+ATOM      135    O  OE1 .  GLN   A .   25 ?   27.558  15.740  17.545 -2.14  0   A
+ATOM      117    C   CA .  GLY   A .   22 ?   27.711  12.259  17.704  0.00  0   A
+ATOM      635    C   CZ .  PHE   A .   90 ?   23.754   7.359  11.279  0.00  0   A
+ATOM      639    O    O .  MET   A .   91 ?   22.317  10.826   9.705  0.00  0   A
+ATOM      647    O    O .  THR   A .   92 ?   25.377  10.176   8.230  0.00  0   A
+ATOM      698    O  OD2 .  ASP   A .   98 ?   28.581  18.421  13.874  0.00  0   A
+ATOM      695    C   CB .  ASP   A .   98 ?   28.818  18.983  11.564  0.00  0   A
+ATOM      654    O    O .  TYR   A .   93 ?   25.886  14.436   8.543 -2.95  0   A
+ATOM      737    O  OE1 .  GLU   A .  102 ?   31.683  16.733   9.180  0.00  0   A
+ATOM      738    O  OE2 .  GLU   A .  102 ?   32.646  17.951  10.762 -1.88  0   A
+ATOM      145    C  CE1 .  TYR   A .   26 ?   24.215  14.118  17.108  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket29_env_atm.cif b/tests/reference_output/123abc_out/pocket29_env_atm.cif
new file mode 100644
index 00000000..77df42f4
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket29_env_atm.cif
@@ -0,0 +1,55 @@
+data_pocket29_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      109    C   CA .  LEU   A .   21 ?   25.411   9.365  18.618  0.00  0   A
+ATOM      110    C    C .  LEU   A .   21 ?   26.217  10.637  18.809  0.00  0   A
+ATOM      112    C   CB .  LEU   A .   21 ?   24.055   9.763  18.043  0.00  0   A
+ATOM      113    C   CG .  LEU   A .   21 ?   23.240   8.692  17.348  0.00  0   A
+ATOM      115    C  CD2 .  LEU   A .   21 ?   23.833   8.296  15.998  0.00  0   A
+ATOM      116    N    N .  GLY   A .   22 ?   26.977  10.989  17.772  0.00  0   A
+ATOM      117    C   CA .  GLY   A .   22 ?   27.711  12.259  17.704  0.00  0   A
+ATOM      134    C   CD .  GLN   A .   25 ?   26.983  16.776  17.929  0.00  0   A
+ATOM      135    O  OE1 .  GLN   A .   25 ?   27.558  15.740  17.545 -2.14  0   A
+ATOM      136    N  NE2 .  GLN   A .   25 ?   26.655  17.754  17.106 -1.51  0   A
+ATOM      143    C  CD1 .  TYR   A .   26 ?   23.817  13.724  18.368  0.00  0   A
+ATOM      145    C  CE1 .  TYR   A .   26 ?   24.215  14.118  17.108  0.00  0   A
+ATOM      147    C   CZ .  TYR   A .   26 ?   23.727  15.310  16.576  0.00  0   A
+ATOM      148    O   OH .  TYR   A .   26 ?   24.138  15.654  15.314  0.00  0   A
+ATOM      633    C  CE1 .  PHE   A .   90 ?   23.219   7.620  12.523  0.00  0   A
+ATOM      635    C   CZ .  PHE   A .   90 ?   23.754   7.359  11.279  0.00  0   A
+ATOM      639    O    O .  MET   A .   91 ?   22.317  10.826   9.705  0.00  0   A
+ATOM      646    C    C .  THR   A .   92 ?   24.325  10.445   7.647  0.00  0   A
+ATOM      647    O    O .  THR   A .   92 ?   25.377  10.176   8.230  0.00  0   A
+ATOM      653    C    C .  TYR   A .   93 ?   25.046  13.581   8.441  0.00  0   A
+ATOM      654    O    O .  TYR   A .   93 ?   25.886  14.436   8.543 -2.95  0   A
+ATOM      663    N    N .  GLY   A .   94 ?   24.175  13.288   9.414  0.00  0   A
+ATOM      664    C   CA .  GLY   A .   94 ?   24.159  13.940  10.732  0.00  0   A
+ATOM      665    C    C .  GLY   A .   94 ?   23.592  15.331  10.711  0.00  0   A
+ATOM      667    N    N .  ASN   A .   95 ?   23.996  16.143  11.694  0.00  0   A
+ATOM      668    C   CA .  ASN   A .   95 ?   23.482  17.523  11.792  0.00  0   A
+ATOM      670    O    O .  ASN   A .   95 ?   25.129  18.291  10.166  0.00  0   A
+ATOM      672    C   CG .  ASN   A .   95 ?   24.977  18.738  13.399  0.00  0   A
+ATOM      673    O  OD1 .  ASN   A .   95 ?   25.880  18.114  13.960 -2.14  0   A
+ATOM      695    C   CB .  ASP   A .   98 ?   28.818  18.983  11.564  0.00  0   A
+ATOM      696    C   CG .  ASP   A .   98 ?   28.941  19.302  13.063  0.00  0   A
+ATOM      698    O  OD2 .  ASP   A .   98 ?   28.581  18.421  13.874  0.00  0   A
+ATOM      736    C   CD .  GLU   A .  102 ?   32.361  17.729   9.573  0.00  0   A
+ATOM      737    O  OE1 .  GLU   A .  102 ?   31.683  16.733   9.180  0.00  0   A
+ATOM      738    O  OE2 .  GLU   A .  102 ?   32.646  17.951  10.762 -1.88  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket29_vert.pqr b/tests/reference_output/123abc_out/pocket29_vert.pqr
new file mode 100644
index 00000000..8c8e1027
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket29_vert.pqr
@@ -0,0 +1,20 @@
+ATOM      1    C STP    29      26.501  10.802  13.181    0.00     4.62
+ATOM      2    O STP    29      27.345  14.426  13.176    0.00     4.05
+ATOM      3    O STP    29      27.867  13.817  13.407    0.00     4.57
+ATOM      4    C STP    29      25.186  10.654  11.968    0.00     3.66
+ATOM      5    O STP    29      25.270  10.640  11.859    0.00     3.66
+ATOM      6    O STP    29      28.039  13.821  13.320    0.00     4.67
+ATOM      7    O STP    29      27.893  13.935  13.363    0.00     4.57
+ATOM      8    O STP    29      27.667  14.237  13.248    0.00     4.33
+ATOM      9    O STP    29      27.652  14.502  13.710    0.00     4.03
+ATOM     10    O STP    29      27.610  14.613  12.794    0.00     4.08
+ATOM     11    O STP    29      27.445  15.813  11.887    0.00     3.47
+ATOM     12    O STP    29      27.806  14.969  12.010    0.00     4.00
+ATOM     13    O STP    29      27.744  15.301  11.793    0.00     3.84
+ATOM     14    O STP    29      30.269  15.937  12.207    0.00     3.43
+ATOM     15    O STP    29      28.849  14.622  11.742    0.00     4.36
+ATOM     16    C STP    29      25.360  11.610  13.977    0.00     4.17
+ATOM     17    C STP    29      26.019  12.187  13.955    0.00     4.11
+ATOM     18    C STP    29      26.102  12.342  13.950    0.00     4.08
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket2_atm.cif b/tests/reference_output/123abc_out/pocket2_atm.cif
new file mode 100644
index 00000000..23d7ca36
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket2_atm.cif
@@ -0,0 +1,142 @@
+data_pocket2_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     2:
+0  - Pocket Score                      : 0.9163
+1  - Drug Score                        : 0.9867
+2  - Number of alpha spheres           :   194
+3  - Mean alpha-sphere radius          : 3.9774
+4  - Mean alpha-sphere Solvent Acc.    : 0.4989
+5  - Mean B-factor of pocket residues  : 0.2573
+6  - Hydrophobicity Score              : 37.0000
+7  - Polarity Score                    :    16
+8  - Amino Acid based volume Score     : 4.1892
+9  - Pocket volume (Monte Carlo)       : 1476.5808
+10  -Pocket volume (convex hull)       : 979.8676
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 59.3440
+13 - Number of apolar alpha sphere     :   125
+14 - Proportion of apolar alpha sphere : 0.6443
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     6656    C   CB .  LYS   D .   58 ?   55.399   5.853  55.510  0.00  0   D
+ATOM     6682    C  CG2 .  VAL   D .   62 ?   54.426   5.381  50.458  0.00  0   D
+ATOM     6657    N    N .  GLU   D .   59 ?   57.037   7.697  53.496  0.00  0   D
+ATOM     6663    C   CD .  GLU   D .   59 ?   57.497  12.310  51.368  0.00  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+ATOM     7412    O  OD2 .  ASP   D .  154 ?   51.451  13.986  48.870 -1.62  0   D
+ATOM     6664    O  OE1 .  GLU   D .   59 ?   57.674  12.906  52.458 -2.28  0   D
+ATOM     6658    C   CA .  GLU   D .   59 ?   57.186   8.499  52.273  0.00  0   D
+ATOM     7239    C  CD2 .  PHE   D .  132 ?   50.695   4.565  46.284  0.00  0   D
+ATOM     6713    C  CD1 .  ILE   D .   66 ?   54.653   7.398  44.141  0.00  0   D
+ATOM     7196    C  CD2 .  LEU   D .  127 ?   50.885   7.312  42.017  0.00  0   D
+ATOM     7236    C   CB .  PHE   D .  132 ?   48.964   5.452  44.735  0.00  0   D
+ATOM     6926    C   CA .  GLY   D .   94 ?   60.034  24.932  39.574  0.00  0   D
+ATOM     6395    N    N .  GLY   D .   22 ?   63.445  27.361  46.787 -2.19  0   D
+ATOM     6396    C   CA .  GLY   D .   22 ?   62.352  28.355  46.720  0.00  0   D
+ATOM     6424    C  CE1 .  TYR   D .   26 ?   59.877  24.854  46.075  0.00  0   D
+ATOM     6897    C   CZ .  PHE   D .   90 ?   66.475  23.808  40.403  0.00  0   D
+ATOM     6909    O    O .  THR   D .   92 ?   63.997  25.572  36.851  0.00  0   D
+ATOM     6925    N    N .  GLY   D .   94 ?   60.701  24.762  38.280  0.00  0   D
+ATOM     7409    C   CB .  ASP   D .  154 ?   52.864  14.692  47.175  0.00  0   D
+ATOM     6751    C  CD2 .  LEU   D .   71 ?   53.389  10.979  40.449  0.00  0   D
+ATOM     7258    C  CD2 .  HIS   D .  134 ?   49.543  13.548  43.730  0.00  0   D
+ATOM     6654    C    C .  LYS   D .   58 ?   56.799   6.379  53.467  0.00  0   D
+ATOM     7424    N    N .  GLY   D .  156 ?   53.836  17.822  50.662  0.00  0   D
+ATOM     7408    O    O .  ASP   D .  154 ?   55.352  15.791  48.188  0.00  0   D
+ATOM     6572    N   NZ .  LYS   D .   44 ?   57.996  15.644  52.375 -3.28  0   D
+ATOM     6662    C   CG .  GLU   D .   59 ?   57.119  10.830  51.310  0.00  0   D
+ATOM     6661    C   CB .  GLU   D .   59 ?   57.413   9.994  52.562  0.00  0   D
+ATOM     6629    C   CG .  GLU   D .   55 ?   54.143  11.051  57.889  0.00  0   D
+ATOM     6665    O  OE2 .  GLU   D .   59 ?   57.595  12.886  50.275  0.00  0   D
+ATOM     6570    C   CD .  LYS   D .   44 ?   60.499  15.433  51.975  0.00  0   D
+ATOM     6689    S   SD .  MET   D .   63 ?   59.342  10.341  47.098  0.00  0   D
+ATOM     6447    C  CG2 .  VAL   D .   29 ?   61.867  19.746  50.754  0.00  0   D
+ATOM     7414    C   CA .  PHE   D .  155 ?   55.356  18.410  48.844  0.00  0   D
+ATOM     7416    O    O .  PHE   D .  155 ?   55.635  19.113  51.089 -1.07  0   D
+ATOM     6571    C   CE .  LYS   D .   44 ?   59.381  16.004  52.877  0.00  0   D
+ATOM     6681    C  CG1 .  VAL   D .   62 ?   53.788   5.636  48.109  0.00  0   D
+ATOM     7329    C  CD1 .  LEU   D .  143 ?   59.244  18.841  41.193  0.00  0   D
+ATOM     6758    C  CG2 .  VAL   D .   72 ?   60.178  15.150  41.326  0.00  0   D
+ATOM     6876    O  OG1 .  THR   D .   88 ?   63.295  15.440  44.108  0.00  0   D
+ATOM     7422    C  CE2 .  PHE   D .  155 ?   57.327  18.902  44.964  0.00  0   D
+ATOM     7402    C    C .  ALA   D .  153 ?   53.826  15.699  44.308  0.00  0   D
+ATOM     7401    C   CA .  ALA   D .  153 ?   54.851  15.556  43.189  0.00  0   D
+ATOM     6757    C  CG1 .  VAL   D .   72 ?   58.423  13.974  42.618  0.00  0   D
+ATOM     7195    C  CD1 .  LEU   D .  127 ?   49.551   9.478  41.993  0.00  0   D
+ATOM     6755    O    O .  VAL   D .   72 ?   59.541  11.227  41.576 -7.50  0   D
+ATOM     6748    C   CB .  LEU   D .   71 ?   55.487  10.215  39.179  0.00  0   D
+ATOM     6711    C  CG1 .  ILE   D .   66 ?   55.748   6.675  43.366  0.00  0   D
+ATOM     6752    N    N .  VAL   D .   72 ?   57.585  12.696  39.928 -1.09  0   D
+ATOM     6627    O    O .  GLU   D .   55 ?   56.504   9.379  56.126 -3.21  0   D
+ATOM     6427    O   OH .  TYR   D .   26 ?   58.288  24.914  44.228 -2.14  0   D
+ATOM     6414    O  OE1 .  GLN   D .   25 ?   58.455  28.443  46.071 -5.09  0   D
+ATOM     6929    N    N .  ASN   D .   95 ?   57.778  24.953  40.502 -2.19  0   D
+ATOM     6935    O  OD1 .  ASN   D .   95 ?   56.159  26.889  42.866 -2.14  0   D
+ATOM     6960    O  OD2 .  ASP   D .   98 ?   55.820  29.536  42.600 -2.55  0   D
+ATOM     6957    C   CB .  ASP   D .   98 ?   55.535  30.185  40.403  0.00  0   D
+ATOM     6916    O    O .  TYR   D .   93 ?   59.826  26.639  37.454  0.00  0   D
+ATOM     7420    C  CD2 .  PHE   D .  155 ?   56.995  18.870  46.332  0.00  0   D
+ATOM     6446    C  CG1 .  VAL   D .   29 ?   63.424  19.965  48.777  0.00  0   D
+ATOM     6420    C   CB .  TYR   D .   26 ?   59.704  22.984  49.387  0.00  0   D
+ATOM     7404    C   CB .  ALA   D .  153 ?   55.891  16.596  43.353  0.00  0   D
+ATOM     6555    O    O .  ALA   D .   42 ?   66.250  15.967  46.440  0.00  0   D
+ATOM     6564    N    N .  LYS   D .   44 ?   65.071  16.285  50.374  0.00  0   D
+ATOM     6688    C   CG .  MET   D .   63 ?   58.233   8.978  46.901  0.00  0   D
+ATOM     6680    C   CB .  VAL   D .   62 ?   54.934   5.664  49.113  0.00  0   D
+ATOM     6660    O    O .  GLU   D .   59 ?   57.982   7.657  50.173  0.00  0   D
+ATOM     6556    C   CB .  ALA   D .   42 ?   64.982  18.340  44.987  0.00  0   D
+ATOM     6881    O    O .  GLU   D .   89 ?   64.168  16.713  41.645  0.00  0   D
+ATOM     6898    N    N .  MET   D .   91 ?   63.736  19.963  39.260  0.00  0   D
+ATOM     6393    C  CD1 .  LEU   D .   21 ?   64.675  22.066  45.945  0.00  0   D
+ATOM     6888    C   CA .  PHE   D .   90 ?   65.499  18.836  40.501  0.00  0   D
+ATOM     6394    C  CD2 .  LEU   D .   21 ?   66.139  23.878  45.329  0.00  0   D
+ATOM     6376    C  CE1 .  HIS   D .   19 ?   68.713  27.227  46.138  0.00  0   D
+ATOM     6893    C  CD1 .  PHE   D .   90 ?   66.360  21.823  41.727  0.00  0   D
+ATOM     6901    O    O .  MET   D .   91 ?   63.034  22.679  38.496  0.00  0   D
+ATOM     6877    C  CG2 .  THR   D .   88 ?   62.489  13.239  44.727  0.00  0   D
+ATOM     6861    C  CG2 .  ILE   D .   86 ?   62.965  11.227  49.042  0.00  0   D
+ATOM     7405    N    N .  ASP   D .  154 ?   54.325  15.719  45.523  0.00  0   D
+ATOM     6426    C   CZ .  TYR   D .   26 ?   58.649  24.458  45.487  0.00  0   D
+ATOM     7330    C  CD2 .  LEU   D .  143 ?   58.782  21.410  41.356  0.00  0   D
+ATOM     6421    C   CG .  TYR   D .   26 ?   59.341  23.509  48.032  0.00  0   D
+ATOM     6423    C  CD2 .  TYR   D .   26 ?   58.135  23.117  47.412  0.00  0   D
+ATOM     6422    C  CD1 .  TYR   D .   26 ?   60.183  24.385  47.362  0.00  0   D
+ATOM     6425    C  CE2 .  TYR   D .   26 ?   57.795  23.589  46.140  0.00  0   D
+ATOM     7423    C   CZ .  PHE   D .  155 ?   56.783  19.883  44.153  0.00  0   D
+ATOM     7417    C   CB .  PHE   D .  155 ?   55.748  19.792  48.329  0.00  0   D
+ATOM     7396    O    O .  VAL   D .  152 ?   55.001  14.074  40.818  0.00  0   D
+ATOM     6690    C   CE .  MET   D .   63 ?   59.360  10.409  48.847  0.00  0   D
+ATOM     6915    C    C .  TYR   D .   93 ?   60.588  25.697  37.338  0.00  0   D
+ATOM     6391    C   CB .  LEU   D .   21 ?   64.362  24.273  46.981  0.00  0   D
+ATOM     6895    C  CE1 .  PHE   D .   90 ?   66.251  23.209  41.616  0.00  0   D
+ATOM     6467    O  OE1 .  GLU   D .   31 ?   70.105  25.647  44.001  0.00  0   D
+ATOM     7246    O    O .  ILE   D .  133 ?   47.623   9.183  47.095  0.00  0   D
+ATOM     6858    O    O .  ILE   D .   86 ?   65.641  13.840  49.353  0.00  0   D
+ATOM     7252    C   CA .  HIS   D .  134 ?   47.370  11.498  45.668  0.00  0   D
+ATOM     7254    O    O .  HIS   D .  134 ?   47.812  12.555  47.804  0.00  0   D
+ATOM     7403    O    O .  ALA   D .  153 ?   52.619  15.769  44.076  0.00  0   D
+ATOM     6568    C   CB .  LYS   D .   44 ?   62.898  15.688  51.283  0.00  0   D
+ATOM     7260    N  NE2 .  HIS   D .  134 ?   50.218  14.635  44.230  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket2_env_atm.cif b/tests/reference_output/123abc_out/pocket2_env_atm.cif
new file mode 100644
index 00000000..c8b8ec55
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket2_env_atm.cif
@@ -0,0 +1,197 @@
+data_pocket2_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6374    N  ND1 .  HIS   D .   19 ?   68.624  27.394  47.446  0.00  0   D
+ATOM     6376    C  CE1 .  HIS   D .   19 ?   68.713  27.227  46.138  0.00  0   D
+ATOM     6377    N  NE2 .  HIS   D .   19 ?   69.990  27.294  45.797  0.00  0   D
+ATOM     6388    C   CA .  LEU   D .   21 ?   64.781  25.564  47.694  0.00  0   D
+ATOM     6389    C    C .  LEU   D .   21 ?   63.581  26.477  47.783  0.00  0   D
+ATOM     6391    C   CB .  LEU   D .   21 ?   64.362  24.273  46.981  0.00  0   D
+ATOM     6392    C   CG .  LEU   D .   21 ?   65.376  23.265  46.446  0.00  0   D
+ATOM     6393    C  CD1 .  LEU   D .   21 ?   64.675  22.066  45.945  0.00  0   D
+ATOM     6394    C  CD2 .  LEU   D .   21 ?   66.139  23.878  45.329  0.00  0   D
+ATOM     6395    N    N .  GLY   D .   22 ?   63.445  27.361  46.787 -2.19  0   D
+ATOM     6396    C   CA .  GLY   D .   22 ?   62.352  28.355  46.720  0.00  0   D
+ATOM     6413    C   CD .  GLN   D .   25 ?   57.407  27.989  46.515  0.00  0   D
+ATOM     6414    O  OE1 .  GLN   D .   25 ?   58.455  28.443  46.071 -5.09  0   D
+ATOM     6415    N  NE2 .  GLN   D .   25 ?   56.420  27.531  45.718 -0.42  0   D
+ATOM     6419    O    O .  TYR   D .   26 ?   59.073  21.717  51.991 -1.07  0   D
+ATOM     6420    C   CB .  TYR   D .   26 ?   59.704  22.984  49.387  0.00  0   D
+ATOM     6421    C   CG .  TYR   D .   26 ?   59.341  23.509  48.032  0.00  0   D
+ATOM     6422    C  CD1 .  TYR   D .   26 ?   60.183  24.385  47.362  0.00  0   D
+ATOM     6423    C  CD2 .  TYR   D .   26 ?   58.135  23.117  47.412  0.00  0   D
+ATOM     6424    C  CE1 .  TYR   D .   26 ?   59.877  24.854  46.075  0.00  0   D
+ATOM     6425    C  CE2 .  TYR   D .   26 ?   57.795  23.589  46.140  0.00  0   D
+ATOM     6426    C   CZ .  TYR   D .   26 ?   58.649  24.458  45.487  0.00  0   D
+ATOM     6427    O   OH .  TYR   D .   26 ?   58.288  24.914  44.228 -2.14  0   D
+ATOM     6445    C   CB .  VAL   D .   29 ?   62.944  20.625  50.067  0.00  0   D
+ATOM     6446    C  CG1 .  VAL   D .   29 ?   63.424  19.965  48.777  0.00  0   D
+ATOM     6447    C  CG2 .  VAL   D .   29 ?   61.867  19.746  50.754  0.00  0   D
+ATOM     6466    C   CD .  GLU   D .   31 ?   70.736  24.607  43.729  0.00  0   D
+ATOM     6467    O  OE1 .  GLU   D .   31 ?   70.105  25.647  44.001  0.00  0   D
+ATOM     6553    C   CA .  ALA   D .   42 ?   66.460  18.078  45.473  0.00  0   D
+ATOM     6554    C    C .  ALA   D .   42 ?   66.467  17.150  46.611  0.00  0   D
+ATOM     6555    O    O .  ALA   D .   42 ?   66.250  15.967  46.440  0.00  0   D
+ATOM     6556    C   CB .  ALA   D .   42 ?   64.982  18.340  44.987  0.00  0   D
+ATOM     6557    N    N .  VAL   D .   43 ?   66.710  17.707  47.791  0.00  0   D
+ATOM     6558    C   CA .  VAL   D .   43 ?   66.934  16.896  48.965  0.00  0   D
+ATOM     6559    C    C .  VAL   D .   43 ?   65.965  17.202  50.086  0.00  0   D
+ATOM     6564    N    N .  LYS   D .   44 ?   65.071  16.285  50.374  0.00  0   D
+ATOM     6565    C   CA .  LYS   D .   44 ?   64.214  16.433  51.505  0.00  0   D
+ATOM     6568    C   CB .  LYS   D .   44 ?   62.898  15.688  51.283  0.00  0   D
+ATOM     6569    C   CG .  LYS   D .   44 ?   61.806  16.127  52.262  0.00  0   D
+ATOM     6570    C   CD .  LYS   D .   44 ?   60.499  15.433  51.975  0.00  0   D
+ATOM     6571    C   CE .  LYS   D .   44 ?   59.381  16.004  52.877  0.00  0   D
+ATOM     6572    N   NZ .  LYS   D .   44 ?   57.996  15.644  52.375 -3.28  0   D
+ATOM     6626    C    C .  GLU   D .   55 ?   56.900   9.604  57.277  0.00  0   D
+ATOM     6627    O    O .  GLU   D .   55 ?   56.504   9.379  56.126 -3.21  0   D
+ATOM     6629    C   CG .  GLU   D .   55 ?   54.143  11.051  57.889  0.00  0   D
+ATOM     6630    C   CD .  GLU   D .   55 ?   52.863  10.284  58.185  0.00  0   D
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     6653    C   CA .  LYS   D .   58 ?   56.760   5.661  54.816  0.00  0   D
+ATOM     6654    C    C .  LYS   D .   58 ?   56.799   6.379  53.467  0.00  0   D
+ATOM     6655    O    O .  LYS   D .   58 ?   56.637   5.732  52.412  0.00  0   D
+ATOM     6656    C   CB .  LYS   D .   58 ?   55.399   5.853  55.510  0.00  0   D
+ATOM     6657    N    N .  GLU   D .   59 ?   57.037   7.697  53.496  0.00  0   D
+ATOM     6658    C   CA .  GLU   D .   59 ?   57.186   8.499  52.273  0.00  0   D
+ATOM     6659    C    C .  GLU   D .   59 ?   58.269   7.947  51.334  0.00  0   D
+ATOM     6660    O    O .  GLU   D .   59 ?   57.982   7.657  50.173  0.00  0   D
+ATOM     6661    C   CB .  GLU   D .   59 ?   57.413   9.994  52.562  0.00  0   D
+ATOM     6662    C   CG .  GLU   D .   59 ?   57.119  10.830  51.310  0.00  0   D
+ATOM     6663    C   CD .  GLU   D .   59 ?   57.497  12.310  51.368  0.00  0   D
+ATOM     6664    O  OE1 .  GLU   D .   59 ?   57.674  12.906  52.458 -2.28  0   D
+ATOM     6665    O  OE2 .  GLU   D .   59 ?   57.595  12.886  50.275  0.00  0   D
+ATOM     6680    C   CB .  VAL   D .   62 ?   54.934   5.664  49.113  0.00  0   D
+ATOM     6681    C  CG1 .  VAL   D .   62 ?   53.788   5.636  48.109  0.00  0   D
+ATOM     6682    C  CG2 .  VAL   D .   62 ?   54.426   5.381  50.458  0.00  0   D
+ATOM     6683    N    N .  MET   D .   63 ?   57.661   5.982  47.544  0.00  0   D
+ATOM     6684    C   CA .  MET   D .   63 ?   58.332   6.530  46.387  0.00  0   D
+ATOM     6687    C   CB .  MET   D .   63 ?   59.097   7.770  46.788  0.00  0   D
+ATOM     6688    C   CG .  MET   D .   63 ?   58.233   8.978  46.901  0.00  0   D
+ATOM     6689    S   SD .  MET   D .   63 ?   59.342  10.341  47.098  0.00  0   D
+ATOM     6690    C   CE .  MET   D .   63 ?   59.360  10.409  48.847  0.00  0   D
+ATOM     6711    C  CG1 .  ILE   D .   66 ?   55.748   6.675  43.366  0.00  0   D
+ATOM     6713    C  CD1 .  ILE   D .   66 ?   54.653   7.398  44.141  0.00  0   D
+ATOM     6745    C   CA .  LEU   D .   71 ?   56.003  11.469  38.527  0.00  0   D
+ATOM     6746    C    C .  LEU   D .   71 ?   57.426  11.851  38.922  0.00  0   D
+ATOM     6748    C   CB .  LEU   D .   71 ?   55.487  10.215  39.179  0.00  0   D
+ATOM     6749    C   CG .  LEU   D .   71 ?   53.967  10.145  39.248  0.00  0   D
+ATOM     6750    C  CD1 .  LEU   D .   71 ?   53.599   8.721  39.390  0.00  0   D
+ATOM     6751    C  CD2 .  LEU   D .   71 ?   53.389  10.979  40.449  0.00  0   D
+ATOM     6752    N    N .  VAL   D .   72 ?   57.585  12.696  39.928 -1.09  0   D
+ATOM     6753    C   CA .  VAL   D .   72 ?   58.931  13.215  40.228  0.00  0   D
+ATOM     6754    C    C .  VAL   D .   72 ?   59.856  12.001  40.654  0.00  0   D
+ATOM     6755    O    O .  VAL   D .   72 ?   59.541  11.227  41.576 -7.50  0   D
+ATOM     6756    C   CB .  VAL   D .   72 ?   58.870  14.428  41.240  0.00  0   D
+ATOM     6757    C  CG1 .  VAL   D .   72 ?   58.423  13.974  42.618  0.00  0   D
+ATOM     6758    C  CG2 .  VAL   D .   72 ?   60.178  15.150  41.326  0.00  0   D
+ATOM     6856    C   CA .  ILE   D .   86 ?   65.111  11.772  50.324  0.00  0   D
+ATOM     6857    C    C .  ILE   D .   86 ?   65.591  12.642  49.200  0.00  0   D
+ATOM     6858    O    O .  ILE   D .   86 ?   65.641  13.840  49.353  0.00  0   D
+ATOM     6859    C   CB .  ILE   D .   86 ?   63.580  11.714  50.371  0.00  0   D
+ATOM     6861    C  CG2 .  ILE   D .   86 ?   62.965  11.227  49.042  0.00  0   D
+ATOM     6863    N    N .  ILE   D .   87 ?   66.006  12.036  48.105  0.00  0   D
+ATOM     6871    N    N .  THR   D .   88 ?   65.495  13.640  45.119  0.00  0   D
+ATOM     6875    C   CB .  THR   D .   88 ?   63.341  14.038  43.772  0.00  0   D
+ATOM     6876    O  OG1 .  THR   D .   88 ?   63.295  15.440  44.108  0.00  0   D
+ATOM     6877    C  CG2 .  THR   D .   88 ?   62.489  13.239  44.727  0.00  0   D
+ATOM     6880    C    C .  GLU   D .   89 ?   65.113  16.493  40.871  0.00  0   D
+ATOM     6881    O    O .  GLU   D .   89 ?   64.168  16.713  41.645  0.00  0   D
+ATOM     6887    N    N .  PHE   D .   90 ?   65.755  17.460  40.261 -1.09  0   D
+ATOM     6888    C   CA .  PHE   D .   90 ?   65.499  18.836  40.501  0.00  0   D
+ATOM     6889    C    C .  PHE   D .   90 ?   64.882  19.302  39.199  0.00  0   D
+ATOM     6891    C   CB .  PHE   D .   90 ?   66.817  19.555  40.732  0.00  0   D
+ATOM     6892    C   CG .  PHE   D .   90 ?   66.705  21.047  40.608  0.00  0   D
+ATOM     6893    C  CD1 .  PHE   D .   90 ?   66.360  21.823  41.727  0.00  0   D
+ATOM     6895    C  CE1 .  PHE   D .   90 ?   66.251  23.209  41.616  0.00  0   D
+ATOM     6896    C  CE2 .  PHE   D .   90 ?   66.827  23.019  39.259  0.00  0   D
+ATOM     6897    C   CZ .  PHE   D .   90 ?   66.475  23.808  40.403  0.00  0   D
+ATOM     6898    N    N .  MET   D .   91 ?   63.736  19.963  39.260  0.00  0   D
+ATOM     6899    C   CA .  MET   D .   91 ?   63.043  20.365  38.022  0.00  0   D
+ATOM     6900    C    C .  MET   D .   91 ?   63.336  21.794  37.710  0.00  0   D
+ATOM     6901    O    O .  MET   D .   91 ?   63.034  22.679  38.496  0.00  0   D
+ATOM     6902    C   CB .  MET   D .   91 ?   61.552  20.075  38.131  0.00  0   D
+ATOM     6908    C    C .  THR   D .   92 ?   63.568  24.501  36.393  0.00  0   D
+ATOM     6909    O    O .  THR   D .   92 ?   63.997  25.572  36.851  0.00  0   D
+ATOM     6914    C   CA .  TYR   D .   93 ?   61.441  25.543  36.069  0.00  0   D
+ATOM     6915    C    C .  TYR   D .   93 ?   60.588  25.697  37.338  0.00  0   D
+ATOM     6916    O    O .  TYR   D .   93 ?   59.826  26.639  37.454  0.00  0   D
+ATOM     6925    N    N .  GLY   D .   94 ?   60.701  24.762  38.280  0.00  0   D
+ATOM     6926    C   CA .  GLY   D .   94 ?   60.034  24.932  39.574  0.00  0   D
+ATOM     6927    C    C .  GLY   D .   94 ?   58.584  24.495  39.537  0.00  0   D
+ATOM     6929    N    N .  ASN   D .   95 ?   57.778  24.953  40.502 -2.19  0   D
+ATOM     6930    C   CA .  ASN   D .   95 ?   56.386  24.517  40.572  0.00  0   D
+ATOM     6932    O    O .  ASN   D .   95 ?   55.729  26.285  39.010  0.00  0   D
+ATOM     6934    C   CG .  ASN   D .   95 ?   55.423  26.157  42.216  0.00  0   D
+ATOM     6935    O  OD1 .  ASN   D .   95 ?   56.159  26.889  42.866 -2.14  0   D
+ATOM     6957    C   CB .  ASP   D .   98 ?   55.535  30.185  40.403  0.00  0   D
+ATOM     6958    C   CG .  ASP   D .   98 ?   55.143  30.209  41.861  0.00  0   D
+ATOM     6960    O  OD2 .  ASP   D .   98 ?   55.820  29.536  42.600 -2.55  0   D
+ATOM     7194    C   CG .  LEU   D .  127 ?   49.824   8.196  41.228  0.00  0   D
+ATOM     7195    C  CD1 .  LEU   D .  127 ?   49.551   9.478  41.993  0.00  0   D
+ATOM     7196    C  CD2 .  LEU   D .  127 ?   50.885   7.312  42.017  0.00  0   D
+ATOM     7236    C   CB .  PHE   D .  132 ?   48.964   5.452  44.735  0.00  0   D
+ATOM     7237    C   CG .  PHE   D .  132 ?   50.048   4.498  45.077  0.00  0   D
+ATOM     7239    C  CD2 .  PHE   D .  132 ?   50.695   4.565  46.284  0.00  0   D
+ATOM     7241    C  CE2 .  PHE   D .  132 ?   51.716   3.665  46.583  0.00  0   D
+ATOM     7243    N    N .  ILE   D .  133 ?   46.537   6.891  46.024 -1.93  0   D
+ATOM     7245    C    C .  ILE   D .  133 ?   46.737   9.259  46.259  0.00  0   D
+ATOM     7246    O    O .  ILE   D .  133 ?   47.623   9.183  47.095  0.00  0   D
+ATOM     7251    N    N .  HIS   D .  134 ?   46.595  10.297  45.460  0.00  0   D
+ATOM     7252    C   CA .  HIS   D .  134 ?   47.370  11.498  45.668  0.00  0   D
+ATOM     7253    C    C .  HIS   D .  134 ?   46.953  12.278  46.936  0.00  0   D
+ATOM     7254    O    O .  HIS   D .  134 ?   47.812  12.555  47.804  0.00  0   D
+ATOM     7255    C   CB .  HIS   D .  134 ?   47.334  12.399  44.428  0.00  0   D
+ATOM     7256    C   CG .  HIS   D .  134 ?   48.415  13.421  44.453  0.00  0   D
+ATOM     7257    N  ND1 .  HIS   D .  134 ?   48.485  14.377  45.431  0.00  0   D
+ATOM     7258    C  CD2 .  HIS   D .  134 ?   49.543  13.548  43.730  0.00  0   D
+ATOM     7259    C  CE1 .  HIS   D .  134 ?   49.558  15.116  45.253  0.00  0   D
+ATOM     7260    N  NE2 .  HIS   D .  134 ?   50.218  14.635  44.230  0.00  0   D
+ATOM     7328    C   CG .  LEU   D .  143 ?   58.274  20.017  40.820  0.00  0   D
+ATOM     7329    C  CD1 .  LEU   D .  143 ?   59.244  18.841  41.193  0.00  0   D
+ATOM     7330    C  CD2 .  LEU   D .  143 ?   58.782  21.410  41.356  0.00  0   D
+ATOM     7395    C    C .  VAL   D .  152 ?   54.278  15.041  40.879  0.00  0   D
+ATOM     7396    O    O .  VAL   D .  152 ?   55.001  14.074  40.818  0.00  0   D
+ATOM     7398    C  CG1 .  VAL   D .  152 ?   51.341  14.429  40.809  0.00  0   D
+ATOM     7400    N    N .  ALA   D .  153 ?   54.162  15.769  41.970  0.00  0   D
+ATOM     7401    C   CA .  ALA   D .  153 ?   54.851  15.556  43.189  0.00  0   D
+ATOM     7402    C    C .  ALA   D .  153 ?   53.826  15.699  44.308  0.00  0   D
+ATOM     7403    O    O .  ALA   D .  153 ?   52.619  15.769  44.076  0.00  0   D
+ATOM     7404    C   CB .  ALA   D .  153 ?   55.891  16.596  43.353  0.00  0   D
+ATOM     7405    N    N .  ASP   D .  154 ?   54.325  15.719  45.523  0.00  0   D
+ATOM     7406    C   CA .  ASP   D .  154 ?   53.526  15.970  46.675  0.00  0   D
+ATOM     7407    C    C .  ASP   D .  154 ?   54.490  16.514  47.699  0.00  0   D
+ATOM     7408    O    O .  ASP   D .  154 ?   55.352  15.791  48.188  0.00  0   D
+ATOM     7409    C   CB .  ASP   D .  154 ?   52.864  14.692  47.175  0.00  0   D
+ATOM     7410    C   CG .  ASP   D .  154 ?   51.982  14.931  48.357  0.00  0   D
+ATOM     7411    O  OD1 .  ASP   D .  154 ?   51.809  16.053  48.830 -4.29  0   D
+ATOM     7412    O  OD2 .  ASP   D .  154 ?   51.451  13.986  48.870 -1.62  0   D
+ATOM     7413    N    N .  PHE   D .  155 ?   54.377  17.799  47.998  0.00  0   D
+ATOM     7414    C   CA .  PHE   D .  155 ?   55.356  18.410  48.844  0.00  0   D
+ATOM     7415    C    C .  PHE   D .  155 ?   54.936  18.484  50.300  0.00  0   D
+ATOM     7416    O    O .  PHE   D .  155 ?   55.635  19.113  51.089 -1.07  0   D
+ATOM     7417    C   CB .  PHE   D .  155 ?   55.748  19.792  48.329  0.00  0   D
+ATOM     7418    C   CG .  PHE   D .  155 ?   56.120  19.814  46.868  0.00  0   D
+ATOM     7420    C  CD2 .  PHE   D .  155 ?   56.995  18.870  46.332  0.00  0   D
+ATOM     7421    C  CE1 .  PHE   D .  155 ?   55.921  20.831  44.680  0.00  0   D
+ATOM     7422    C  CE2 .  PHE   D .  155 ?   57.327  18.902  44.964  0.00  0   D
+ATOM     7423    C   CZ .  PHE   D .  155 ?   56.783  19.883  44.153  0.00  0   D
+ATOM     7424    N    N .  GLY   D .  156 ?   53.836  17.822  50.662  0.00  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket2_vert.pqr b/tests/reference_output/123abc_out/pocket2_vert.pqr
new file mode 100644
index 00000000..3a61958f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket2_vert.pqr
@@ -0,0 +1,196 @@
+ATOM      1    O STP     2      52.663   8.457  53.152    0.00     4.45
+ATOM      2    O STP     2      54.050  14.008  51.721    0.00     3.86
+ATOM      3    O STP     2      52.640   8.878  52.851    0.00     4.60
+ATOM      4    C STP     2      51.364   8.061  45.543    0.00     3.64
+ATOM      5    C STP     2      62.008  26.618  42.895    0.00     4.22
+ATOM      6    O STP     2      63.439  25.725  40.395    0.00     3.59
+ATOM      7    C STP     2      53.001  11.272  44.665    0.00     4.24
+ATOM      8    C STP     2      53.449   7.673  53.074    0.00     3.61
+ATOM      9    O STP     2      54.236  14.162  51.376    0.00     3.75
+ATOM     10    O STP     2      54.190  14.144  51.474    0.00     3.78
+ATOM     11    O STP     2      54.354  14.261  51.534    0.00     3.70
+ATOM     12    O STP     2      54.742  14.616  51.679    0.00     3.48
+ATOM     13    C STP     2      52.757   9.892  52.647    0.00     4.66
+ATOM     14    O STP     2      53.265  12.551  52.646    0.00     4.43
+ATOM     15    C STP     2      53.739  11.834  53.714    0.00     4.27
+ATOM     16    O STP     2      53.693  11.858  53.692    0.00     4.30
+ATOM     17    C STP     2      53.713  11.808  53.703    0.00     4.28
+ATOM     18    O STP     2      58.767  15.919  48.967    0.00     3.50
+ATOM     19    O STP     2      55.833  12.120  46.832    0.00     3.94
+ATOM     20    O STP     2      54.244  14.125  51.330    0.00     3.73
+ATOM     21    O STP     2      54.146  12.414  50.419    0.00     3.48
+ATOM     22    O STP     2      54.377  11.487  48.685    0.00     3.85
+ATOM     23    O STP     2      54.826  14.600  51.453    0.00     3.46
+ATOM     24    O STP     2      54.886  14.651  51.373    0.00     3.41
+ATOM     25    O STP     2      54.490  14.343  51.467    0.00     3.63
+ATOM     26    O STP     2      54.308  14.210  51.381    0.00     3.71
+ATOM     27    C STP     2      58.994  17.737  49.432    0.00     3.75
+ATOM     28    O STP     2      58.832  18.028  49.782    0.00     3.62
+ATOM     29    C STP     2      59.100  17.870  50.023    0.00     3.42
+ATOM     30    C STP     2      52.777   9.708  50.101    0.00     4.64
+ATOM     31    C STP     2      53.802  10.216  47.676    0.00     4.60
+ATOM     32    C STP     2      60.296  17.247  44.127    0.00     3.50
+ATOM     33    C STP     2      53.093  11.708  44.432    0.00     4.06
+ATOM     34    C STP     2      53.824  11.499  44.604    0.00     4.21
+ATOM     35    C STP     2      54.523  11.572  44.436    0.00     4.19
+ATOM     36    O STP     2      58.972  14.445  46.695    0.00     4.14
+ATOM     37    C STP     2      59.937  16.508  44.607    0.00     3.56
+ATOM     38    C STP     2      52.515  10.852  44.424    0.00     4.07
+ATOM     39    C STP     2      56.372  10.058  42.589    0.00     3.53
+ATOM     40    O STP     2      56.191  10.838  42.565    0.00     3.51
+ATOM     41    C STP     2      56.170  10.437  42.771    0.00     3.66
+ATOM     42    O STP     2      56.116  11.126  42.911    0.00     3.68
+ATOM     43    C STP     2      56.051  10.949  43.307    0.00     3.91
+ATOM     44    O STP     2      53.439   8.717  54.021    0.00     3.78
+ATOM     45    O STP     2      53.834  11.441  53.850    0.00     4.07
+ATOM     46    O STP     2      53.473   9.629  53.445    0.00     4.05
+ATOM     47    O STP     2      53.440   9.627  53.440    0.00     4.08
+ATOM     48    O STP     2      53.441   9.635  53.438    0.00     4.08
+ATOM     49    O STP     2      54.208  11.802  54.008    0.00     3.95
+ATOM     50    C STP     2      61.781  26.779  42.891    0.00     4.18
+ATOM     51    O STP     2      60.822  27.302  43.733    0.00     3.52
+ATOM     52    O STP     2      61.022  27.879  42.611    0.00     4.35
+ATOM     53    O STP     2      59.801  27.719  42.152    0.00     3.80
+ATOM     54    O STP     2      60.090  28.105  42.262    0.00     4.16
+ATOM     55    O STP     2      60.122  28.665  41.967    0.00     4.44
+ATOM     56    O STP     2      58.384  28.314  40.694    0.00     3.42
+ATOM     57    O STP     2      59.442  28.507  41.260    0.00     4.00
+ATOM     58    O STP     2      59.046  28.598  40.692    0.00     3.86
+ATOM     59    O STP     2      59.278  28.620  40.860    0.00     3.98
+ATOM     60    C STP     2      59.049  17.678  49.287    0.00     3.79
+ATOM     61    C STP     2      60.060  19.894  47.734    0.00     3.52
+ATOM     62    O STP     2      58.790  16.977  48.989    0.00     3.72
+ATOM     63    O STP     2      58.849  16.922  48.950    0.00     3.75
+ATOM     64    C STP     2      58.900  17.234  49.108    0.00     3.74
+ATOM     65    C STP     2      60.895  17.686  46.526    0.00     4.08
+ATOM     66    O STP     2      59.689  15.717  47.695    0.00     4.37
+ATOM     67    C STP     2      58.259  15.550  45.836    0.00     3.59
+ATOM     68    C STP     2      58.189  15.455  45.934    0.00     3.64
+ATOM     69    O STP     2      62.838  16.603  47.522    0.00     3.64
+ATOM     70    C STP     2      54.077  10.407  47.985    0.00     4.53
+ATOM     71    C STP     2      53.877  10.231  47.745    0.00     4.61
+ATOM     72    C STP     2      53.958  10.227  48.030    0.00     4.60
+ATOM     73    C STP     2      53.868  10.225  47.695    0.00     4.61
+ATOM     74    C STP     2      55.818  12.098  46.841    0.00     3.95
+ATOM     75    C STP     2      54.714  11.010  47.893    0.00     4.18
+ATOM     76    C STP     2      55.527  11.586  44.764    0.00     4.32
+ATOM     77    C STP     2      57.451  11.134  44.321    0.00     3.45
+ATOM     78    C STP     2      56.461  10.866  43.965    0.00     3.91
+ATOM     79    C STP     2      57.074   9.916  43.714    0.00     3.52
+ATOM     80    C STP     2      53.031   9.596  50.020    0.00     4.46
+ATOM     81    C STP     2      54.191   8.974  50.327    0.00     3.60
+ATOM     82    C STP     2      55.061   9.298  48.699    0.00     3.66
+ATOM     83    C STP     2      54.461   9.686  48.385    0.00     4.11
+ATOM     84    O STP     2      61.848  18.545  43.485    0.00     3.48
+ATOM     85    O STP     2      62.463  19.805  42.721    0.00     3.69
+ATOM     86    C STP     2      61.156  18.627  44.542    0.00     3.86
+ATOM     87    C STP     2      61.267  20.139  44.574    0.00     4.15
+ATOM     88    O STP     2      62.944  19.789  42.612    0.00     3.45
+ATOM     89    C STP     2      61.120  18.198  46.024    0.00     4.00
+ATOM     90    C STP     2      61.251  19.943  45.329    0.00     4.08
+ATOM     91    O STP     2      62.919  16.738  47.389    0.00     3.55
+ATOM     92    C STP     2      65.633  27.648  42.766    0.00     4.59
+ATOM     93    C STP     2      63.278  20.434  42.722    0.00     3.52
+ATOM     94    C STP     2      62.936  20.713  42.876    0.00     3.78
+ATOM     95    O STP     2      63.430  25.679  40.396    0.00     3.57
+ATOM     96    O STP     2      63.439  25.687  40.376    0.00     3.57
+ATOM     97    C STP     2      59.040  14.477  46.707    0.00     4.17
+ATOM     98    C STP     2      60.636  14.362  48.108    0.00     4.02
+ATOM     99    O STP     2      59.043  14.513  46.712    0.00     4.18
+ATOM    100    C STP     2      60.391  16.124  47.507    0.00     4.52
+ATOM    101    C STP     2      59.877  15.620  47.519    0.00     4.50
+ATOM    102    O STP     2      59.717  15.506  47.370    0.00     4.45
+ATOM    103    C STP     2      59.251  15.277  46.578    0.00     4.25
+ATOM    104    C STP     2      59.751  15.886  45.827    0.00     3.96
+ATOM    105    C STP     2      59.854  15.963  46.233    0.00     4.08
+ATOM    106    C STP     2      59.546  15.686  46.152    0.00     4.08
+ATOM    107    O STP     2      57.649  14.973  45.793    0.00     3.42
+ATOM    108    O STP     2      57.078  13.186  46.062    0.00     3.78
+ATOM    109    O STP     2      55.903  12.229  46.541    0.00     3.96
+ATOM    110    C STP     2      56.109  12.076  45.361    0.00     4.06
+ATOM    111    C STP     2      55.575  11.663  44.856    0.00     4.30
+ATOM    112    C STP     2      55.841  12.139  46.430    0.00     3.99
+ATOM    113    C STP     2      54.444  11.557  44.832    0.00     4.22
+ATOM    114    C STP     2      55.099  11.493  45.372    0.00     4.30
+ATOM    115    C STP     2      54.799  11.595  44.686    0.00     4.23
+ATOM    116    C STP     2      55.467  11.596  44.836    0.00     4.33
+ATOM    117    C STP     2      60.835  21.029  44.941    0.00     4.10
+ATOM    118    C STP     2      61.198  20.312  44.536    0.00     4.14
+ATOM    119    C STP     2      60.840  21.033  44.893    0.00     4.11
+ATOM    120    C STP     2      60.858  21.073  44.864    0.00     4.09
+ATOM    121    C STP     2      62.159  23.405  42.860    0.00     4.20
+ATOM    122    C STP     2      61.707  23.561  42.851    0.00     3.93
+ATOM    123    C STP     2      62.260  20.592  43.131    0.00     3.99
+ATOM    124    C STP     2      62.368  20.621  42.973    0.00     4.01
+ATOM    125    C STP     2      62.375  20.641  42.977    0.00     4.02
+ATOM    126    C STP     2      62.518  21.592  42.658    0.00     3.96
+ATOM    127    O STP     2      62.509  22.061  42.314    0.00     3.90
+ATOM    128    C STP     2      60.911  20.622  45.683    0.00     4.04
+ATOM    129    C STP     2      60.470  20.281  46.484    0.00     3.75
+ATOM    130    C STP     2      60.351  20.351  46.457    0.00     3.67
+ATOM    131    C STP     2      60.178  20.121  47.323    0.00     3.56
+ATOM    132    C STP     2      60.818  20.990  45.191    0.00     4.07
+ATOM    133    C STP     2      60.835  21.017  45.214    0.00     4.05
+ATOM    134    C STP     2      60.790  21.002  45.192    0.00     4.06
+ATOM    135    C STP     2      60.094  21.204  44.711    0.00     3.61
+ATOM    136    C STP     2      60.347  21.160  44.783    0.00     3.78
+ATOM    137    C STP     2      60.750  21.024  45.167    0.00     4.03
+ATOM    138    C STP     2      60.742  21.034  45.131    0.00     4.03
+ATOM    139    C STP     2      58.886  18.428  49.318    0.00     3.56
+ATOM    140    C STP     2      58.768  18.573  49.619    0.00     3.50
+ATOM    141    O STP     2      56.036  11.303  42.851    0.00     3.59
+ATOM    142    C STP     2      55.349  11.513  44.094    0.00     4.17
+ATOM    143    C STP     2      55.387  11.512  44.097    0.00     4.18
+ATOM    144    C STP     2      55.413  11.485  44.046    0.00     4.16
+ATOM    145    C STP     2      60.559  13.746  47.829    0.00     3.69
+ATOM    146    C STP     2      60.340  13.977  47.822    0.00     3.84
+ATOM    147    C STP     2      60.492  14.007  47.958    0.00     3.88
+ATOM    148    O STP     2      62.748  27.496  39.806    0.00     3.74
+ATOM    149    O STP     2      62.787  27.939  39.967    0.00     4.10
+ATOM    150    C STP     2      62.865  25.283  43.300    0.00     4.10
+ATOM    151    C STP     2      62.731  24.365  43.375    0.00     3.96
+ATOM    152    C STP     2      66.556  27.021  42.779    0.00     4.00
+ATOM    153    C STP     2      66.171  27.224  42.809    0.00     4.19
+ATOM    154    C STP     2      66.571  26.899  42.879    0.00     3.91
+ATOM    155    C STP     2      63.418  26.891  42.136    0.00     4.67
+ATOM    156    C STP     2      65.325  27.418  42.748    0.00     4.46
+ATOM    157    C STP     2      63.215  25.020  41.175    0.00     3.56
+ATOM    158    C STP     2      62.785  25.511  42.900    0.00     4.35
+ATOM    159    C STP     2      62.849  25.380  43.041    0.00     4.28
+ATOM    160    C STP     2      62.262  23.582  42.864    0.00     4.20
+ATOM    161    C STP     2      62.708  24.333  43.225    0.00     4.05
+ATOM    162    C STP     2      62.222  23.346  42.787    0.00     4.20
+ATOM    163    C STP     2      62.278  23.159  42.457    0.00     4.06
+ATOM    164    C STP     2      62.482  22.290  42.604    0.00     4.00
+ATOM    165    C STP     2      62.494  22.273  42.385    0.00     3.95
+ATOM    166    C STP     2      51.526   8.496  46.417    0.00     4.02
+ATOM    167    C STP     2      51.272   8.426  45.855    0.00     3.93
+ATOM    168    O STP     2      52.161   9.806  47.136    0.00     4.58
+ATOM    169    C STP     2      51.709  10.273  45.778    0.00     4.43
+ATOM    170    C STP     2      51.241   8.484  45.745    0.00     3.92
+ATOM    171    C STP     2      50.390   8.536  45.180    0.00     3.43
+ATOM    172    C STP     2      51.326   9.117  45.567    0.00     4.01
+ATOM    173    O STP     2      51.777  10.493  46.104    0.00     4.47
+ATOM    174    O STP     2      51.894  10.381  46.155    0.00     4.53
+ATOM    175    C STP     2      51.859  10.416  46.050    0.00     4.53
+ATOM    176    O STP     2      62.947  15.425  47.650    0.00     3.56
+ATOM    177    C STP     2      51.391  10.322  45.661    0.00     4.19
+ATOM    178    O STP     2      50.939  11.438  46.334    0.00     3.63
+ATOM    179    O STP     2      51.537  10.657  46.179    0.00     4.28
+ATOM    180    O STP     2      51.091  10.861  46.588    0.00     3.89
+ATOM    181    C STP     2      53.011  11.947  44.149    0.00     3.84
+ATOM    182    O STP     2      62.505  16.501  47.630    0.00     3.76
+ATOM    183    C STP     2      60.482  16.825  47.877    0.00     4.33
+ATOM    184    C STP     2      60.561  16.833  47.789    0.00     4.36
+ATOM    185    C STP     2      60.446  16.212  47.526    0.00     4.52
+ATOM    186    C STP     2      60.690  16.662  47.524    0.00     4.47
+ATOM    187    C STP     2      60.458  16.106  47.531    0.00     4.50
+ATOM    188    C STP     2      60.807  14.447  48.129    0.00     3.98
+ATOM    189    C STP     2      62.481  14.543  47.989    0.00     3.51
+ATOM    190    O STP     2      62.836  15.384  47.687    0.00     3.61
+ATOM    191    O STP     2      62.780  15.300  47.687    0.00     3.62
+ATOM    192    C STP     2      52.967  11.948  44.474    0.00     3.85
+ATOM    193    O STP     2      52.960  11.975  44.424    0.00     3.83
+ATOM    194    O STP     2      52.949  12.006  44.489    0.00     3.80
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket30_atm.cif b/tests/reference_output/123abc_out/pocket30_atm.cif
new file mode 100644
index 00000000..da967a6e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket30_atm.cif
@@ -0,0 +1,70 @@
+data_pocket30_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    30:
+0  - Pocket Score                      : -0.0514
+1  - Drug Score                        : 0.0008
+2  - Number of alpha spheres           :    35
+3  - Mean alpha-sphere radius          : 3.8712
+4  - Mean alpha-sphere Solvent Acc.    : 0.5258
+5  - Mean B-factor of pocket residues  : 0.1606
+6  - Hydrophobicity Score              : 13.1000
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 3.9000
+9  - Pocket volume (Monte Carlo)       : 361.6746
+10  -Pocket volume (convex hull)       : 39.9031
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 13.0000
+13 - Number of apolar alpha sphere     :    14
+14 - Proportion of apolar alpha sphere : 0.4000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3308    O    O .  ASP   B .  164 ?   27.151  43.554  37.600 -1.21  0   B
+ATOM     3313    O    O .  THR   B .  165 ?   24.462  45.035  38.384 -2.14  0   B
+ATOM     3405    C   CG .  LYS   B .  177 ?   24.464  39.615  42.306  0.00  0   B
+ATOM     3406    C   CD .  LYS   B .  177 ?   25.964  39.772  42.543  0.00  0   B
+ATOM     3422    C  CH2 .  TRP   B .  178 ?   24.948  45.190  44.295  0.00  0   B
+ATOM     3678    C   CB .  SER   B .  211 ?   30.018  43.102  45.878  0.00  0   B
+ATOM     3686    C   CD .  PRO   B .  212 ?   26.363  42.775  46.525  0.00  0   B
+ATOM     3683    O    O .  PRO   B .  212 ?   27.502  39.687  45.538 -1.07  0   B
+ATOM     3408    N   NZ .  LYS   B .  177 ?   28.079  38.314  42.470  0.00  0   B
+ATOM     3315    O  OG1 .  THR   B .  165 ?   27.785  47.295  40.411 -2.69  0   B
+ATOM     3679    O   OG .  SER   B .  211 ?   30.571  44.344  45.570  0.00  0   B
+ATOM     3421    C  CZ3 .  TRP   B .  178 ?   24.294  44.617  43.200  0.00  0   B
+ATOM     3733    C  CD2 .  LEU   B .  218 ?   25.994  39.197  38.463  0.00  0   B
+ATOM     3407    C   CE .  LYS   B .  177 ?   26.663  38.511  41.999  0.00  0   B
+ATOM     3309    C   CB .  ASP   B .  164 ?   29.556  43.103  36.104  0.00  0   B
+ATOM     3731    C   CG .  LEU   B .  218 ?   26.746  38.765  37.215  0.00  0   B
+ATOM     3732    C  CD1 .  LEU   B .  218 ?   26.904  39.928  36.336  0.00  0   B
+ATOM     3400    N    N .  LYS   B .  177 ?   22.059  41.042  41.095  0.00  0   B
+ATOM     3404    C   CB .  LYS   B .  177 ?   23.625  40.732  42.913  0.00  0   B
+ATOM     3311    C   CA .  THR   B .  165 ?   26.568  46.000  38.856  0.00  0   B
+ATOM     3310    N    N .  THR   B .  165 ?   27.717  45.708  37.984 -1.09  0   B
+ATOM     3307    C    C .  ASP   B .  164 ?   27.840  44.547  37.321  0.00  0   B
+ATOM     3713    O    O .  ILE   B .  216 ?   28.851  36.052  40.595 -4.02  0   B
+ATOM     3707    C   CA .  GLY   B .  215 ?   32.598  35.981  43.265  0.00  0   B
+ATOM     3709    O    O .  GLY   B .  215 ?   32.021  34.395  41.605  0.00  0   B
+ATOM     3708    C    C .  GLY   B .  215 ?   31.630  35.052  42.556  0.00  0   B
+ATOM     3706    N    N .  GLY   B .  215 ?   31.992  36.921  44.159  0.00  0   B
+ATOM     3700    C   CA .  PRO   B .  214 ?   30.804  37.638  46.187  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket30_env_atm.cif b/tests/reference_output/123abc_out/pocket30_env_atm.cif
new file mode 100644
index 00000000..0d970534
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket30_env_atm.cif
@@ -0,0 +1,70 @@
+data_pocket30_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3305    N    N .  ASP   B .  164 ?   29.908  45.575  36.198  0.00  0   B
+ATOM     3306    C   CA .  ASP   B .  164 ?   28.891  44.496  36.165  0.00  0   B
+ATOM     3307    C    C .  ASP   B .  164 ?   27.840  44.547  37.321  0.00  0   B
+ATOM     3308    O    O .  ASP   B .  164 ?   27.151  43.554  37.600 -1.21  0   B
+ATOM     3309    C   CB .  ASP   B .  164 ?   29.556  43.103  36.104  0.00  0   B
+ATOM     3310    N    N .  THR   B .  165 ?   27.717  45.708  37.984 -1.09  0   B
+ATOM     3311    C   CA .  THR   B .  165 ?   26.568  46.000  38.856  0.00  0   B
+ATOM     3312    C    C .  THR   B .  165 ?   25.293  45.859  38.052  0.00  0   B
+ATOM     3313    O    O .  THR   B .  165 ?   24.462  45.035  38.384 -2.14  0   B
+ATOM     3314    C   CB .  THR   B .  165 ?   26.698  47.367  39.497  0.00  0   B
+ATOM     3315    O  OG1 .  THR   B .  165 ?   27.785  47.295  40.411 -2.69  0   B
+ATOM     3392    N    N .  ILE   B .  176 ?   21.472  42.362  38.641  0.00  0   B
+ATOM     3393    C   CA .  ILE   B .  176 ?   21.108  40.929  38.881  0.00  0   B
+ATOM     3394    C    C .  ILE   B .  176 ?   21.071  40.558  40.347  0.00  0   B
+ATOM     3396    C   CB .  ILE   B .  176 ?   21.966  39.989  38.044  0.00  0   B
+ATOM     3400    N    N .  LYS   B .  177 ?   22.059  41.042  41.095  0.00  0   B
+ATOM     3401    C   CA .  LYS   B .  177 ?   22.185  40.603  42.480  0.00  0   B
+ATOM     3404    C   CB .  LYS   B .  177 ?   23.625  40.732  42.913  0.00  0   B
+ATOM     3405    C   CG .  LYS   B .  177 ?   24.464  39.615  42.306  0.00  0   B
+ATOM     3406    C   CD .  LYS   B .  177 ?   25.964  39.772  42.543  0.00  0   B
+ATOM     3407    C   CE .  LYS   B .  177 ?   26.663  38.511  41.999  0.00  0   B
+ATOM     3408    N   NZ .  LYS   B .  177 ?   28.079  38.314  42.470  0.00  0   B
+ATOM     3419    C  CE3 .  TRP   B .  178 ?   22.913  44.513  43.164  0.00  0   B
+ATOM     3421    C  CZ3 .  TRP   B .  178 ?   24.294  44.617  43.200  0.00  0   B
+ATOM     3422    C  CH2 .  TRP   B .  178 ?   24.948  45.190  44.295  0.00  0   B
+ATOM     3675    C   CA .  SER   B .  211 ?   29.156  43.225  47.157  0.00  0   B
+ATOM     3676    C    C .  SER   B .  211 ?   28.502  41.873  47.480  0.00  0   B
+ATOM     3677    O    O .  SER   B .  211 ?   29.157  40.946  47.931 -1.07  0   B
+ATOM     3678    C   CB .  SER   B .  211 ?   30.018  43.102  45.878  0.00  0   B
+ATOM     3679    O   OG .  SER   B .  211 ?   30.571  44.344  45.570  0.00  0   B
+ATOM     3680    N    N .  PRO   B .  212 ?   27.212  41.746  47.193  0.00  0   B
+ATOM     3683    O    O .  PRO   B .  212 ?   27.502  39.687  45.538 -1.07  0   B
+ATOM     3685    C   CG .  PRO   B .  212 ?   25.063  42.030  46.210  0.00  0   B
+ATOM     3686    C   CD .  PRO   B .  212 ?   26.363  42.775  46.525  0.00  0   B
+ATOM     3689    C    C .  TYR   B .  213 ?   28.452  37.120  45.720  0.00  0   B
+ATOM     3690    O    O .  TYR   B .  213 ?   28.681  37.094  44.519  0.00  0   B
+ATOM     3699    N    N .  PRO   B .  214 ?   29.411  37.369  46.621  0.00  0   B
+ATOM     3700    C   CA .  PRO   B .  214 ?   30.804  37.638  46.187  0.00  0   B
+ATOM     3701    C    C .  PRO   B .  214 ?   31.439  36.545  45.323  0.00  0   B
+ATOM     3703    C   CB .  PRO   B .  214 ?   31.573  37.783  47.505  0.00  0   B
+ATOM     3706    N    N .  GLY   B .  215 ?   31.992  36.921  44.159  0.00  0   B
+ATOM     3707    C   CA .  GLY   B .  215 ?   32.598  35.981  43.265  0.00  0   B
+ATOM     3708    C    C .  GLY   B .  215 ?   31.630  35.052  42.556  0.00  0   B
+ATOM     3709    O    O .  GLY   B .  215 ?   32.021  34.395  41.605  0.00  0   B
+ATOM     3710    N    N .  ILE   B .  216 ?   30.363  34.987  42.973  0.00  0   B
+ATOM     3712    C    C .  ILE   B .  216 ?   29.102  34.842  40.748  0.00  0   B
+ATOM     3713    O    O .  ILE   B .  216 ?   28.851  36.052  40.595 -4.02  0   B
+ATOM     3731    C   CG .  LEU   B .  218 ?   26.746  38.765  37.215  0.00  0   B
+ATOM     3732    C  CD1 .  LEU   B .  218 ?   26.904  39.928  36.336  0.00  0   B
+ATOM     3733    C  CD2 .  LEU   B .  218 ?   25.994  39.197  38.463  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket30_vert.pqr b/tests/reference_output/123abc_out/pocket30_vert.pqr
new file mode 100644
index 00000000..9007611a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket30_vert.pqr
@@ -0,0 +1,37 @@
+ATOM      1    O STP    30      25.303  42.215  40.193    0.00     3.45
+ATOM      2    C STP    30      27.634  42.997  43.087    0.00     3.67
+ATOM      3    O STP    30      28.816  41.620  43.024    0.00     3.43
+ATOM      4    O STP    30      28.197  43.828  42.381    0.00     4.01
+ATOM      5    O STP    30      29.389  42.532  41.417    0.00     4.54
+ATOM      6    O STP    30      28.595  43.188  41.728    0.00     4.39
+ATOM      7    O STP    30      29.082  43.230  41.561    0.00     4.42
+ATOM      8    C STP    30      27.772  43.115  42.802    0.00     3.81
+ATOM      9    C STP    30      28.201  43.368  42.027    0.00     4.27
+ATOM     10    C STP    30      28.166  43.672  42.274    0.00     4.09
+ATOM     11    O STP    30      25.700  42.692  40.653    0.00     3.49
+ATOM     12    C STP    30      27.305  42.901  43.192    0.00     3.47
+ATOM     13    C STP    30      28.401  41.155  40.285    0.00     3.60
+ATOM     14    O STP    30      28.504  41.305  40.265    0.00     3.74
+ATOM     15    O STP    30      29.603  40.881  39.599    0.00     4.14
+ATOM     16    C STP    30      29.848  40.536  39.396    0.00     4.18
+ATOM     17    C STP    30      29.258  40.864  39.048    0.00     3.71
+ATOM     18    C STP    30      29.420  40.729  39.072    0.00     3.80
+ATOM     19    C STP    30      25.323  42.122  40.126    0.00     3.43
+ATOM     20    O STP    30      25.150  42.118  40.058    0.00     3.43
+ATOM     21    O STP    30      25.230  42.139  40.088    0.00     3.45
+ATOM     22    C STP    30      25.268  42.324  40.343    0.00     3.44
+ATOM     23    C STP    30      25.427  42.601  40.635    0.00     3.45
+ATOM     24    O STP    30      25.135  42.267  40.264    0.00     3.41
+ATOM     25    O STP    30      28.111  43.296  41.694    0.00     4.21
+ATOM     26    C STP    30      28.001  43.337  41.745    0.00     4.18
+ATOM     27    C STP    30      27.720  43.263  41.575    0.00     4.03
+ATOM     28    O STP    30      28.540  43.776  40.958    0.00     3.64
+ATOM     29    O STP    30      29.930  43.371  41.184    0.00     4.54
+ATOM     30    O STP    30      29.990  43.359  41.159    0.00     4.56
+ATOM     31    O STP    30      30.681  39.929  39.133    0.00     4.53
+ATOM     32    O STP    30      32.056  37.717  40.107    0.00     3.64
+ATOM     33    O STP    30      31.781  39.145  40.531    0.00     4.26
+ATOM     34    O STP    30      30.799  40.297  43.755    0.00     3.60
+ATOM     35    O STP    30      30.525  40.269  43.951    0.00     3.46
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket31_atm.cif b/tests/reference_output/123abc_out/pocket31_atm.cif
new file mode 100644
index 00000000..a0e7c136
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket31_atm.cif
@@ -0,0 +1,64 @@
+data_pocket31_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    31:
+0  - Pocket Score                      : -0.0515
+1  - Drug Score                        : 0.0073
+2  - Number of alpha spheres           :    29
+3  - Mean alpha-sphere radius          : 3.8569
+4  - Mean alpha-sphere Solvent Acc.    : 0.4383
+5  - Mean B-factor of pocket residues  : 0.7965
+6  - Hydrophobicity Score              : 14.5000
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 4.1250
+9  - Pocket volume (Monte Carlo)       : 311.7435
+10  -Pocket volume (convex hull)       : 18.5779
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 19.0000
+13 - Number of apolar alpha sphere     :    20
+14 - Proportion of apolar alpha sphere : 0.6897
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      578    C  CE1 .  PHE   A .   84 ?    9.022   7.022  32.326  0.00  0   A
+ATOM      347    C   CB .  VAL   A .   53 ?    9.518  11.423  34.079  0.00  0   A
+ATOM      318    C   CB .  ASP   A .   49 ?   15.460   8.001  36.408  0.00  0   A
+ATOM      576    C  CD1 .  PHE   A .   84 ?   10.020   7.279  31.353  0.00  0   A
+ATOM      325    O    O .  THR   A .   50 ?   13.753  11.886  36.017 -0.54  0   A
+ATOM      321    O  OD2 .  ASP   A .   49 ?   14.516   5.990  37.244 -0.95  0   A
+ATOM      349    C  CG2 .  VAL   A .   53 ?    8.506  10.392  33.534  0.00  0   A
+ATOM      561    C   CG .  PRO   A .   82 ?   10.732   3.280  34.195  0.00  0   A
+ATOM      348    C  CG1 .  VAL   A .   53 ?    9.081  12.091  35.427  0.00  0   A
+ATOM      319    C   CG .  ASP   A .   49 ?   15.469   6.493  36.614  0.00  0   A
+ATOM      560    C   CB .  PRO   A .   82 ?   12.030   2.927  33.492  0.00  0   A
+ATOM      564    C   CA .  PRO   A .   83 ?   14.000   2.962  30.575  0.00  0   A
+ATOM      320    O  OD1 .  ASP   A .   49 ?   16.422   5.816  36.164 -0.95  0   A
+ATOM      568    C   CG .  PRO   A .   83 ?   15.808   1.347  30.237  0.00  0   A
+ATOM      563    N    N .  PRO   A .   83 ?   13.592   1.581  30.904  0.00  0   A
+ATOM      304    O    O .  LEU   A .   46 ?   16.573   7.011  31.379 -2.14  0   A
+ATOM      570    N    N .  PHE   A .   84 ?   12.779   4.833  29.577  0.00  0   A
+ATOM      567    C   CB .  PRO   A .   83 ?   15.457   2.812  30.082  0.00  0   A
+ATOM      312    O    O .  LYS   A .   47 ?   19.128   6.617  33.897  0.00  0   A
+ATOM      308    C  CD2 .  LEU   A .   46 ?   12.808  10.745  31.273  0.00  0   A
+ATOM      306    C   CG .  LEU   A .   46 ?   14.285  10.407  31.218  0.00  0   A
+ATOM      305    C   CB .  LEU   A .   46 ?   14.483   9.154  30.366  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket31_env_atm.cif b/tests/reference_output/123abc_out/pocket31_env_atm.cif
new file mode 100644
index 00000000..3bab0636
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket31_env_atm.cif
@@ -0,0 +1,54 @@
+data_pocket31_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      302    C   CA .  LEU   A .   46 ?   15.918   8.854  29.945  0.00  0   A
+ATOM      303    C    C .  LEU   A .   46 ?   16.720   8.211  31.087  0.00  0   A
+ATOM      304    O    O .  LEU   A .   46 ?   16.573   7.011  31.379 -2.14  0   A
+ATOM      305    C   CB .  LEU   A .   46 ?   14.483   9.154  30.366  0.00  0   A
+ATOM      306    C   CG .  LEU   A .   46 ?   14.285  10.407  31.218  0.00  0   A
+ATOM      308    C  CD2 .  LEU   A .   46 ?   12.808  10.745  31.273  0.00  0   A
+ATOM      311    C    C .  LYS   A .   47 ?   18.202   7.333  33.490  0.00  0   A
+ATOM      312    O    O .  LYS   A .   47 ?   19.128   6.617  33.897  0.00  0   A
+ATOM      318    C   CB .  ASP   A .   49 ?   15.460   8.001  36.408  0.00  0   A
+ATOM      319    C   CG .  ASP   A .   49 ?   15.469   6.493  36.614  0.00  0   A
+ATOM      320    O  OD1 .  ASP   A .   49 ?   16.422   5.816  36.164 -0.95  0   A
+ATOM      321    O  OD2 .  ASP   A .   49 ?   14.516   5.990  37.244 -0.95  0   A
+ATOM      325    O    O .  THR   A .   50 ?   13.753  11.886  36.017 -0.54  0   A
+ATOM      344    C   CA .  VAL   A .   53 ?    9.902  12.497  32.989  0.00  0   A
+ATOM      347    C   CB .  VAL   A .   53 ?    9.518  11.423  34.079  0.00  0   A
+ATOM      348    C  CG1 .  VAL   A .   53 ?    9.081  12.091  35.427  0.00  0   A
+ATOM      349    C  CG2 .  VAL   A .   53 ?    8.506  10.392  33.534  0.00  0   A
+ATOM      557    C   CA .  PRO   A .   82 ?   11.584   2.421  32.113  0.00  0   A
+ATOM      558    C    C .  PRO   A .   82 ?   12.478   1.262  31.610  0.00  0   A
+ATOM      560    C   CB .  PRO   A .   82 ?   12.030   2.927  33.492  0.00  0   A
+ATOM      561    C   CG .  PRO   A .   82 ?   10.732   3.280  34.195  0.00  0   A
+ATOM      563    N    N .  PRO   A .   83 ?   13.592   1.581  30.904  0.00  0   A
+ATOM      564    C   CA .  PRO   A .   83 ?   14.000   2.962  30.575  0.00  0   A
+ATOM      565    C    C .  PRO   A .   83 ?   13.073   3.538  29.477  0.00  0   A
+ATOM      567    C   CB .  PRO   A .   83 ?   15.457   2.812  30.082  0.00  0   A
+ATOM      568    C   CG .  PRO   A .   83 ?   15.808   1.347  30.237  0.00  0   A
+ATOM      569    C   CD .  PRO   A .   83 ?   14.509   0.587  30.313  0.00  0   A
+ATOM      570    N    N .  PHE   A .   84 ?   12.779   4.833  29.577  0.00  0   A
+ATOM      571    C   CA .  PHE   A .   84 ?   11.890   5.469  28.614  0.00  0   A
+ATOM      574    C   CB .  PHE   A .   84 ?   11.248   6.723  29.215  0.00  0   A
+ATOM      575    C   CG .  PHE   A .   84 ?   10.188   6.434  30.264  0.00  0   A
+ATOM      576    C  CD1 .  PHE   A .   84 ?   10.020   7.279  31.353  0.00  0   A
+ATOM      578    C  CE1 .  PHE   A .   84 ?    9.022   7.022  32.326  0.00  0   A
+ATOM      580    C   CZ .  PHE   A .   84 ?    8.195   5.904  32.211  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket31_vert.pqr b/tests/reference_output/123abc_out/pocket31_vert.pqr
new file mode 100644
index 00000000..e7d0b793
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket31_vert.pqr
@@ -0,0 +1,31 @@
+ATOM      1    C STP    31      11.941   8.349  34.639    0.00     3.95
+ATOM      2    O STP    31      11.350   8.533  36.417    0.00     4.14
+ATOM      3    C STP    31      10.851   7.890  36.101    0.00     4.28
+ATOM      4    C STP    31      11.466   8.078  35.454    0.00     4.11
+ATOM      5    C STP    31      12.140   6.767  34.425    0.00     3.77
+ATOM      6    C STP    31      12.124   7.405  34.577    0.00     3.85
+ATOM      7    C STP    31      10.334   7.929  36.985    0.00     4.62
+ATOM      8    O STP    31      11.119   8.605  36.905    0.00     4.30
+ATOM      9    C STP    31      12.720   6.889  34.009    0.00     3.81
+ATOM     10    C STP    31      15.929   2.551  33.997    0.00     3.95
+ATOM     11    C STP    31      12.489   6.616  34.126    0.00     3.77
+ATOM     12    C STP    31      12.783   6.645  33.908    0.00     3.82
+ATOM     13    C STP    31      15.809   2.433  33.914    0.00     3.83
+ATOM     14    O STP    31      14.207   5.626  33.503    0.00     3.47
+ATOM     15    C STP    31      13.275   6.812  33.423    0.00     3.89
+ATOM     16    O STP    31      14.877   4.783  33.313    0.00     3.40
+ATOM     17    C STP    31      13.267   6.620  33.403    0.00     3.90
+ATOM     18    O STP    31      13.259   6.376  32.913    0.00     3.71
+ATOM     19    C STP    31      15.934   2.557  33.992    0.00     3.95
+ATOM     20    O STP    31      15.834   4.198  33.197    0.00     3.43
+ATOM     21    O STP    31      17.535   2.896  33.570    0.00     4.06
+ATOM     22    O STP    31      16.888   3.928  33.163    0.00     3.58
+ATOM     23    C STP    31      12.216   8.719  34.482    0.00     3.84
+ATOM     24    C STP    31      12.122   8.514  34.421    0.00     3.92
+ATOM     25    C STP    31      12.996   7.792  33.583    0.00     3.75
+ATOM     26    C STP    31      13.056   7.708  33.531    0.00     3.76
+ATOM     27    C STP    31      13.286   7.078  33.373    0.00     3.85
+ATOM     28    O STP    31      13.272   6.667  32.533    0.00     3.51
+ATOM     29    C STP    31      12.989   7.793  33.391    0.00     3.64
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket32_atm.cif b/tests/reference_output/123abc_out/pocket32_atm.cif
new file mode 100644
index 00000000..b26aaf77
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket32_atm.cif
@@ -0,0 +1,60 @@
+data_pocket32_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    32:
+0  - Pocket Score                      : -0.0556
+1  - Drug Score                        : 0.0003
+2  - Number of alpha spheres           :    28
+3  - Mean alpha-sphere radius          : 3.9447
+4  - Mean alpha-sphere Solvent Acc.    : 0.4561
+5  - Mean B-factor of pocket residues  : 0.1854
+6  - Hydrophobicity Score              : 37.2000
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 5.0000
+9  - Pocket volume (Monte Carlo)       : 356.0664
+10  -Pocket volume (convex hull)       : 14.9179
+11 - Charge Score                      :     3
+12 - Local hydrophobic density Score   : 8.0000
+13 - Number of apolar alpha sphere     :     9
+14 - Proportion of apolar alpha sphere : 0.3214
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2552    O    O .  HIS   B .   68 ?   11.190  62.764  53.093 -4.69  0   B
+ATOM     2594    C   CG .  GLN   B .   73 ?   13.080  68.321  50.358  0.00  0   B
+ATOM     2548    C   CB .  LYS   B .   67 ?    6.504  65.116  50.895  0.00  0   B
+ATOM     2597    N  NE2 .  GLN   B .   73 ?   12.729  70.253  51.868  0.00  0   B
+ATOM     2549    N    N .  HIS   B .   68 ?    8.770  62.722  52.136  0.00  0   B
+ATOM     2100    C  CH2 .  TRP   B .    8 ?    8.021  70.120  46.212  0.00  0   B
+ATOM     2601    O    O .  LEU   B .   74 ?   11.642  69.555  47.135 -1.48  0   B
+ATOM     2595    C   CD .  GLN   B .   73 ?   13.604  69.305  51.438  0.00  0   B
+ATOM     3222    N   NZ .  LYS   B .  151 ?   15.951  64.984  53.909  0.00  0   B
+ATOM     2596    O  OE1 .  GLN   B .   73 ?   14.783  69.222  51.879 -1.88  0   B
+ATOM     2560    C   CA .  PRO   B .   69 ?   11.828  62.498  55.801  0.00  0   B
+ATOM     2545    C   CA .  LYS   B .   67 ?    7.422  63.917  50.500  0.00  0   B
+ATOM     2590    C   CA .  GLN   B .   73 ?   13.804  66.159  48.996  0.00  0   B
+ATOM     2539    O    O .  ILE   B .   66 ?    7.780  64.424  47.789 -7.50  0   B
+ATOM     2585    O    O .  VAL   B .   72 ?   13.589  63.555  47.823 -6.43  0   B
+ATOM     2598    N    N .  LEU   B .   74 ?   12.978  66.960  46.855 -1.09  0   B
+ATOM     2577    O    O .  LEU   B .   71 ?   13.536  62.679  50.816  0.00  0   B
+ATOM     2593    C   CB .  GLN   B .   73 ?   13.894  67.022  50.290  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket32_env_atm.cif b/tests/reference_output/123abc_out/pocket32_env_atm.cif
new file mode 100644
index 00000000..cf0015c7
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket32_env_atm.cif
@@ -0,0 +1,57 @@
+data_pocket32_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2098    C  CZ2 .  TRP   B .    8 ?    6.790  69.994  45.595  0.00  0   B
+ATOM     2099    C  CZ3 .  TRP   B .    8 ?    9.064  70.864  45.620  0.00  0   B
+ATOM     2100    C  CH2 .  TRP   B .    8 ?    8.021  70.120  46.212  0.00  0   B
+ATOM     2538    C    C .  ILE   B .   66 ?    7.161  63.422  48.167  0.00  0   B
+ATOM     2539    O    O .  ILE   B .   66 ?    7.780  64.424  47.789 -7.50  0   B
+ATOM     2544    N    N .  LYS   B .   67 ?    6.861  63.173  49.437  0.00  0   B
+ATOM     2545    C   CA .  LYS   B .   67 ?    7.422  63.917  50.500  0.00  0   B
+ATOM     2546    C    C .  LYS   B .   67 ?    7.553  62.953  51.657  0.00  0   B
+ATOM     2548    C   CB .  LYS   B .   67 ?    6.504  65.116  50.895  0.00  0   B
+ATOM     2549    N    N .  HIS   B .   68 ?    8.770  62.722  52.136  0.00  0   B
+ATOM     2550    C   CA .  HIS   B .   68 ?    8.991  61.888  53.306  0.00  0   B
+ATOM     2551    C    C .  HIS   B .   68 ?   10.325  62.284  53.850  0.00  0   B
+ATOM     2552    O    O .  HIS   B .   68 ?   11.190  62.764  53.093 -4.69  0   B
+ATOM     2559    N    N .  PRO   B .   69 ?   10.515  62.185  55.179  0.00  0   B
+ATOM     2560    C   CA .  PRO   B .   69 ?   11.828  62.498  55.801  0.00  0   B
+ATOM     2561    C    C .  PRO   B .   69 ?   13.029  61.650  55.401  0.00  0   B
+ATOM     2562    O    O .  PRO   B .   69 ?   14.205  62.058  55.580 -3.21  0   B
+ATOM     2563    C   CB .  PRO   B .   69 ?   11.564  62.397  57.308  0.00  0   B
+ATOM     2576    C    C .  LEU   B .   71 ?   13.846  61.648  50.258  0.00  0   B
+ATOM     2577    O    O .  LEU   B .   71 ?   13.536  62.679  50.816  0.00  0   B
+ATOM     2578    C   CB .  LEU   B .   71 ?   11.847  60.163  50.003  0.00  0   B
+ATOM     2584    C    C .  VAL   B .   72 ?   14.568  63.839  48.524  0.00  0   B
+ATOM     2585    O    O .  VAL   B .   72 ?   13.589  63.555  47.823 -6.43  0   B
+ATOM     2589    N    N .  GLN   B .   73 ?   14.804  65.056  49.026  0.00  0   B
+ATOM     2590    C   CA .  GLN   B .   73 ?   13.804  66.159  48.996  0.00  0   B
+ATOM     2591    C    C .  GLN   B .   73 ?   13.976  67.021  47.738  0.00  0   B
+ATOM     2593    C   CB .  GLN   B .   73 ?   13.894  67.022  50.290  0.00  0   B
+ATOM     2594    C   CG .  GLN   B .   73 ?   13.080  68.321  50.358  0.00  0   B
+ATOM     2595    C   CD .  GLN   B .   73 ?   13.604  69.305  51.438  0.00  0   B
+ATOM     2596    O  OE1 .  GLN   B .   73 ?   14.783  69.222  51.879 -1.88  0   B
+ATOM     2597    N  NE2 .  GLN   B .   73 ?   12.729  70.253  51.868  0.00  0   B
+ATOM     2598    N    N .  LEU   B .   74 ?   12.978  66.960  46.855 -1.09  0   B
+ATOM     2599    C   CA .  LEU   B .   74 ?   12.751  67.909  45.778  0.00  0   B
+ATOM     2600    C    C .  LEU   B .   74 ?   12.544  69.318  46.298  0.00  0   B
+ATOM     2601    O    O .  LEU   B .   74 ?   11.642  69.555  47.135 -1.48  0   B
+ATOM     2602    C   CB .  LEU   B .   74 ?   11.545  67.505  44.911  0.00  0   B
+ATOM     3222    N   NZ .  LYS   B .  151 ?   15.951  64.984  53.909  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket32_vert.pqr b/tests/reference_output/123abc_out/pocket32_vert.pqr
new file mode 100644
index 00000000..9133296d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket32_vert.pqr
@@ -0,0 +1,30 @@
+ATOM      1    O STP    32       9.834  67.069  53.237    0.00     4.52
+ATOM      2    O STP    32       9.989  66.615  52.422    0.00     4.09
+ATOM      3    C STP    32       8.667  69.004  50.490    0.00     4.47
+ATOM      4    O STP    32       8.762  69.085  50.409    0.00     4.39
+ATOM      5    C STP    32       8.744  68.816  50.313    0.00     4.36
+ATOM      6    O STP    32      12.655  67.582  55.455    0.00     4.47
+ATOM      7    O STP    32      11.072  66.898  53.744    0.00     4.19
+ATOM      8    O STP    32      11.668  66.953  54.834    0.00     4.56
+ATOM      9    O STP    32      12.028  67.109  55.223    0.00     4.65
+ATOM     10    O STP    32      11.987  66.813  54.745    0.00     4.45
+ATOM     11    C STP    32      10.039  66.443  51.999    0.00     3.93
+ATOM     12    O STP    32      10.715  65.348  50.642    0.00     3.59
+ATOM     13    O STP    32      10.498  65.826  51.169    0.00     3.68
+ATOM     14    O STP    32      10.757  64.549  49.632    0.00     3.50
+ATOM     15    O STP    32       8.845  67.882  49.348    0.00     3.94
+ATOM     16    O STP    32      10.088  66.899  48.980    0.00     3.59
+ATOM     17    O STP    32      10.288  66.538  49.115    0.00     3.54
+ATOM     18    C STP    32      10.276  66.069  49.853    0.00     3.63
+ATOM     19    O STP    32       9.288  67.580  49.598    0.00     3.94
+ATOM     20    C STP    32       9.672  66.847  49.918    0.00     3.74
+ATOM     21    O STP    32      10.852  64.851  50.318    0.00     3.49
+ATOM     22    O STP    32      10.802  64.764  50.143    0.00     3.50
+ATOM     23    O STP    32      10.778  64.525  49.682    0.00     3.51
+ATOM     24    C STP    32      10.708  65.383  50.667    0.00     3.60
+ATOM     25    C STP    32      10.502  65.796  50.405    0.00     3.61
+ATOM     26    C STP    32      10.532  65.779  51.099    0.00     3.67
+ATOM     27    O STP    32      12.297  66.474  53.857    0.00     3.95
+ATOM     28    C STP    32      11.962  66.542  53.637    0.00     3.89
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket33_atm.cif b/tests/reference_output/123abc_out/pocket33_atm.cif
new file mode 100644
index 00000000..b3fe6f76
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket33_atm.cif
@@ -0,0 +1,71 @@
+data_pocket33_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    33:
+0  - Pocket Score                      : -0.0559
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    39
+3  - Mean alpha-sphere radius          : 3.7737
+4  - Mean alpha-sphere Solvent Acc.    : 0.3632
+5  - Mean B-factor of pocket residues  : 0.1546
+6  - Hydrophobicity Score              : 21.2500
+7  - Polarity Score                    :    12
+8  - Amino Acid based volume Score     : 4.6875
+9  - Pocket volume (Monte Carlo)       : 433.9429
+10  -Pocket volume (convex hull)       : 79.9433
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 8.0000
+13 - Number of apolar alpha sphere     :    12
+14 - Proportion of apolar alpha sphere : 0.3077
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5991    O  OE2 .  GLU   C .  239 ?   33.082  48.141  38.837 -4.43  0   C
+ATOM     2820    N  NH1 .  ARG   B .  101 ?   32.415  49.637  46.867  0.00  0   B
+ATOM     3315    O  OG1 .  THR   B .  165 ?   27.785  47.295  40.411 -2.69  0   B
+ATOM     3679    O   OG .  SER   B .  211 ?   30.571  44.344  45.570  0.00  0   B
+ATOM     3628    O  OE1 .  GLU   B .  204 ?   25.049  47.777  48.346  0.00  0   B
+ATOM     3675    C   CA .  SER   B .  211 ?   29.156  43.225  47.157  0.00  0   B
+ATOM     3422    C  CH2 .  TRP   B .  178 ?   24.948  45.190  44.295  0.00  0   B
+ATOM     3420    C  CZ2 .  TRP   B .  178 ?   24.271  45.652  45.407  0.00  0   B
+ATOM     2821    N  NH2 .  ARG   B .  101 ?   31.115  47.833  47.466 -2.61  0   B
+ATOM     3669    O    O .  MET   B .  210 ?   28.182  44.516  49.518  0.00  0   B
+ATOM     2242    C  CE2 .  TYR   B .   26 ?   25.430  59.279  43.261  0.00  0   B
+ATOM     3293    C   CE .  MET   B .  161 ?   26.781  52.972  40.791  0.00  0   B
+ATOM     3264    C  CD1 .  LEU   B .  157 ?   23.447  54.265  41.302  0.00  0   B
+ATOM     3265    C  CD2 .  LEU   B .  157 ?   24.047  56.043  39.564  0.00  0   B
+ATOM     5990    O  OE1 .  GLU   C .  239 ?   33.030  50.320  38.639 -1.62  0   C
+ATOM     3291    C   CG .  MET   B .  161 ?   27.612  51.526  38.485  0.00  0   B
+ATOM     3292    S   SD .  MET   B .  161 ?   26.854  51.297  40.129  0.00  0   B
+ATOM     3299    O  OG1 .  THR   B .  162 ?   32.015  51.934  37.284 -1.21  0   B
+ATOM     2229    C   CG .  GLN   B .   25 ?   29.480  57.926  41.503  0.00  0   B
+ATOM     2232    N  NE2 .  GLN   B .   25 ?   29.244  57.286  43.822 -1.93  0   B
+ATOM     3131    O    O .  ARG   B .  140 ?   23.457  55.144  45.161 -1.07  0   B
+ATOM     3132    C   CB .  ARG   B .  140 ?   24.715  52.271  44.626  0.00  0   B
+ATOM     2764    C   CG .  ASN   B .   95 ?   27.203  56.454  47.356  0.00  0   B
+ATOM     2782    C  CD2 .  LEU   B .   97 ?   28.304  50.650  46.399  0.00  0   B
+ATOM     2781    C  CD1 .  LEU   B .   97 ?   27.928  49.668  48.729  0.00  0   B
+ATOM     3137    N  NH1 .  ARG   B .  140 ?   23.339  48.032  43.234 -2.19  0   B
+ATOM     3134    C   CD .  ARG   B .  140 ?   24.061  50.742  42.718  0.00  0   B
+ATOM     2789    O  OD1 .  ASP   B .   98 ?   31.430  54.227  47.147 -5.09  0   B
+ATOM     2766    N  ND2 .  ASN   B .   95 ?   27.312  55.250  47.801 -2.19  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket33_env_atm.cif b/tests/reference_output/123abc_out/pocket33_env_atm.cif
new file mode 100644
index 00000000..5a78a88f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket33_env_atm.cif
@@ -0,0 +1,78 @@
+data_pocket33_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2226    C    C .  GLN   B .   25 ?   27.939  59.013  38.921  0.00  0   B
+ATOM     2227    O    O .  GLN   B .   25 ?   27.350  57.919  38.806 -3.21  0   B
+ATOM     2229    C   CG .  GLN   B .   25 ?   29.480  57.926  41.503  0.00  0   B
+ATOM     2230    C   CD .  GLN   B .   25 ?   29.674  58.204  42.986  0.00  0   B
+ATOM     2232    N  NE2 .  GLN   B .   25 ?   29.244  57.286  43.822 -1.93  0   B
+ATOM     2240    C  CD2 .  TYR   B .   26 ?   25.035  59.577  41.953  0.00  0   B
+ATOM     2242    C  CE2 .  TYR   B .   26 ?   25.430  59.279  43.261  0.00  0   B
+ATOM     2243    C   CZ .  TYR   B .   26 ?   26.444  59.997  43.875  0.00  0   B
+ATOM     2763    C   CB .  ASN   B .   95 ?   25.931  57.078  47.584  0.00  0   B
+ATOM     2764    C   CG .  ASN   B .   95 ?   27.203  56.454  47.356  0.00  0   B
+ATOM     2765    O  OD1 .  ASN   B .   95 ?   28.158  57.076  46.868 -2.14  0   B
+ATOM     2766    N  ND2 .  ASN   B .   95 ?   27.312  55.250  47.801 -2.19  0   B
+ATOM     2779    C   CB .  LEU   B .   97 ?   27.381  52.063  48.248  0.00  0   B
+ATOM     2780    C   CG .  LEU   B .   97 ?   28.312  50.918  47.888  0.00  0   B
+ATOM     2781    C  CD1 .  LEU   B .   97 ?   27.928  49.668  48.729  0.00  0   B
+ATOM     2782    C  CD2 .  LEU   B .   97 ?   28.304  50.650  46.399  0.00  0   B
+ATOM     2788    C   CG .  ASP   B .   98 ?   31.168  55.392  47.561  0.00  0   B
+ATOM     2789    O  OD1 .  ASP   B .   98 ?   31.430  54.227  47.147 -5.09  0   B
+ATOM     2790    O  OD2 .  ASP   B .   98 ?   30.977  56.310  46.763 -0.54  0   B
+ATOM     2819    C   CZ .  ARG   B .  101 ?   31.855  48.898  47.794  0.00  0   B
+ATOM     2820    N  NH1 .  ARG   B .  101 ?   32.415  49.637  46.867  0.00  0   B
+ATOM     2821    N  NH2 .  ARG   B .  101 ?   31.115  47.833  47.466 -2.61  0   B
+ATOM     3129    C   CA .  ARG   B .  140 ?   24.210  52.962  45.918  0.00  0   B
+ATOM     3130    C    C .  ARG   B .  140 ?   23.149  54.033  45.618  0.00  0   B
+ATOM     3131    O    O .  ARG   B .  140 ?   23.457  55.144  45.161 -1.07  0   B
+ATOM     3132    C   CB .  ARG   B .  140 ?   24.715  52.271  44.626  0.00  0   B
+ATOM     3133    C   CG .  ARG   B .  140 ?   23.643  51.417  43.981  0.00  0   B
+ATOM     3134    C   CD .  ARG   B .  140 ?   24.061  50.742  42.718  0.00  0   B
+ATOM     3135    N   NE .  ARG   B .  140 ?   22.920  50.005  42.161  0.00  0   B
+ATOM     3136    C   CZ .  ARG   B .  140 ?   22.618  48.746  42.421  0.00  0   B
+ATOM     3137    N  NH1 .  ARG   B .  140 ?   23.339  48.032  43.234 -2.19  0   B
+ATOM     3249    C  CD1 .  PHE   B .  155 ?   22.205  57.740  43.459  0.00  0   B
+ATOM     3263    C   CG .  LEU   B .  157 ?   23.028  54.917  40.029  0.00  0   B
+ATOM     3264    C  CD1 .  LEU   B .  157 ?   23.447  54.265  41.302  0.00  0   B
+ATOM     3265    C  CD2 .  LEU   B .  157 ?   24.047  56.043  39.564  0.00  0   B
+ATOM     3291    C   CG .  MET   B .  161 ?   27.612  51.526  38.485  0.00  0   B
+ATOM     3292    S   SD .  MET   B .  161 ?   26.854  51.297  40.129  0.00  0   B
+ATOM     3293    C   CE .  MET   B .  161 ?   26.781  52.972  40.791  0.00  0   B
+ATOM     3299    O  OG1 .  THR   B .  162 ?   32.015  51.934  37.284 -1.21  0   B
+ATOM     3314    C   CB .  THR   B .  165 ?   26.698  47.367  39.497  0.00  0   B
+ATOM     3315    O  OG1 .  THR   B .  165 ?   27.785  47.295  40.411 -2.69  0   B
+ATOM     3316    C  CG2 .  THR   B .  165 ?   25.446  47.756  40.272  0.00  0   B
+ATOM     3420    C  CZ2 .  TRP   B .  178 ?   24.271  45.652  45.407  0.00  0   B
+ATOM     3421    C  CZ3 .  TRP   B .  178 ?   24.294  44.617  43.200  0.00  0   B
+ATOM     3422    C  CH2 .  TRP   B .  178 ?   24.948  45.190  44.295  0.00  0   B
+ATOM     3627    C   CD .  GLU   B .  204 ?   24.079  47.170  48.858  0.00  0   B
+ATOM     3628    O  OE1 .  GLU   B .  204 ?   25.049  47.777  48.346  0.00  0   B
+ATOM     3665    O    O .  GLY   B .  209 ?   30.493  47.107  49.961 -2.14  0   B
+ATOM     3668    C    C .  MET   B .  210 ?   29.396  44.197  49.395  0.00  0   B
+ATOM     3669    O    O .  MET   B .  210 ?   28.182  44.516  49.518  0.00  0   B
+ATOM     3674    N    N .  SER   B .  211 ?   29.944  43.690  48.275 -1.51  0   B
+ATOM     3675    C   CA .  SER   B .  211 ?   29.156  43.225  47.157  0.00  0   B
+ATOM     3678    C   CB .  SER   B .  211 ?   30.018  43.102  45.878  0.00  0   B
+ATOM     3679    O   OG .  SER   B .  211 ?   30.571  44.344  45.570  0.00  0   B
+ATOM     3686    C   CD .  PRO   B .  212 ?   26.363  42.775  46.525  0.00  0   B
+ATOM     5989    C   CD .  GLU   C .  239 ?   33.542  49.209  38.357  0.00  0   C
+ATOM     5990    O  OE1 .  GLU   C .  239 ?   33.030  50.320  38.639 -1.62  0   C
+ATOM     5991    O  OE2 .  GLU   C .  239 ?   33.082  48.141  38.837 -4.43  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket33_vert.pqr b/tests/reference_output/123abc_out/pocket33_vert.pqr
new file mode 100644
index 00000000..91ea2a64
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket33_vert.pqr
@@ -0,0 +1,41 @@
+ATOM      1    O STP    33      31.401  47.826  42.938    0.00     4.44
+ATOM      2    O STP    33      27.700  46.421  46.293    0.00     3.62
+ATOM      3    C STP    33      27.673  46.391  46.313    0.00     3.60
+ATOM      4    O STP    33      31.089  47.886  43.141    0.00     4.33
+ATOM      5    O STP    33      27.819  46.823  46.033    0.00     3.73
+ATOM      6    O STP    33      27.897  46.532  46.547    0.00     3.59
+ATOM      7    O STP    33      27.899  46.530  46.566    0.00     3.58
+ATOM      8    C STP    33      26.249  56.073  42.237    0.00     3.46
+ATOM      9    O STP    33      31.025  49.532  42.589    0.00     4.50
+ATOM     10    C STP    33      30.519  52.114  40.920    0.00     3.84
+ATOM     11    O STP    33      30.562  52.296  40.822    0.00     3.84
+ATOM     12    O STP    33      30.050  49.940  40.401    0.00     3.48
+ATOM     13    C STP    33      26.499  56.243  41.995    0.00     3.46
+ATOM     14    C STP    33      26.463  56.191  42.054    0.00     3.47
+ATOM     15    C STP    33      26.513  56.209  41.987    0.00     3.46
+ATOM     16    C STP    33      26.249  55.934  42.594    0.00     3.51
+ATOM     17    O STP    33      26.140  55.831  42.968    0.00     3.53
+ATOM     18    O STP    33      26.209  55.668  43.005    0.00     3.54
+ATOM     19    O STP    33      26.760  54.989  44.301    0.00     3.42
+ATOM     20    O STP    33      26.579  55.040  43.598    0.00     3.49
+ATOM     21    O STP    33      27.805  46.966  45.942    0.00     3.75
+ATOM     22    O STP    33      27.847  47.120  46.240    0.00     3.56
+ATOM     23    O STP    33      28.279  47.299  44.322    0.00     3.94
+ATOM     24    O STP    33      27.920  46.989  45.700    0.00     3.75
+ATOM     25    O STP    33      29.266  47.694  44.015    0.00     3.92
+ATOM     26    O STP    33      26.977  48.264  43.895    0.00     3.70
+ATOM     27    O STP    33      30.326  48.538  43.451    0.00     4.15
+ATOM     28    C STP    33      26.417  48.272  44.767    0.00     3.45
+ATOM     29    C STP    33      27.338  47.340  45.715    0.00     3.51
+ATOM     30    O STP    33      26.905  48.666  43.675    0.00     3.65
+ATOM     31    C STP    33      27.369  49.511  43.162    0.00     3.56
+ATOM     32    O STP    33      30.597  50.215  42.488    0.00     4.55
+ATOM     33    O STP    33      30.776  49.974  42.607    0.00     4.58
+ATOM     34    C STP    33      30.816  51.476  42.567    0.00     4.66
+ATOM     35    C STP    33      28.167  53.704  44.209    0.00     3.76
+ATOM     36    O STP    33      29.688  53.256  43.611    0.00     4.06
+ATOM     37    O STP    33      27.127  54.680  44.440    0.00     3.41
+ATOM     38    O STP    33      28.090  53.814  44.465    0.00     3.71
+ATOM     39    O STP    33      28.725  53.851  44.792    0.00     3.61
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket34_atm.cif b/tests/reference_output/123abc_out/pocket34_atm.cif
new file mode 100644
index 00000000..f112e893
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket34_atm.cif
@@ -0,0 +1,60 @@
+data_pocket34_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    34:
+0  - Pocket Score                      : -0.0578
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    26
+3  - Mean alpha-sphere radius          : 3.7002
+4  - Mean alpha-sphere Solvent Acc.    : 0.4199
+5  - Mean B-factor of pocket residues  : 0.2367
+6  - Hydrophobicity Score              : 13.1000
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 3.9000
+9  - Pocket volume (Monte Carlo)       : 285.8904
+10  -Pocket volume (convex hull)       : 24.0313
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 6.0000
+13 - Number of apolar alpha sphere     :     7
+14 - Proportion of apolar alpha sphere : 0.2692
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7493    O  OG1 .  THR   D .  165 ?   46.860  28.337  49.111 -0.95  0   D
+ATOM     7600    C  CH2 .  TRP   D .  178 ?   43.960  26.363  45.206  0.00  0   D
+ATOM     7486    O  OD1 .  ASP   D .  164 ?   44.010  31.506  50.068  0.00  0   D
+ATOM     7857    O   OG .  SER   D .  211 ?   44.316  32.109  43.942  0.00  0   D
+ATOM     7599    C  CZ3 .  TRP   D .  178 ?   43.261  25.813  46.311  0.00  0   D
+ATOM     7584    C   CD .  LYS   D .  177 ?   38.961  28.586  47.012  0.00  0   D
+ATOM     7864    C   CD .  PRO   D .  212 ?   41.974  28.366  43.102  0.00  0   D
+ATOM     7489    C   CA .  THR   D .  165 ?   44.957  27.598  50.554  0.00  0   D
+ATOM     7491    O    O .  THR   D .  165 ?   43.562  25.697  50.933 -2.14  0   D
+ATOM     7856    C   CB .  SER   D .  211 ?   42.985  32.055  43.579  0.00  0   D
+ATOM     7487    O  OD2 .  ASP   D .  164 ?   41.822  31.397  50.162 -3.35  0   D
+ATOM     7586    N   NZ .  LYS   D .  177 ?   37.708  30.930  47.248 -3.70  0   D
+ATOM     7861    O    O .  PRO   D .  212 ?   39.165  30.042  43.911  0.00  0   D
+ATOM     7884    N    N .  GLY   D .  215 ?   36.993  34.967  44.920 -0.42  0   D
+ATOM     7878    C   CA .  PRO   D .  214 ?   38.001  33.741  43.131  0.00  0   D
+ATOM     7891    O    O .  ILE   D .  216 ?   35.795  32.279  48.415 -0.14  0   D
+ATOM     7483    O    O .  ASP   D .  164 ?   42.873  28.619  52.380  0.00  0   D
+ATOM     7911    C  CD2 .  LEU   D .  218 ?   38.302  28.451  50.798  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket34_env_atm.cif b/tests/reference_output/123abc_out/pocket34_env_atm.cif
new file mode 100644
index 00000000..be426b4b
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket34_env_atm.cif
@@ -0,0 +1,65 @@
+data_pocket34_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7482    C    C .  ASP   D .  164 ?   43.926  29.255  52.179  0.00  0   D
+ATOM     7483    O    O .  ASP   D .  164 ?   42.873  28.619  52.380  0.00  0   D
+ATOM     7485    C   CG .  ASP   D .  164 ?   42.941  31.492  50.725  0.00  0   D
+ATOM     7486    O  OD1 .  ASP   D .  164 ?   44.010  31.506  50.068  0.00  0   D
+ATOM     7487    O  OD2 .  ASP   D .  164 ?   41.822  31.397  50.162 -3.35  0   D
+ATOM     7488    N    N .  THR   D .  165 ?   44.935  28.855  51.351  0.00  0   D
+ATOM     7489    C   CA .  THR   D .  165 ?   44.957  27.598  50.554  0.00  0   D
+ATOM     7490    C    C .  THR   D .  165 ?   44.477  26.401  51.365  0.00  0   D
+ATOM     7491    O    O .  THR   D .  165 ?   43.562  25.697  50.933 -2.14  0   D
+ATOM     7492    C   CB .  THR   D .  165 ?   46.378  27.253  49.907  0.00  0   D
+ATOM     7493    O  OG1 .  THR   D .  165 ?   46.860  28.337  49.111 -0.95  0   D
+ATOM     7494    C  CG2 .  THR   D .  165 ?   46.295  26.043  49.013  0.00  0   D
+ATOM     7578    N    N .  LYS   D .  177 ?   39.175  24.398  48.370  0.00  0   D
+ATOM     7582    C   CB .  LYS   D .  177 ?   39.270  26.071  46.571  0.00  0   D
+ATOM     7583    C   CG .  LYS   D .  177 ?   38.533  27.131  47.300  0.00  0   D
+ATOM     7584    C   CD .  LYS   D .  177 ?   38.961  28.586  47.012  0.00  0   D
+ATOM     7585    C   CE .  LYS   D .  177 ?   37.902  29.544  47.784  0.00  0   D
+ATOM     7586    N   NZ .  LYS   D .  177 ?   37.708  30.930  47.248 -3.70  0   D
+ATOM     7597    C  CE3 .  TRP   D .  178 ?   42.764  24.496  46.262  0.00  0   D
+ATOM     7599    C  CZ3 .  TRP   D .  178 ?   43.261  25.813  46.311  0.00  0   D
+ATOM     7600    C  CH2 .  TRP   D .  178 ?   43.960  26.363  45.206  0.00  0   D
+ATOM     7853    C   CA .  SER   D .  211 ?   42.974  31.063  42.423  0.00  0   D
+ATOM     7854    C    C .  SER   D .  211 ?   41.591  30.664  42.075  0.00  0   D
+ATOM     7855    O    O .  SER   D .  211 ?   40.850  31.432  41.483  0.00  0   D
+ATOM     7856    C   CB .  SER   D .  211 ?   42.985  32.055  43.579  0.00  0   D
+ATOM     7857    O   OG .  SER   D .  211 ?   44.316  32.109  43.942  0.00  0   D
+ATOM     7858    N    N .  PRO   D .  212 ?   41.244  29.428  42.388  0.00  0   D
+ATOM     7861    O    O .  PRO   D .  212 ?   39.165  30.042  43.911  0.00  0   D
+ATOM     7863    C   CG .  PRO   D .  212 ?   40.930  27.288  43.240  0.00  0   D
+ATOM     7864    C   CD .  PRO   D .  212 ?   41.974  28.366  43.102  0.00  0   D
+ATOM     7867    C    C .  TYR   D .  213 ?   36.871  31.599  43.624  0.00  0   D
+ATOM     7868    O    O .  TYR   D .  213 ?   36.697  31.912  44.803  0.00  0   D
+ATOM     7877    N    N .  PRO   D .  214 ?   37.486  32.413  42.731  0.00  0   D
+ATOM     7878    C   CA .  PRO   D .  214 ?   38.001  33.741  43.131  0.00  0   D
+ATOM     7879    C    C .  PRO   D .  214 ?   36.893  34.659  43.640  0.00  0   D
+ATOM     7881    C   CB .  PRO   D .  214 ?   38.625  34.304  41.822  0.00  0   D
+ATOM     7884    N    N .  GLY   D .  215 ?   36.993  34.967  44.920 -0.42  0   D
+ATOM     7885    C   CA .  GLY   D .  215 ?   36.189  35.964  45.538  0.00  0   D
+ATOM     7886    C    C .  GLY   D .  215 ?   35.112  35.353  46.336  0.00  0   D
+ATOM     7888    N    N .  ILE   D .  216 ?   35.009  34.038  46.238  0.00  0   D
+ATOM     7890    C    C .  ILE   D .  216 ?   34.678  32.823  48.342  0.00  0   D
+ATOM     7891    O    O .  ILE   D .  216 ?   35.795  32.279  48.415 -0.14  0   D
+ATOM     7909    C   CG .  LEU   D .  218 ?   38.088  29.397  51.945  0.00  0   D
+ATOM     7910    C  CD1 .  LEU   D .  218 ?   39.272  29.343  52.881  0.00  0   D
+ATOM     7911    C  CD2 .  LEU   D .  218 ?   38.302  28.451  50.798  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket34_vert.pqr b/tests/reference_output/123abc_out/pocket34_vert.pqr
new file mode 100644
index 00000000..0d977727
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket34_vert.pqr
@@ -0,0 +1,28 @@
+ATOM      1    O STP    34      44.274  29.718  46.805    0.00     3.73
+ATOM      2    O STP    34      43.838  29.140  47.421    0.00     3.55
+ATOM      3    C STP    34      42.308  29.112  46.439    0.00     3.44
+ATOM      4    O STP    34      43.783  29.043  47.580    0.00     3.51
+ATOM      5    C STP    34      41.942  27.955  48.773    0.00     3.52
+ATOM      6    C STP    34      43.068  29.672  46.256    0.00     3.58
+ATOM      7    C STP    34      42.669  29.726  46.683    0.00     3.89
+ATOM      8    O STP    34      42.930  29.788  46.745    0.00     3.89
+ATOM      9    O STP    34      41.837  28.075  48.985    0.00     3.52
+ATOM     10    O STP    34      42.855  29.779  46.756    0.00     3.91
+ATOM     11    C STP    34      42.690  29.741  46.723    0.00     3.91
+ATOM     12    O STP    34      42.952  28.890  47.976    0.00     3.51
+ATOM     13    C STP    34      42.104  28.253  48.583    0.00     3.53
+ATOM     14    O STP    34      42.878  29.536  47.012    0.00     3.81
+ATOM     15    C STP    34      42.674  29.564  46.896    0.00     3.84
+ATOM     16    O STP    34      42.688  33.428  47.091    0.00     3.78
+ATOM     17    O STP    34      41.169  31.332  46.548    0.00     3.55
+ATOM     18    O STP    34      41.218  31.350  46.624    0.00     3.59
+ATOM     19    O STP    34      40.788  33.976  46.810    0.00     4.35
+ATOM     20    O STP    34      40.467  33.583  46.227    0.00     3.96
+ATOM     21    O STP    34      40.277  32.893  45.742    0.00     3.57
+ATOM     22    O STP    34      39.440  34.762  48.588    0.00     4.41
+ATOM     23    O STP    34      41.845  28.094  49.112    0.00     3.47
+ATOM     24    O STP    34      41.701  28.052  49.128    0.00     3.50
+ATOM     25    O STP    34      41.383  27.862  49.361    0.00     3.45
+ATOM     26    O STP    34      41.372  28.119  49.368    0.00     3.40
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket35_atm.cif b/tests/reference_output/123abc_out/pocket35_atm.cif
new file mode 100644
index 00000000..1038cedb
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket35_atm.cif
@@ -0,0 +1,59 @@
+data_pocket35_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    35:
+0  - Pocket Score                      : -0.0601
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    24
+3  - Mean alpha-sphere radius          : 3.8211
+4  - Mean alpha-sphere Solvent Acc.    : 0.4865
+5  - Mean B-factor of pocket residues  : 0.2124
+6  - Hydrophobicity Score              : 10.2857
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 5.0000
+9  - Pocket volume (Monte Carlo)       : 232.2977
+10  -Pocket volume (convex hull)       : 5.6641
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 6.0000
+13 - Number of apolar alpha sphere     :     7
+14 - Proportion of apolar alpha sphere : 0.2917
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4030    C   CD .  PRO   B .  253 ?    6.571  36.180  44.310  0.00  0   B
+ATOM     4010    N  NE1 .  TRP   B .  251 ?   10.012  30.289  42.614 -1.01  0   B
+ATOM     3446    C   CB .  GLU   B .  182 ?    8.807  36.987  40.044  0.00  0   B
+ATOM     4005    O    O .  TRP   B .  251 ?    9.682  34.179  44.795 -2.14  0   B
+ATOM     3478    C  CE1 .  TYR   B .  186 ?    7.837  33.678  37.047  0.00  0   B
+ATOM     4023    N  ND2 .  ASN   B .  252 ?    4.327  34.310  45.144  0.00  0   B
+ATOM     3767    O   OH .  TYR   B .  222 ?   12.714  31.484  37.996 -5.36  0   B
+ATOM     3481    O   OH .  TYR   B .  186 ?    8.084  31.363  36.537 -4.02  0   B
+ATOM     4013    C  CZ2 .  TRP   B .  251 ?   12.126  30.591  41.345  0.00  0   B
+ATOM     3443    C   CA .  GLU   B .  182 ?   10.126  36.812  39.286  0.00  0   B
+ATOM     4021    C   CG .  ASN   B .  252 ?    4.432  33.363  46.097  0.00  0   B
+ATOM     4020    C   CB .  ASN   B .  252 ?    5.889  32.875  46.532  0.00  0   B
+ATOM     4008    C  CD1 .  TRP   B .  251 ?    9.656  30.474  43.951  0.00  0   B
+ATOM     3442    N    N .  GLU   B .  182 ?   11.300  36.635  40.202 -1.09  0   B
+ATOM     4011    C  CE2 .  TRP   B .  251 ?   11.341  30.607  42.467  0.00  0   B
+ATOM     3439    C   CB .  PRO   B .  181 ?   13.281  34.691  41.563  0.00  0   B
+ATOM     4017    C   CA .  ASN   B .  252 ?    7.041  33.777  46.037  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket35_env_atm.cif b/tests/reference_output/123abc_out/pocket35_env_atm.cif
new file mode 100644
index 00000000..ee8e8b4c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket35_env_atm.cif
@@ -0,0 +1,55 @@
+data_pocket35_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3436    C   CA .  PRO   B .  181 ?   13.578  35.956  40.806  0.00  0   B
+ATOM     3437    C    C .  PRO   B .  181 ?   12.501  36.193  39.765  0.00  0   B
+ATOM     3438    O    O .  PRO   B .  181 ?   12.790  36.017  38.545  0.00  0   B
+ATOM     3439    C   CB .  PRO   B .  181 ?   13.281  34.691  41.563  0.00  0   B
+ATOM     3440    C   CG .  PRO   B .  181 ?   13.625  34.985  43.013  0.00  0   B
+ATOM     3442    N    N .  GLU   B .  182 ?   11.300  36.635  40.202 -1.09  0   B
+ATOM     3443    C   CA .  GLU   B .  182 ?   10.126  36.812  39.286  0.00  0   B
+ATOM     3446    C   CB .  GLU   B .  182 ?    8.807  36.987  40.044  0.00  0   B
+ATOM     3449    O  OE1 .  GLU   B .  182 ?    9.973  37.416  42.589  0.00  0   B
+ATOM     3469    C   CB .  ALA   B .  185 ?   11.719  34.122  35.988  0.00  0   B
+ATOM     3476    C  CD1 .  TYR   B .  186 ?    7.747  35.021  36.620  0.00  0   B
+ATOM     3478    C  CE1 .  TYR   B .  186 ?    7.837  33.678  37.047  0.00  0   B
+ATOM     3480    C   CZ .  TYR   B .  186 ?    7.994  32.670  36.110  0.00  0   B
+ATOM     3481    O   OH .  TYR   B .  186 ?    8.084  31.363  36.537 -4.02  0   B
+ATOM     3764    C  CE1 .  TYR   B .  222 ?   14.445  33.089  38.315  0.00  0   B
+ATOM     3766    C   CZ .  TYR   B .  222 ?   14.071  31.761  38.009  0.00  0   B
+ATOM     3767    O   OH .  TYR   B .  222 ?   12.714  31.484  37.996 -5.36  0   B
+ATOM     4004    C    C .  TRP   B .  251 ?    9.554  33.477  45.821  0.00  0   B
+ATOM     4005    O    O .  TRP   B .  251 ?    9.682  34.179  44.795 -2.14  0   B
+ATOM     4007    C   CG .  TRP   B .  251 ?   10.755  30.957  44.681  0.00  0   B
+ATOM     4008    C  CD1 .  TRP   B .  251 ?    9.656  30.474  43.951  0.00  0   B
+ATOM     4009    C  CD2 .  TRP   B .  251 ?   11.837  31.050  43.740  0.00  0   B
+ATOM     4010    N  NE1 .  TRP   B .  251 ?   10.012  30.289  42.614 -1.01  0   B
+ATOM     4011    C  CE2 .  TRP   B .  251 ?   11.341  30.607  42.467  0.00  0   B
+ATOM     4013    C  CZ2 .  TRP   B .  251 ?   12.126  30.591  41.345  0.00  0   B
+ATOM     4015    C  CH2 .  TRP   B .  251 ?   13.438  30.984  41.474  0.00  0   B
+ATOM     4016    N    N .  ASN   B .  252 ?    8.375  33.218  46.436 -3.28  0   B
+ATOM     4017    C   CA .  ASN   B .  252 ?    7.041  33.777  46.037  0.00  0   B
+ATOM     4020    C   CB .  ASN   B .  252 ?    5.889  32.875  46.532  0.00  0   B
+ATOM     4021    C   CG .  ASN   B .  252 ?    4.432  33.363  46.097  0.00  0   B
+ATOM     4022    O  OD1 .  ASN   B .  252 ?    3.413  32.832  46.627  0.00  0   B
+ATOM     4023    N  ND2 .  ASN   B .  252 ?    4.327  34.310  45.144  0.00  0   B
+ATOM     4024    N    N .  PRO   B .  253 ?    6.663  36.170  45.795  0.00  0   B
+ATOM     4029    C   CG .  PRO   B .  253 ?    6.022  37.522  43.988  0.00  0   B
+ATOM     4030    C   CD .  PRO   B .  253 ?    6.571  36.180  44.310  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket35_vert.pqr b/tests/reference_output/123abc_out/pocket35_vert.pqr
new file mode 100644
index 00000000..511d9906
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket35_vert.pqr
@@ -0,0 +1,26 @@
+ATOM      1    O STP    35       7.414  33.312  41.414    0.00     4.16
+ATOM      2    O STP    35       6.297  32.695  41.290    0.00     4.62
+ATOM      3    C STP    35       7.165  33.209  41.264    0.00     4.30
+ATOM      4    O STP    35       9.684  32.113  39.477    0.00     3.43
+ATOM      5    O STP    35       9.449  32.047  39.664    0.00     3.48
+ATOM      6    C STP    35       9.662  33.225  40.298    0.00     3.76
+ATOM      7    C STP    35       9.430  33.298  40.433    0.00     3.76
+ATOM      8    C STP    35       5.536  30.964  42.639    0.00     4.35
+ATOM      9    O STP    35       9.539  33.383  40.603    0.00     3.72
+ATOM     10    O STP    35       9.533  33.611  41.201    0.00     3.64
+ATOM     11    O STP    35       9.785  33.589  41.278    0.00     3.57
+ATOM     12    O STP    35       9.701  33.262  40.372    0.00     3.74
+ATOM     13    O STP    35       9.769  33.294  40.493    0.00     3.69
+ATOM     14    O STP    35       9.960  33.620  41.356    0.00     3.50
+ATOM     15    C STP    35      10.151  33.397  40.759    0.00     3.48
+ATOM     16    O STP    35      10.615  33.309  39.959    0.00     3.40
+ATOM     17    O STP    35      10.110  33.219  39.846    0.00     3.64
+ATOM     18    C STP    35      10.083  33.220  39.875    0.00     3.64
+ATOM     19    O STP    35      10.116  33.226  39.834    0.00     3.63
+ATOM     20    C STP    35       6.164  31.790  42.786    0.00     3.91
+ATOM     21    O STP    35       7.018  32.842  42.192    0.00     3.96
+ATOM     22    O STP    35       7.004  32.856  42.166    0.00     3.98
+ATOM     23    O STP    35       6.528  32.507  42.108    0.00     4.16
+ATOM     24    O STP    35       6.592  32.661  42.007    0.00     4.21
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket36_atm.cif b/tests/reference_output/123abc_out/pocket36_atm.cif
new file mode 100644
index 00000000..c2151a71
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket36_atm.cif
@@ -0,0 +1,62 @@
+data_pocket36_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    36:
+0  - Pocket Score                      : -0.0726
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    21
+3  - Mean alpha-sphere radius          : 3.8932
+4  - Mean alpha-sphere Solvent Acc.    : 0.5411
+5  - Mean B-factor of pocket residues  : 0.4494
+6  - Hydrophobicity Score              : 0.2857
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 4.8571
+9  - Pocket volume (Monte Carlo)       : 287.0357
+10  -Pocket volume (convex hull)       : 20.3645
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     1
+14 - Proportion of apolar alpha sphere : 0.0476
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2104    O    O .  GLU   B .    9 ?    9.610  78.022  40.425 -5.09  0   B
+ATOM     2103    C    C .  GLU   B .    9 ?   10.169  77.277  39.615  0.00  0   B
+ATOM     2105    C   CB .  GLU   B .    9 ?    8.575  76.788  37.798  0.00  0   B
+ATOM     2126    O  OE2 .  GLU   B .   11 ?   11.678  82.829  36.841 -6.83  0   B
+ATOM     2108    O  OE1 .  GLU   B .    9 ?   10.187  75.873  35.706 -0.40  0   B
+ATOM     2642    C   CB .  ARG   B .   80 ?    9.657  77.081  31.688  0.00  0   B
+ATOM     2106    C   CG .  GLU   B .    9 ?    8.042  75.835  36.750  0.00  0   B
+ATOM     2127    N    N .  ARG   B .   12 ?   16.579  79.717  37.090 -4.37  0   B
+ATOM     2113    O    O .  MET   B .   10 ?   13.308  78.467  37.621 -5.76  0   B
+ATOM     2119    C   CA .  GLU   B .   11 ?   14.780  80.814  38.287  0.00  0   B
+ATOM     2125    O  OE1 .  GLU   B .   11 ?   13.662  83.727  36.354  0.00  0   B
+ATOM     2134    N   NE .  ARG   B .   12 ?   17.166  78.180  32.616 -3.70  0   B
+ATOM     2110    N    N .  MET   B .   10 ?   11.446  77.350  39.286  0.00  0   B
+ATOM     2137    N  NH2 .  ARG   B .   12 ?   16.002  76.207  32.344 -1.09  0   B
+ATOM     2638    N    N .  ARG   B .   80 ?   10.760  74.847  31.982 -1.09  0   B
+ATOM     2132    C   CG .  ARG   B .   12 ?   18.304  79.619  34.354  0.00  0   B
+ATOM     2647    C   CB .  GLU   B .   81 ?   13.559  77.774  28.759  0.00  0   B
+ATOM     2643    N    N .  GLU   B .   81 ?   12.076  76.211  29.899 -1.09  0   B
+ATOM     2626    C   CA .  CYS   B .   78 ?   13.442  74.443  35.850  0.00  0   B
+ATOM     2629    C   CB .  CYS   B .   78 ?   14.835  75.041  35.726  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket36_env_atm.cif b/tests/reference_output/123abc_out/pocket36_env_atm.cif
new file mode 100644
index 00000000..8b48d5d8
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket36_env_atm.cif
@@ -0,0 +1,61 @@
+data_pocket36_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2102    C   CA .  GLU   B .    9 ?    9.410  76.169  38.922  0.00  0   B
+ATOM     2103    C    C .  GLU   B .    9 ?   10.169  77.277  39.615  0.00  0   B
+ATOM     2104    O    O .  GLU   B .    9 ?    9.610  78.022  40.425 -5.09  0   B
+ATOM     2105    C   CB .  GLU   B .    9 ?    8.575  76.788  37.798  0.00  0   B
+ATOM     2106    C   CG .  GLU   B .    9 ?    8.042  75.835  36.750  0.00  0   B
+ATOM     2107    C   CD .  GLU   B .    9 ?    9.094  75.275  35.829  0.00  0   B
+ATOM     2108    O  OE1 .  GLU   B .    9 ?   10.187  75.873  35.706 -0.40  0   B
+ATOM     2110    N    N .  MET   B .   10 ?   11.446  77.350  39.286  0.00  0   B
+ATOM     2111    C   CA .  MET   B .   10 ?   12.343  78.345  39.836  0.00  0   B
+ATOM     2112    C    C .  MET   B .   10 ?   13.264  78.944  38.775  0.00  0   B
+ATOM     2113    O    O .  MET   B .   10 ?   13.308  78.467  37.621 -5.76  0   B
+ATOM     2118    N    N .  GLU   B .   11 ?   13.978  79.990  39.193 -1.09  0   B
+ATOM     2119    C   CA .  GLU   B .   11 ?   14.780  80.814  38.287  0.00  0   B
+ATOM     2120    C    C .  GLU   B .   11 ?   16.226  80.336  38.217  0.00  0   B
+ATOM     2122    C   CB .  GLU   B .   11 ?   14.713  82.300  38.688  0.00  0   B
+ATOM     2123    C   CG .  GLU   B .   11 ?   13.316  82.906  38.596  0.00  0   B
+ATOM     2124    C   CD .  GLU   B .   11 ?   12.852  83.173  37.157  0.00  0   B
+ATOM     2125    O  OE1 .  GLU   B .   11 ?   13.662  83.727  36.354  0.00  0   B
+ATOM     2126    O  OE2 .  GLU   B .   11 ?   11.678  82.829  36.841 -6.83  0   B
+ATOM     2127    N    N .  ARG   B .   12 ?   16.579  79.717  37.090 -4.37  0   B
+ATOM     2128    C   CA .  ARG   B .   12 ?   17.889  79.081  36.907  0.00  0   B
+ATOM     2131    C   CB .  ARG   B .   12 ?   18.096  78.557  35.468  0.00  0   B
+ATOM     2132    C   CG .  ARG   B .   12 ?   18.304  79.619  34.354  0.00  0   B
+ATOM     2133    C   CD .  ARG   B .   12 ?   18.359  78.988  32.929  0.00  0   B
+ATOM     2134    N   NE .  ARG   B .   12 ?   17.166  78.180  32.616 -3.70  0   B
+ATOM     2135    C   CZ .  ARG   B .   12 ?   17.128  76.852  32.649  0.00  0   B
+ATOM     2137    N  NH2 .  ARG   B .   12 ?   16.002  76.207  32.344 -1.09  0   B
+ATOM     2626    C   CA .  CYS   B .   78 ?   13.442  74.443  35.850  0.00  0   B
+ATOM     2627    C    C .  CYS   B .   78 ?   13.116  73.625  34.592  0.00  0   B
+ATOM     2628    O    O .  CYS   B .   78 ?   13.971  73.010  33.988  0.00  0   B
+ATOM     2629    C   CB .  CYS   B .   78 ?   14.835  75.041  35.726  0.00  0   B
+ATOM     2630    S   SG .  CYS   B .   78 ?   15.441  76.049  37.136  0.00  0   B
+ATOM     2631    N    N .  THR   B .   79 ?   11.855  73.570  34.220  0.00  0   B
+ATOM     2638    N    N .  ARG   B .   80 ?   10.760  74.847  31.982 -1.09  0   B
+ATOM     2639    C   CA .  ARG   B .   80 ?   10.010  75.716  31.050  0.00  0   B
+ATOM     2640    C    C .  ARG   B .   80 ?   10.794  75.893  29.745  0.00  0   B
+ATOM     2642    C   CB .  ARG   B .   80 ?    9.657  77.081  31.688  0.00  0   B
+ATOM     2643    N    N .  GLU   B .   81 ?   12.076  76.211  29.899 -1.09  0   B
+ATOM     2644    C   CA .  GLU   B .   81 ?   13.060  76.319  28.806  0.00  0   B
+ATOM     2646    O    O .  GLU   B .   81 ?   14.500  74.995  30.236  0.00  0   B
+ATOM     2647    C   CB .  GLU   B .   81 ?   13.559  77.774  28.759  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket36_vert.pqr b/tests/reference_output/123abc_out/pocket36_vert.pqr
new file mode 100644
index 00000000..49bfc9cf
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket36_vert.pqr
@@ -0,0 +1,23 @@
+ATOM      1    O STP    36       9.669  80.091  37.622    0.00     3.48
+ATOM      2    O STP    36       9.019  79.990  34.872    0.00     4.36
+ATOM      3    C STP    36       8.316  79.131  34.707    0.00     3.89
+ATOM      4    O STP    36      13.982  80.554  34.872    0.00     3.52
+ATOM      5    O STP    36      11.045  79.617  34.493    0.00     4.03
+ATOM      6    O STP    36      10.190  79.561  35.963    0.00     3.70
+ATOM      7    O STP    36      13.269  80.269  33.490    0.00     4.51
+ATOM      8    O STP    36      12.918  80.091  33.230    0.00     4.70
+ATOM      9    O STP    36      13.918  80.345  33.986    0.00     4.14
+ATOM     10    O STP    36      10.113  79.814  37.308    0.00     3.43
+ATOM     11    O STP    36      10.161  79.776  37.229    0.00     3.43
+ATOM     12    O STP    36      13.036  79.163  33.374    0.00     4.31
+ATOM     13    O STP    36      12.777  77.467  33.618    0.00     3.69
+ATOM     14    O STP    36      12.835  77.998  33.770    0.00     3.91
+ATOM     15    O STP    36      14.629  80.847  33.906    0.00     3.90
+ATOM     16    O STP    36      13.117  79.214  32.657    0.00     4.18
+ATOM     17    O STP    36      12.827  77.419  33.069    0.00     3.47
+ATOM     18    O STP    36      13.108  79.119  32.622    0.00     4.11
+ATOM     19    O STP    36      12.828  77.254  33.684    0.00     3.60
+ATOM     20    O STP    36      12.933  77.771  33.918    0.00     3.79
+ATOM     21    O STP    36      12.852  77.313  33.732    0.00     3.62
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket37_atm.cif b/tests/reference_output/123abc_out/pocket37_atm.cif
new file mode 100644
index 00000000..5ca1aef3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket37_atm.cif
@@ -0,0 +1,60 @@
+data_pocket37_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    37:
+0  - Pocket Score                      : -0.0770
+1  - Drug Score                        : 0.0006
+2  - Number of alpha spheres           :    25
+3  - Mean alpha-sphere radius          : 3.7597
+4  - Mean alpha-sphere Solvent Acc.    : 0.4770
+5  - Mean B-factor of pocket residues  : 0.2095
+6  - Hydrophobicity Score              : 5.1250
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.8750
+9  - Pocket volume (Monte Carlo)       : 245.0295
+10  -Pocket volume (convex hull)       : 11.9595
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 12.0000
+13 - Number of apolar alpha sphere     :    13
+14 - Proportion of apolar alpha sphere : 0.5200
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1380    O   OH .  TYR   A .  186 ?    9.044  45.902  24.895  0.00  0   A
+ATOM     1912    C  CZ2 .  TRP   A .  251 ?   12.981  45.897  19.507  0.00  0   A
+ATOM     1670    O   OH .  TYR   A .  222 ?   13.311  44.900  22.966 -3.21  0   A
+ATOM     1377    C  CE1 .  TYR   A .  186 ?    8.719  43.625  24.184  0.00  0   A
+ATOM     1916    C   CA .  ASN   A .  252 ?    7.616  43.585  14.588  0.00  0   A
+ATOM     1907    C  CD1 .  TRP   A .  251 ?   10.581  46.580  16.890  0.00  0   A
+ATOM     1919    C   CB .  ASN   A .  252 ?    6.603  44.693  14.189  0.00  0   A
+ATOM     1922    N  ND2 .  ASN   A .  252 ?    4.934  43.645  15.753  0.00  0   A
+ATOM     1929    C   CD .  PRO   A .  253 ?    6.822  41.521  16.535  0.00  0   A
+ATOM     1904    O    O .  TRP   A .  251 ?   10.010  42.943  15.867 -2.14  0   A
+ATOM     1920    C   CG .  ASN   A .  252 ?    5.132  44.445  14.708  0.00  0   A
+ATOM     1342    C   CA .  GLU   A .  182 ?   10.202  40.012  21.581  0.00  0   A
+ATOM     1341    N    N .  GLU   A .  182 ?   11.384  40.036  20.693  0.00  0   A
+ATOM     1910    C  CE2 .  TRP   A .  251 ?   12.201  46.076  18.371  0.00  0   A
+ATOM     1345    C   CB .  GLU   A .  182 ?    8.847  40.008  20.806  0.00  0   A
+ATOM     1909    N  NE1 .  TRP   A .  251 ?   10.978  46.673  18.232  0.00  0   A
+ATOM     1338    C   CB .  PRO   A .  181 ?   13.549  41.822  19.415  0.00  0   A
+ATOM     1704    O  OE2 .  GLU   A .  226 ?   13.795  49.067  21.782 -0.14  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket37_env_atm.cif b/tests/reference_output/123abc_out/pocket37_env_atm.cif
new file mode 100644
index 00000000..97b81367
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket37_env_atm.cif
@@ -0,0 +1,55 @@
+data_pocket37_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1335    C   CA .  PRO   A .  181 ?   13.745  40.510  20.132  0.00  0   A
+ATOM     1336    C    C .  PRO   A .  181 ?   12.605  40.362  21.166  0.00  0   A
+ATOM     1337    O    O .  PRO   A .  181 ?   12.861  40.470  22.386  0.00  0   A
+ATOM     1338    C   CB .  PRO   A .  181 ?   13.549  41.822  19.415  0.00  0   A
+ATOM     1339    C   CG .  PRO   A .  181 ?   13.831  41.553  17.989  0.00  0   A
+ATOM     1341    N    N .  GLU   A .  182 ?   11.384  40.036  20.693  0.00  0   A
+ATOM     1342    C   CA .  GLU   A .  182 ?   10.202  40.012  21.581  0.00  0   A
+ATOM     1345    C   CB .  GLU   A .  182 ?    8.847  40.008  20.806  0.00  0   A
+ATOM     1348    O  OE1 .  GLU   A .  182 ?    9.943  39.397  18.185  0.00  0   A
+ATOM     1368    C   CB .  ALA   A .  185 ?   12.114  42.514  24.956  0.00  0   A
+ATOM     1375    C  CD1 .  TYR   A .  186 ?    8.465  42.281  24.484  0.00  0   A
+ATOM     1377    C  CE1 .  TYR   A .  186 ?    8.719  43.625  24.184  0.00  0   A
+ATOM     1379    C   CZ .  TYR   A .  186 ?    8.799  44.572  25.212  0.00  0   A
+ATOM     1380    O   OH .  TYR   A .  186 ?    9.044  45.902  24.895  0.00  0   A
+ATOM     1669    C   CZ .  TYR   A .  222 ?   14.664  44.476  22.986  0.00  0   A
+ATOM     1670    O   OH .  TYR   A .  222 ?   13.311  44.900  22.966 -3.21  0   A
+ATOM     1704    O  OE2 .  GLU   A .  226 ?   13.795  49.067  21.782 -0.14  0   A
+ATOM     1903    C    C .  TRP   A .  251 ?   10.049  43.616  14.814  0.00  0   A
+ATOM     1904    O    O .  TRP   A .  251 ?   10.010  42.943  15.867 -2.14  0   A
+ATOM     1906    C   CG .  TRP   A .  251 ?   11.563  45.949  16.152  0.00  0   A
+ATOM     1907    C  CD1 .  TRP   A .  251 ?   10.581  46.580  16.890  0.00  0   A
+ATOM     1908    C  CD2 .  TRP   A .  251 ?   12.613  45.624  17.090  0.00  0   A
+ATOM     1909    N  NE1 .  TRP   A .  251 ?   10.978  46.673  18.232  0.00  0   A
+ATOM     1910    C  CE2 .  TRP   A .  251 ?   12.201  46.076  18.371  0.00  0   A
+ATOM     1912    C  CZ2 .  TRP   A .  251 ?   12.981  45.897  19.507  0.00  0   A
+ATOM     1914    C  CH2 .  TRP   A .  251 ?   14.205  45.275  19.350  0.00  0   A
+ATOM     1915    N    N .  ASN   A .  252 ?    8.961  43.912  14.083 -1.09  0   A
+ATOM     1916    C   CA .  ASN   A .  252 ?    7.616  43.585  14.588  0.00  0   A
+ATOM     1919    C   CB .  ASN   A .  252 ?    6.603  44.693  14.189  0.00  0   A
+ATOM     1920    C   CG .  ASN   A .  252 ?    5.132  44.445  14.708  0.00  0   A
+ATOM     1921    O  OD1 .  ASN   A .  252 ?    4.205  45.023  14.153  0.00  0   A
+ATOM     1922    N  ND2 .  ASN   A .  252 ?    4.934  43.645  15.753  0.00  0   A
+ATOM     1923    N    N .  PRO   A .  253 ?    6.925  41.296  15.077  0.00  0   A
+ATOM     1928    C   CG .  PRO   A .  253 ?    6.378  40.178  17.069  0.00  0   A
+ATOM     1929    C   CD .  PRO   A .  253 ?    6.822  41.521  16.535  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket37_vert.pqr b/tests/reference_output/123abc_out/pocket37_vert.pqr
new file mode 100644
index 00000000..5daa8687
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket37_vert.pqr
@@ -0,0 +1,27 @@
+ATOM      1    O STP    37      10.132  45.516  21.558    0.00     3.53
+ATOM      2    C STP    37       7.333  45.468  17.511    0.00     3.49
+ATOM      3    C STP    37       7.566  44.798  18.083    0.00     3.70
+ATOM      4    C STP    37       7.698  44.703  18.036    0.00     3.63
+ATOM      5    C STP    37       6.617  46.797  17.637    0.00     4.04
+ATOM      6    C STP    37      10.504  43.620  20.976    0.00     3.67
+ATOM      7    O STP    37      10.584  43.575  20.955    0.00     3.64
+ATOM      8    O STP    37      10.027  43.308  19.566    0.00     3.72
+ATOM      9    C STP    37      10.080  43.577  20.284    0.00     3.80
+ATOM     10    C STP    37      10.054  43.567  20.249    0.00     3.80
+ATOM     11    C STP    37      10.016  43.625  20.335    0.00     3.83
+ATOM     12    C STP    37      10.014  43.617  20.319    0.00     3.82
+ATOM     13    C STP    37       9.941  43.723  20.513    0.00     3.87
+ATOM     14    C STP    37       9.910  43.720  20.500    0.00     3.87
+ATOM     15    O STP    37      10.031  45.553  21.484    0.00     3.57
+ATOM     16    C STP    37       7.755  44.185  19.920    0.00     4.41
+ATOM     17    O STP    37       9.966  43.345  19.574    0.00     3.73
+ATOM     18    O STP    37       7.406  44.875  18.680    0.00     4.02
+ATOM     19    O STP    37       8.400  43.810  19.481    0.00     4.05
+ATOM     20    O STP    37       7.888  44.525  18.562    0.00     3.78
+ATOM     21    O STP    37      10.213  43.249  19.478    0.00     3.63
+ATOM     22    C STP    37      10.389  43.445  20.051    0.00     3.61
+ATOM     23    O STP    37      10.855  43.491  20.905    0.00     3.50
+ATOM     24    O STP    37      10.512  47.367  21.834    0.00     3.70
+ATOM     25    O STP    37      10.722  47.203  21.988    0.00     3.60
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket38_atm.cif b/tests/reference_output/123abc_out/pocket38_atm.cif
new file mode 100644
index 00000000..8539608d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket38_atm.cif
@@ -0,0 +1,65 @@
+data_pocket38_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    38:
+0  - Pocket Score                      : -0.0796
+1  - Drug Score                        : 0.0046
+2  - Number of alpha spheres           :    20
+3  - Mean alpha-sphere radius          : 3.9677
+4  - Mean alpha-sphere Solvent Acc.    : 0.6402
+5  - Mean B-factor of pocket residues  : 0.5048
+6  - Hydrophobicity Score              : 23.9286
+7  - Polarity Score                    :     8
+8  - Amino Acid based volume Score     : 4.5000
+9  - Pocket volume (Monte Carlo)       : 377.2953
+10  -Pocket volume (convex hull)       : 25.2098
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 6.2500
+13 - Number of apolar alpha sphere     :     8
+14 - Proportion of apolar alpha sphere : 0.4000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2434    C   CB .  GLU   B .   52 ?   16.705  61.275  28.123  0.00  0   B
+ATOM     2422    N    N .  MET   B .   51 ?   16.863  62.759  23.520  0.00  0   B
+ATOM     2415    N    N .  THR   B .   50 ?   18.296  65.229  24.944 -1.09  0   B
+ATOM     2419    C   CB .  THR   B .   50 ?   19.119  64.285  22.768  0.00  0   B
+ATOM     2430    N    N .  GLU   B .   52 ?   15.858  61.830  25.872  0.00  0   B
+ATOM     2429    C   CE .  MET   B .   51 ?   18.754  58.341  22.855  0.00  0   B
+ATOM     3284    C  CD1 .  LEU   B .  160 ?   24.002  58.165  35.776  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     3246    O    O .  PHE   B .  155 ?   20.558  58.316  38.318 -3.21  0   B
+ATOM     2388    C   CE .  LYS   B .   44 ?   18.651  62.752  36.130  0.00  0   B
+ATOM     3285    C  CD2 .  LEU   B .  160 ?   24.855  58.372  33.400  0.00  0   B
+ATOM     2249    N    N .  GLU   B .   28 ?   24.796  63.567  34.565 -3.28  0   B
+ATOM     2246    C   CA .  GLY   B .   27 ?   25.877  61.472  35.144  0.00  0   B
+ATOM     2403    C  CD1 .  LEU   B .   46 ?   17.754  64.717  29.739  0.00  0   B
+ATOM     2409    C   CB .  LYS   B .   47 ?   23.185  66.395  27.547  0.00  0   B
+ATOM     2253    C   CB .  GLU   B .   28 ?   23.848  65.518  33.391  0.00  0   B
+ATOM     2393    O    O .  THR   B .   45 ?   20.453  66.175  33.081 -0.81  0   B
+ATOM     2254    C   CG .  GLU   B .   28 ?   24.497  65.301  32.044  0.00  0   B
+ATOM     3257    O    O .  GLY   B .  156 ?   20.946  56.177  35.838 -1.88  0   B
+ATOM     2236    O    O .  TYR   B .   26 ?   24.234  61.199  37.306 -3.21  0   B
+ATOM     2405    N    N .  LYS   B .   47 ?   21.180  66.982  28.938 -3.28  0   B
+ATOM     3283    C   CG .  LEU   B .  160 ?   24.435  57.411  34.518  0.00  0   B
+ATOM     3277    C   CG .  ARG   B .  159 ?   21.090  55.179  32.234  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket38_env_atm.cif b/tests/reference_output/123abc_out/pocket38_env_atm.cif
new file mode 100644
index 00000000..4ee21b51
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket38_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket38_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2235    C    C .  TYR   B .   26 ?   25.371  60.782  37.414  0.00  0   B
+ATOM     2236    O    O .  TYR   B .   26 ?   24.234  61.199  37.306 -3.21  0   B
+ATOM     2245    N    N .  GLY   B .   27 ?   26.240  60.831  36.410  0.00  0   B
+ATOM     2246    C   CA .  GLY   B .   27 ?   25.877  61.472  35.144  0.00  0   B
+ATOM     2247    C    C .  GLY   B .   27 ?   25.759  62.991  35.269  0.00  0   B
+ATOM     2249    N    N .  GLU   B .   28 ?   24.796  63.567  34.565 -3.28  0   B
+ATOM     2250    C   CA .  GLU   B .   28 ?   24.666  65.029  34.584  0.00  0   B
+ATOM     2253    C   CB .  GLU   B .   28 ?   23.848  65.518  33.391  0.00  0   B
+ATOM     2254    C   CG .  GLU   B .   28 ?   24.497  65.301  32.044  0.00  0   B
+ATOM     2388    C   CE .  LYS   B .   44 ?   18.651  62.752  36.130  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2392    C    C .  THR   B .   45 ?   20.288  67.399  32.978  0.00  0   B
+ATOM     2393    O    O .  THR   B .   45 ?   20.453  66.175  33.081 -0.81  0   B
+ATOM     2398    C   CA .  LEU   B .   46 ?   19.514  67.174  30.716  0.00  0   B
+ATOM     2399    C    C .  LEU   B .   46 ?   20.328  67.801  29.576  0.00  0   B
+ATOM     2402    C   CG .  LEU   B .   46 ?   17.385  66.162  29.440  0.00  0   B
+ATOM     2403    C  CD1 .  LEU   B .   46 ?   17.754  64.717  29.739  0.00  0   B
+ATOM     2405    N    N .  LYS   B .   47 ?   21.180  66.982  28.938 -3.28  0   B
+ATOM     2406    C   CA .  LYS   B .   47 ?   22.042  67.410  27.791  0.00  0   B
+ATOM     2407    C    C .  LYS   B .   47 ?   21.266  67.729  26.471  0.00  0   B
+ATOM     2408    O    O .  LYS   B .   47 ?   20.025  67.555  26.399 -1.07  0   B
+ATOM     2409    C   CB .  LYS   B .   47 ?   23.185  66.395  27.547  0.00  0   B
+ATOM     2415    N    N .  THR   B .   50 ?   18.296  65.229  24.944 -1.09  0   B
+ATOM     2416    C   CA .  THR   B .   50 ?   17.939  64.959  23.550  0.00  0   B
+ATOM     2417    C    C .  THR   B .   50 ?   16.678  64.086  23.513  0.00  0   B
+ATOM     2419    C   CB .  THR   B .   50 ?   19.119  64.285  22.768  0.00  0   B
+ATOM     2420    O  OG1 .  THR   B .   50 ?   20.319  65.075  22.901  0.00  0   B
+ATOM     2422    N    N .  MET   B .   51 ?   16.863  62.759  23.520  0.00  0   B
+ATOM     2423    C   CA .  MET   B .   51 ?   15.754  61.789  23.449  0.00  0   B
+ATOM     2424    C    C .  MET   B .   51 ?   15.067  61.654  24.804  0.00  0   B
+ATOM     2426    C   CB .  MET   B .   51 ?   16.251  60.392  23.037  0.00  0   B
+ATOM     2427    C   CG .  MET   B .   51 ?   17.043  60.298  21.727  0.00  0   B
+ATOM     2429    C   CE .  MET   B .   51 ?   18.754  58.341  22.855  0.00  0   B
+ATOM     2430    N    N .  GLU   B .   52 ?   15.858  61.830  25.872  0.00  0   B
+ATOM     2431    C   CA .  GLU   B .   52 ?   15.458  61.511  27.245  0.00  0   B
+ATOM     2434    C   CB .  GLU   B .   52 ?   16.705  61.275  28.123  0.00  0   B
+ATOM     3246    O    O .  PHE   B .  155 ?   20.558  58.316  38.318 -3.21  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     3256    C    C .  GLY   B .  156 ?   20.360  55.778  36.866  0.00  0   B
+ATOM     3257    O    O .  GLY   B .  156 ?   20.946  56.177  35.838 -1.88  0   B
+ATOM     3277    C   CG .  ARG   B .  159 ?   21.090  55.179  32.234  0.00  0   B
+ATOM     3283    C   CG .  LEU   B .  160 ?   24.435  57.411  34.518  0.00  0   B
+ATOM     3284    C  CD1 .  LEU   B .  160 ?   24.002  58.165  35.776  0.00  0   B
+ATOM     3285    C  CD2 .  LEU   B .  160 ?   24.855  58.372  33.400  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket38_vert.pqr b/tests/reference_output/123abc_out/pocket38_vert.pqr
new file mode 100644
index 00000000..02e06037
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket38_vert.pqr
@@ -0,0 +1,22 @@
+ATOM      1    O STP    38      20.191  61.577  25.797    0.00     4.20
+ATOM      2    O STP    38      19.481  61.936  25.888    0.00     3.63
+ATOM      3    C STP    38      20.369  61.267  25.703    0.00     4.39
+ATOM      4    O STP    38      19.658  60.981  25.586    0.00     3.90
+ATOM      5    O STP    38      20.841  59.966  34.995    0.00     3.72
+ATOM      6    C STP    38      21.624  60.970  33.817    0.00     4.17
+ATOM      7    C STP    38      22.583  60.905  34.155    0.00     3.49
+ATOM      8    C STP    38      20.887  62.595  27.411    0.00     4.44
+ATOM      9    O STP    38      21.517  61.983  31.990    0.00     4.46
+ATOM     10    C STP    38      20.661  59.882  33.376    0.00     4.46
+ATOM     11    O STP    38      20.693  59.858  34.164    0.00     4.05
+ATOM     12    O STP    38      20.740  59.807  34.868    0.00     3.76
+ATOM     13    O STP    38      21.257  60.410  35.532    0.00     3.55
+ATOM     14    O STP    38      21.713  61.044  34.204    0.00     4.00
+ATOM     15    O STP    38      22.572  60.937  34.288    0.00     3.46
+ATOM     16    O STP    38      20.673  63.365  27.469    0.00     3.94
+ATOM     17    C STP    38      21.817  62.366  29.539    0.00     4.70
+ATOM     18    O STP    38      21.415  63.306  30.477    0.00     3.99
+ATOM     19    C STP    38      21.345  58.835  33.530    0.00     3.54
+ATOM     20    C STP    38      21.356  58.519  33.263    0.00     3.50
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket39_atm.cif b/tests/reference_output/123abc_out/pocket39_atm.cif
new file mode 100644
index 00000000..6aeec904
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket39_atm.cif
@@ -0,0 +1,57 @@
+data_pocket39_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    39:
+0  - Pocket Score                      : -0.0838
+1  - Drug Score                        : 0.0011
+2  - Number of alpha spheres           :    17
+3  - Mean alpha-sphere radius          : 4.1431
+4  - Mean alpha-sphere Solvent Acc.    : 0.6139
+5  - Mean B-factor of pocket residues  : 0.2016
+6  - Hydrophobicity Score              : 47.7143
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 4.4286
+9  - Pocket volume (Monte Carlo)       : 190.3086
+10  -Pocket volume (convex hull)       : 1.6193
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 10.0000
+13 - Number of apolar alpha sphere     :    11
+14 - Proportion of apolar alpha sphere : 0.6471
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3055    C   CA .  ASN   B .  131 ?    1.394  52.314  45.462  0.00  0   B
+ATOM     3518    C  CG2 .  ILE   B .  191 ?    4.483  46.138  47.305  0.00  0   B
+ATOM     3060    O  OD1 .  ASN   B .  131 ?   -1.347  50.610  46.288  0.00  0   B
+ATOM     3058    C   CB .  ASN   B .  131 ?   -0.030  52.121  44.847  0.00  0   B
+ATOM     3030    O    O .  GLU   B .  128 ?    1.796  51.137  48.745 -0.40  0   B
+ATOM     3057    O    O .  ASN   B .  131 ?    2.313  52.477  43.142 -2.55  0   B
+ATOM     3512    N    N .  ILE   B .  191 ?    6.097  46.243  44.562  0.00  0   B
+ATOM     3078    C  CG1 .  ILE   B .  133 ?    5.858  49.201  41.938  0.00  0   B
+ATOM     3516    C   CB .  ILE   B .  191 ?    5.540  47.169  46.814  0.00  0   B
+ATOM     3065    O    O .  PHE   B .  132 ?    5.571  51.429  45.020 -1.07  0   B
+ATOM     3056    C    C .  ASN   B .  131 ?    2.500  52.680  44.372  0.00  0   B
+ATOM     3510    C   CB .  SER   B .  190 ?    5.355  43.862  42.730  0.00  0   B
+ATOM     3507    C   CA .  SER   B .  190 ?    6.118  45.148  42.359  0.00  0   B
+ATOM     3498    O    O .  PHE   B .  189 ?    5.828  44.575  39.646 -5.36  0   B
+ATOM     3080    C  CD1 .  ILE   B .  133 ?    5.253  48.487  40.580  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket39_env_atm.cif b/tests/reference_output/123abc_out/pocket39_env_atm.cif
new file mode 100644
index 00000000..c668b9e0
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket39_env_atm.cif
@@ -0,0 +1,48 @@
+data_pocket39_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3022    O    O .  LEU   B .  127 ?    4.304  53.283  47.643  0.00  0   B
+ATOM     3028    C   CA .  GLU   B .  128 ?    4.135  51.027  49.254  0.00  0   B
+ATOM     3029    C    C .  GLU   B .  128 ?    2.691  51.548  49.459  0.00  0   B
+ATOM     3030    O    O .  GLU   B .  128 ?    1.796  51.137  48.745 -0.40  0   B
+ATOM     3054    N    N .  ASN   B .  131 ?    1.380  53.232  46.610  0.00  0   B
+ATOM     3055    C   CA .  ASN   B .  131 ?    1.394  52.314  45.462  0.00  0   B
+ATOM     3056    C    C .  ASN   B .  131 ?    2.500  52.680  44.372  0.00  0   B
+ATOM     3057    O    O .  ASN   B .  131 ?    2.313  52.477  43.142 -2.55  0   B
+ATOM     3058    C   CB .  ASN   B .  131 ?   -0.030  52.121  44.847  0.00  0   B
+ATOM     3059    C   CG .  ASN   B .  131 ?   -1.154  51.772  45.905  0.00  0   B
+ATOM     3060    O  OD1 .  ASN   B .  131 ?   -1.347  50.610  46.288  0.00  0   B
+ATOM     3062    N    N .  PHE   B .  132 ?    3.633  53.221  44.835  0.00  0   B
+ATOM     3064    C    C .  PHE   B .  132 ?    5.692  52.185  44.064  0.00  0   B
+ATOM     3065    O    O .  PHE   B .  132 ?    5.571  51.429  45.020 -1.07  0   B
+ATOM     3078    C  CG1 .  ILE   B .  133 ?    5.858  49.201  41.938  0.00  0   B
+ATOM     3080    C  CD1 .  ILE   B .  133 ?    5.253  48.487  40.580  0.00  0   B
+ATOM     3497    C    C .  PHE   B .  189 ?    6.970  44.606  40.112  0.00  0   B
+ATOM     3498    O    O .  PHE   B .  189 ?    5.828  44.575  39.646 -5.36  0   B
+ATOM     3506    N    N .  SER   B .  190 ?    7.197  44.865  41.403  0.00  0   B
+ATOM     3507    C   CA .  SER   B .  190 ?    6.118  45.148  42.359  0.00  0   B
+ATOM     3508    C    C .  SER   B .  190 ?    6.830  45.692  43.597  0.00  0   B
+ATOM     3510    C   CB .  SER   B .  190 ?    5.355  43.862  42.730  0.00  0   B
+ATOM     3512    N    N .  ILE   B .  191 ?    6.097  46.243  44.562  0.00  0   B
+ATOM     3513    C   CA .  ILE   B .  191 ?    6.638  46.537  45.865  0.00  0   B
+ATOM     3516    C   CB .  ILE   B .  191 ?    5.540  47.169  46.814  0.00  0   B
+ATOM     3517    C  CG1 .  ILE   B .  191 ?    6.172  47.952  47.969  0.00  0   B
+ATOM     3518    C  CG2 .  ILE   B .  191 ?    4.483  46.138  47.305  0.00  0   B
+ATOM     3519    C  CD1 .  ILE   B .  191 ?    6.861  49.339  47.476  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket39_vert.pqr b/tests/reference_output/123abc_out/pocket39_vert.pqr
new file mode 100644
index 00000000..87a7a26d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket39_vert.pqr
@@ -0,0 +1,19 @@
+ATOM      1    C STP    39       1.695  47.938  44.152    0.00     4.58
+ATOM      2    O STP    39       1.852  48.548  45.933    0.00     3.82
+ATOM      3    C STP    39       1.780  47.923  43.959    0.00     4.66
+ATOM      4    O STP    39       1.757  47.890  43.920    0.00     4.69
+ATOM      5    O STP    39       1.920  48.012  44.020    0.00     4.57
+ATOM      6    O STP    39       2.205  48.213  44.147    0.00     4.38
+ATOM      7    C STP    39       2.177  48.187  44.178    0.00     4.39
+ATOM      8    C STP    39       2.386  48.825  45.967    0.00     3.66
+ATOM      9    O STP    39       3.046  49.389  46.088    0.00     3.42
+ATOM     10    C STP    39       2.244  48.239  44.173    0.00     4.36
+ATOM     11    O STP    39       2.767  48.753  44.333    0.00     3.94
+ATOM     12    C STP    39       2.678  48.645  44.365    0.00     4.04
+ATOM     13    C STP    39       2.724  48.675  44.386    0.00     4.01
+ATOM     14    C STP    39       2.723  48.692  44.426    0.00     3.99
+ATOM     15    C STP    39       2.684  48.646  44.372    0.00     4.04
+ATOM     16    C STP    39       2.740  45.876  41.134    0.00     3.67
+ATOM     17    C STP    39       2.227  46.697  42.926    0.00     4.23
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket3_atm.cif b/tests/reference_output/123abc_out/pocket3_atm.cif
new file mode 100644
index 00000000..96ff9e6f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket3_atm.cif
@@ -0,0 +1,84 @@
+data_pocket3_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     3:
+0  - Pocket Score                      : 0.5420
+1  - Drug Score                        : 0.7252
+2  - Number of alpha spheres           :    73
+3  - Mean alpha-sphere radius          : 3.9009
+4  - Mean alpha-sphere Solvent Acc.    : 0.4510
+5  - Mean B-factor of pocket residues  : 0.3396
+6  - Hydrophobicity Score              : 45.0556
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.2778
+9  - Pocket volume (Monte Carlo)       : 470.8690
+10  -Pocket volume (convex hull)       : 85.2146
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 50.1000
+13 - Number of apolar alpha sphere     :    60
+14 - Proportion of apolar alpha sphere : 0.8219
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      291    C   CD .  LYS   A .   44 ?   15.360  12.719  23.545  0.00  0   A
+ATOM     1152    C  CD2 .  PHE   A .  155 ?   17.965  16.105  17.622  0.00  0   A
+ATOM     1140    O    O .  ASP   A .  154 ?   14.624  17.507  19.553 -1.07  0   A
+ATOM     1146    C   CA .  PHE   A .  155 ?   17.270  17.690  20.146  0.00  0   A
+ATOM      400    O  OE2 .  GLU   A .   59 ?   12.114  15.014  21.842 -1.07  0   A
+ATOM      115    C  CD2 .  LEU   A .   21 ?   23.833   8.296  15.998  0.00  0   A
+ATOM     1062    C  CD2 .  LEU   A .  143 ?   20.456  14.781  12.716  0.00  0   A
+ATOM      633    C  CE1 .  PHE   A .   90 ?   23.219   7.620  12.523  0.00  0   A
+ATOM      114    C  CD1 .  LEU   A .   21 ?   21.873   9.215  17.198  0.00  0   A
+ATOM     1136    C   CB .  ALA   A .  153 ?   15.518  17.175  14.468  0.00  0   A
+ATOM      495    C  CG1 .  VAL   A .   72 ?   13.165  14.244  14.057  0.00  0   A
+ATOM     1137    N    N .  ASP   A .  154 ?   14.471  18.582  16.816  0.00  0   A
+ATOM     1154    C  CE2 .  PHE   A .  155 ?   18.010  15.799  16.255  0.00  0   A
+ATOM     1061    C  CD1 .  LEU   A .  143 ?   18.015  14.074  12.608  0.00  0   A
+ATOM      277    C   CB .  ALA   A .   42 ?   18.427   8.356  16.648  0.00  0   A
+ATOM      289    C   CB .  LYS   A .   44 ?   15.797  10.372  22.745  0.00  0   A
+ATOM      599    C  CG2 .  ILE   A .   86 ?   11.085   9.599  20.540  0.00  0   A
+ATOM      167    C  CG1 .  VAL   A .   29 ?   19.966  10.181  20.110  0.00  0   A
+ATOM      285    N    N .  LYS   A .   44 ?   16.361   8.149  21.868  0.00  0   A
+ATOM      142    C   CG .  TYR   A .   26 ?   22.920  14.495  19.114  0.00  0   A
+ATOM      141    C   CB .  TYR   A .   26 ?   22.492  14.042  20.472  0.00  0   A
+ATOM      639    O    O .  MET   A .   91 ?   22.317  10.826   9.705  0.00  0   A
+ATOM      664    C   CA .  GLY   A .   94 ?   24.159  13.940  10.732  0.00  0   A
+ATOM      636    N    N .  MET   A .   91 ?   19.652   9.668  10.399  0.00  0   A
+ATOM      619    O    O .  GLU   A .   89 ?   16.473   8.836  12.965  0.00  0   A
+ATOM      614    O  OG1 .  THR   A .   88 ?   14.889   9.816  15.321  0.00  0   A
+ATOM      496    C  CG2 .  VAL   A .   72 ?   14.534  12.825  12.627  0.00  0   A
+ATOM      276    O    O .  ALA   A .   42 ?   16.055   6.718  17.984  0.00  0   A
+ATOM      596    O    O .  ILE   A .   86 ?   13.924   7.488  20.783  0.00  0   A
+ATOM      168    C  CG2 .  VAL   A .   29 ?   19.367  11.656  22.003  0.00  0   A
+ATOM     1148    O    O .  PHE   A .  155 ?   18.053  17.370  22.341 -5.36  0   A
+ATOM      143    C  CD1 .  TYR   A .   26 ?   23.817  13.724  18.368  0.00  0   A
+ATOM      631    C  CD1 .  PHE   A .   90 ?   21.864   7.388  12.762  0.00  0   A
+ATOM      144    C  CD2 .  TYR   A .   26 ?   22.432  15.684  18.553  0.00  0   A
+ATOM     1149    C   CB .  PHE   A .  155 ?   18.696  17.470  19.592  0.00  0   A
+ATOM      615    C  CG2 .  THR   A .   88 ?   12.570  10.243  16.121  0.00  0   A
+ATOM      424    S   SD .  MET   A .   63 ?    9.944  12.949  18.625  0.00  0   A
+ATOM      147    C   CZ .  TYR   A .   26 ?   23.727  15.310  16.576  0.00  0   A
+ATOM      146    C  CE2 .  TYR   A .   26 ?   22.849  16.098  17.286  0.00  0   A
+ATOM      626    C   CA .  PHE   A .   90 ?   18.655   7.862  11.634  0.00  0   A
+ATOM      145    C  CE1 .  TYR   A .   26 ?   24.215  14.118  17.108  0.00  0   A
+ATOM      148    O   OH .  TYR   A .   26 ?   24.138  15.654  15.314  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket3_env_atm.cif b/tests/reference_output/123abc_out/pocket3_env_atm.cif
new file mode 100644
index 00000000..376e78a9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket3_env_atm.cif
@@ -0,0 +1,105 @@
+data_pocket3_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      112    C   CB .  LEU   A .   21 ?   24.055   9.763  18.043  0.00  0   A
+ATOM      113    C   CG .  LEU   A .   21 ?   23.240   8.692  17.348  0.00  0   A
+ATOM      114    C  CD1 .  LEU   A .   21 ?   21.873   9.215  17.198  0.00  0   A
+ATOM      115    C  CD2 .  LEU   A .   21 ?   23.833   8.296  15.998  0.00  0   A
+ATOM      141    C   CB .  TYR   A .   26 ?   22.492  14.042  20.472  0.00  0   A
+ATOM      142    C   CG .  TYR   A .   26 ?   22.920  14.495  19.114  0.00  0   A
+ATOM      143    C  CD1 .  TYR   A .   26 ?   23.817  13.724  18.368  0.00  0   A
+ATOM      144    C  CD2 .  TYR   A .   26 ?   22.432  15.684  18.553  0.00  0   A
+ATOM      145    C  CE1 .  TYR   A .   26 ?   24.215  14.118  17.108  0.00  0   A
+ATOM      146    C  CE2 .  TYR   A .   26 ?   22.849  16.098  17.286  0.00  0   A
+ATOM      147    C   CZ .  TYR   A .   26 ?   23.727  15.310  16.576  0.00  0   A
+ATOM      148    O   OH .  TYR   A .   26 ?   24.138  15.654  15.314  0.00  0   A
+ATOM      166    C   CB .  VAL   A .   29 ?   20.398  10.704  21.467  0.00  0   A
+ATOM      167    C  CG1 .  VAL   A .   29 ?   19.966  10.181  20.110  0.00  0   A
+ATOM      168    C  CG2 .  VAL   A .   29 ?   19.367  11.656  22.003  0.00  0   A
+ATOM      274    C   CA .  ALA   A .   42 ?   18.252   6.875  17.017  0.00  0   A
+ATOM      275    C    C .  ALA   A .   42 ?   17.278   6.695  18.166  0.00  0   A
+ATOM      276    O    O .  ALA   A .   42 ?   16.055   6.718  17.984  0.00  0   A
+ATOM      277    C   CB .  ALA   A .   42 ?   18.427   8.356  16.648  0.00  0   A
+ATOM      278    N    N .  VAL   A .   43 ?   17.813   6.508  19.358  0.00  0   A
+ATOM      279    C   CA .  VAL   A .   43 ?   16.960   6.261  20.500  0.00  0   A
+ATOM      280    C    C .  VAL   A .   43 ?   17.285   7.240  21.606  0.00  0   A
+ATOM      285    N    N .  LYS   A .   44 ?   16.361   8.149  21.868  0.00  0   A
+ATOM      286    C   CA .  LYS   A .   44 ?   16.520   9.043  22.990  0.00  0   A
+ATOM      289    C   CB .  LYS   A .   44 ?   15.797  10.372  22.745  0.00  0   A
+ATOM      290    C   CG .  LYS   A .   44 ?   16.202  11.480  23.715  0.00  0   A
+ATOM      291    C   CD .  LYS   A .   44 ?   15.360  12.719  23.545  0.00  0   A
+ATOM      292    C   CE .  LYS   A .   44 ?   15.812  13.774  24.522  0.00  0   A
+ATOM      293    N   NZ .  LYS   A .   44 ?   14.875  14.916  24.640 -1.51  0   A
+ATOM      398    C   CD .  GLU   A .   59 ?   11.441  15.015  22.886  0.00  0   A
+ATOM      400    O  OE2 .  GLU   A .   59 ?   12.114  15.014  21.842 -1.07  0   A
+ATOM      424    S   SD .  MET   A .   63 ?    9.944  12.949  18.625  0.00  0   A
+ATOM      425    C   CE .  MET   A .   63 ?    9.782  13.413  20.304  0.00  0   A
+ATOM      494    C   CB .  VAL   A .   72 ?   13.664  14.044  12.680  0.00  0   A
+ATOM      495    C  CG1 .  VAL   A .   72 ?   13.165  14.244  14.057  0.00  0   A
+ATOM      496    C  CG2 .  VAL   A .   72 ?   14.534  12.825  12.627  0.00  0   A
+ATOM      595    C    C .  ILE   A .   86 ?   12.705   7.285  20.707  0.00  0   A
+ATOM      596    O    O .  ILE   A .   86 ?   13.924   7.488  20.783  0.00  0   A
+ATOM      597    C   CB .  ILE   A .   86 ?   11.520   9.110  21.913  0.00  0   A
+ATOM      599    C  CG2 .  ILE   A .   86 ?   11.085   9.599  20.540  0.00  0   A
+ATOM      600    C  CD1 .  ILE   A .   86 ?   10.312  10.938  23.169  0.00  0   A
+ATOM      601    N    N .  ILE   A .   87 ?   12.096   6.808  19.622  0.00  0   A
+ATOM      609    N    N .  THR   A .   88 ?   13.500   7.406  16.518  0.00  0   A
+ATOM      613    C   CB .  THR   A .   88 ?   13.498   9.509  15.116  0.00  0   A
+ATOM      614    O  OG1 .  THR   A .   88 ?   14.889   9.816  15.321  0.00  0   A
+ATOM      615    C  CG2 .  THR   A .   88 ?   12.570  10.243  16.121  0.00  0   A
+ATOM      618    C    C .  GLU   A .   89 ?   16.298   7.964  12.091  0.00  0   A
+ATOM      619    O    O .  GLU   A .   89 ?   16.473   8.836  12.965  0.00  0   A
+ATOM      625    N    N .  PHE   A .   90 ?   17.295   7.449  11.399  0.00  0   A
+ATOM      626    C   CA .  PHE   A .   90 ?   18.655   7.862  11.634  0.00  0   A
+ATOM      627    C    C .  PHE   A .   90 ?   19.062   8.474  10.325  0.00  0   A
+ATOM      629    C   CB .  PHE   A .   90 ?   19.551   6.670  11.999  0.00  0   A
+ATOM      630    C   CG .  PHE   A .   90 ?   21.036   6.909  11.749  0.00  0   A
+ATOM      631    C  CD1 .  PHE   A .   90 ?   21.864   7.388  12.762  0.00  0   A
+ATOM      633    C  CE1 .  PHE   A .   90 ?   23.219   7.620  12.523  0.00  0   A
+ATOM      635    C   CZ .  PHE   A .   90 ?   23.754   7.359  11.279  0.00  0   A
+ATOM      636    N    N .  MET   A .   91 ?   19.652   9.668  10.399  0.00  0   A
+ATOM      637    C   CA .  MET   A .   91 ?   20.028  10.404   9.180  0.00  0   A
+ATOM      638    C    C .  MET   A .   91 ?   21.520  10.344   8.900  0.00  0   A
+ATOM      639    O    O .  MET   A .   91 ?   22.317  10.826   9.705  0.00  0   A
+ATOM      640    C   CB .  MET   A .   91 ?   19.450  11.818   9.212  0.00  0   A
+ATOM      663    N    N .  GLY   A .   94 ?   24.175  13.288   9.414  0.00  0   A
+ATOM      664    C   CA .  GLY   A .   94 ?   24.159  13.940  10.732  0.00  0   A
+ATOM      665    C    C .  GLY   A .   94 ?   23.592  15.331  10.711  0.00  0   A
+ATOM      667    N    N .  ASN   A .   95 ?   23.996  16.143  11.694  0.00  0   A
+ATOM     1060    C   CG .  LEU   A .  143 ?   19.098  15.122  12.103  0.00  0   A
+ATOM     1061    C  CD1 .  LEU   A .  143 ?   18.015  14.074  12.608  0.00  0   A
+ATOM     1062    C  CD2 .  LEU   A .  143 ?   20.456  14.781  12.716  0.00  0   A
+ATOM     1133    C   CA .  ALA   A .  153 ?   14.382  18.205  14.396  0.00  0   A
+ATOM     1134    C    C .  ALA   A .  153 ?   14.369  19.128  15.617  0.00  0   A
+ATOM     1136    C   CB .  ALA   A .  153 ?   15.518  17.175  14.468  0.00  0   A
+ATOM     1137    N    N .  ASP   A .  154 ?   14.471  18.582  16.816  0.00  0   A
+ATOM     1138    C   CA .  ASP   A .  154 ?   14.609  19.369  18.029  0.00  0   A
+ATOM     1139    C    C .  ASP   A .  154 ?   15.263  18.428  19.031  0.00  0   A
+ATOM     1140    O    O .  ASP   A .  154 ?   14.624  17.507  19.553 -1.07  0   A
+ATOM     1145    N    N .  PHE   A .  155 ?   16.530  18.658  19.336  0.00  0   A
+ATOM     1146    C   CA .  PHE   A .  155 ?   17.270  17.690  20.146  0.00  0   A
+ATOM     1147    C    C .  PHE   A .  155 ?   17.363  18.077  21.601  0.00  0   A
+ATOM     1148    O    O .  PHE   A .  155 ?   18.053  17.370  22.341 -5.36  0   A
+ATOM     1149    C   CB .  PHE   A .  155 ?   18.696  17.470  19.592  0.00  0   A
+ATOM     1150    C   CG .  PHE   A .  155 ?   18.744  17.135  18.146  0.00  0   A
+ATOM     1152    C  CD2 .  PHE   A .  155 ?   17.965  16.105  17.622  0.00  0   A
+ATOM     1153    C  CE1 .  PHE   A .  155 ?   19.580  17.580  15.898  0.00  0   A
+ATOM     1154    C  CE2 .  PHE   A .  155 ?   18.010  15.799  16.255  0.00  0   A
+ATOM     1155    C   CZ .  PHE   A .  155 ?   18.817  16.558  15.384  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket3_vert.pqr b/tests/reference_output/123abc_out/pocket3_vert.pqr
new file mode 100644
index 00000000..cd46d948
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket3_vert.pqr
@@ -0,0 +1,75 @@
+ATOM      1    C STP     3      16.109  14.153  20.192    0.00     3.72
+ATOM      2    O STP     3      15.072  13.122  19.146    0.00     4.43
+ATOM      3    C STP     3      22.368  11.373  13.801    0.00     4.06
+ATOM      4    O STP     3      14.526  15.169  17.056    0.00     3.42
+ATOM      5    C STP     3      14.737  15.002  17.044    0.00     3.46
+ATOM      6    C STP     3      14.688  15.035  17.094    0.00     3.49
+ATOM      7    C STP     3      19.505  12.114  15.769    0.00     4.01
+ATOM      8    C STP     3      19.734  12.240  15.709    0.00     3.99
+ATOM      9    C STP     3      13.635  12.088  20.492    0.00     3.56
+ATOM     10    C STP     3      19.329  12.158  16.797    0.00     3.91
+ATOM     11    C STP     3      16.319  10.654  18.928    0.00     3.86
+ATOM     12    C STP     3      19.890  12.954  17.672    0.00     3.69
+ATOM     13    C STP     3      19.733  13.256  18.518    0.00     3.47
+ATOM     14    C STP     3      20.122  12.673  17.145    0.00     3.88
+ATOM     15    C STP     3      22.784  11.502  13.702    0.00     4.08
+ATOM     16    C STP     3      22.735  11.525  13.723    0.00     4.10
+ATOM     17    C STP     3      22.664  11.489  13.726    0.00     4.09
+ATOM     18    C STP     3      20.149  11.055  14.107    0.00     3.99
+ATOM     19    C STP     3      20.043  11.000  14.137    0.00     3.99
+ATOM     20    O STP     3      19.516  10.869  14.007    0.00     3.81
+ATOM     21    C STP     3      15.927  13.081  15.781    0.00     3.46
+ATOM     22    C STP     3      15.117  13.243  17.450    0.00     4.04
+ATOM     23    C STP     3      17.938  12.028  15.807    0.00     3.80
+ATOM     24    C STP     3      16.511  12.832  15.425    0.00     3.43
+ATOM     25    C STP     3      17.231  12.091  17.765    0.00     4.08
+ATOM     26    C STP     3      17.219  12.096  17.776    0.00     4.08
+ATOM     27    O STP     3      18.020  11.368  14.866    0.00     3.52
+ATOM     28    C STP     3      16.286  10.802  18.865    0.00     3.93
+ATOM     29    C STP     3      16.284  12.193  18.761    0.00     4.41
+ATOM     30    O STP     3      16.127  10.395  18.841    0.00     3.78
+ATOM     31    O STP     3      16.213  10.644  18.885    0.00     3.89
+ATOM     32    O STP     3      15.544  10.258  18.938    0.00     3.70
+ATOM     33    O STP     3      15.477  10.415  18.993    0.00     3.77
+ATOM     34    C STP     3      16.320  12.902  19.570    0.00     4.09
+ATOM     35    C STP     3      16.403  12.309  18.941    0.00     4.31
+ATOM     36    C STP     3      19.451  13.390  19.063    0.00     3.41
+ATOM     37    C STP     3      17.198  14.239  20.929    0.00     3.54
+ATOM     38    C STP     3      16.981  14.034  20.507    0.00     3.69
+ATOM     39    C STP     3      20.468  12.799  16.608    0.00     3.89
+ATOM     40    C STP     3      22.094  11.269  13.758    0.00     4.01
+ATOM     41    C STP     3      20.930  11.048  13.851    0.00     3.93
+ATOM     42    C STP     3      22.077  11.265  13.658    0.00     3.98
+ATOM     43    O STP     3      21.475  11.149  13.438    0.00     3.84
+ATOM     44    C STP     3      22.199  10.837  13.935    0.00     3.66
+ATOM     45    C STP     3      20.171  10.533  14.065    0.00     3.80
+ATOM     46    C STP     3      20.073  13.426  17.573    0.00     3.41
+ATOM     47    C STP     3      20.641  13.137  16.466    0.00     3.75
+ATOM     48    C STP     3      17.740  14.309  20.544    0.00     3.44
+ATOM     49    C STP     3      14.586  13.505  18.029    0.00     4.28
+ATOM     50    C STP     3      14.981  13.242  17.634    0.00     4.14
+ATOM     51    O STP     3      14.859  13.048  18.832    0.00     4.52
+ATOM     52    C STP     3      14.042  13.624  18.103    0.00     4.19
+ATOM     53    O STP     3      14.178  13.408  18.478    0.00     4.26
+ATOM     54    C STP     3      15.290  12.647  18.848    0.00     4.54
+ATOM     55    C STP     3      14.934  12.832  19.018    0.00     4.55
+ATOM     56    C STP     3      14.994  12.887  18.978    0.00     4.59
+ATOM     57    C STP     3      15.020  12.863  18.976    0.00     4.58
+ATOM     58    C STP     3      13.897  12.307  19.374    0.00     4.07
+ATOM     59    C STP     3      14.102  12.253  19.435    0.00     4.17
+ATOM     60    C STP     3      14.373  10.903  19.329    0.00     3.74
+ATOM     61    O STP     3      14.995  10.703  19.030    0.00     3.81
+ATOM     62    C STP     3      20.736  13.722  15.976    0.00     3.44
+ATOM     63    C STP     3      20.672  13.258  16.411    0.00     3.68
+ATOM     64    O STP     3      19.551  10.549  13.946    0.00     3.66
+ATOM     65    C STP     3      20.027  10.317  13.991    0.00     3.67
+ATOM     66    C STP     3      20.657  13.151  16.436    0.00     3.75
+ATOM     67    C STP     3      20.664  13.173  16.422    0.00     3.74
+ATOM     68    C STP     3      20.670  13.043  16.125    0.00     3.83
+ATOM     69    C STP     3      20.605  12.813  16.146    0.00     3.96
+ATOM     70    C STP     3      20.585  12.825  16.312    0.00     3.93
+ATOM     71    C STP     3      22.755  11.749  14.145    0.00     4.06
+ATOM     72    C STP     3      22.935  11.766  13.994    0.00     4.11
+ATOM     73    C STP     3      23.031  12.223  13.981    0.00     3.84
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket40_atm.cif b/tests/reference_output/123abc_out/pocket40_atm.cif
new file mode 100644
index 00000000..e6fe85fa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket40_atm.cif
@@ -0,0 +1,60 @@
+data_pocket40_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    40:
+0  - Pocket Score                      : -0.0848
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    26
+3  - Mean alpha-sphere radius          : 4.0513
+4  - Mean alpha-sphere Solvent Acc.    : 0.4922
+5  - Mean B-factor of pocket residues  : 0.2427
+6  - Hydrophobicity Score              : 6.6364
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.3636
+9  - Pocket volume (Monte Carlo)       : 324.9733
+10  -Pocket volume (convex hull)       : 21.7243
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 2.0000
+13 - Number of apolar alpha sphere     :     3
+14 - Proportion of apolar alpha sphere : 0.1154
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      997    C   CB .  ARG   A .  135 ?   10.850  26.919  20.881  0.00  0   A
+ATOM     1173    O   OG .  SER   A .  158 ?   17.408  24.103  25.862  0.00  0   A
+ATOM     1144    O  OD2 .  ASP   A .  154 ?   12.266  21.130  20.251  0.00  0   A
+ATOM     1008    C   CB .  ASP   A .  136 ?   15.490  25.673  19.755  0.00  0   A
+ATOM     1143    O  OD1 .  ASP   A .  154 ?   14.412  20.900  20.316 -3.21  0   A
+ATOM     1011    O  OD2 .  ASP   A .  136 ?   17.473  24.795  20.573 -3.21  0   A
+ATOM      996    O    O .  ARG   A .  135 ?   13.454  28.096  20.320 -4.69  0   A
+ATOM     1009    C   CG .  ASP   A .  136 ?   16.996  25.759  19.996  0.00  0   A
+ATOM     1225    C  CE2 .  TYR   A .  166 ?   19.835  26.613  22.723  0.00  0   A
+ATOM     1282    C  CE2 .  PHE   A .  174 ?   14.196  30.378  26.256  0.00  0   A
+ATOM     1002    N  NH1 .  ARG   A .  135 ?    9.413  28.531  25.244  0.00  0   A
+ATOM     1407    C  CE2 .  PHE   A .  189 ?   11.966  31.656  22.739  0.00  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+ATOM     1267    O    O .  LYS   A .  173 ?   17.695  28.402  26.529 -4.29  0   A
+ATOM     1290    C   CD .  PRO   A .  175 ?   18.295  29.738  22.438  0.00  0   A
+ATOM     1280    C  CD2 .  PHE   A .  174 ?   15.409  30.643  25.623  0.00  0   A
+ATOM      999    C   CD .  ARG   A .  135 ?    9.417  27.165  22.794  0.00  0   A
+ATOM      986    O    O .  HIS   A .  134 ?   10.426  24.693  19.439  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket40_env_atm.cif b/tests/reference_output/123abc_out/pocket40_env_atm.cif
new file mode 100644
index 00000000..06abbd28
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket40_env_atm.cif
@@ -0,0 +1,59 @@
+data_pocket40_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      985    C    C .  HIS   A .  134 ?   10.215  25.450  18.462  0.00  0   A
+ATOM      986    O    O .  HIS   A .  134 ?   10.426  24.693  19.439  0.00  0   A
+ATOM      994    C   CA .  ARG   A .  135 ?   11.309  27.407  19.509  0.00  0   A
+ATOM      995    C    C .  ARG   A .  135 ?   12.856  27.406  19.519  0.00  0   A
+ATOM      996    O    O .  ARG   A .  135 ?   13.454  28.096  20.320 -4.69  0   A
+ATOM      997    C   CB .  ARG   A .  135 ?   10.850  26.919  20.881  0.00  0   A
+ATOM      998    C   CG .  ARG   A .  135 ?    9.488  27.328  21.305  0.00  0   A
+ATOM      999    C   CD .  ARG   A .  135 ?    9.417  27.165  22.794  0.00  0   A
+ATOM     1000    N   NE .  ARG   A .  135 ?    8.303  27.928  23.296  0.00  0   A
+ATOM     1001    C   CZ .  ARG   A .  135 ?    8.312  28.577  24.461  0.00  0   A
+ATOM     1002    N  NH1 .  ARG   A .  135 ?    9.413  28.531  25.244  0.00  0   A
+ATOM     1004    N    N .  ASP   A .  136 ?   13.515  26.641  18.666  0.00  0   A
+ATOM     1005    C   CA .  ASP   A .  136 ?   14.988  26.627  18.681  0.00  0   A
+ATOM     1008    C   CB .  ASP   A .  136 ?   15.490  25.673  19.755  0.00  0   A
+ATOM     1009    C   CG .  ASP   A .  136 ?   16.996  25.759  19.996  0.00  0   A
+ATOM     1010    O  OD1 .  ASP   A .  136 ?   17.712  26.739  19.639  0.00  0   A
+ATOM     1011    O  OD2 .  ASP   A .  136 ?   17.473  24.795  20.573 -3.21  0   A
+ATOM     1142    C   CG .  ASP   A .  154 ?   13.312  20.654  19.796  0.00  0   A
+ATOM     1143    O  OD1 .  ASP   A .  154 ?   14.412  20.900  20.316 -3.21  0   A
+ATOM     1144    O  OD2 .  ASP   A .  154 ?   12.266  21.130  20.251  0.00  0   A
+ATOM     1156    N    N .  GLY   A .  156 ?   16.756  19.212  22.006  0.00  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+ATOM     1158    C    C .  GLY   A .  156 ?   18.242  20.116  23.792  0.00  0   A
+ATOM     1160    N    N .  LEU   A .  157 ?   18.840  20.972  22.985  0.00  0   A
+ATOM     1168    N    N .  SER   A .  158 ?   19.659  23.170  24.727  0.00  0   A
+ATOM     1172    C   CB .  SER   A .  158 ?   18.551  24.447  26.597  0.00  0   A
+ATOM     1173    O   OG .  SER   A .  158 ?   17.408  24.103  25.862  0.00  0   A
+ATOM     1223    C  CD2 .  TYR   A .  166 ?   20.443  27.304  23.753  0.00  0   A
+ATOM     1225    C  CE2 .  TYR   A .  166 ?   19.835  26.613  22.723  0.00  0   A
+ATOM     1226    C   CZ .  TYR   A .  166 ?   20.532  25.586  22.059  0.00  0   A
+ATOM     1267    O    O .  LYS   A .  173 ?   17.695  28.402  26.529 -4.29  0   A
+ATOM     1274    C   CA .  PHE   A .  174 ?   18.362  30.713  25.191  0.00  0   A
+ATOM     1280    C  CD2 .  PHE   A .  174 ?   15.409  30.643  25.623  0.00  0   A
+ATOM     1282    C  CE2 .  PHE   A .  174 ?   14.196  30.378  26.256  0.00  0   A
+ATOM     1289    C   CG .  PRO   A .  175 ?   18.737  29.443  21.033  0.00  0   A
+ATOM     1290    C   CD .  PRO   A .  175 ?   18.295  29.738  22.438  0.00  0   A
+ATOM     1405    C  CD2 .  PHE   A .  189 ?   10.703  31.452  22.157  0.00  0   A
+ATOM     1407    C  CE2 .  PHE   A .  189 ?   11.966  31.656  22.739  0.00  0   A
+ATOM     1408    C   CZ .  PHE   A .  189 ?   12.053  32.229  24.016  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket40_vert.pqr b/tests/reference_output/123abc_out/pocket40_vert.pqr
new file mode 100644
index 00000000..7f61630c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket40_vert.pqr
@@ -0,0 +1,28 @@
+ATOM      1    O STP    40      13.383  24.143  23.580    0.00     4.63
+ATOM      2    O STP    40      13.562  24.006  23.488    0.00     4.52
+ATOM      3    O STP    40      14.606  23.723  23.088    0.00     3.96
+ATOM      4    O STP    40      13.778  25.428  23.786    0.00     4.39
+ATOM      5    O STP    40      15.634  26.378  23.448    0.00     3.76
+ATOM      6    O STP    40      16.211  26.693  23.496    0.00     3.71
+ATOM      7    O STP    40      12.658  28.321  23.786    0.00     3.56
+ATOM      8    O STP    40      13.579  26.202  24.486    0.00     4.58
+ATOM      9    O STP    40      13.368  22.471  24.480    0.00     4.57
+ATOM     10    O STP    40      15.513  23.016  23.006    0.00     3.60
+ATOM     11    O STP    40      15.365  26.795  23.639    0.00     4.04
+ATOM     12    O STP    40      15.593  27.025  23.472    0.00     3.96
+ATOM     13    O STP    40      15.599  27.035  23.468    0.00     3.95
+ATOM     14    O STP    40      15.591  26.791  23.567    0.00     3.97
+ATOM     15    O STP    40      15.445  27.375  23.556    0.00     3.87
+ATOM     16    C STP    40      16.177  26.835  23.487    0.00     3.74
+ATOM     17    O STP    40      16.170  26.760  23.518    0.00     3.75
+ATOM     18    O STP    40      14.662  26.804  24.119    0.00     4.19
+ATOM     19    O STP    40      14.640  26.766  24.136    0.00     4.21
+ATOM     20    C STP    40      13.555  26.187  24.510    0.00     4.58
+ATOM     21    O STP    40      13.282  26.014  25.048    0.00     4.62
+ATOM     22    C STP    40      13.472  26.408  24.420    0.00     4.43
+ATOM     23    O STP    40      12.695  28.201  23.827    0.00     3.59
+ATOM     24    O STP    40      12.624  28.326  23.758    0.00     3.54
+ATOM     25    O STP    40      11.380  23.694  23.202    0.00     4.01
+ATOM     26    O STP    40      12.999  24.232  21.895    0.00     3.59
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket41_atm.cif b/tests/reference_output/123abc_out/pocket41_atm.cif
new file mode 100644
index 00000000..d370f0d9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket41_atm.cif
@@ -0,0 +1,65 @@
+data_pocket41_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    41:
+0  - Pocket Score                      : -0.0868
+1  - Drug Score                        : 0.0003
+2  - Number of alpha spheres           :    21
+3  - Mean alpha-sphere radius          : 4.0434
+4  - Mean alpha-sphere Solvent Acc.    : 0.6368
+5  - Mean B-factor of pocket residues  : 0.3760
+6  - Hydrophobicity Score              : 34.9091
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.5455
+9  - Pocket volume (Monte Carlo)       : 342.9839
+10  -Pocket volume (convex hull)       : 26.2709
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 5.0000
+13 - Number of apolar alpha sphere     :     6
+14 - Proportion of apolar alpha sphere : 0.2857
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3468    O    O .  ALA   B .  185 ?   11.091  35.559  32.996 -1.48  0   B
+ATOM     1283    C   CZ .  PHE   A .  174 ?   13.758  31.239  27.249  0.00  0   A
+ATOM     1246    N  ND1 .  HIS   A .  169 ?   14.891  34.244  30.609  0.00  0   A
+ATOM     1263    C   CB .  ALA   A .  172 ?   15.072  29.176  30.433  0.00  0   A
+ATOM     1386    C   CG .  ASN   A .  187 ?   10.553  36.098  29.143  0.00  0   A
+ATOM     1385    C   CB .  ASN   A .  187 ?    9.428  35.556  28.277  0.00  0   A
+ATOM     3479    C  CE2 .  TYR   B .  186 ?    8.057  32.973  34.745  0.00  0   B
+ATOM     3477    C  CD2 .  TYR   B .  186 ?    7.993  34.321  34.340  0.00  0   B
+ATOM     1002    N  NH1 .  ARG   A .  135 ?    9.413  28.531  25.244  0.00  0   A
+ATOM     1406    C  CE1 .  PHE   A .  189 ?   10.863  32.584  24.721  0.00  0   A
+ATOM     1404    C  CD1 .  PHE   A .  189 ?    9.607  32.353  24.110  0.00  0   A
+ATOM     1384    O    O .  ASN   A .  187 ?    7.917  34.355  26.156  0.00  0   A
+ATOM     1243    O    O .  HIS   A .  169 ?   16.336  32.072  31.842  0.00  0   A
+ATOM     1253    O    O .  ALA   A .  170 ?   14.997  30.833  34.207 -3.35  0   A
+ATOM     3469    C   CB .  ALA   B .  185 ?   11.719  34.122  35.988  0.00  0   B
+ATOM     3481    O   OH .  TYR   B .  186 ?    8.084  31.363  36.537 -4.02  0   B
+ATOM     3767    O   OH .  TYR   B .  222 ?   12.714  31.484  37.996 -5.36  0   B
+ATOM     3801    O  OE2 .  GLU   B .  226 ?   12.770  27.280  39.032 -3.35  0   B
+ATOM     3800    O  OE1 .  GLU   B .  226 ?   14.870  27.408  38.360 -0.81  0   B
+ATOM     1248    C  CE1 .  HIS   A .  169 ?   14.000  35.208  30.775  0.00  0   A
+ATOM     1281    C  CE1 .  PHE   A .  174 ?   14.531  32.366  27.594  0.00  0   A
+ATOM     1254    C   CB .  ALA   A .  170 ?   15.038  33.564  34.528  0.00  0   A
+ATOM     1387    O  OD1 .  ASN   A .  187 ?   11.727  35.895  28.835 -1.07  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket41_env_atm.cif b/tests/reference_output/123abc_out/pocket41_env_atm.cif
new file mode 100644
index 00000000..205467aa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket41_env_atm.cif
@@ -0,0 +1,60 @@
+data_pocket41_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1001    C   CZ .  ARG   A .  135 ?    8.312  28.577  24.461  0.00  0   A
+ATOM     1002    N  NH1 .  ARG   A .  135 ?    9.413  28.531  25.244  0.00  0   A
+ATOM     1003    N  NH2 .  ARG   A .  135 ?    7.226  29.265  24.836  0.00  0   A
+ATOM     1243    O    O .  HIS   A .  169 ?   16.336  32.072  31.842  0.00  0   A
+ATOM     1246    N  ND1 .  HIS   A .  169 ?   14.891  34.244  30.609  0.00  0   A
+ATOM     1248    C  CE1 .  HIS   A .  169 ?   14.000  35.208  30.775  0.00  0   A
+ATOM     1251    C   CA .  ALA   A .  170 ?   16.342  32.830  34.571  0.00  0   A
+ATOM     1252    C    C .  ALA   A .  170 ?   16.105  31.311  34.539  0.00  0   A
+ATOM     1253    O    O .  ALA   A .  170 ?   14.997  30.833  34.207 -3.35  0   A
+ATOM     1254    C   CB .  ALA   A .  170 ?   15.038  33.564  34.528  0.00  0   A
+ATOM     1256    C   CA .  GLY   A .  171 ?   17.074  29.084  34.902  0.00  0   A
+ATOM     1259    N    N .  ALA   A .  172 ?   16.361  29.184  32.560  0.00  0   A
+ATOM     1263    C   CB .  ALA   A .  172 ?   15.072  29.176  30.433  0.00  0   A
+ATOM     1281    C  CE1 .  PHE   A .  174 ?   14.531  32.366  27.594  0.00  0   A
+ATOM     1282    C  CE2 .  PHE   A .  174 ?   14.196  30.378  26.256  0.00  0   A
+ATOM     1283    C   CZ .  PHE   A .  174 ?   13.758  31.239  27.249  0.00  0   A
+ATOM     1382    C   CA .  ASN   A .  187 ?    9.608  35.946  26.808  0.00  0   A
+ATOM     1383    C    C .  ASN   A .  187 ?    8.479  35.419  25.906  0.00  0   A
+ATOM     1384    O    O .  ASN   A .  187 ?    7.917  34.355  26.156  0.00  0   A
+ATOM     1385    C   CB .  ASN   A .  187 ?    9.428  35.556  28.277  0.00  0   A
+ATOM     1386    C   CG .  ASN   A .  187 ?   10.553  36.098  29.143  0.00  0   A
+ATOM     1387    O  OD1 .  ASN   A .  187 ?   11.727  35.895  28.835 -1.07  0   A
+ATOM     1388    N  ND2 .  ASN   A .  187 ?   10.204  36.824  30.200 -2.19  0   A
+ATOM     1404    C  CD1 .  PHE   A .  189 ?    9.607  32.353  24.110  0.00  0   A
+ATOM     1406    C  CE1 .  PHE   A .  189 ?   10.863  32.584  24.721  0.00  0   A
+ATOM     1408    C   CZ .  PHE   A .  189 ?   12.053  32.229  24.016  0.00  0   A
+ATOM     3466    C   CA .  ALA   B .  185 ?   12.204  35.328  35.131  0.00  0   B
+ATOM     3467    C    C .  ALA   B .  185 ?   11.095  35.881  34.194  0.00  0   B
+ATOM     3468    O    O .  ALA   B .  185 ?   11.091  35.559  32.996 -1.48  0   B
+ATOM     3469    C   CB .  ALA   B .  185 ?   11.719  34.122  35.988  0.00  0   B
+ATOM     3477    C  CD2 .  TYR   B .  186 ?    7.993  34.321  34.340  0.00  0   B
+ATOM     3479    C  CE2 .  TYR   B .  186 ?    8.057  32.973  34.745  0.00  0   B
+ATOM     3480    C   CZ .  TYR   B .  186 ?    7.994  32.670  36.110  0.00  0   B
+ATOM     3481    O   OH .  TYR   B .  186 ?    8.084  31.363  36.537 -4.02  0   B
+ATOM     3765    C  CE2 .  TYR   B .  222 ?   15.055  30.785  37.702  0.00  0   B
+ATOM     3766    C   CZ .  TYR   B .  222 ?   14.071  31.761  38.009  0.00  0   B
+ATOM     3767    O   OH .  TYR   B .  222 ?   12.714  31.484  37.996 -5.36  0   B
+ATOM     3799    C   CD .  GLU   B .  226 ?   13.993  27.306  39.282  0.00  0   B
+ATOM     3800    O  OE1 .  GLU   B .  226 ?   14.870  27.408  38.360 -0.81  0   B
+ATOM     3801    O  OE2 .  GLU   B .  226 ?   12.770  27.280  39.032 -3.35  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket41_vert.pqr b/tests/reference_output/123abc_out/pocket41_vert.pqr
new file mode 100644
index 00000000..2edb4dba
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket41_vert.pqr
@@ -0,0 +1,23 @@
+ATOM      1    O STP    41      11.328  31.563  30.993    0.00     4.48
+ATOM      2    C STP    41      10.572  31.714  30.529    0.00     4.60
+ATOM      3    C STP    41       9.296  32.636  30.978    0.00     3.98
+ATOM      4    O STP    41       9.013  31.269  27.380    0.00     3.50
+ATOM      5    O STP    41       9.609  31.222  28.663    0.00     4.36
+ATOM      6    C STP    41       9.634  31.215  28.679    0.00     4.36
+ATOM      7    O STP    41      12.973  31.602  31.578    0.00     3.41
+ATOM      8    O STP    41      11.689  31.556  31.572    0.00     4.29
+ATOM      9    O STP    41      11.066  31.091  31.764    0.00     4.64
+ATOM     10    O STP    41      11.317  31.603  32.956    0.00     3.96
+ATOM     11    O STP    41      11.145  30.711  34.286    0.00     3.85
+ATOM     12    O STP    41      11.253  30.636  34.623    0.00     3.77
+ATOM     13    O STP    41      12.842  28.741  35.906    0.00     3.45
+ATOM     14    O STP    41      11.202  28.486  34.962    0.00     4.53
+ATOM     15    O STP    41      11.288  31.788  30.806    0.00     4.37
+ATOM     16    C STP    41      11.946  32.552  29.901    0.00     3.47
+ATOM     17    O STP    41      12.530  32.466  32.410    0.00     3.46
+ATOM     18    O STP    41      10.831  31.890  30.517    0.00     4.44
+ATOM     19    O STP    41      11.136  32.004  30.573    0.00     4.30
+ATOM     20    C STP    41      11.914  32.584  29.867    0.00     3.47
+ATOM     21    C STP    41      10.746  31.984  30.133    0.00     4.24
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket42_atm.cif b/tests/reference_output/123abc_out/pocket42_atm.cif
new file mode 100644
index 00000000..036fbf50
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket42_atm.cif
@@ -0,0 +1,62 @@
+data_pocket42_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    42:
+0  - Pocket Score                      : -0.0878
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    26
+3  - Mean alpha-sphere radius          : 3.7468
+4  - Mean alpha-sphere Solvent Acc.    : 0.4765
+5  - Mean B-factor of pocket residues  : 0.2526
+6  - Hydrophobicity Score              : 7.2222
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.0000
+9  - Pocket volume (Monte Carlo)       : 329.7320
+10  -Pocket volume (convex hull)       : 26.2250
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     1
+14 - Proportion of apolar alpha sphere : 0.0385
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      781    O  OE2 .  GLU   A .  107 ?   27.157  15.861  -1.749  0.00  0   A
+ATOM     1084    C   CA .  ASN   A .  147 ?   20.821  13.486  -1.894  0.00  0   A
+ATOM     1099    C  CE1 .  HIS   A .  148 ?   23.808  17.248  -3.067  0.00  0   A
+ATOM     1089    O  OD1 .  ASN   A .  147 ?   21.078  11.639  -4.365  0.00  0   A
+ATOM     1083    N    N .  ASN   A .  147 ?   21.328  12.618  -0.841 -3.70  0   A
+ATOM     1100    N  NE2 .  HIS   A .  148 ?   24.508  17.369  -1.950  0.00  0   A
+ATOM     1098    C  CD2 .  HIS   A .  148 ?   23.649  17.575  -0.897  0.00  0   A
+ATOM      662    O   OH .  TYR   A .   93 ?   26.484  10.167   1.583  0.00  0   A
+ATOM      659    C  CE1 .  TYR   A .   93 ?   24.794  11.282   2.833  0.00  0   A
+ATOM     1079    C   CG .  GLU   A .  146 ?   22.230   8.830   0.443  0.00  0   A
+ATOM      661    C   CZ .  TYR   A .   93 ?   26.143  10.980   2.627  0.00  0   A
+ATOM      710    O   OH .  TYR   A .   99 ?   25.888  17.152   1.431 -8.57  0   A
+ATOM     1091    N    N .  HIS   A .  148 ?   20.978  15.301  -0.266  0.00  0   A
+ATOM     1073    O    O .  GLY   A .  145 ?   21.415  13.457   2.663 -1.07  0   A
+ATOM      660    C  CE2 .  TYR   A .   93 ?   27.114  11.475   3.462  0.00  0   A
+ATOM      780    O  OE1 .  GLU   A .  107 ?   29.287  15.840  -2.292 -1.21  0   A
+ATOM      707    C  CE1 .  TYR   A .   99 ?   26.331  16.631   3.680  0.00  0   A
+ATOM      743    C   CB .  CYS   A .  103 ?   29.537  20.026   2.534  0.00  0   A
+ATOM      740    C   CA .  CYS   A .  103 ?   30.964  19.539   2.857  0.00  0   A
+ATOM      745    N    N .  ASN   A .  104 ?   31.730  19.297   0.561 -0.42  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket42_env_atm.cif b/tests/reference_output/123abc_out/pocket42_env_atm.cif
new file mode 100644
index 00000000..d3952ee1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket42_env_atm.cif
@@ -0,0 +1,62 @@
+data_pocket42_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      656    C   CG .  TYR   A .   93 ?   25.376  12.665   4.726  0.00  0   A
+ATOM      657    C  CD1 .  TYR   A .   93 ?   24.422  12.108   3.886  0.00  0   A
+ATOM      658    C  CD2 .  TYR   A .   93 ?   26.724  12.321   4.519  0.00  0   A
+ATOM      659    C  CE1 .  TYR   A .   93 ?   24.794  11.282   2.833  0.00  0   A
+ATOM      660    C  CE2 .  TYR   A .   93 ?   27.114  11.475   3.462  0.00  0   A
+ATOM      661    C   CZ .  TYR   A .   93 ?   26.143  10.980   2.627  0.00  0   A
+ATOM      662    O   OH .  TYR   A .   93 ?   26.484  10.167   1.583  0.00  0   A
+ATOM      705    C  CD1 .  TYR   A .   99 ?   26.373  16.990   4.994  0.00  0   A
+ATOM      707    C  CE1 .  TYR   A .   99 ?   26.331  16.631   3.680  0.00  0   A
+ATOM      709    C   CZ .  TYR   A .   99 ?   25.909  17.547   2.739  0.00  0   A
+ATOM      710    O   OH .  TYR   A .   99 ?   25.888  17.152   1.431 -8.57  0   A
+ATOM      740    C   CA .  CYS   A .  103 ?   30.964  19.539   2.857  0.00  0   A
+ATOM      741    C    C .  CYS   A .  103 ?   31.944  19.950   1.700  0.00  0   A
+ATOM      743    C   CB .  CYS   A .  103 ?   29.537  20.026   2.534  0.00  0   A
+ATOM      745    N    N .  ASN   A .  104 ?   31.730  19.297   0.561 -0.42  0   A
+ATOM      749    C   CB .  ASN   A .  104 ?   32.357  18.296  -1.572  0.00  0   A
+ATOM      779    C   CD .  GLU   A .  107 ?   28.108  16.250  -2.471  0.00  0   A
+ATOM      780    O  OE1 .  GLU   A .  107 ?   29.287  15.840  -2.292 -1.21  0   A
+ATOM      781    O  OE2 .  GLU   A .  107 ?   27.157  15.861  -1.749  0.00  0   A
+ATOM      788    C  CG2 .  VAL   A .  108 ?   26.888  19.954  -0.298  0.00  0   A
+ATOM     1072    C    C .  GLY   A .  145 ?   20.887  12.450   3.105  0.00  0   A
+ATOM     1073    O    O .  GLY   A .  145 ?   21.415  13.457   2.663 -1.07  0   A
+ATOM     1075    C   CA .  GLU   A .  146 ?   21.218  11.144   1.060  0.00  0   A
+ATOM     1076    C    C .  GLU   A .  146 ?   20.549  12.112   0.118  0.00  0   A
+ATOM     1078    C   CB .  GLU   A .  146 ?   20.949   9.685   0.616  0.00  0   A
+ATOM     1079    C   CG .  GLU   A .  146 ?   22.230   8.830   0.443  0.00  0   A
+ATOM     1080    C   CD .  GLU   A .  146 ?   22.755   8.215   1.744  0.00  0   A
+ATOM     1082    O  OE2 .  GLU   A .  146 ?   24.011   8.134   1.903  0.00  0   A
+ATOM     1083    N    N .  ASN   A .  147 ?   21.328  12.618  -0.841 -3.70  0   A
+ATOM     1084    C   CA .  ASN   A .  147 ?   20.821  13.486  -1.894  0.00  0   A
+ATOM     1085    C    C .  ASN   A .  147 ?   20.400  14.894  -1.403  0.00  0   A
+ATOM     1087    C   CB .  ASN   A .  147 ?   19.689  12.778  -2.710  0.00  0   A
+ATOM     1088    C   CG .  ASN   A .  147 ?   20.197  11.521  -3.505  0.00  0   A
+ATOM     1089    O  OD1 .  ASN   A .  147 ?   21.078  11.639  -4.365  0.00  0   A
+ATOM     1090    N  ND2 .  ASN   A .  147 ?   19.622  10.330  -3.208  0.00  0   A
+ATOM     1091    N    N .  HIS   A .  148 ?   20.978  15.301  -0.266  0.00  0   A
+ATOM     1092    C   CA .  HIS   A .  148 ?   20.780  16.627   0.314  0.00  0   A
+ATOM     1096    C   CG .  HIS   A .  148 ?   22.389  17.558  -1.409  0.00  0   A
+ATOM     1097    N  ND1 .  HIS   A .  148 ?   22.525  17.342  -2.765  0.00  0   A
+ATOM     1098    C  CD2 .  HIS   A .  148 ?   23.649  17.575  -0.897  0.00  0   A
+ATOM     1099    C  CE1 .  HIS   A .  148 ?   23.808  17.248  -3.067  0.00  0   A
+ATOM     1100    N  NE2 .  HIS   A .  148 ?   24.508  17.369  -1.950  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket42_vert.pqr b/tests/reference_output/123abc_out/pocket42_vert.pqr
new file mode 100644
index 00000000..22dfa5e2
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket42_vert.pqr
@@ -0,0 +1,28 @@
+ATOM      1    O STP    42      24.522  13.346  -3.343    0.00     3.98
+ATOM      2    O STP    42      24.633  13.032  -3.097    0.00     4.02
+ATOM      3    O STP    42      24.307  13.853  -2.264    0.00     3.52
+ATOM      4    O STP    42      24.301  13.874  -2.226    0.00     3.51
+ATOM      5    O STP    42      24.272  13.897  -2.210    0.00     3.49
+ATOM      6    O STP    42      24.370  14.219  -0.549    0.00     3.45
+ATOM      7    O STP    42      25.076  12.952  -0.540    0.00     3.77
+ATOM      8    O STP    42      25.480  11.605  -2.761    0.00     4.68
+ATOM      9    O STP    42      24.912  10.701  -2.469    0.00     4.38
+ATOM     10    O STP    42      25.475  13.129  -0.159    0.00     3.58
+ATOM     11    O STP    42      24.675  13.873   0.173    0.00     3.72
+ATOM     12    O STP    42      24.475  14.176  -0.030    0.00     3.60
+ATOM     13    O STP    42      25.743  13.785   0.635    0.00     3.46
+ATOM     14    O STP    42      24.350  14.236   0.102    0.00     3.55
+ATOM     15    O STP    42      24.228  14.117   0.581    0.00     3.56
+ATOM     16    O STP    42      24.292  14.046   0.597    0.00     3.59
+ATOM     17    O STP    42      27.784  13.244   0.505    0.00     3.51
+ATOM     18    O STP    42      26.958  13.918   1.066    0.00     3.43
+ATOM     19    O STP    42      28.792  13.019   0.324    0.00     3.88
+ATOM     20    C STP    42      29.346  16.568   1.843    0.00     3.53
+ATOM     21    O STP    42      29.670  15.997   1.647    0.00     3.96
+ATOM     22    O STP    42      28.558  14.419   1.501    0.00     3.82
+ATOM     23    O STP    42      29.113  14.939   1.511    0.00     3.91
+ATOM     24    O STP    42      29.125  14.502   1.575    0.00     4.10
+ATOM     25    O STP    42      29.463  16.599   1.377    0.00     3.62
+ATOM     26    O STP    42      29.574  16.324   1.443    0.00     3.78
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket43_atm.cif b/tests/reference_output/123abc_out/pocket43_atm.cif
new file mode 100644
index 00000000..a78943ac
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket43_atm.cif
@@ -0,0 +1,62 @@
+data_pocket43_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    43:
+0  - Pocket Score                      : -0.0887
+1  - Drug Score                        : 0.0014
+2  - Number of alpha spheres           :    22
+3  - Mean alpha-sphere radius          : 3.7974
+4  - Mean alpha-sphere Solvent Acc.    : 0.5149
+5  - Mean B-factor of pocket residues  : 0.5978
+6  - Hydrophobicity Score              : 17.5000
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 4.2500
+9  - Pocket volume (Monte Carlo)       : 194.2752
+10  -Pocket volume (convex hull)       : 6.7499
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 12.0000
+13 - Number of apolar alpha sphere     :    13
+14 - Proportion of apolar alpha sphere : 0.5909
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2416    C   CA .  THR   B .   50 ?   17.939  64.959  23.550  0.00  0   B
+ATOM     2413    O    O .  GLU   B .   48 ?   19.441  68.370  22.824  0.00  0   B
+ATOM     2418    O    O .  THR   B .   50 ?   15.558  64.621  23.499  0.00  0   B
+ATOM     2441    C  CG2 .  VAL   B .   53 ?   14.178  66.395  26.369  0.00  0   B
+ATOM     2415    N    N .  THR   B .   50 ?   18.296  65.229  24.944 -1.09  0   B
+ATOM     2670    C  CE1 .  PHE   B .   84 ?   12.628  69.905  29.075  0.00  0   B
+ATOM     2440    C  CG1 .  VAL   B .   53 ?   11.816  66.680  27.181  0.00  0   B
+ATOM     2672    C   CZ .  PHE   B .   84 ?   12.303  71.272  28.812  0.00  0   B
+ATOM     2404    C  CD2 .  LEU   B .   46 ?   15.909  66.339  29.452  0.00  0   B
+ATOM     2400    O    O .  LEU   B .   46 ?   20.202  69.008  29.317 -2.14  0   B
+ATOM     2668    C  CD1 .  PHE   B .   84 ?   13.569  69.600  30.041  0.00  0   B
+ATOM     2401    C   CB .  LEU   B .   46 ?   18.001  67.145  30.437  0.00  0   B
+ATOM     2652    C   CB .  PRO   B .   82 ?   16.611  73.617  26.894  0.00  0   B
+ATOM     2402    C   CG .  LEU   B .   46 ?   17.385  66.162  29.440  0.00  0   B
+ATOM     2408    O    O .  LYS   B .   47 ?   20.025  67.555  26.399 -1.07  0   B
+ATOM     2653    C   CG .  PRO   B .   82 ?   15.340  73.703  26.076  0.00  0   B
+ATOM     2662    N    N .  PHE   B .   84 ?   16.865  71.881  31.221  0.00  0   B
+ATOM     2656    C   CA .  PRO   B .   83 ?   18.492  73.178  30.012  0.00  0   B
+ATOM     2667    C   CG .  PHE   B .   84 ?   14.177  70.603  30.784  0.00  0   B
+ATOM     2412    C    C .  GLU   B .   48 ?   20.030  68.088  23.874  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket43_env_atm.cif b/tests/reference_output/123abc_out/pocket43_env_atm.cif
new file mode 100644
index 00000000..f5634c66
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket43_env_atm.cif
@@ -0,0 +1,53 @@
+data_pocket43_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2398    C   CA .  LEU   B .   46 ?   19.514  67.174  30.716  0.00  0   B
+ATOM     2399    C    C .  LEU   B .   46 ?   20.328  67.801  29.576  0.00  0   B
+ATOM     2400    O    O .  LEU   B .   46 ?   20.202  69.008  29.317 -2.14  0   B
+ATOM     2401    C   CB .  LEU   B .   46 ?   18.001  67.145  30.437  0.00  0   B
+ATOM     2402    C   CG .  LEU   B .   46 ?   17.385  66.162  29.440  0.00  0   B
+ATOM     2404    C  CD2 .  LEU   B .   46 ?   15.909  66.339  29.452  0.00  0   B
+ATOM     2407    C    C .  LYS   B .   47 ?   21.266  67.729  26.471  0.00  0   B
+ATOM     2408    O    O .  LYS   B .   47 ?   20.025  67.555  26.399 -1.07  0   B
+ATOM     2412    C    C .  GLU   B .   48 ?   20.030  68.088  23.874  0.00  0   B
+ATOM     2413    O    O .  GLU   B .   48 ?   19.441  68.370  22.824  0.00  0   B
+ATOM     2415    N    N .  THR   B .   50 ?   18.296  65.229  24.944 -1.09  0   B
+ATOM     2416    C   CA .  THR   B .   50 ?   17.939  64.959  23.550  0.00  0   B
+ATOM     2417    C    C .  THR   B .   50 ?   16.678  64.086  23.513  0.00  0   B
+ATOM     2418    O    O .  THR   B .   50 ?   15.558  64.621  23.499  0.00  0   B
+ATOM     2439    C   CB .  VAL   B .   53 ?   12.880  65.676  26.698  0.00  0   B
+ATOM     2440    C  CG1 .  VAL   B .   53 ?   11.816  66.680  27.181  0.00  0   B
+ATOM     2441    C  CG2 .  VAL   B .   53 ?   14.178  66.395  26.369  0.00  0   B
+ATOM     2649    C   CA .  PRO   B .   82 ?   16.246  74.174  28.274  0.00  0   B
+ATOM     2652    C   CB .  PRO   B .   82 ?   16.611  73.617  26.894  0.00  0   B
+ATOM     2653    C   CG .  PRO   B .   82 ?   15.340  73.703  26.076  0.00  0   B
+ATOM     2655    N    N .  PRO   B .   83 ?   18.408  74.577  29.505  0.00  0   B
+ATOM     2656    C   CA .  PRO   B .   83 ?   18.492  73.178  30.012  0.00  0   B
+ATOM     2657    C    C .  PRO   B .   83 ?   17.577  72.997  31.241  0.00  0   B
+ATOM     2659    C   CB .  PRO   B .   83 ?   19.980  72.991  30.367  0.00  0   B
+ATOM     2662    N    N .  PHE   B .   84 ?   16.865  71.881  31.221  0.00  0   B
+ATOM     2663    C   CA .  PHE   B .   84 ?   16.001  71.460  32.306  0.00  0   B
+ATOM     2666    C   CB .  PHE   B .   84 ?   15.186  70.261  31.830  0.00  0   B
+ATOM     2667    C   CG .  PHE   B .   84 ?   14.177  70.603  30.784  0.00  0   B
+ATOM     2668    C  CD1 .  PHE   B .   84 ?   13.569  69.600  30.041  0.00  0   B
+ATOM     2669    C  CD2 .  PHE   B .   84 ?   13.838  71.944  30.530  0.00  0   B
+ATOM     2670    C  CE1 .  PHE   B .   84 ?   12.628  69.905  29.075  0.00  0   B
+ATOM     2671    C  CE2 .  PHE   B .   84 ?   12.907  72.282  29.553  0.00  0   B
+ATOM     2672    C   CZ .  PHE   B .   84 ?   12.303  71.272  28.812  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket43_vert.pqr b/tests/reference_output/123abc_out/pocket43_vert.pqr
new file mode 100644
index 00000000..3468a1d6
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket43_vert.pqr
@@ -0,0 +1,24 @@
+ATOM      1    O STP    43      16.291  67.921  24.127    0.00     3.44
+ATOM      2    O STP    43      16.316  67.917  24.162    0.00     3.43
+ATOM      3    C STP    43      12.824  69.931  25.081    0.00     4.00
+ATOM      4    C STP    43      16.736  69.724  27.969    0.00     3.79
+ATOM      5    C STP    43      15.831  69.838  26.923    0.00     3.86
+ATOM      6    C STP    43      16.405  69.624  27.205    0.00     4.01
+ATOM      7    C STP    43      16.706  69.757  27.666    0.00     3.94
+ATOM      8    C STP    43      16.998  69.292  27.766    0.00     3.57
+ATOM      9    C STP    43      16.583  69.571  27.104    0.00     4.05
+ATOM     10    O STP    43      16.763  69.651  27.379    0.00     4.00
+ATOM     11    O STP    43      16.996  69.286  27.547    0.00     3.67
+ATOM     12    C STP    43      16.435  69.748  25.359    0.00     4.17
+ATOM     13    C STP    43      13.711  70.177  25.268    0.00     3.97
+ATOM     14    C STP    43      15.604  69.933  26.670    0.00     3.83
+ATOM     15    O STP    43      17.411  70.554  28.137    0.00     3.40
+ATOM     16    O STP    43      16.750  69.926  27.924    0.00     3.83
+ATOM     17    C STP    43      16.462  70.263  28.076    0.00     3.56
+ATOM     18    O STP    43      16.762  69.797  28.141    0.00     3.72
+ATOM     19    C STP    43      16.565  69.692  25.521    0.00     4.16
+ATOM     20    C STP    43      16.567  69.691  25.524    0.00     4.16
+ATOM     21    O STP    43      16.753  68.364  25.058    0.00     3.50
+ATOM     22    O STP    43      16.827  68.390  25.250    0.00     3.50
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket44_atm.cif b/tests/reference_output/123abc_out/pocket44_atm.cif
new file mode 100644
index 00000000..c4755cb4
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket44_atm.cif
@@ -0,0 +1,58 @@
+data_pocket44_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    44:
+0  - Pocket Score                      : -0.0912
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    16
+3  - Mean alpha-sphere radius          : 3.9834
+4  - Mean alpha-sphere Solvent Acc.    : 0.6090
+5  - Mean B-factor of pocket residues  : 0.6986
+6  - Hydrophobicity Score              : 1.8750
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.6250
+9  - Pocket volume (Monte Carlo)       : 223.4101
+10  -Pocket volume (convex hull)       : 5.6026
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 3.0000
+13 - Number of apolar alpha sphere     :     4
+14 - Proportion of apolar alpha sphere : 0.2500
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6326    O  OG1 .  THR   D .   13 ?   79.958  11.042  52.740 -1.88  0   D
+ATOM     6313    O  OE2 .  GLU   D .   11 ?   79.993   6.732  52.542  0.00  0   D
+ATOM     6312    O  OE1 .  GLU   D .   11 ?   77.808   6.551  52.358  0.00  0   D
+ATOM     6311    C   CD .  GLU   D .   11 ?   78.901   7.095  52.047  0.00  0   D
+ATOM     6318    C   CB .  ARG   D .   12 ?   75.495  11.892  53.722  0.00  0   D
+ATOM     6320    C   CD .  ARG   D .   12 ?   74.075  11.890  55.825  0.00  0   D
+ATOM     6319    C   CG .  ARG   D .   12 ?   74.181  11.451  54.358  0.00  0   D
+ATOM     6314    N    N .  ARG   D .   12 ?   75.794  10.369  51.796 -1.09  0   D
+ATOM     6300    O    O .  MET   D .   10 ?   74.107   7.374  51.316 -2.14  0   D
+ATOM     6816    O    O .  GLU   D .   81 ?   71.560   9.616  58.944 -1.07  0   D
+ATOM     6799    C   CB .  CYS   D .   78 ?   70.448   9.520  53.784  0.00  0   D
+ATOM     6800    S   SG .  CYS   D .   78 ?   71.556   9.854  52.412  0.00  0   D
+ATOM     6296    O  OE2 .  GLU   D .    9 ?   70.939   5.462  54.231 -5.36  0   D
+ATOM     6812    C   CB .  ARG   D .   80 ?   71.791   4.180  57.427  0.00  0   D
+ATOM     6813    N    N .  GLU   D .   81 ?   71.623   6.828  59.259 -1.09  0   D
+ATOM     6817    C   CB .  GLU   D .   81 ?   73.510   7.716  60.616  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket44_env_atm.cif b/tests/reference_output/123abc_out/pocket44_env_atm.cif
new file mode 100644
index 00000000..d51620a4
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket44_env_atm.cif
@@ -0,0 +1,49 @@
+data_pocket44_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6296    O  OE2 .  GLU   D .    9 ?   70.939   5.462  54.231 -5.36  0   D
+ATOM     6300    O    O .  MET   D .   10 ?   74.107   7.374  51.316 -2.14  0   D
+ATOM     6306    C   CA .  GLU   D .   11 ?   76.441   8.484  50.396  0.00  0   D
+ATOM     6307    C    C .  GLU   D .   11 ?   76.263   9.991  50.600  0.00  0   D
+ATOM     6310    C   CG .  GLU   D .   11 ?   78.934   8.247  51.025  0.00  0   D
+ATOM     6311    C   CD .  GLU   D .   11 ?   78.901   7.095  52.047  0.00  0   D
+ATOM     6312    O  OE1 .  GLU   D .   11 ?   77.808   6.551  52.358  0.00  0   D
+ATOM     6313    O  OE2 .  GLU   D .   11 ?   79.993   6.732  52.542  0.00  0   D
+ATOM     6314    N    N .  ARG   D .   12 ?   75.794  10.369  51.796 -1.09  0   D
+ATOM     6315    C   CA .  ARG   D .   12 ?   75.570  11.765  52.190  0.00  0   D
+ATOM     6318    C   CB .  ARG   D .   12 ?   75.495  11.892  53.722  0.00  0   D
+ATOM     6319    C   CG .  ARG   D .   12 ?   74.181  11.451  54.358  0.00  0   D
+ATOM     6320    C   CD .  ARG   D .   12 ?   74.075  11.890  55.825  0.00  0   D
+ATOM     6321    N    N .  THR   D .   13 ?   77.883  12.130  51.657  0.00  0   D
+ATOM     6326    O  OG1 .  THR   D .   13 ?   79.958  11.042  52.740 -1.88  0   D
+ATOM     6796    C   CA .  CYS   D .   78 ?   69.542   8.311  53.590  0.00  0   D
+ATOM     6797    C    C .  CYS   D .   78 ?   68.724   8.076  54.855  0.00  0   D
+ATOM     6799    C   CB .  CYS   D .   78 ?   70.448   9.520  53.784  0.00  0   D
+ATOM     6800    S   SG .  CYS   D .   78 ?   71.556   9.854  52.412  0.00  0   D
+ATOM     6808    N    N .  ARG   D .   80 ?   69.790   5.665  57.370  0.00  0   D
+ATOM     6809    C   CA .  ARG   D .   80 ?   70.653   4.828  58.237  0.00  0   D
+ATOM     6810    C    C .  ARG   D .   80 ?   71.220   5.582  59.456  0.00  0   D
+ATOM     6812    C   CB .  ARG   D .   80 ?   71.791   4.180  57.427  0.00  0   D
+ATOM     6813    N    N .  GLU   D .   81 ?   71.623   6.828  59.259 -1.09  0   D
+ATOM     6814    C   CA .  GLU   D .   81 ?   71.985   7.702  60.370  0.00  0   D
+ATOM     6815    C    C .  GLU   D .   81 ?   71.450   9.116  60.080  0.00  0   D
+ATOM     6816    O    O .  GLU   D .   81 ?   71.560   9.616  58.944 -1.07  0   D
+ATOM     6817    C   CB .  GLU   D .   81 ?   73.510   7.716  60.616  0.00  0   D
+ATOM     6828    O    O .  PRO   D .   83 ?   70.445  11.763  57.215  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket44_vert.pqr b/tests/reference_output/123abc_out/pocket44_vert.pqr
new file mode 100644
index 00000000..9b34556e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket44_vert.pqr
@@ -0,0 +1,18 @@
+ATOM      1    O STP    44      78.442   8.728  55.842    0.00     4.16
+ATOM      2    C STP    44      76.952   8.536  56.234    0.00     4.44
+ATOM      3    O STP    44      76.271   8.591  54.865    0.00     3.58
+ATOM      4    O STP    44      77.594   9.243  54.554    0.00     3.48
+ATOM      5    O STP    44      75.449   8.111  54.550    0.00     3.58
+ATOM      6    C STP    44      73.029   8.547  55.947    0.00     3.50
+ATOM      7    C STP    44      73.486   8.033  54.701    0.00     3.50
+ATOM      8    O STP    44      73.311   8.016  55.896    0.00     3.86
+ATOM      9    O STP    44      73.520   7.925  54.845    0.00     3.62
+ATOM     10    O STP    44      74.882   7.167  55.833    0.00     4.58
+ATOM     11    O STP    44      74.880   7.168  55.827    0.00     4.58
+ATOM     12    O STP    44      74.585   7.325  55.975    0.00     4.45
+ATOM     13    O STP    44      73.503   7.911  55.963    0.00     3.95
+ATOM     14    C STP    44      74.992   7.540  56.390    0.00     4.48
+ATOM     15    O STP    44      74.503   8.022  56.753    0.00     4.00
+ATOM     16    O STP    44      73.873   7.944  56.188    0.00     3.97
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket45_atm.cif b/tests/reference_output/123abc_out/pocket45_atm.cif
new file mode 100644
index 00000000..aa0eacb1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket45_atm.cif
@@ -0,0 +1,58 @@
+data_pocket45_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    45:
+0  - Pocket Score                      : -0.0957
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    19
+3  - Mean alpha-sphere radius          : 4.0019
+4  - Mean alpha-sphere Solvent Acc.    : 0.5252
+5  - Mean B-factor of pocket residues  : 0.1678
+6  - Hydrophobicity Score              : 16.8333
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 6.1667
+9  - Pocket volume (Monte Carlo)       : 226.4950
+10  -Pocket volume (convex hull)       : 5.0153
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     0
+14 - Proportion of apolar alpha sphere : 0.0000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6081    N  NE2 .  GLN   C .  250 ?   31.091  58.611  24.841  0.00  0   C
+ATOM     6082    N    N .  TRP   C .  251 ?   31.055  59.150  19.729 -5.47  0   C
+ATOM     5924    N  NH2 .  ARG   C .  230 ?   30.697  55.437  19.403 -1.51  0   C
+ATOM     6080    O  OE1 .  GLN   C .  250 ?   29.834  60.326  24.154  0.00  0   C
+ATOM     6074    C   CA .  GLN   C .  250 ?   32.379  59.113  21.742  0.00  0   C
+ATOM     5921    N   NE .  ARG   C .  230 ?   31.782  53.819  20.650  0.00  0   C
+ATOM     6062    O    O .  TRP   C .  249 ?   32.766  56.467  20.988  0.00  0   C
+ATOM     5922    C   CZ .  ARG   C .  230 ?   30.891  54.164  19.712  0.00  0   C
+ATOM     6046    N  NH1 .  ARG   C .  246 ?   29.870  52.767  26.185  0.00  0   C
+ATOM     5919    C   CG .  ARG   C .  230 ?   31.165  51.942  22.165  0.00  0   C
+ATOM     5897    O    O .  ASP   C .  228 ?   27.520  51.100  21.048 -4.29  0   C
+ATOM     5900    O  OD1 .  ASP   C .  228 ?   25.663  55.032  19.468 -4.43  0   C
+ATOM     6086    C   CB .  TRP   C .  251 ?   29.388  59.027  17.928  0.00  0   C
+ATOM     5899    C   CG .  ASP   C .  228 ?   24.873  54.149  19.905  0.00  0   C
+ATOM     5898    C   CB .  ASP   C .  228 ?   25.435  52.789  20.167  0.00  0   C
+ATOM     6040    O    O .  ARG   C .  246 ?   33.857  56.728  24.949 -1.07  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket45_env_atm.cif b/tests/reference_output/123abc_out/pocket45_env_atm.cif
new file mode 100644
index 00000000..85f21960
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket45_env_atm.cif
@@ -0,0 +1,54 @@
+data_pocket45_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5895    C   CA .  ASP   C .  228 ?   26.647  52.457  19.266  0.00  0   C
+ATOM     5896    C    C .  ASP   C .  228 ?   27.334  51.195  19.832  0.00  0   C
+ATOM     5897    O    O .  ASP   C .  228 ?   27.520  51.100  21.048 -4.29  0   C
+ATOM     5898    C   CB .  ASP   C .  228 ?   25.435  52.789  20.167  0.00  0   C
+ATOM     5899    C   CG .  ASP   C .  228 ?   24.873  54.149  19.905  0.00  0   C
+ATOM     5900    O  OD1 .  ASP   C .  228 ?   25.663  55.032  19.468 -4.43  0   C
+ATOM     5901    O  OD2 .  ASP   C .  228 ?   23.644  54.346  20.153 -2.28  0   C
+ATOM     5919    C   CG .  ARG   C .  230 ?   31.165  51.942  22.165  0.00  0   C
+ATOM     5920    C   CD .  ARG   C .  230 ?   32.077  52.455  21.053  0.00  0   C
+ATOM     5921    N   NE .  ARG   C .  230 ?   31.782  53.819  20.650  0.00  0   C
+ATOM     5922    C   CZ .  ARG   C .  230 ?   30.891  54.164  19.712  0.00  0   C
+ATOM     5923    N  NH1 .  ARG   C .  230 ?   30.178  53.230  19.103  0.00  0   C
+ATOM     5924    N  NH2 .  ARG   C .  230 ?   30.697  55.437  19.403 -1.51  0   C
+ATOM     6038    C   CA .  ARG   C .  246 ?   34.516  54.928  26.303  0.00  0   C
+ATOM     6039    C    C .  ARG   C .  246 ?   34.420  56.375  25.966  0.00  0   C
+ATOM     6040    O    O .  ARG   C .  246 ?   33.857  56.728  24.949 -1.07  0   C
+ATOM     6041    C   CB .  ARG   C .  246 ?   33.428  54.604  27.314  0.00  0   C
+ATOM     6043    C   CD .  ARG   C .  246 ?   32.720  52.585  26.161  0.00  0   C
+ATOM     6044    N   NE .  ARG   C .  246 ?   31.783  51.488  26.363  0.00  0   C
+ATOM     6045    C   CZ .  ARG   C .  246 ?   30.460  51.606  26.387  0.00  0   C
+ATOM     6046    N  NH1 .  ARG   C .  246 ?   29.870  52.767  26.185  0.00  0   C
+ATOM     6061    C    C .  TRP   C .  249 ?   33.715  57.072  21.511  0.00  0   C
+ATOM     6062    O    O .  TRP   C .  249 ?   32.766  56.467  20.988  0.00  0   C
+ATOM     6063    C   CB .  TRP   C .  249 ?   34.935  54.880  21.786  0.00  0   C
+ATOM     6073    N    N .  GLN   C .  250 ?   33.578  58.306  22.016  0.00  0   C
+ATOM     6074    C   CA .  GLN   C .  250 ?   32.379  59.113  21.742  0.00  0   C
+ATOM     6075    C    C .  GLN   C .  250 ?   32.267  59.313  20.253  0.00  0   C
+ATOM     6077    C   CB .  GLN   C .  250 ?   32.446  60.499  22.399  0.00  0   C
+ATOM     6079    C   CD .  GLN   C .  250 ?   30.937  59.813  24.310  0.00  0   C
+ATOM     6080    O  OE1 .  GLN   C .  250 ?   29.834  60.326  24.154  0.00  0   C
+ATOM     6081    N  NE2 .  GLN   C .  250 ?   31.091  58.611  24.841  0.00  0   C
+ATOM     6082    N    N .  TRP   C .  251 ?   31.055  59.150  19.729 -5.47  0   C
+ATOM     6083    C   CA .  TRP   C .  251 ?   30.842  59.327  18.303  0.00  0   C
+ATOM     6086    C   CB .  TRP   C .  251 ?   29.388  59.027  17.928  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket45_vert.pqr b/tests/reference_output/123abc_out/pocket45_vert.pqr
new file mode 100644
index 00000000..eb29a9de
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket45_vert.pqr
@@ -0,0 +1,21 @@
+ATOM      1    O STP    45      28.759  57.272  22.132    0.00     3.82
+ATOM      2    O STP    45      29.561  57.196  22.118    0.00     3.43
+ATOM      3    O STP    45      29.717  55.827  22.906    0.00     3.66
+ATOM      4    O STP    45      28.786  55.356  23.105    0.00     4.17
+ATOM      5    O STP    45      28.900  55.480  23.168    0.00     4.17
+ATOM      6    O STP    45      28.172  54.870  22.903    0.00     4.25
+ATOM      7    O STP    45      28.751  55.096  23.043    0.00     4.07
+ATOM      8    O STP    45      28.022  57.445  20.977    0.00     3.70
+ATOM      9    O STP    45      28.041  57.361  21.910    0.00     4.13
+ATOM     10    O STP    45      27.397  58.230  21.501    0.00     4.17
+ATOM     11    O STP    45      28.085  56.888  22.405    0.00     4.24
+ATOM     12    O STP    45      28.197  55.620  23.137    0.00     4.50
+ATOM     13    O STP    45      27.052  54.945  23.627    0.00     4.39
+ATOM     14    O STP    45      28.225  55.243  22.992    0.00     4.36
+ATOM     15    O STP    45      28.168  54.874  22.903    0.00     4.25
+ATOM     16    O STP    45      27.658  54.744  23.179    0.00     4.22
+ATOM     17    O STP    45      30.847  55.216  23.790    0.00     3.56
+ATOM     18    O STP    45      30.896  55.285  23.720    0.00     3.52
+ATOM     19    O STP    45      31.119  54.956  23.835    0.00     3.45
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket46_atm.cif b/tests/reference_output/123abc_out/pocket46_atm.cif
new file mode 100644
index 00000000..5d606cb8
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket46_atm.cif
@@ -0,0 +1,68 @@
+data_pocket46_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    46:
+0  - Pocket Score                      : -0.0971
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    24
+3  - Mean alpha-sphere radius          : 3.9273
+4  - Mean alpha-sphere Solvent Acc.    : 0.6511
+5  - Mean B-factor of pocket residues  : 0.4024
+6  - Hydrophobicity Score              : 32.0000
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.2500
+9  - Pocket volume (Monte Carlo)       : 371.8515
+10  -Pocket volume (convex hull)       : 42.9375
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 4.0000
+13 - Number of apolar alpha sphere     :     5
+14 - Proportion of apolar alpha sphere : 0.2083
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3384    C   CZ .  PHE   B .  174 ?   14.646  45.110  33.701  0.00  0   B
+ATOM     3100    N  NH1 .  ARG   B .  135 ?   10.479  49.242  35.166  0.00  0   B
+ATOM     3101    N  NH2 .  ARG   B .  135 ?    8.718  47.763  35.554 -1.01  0   B
+ATOM     3503    C  CE1 .  PHE   B .  189 ?   11.607  44.281  36.188  0.00  0   B
+ATOM     3485    O    O .  ASN   B .  187 ?    8.494  42.697  34.760 -1.88  0   B
+ATOM     3486    C   CB .  ASN   B .  187 ?   10.069  41.398  32.733  0.00  0   B
+ATOM     3488    O  OD1 .  ASN   B .  187 ?   12.383  40.631  32.241 -1.07  0   B
+ATOM     3347    N  ND1 .  HIS   B .  169 ?   15.399  41.864  29.978 -2.19  0   B
+ATOM     3349    C  CE1 .  HIS   B .  169 ?   14.459  40.980  29.690  0.00  0   B
+ATOM     3487    C   CG .  ASN   B .  187 ?   11.180  40.674  31.870  0.00  0   B
+ATOM     1367    O    O .  ALA   A .  185 ?   11.392  41.160  27.885  0.00  0   A
+ATOM     3364    C   CB .  ALA   B .  172 ?   15.959  47.081  30.587  0.00  0   B
+ATOM     1376    C  CD2 .  TYR   A .  186 ?    8.373  42.814  26.824  0.00  0   A
+ATOM     1378    C  CE2 .  TYR   A .  186 ?    8.638  44.185  26.538  0.00  0   A
+ATOM     3382    C  CE1 .  PHE   B .  174 ?   15.273  43.909  33.319  0.00  0   B
+ATOM     3354    O    O .  ALA   B .  170 ?   15.548  45.380  26.780  0.00  0   B
+ATOM     3344    O    O .  HIS   B .  169 ?   16.987  44.273  29.044  0.00  0   B
+ATOM     3360    N    N .  ALA   B .  172 ?   17.214  47.003  28.401  0.00  0   B
+ATOM     3358    C    C .  GLY   B .  171 ?   17.637  47.751  27.365  0.00  0   B
+ATOM     1704    O  OE2 .  GLU   A .  226 ?   13.795  49.067  21.782 -0.14  0   A
+ATOM     1380    O   OH .  TYR   A .  186 ?    9.044  45.902  24.895  0.00  0   A
+ATOM     1670    O   OH .  TYR   A .  222 ?   13.311  44.900  22.966 -3.21  0   A
+ATOM     1368    C   CB .  ALA   A .  185 ?   12.114  42.514  24.956  0.00  0   A
+ATOM     1703    O  OE1 .  GLU   A .  226 ?   15.852  48.909  22.593 -1.88  0   A
+ATOM     3357    C   CA .  GLY   B .  171 ?   17.630  47.061  26.020  0.00  0   B
+ATOM     3359    O    O .  GLY   B .  171 ?   18.014  48.939  27.448  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket46_env_atm.cif b/tests/reference_output/123abc_out/pocket46_env_atm.cif
new file mode 100644
index 00000000..adac4390
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket46_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket46_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1365    C   CA .  ALA   A .  185 ?   12.527  41.252  25.793  0.00  0   A
+ATOM     1366    C    C .  ALA   A .  185 ?   11.392  40.791  26.706  0.00  0   A
+ATOM     1367    O    O .  ALA   A .  185 ?   11.392  41.160  27.885  0.00  0   A
+ATOM     1368    C   CB .  ALA   A .  185 ?   12.114  42.514  24.956  0.00  0   A
+ATOM     1376    C  CD2 .  TYR   A .  186 ?    8.373  42.814  26.824  0.00  0   A
+ATOM     1378    C  CE2 .  TYR   A .  186 ?    8.638  44.185  26.538  0.00  0   A
+ATOM     1379    C   CZ .  TYR   A .  186 ?    8.799  44.572  25.212  0.00  0   A
+ATOM     1380    O   OH .  TYR   A .  186 ?    9.044  45.902  24.895  0.00  0   A
+ATOM     1668    C  CE2 .  TYR   A .  222 ?   15.680  45.404  23.162  0.00  0   A
+ATOM     1669    C   CZ .  TYR   A .  222 ?   14.664  44.476  22.986  0.00  0   A
+ATOM     1670    O   OH .  TYR   A .  222 ?   13.311  44.900  22.966 -3.21  0   A
+ATOM     1702    C   CD .  GLU   A .  226 ?   15.052  49.035  21.618  0.00  0   A
+ATOM     1703    O  OE1 .  GLU   A .  226 ?   15.852  48.909  22.593 -1.88  0   A
+ATOM     1704    O  OE2 .  GLU   A .  226 ?   13.795  49.067  21.782 -0.14  0   A
+ATOM     3099    C   CZ .  ARG   B .  135 ?    9.680  48.564  36.008  0.00  0   B
+ATOM     3100    N  NH1 .  ARG   B .  135 ?   10.479  49.242  35.166  0.00  0   B
+ATOM     3101    N  NH2 .  ARG   B .  135 ?    8.718  47.763  35.554 -1.01  0   B
+ATOM     3343    C    C .  HIS   B .  169 ?   17.666  43.282  28.628  0.00  0   B
+ATOM     3344    O    O .  HIS   B .  169 ?   16.987  44.273  29.044  0.00  0   B
+ATOM     3347    N  ND1 .  HIS   B .  169 ?   15.399  41.864  29.978 -2.19  0   B
+ATOM     3349    C  CE1 .  HIS   B .  169 ?   14.459  40.980  29.690  0.00  0   B
+ATOM     3353    C    C .  ALA   B .  170 ?   16.618  44.867  26.428  0.00  0   B
+ATOM     3354    O    O .  ALA   B .  170 ?   15.548  45.380  26.780  0.00  0   B
+ATOM     3355    C   CB .  ALA   B .  170 ?   15.447  42.648  26.503  0.00  0   B
+ATOM     3356    N    N .  GLY   B .  171 ?   17.695  45.590  26.124  0.00  0   B
+ATOM     3357    C   CA .  GLY   B .  171 ?   17.630  47.061  26.020  0.00  0   B
+ATOM     3358    C    C .  GLY   B .  171 ?   17.637  47.751  27.365  0.00  0   B
+ATOM     3359    O    O .  GLY   B .  171 ?   18.014  48.939  27.448  0.00  0   B
+ATOM     3360    N    N .  ALA   B .  172 ?   17.214  47.003  28.401  0.00  0   B
+ATOM     3361    C   CA .  ALA   B .  172 ?   17.272  47.417  29.833  0.00  0   B
+ATOM     3364    C   CB .  ALA   B .  172 ?   15.959  47.081  30.587  0.00  0   B
+ATOM     3382    C  CE1 .  PHE   B .  174 ?   15.273  43.909  33.319  0.00  0   B
+ATOM     3383    C  CE2 .  PHE   B .  174 ?   15.221  45.900  34.664  0.00  0   B
+ATOM     3384    C   CZ .  PHE   B .  174 ?   14.646  45.110  33.701  0.00  0   B
+ATOM     3483    C   CA .  ASN   B .  187 ?   10.017  40.881  34.189  0.00  0   B
+ATOM     3484    C    C .  ASN   B .  187 ?    8.902  41.558  35.032  0.00  0   B
+ATOM     3485    O    O .  ASN   B .  187 ?    8.494  42.697  34.760 -1.88  0   B
+ATOM     3486    C   CB .  ASN   B .  187 ?   10.069  41.398  32.733  0.00  0   B
+ATOM     3487    C   CG .  ASN   B .  187 ?   11.180  40.674  31.870  0.00  0   B
+ATOM     3488    O  OD1 .  ASN   B .  187 ?   12.383  40.631  32.241 -1.07  0   B
+ATOM     3489    N  ND2 .  ASN   B .  187 ?   10.757  40.091  30.728 -2.19  0   B
+ATOM     3501    C  CD1 .  PHE   B .  189 ?   10.366  44.594  36.738  0.00  0   B
+ATOM     3503    C  CE1 .  PHE   B .  189 ?   11.607  44.281  36.188  0.00  0   B
+ATOM     3505    C   CZ .  PHE   B .  189 ?   12.791  44.477  36.970  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket46_vert.pqr b/tests/reference_output/123abc_out/pocket46_vert.pqr
new file mode 100644
index 00000000..45b74ac9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket46_vert.pqr
@@ -0,0 +1,26 @@
+ATOM      1    O STP    46      11.004  46.169  32.842    0.00     3.89
+ATOM      2    O STP    46      10.412  45.589  32.355    0.00     4.22
+ATOM      3    C STP    46      10.589  45.704  32.181    0.00     4.37
+ATOM      4    O STP    46      12.367  43.918  30.534    0.00     3.70
+ATOM      5    O STP    46      12.339  44.218  30.660    0.00     3.92
+ATOM      6    C STP    46      12.046  44.062  31.593    0.00     3.51
+ATOM      7    O STP    46      12.204  44.161  30.322    0.00     3.95
+ATOM      8    O STP    46      12.122  44.511  30.360    0.00     4.23
+ATOM      9    O STP    46      12.213  44.870  30.066    0.00     4.38
+ATOM     10    C STP    46      11.638  44.881  30.380    0.00     4.49
+ATOM     11    C STP    46      10.006  43.898  29.983    0.00     3.72
+ATOM     12    O STP    46      12.503  44.087  30.807    0.00     3.74
+ATOM     13    C STP    46      13.454  44.689  30.474    0.00     3.47
+ATOM     14    O STP    46      12.432  44.896  29.638    0.00     4.26
+ATOM     15    O STP    46      11.890  45.388  29.477    0.00     4.55
+ATOM     16    O STP    46      13.632  44.776  29.562    0.00     3.43
+ATOM     17    O STP    46      13.408  49.244  27.590    0.00     4.49
+ATOM     18    O STP    46      12.552  48.020  25.612    0.00     4.16
+ATOM     19    O STP    46      12.230  45.725  26.090    0.00     3.41
+ATOM     20    O STP    46      12.045  44.813  27.868    0.00     3.71
+ATOM     21    O STP    46      11.959  45.495  26.959    0.00     3.60
+ATOM     22    O STP    46      14.351  48.808  25.990    0.00     3.72
+ATOM     23    O STP    46      13.607  47.732  25.030    0.00     3.52
+ATOM     24    O STP    46      14.259  49.430  28.073    0.00     3.84
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket47_atm.cif b/tests/reference_output/123abc_out/pocket47_atm.cif
new file mode 100644
index 00000000..91972619
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket47_atm.cif
@@ -0,0 +1,58 @@
+data_pocket47_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    47:
+0  - Pocket Score                      : -0.0975
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    22
+3  - Mean alpha-sphere radius          : 4.1108
+4  - Mean alpha-sphere Solvent Acc.    : 0.5640
+5  - Mean B-factor of pocket residues  : 0.1636
+6  - Hydrophobicity Score              : 16.8333
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 6.1667
+9  - Pocket volume (Monte Carlo)       : 235.6925
+10  -Pocket volume (convex hull)       : 5.7464
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 1.0000
+13 - Number of apolar alpha sphere     :     2
+14 - Proportion of apolar alpha sphere : 0.0909
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     8180    N    N .  TRP   D .  251 ?   28.739  15.556  41.119 -4.37  0   D
+ATOM     8178    O  OE1 .  GLN   D .  250 ?   27.483  14.463  37.031 -1.21  0   D
+ATOM     8019    N  NH2 .  ARG   D .  230 ?   28.652  19.180  41.632  0.00  0   D
+ATOM     8172    C   CA .  GLN   D .  250 ?   30.091  15.426  39.094  0.00  0   D
+ATOM     8179    N  NE2 .  GLN   D .  250 ?   28.626  15.773  35.556  0.00  0   D
+ATOM     8160    O    O .  TRP   D .  249 ?   30.795  17.904  40.024  0.00  0   D
+ATOM     8016    N   NE .  ARG   D .  230 ?   29.923  20.631  40.375 -1.09  0   D
+ATOM     8144    N  NH1 .  ARG   D .  246 ?   28.330  22.273  34.849  0.00  0   D
+ATOM     8017    C   CZ .  ARG   D .  230 ?   29.005  20.440  41.332  0.00  0   D
+ATOM     8014    C   CG .  ARG   D .  230 ?   29.589  22.666  38.965  0.00  0   D
+ATOM     8138    O    O .  ARG   D .  246 ?   31.809  17.734  36.185 -1.07  0   D
+ATOM     7995    O  OD1 .  ASP   D .  228 ?   23.937  20.166  41.574  0.00  0   D
+ATOM     8184    C   CB .  TRP   D .  251 ?   27.124  15.802  42.940  0.00  0   D
+ATOM     7993    C   CB .  ASP   D .  228 ?   23.909  22.355  40.719  0.00  0   D
+ATOM     7994    C   CG .  ASP   D .  228 ?   23.230  21.073  41.099  0.00  0   D
+ATOM     7992    O    O .  ASP   D .  228 ?   25.989  24.005  39.797 -2.14  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket47_env_atm.cif b/tests/reference_output/123abc_out/pocket47_env_atm.cif
new file mode 100644
index 00000000..7af9c08e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket47_env_atm.cif
@@ -0,0 +1,55 @@
+data_pocket47_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7990    C   CA .  ASP   D .  228 ?   25.068  22.711  41.653  0.00  0   D
+ATOM     7991    C    C .  ASP   D .  228 ?   25.867  23.894  41.038  0.00  0   D
+ATOM     7992    O    O .  ASP   D .  228 ?   25.989  24.005  39.797 -2.14  0   D
+ATOM     7993    C   CB .  ASP   D .  228 ?   23.909  22.355  40.719  0.00  0   D
+ATOM     7994    C   CG .  ASP   D .  228 ?   23.230  21.073  41.099  0.00  0   D
+ATOM     7995    O  OD1 .  ASP   D .  228 ?   23.937  20.166  41.574  0.00  0   D
+ATOM     7996    O  OD2 .  ASP   D .  228 ?   21.973  20.977  40.980  0.00  0   D
+ATOM     8014    C   CG .  ARG   D .  230 ?   29.589  22.666  38.965  0.00  0   D
+ATOM     8015    C   CD .  ARG   D .  230 ?   30.466  21.926  39.894  0.00  0   D
+ATOM     8016    N   NE .  ARG   D .  230 ?   29.923  20.631  40.375 -1.09  0   D
+ATOM     8017    C   CZ .  ARG   D .  230 ?   29.005  20.440  41.332  0.00  0   D
+ATOM     8018    N  NH1 .  ARG   D .  230 ?   28.421  21.481  41.969  0.00  0   D
+ATOM     8019    N  NH2 .  ARG   D .  230 ?   28.652  19.180  41.632  0.00  0   D
+ATOM     8136    C   CA .  ARG   D .  246 ?   32.491  19.430  34.606  0.00  0   D
+ATOM     8137    C    C .  ARG   D .  246 ?   32.347  17.982  35.077  0.00  0   D
+ATOM     8138    O    O .  ARG   D .  246 ?   31.809  17.734  36.185 -1.07  0   D
+ATOM     8139    C   CB .  ARG   D .  246 ?   31.363  19.756  33.630  0.00  0   D
+ATOM     8140    C   CG .  ARG   D .  246 ?   31.207  21.192  33.434  0.00  0   D
+ATOM     8141    C   CD .  ARG   D .  246 ?   31.167  21.798  34.809  0.00  0   D
+ATOM     8142    N   NE .  ARG   D .  246 ?   30.503  23.078  34.713  0.00  0   D
+ATOM     8143    C   CZ .  ARG   D .  246 ?   29.189  23.275  34.707  0.00  0   D
+ATOM     8144    N  NH1 .  ARG   D .  246 ?   28.330  22.273  34.849  0.00  0   D
+ATOM     8159    C    C .  TRP   D .  249 ?   31.650  17.274  39.388  0.00  0   D
+ATOM     8160    O    O .  TRP   D .  249 ?   30.795  17.904  40.024  0.00  0   D
+ATOM     8161    C   CB .  TRP   D .  249 ?   33.047  19.385  39.024  0.00  0   D
+ATOM     8171    N    N .  GLN   D .  250 ?   31.385  16.077  38.860  0.00  0   D
+ATOM     8172    C   CA .  GLN   D .  250 ?   30.091  15.426  39.094  0.00  0   D
+ATOM     8173    C    C .  GLN   D .  250 ?   29.914  15.244  40.586  0.00  0   D
+ATOM     8175    C   CB .  GLN   D .  250 ?   29.995  14.061  38.378  0.00  0   D
+ATOM     8177    C   CD .  GLN   D .  250 ?   28.550  14.796  36.486  0.00  0   D
+ATOM     8178    O  OE1 .  GLN   D .  250 ?   27.483  14.463  37.031 -1.21  0   D
+ATOM     8179    N  NE2 .  GLN   D .  250 ?   28.626  15.773  35.556  0.00  0   D
+ATOM     8180    N    N .  TRP   D .  251 ?   28.739  15.556  41.119 -4.37  0   D
+ATOM     8181    C   CA .  TRP   D .  251 ?   28.564  15.418  42.557  0.00  0   D
+ATOM     8184    C   CB .  TRP   D .  251 ?   27.124  15.802  42.940  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket47_vert.pqr b/tests/reference_output/123abc_out/pocket47_vert.pqr
new file mode 100644
index 00000000..ba294efd
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket47_vert.pqr
@@ -0,0 +1,24 @@
+ATOM      1    O STP    47      27.347  17.731  38.582    0.00     3.62
+ATOM      2    O STP    47      27.502  17.964  38.326    0.00     3.71
+ATOM      3    O STP    47      27.462  17.939  38.340    0.00     3.71
+ATOM      4    O STP    47      27.628  18.688  37.919    0.00     3.88
+ATOM      5    O STP    47      26.496  19.591  37.817    0.00     4.40
+ATOM      6    O STP    47      26.748  19.208  37.631    0.00     4.43
+ATOM      7    O STP    47      26.519  19.891  37.900    0.00     4.27
+ATOM      8    O STP    47      28.517  19.050  37.314    0.00     3.72
+ATOM      9    O STP    47      28.437  19.233  37.152    0.00     3.81
+ATOM     10    O STP    47      29.159  19.772  37.104    0.00     3.47
+ATOM     11    O STP    47      25.220  16.883  39.462    0.00     4.11
+ATOM     12    O STP    47      25.861  17.502  39.947    0.00     3.67
+ATOM     13    O STP    47      25.899  17.629  39.054    0.00     4.08
+ATOM     14    O STP    47      26.127  18.657  37.943    0.00     4.50
+ATOM     15    O STP    47      26.242  19.187  37.645    0.00     4.66
+ATOM     16    O STP    47      26.335  19.644  37.849    0.00     4.46
+ATOM     17    O STP    47      26.320  19.997  37.950    0.00     4.34
+ATOM     18    O STP    47      25.237  19.718  37.155    0.00     4.63
+ATOM     19    O STP    47      26.300  20.043  37.952    0.00     4.33
+ATOM     20    O STP    47      26.289  20.196  37.941    0.00     4.25
+ATOM     21    C STP    47      26.320  20.070  38.019    0.00     4.28
+ATOM     22    C STP    47      26.364  20.242  38.192    0.00     4.11
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket48_atm.cif b/tests/reference_output/123abc_out/pocket48_atm.cif
new file mode 100644
index 00000000..6ede68c4
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket48_atm.cif
@@ -0,0 +1,60 @@
+data_pocket48_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    48:
+0  - Pocket Score                      : -0.0993
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    24
+3  - Mean alpha-sphere radius          : 3.8604
+4  - Mean alpha-sphere Solvent Acc.    : 0.4914
+5  - Mean B-factor of pocket residues  : 0.2449
+6  - Hydrophobicity Score              : 5.1250
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.8750
+9  - Pocket volume (Monte Carlo)       : 365.7262
+10  -Pocket volume (convex hull)       : 21.3709
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 6.0000
+13 - Number of apolar alpha sphere     :     7
+14 - Proportion of apolar alpha sphere : 0.2917
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6090    N  NE1 .  TRP   C .  251 ?   28.662  59.804  14.394 -6.56  0   C
+ATOM     6110    C   CD .  PRO   C .  253 ?   33.519  63.884  16.193  0.00  0   C
+ATOM     5561    C  CE1 .  TYR   C .  186 ?   31.366  62.541   8.374  0.00  0   C
+ATOM     6103    N  ND2 .  ASN   C .  252 ?   31.388  65.735  16.918  0.00  0   C
+ATOM     6088    C  CD1 .  TRP   C .  251 ?   28.689  60.127  15.728  0.00  0   C
+ATOM     6101    C   CG .  ASN   C .  252 ?   30.440  65.556  17.813  0.00  0   C
+ATOM     6100    C   CB .  ASN   C .  252 ?   30.243  64.137  18.392  0.00  0   C
+ATOM     6102    O  OD1 .  ASN   C .  252 ?   29.697  66.476  18.171  0.00  0   C
+ATOM     6097    C   CA .  ASN   C .  252 ?   31.350  63.118  17.975  0.00  0   C
+ATOM     6085    O    O .  TRP   C .  251 ?   31.838  60.725  16.610 -1.07  0   C
+ATOM     5850    O   OH .  TYR   C .  222 ?   29.907  57.157   9.562 -7.50  0   C
+ATOM     6093    C  CZ2 .  TRP   C .  251 ?   29.235  57.738  13.068  0.00  0   C
+ATOM     5564    O   OH .  TYR   C .  186 ?   29.113  62.297   7.563  0.00  0   C
+ATOM     5884    O  OE2 .  GLU   C .  226 ?   26.650  56.552  10.125 -2.28  0   C
+ATOM     5529    C   CB .  GLU   C .  182 ?   34.856  61.945  11.786  0.00  0   C
+ATOM     5525    N    N .  GLU   C .  182 ?   34.876  59.497  11.935  0.00  0   C
+ATOM     5522    C   CB .  PRO   C .  181 ?   33.183  57.514  13.410  0.00  0   C
+ATOM     5526    C   CA .  GLU   C .  182 ?   34.920  60.606  11.023  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket48_env_atm.cif b/tests/reference_output/123abc_out/pocket48_env_atm.cif
new file mode 100644
index 00000000..e5469a4a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket48_env_atm.cif
@@ -0,0 +1,53 @@
+data_pocket48_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5519    C   CA .  PRO   C .  181 ?   34.373  57.163  12.526  0.00  0   C
+ATOM     5520    C    C .  PRO   C .  181 ?   34.590  58.277  11.491  0.00  0   C
+ATOM     5521    O    O .  PRO   C .  181 ?   34.571  57.998  10.278  0.00  0   C
+ATOM     5522    C   CB .  PRO   C .  181 ?   33.183  57.514  13.410  0.00  0   C
+ATOM     5525    N    N .  GLU   C .  182 ?   34.876  59.497  11.935  0.00  0   C
+ATOM     5526    C   CA .  GLU   C .  182 ?   34.920  60.606  11.023  0.00  0   C
+ATOM     5529    C   CB .  GLU   C .  182 ?   34.856  61.945  11.786  0.00  0   C
+ATOM     5532    O  OE1 .  GLU   C .  182 ?   35.570  61.003  14.365  0.00  0   C
+ATOM     5552    C   CB .  ALA   C .  185 ?   32.614  58.824   7.353  0.00  0   C
+ATOM     5559    C  CD1 .  TYR   C .  186 ?   32.727  62.743   8.126  0.00  0   C
+ATOM     5561    C  CE1 .  TYR   C .  186 ?   31.366  62.541   8.374  0.00  0   C
+ATOM     5563    C   CZ .  TYR   C .  186 ?   30.462  62.498   7.317  0.00  0   C
+ATOM     5564    O   OH .  TYR   C .  186 ?   29.113  62.297   7.563  0.00  0   C
+ATOM     5847    C  CE1 .  TYR   C .  222 ?   31.812  55.701   9.755  0.00  0   C
+ATOM     5849    C   CZ .  TYR   C .  222 ?   30.448  55.879   9.551  0.00  0   C
+ATOM     5850    O   OH .  TYR   C .  222 ?   29.907  57.157   9.562 -7.50  0   C
+ATOM     5884    O  OE2 .  GLU   C .  226 ?   26.650  56.552  10.125 -2.28  0   C
+ATOM     6084    C    C .  TRP   C .  251 ?   31.278  60.671  17.720  0.00  0   C
+ATOM     6085    O    O .  TRP   C .  251 ?   31.838  60.725  16.610 -1.07  0   C
+ATOM     6088    C  CD1 .  TRP   C .  251 ?   28.689  60.127  15.728  0.00  0   C
+ATOM     6089    C  CD2 .  TRP   C .  251 ?   29.435  58.017  15.504  0.00  0   C
+ATOM     6090    N  NE1 .  TRP   C .  251 ?   28.662  59.804  14.394 -6.56  0   C
+ATOM     6091    C  CE2 .  TRP   C .  251 ?   29.097  58.506  14.232  0.00  0   C
+ATOM     6093    C  CZ2 .  TRP   C .  251 ?   29.235  57.738  13.068  0.00  0   C
+ATOM     6095    C  CH2 .  TRP   C .  251 ?   29.729  56.456  13.190  0.00  0   C
+ATOM     6096    N    N .  ASN   C .  252 ?   30.975  61.754  18.422 -2.19  0   C
+ATOM     6097    C   CA .  ASN   C .  252 ?   31.350  63.118  17.975  0.00  0   C
+ATOM     6100    C   CB .  ASN   C .  252 ?   30.243  64.137  18.392  0.00  0   C
+ATOM     6101    C   CG .  ASN   C .  252 ?   30.440  65.556  17.813  0.00  0   C
+ATOM     6102    O  OD1 .  ASN   C .  252 ?   29.697  66.476  18.171  0.00  0   C
+ATOM     6103    N  ND2 .  ASN   C .  252 ?   31.388  65.735  16.918  0.00  0   C
+ATOM     6109    C   CG .  PRO   C .  253 ?   34.616  64.790  15.740  0.00  0   C
+ATOM     6110    C   CD .  PRO   C .  253 ?   33.519  63.884  16.193  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket48_vert.pqr b/tests/reference_output/123abc_out/pocket48_vert.pqr
new file mode 100644
index 00000000..54d756bc
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket48_vert.pqr
@@ -0,0 +1,26 @@
+ATOM      1    O STP    48      30.337  63.862  12.752    0.00     4.69
+ATOM      2    O STP    48      27.964  64.423  13.996    0.00     4.69
+ATOM      3    C STP    48      26.689  64.274  15.456    0.00     4.61
+ATOM      4    C STP    48      28.971  63.741  14.927    0.00     3.71
+ATOM      5    C STP    48      29.471  63.478  15.030    0.00     3.51
+ATOM      6    O STP    48      30.417  63.260  14.525    0.00     3.58
+ATOM      7    O STP    48      30.202  63.244  14.477    0.00     3.68
+ATOM      8    O STP    48      30.307  63.272  14.171    0.00     3.84
+ATOM      9    O STP    48      30.268  63.265  14.230    0.00     3.82
+ATOM     10    O STP    48      29.431  60.573  10.770    0.00     3.65
+ATOM     11    O STP    48      29.373  60.714  10.888    0.00     3.69
+ATOM     12    O STP    48      27.552  60.367  10.641    0.00     3.95
+ATOM     13    O STP    48      27.769  60.216  10.511    0.00     3.85
+ATOM     14    C STP    48      30.728  63.410  12.722    0.00     4.48
+ATOM     15    O STP    48      31.171  62.681  13.177    0.00     4.01
+ATOM     16    O STP    48      31.795  60.728  13.095    0.00     3.51
+ATOM     17    O STP    48      31.792  60.770  13.082    0.00     3.53
+ATOM     18    O STP    48      31.451  60.405  12.266    0.00     3.56
+ATOM     19    C STP    48      31.180  60.698  11.692    0.00     3.80
+ATOM     20    C STP    48      31.209  60.881  11.788    0.00     3.80
+ATOM     21    C STP    48      31.267  60.168  11.189    0.00     3.68
+ATOM     22    O STP    48      31.373  59.994  11.238    0.00     3.61
+ATOM     23    O STP    48      31.333  60.578  11.947    0.00     3.70
+ATOM     24    O STP    48      31.403  60.708  12.108    0.00     3.68
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket49_atm.cif b/tests/reference_output/123abc_out/pocket49_atm.cif
new file mode 100644
index 00000000..8d97b9b3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket49_atm.cif
@@ -0,0 +1,61 @@
+data_pocket49_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    49:
+0  - Pocket Score                      : -0.1014
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    21
+3  - Mean alpha-sphere radius          : 4.1652
+4  - Mean alpha-sphere Solvent Acc.    : 0.6406
+5  - Mean B-factor of pocket residues  : 0.1672
+6  - Hydrophobicity Score              : 16.1000
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.1000
+9  - Pocket volume (Monte Carlo)       : 286.3038
+10  -Pocket volume (convex hull)       : 9.8613
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 9.0000
+13 - Number of apolar alpha sphere     :    10
+14 - Proportion of apolar alpha sphere : 0.4762
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5034    O   OH .  TYR   C .  115 ?   58.344  55.157  34.164  0.00  0   C
+ATOM     4672    N  ND2 .  ASN   C .   70 ?   57.355  58.362  28.976 -1.51  0   C
+ATOM     4662    C   CB .  PRO   C .   69 ?   60.450  61.969  29.102  0.00  0   C
+ATOM     5304    C  CD1 .  LEU   C .  149 ?   60.517  55.841  29.996  0.00  0   C
+ATOM     5054    C  CG2 .  THR   C .  118 ?   50.753  58.830  33.830  0.00  0   C
+ATOM     6221    O  OE2 .  GLU   C .  267 ?   52.076  62.217  36.301  0.00  0   C
+ATOM     4671    O  OD1 .  ASN   C .   70 ?   56.558  60.443  29.009 -2.95  0   C
+ATOM     5083    O   OG .  SER   C .  122 ?   53.863  62.829  29.598 -1.88  0   C
+ATOM     5062    O  OE1 .  GLN   C .  119 ?   57.260  55.570  30.506  0.00  0   C
+ATOM     5082    C   CB .  SER   C .  122 ?   52.804  61.909  29.576  0.00  0   C
+ATOM     5056    C   CA .  GLN   C .  119 ?   53.373  57.737  29.841  0.00  0   C
+ATOM     6190    C  CE1 .  HIS   C .  263 ?   50.909  62.392  32.500  0.00  0   C
+ATOM     5060    C   CG .  GLN   C .  119 ?   55.079  56.302  31.129  0.00  0   C
+ATOM     5031    C  CE1 .  TYR   C .  115 ?   56.013  55.650  34.641  0.00  0   C
+ATOM     6246    C  CE2 .  PHE   C .  270 ?   53.034  56.148  37.807  0.00  0   C
+ATOM     5029    C  CD1 .  TYR   C .  115 ?   54.651  55.066  34.834  0.00  0   C
+ATOM     6244    C  CD2 .  PHE   C .  270 ?   51.777  56.759  37.716  0.00  0   C
+ATOM     5055    N    N .  GLN   C .  119 ?   52.290  57.266  30.681  0.00  0   C
+ATOM     5051    O    O .  THR   C .  118 ?   51.101  59.170  30.426  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket49_env_atm.cif b/tests/reference_output/123abc_out/pocket49_env_atm.cif
new file mode 100644
index 00000000..ce3b99de
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket49_env_atm.cif
@@ -0,0 +1,49 @@
+data_pocket49_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4662    C   CB .  PRO   C .   69 ?   60.450  61.969  29.102  0.00  0   C
+ATOM     4663    C   CG .  PRO   C .   69 ?   59.635  63.220  29.351  0.00  0   C
+ATOM     4670    C   CG .  ASN   C .   70 ?   56.825  59.422  28.400  0.00  0   C
+ATOM     4671    O  OD1 .  ASN   C .   70 ?   56.558  60.443  29.009 -2.95  0   C
+ATOM     4672    N  ND2 .  ASN   C .   70 ?   57.355  58.362  28.976 -1.51  0   C
+ATOM     5029    C  CD1 .  TYR   C .  115 ?   54.651  55.066  34.834  0.00  0   C
+ATOM     5031    C  CE1 .  TYR   C .  115 ?   56.013  55.650  34.641  0.00  0   C
+ATOM     5033    C   CZ .  TYR   C .  115 ?   57.064  54.762  34.383  0.00  0   C
+ATOM     5034    O   OH .  TYR   C .  115 ?   58.344  55.157  34.164  0.00  0   C
+ATOM     5050    C    C .  THR   C .  118 ?   51.225  58.013  30.904  0.00  0   C
+ATOM     5051    O    O .  THR   C .  118 ?   51.101  59.170  30.426  0.00  0   C
+ATOM     5052    C   CB .  THR   C .  118 ?   50.506  57.385  33.296  0.00  0   C
+ATOM     5054    C  CG2 .  THR   C .  118 ?   50.753  58.830  33.830  0.00  0   C
+ATOM     5055    N    N .  GLN   C .  119 ?   52.290  57.266  30.681  0.00  0   C
+ATOM     5056    C   CA .  GLN   C .  119 ?   53.373  57.737  29.841  0.00  0   C
+ATOM     5059    C   CB .  GLN   C .  119 ?   54.455  56.675  29.773  0.00  0   C
+ATOM     5060    C   CG .  GLN   C .  119 ?   55.079  56.302  31.129  0.00  0   C
+ATOM     5061    C   CD .  GLN   C .  119 ?   56.136  55.254  30.930  0.00  0   C
+ATOM     5062    O  OE1 .  GLN   C .  119 ?   57.260  55.570  30.506  0.00  0   C
+ATOM     5082    C   CB .  SER   C .  122 ?   52.804  61.909  29.576  0.00  0   C
+ATOM     5083    O   OG .  SER   C .  122 ?   53.863  62.829  29.598 -1.88  0   C
+ATOM     5304    C  CD1 .  LEU   C .  149 ?   60.517  55.841  29.996  0.00  0   C
+ATOM     6188    N  ND1 .  HIS   C .  263 ?   49.866  62.125  31.734  0.00  0   C
+ATOM     6190    C  CE1 .  HIS   C .  263 ?   50.909  62.392  32.500  0.00  0   C
+ATOM     6191    N  NE2 .  HIS   C .  263 ?   50.876  63.676  32.798 -4.37  0   C
+ATOM     6219    C   CD .  GLU   C .  267 ?   51.002  62.902  36.116  0.00  0   C
+ATOM     6221    O  OE2 .  GLU   C .  267 ?   52.076  62.217  36.301  0.00  0   C
+ATOM     6244    C  CD2 .  PHE   C .  270 ?   51.777  56.759  37.716  0.00  0   C
+ATOM     6246    C  CE2 .  PHE   C .  270 ?   53.034  56.148  37.807  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket49_vert.pqr b/tests/reference_output/123abc_out/pocket49_vert.pqr
new file mode 100644
index 00000000..406807ce
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket49_vert.pqr
@@ -0,0 +1,23 @@
+ATOM      1    O STP    49      59.668  59.376  32.840    0.00     4.62
+ATOM      2    O STP    49      55.000  60.412  33.298    0.00     4.56
+ATOM      3    O STP    49      58.994  58.319  32.315    0.00     3.72
+ATOM      4    O STP    49      54.974  60.392  33.260    0.00     4.54
+ATOM      5    C STP    49      54.920  60.292  33.162    0.00     4.47
+ATOM      6    O STP    49      54.886  60.494  33.275    0.00     4.47
+ATOM      7    O STP    49      54.917  60.458  33.280    0.00     4.50
+ATOM      8    C STP    49      54.882  60.475  33.276    0.00     4.48
+ATOM      9    O STP    49      55.086  60.325  33.372    0.00     4.61
+ATOM     10    C STP    49      54.936  60.278  33.176    0.00     4.47
+ATOM     11    O STP    49      57.620  58.607  32.755    0.00     3.80
+ATOM     12    C STP    49      55.146  60.030  33.744    0.00     4.55
+ATOM     13    O STP    49      57.873  59.684  33.372    0.00     4.62
+ATOM     14    O STP    49      57.192  59.428  33.088    0.00     4.25
+ATOM     15    O STP    49      57.576  58.769  32.864    0.00     3.92
+ATOM     16    C STP    49      54.030  58.592  35.336    0.00     3.61
+ATOM     17    C STP    49      53.819  59.065  35.777    0.00     3.64
+ATOM     18    C STP    49      54.295  59.074  35.510    0.00     3.93
+ATOM     19    C STP    49      54.193  59.218  32.978    0.00     3.56
+ATOM     20    C STP    49      53.681  60.251  32.535    0.00     3.50
+ATOM     21    C STP    49      53.905  60.114  32.544    0.00     3.64
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket4_atm.cif b/tests/reference_output/123abc_out/pocket4_atm.cif
new file mode 100644
index 00000000..af4c8b38
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket4_atm.cif
@@ -0,0 +1,111 @@
+data_pocket4_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     4:
+0  - Pocket Score                      : 0.5384
+1  - Drug Score                        : 0.9399
+2  - Number of alpha spheres           :   115
+3  - Mean alpha-sphere radius          : 3.9008
+4  - Mean alpha-sphere Solvent Acc.    : 0.4889
+5  - Mean B-factor of pocket residues  : 0.1601
+6  - Hydrophobicity Score              : 32.4074
+7  - Polarity Score                    :    13
+8  - Amino Acid based volume Score     : 4.1481
+9  - Pocket volume (Monte Carlo)       : 978.3812
+10  -Pocket volume (convex hull)       : 388.6069
+11 - Charge Score                      :    -4
+12 - Local hydrophobic density Score   : 51.3067
+13 - Number of apolar alpha sphere     :    75
+14 - Proportion of apolar alpha sphere : 0.6522
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3247    C   CB .  PHE   B .  155 ?   21.327  58.002  41.139  0.00  0   B
+ATOM     2264    C  CG2 .  VAL   B .   29 ?   22.917  63.990  38.678  0.00  0   B
+ATOM     3246    O    O .  PHE   B .  155 ?   20.558  58.316  38.318 -3.21  0   B
+ATOM     3250    C  CD2 .  PHE   B .  155 ?   20.792  59.659  42.947  0.00  0   B
+ATOM     2707    C  CG2 .  THR   B .   88 ?   16.546  66.243  44.344  0.00  0   B
+ATOM     2387    C   CD .  LYS   B .   44 ?   18.528  63.736  37.195  0.00  0   B
+ATOM     2385    C   CB .  LYS   B .   44 ?   19.282  65.937  37.904  0.00  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     2516    S   SD .  MET   B .   63 ?   13.035  63.861  41.900  0.00  0   B
+ATOM     2263    C  CG1 .  VAL   B .   29 ?   23.119  65.537  40.473  0.00  0   B
+ATOM     2691    C  CG2 .  ILE   B .   86 ?   14.650  66.918  40.167  0.00  0   B
+ATOM     2706    O  OG1 .  THR   B .   88 ?   18.707  66.620  45.445  0.00  0   B
+ATOM     2373    C   CB .  ALA   B .   42 ?   22.222  67.512  44.351  0.00  0   B
+ATOM     2372    O    O .  ALA   B .   42 ?   20.132  69.347  42.849  0.00  0   B
+ATOM     2237    C   CB .  TYR   B .   26 ?   25.215  60.955  39.865  0.00  0   B
+ATOM     2238    C   CG .  TYR   B .   26 ?   25.664  60.594  41.236  0.00  0   B
+ATOM     2381    N    N .  LYS   B .   44 ?   20.271  67.959  38.825  0.00  0   B
+ATOM     3244    C   CA .  PHE   B .  155 ?   19.890  58.074  40.595  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2587    C  CG1 .  VAL   B .   72 ?   15.898  62.083  46.401  0.00  0   B
+ATOM     3252    C  CE2 .  PHE   B .  155 ?   20.900  60.083  44.236  0.00  0   B
+ATOM     2588    C  CG2 .  VAL   B .   72 ?   17.492  63.676  47.427  0.00  0   B
+ATOM     3234    C   CB .  ALA   B .  153 ?   18.132  59.089  46.069  0.00  0   B
+ATOM     3159    C  CD1 .  LEU   B .  143 ?   21.090  61.822  48.147  0.00  0   B
+ATOM     2711    O    O .  GLU   B .   89 ?   20.201  67.317  47.580  0.00  0   B
+ATOM     2688    O    O .  ILE   B .   86 ?   17.692  68.841  39.888  0.00  0   B
+ATOM     2242    C  CE2 .  TYR   B .   26 ?   25.430  59.279  43.261  0.00  0   B
+ATOM     2243    C   CZ .  TYR   B .   26 ?   26.444  59.997  43.875  0.00  0   B
+ATOM     3253    C   CZ .  PHE   B .  155 ?   21.682  59.344  45.142  0.00  0   B
+ATOM     3235    N    N .  ASP   B .  154 ?   16.818  57.772  43.787  0.00  0   B
+ATOM     2750    C  CD2 .  TYR   B .   93 ?   29.699  62.458  56.235  0.00  0   B
+ATOM     2797    C  CD1 .  TYR   B .   99 ?   29.075  58.066  55.512  0.00  0   B
+ATOM     2746    O    O .  TYR   B .   93 ?   28.599  60.480  52.266 -3.35  0   B
+ATOM     2829    O  OE1 .  GLU   B .  102 ?   34.302  57.534  51.775  0.00  0   B
+ATOM     2792    C   CA .  TYR   B .   99 ?   29.822  55.733  53.360  0.00  0   B
+ATOM     2825    O    O .  GLU   B .  102 ?   35.223  55.787  56.333 -0.54  0   B
+ATOM     2826    C   CB .  GLU   B .  102 ?   34.503  55.603  53.491  0.00  0   B
+ATOM     2824    C    C .  GLU   B .  102 ?   34.437  54.977  55.882  0.00  0   B
+ATOM     2832    C   CA .  CYS   B .  103 ?   33.088  55.081  57.860  0.00  0   B
+ATOM     2831    N    N .  CYS   B .  103 ?   33.393  54.555  56.565  0.00  0   B
+ATOM     2212    N    N .  GLY   B .   22 ?   30.324  63.653  42.683 -5.89  0   B
+ATOM     2208    C   CB .  LEU   B .   21 ?   27.777  65.366  42.511  0.00  0   B
+ATOM     2241    C  CE1 .  TYR   B .   26 ?   27.096  61.045  43.171  0.00  0   B
+ATOM     2211    C  CD2 .  LEU   B .   21 ?   28.018  67.175  44.220  0.00  0   B
+ATOM     2244    O   OH .  TYR   B .   26 ?   26.823  59.711  45.218 -2.14  0   B
+ATOM     2213    C   CA .  GLY   B .   22 ?   30.809  62.280  42.760  0.00  0   B
+ATOM     2239    C  CD1 .  TYR   B .   26 ?   26.701  61.329  41.870  0.00  0   B
+ATOM     2240    C  CD2 .  TYR   B .   26 ?   25.035  59.577  41.953  0.00  0   B
+ATOM     2756    C   CA .  GLY   B .   94 ?   27.234  61.247  49.837  0.00  0   B
+ATOM     2725    C  CE1 .  PHE   B .   90 ?   26.754  67.714  47.272  0.00  0   B
+ATOM     2727    C   CZ .  PHE   B .   90 ?   27.534  67.567  48.425  0.00  0   B
+ATOM     2231    O  OE1 .  GLN   B .   25 ?   30.209  59.236  43.367 -1.48  0   B
+ATOM     2210    C  CD1 .  LEU   B .   21 ?   25.721  66.211  43.675  0.00  0   B
+ATOM     2723    C  CD1 .  PHE   B .   90 ?   25.422  68.241  47.382  0.00  0   B
+ATOM     2728    N    N .  MET   B .   91 ?   23.092  66.028  50.284  0.00  0   B
+ATOM     2718    C   CA .  PHE   B .   90 ?   22.486  68.006  48.962  0.00  0   B
+ATOM     2799    C  CE1 .  TYR   B .   99 ?   29.022  58.408  56.848  0.00  0   B
+ATOM     2752    C  CE2 .  TYR   B .   93 ?   30.166  63.254  57.309  0.00  0   B
+ATOM     2731    O    O .  MET   B .   91 ?   25.598  64.570  50.902  0.00  0   B
+ATOM     2765    O  OD1 .  ASN   B .   95 ?   28.158  57.076  46.868 -2.14  0   B
+ATOM     2759    N    N .  ASN   B .   95 ?   26.743  58.973  49.025 -1.09  0   B
+ATOM     2790    O  OD2 .  ASP   B .   98 ?   30.977  56.310  46.763 -0.54  0   B
+ATOM     2755    N    N .  GLY   B .   94 ?   27.250  61.948  51.137  0.00  0   B
+ATOM     2739    O    O .  THR   B .   92 ?   28.656  64.809  52.499  0.00  0   B
+ATOM     3160    C  CD2 .  LEU   B .  143 ?   23.325  60.556  48.021  0.00  0   B
+ATOM     2787    C   CB .  ASP   B .   98 ?   31.035  55.730  49.067  0.00  0   B
+ATOM     2791    N    N .  TYR   B .   99 ?   29.822  55.330  52.001  0.00  0   B
+ATOM     2830    O  OE2 .  GLU   B .  102 ?   35.139  56.584  50.050 -3.35  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket4_env_atm.cif b/tests/reference_output/123abc_out/pocket4_env_atm.cif
new file mode 100644
index 00000000..0434713d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket4_env_atm.cif
@@ -0,0 +1,152 @@
+data_pocket4_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2205    C   CA .  LEU   B .   21 ?   29.130  65.541  41.796  0.00  0   B
+ATOM     2206    C    C .  LEU   B .   21 ?   29.717  64.159  41.605  0.00  0   B
+ATOM     2208    C   CB .  LEU   B .   21 ?   27.777  65.366  42.511  0.00  0   B
+ATOM     2209    C   CG .  LEU   B .   21 ?   27.113  66.564  43.143  0.00  0   B
+ATOM     2210    C  CD1 .  LEU   B .   21 ?   25.721  66.211  43.675  0.00  0   B
+ATOM     2211    C  CD2 .  LEU   B .   21 ?   28.018  67.175  44.220  0.00  0   B
+ATOM     2212    N    N .  GLY   B .   22 ?   30.324  63.653  42.683 -5.89  0   B
+ATOM     2213    C   CA .  GLY   B .   22 ?   30.809  62.280  42.760  0.00  0   B
+ATOM     2230    C   CD .  GLN   B .   25 ?   29.674  58.204  42.986  0.00  0   B
+ATOM     2231    O  OE1 .  GLN   B .   25 ?   30.209  59.236  43.367 -1.48  0   B
+ATOM     2232    N  NE2 .  GLN   B .   25 ?   29.244  57.286  43.822 -1.93  0   B
+ATOM     2236    O    O .  TYR   B .   26 ?   24.234  61.199  37.306 -3.21  0   B
+ATOM     2237    C   CB .  TYR   B .   26 ?   25.215  60.955  39.865  0.00  0   B
+ATOM     2238    C   CG .  TYR   B .   26 ?   25.664  60.594  41.236  0.00  0   B
+ATOM     2239    C  CD1 .  TYR   B .   26 ?   26.701  61.329  41.870  0.00  0   B
+ATOM     2240    C  CD2 .  TYR   B .   26 ?   25.035  59.577  41.953  0.00  0   B
+ATOM     2241    C  CE1 .  TYR   B .   26 ?   27.096  61.045  43.171  0.00  0   B
+ATOM     2242    C  CE2 .  TYR   B .   26 ?   25.430  59.279  43.261  0.00  0   B
+ATOM     2243    C   CZ .  TYR   B .   26 ?   26.444  59.997  43.875  0.00  0   B
+ATOM     2244    O   OH .  TYR   B .   26 ?   26.823  59.711  45.218 -2.14  0   B
+ATOM     2262    C   CB .  VAL   B .   29 ?   23.836  64.889  39.303  0.00  0   B
+ATOM     2263    C  CG1 .  VAL   B .   29 ?   23.119  65.537  40.473  0.00  0   B
+ATOM     2264    C  CG2 .  VAL   B .   29 ?   22.917  63.990  38.678  0.00  0   B
+ATOM     2370    C   CA .  ALA   B .   42 ?   22.219  68.960  43.902  0.00  0   B
+ATOM     2371    C    C .  ALA   B .   42 ?   21.300  69.220  42.688  0.00  0   B
+ATOM     2372    O    O .  ALA   B .   42 ?   20.132  69.347  42.849  0.00  0   B
+ATOM     2373    C   CB .  ALA   B .   42 ?   22.222  67.512  44.351  0.00  0   B
+ATOM     2374    N    N .  VAL   B .   43 ?   21.867  69.358  41.486  0.00  0   B
+ATOM     2375    C   CA .  VAL   B .   43 ?   21.091  69.696  40.287  0.00  0   B
+ATOM     2376    C    C .  VAL   B .   43 ?   21.319  68.703  39.155  0.00  0   B
+ATOM     2381    N    N .  LYS   B .   44 ?   20.271  67.959  38.825  0.00  0   B
+ATOM     2382    C   CA .  LYS   B .   44 ?   20.254  67.065  37.672  0.00  0   B
+ATOM     2385    C   CB .  LYS   B .   44 ?   19.282  65.937  37.904  0.00  0   B
+ATOM     2386    C   CG .  LYS   B .   44 ?   19.222  64.977  36.770  0.00  0   B
+ATOM     2387    C   CD .  LYS   B .   44 ?   18.528  63.736  37.195  0.00  0   B
+ATOM     2388    C   CE .  LYS   B .   44 ?   18.651  62.752  36.130  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     2516    S   SD .  MET   B .   63 ?   13.035  63.861  41.900  0.00  0   B
+ATOM     2517    C   CE .  MET   B .   63 ?   12.925  63.606  40.197  0.00  0   B
+ATOM     2586    C   CB .  VAL   B .   72 ?   16.623  62.462  47.700  0.00  0   B
+ATOM     2587    C  CG1 .  VAL   B .   72 ?   15.898  62.083  46.401  0.00  0   B
+ATOM     2588    C  CG2 .  VAL   B .   72 ?   17.492  63.676  47.427  0.00  0   B
+ATOM     2687    C    C .  ILE   B .   86 ?   16.549  69.239  39.965  0.00  0   B
+ATOM     2688    O    O .  ILE   B .   86 ?   17.692  68.841  39.888  0.00  0   B
+ATOM     2689    C   CB .  ILE   B .   86 ?   15.217  67.447  38.814  0.00  0   B
+ATOM     2691    C  CG2 .  ILE   B .   86 ?   14.650  66.918  40.167  0.00  0   B
+ATOM     2701    N    N .  THR   B .   88 ?   17.458  69.107  44.109  0.00  0   B
+ATOM     2705    C   CB .  THR   B .   88 ?   17.318  66.968  45.461  0.00  0   B
+ATOM     2706    O  OG1 .  THR   B .   88 ?   18.707  66.620  45.445  0.00  0   B
+ATOM     2707    C  CG2 .  THR   B .   88 ?   16.546  66.243  44.344  0.00  0   B
+ATOM     2710    C    C .  GLU   B .   89 ?   20.159  68.179  48.429  0.00  0   B
+ATOM     2711    O    O .  GLU   B .   89 ?   20.201  67.317  47.580  0.00  0   B
+ATOM     2717    N    N .  PHE   B .   90 ?   21.224  68.597  49.076  0.00  0   B
+ATOM     2718    C   CA .  PHE   B .   90 ?   22.486  68.006  48.962  0.00  0   B
+ATOM     2719    C    C .  PHE   B .   90 ?   22.711  67.313  50.318  0.00  0   B
+ATOM     2721    C   CB .  PHE   B .   90 ?   23.528  69.096  48.738  0.00  0   B
+ATOM     2722    C   CG .  PHE   B .   90 ?   24.909  68.577  48.615  0.00  0   B
+ATOM     2723    C  CD1 .  PHE   B .   90 ?   25.422  68.241  47.382  0.00  0   B
+ATOM     2724    C  CD2 .  PHE   B .   90 ?   25.712  68.426  49.751  0.00  0   B
+ATOM     2725    C  CE1 .  PHE   B .   90 ?   26.754  67.714  47.272  0.00  0   B
+ATOM     2726    C  CE2 .  PHE   B .   90 ?   27.029  67.952  49.661  0.00  0   B
+ATOM     2727    C   CZ .  PHE   B .   90 ?   27.534  67.567  48.425  0.00  0   B
+ATOM     2728    N    N .  MET   B .   91 ?   23.092  66.028  50.284  0.00  0   B
+ATOM     2729    C   CA .  MET   B .   91 ?   23.393  65.212  51.489  0.00  0   B
+ATOM     2730    C    C .  MET   B .   91 ?   24.873  65.174  51.701  0.00  0   B
+ATOM     2731    O    O .  MET   B .   91 ?   25.598  64.570  50.902  0.00  0   B
+ATOM     2732    C   CB .  MET   B .   91 ?   22.858  63.793  51.317  0.00  0   B
+ATOM     2733    C   CG .  MET   B .   91 ?   21.354  63.791  51.014  0.00  0   B
+ATOM     2738    C    C .  THR   B .   92 ?   27.577  64.757  53.013  0.00  0   B
+ATOM     2739    O    O .  THR   B .   92 ?   28.656  64.809  52.499  0.00  0   B
+ATOM     2744    C   CA .  TYR   B .   93 ?   27.980  62.436  53.444  0.00  0   B
+ATOM     2745    C    C .  TYR   B .   93 ?   27.954  61.536  52.216  0.00  0   B
+ATOM     2746    O    O .  TYR   B .   93 ?   28.599  60.480  52.266 -3.35  0   B
+ATOM     2747    C   CB .  TYR   B .   93 ?   27.862  61.633  54.754  0.00  0   B
+ATOM     2748    C   CG .  TYR   B .   93 ?   28.347  62.433  55.906  0.00  0   B
+ATOM     2750    C  CD2 .  TYR   B .   93 ?   29.699  62.458  56.235  0.00  0   B
+ATOM     2752    C  CE2 .  TYR   B .   93 ?   30.166  63.254  57.309  0.00  0   B
+ATOM     2755    N    N .  GLY   B .   94 ?   27.250  61.948  51.137  0.00  0   B
+ATOM     2756    C   CA .  GLY   B .   94 ?   27.234  61.247  49.837  0.00  0   B
+ATOM     2757    C    C .  GLY   B .   94 ?   26.450  59.948  49.898  0.00  0   B
+ATOM     2759    N    N .  ASN   B .   95 ?   26.743  58.973  49.025 -1.09  0   B
+ATOM     2762    O    O .  ASN   B .   95 ?   27.390  56.680  50.422  0.00  0   B
+ATOM     2764    C   CG .  ASN   B .   95 ?   27.203  56.454  47.356  0.00  0   B
+ATOM     2765    O  OD1 .  ASN   B .   95 ?   28.158  57.076  46.868 -2.14  0   B
+ATOM     2784    C   CA .  ASP   B .   98 ?   30.789  54.462  49.954  0.00  0   B
+ATOM     2785    C    C .  ASP   B .   98 ?   30.915  54.842  51.428  0.00  0   B
+ATOM     2786    O    O .  ASP   B .   98 ?   31.953  54.736  52.010  0.00  0   B
+ATOM     2787    C   CB .  ASP   B .   98 ?   31.035  55.730  49.067  0.00  0   B
+ATOM     2788    C   CG .  ASP   B .   98 ?   31.168  55.392  47.561  0.00  0   B
+ATOM     2790    O  OD2 .  ASP   B .   98 ?   30.977  56.310  46.763 -0.54  0   B
+ATOM     2791    N    N .  TYR   B .   99 ?   29.822  55.330  52.001  0.00  0   B
+ATOM     2792    C   CA .  TYR   B .   99 ?   29.822  55.733  53.360  0.00  0   B
+ATOM     2793    C    C .  TYR   B .   99 ?   30.041  54.555  54.327  0.00  0   B
+ATOM     2794    O    O .  TYR   B .   99 ?   30.897  54.601  55.222  0.00  0   B
+ATOM     2795    C   CB .  TYR   B .   99 ?   28.551  56.504  53.639  0.00  0   B
+ATOM     2796    C   CG .  TYR   B .   99 ?   28.460  56.897  55.063  0.00  0   B
+ATOM     2797    C  CD1 .  TYR   B .   99 ?   29.075  58.066  55.512  0.00  0   B
+ATOM     2799    C  CE1 .  TYR   B .   99 ?   29.022  58.408  56.848  0.00  0   B
+ATOM     2801    C   CZ .  TYR   B .   99 ?   28.332  57.583  57.750  0.00  0   B
+ATOM     2823    C   CA .  GLU   B .  102 ?   34.645  54.443  54.480  0.00  0   B
+ATOM     2824    C    C .  GLU   B .  102 ?   34.437  54.977  55.882  0.00  0   B
+ATOM     2825    O    O .  GLU   B .  102 ?   35.223  55.787  56.333 -0.54  0   B
+ATOM     2826    C   CB .  GLU   B .  102 ?   34.503  55.603  53.491  0.00  0   B
+ATOM     2828    C   CD .  GLU   B .  102 ?   34.812  56.554  51.238  0.00  0   B
+ATOM     2829    O  OE1 .  GLU   B .  102 ?   34.302  57.534  51.775  0.00  0   B
+ATOM     2830    O  OE2 .  GLU   B .  102 ?   35.139  56.584  50.050 -3.35  0   B
+ATOM     2831    N    N .  CYS   B .  103 ?   33.393  54.555  56.565  0.00  0   B
+ATOM     2832    C   CA .  CYS   B .  103 ?   33.088  55.081  57.860  0.00  0   B
+ATOM     2833    C    C .  CYS   B .  103 ?   34.047  54.644  59.003  0.00  0   B
+ATOM     2835    C   CB .  CYS   B .  103 ?   31.652  54.686  58.227  0.00  0   B
+ATOM     2837    N    N .  ASN   B .  104 ?   33.994  55.404  60.098 -1.09  0   B
+ATOM     3158    C   CG .  LEU   B .  143 ?   21.874  60.549  48.556  0.00  0   B
+ATOM     3159    C  CD1 .  LEU   B .  143 ?   21.090  61.822  48.147  0.00  0   B
+ATOM     3160    C  CD2 .  LEU   B .  143 ?   23.325  60.556  48.021  0.00  0   B
+ATOM     3231    C   CA .  ALA   B .  153 ?   16.870  58.262  46.164  0.00  0   B
+ATOM     3232    C    C .  ALA   B .  153 ?   16.808  57.271  45.022  0.00  0   B
+ATOM     3234    C   CB .  ALA   B .  153 ?   18.132  59.089  46.069  0.00  0   B
+ATOM     3235    N    N .  ASP   B .  154 ?   16.818  57.772  43.787  0.00  0   B
+ATOM     3236    C   CA .  ASP   B .  154 ?   16.888  56.922  42.584  0.00  0   B
+ATOM     3237    C    C .  ASP   B .  154 ?   17.708  57.721  41.604  0.00  0   B
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     3243    N    N .  PHE   B .  155 ?   18.964  57.294  41.435  0.00  0   B
+ATOM     3244    C   CA .  PHE   B .  155 ?   19.890  58.074  40.595  0.00  0   B
+ATOM     3245    C    C .  PHE   B .  155 ?   19.859  57.712  39.087  0.00  0   B
+ATOM     3246    O    O .  PHE   B .  155 ?   20.558  58.316  38.318 -3.21  0   B
+ATOM     3247    C   CB .  PHE   B .  155 ?   21.327  58.002  41.139  0.00  0   B
+ATOM     3248    C   CG .  PHE   B .  155 ?   21.461  58.477  42.526  0.00  0   B
+ATOM     3250    C  CD2 .  PHE   B .  155 ?   20.792  59.659  42.947  0.00  0   B
+ATOM     3251    C  CE1 .  PHE   B .  155 ?   22.342  58.187  44.749  0.00  0   B
+ATOM     3252    C  CE2 .  PHE   B .  155 ?   20.900  60.083  44.236  0.00  0   B
+ATOM     3253    C   CZ .  PHE   B .  155 ?   21.682  59.344  45.142  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket4_vert.pqr b/tests/reference_output/123abc_out/pocket4_vert.pqr
new file mode 100644
index 00000000..2028ac7f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket4_vert.pqr
@@ -0,0 +1,117 @@
+ATOM      1    C STP     4      21.371  61.213  39.952    0.00     3.42
+ATOM      2    C STP     4      18.893  63.516  41.662    0.00     4.49
+ATOM      3    O STP     4      16.957  62.631  42.369    0.00     4.14
+ATOM      4    O STP     4      18.349  62.876  41.422    0.00     4.32
+ATOM      5    O STP     4      18.122  62.992  41.787    0.00     4.43
+ATOM      6    C STP     4      18.293  63.136  41.629    0.00     4.48
+ATOM      7    C STP     4      19.240  63.711  41.801    0.00     4.49
+ATOM      8    C STP     4      19.519  63.406  41.338    0.00     4.27
+ATOM      9    C STP     4      19.648  63.303  41.214    0.00     4.19
+ATOM     10    C STP     4      19.678  63.427  41.103    0.00     4.09
+ATOM     11    C STP     4      17.468  64.210  41.024    0.00     4.00
+ATOM     12    C STP     4      17.430  64.156  41.032    0.00     4.01
+ATOM     13    C STP     4      16.752  64.013  41.317    0.00     3.77
+ATOM     14    O STP     4      19.925  65.810  42.141    0.00     3.61
+ATOM     15    C STP     4      19.406  65.277  41.797    0.00     3.95
+ATOM     16    C STP     4      19.472  63.779  42.181    0.00     4.39
+ATOM     17    C STP     4      22.623  62.335  41.713    0.00     3.47
+ATOM     18    C STP     4      22.718  62.359  41.859    0.00     3.49
+ATOM     19    O STP     4      19.550  65.709  41.830    0.00     3.82
+ATOM     20    O STP     4      19.450  65.554  41.775    0.00     3.89
+ATOM     21    O STP     4      19.318  65.795  41.792    0.00     3.79
+ATOM     22    O STP     4      19.366  65.600  41.764    0.00     3.88
+ATOM     23    C STP     4      19.279  61.733  40.247    0.00     3.73
+ATOM     24    C STP     4      20.456  61.598  39.886    0.00     3.64
+ATOM     25    C STP     4      20.184  61.740  39.895    0.00     3.74
+ATOM     26    C STP     4      20.209  61.704  39.825    0.00     3.72
+ATOM     27    O STP     4      19.335  61.315  39.527    0.00     3.46
+ATOM     28    O STP     4      19.093  61.345  39.673    0.00     3.49
+ATOM     29    C STP     4      17.763  62.578  42.652    0.00     4.22
+ATOM     30    C STP     4      16.932  62.600  42.435    0.00     4.13
+ATOM     31    C STP     4      19.345  63.634  42.479    0.00     4.26
+ATOM     32    C STP     4      18.717  63.166  43.871    0.00     3.80
+ATOM     33    C STP     4      19.720  63.774  42.402    0.00     4.29
+ATOM     34    C STP     4      20.748  63.958  43.274    0.00     4.00
+ATOM     35    C STP     4      17.991  62.670  42.910    0.00     4.11
+ATOM     36    C STP     4      18.531  63.035  43.820    0.00     3.81
+ATOM     37    C STP     4      22.915  62.564  42.532    0.00     3.62
+ATOM     38    C STP     4      17.695  61.362  43.365    0.00     3.56
+ATOM     39    C STP     4      17.687  61.447  43.338    0.00     3.60
+ATOM     40    C STP     4      17.681  61.401  43.365    0.00     3.59
+ATOM     41    C STP     4      20.167  63.419  45.135    0.00     3.53
+ATOM     42    O STP     4      21.438  64.498  45.931    0.00     3.49
+ATOM     43    C STP     4      21.283  63.838  44.895    0.00     3.83
+ATOM     44    O STP     4      19.129  65.980  41.722    0.00     3.69
+ATOM     45    O STP     4      19.033  65.833  41.612    0.00     3.72
+ATOM     46    C STP     4      17.774  65.498  41.093    0.00     3.55
+ATOM     47    C STP     4      23.728  62.002  44.452    0.00     3.42
+ATOM     48    O STP     4      17.337  61.136  43.446    0.00     3.42
+ATOM     49    O STP     4      32.221  60.159  54.052    0.00     4.05
+ATOM     50    O STP     4      31.409  58.743  53.118    0.00     3.41
+ATOM     51    O STP     4      33.251  59.766  55.550    0.00     4.51
+ATOM     52    O STP     4      32.903  58.706  55.214    0.00     3.89
+ATOM     53    C STP     4      32.483  57.802  55.852    0.00     3.43
+ATOM     54    C STP     4      32.612  57.964  55.335    0.00     3.54
+ATOM     55    C STP     4      32.455  57.751  55.836    0.00     3.41
+ATOM     56    C STP     4      28.194  63.593  46.158    0.00     4.08
+ATOM     57    O STP     4      28.972  62.581  45.899    0.00     3.65
+ATOM     58    C STP     4      23.696  62.624  43.807    0.00     3.80
+ATOM     59    C STP     4      23.695  62.609  43.796    0.00     3.79
+ATOM     60    C STP     4      23.005  62.261  42.624    0.00     3.43
+ATOM     61    C STP     4      23.663  62.636  43.733    0.00     3.80
+ATOM     62    C STP     4      23.695  62.609  43.796    0.00     3.79
+ATOM     63    C STP     4      28.132  63.827  46.694    0.00     4.16
+ATOM     64    C STP     4      28.945  63.810  46.789    0.00     4.33
+ATOM     65    C STP     4      27.890  63.595  46.415    0.00     4.20
+ATOM     66    O STP     4      28.306  63.501  46.409    0.00     4.24
+ATOM     67    C STP     4      28.276  63.538  46.409    0.00     4.25
+ATOM     68    O STP     4      29.292  62.733  46.577    0.00     4.13
+ATOM     69    O STP     4      30.225  61.575  46.879    0.00     4.22
+ATOM     70    C STP     4      27.611  63.683  46.145    0.00     4.01
+ATOM     71    C STP     4      27.566  63.645  46.404    0.00     4.18
+ATOM     72    C STP     4      27.559  63.649  46.426    0.00     4.18
+ATOM     73    C STP     4      27.530  63.693  46.468    0.00     4.17
+ATOM     74    C STP     4      25.039  63.044  45.676    0.00     3.81
+ATOM     75    C STP     4      23.722  62.842  44.154    0.00     3.95
+ATOM     76    C STP     4      23.670  62.856  43.865    0.00     3.94
+ATOM     77    C STP     4      22.919  63.546  44.945    0.00     4.07
+ATOM     78    C STP     4      22.739  63.594  43.920    0.00     3.98
+ATOM     79    C STP     4      23.457  62.987  43.465    0.00     3.95
+ATOM     80    C STP     4      23.625  63.051  43.314    0.00     3.81
+ATOM     81    C STP     4      23.541  62.932  43.589    0.00     3.94
+ATOM     82    C STP     4      23.462  65.369  46.849    0.00     3.52
+ATOM     83    C STP     4      24.633  64.363  47.021    0.00     3.97
+ATOM     84    O STP     4      22.908  65.231  46.896    0.00     3.49
+ATOM     85    O STP     4      22.805  64.810  46.805    0.00     3.70
+ATOM     86    C STP     4      23.606  64.524  46.617    0.00     4.00
+ATOM     87    C STP     4      23.740  64.854  46.680    0.00     3.85
+ATOM     88    C STP     4      32.622  58.338  56.296    0.00     3.64
+ATOM     89    C STP     4      33.174  59.709  55.967    0.00     4.44
+ATOM     90    C STP     4      33.380  59.901  57.463    0.00     4.65
+ATOM     91    C STP     4      26.934  64.072  47.535    0.00     3.66
+ATOM     92    C STP     4      25.878  63.749  46.920    0.00     4.08
+ATOM     93    O STP     4      24.657  64.325  47.029    0.00     3.99
+ATOM     94    O STP     4      24.755  64.613  47.310    0.00     3.69
+ATOM     95    O STP     4      29.593  60.286  47.364    0.00     3.55
+ATOM     96    O STP     4      30.451  59.723  48.421    0.00     3.83
+ATOM     97    O STP     4      30.266  60.537  47.220    0.00     4.07
+ATOM     98    O STP     4      30.621  60.488  47.398    0.00     4.24
+ATOM     99    O STP     4      28.778  64.312  49.004    0.00     3.53
+ATOM    100    O STP     4      28.410  64.329  49.000    0.00     3.40
+ATOM    101    C STP     4      23.907  64.323  46.731    0.00     4.02
+ATOM    102    O STP     4      24.612  64.238  47.009    0.00     4.03
+ATOM    103    C STP     4      25.730  63.682  46.902    0.00     4.10
+ATOM    104    C STP     4      25.893  63.420  46.651    0.00     4.08
+ATOM    105    C STP     4      25.024  63.042  45.680    0.00     3.81
+ATOM    106    C STP     4      23.235  63.306  45.036    0.00     4.06
+ATOM    107    C STP     4      23.758  62.467  44.806    0.00     3.77
+ATOM    108    C STP     4      23.761  62.865  44.754    0.00     4.02
+ATOM    109    O STP     4      30.339  59.266  48.749    0.00     3.62
+ATOM    110    O STP     4      31.242  60.016  48.915    0.00     4.29
+ATOM    111    O STP     4      30.474  59.451  49.168    0.00     3.76
+ATOM    112    O STP     4      30.559  59.558  48.817    0.00     3.87
+ATOM    113    O STP     4      31.851  60.291  48.969    0.00     4.63
+ATOM    114    O STP     4      31.062  58.393  51.186    0.00     3.40
+ATOM    115    O STP     4      32.648  59.267  48.691    0.00     3.91
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket50_atm.cif b/tests/reference_output/123abc_out/pocket50_atm.cif
new file mode 100644
index 00000000..941b9999
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket50_atm.cif
@@ -0,0 +1,63 @@
+data_pocket50_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    50:
+0  - Pocket Score                      : -0.1043
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    25
+3  - Mean alpha-sphere radius          : 3.7722
+4  - Mean alpha-sphere Solvent Acc.    : 0.4817
+5  - Mean B-factor of pocket residues  : 0.1556
+6  - Hydrophobicity Score              : 14.1000
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 4.0000
+9  - Pocket volume (Monte Carlo)       : 275.8450
+10  -Pocket volume (convex hull)       : 20.3498
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     1
+14 - Proportion of apolar alpha sphere : 0.0400
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7351    N    N .  ASN   D .  147 ?   61.301  21.977  27.980 -1.51  0   D
+ATOM     7347    C   CG .  GLU   D .  146 ?   64.890  22.259  29.041  0.00  0   D
+ATOM     7357    O  OD1 .  ASN   D .  147 ?   62.276  22.061  24.845  0.00  0   D
+ATOM     6924    O   OH .  TYR   D .   93 ?   64.217  26.725  30.486  0.00  0   D
+ATOM     7043    O  OE2 .  GLU   D .  107 ?   58.461  28.097  26.697  0.00  0   D
+ATOM     7352    C   CA .  ASN   D .  147 ?   60.354  21.610  26.948  0.00  0   D
+ATOM     7368    N  NE2 .  HIS   D .  148 ?   57.049  25.692  26.843  0.00  0   D
+ATOM     6921    C  CE1 .  TYR   D .   93 ?   62.960  25.184  31.767  0.00  0   D
+ATOM     6923    C   CZ .  TYR   D .   93 ?   63.348  26.475  31.520  0.00  0   D
+ATOM     7341    O    O .  GLY   D .  145 ?   60.537  22.517  31.591 -2.14  0   D
+ATOM     6972    O   OH .  TYR   D .   99 ?   57.322  26.754  30.435 -7.50  0   D
+ATOM     7366    C  CD2 .  HIS   D .  148 ?   56.698  24.973  27.966  0.00  0   D
+ATOM     7042    O  OE1 .  GLU   D .  107 ?   58.654  30.340  26.481  0.00  0   D
+ATOM     7005    C   CB .  CYS   D .  103 ?   54.589  31.213  31.358  0.00  0   D
+ATOM     6969    C  CE1 .  TYR   D .   99 ?   57.793  27.460  32.634  0.00  0   D
+ATOM     7002    C   CA .  CYS   D .  103 ?   55.212  32.554  31.707  0.00  0   D
+ATOM     7007    N    N .  ASN   D .  104 ?   55.693  33.399  29.499 -2.19  0   D
+ATOM     7050    C  CG2 .  VAL   D .  108 ?   54.739  28.456  28.775  0.00  0   D
+ATOM     6922    C  CE2 .  TYR   D .   93 ?   62.885  27.524  32.288  0.00  0   D
+ATOM     7359    N    N .  HIS   D .  148 ?   58.520  21.986  28.512  0.00  0   D
+ATOM     7367    C  CE1 .  HIS   D .  148 ?   57.036  24.884  25.794  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket50_env_atm.cif b/tests/reference_output/123abc_out/pocket50_env_atm.cif
new file mode 100644
index 00000000..53b87fee
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket50_env_atm.cif
@@ -0,0 +1,60 @@
+data_pocket50_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6918    C   CG .  TYR   D .   93 ?   61.580  25.958  33.620  0.00  0   D
+ATOM     6919    C  CD1 .  TYR   D .   93 ?   62.073  24.934  32.829  0.00  0   D
+ATOM     6920    C  CD2 .  TYR   D .   93 ?   62.005  27.260  33.344  0.00  0   D
+ATOM     6921    C  CE1 .  TYR   D .   93 ?   62.960  25.184  31.767  0.00  0   D
+ATOM     6922    C  CE2 .  TYR   D .   93 ?   62.885  27.524  32.288  0.00  0   D
+ATOM     6923    C   CZ .  TYR   D .   93 ?   63.348  26.475  31.520  0.00  0   D
+ATOM     6924    O   OH .  TYR   D .   93 ?   64.217  26.725  30.486  0.00  0   D
+ATOM     6967    C  CD1 .  TYR   D .   99 ?   57.416  27.594  33.942  0.00  0   D
+ATOM     6969    C  CE1 .  TYR   D .   99 ?   57.793  27.460  32.634  0.00  0   D
+ATOM     6971    C   CZ .  TYR   D .   99 ?   56.929  26.941  31.737  0.00  0   D
+ATOM     6972    O   OH .  TYR   D .   99 ?   57.322  26.754  30.435 -7.50  0   D
+ATOM     7002    C   CA .  CYS   D .  103 ?   55.212  32.554  31.707  0.00  0   D
+ATOM     7003    C    C .  CYS   D .  103 ?   54.962  33.593  30.584  0.00  0   D
+ATOM     7005    C   CB .  CYS   D .  103 ?   54.589  31.213  31.358  0.00  0   D
+ATOM     7007    N    N .  ASN   D .  104 ?   55.693  33.399  29.499 -2.19  0   D
+ATOM     7010    O    O .  ASN   D .  104 ?   54.481  31.968  27.138  0.00  0   D
+ATOM     7011    C   CB .  ASN   D .  104 ?   56.639  33.986  27.354  0.00  0   D
+ATOM     7041    C   CD .  GLU   D .  107 ?   58.217  29.195  26.125  0.00  0   D
+ATOM     7042    O  OE1 .  GLU   D .  107 ?   58.654  30.340  26.481  0.00  0   D
+ATOM     7043    O  OE2 .  GLU   D .  107 ?   58.461  28.097  26.697  0.00  0   D
+ATOM     7050    C  CG2 .  VAL   D .  108 ?   54.739  28.456  28.775  0.00  0   D
+ATOM     7341    O    O .  GLY   D .  145 ?   60.537  22.517  31.591 -2.14  0   D
+ATOM     7343    C   CA .  GLU   D .  146 ?   62.611  21.622  29.923  0.00  0   D
+ATOM     7344    C    C .  GLU   D .  146 ?   61.581  21.137  28.962  0.00  0   D
+ATOM     7346    C   CB .  GLU   D .  146 ?   63.998  21.099  29.466  0.00  0   D
+ATOM     7347    C   CG .  GLU   D .  146 ?   64.890  22.259  29.041  0.00  0   D
+ATOM     7348    C   CD .  GLU   D .  146 ?   65.713  22.782  30.201  0.00  0   D
+ATOM     7350    O  OE2 .  GLU   D .  146 ?   65.715  24.016  30.466  0.00  0   D
+ATOM     7351    N    N .  ASN   D .  147 ?   61.301  21.977  27.980 -1.51  0   D
+ATOM     7352    C   CA .  ASN   D .  147 ?   60.354  21.610  26.948  0.00  0   D
+ATOM     7353    C    C .  ASN   D .  147 ?   58.958  21.268  27.449  0.00  0   D
+ATOM     7356    C   CG .  ASN   D .  147 ?   62.238  20.932  25.383  0.00  0   D
+ATOM     7357    O  OD1 .  ASN   D .  147 ?   62.276  22.061  24.845  0.00  0   D
+ATOM     7359    N    N .  HIS   D .  148 ?   58.520  21.986  28.512  0.00  0   D
+ATOM     7360    C   CA .  HIS   D .  148 ?   57.206  21.892  29.206  0.00  0   D
+ATOM     7364    C   CG .  HIS   D .  148 ?   56.483  23.691  27.565  0.00  0   D
+ATOM     7365    N  ND1 .  HIS   D .  148 ?   56.709  23.664  26.200  0.00  0   D
+ATOM     7366    C  CD2 .  HIS   D .  148 ?   56.698  24.973  27.966  0.00  0   D
+ATOM     7367    C  CE1 .  HIS   D .  148 ?   57.036  24.884  25.794  0.00  0   D
+ATOM     7368    N  NE2 .  HIS   D .  148 ?   57.049  25.692  26.843  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket50_vert.pqr b/tests/reference_output/123abc_out/pocket50_vert.pqr
new file mode 100644
index 00000000..5e82fb58
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket50_vert.pqr
@@ -0,0 +1,27 @@
+ATOM      1    O STP    50      63.308  25.208  26.971    0.00     3.94
+ATOM      2    O STP    50      60.855  25.252  26.209    0.00     3.75
+ATOM      3    O STP    50      62.269  26.005  26.669    0.00     4.35
+ATOM      4    O STP    50      60.620  25.193  26.446    0.00     3.63
+ATOM      5    O STP    50      61.045  25.812  28.459    0.00     3.87
+ATOM      6    O STP    50      61.026  25.870  28.509    0.00     3.85
+ATOM      7    O STP    50      60.385  25.251  29.223    0.00     3.62
+ATOM      8    O STP    50      60.611  25.675  28.766    0.00     3.84
+ATOM      9    O STP    50      60.679  26.053  28.922    0.00     3.75
+ATOM     10    O STP    50      60.316  25.501  28.589    0.00     3.71
+ATOM     11    O STP    50      60.159  25.594  28.599    0.00     3.57
+ATOM     12    O STP    50      60.322  25.510  28.618    0.00     3.72
+ATOM     13    C STP    50      58.319  30.599  30.366    0.00     3.91
+ATOM     14    O STP    50      58.222  30.496  30.304    0.00     3.85
+ATOM     15    O STP    50      58.271  30.633  30.320    0.00     3.87
+ATOM     16    O STP    50      57.599  30.210  29.836    0.00     3.52
+ATOM     17    O STP    50      60.651  27.674  29.496    0.00     3.58
+ATOM     18    O STP    50      60.246  29.401  29.993    0.00     3.97
+ATOM     19    O STP    50      61.517  29.193  28.966    0.00     3.96
+ATOM     20    O STP    50      61.141  28.140  29.156    0.00     3.64
+ATOM     21    O STP    50      60.156  29.628  30.169    0.00     4.05
+ATOM     22    O STP    50      60.102  25.030  29.197    0.00     3.50
+ATOM     23    O STP    50      60.060  25.109  28.974    0.00     3.51
+ATOM     24    O STP    50      60.732  25.212  26.088    0.00     3.72
+ATOM     25    O STP    50      60.618  25.188  26.351    0.00     3.64
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket51_atm.cif b/tests/reference_output/123abc_out/pocket51_atm.cif
new file mode 100644
index 00000000..135fedd0
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket51_atm.cif
@@ -0,0 +1,54 @@
+data_pocket51_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    51:
+0  - Pocket Score                      : -0.1052
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    17
+3  - Mean alpha-sphere radius          : 3.8716
+4  - Mean alpha-sphere Solvent Acc.    : 0.5447
+5  - Mean B-factor of pocket residues  : 0.2841
+6  - Hydrophobicity Score              : 47.8000
+7  - Polarity Score                    :     2
+8  - Amino Acid based volume Score     : 4.6000
+9  - Pocket volume (Monte Carlo)       : 150.0913
+10  -Pocket volume (convex hull)       : 1.2098
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 9.0000
+13 - Number of apolar alpha sphere     :    10
+14 - Proportion of apolar alpha sphere : 0.5882
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7225    C   CA .  ASN   D .  131 ?   45.924   1.800  43.735  0.00  0   D
+ATOM     7200    O    O .  GLU   D .  128 ?   44.959   2.499  40.390 -0.14  0   D
+ATOM     7230    O  OD1 .  ASN   D .  131 ?   43.485   0.069  43.521  0.00  0   D
+ATOM     7694    C   CB .  ILE   D .  191 ?   41.235   6.974  42.618  0.00  0   D
+ATOM     7235    O    O .  PHE   D .  132 ?   45.787   6.192  44.018 -1.07  0   D
+ATOM     7695    C  CG1 .  ILE   D .  191 ?   42.349   7.275  41.648  0.00  0   D
+ATOM     7226    C    C .  ASN   D .  131 ?   46.470   2.830  44.735  0.00  0   D
+ATOM     7227    O    O .  ASN   D .  131 ?   46.271   2.712  45.961 -3.21  0   D
+ATOM     7250    C  CD1 .  ILE   D .  133 ?   43.160   6.151  47.790  0.00  0   D
+ATOM     7248    C  CG1 .  ILE   D .  133 ?   43.620   7.064  46.639  0.00  0   D
+ATOM     7696    C  CG2 .  ILE   D .  191 ?   40.009   6.304  41.967  0.00  0   D
+ATOM     7690    N    N .  ILE   D .  191 ?   40.443   7.897  44.749 -1.09  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket51_env_atm.cif b/tests/reference_output/123abc_out/pocket51_env_atm.cif
new file mode 100644
index 00000000..19e9061a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket51_env_atm.cif
@@ -0,0 +1,47 @@
+data_pocket51_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7192    O    O .  LEU   D .  127 ?   47.270   4.579  41.569  0.00  0   D
+ATOM     7198    C   CA .  GLU   D .  128 ?   45.025   4.831  39.707  0.00  0   D
+ATOM     7199    C    C .  GLU   D .  128 ?   45.265   3.313  39.490  0.00  0   D
+ATOM     7200    O    O .  GLU   D .  128 ?   44.959   2.499  40.390 -0.14  0   D
+ATOM     7202    C   CG .  GLU   D .  128 ?   42.793   4.768  38.227  0.00  0   D
+ATOM     7224    N    N .  ASN   D .  131 ?   46.676   1.554  42.484  0.00  0   D
+ATOM     7225    C   CA .  ASN   D .  131 ?   45.924   1.800  43.735  0.00  0   D
+ATOM     7226    C    C .  ASN   D .  131 ?   46.470   2.830  44.735  0.00  0   D
+ATOM     7227    O    O .  ASN   D .  131 ?   46.271   2.712  45.961 -3.21  0   D
+ATOM     7228    C   CB .  ASN   D .  131 ?   45.610   0.478  44.452  0.00  0   D
+ATOM     7229    C   CG .  ASN   D .  131 ?   44.637  -0.341  43.682  0.00  0   D
+ATOM     7230    O  OD1 .  ASN   D .  131 ?   43.485   0.069  43.521  0.00  0   D
+ATOM     7232    N    N .  PHE   D .  132 ?   47.151   3.846  44.216  0.00  0   D
+ATOM     7233    C   CA .  PHE   D .  132 ?   47.566   4.945  45.074  0.00  0   D
+ATOM     7234    C    C .  PHE   D .  132 ?   46.549   6.075  44.982  0.00  0   D
+ATOM     7235    O    O .  PHE   D .  132 ?   45.787   6.192  44.018 -1.07  0   D
+ATOM     7248    C  CG1 .  ILE   D .  133 ?   43.620   7.064  46.639  0.00  0   D
+ATOM     7250    C  CD1 .  ILE   D .  133 ?   43.160   6.151  47.790  0.00  0   D
+ATOM     7685    C   CA .  SER   D .  190 ?   39.788   8.154  47.038  0.00  0   D
+ATOM     7686    C    C .  SER   D .  190 ?   40.269   8.759  45.751  0.00  0   D
+ATOM     7688    C   CB .  SER   D .  190 ?   38.406   7.544  46.831  0.00  0   D
+ATOM     7690    N    N .  ILE   D .  191 ?   40.443   7.897  44.749 -1.09  0   D
+ATOM     7691    C   CA .  ILE   D .  191 ?   40.875   8.243  43.412  0.00  0   D
+ATOM     7694    C   CB .  ILE   D .  191 ?   41.235   6.974  42.618  0.00  0   D
+ATOM     7695    C  CG1 .  ILE   D .  191 ?   42.349   7.275  41.648  0.00  0   D
+ATOM     7696    C  CG2 .  ILE   D .  191 ?   40.009   6.304  41.967  0.00  0   D
+ATOM     7697    C  CD1 .  ILE   D .  191 ?   41.814   7.446  40.267  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket51_vert.pqr b/tests/reference_output/123abc_out/pocket51_vert.pqr
new file mode 100644
index 00000000..43d33160
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket51_vert.pqr
@@ -0,0 +1,19 @@
+ATOM      1    O STP    51      42.802   3.675  43.143    0.00     3.69
+ATOM      2    O STP    51      43.234   4.169  42.872    0.00     3.45
+ATOM      3    O STP    51      43.125   3.960  43.109    0.00     3.59
+ATOM      4    O STP    51      42.725   3.574  44.834    0.00     3.82
+ATOM      5    O STP    51      42.653   3.654  44.830    0.00     3.91
+ATOM      6    C STP    51      42.632   3.718  44.736    0.00     3.94
+ATOM      7    C STP    51      42.659   3.852  44.562    0.00     3.94
+ATOM      8    C STP    51      42.675   3.852  44.575    0.00     3.93
+ATOM      9    C STP    51      42.634   3.781  44.670    0.00     3.95
+ATOM     10    O STP    51      43.216   4.043  44.958    0.00     3.48
+ATOM     11    C STP    51      42.977   3.906  44.906    0.00     3.66
+ATOM     12    C STP    51      42.587   3.797  44.606    0.00     3.98
+ATOM     13    C STP    51      42.539   3.784  44.635    0.00     3.99
+ATOM     14    C STP    51      42.598   3.776  44.652    0.00     3.98
+ATOM     15    O STP    51      42.194   3.413  42.653    0.00     3.69
+ATOM     16    C STP    51      40.692   3.596  45.292    0.00     4.34
+ATOM     17    C STP    51      40.907   3.323  45.169    0.00     4.47
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket52_atm.cif b/tests/reference_output/123abc_out/pocket52_atm.cif
new file mode 100644
index 00000000..0dab08b8
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket52_atm.cif
@@ -0,0 +1,63 @@
+data_pocket52_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    52:
+0  - Pocket Score                      : -0.1115
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    28
+3  - Mean alpha-sphere radius          : 3.7836
+4  - Mean alpha-sphere Solvent Acc.    : 0.4248
+5  - Mean B-factor of pocket residues  : 0.1519
+6  - Hydrophobicity Score              : 11.6923
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.5385
+9  - Pocket volume (Monte Carlo)       : 372.0895
+10  -Pocket volume (convex hull)       : 35.7078
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 8.0000
+13 - Number of apolar alpha sphere     :     9
+14 - Proportion of apolar alpha sphere : 0.3214
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5231    C   CB .  ARG   C .  140 ?   51.995  47.931  16.151  0.00  0   C
+ATOM     5392    C   CE .  MET   C .  161 ?   52.846  46.104  11.575  0.00  0   C
+ATOM     4881    C  CD2 .  LEU   C .   97 ?   50.593  44.115  17.960  0.00  0   C
+ATOM     5391    S   SD .  MET   C .  161 ?   51.160  45.713  11.081  0.00  0   C
+ATOM     4920    N  NH2 .  ARG   C .  101 ?   48.245  40.967  18.717 -4.37  0   C
+ATOM     5505    C  CH2 .  TRP   C .  178 ?   44.938  46.925  15.557  0.00  0   C
+ATOM     5762    O   OG .  SER   C .  211 ?   44.690  40.816  16.932 -2.69  0   C
+ATOM     5503    C  CZ2 .  TRP   C .  178 ?   45.272  47.586  16.723  0.00  0   C
+ATOM     5758    C   CA .  SER   C .  211 ?   43.542  42.277  18.397  0.00  0   C
+ATOM     5398    O  OG1 .  THR   C .  165 ?   47.400  44.396  11.802  0.00  0   C
+ATOM     4919    N  NH1 .  ARG   C .  101 ?   50.350  40.227  18.081  0.00  0   C
+ATOM     4888    O  OD1 .  ASP   C .   98 ?   54.677  41.521  18.699 -1.21  0   C
+ATOM     4336    N  NE2 .  GLN   C .   25 ?   57.317  44.634  15.447 -3.70  0   C
+ATOM     4865    N  ND2 .  ASN   C .   95 ?   55.216  45.598  19.076 -2.19  0   C
+ATOM     5236    N  NH1 .  ARG   C .  140 ?   47.627  48.774  14.674 -1.09  0   C
+ATOM     5769    C   CD .  PRO   C .  212 ?   42.913  45.141  17.978  0.00  0   C
+ATOM     5711    O  OE1 .  GLU   C .  204 ?   47.381  47.181  19.730 -1.07  0   C
+ATOM     4880    C  CD1 .  LEU   C .   97 ?   49.761  44.248  20.276  0.00  0   C
+ATOM     5752    O    O .  MET   C .  210 ?   44.713  43.310  20.759 -2.14  0   C
+ATOM     5233    C   CD .  ARG   C .  140 ?   50.432  48.475  14.044  0.00  0   C
+ATOM     5399    C  CG2 .  THR   C .  165 ?   47.480  46.843  11.828  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket52_env_atm.cif b/tests/reference_output/123abc_out/pocket52_env_atm.cif
new file mode 100644
index 00000000..1338b232
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket52_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket52_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4333    C   CG .  GLN   C .   25 ?   57.937  44.506  13.117  0.00  0   C
+ATOM     4334    C   CD .  GLN   C .   25 ?   58.140  44.074  14.570  0.00  0   C
+ATOM     4336    N  NE2 .  GLN   C .   25 ?   57.317  44.634  15.447 -3.70  0   C
+ATOM     4863    C   CG .  ASN   C .   95 ?   56.450  45.916  18.682  0.00  0   C
+ATOM     4864    O  OD1 .  ASN   C .   95 ?   57.197  45.110  18.091 -1.07  0   C
+ATOM     4865    N  ND2 .  ASN   C .   95 ?   55.216  45.598  19.076 -2.19  0   C
+ATOM     4878    C   CB .  LEU   C .   97 ?   52.072  45.045  19.798  0.00  0   C
+ATOM     4879    C   CG .  LEU   C .   97 ?   50.969  44.044  19.437  0.00  0   C
+ATOM     4880    C  CD1 .  LEU   C .   97 ?   49.761  44.248  20.276  0.00  0   C
+ATOM     4881    C  CD2 .  LEU   C .   97 ?   50.593  44.115  17.960  0.00  0   C
+ATOM     4887    C   CG .  ASP   C .   98 ?   55.860  41.893  19.062  0.00  0   C
+ATOM     4888    O  OD1 .  ASP   C .   98 ?   54.677  41.521  18.699 -1.21  0   C
+ATOM     4889    O  OD2 .  ASP   C .   98 ?   56.786  42.248  18.314 -0.81  0   C
+ATOM     4918    C   CZ .  ARG   C .  101 ?   49.462  40.492  19.046  0.00  0   C
+ATOM     4919    N  NH1 .  ARG   C .  101 ?   50.350  40.227  18.081  0.00  0   C
+ATOM     4920    N  NH2 .  ARG   C .  101 ?   48.245  40.967  18.717 -4.37  0   C
+ATOM     5228    C   CA .  ARG   C .  140 ?   52.572  48.482  17.477  0.00  0   C
+ATOM     5231    C   CB .  ARG   C .  140 ?   51.995  47.931  16.151  0.00  0   C
+ATOM     5232    C   CG .  ARG   C .  140 ?   51.028  48.941  15.459  0.00  0   C
+ATOM     5233    C   CD .  ARG   C .  140 ?   50.432  48.475  14.044  0.00  0   C
+ATOM     5234    N   NE .  ARG   C .  140 ?   49.548  49.572  13.599  0.00  0   C
+ATOM     5235    C   CZ .  ARG   C .  140 ?   48.267  49.698  13.935  0.00  0   C
+ATOM     5236    N  NH1 .  ARG   C .  140 ?   47.627  48.774  14.674 -1.09  0   C
+ATOM     5390    C   CG .  MET   C .  161 ?   51.437  44.843   9.511  0.00  0   C
+ATOM     5391    S   SD .  MET   C .  161 ?   51.160  45.713  11.081  0.00  0   C
+ATOM     5392    C   CE .  MET   C .  161 ?   52.846  46.104  11.575  0.00  0   C
+ATOM     5397    C   CB .  THR   C .  165 ?   47.238  45.564  10.982  0.00  0   C
+ATOM     5398    O  OG1 .  THR   C .  165 ?   47.400  44.396  11.802  0.00  0   C
+ATOM     5399    C  CG2 .  THR   C .  165 ?   47.480  46.843  11.828  0.00  0   C
+ATOM     5503    C  CZ2 .  TRP   C .  178 ?   45.272  47.586  16.723  0.00  0   C
+ATOM     5504    C  CZ3 .  TRP   C .  178 ?   44.309  47.583  14.487  0.00  0   C
+ATOM     5505    C  CH2 .  TRP   C .  178 ?   44.938  46.925  15.557  0.00  0   C
+ATOM     5710    C   CD .  GLU   C .  204 ?   46.676  48.081  20.306  0.00  0   C
+ATOM     5711    O  OE1 .  GLU   C .  204 ?   47.381  47.181  19.730 -1.07  0   C
+ATOM     5748    O    O .  GLY   C .  209 ?   47.404  41.186  21.362 -1.48  0   C
+ATOM     5751    C    C .  MET   C .  210 ?   44.503  42.095  20.629  0.00  0   C
+ATOM     5752    O    O .  MET   C .  210 ?   44.713  43.310  20.759 -2.14  0   C
+ATOM     5757    N    N .  SER   C .  211 ?   44.156  41.534  19.480 -0.42  0   C
+ATOM     5758    C   CA .  SER   C .  211 ?   43.542  42.277  18.397  0.00  0   C
+ATOM     5759    C    C .  SER   C .  211 ?   42.199  42.862  18.815  0.00  0   C
+ATOM     5761    C   CB .  SER   C .  211 ?   43.393  41.351  17.194  0.00  0   C
+ATOM     5762    O   OG .  SER   C .  211 ?   44.690  40.816  16.932 -2.69  0   C
+ATOM     5763    N    N .  PRO   C .  212 ?   41.986  44.168  18.561  0.00  0   C
+ATOM     5769    C   CD .  PRO   C .  212 ?   42.913  45.141  17.978  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket52_vert.pqr b/tests/reference_output/123abc_out/pocket52_vert.pqr
new file mode 100644
index 00000000..6608da59
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket52_vert.pqr
@@ -0,0 +1,30 @@
+ATOM      1    C STP    52      51.316  44.820  14.535    0.00     3.57
+ATOM      2    O STP    52      47.087  43.801  16.344    0.00     3.87
+ATOM      3    C STP    52      46.861  44.214  17.361    0.00     3.78
+ATOM      4    O STP    52      46.651  44.010  17.195    0.00     3.76
+ATOM      5    C STP    52      46.675  44.157  17.447    0.00     3.78
+ATOM      6    O STP    52      47.270  43.659  15.749    0.00     4.02
+ATOM      7    O STP    52      50.803  42.020  13.842    0.00     4.62
+ATOM      8    O STP    52      48.205  40.960  14.359    0.00     4.36
+ATOM      9    O STP    52      47.462  43.350  15.635    0.00     3.97
+ATOM     10    O STP    52      48.794  42.178  14.891    0.00     4.05
+ATOM     11    O STP    52      53.768  43.971  16.119    0.00     3.67
+ATOM     12    O STP    52      53.291  42.788  14.599    0.00     4.51
+ATOM     13    O STP    52      53.625  44.604  15.868    0.00     3.72
+ATOM     14    C STP    52      53.361  44.340  15.107    0.00     3.98
+ATOM     15    O STP    52      48.196  45.172  15.338    0.00     3.71
+ATOM     16    C STP    52      48.106  45.697  16.164    0.00     3.45
+ATOM     17    C STP    52      46.316  44.284  17.478    0.00     3.54
+ATOM     18    O STP    52      46.857  44.233  17.430    0.00     3.78
+ATOM     19    O STP    52      47.127  44.174  18.023    0.00     3.47
+ATOM     20    O STP    52      46.968  44.102  18.330    0.00     3.41
+ATOM     21    O STP    52      46.677  44.189  17.550    0.00     3.77
+ATOM     22    O STP    52      46.656  44.157  17.728    0.00     3.70
+ATOM     23    C STP    52      46.404  44.345  17.763    0.00     3.59
+ATOM     24    O STP    52      46.400  44.345  17.773    0.00     3.58
+ATOM     25    C STP    52      50.852  44.991  14.536    0.00     3.54
+ATOM     26    C STP    52      49.921  44.861  14.429    0.00     3.67
+ATOM     27    O STP    52      48.828  45.349  15.018    0.00     3.65
+ATOM     28    O STP    52      48.783  45.545  14.723    0.00     3.43
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket53_atm.cif b/tests/reference_output/123abc_out/pocket53_atm.cif
new file mode 100644
index 00000000..bd036239
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket53_atm.cif
@@ -0,0 +1,62 @@
+data_pocket53_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    53:
+0  - Pocket Score                      : -0.1288
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    23
+3  - Mean alpha-sphere radius          : 3.8722
+4  - Mean alpha-sphere Solvent Acc.    : 0.4984
+5  - Mean B-factor of pocket residues  : 0.3823
+6  - Hydrophobicity Score              : 9.8889
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 3.6667
+9  - Pocket volume (Monte Carlo)       : 322.1442
+10  -Pocket volume (convex hull)       : 21.5366
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 4.0000
+13 - Number of apolar alpha sphere     :     5
+14 - Proportion of apolar alpha sphere : 0.2174
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2223    O    O .  GLY   B .   24 ?   29.204  60.278  36.517 -1.62  0   B
+ATOM     2219    O    O .  GLY   B .   23 ?   32.973  61.457  38.201  0.00  0   B
+ATOM     3300    C  CG2 .  THR   B .  162 ?   32.131  53.680  35.603  0.00  0   B
+ATOM     6020    C   CB .  GLU   C .  243 ?   35.062  55.453  32.886  0.00  0   C
+ATOM     2224    N    N .  GLN   B .   25 ?   30.077  60.300  38.621  0.00  0   B
+ATOM     5996    C   CB .  LYS   C .  240 ?   38.242  54.804  36.800  0.00  0   C
+ATOM     5993    C   CA .  LYS   C .  240 ?   37.682  54.027  35.584  0.00  0   C
+ATOM     2222    C    C .  GLY   B .   24 ?   29.818  60.856  37.444  0.00  0   B
+ATOM     3299    O  OG1 .  THR   B .  162 ?   32.015  51.934  37.284 -1.21  0   B
+ATOM     3287    C   CA .  MET   B .  161 ?   27.384  52.760  36.223  0.00  0   B
+ATOM     3294    N    N .  THR   B .  162 ?   29.601  51.811  35.956 -1.09  0   B
+ATOM     3291    C   CG .  MET   B .  161 ?   27.612  51.526  38.485  0.00  0   B
+ATOM     5992    N    N .  LYS   C .  240 ?   37.436  52.638  35.909 -1.09  0   C
+ATOM     5987    C   CB .  GLU   C .  239 ?   35.048  50.571  36.734  0.00  0   C
+ATOM     2227    O    O .  GLN   B .   25 ?   27.350  57.919  38.806 -3.21  0   B
+ATOM     3281    O    O .  LEU   B .  160 ?   28.020  54.392  34.010 -0.81  0   B
+ATOM     3293    C   CE .  MET   B .  161 ?   26.781  52.972  40.791  0.00  0   B
+ATOM     2229    C   CG .  GLN   B .   25 ?   29.480  57.926  41.503  0.00  0   B
+ATOM     5990    O  OE1 .  GLU   C .  239 ?   33.030  50.320  38.639 -1.62  0   C
+ATOM     2225    C   CA .  GLN   B .   25 ?   29.462  59.101  39.168  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket53_env_atm.cif b/tests/reference_output/123abc_out/pocket53_env_atm.cif
new file mode 100644
index 00000000..7e66e015
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket53_env_atm.cif
@@ -0,0 +1,56 @@
+data_pocket53_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2219    O    O .  GLY   B .   23 ?   32.973  61.457  38.201  0.00  0   B
+ATOM     2221    C   CA .  GLY   B .   24 ?   30.420  62.253  37.257  0.00  0   B
+ATOM     2222    C    C .  GLY   B .   24 ?   29.818  60.856  37.444  0.00  0   B
+ATOM     2223    O    O .  GLY   B .   24 ?   29.204  60.278  36.517 -1.62  0   B
+ATOM     2224    N    N .  GLN   B .   25 ?   30.077  60.300  38.621  0.00  0   B
+ATOM     2225    C   CA .  GLN   B .   25 ?   29.462  59.101  39.168  0.00  0   B
+ATOM     2226    C    C .  GLN   B .   25 ?   27.939  59.013  38.921  0.00  0   B
+ATOM     2227    O    O .  GLN   B .   25 ?   27.350  57.919  38.806 -3.21  0   B
+ATOM     2228    C   CB .  GLN   B .   25 ?   29.709  59.175  40.686  0.00  0   B
+ATOM     2229    C   CG .  GLN   B .   25 ?   29.480  57.926  41.503  0.00  0   B
+ATOM     3280    C    C .  LEU   B .  160 ?   26.830  54.297  34.399  0.00  0   B
+ATOM     3281    O    O .  LEU   B .  160 ?   28.020  54.392  34.010 -0.81  0   B
+ATOM     3282    C   CB .  LEU   B .  160 ?   25.506  56.365  34.847  0.00  0   B
+ATOM     3286    N    N .  MET   B .  161 ?   26.425  53.428  35.345  0.00  0   B
+ATOM     3287    C   CA .  MET   B .  161 ?   27.384  52.760  36.223  0.00  0   B
+ATOM     3288    C    C .  MET   B .  161 ?   28.408  51.978  35.390  0.00  0   B
+ATOM     3290    C   CB .  MET   B .  161 ?   26.684  51.939  37.324  0.00  0   B
+ATOM     3291    C   CG .  MET   B .  161 ?   27.612  51.526  38.485  0.00  0   B
+ATOM     3292    S   SD .  MET   B .  161 ?   26.854  51.297  40.129  0.00  0   B
+ATOM     3293    C   CE .  MET   B .  161 ?   26.781  52.972  40.791  0.00  0   B
+ATOM     3294    N    N .  THR   B .  162 ?   29.601  51.811  35.956 -1.09  0   B
+ATOM     3295    C   CA .  THR   B .  162 ?   30.821  51.496  35.183  0.00  0   B
+ATOM     3298    C   CB .  THR   B .  162 ?   32.072  52.151  35.865  0.00  0   B
+ATOM     3299    O  OG1 .  THR   B .  162 ?   32.015  51.934  37.284 -1.21  0   B
+ATOM     3300    C  CG2 .  THR   B .  162 ?   32.131  53.680  35.603  0.00  0   B
+ATOM     5984    C   CA .  GLU   C .  239 ?   36.190  50.588  35.690  0.00  0   C
+ATOM     5985    C    C .  GLU   C .  239 ?   36.464  52.005  35.270  0.00  0   C
+ATOM     5986    O    O .  GLU   C .  239 ?   35.822  52.530  34.360  0.00  0   C
+ATOM     5987    C   CB .  GLU   C .  239 ?   35.048  50.571  36.734  0.00  0   C
+ATOM     5988    C   CG .  GLU   C .  239 ?   34.759  49.184  37.368  0.00  0   C
+ATOM     5989    C   CD .  GLU   C .  239 ?   33.542  49.209  38.357  0.00  0   C
+ATOM     5990    O  OE1 .  GLU   C .  239 ?   33.030  50.320  38.639 -1.62  0   C
+ATOM     5992    N    N .  LYS   C .  240 ?   37.436  52.638  35.909 -1.09  0   C
+ATOM     5993    C   CA .  LYS   C .  240 ?   37.682  54.027  35.584  0.00  0   C
+ATOM     5996    C   CB .  LYS   C .  240 ?   38.242  54.804  36.800  0.00  0   C
+ATOM     6020    C   CB .  GLU   C .  243 ?   35.062  55.453  32.886  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket53_vert.pqr b/tests/reference_output/123abc_out/pocket53_vert.pqr
new file mode 100644
index 00000000..37716b1a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket53_vert.pqr
@@ -0,0 +1,25 @@
+ATOM      1    O STP    53      32.781  57.981  35.593    0.00     4.35
+ATOM      2    O STP    53      32.490  57.738  36.413    0.00     4.15
+ATOM      3    C STP    53      34.765  56.163  36.547    0.00     3.74
+ATOM      4    C STP    53      34.464  57.333  36.986    0.00     4.55
+ATOM      5    O STP    53      32.229  58.427  36.514    0.00     3.55
+ATOM      6    O STP    53      29.777  54.683  38.234    0.00     3.67
+ATOM      7    O STP    53      29.700  54.458  38.395    0.00     3.60
+ATOM      8    O STP    53      34.991  53.909  38.474    0.00     3.76
+ATOM      9    C STP    53      34.888  54.264  37.705    0.00     3.52
+ATOM     10    O STP    53      34.847  54.147  38.026    0.00     3.67
+ATOM     11    O STP    53      29.902  56.593  36.396    0.00     3.75
+ATOM     12    C STP    53      28.868  54.779  38.654    0.00     3.49
+ATOM     13    O STP    53      29.456  55.567  37.089    0.00     3.59
+ATOM     14    O STP    53      29.765  54.889  38.446    0.00     3.89
+ATOM     15    O STP    53      30.202  55.152  38.750    0.00     3.97
+ATOM     16    O STP    53      29.720  54.817  38.589    0.00     3.91
+ATOM     17    O STP    53      29.829  54.802  38.986    0.00     3.99
+ATOM     18    O STP    53      29.857  54.814  39.024    0.00     4.00
+ATOM     19    O STP    53      35.091  53.821  39.246    0.00     4.11
+ATOM     20    C STP    53      30.270  55.269  38.697    0.00     3.94
+ATOM     21    O STP    53      32.021  57.503  36.610    0.00     3.96
+ATOM     22    O STP    53      29.918  56.597  36.413    0.00     3.75
+ATOM     23    O STP    53      32.734  57.431  37.254    0.00     4.14
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket54_atm.cif b/tests/reference_output/123abc_out/pocket54_atm.cif
new file mode 100644
index 00000000..b6d5a663
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket54_atm.cif
@@ -0,0 +1,58 @@
+data_pocket54_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    54:
+0  - Pocket Score                      : -0.1406
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    18
+3  - Mean alpha-sphere radius          : 3.6381
+4  - Mean alpha-sphere Solvent Acc.    : 0.4447
+5  - Mean B-factor of pocket residues  : 0.1370
+6  - Hydrophobicity Score              : 6.2857
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.2857
+9  - Pocket volume (Monte Carlo)       : 219.0543
+10  -Pocket volume (convex hull)       : 11.7342
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     0
+14 - Proportion of apolar alpha sphere : 0.0000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4853    O   OH .  TYR   C .   93 ?   65.288  44.192  30.327  0.00  0   C
+ATOM     5280    N    N .  ASN   C .  147 ?   62.794  49.120  32.794 -6.56  0   C
+ATOM     5286    O  OD1 .  ASN   C .  147 ?   63.906  48.862  35.908  0.00  0   C
+ATOM     5276    C   CG .  GLU   C .  146 ?   66.350  48.671  31.510  0.00  0   C
+ATOM     4850    C  CE1 .  TYR   C .   93 ?   64.392  45.906  28.916  0.00  0   C
+ATOM     4852    C   CZ .  TYR   C .   93 ?   64.431  44.585  29.299  0.00  0   C
+ATOM     4901    O   OH .  TYR   C .   99 ?   58.350  45.003  30.551 -2.14  0   C
+ATOM     5295    C  CD2 .  HIS   C .  148 ?   57.864  46.895  32.785  0.00  0   C
+ATOM     5288    N    N .  HIS   C .  148 ?   59.984  49.406  32.269 -1.09  0   C
+ATOM     5270    O    O .  GLY   C .  145 ?   62.038  48.977  29.025 -1.07  0   C
+ATOM     5297    N  NE2 .  HIS   C .  148 ?   58.149  45.981  33.772 -1.09  0   C
+ATOM     4972    O  OE2 .  GLU   C .  107 ?   59.572  43.260  34.007 -5.76  0   C
+ATOM     5281    C   CA .  ASN   C .  147 ?   61.843  49.485  33.866  0.00  0   C
+ATOM     5296    C  CE1 .  HIS   C .  148 ?   58.245  46.613  34.933  0.00  0   C
+ATOM     4971    O  OE1 .  GLU   C .  107 ?   59.395  41.103  34.349  0.00  0   C
+ATOM     4851    C  CE2 .  TYR   C .   93 ?   63.623  43.640  28.650  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket54_env_atm.cif b/tests/reference_output/123abc_out/pocket54_env_atm.cif
new file mode 100644
index 00000000..568ff2ed
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket54_env_atm.cif
@@ -0,0 +1,53 @@
+data_pocket54_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4847    C   CG .  TYR   C .   93 ?   62.708  45.399  27.251  0.00  0   C
+ATOM     4848    C  CD1 .  TYR   C .   93 ?   63.527  46.294  27.899  0.00  0   C
+ATOM     4849    C  CD2 .  TYR   C .   93 ?   62.771  44.062  27.626  0.00  0   C
+ATOM     4850    C  CE1 .  TYR   C .   93 ?   64.392  45.906  28.916  0.00  0   C
+ATOM     4851    C  CE2 .  TYR   C .   93 ?   63.623  43.640  28.650  0.00  0   C
+ATOM     4852    C   CZ .  TYR   C .   93 ?   64.431  44.585  29.299  0.00  0   C
+ATOM     4853    O   OH .  TYR   C .   93 ?   65.288  44.192  30.327  0.00  0   C
+ATOM     4898    C  CE1 .  TYR   C .   99 ?   58.734  44.320  28.340  0.00  0   C
+ATOM     4900    C   CZ .  TYR   C .   99 ?   57.871  44.894  29.252  0.00  0   C
+ATOM     4901    O   OH .  TYR   C .   99 ?   58.350  45.003  30.551 -2.14  0   C
+ATOM     4970    C   CD .  GLU   C .  107 ?   59.091  42.286  34.601  0.00  0   C
+ATOM     4971    O  OE1 .  GLU   C .  107 ?   59.395  41.103  34.349  0.00  0   C
+ATOM     4972    O  OE2 .  GLU   C .  107 ?   59.572  43.260  34.007 -5.76  0   C
+ATOM     5269    C    C .  GLY   C .  145 ?   62.873  49.775  28.714  0.00  0   C
+ATOM     5270    O    O .  GLY   C .  145 ?   62.038  48.977  29.025 -1.07  0   C
+ATOM     5272    C   CA .  GLU   C .  146 ?   64.072  49.454  30.794  0.00  0   C
+ATOM     5273    C    C .  GLU   C .  146 ?   63.091  49.956  31.799  0.00  0   C
+ATOM     5275    C   CB .  GLU   C .  146 ?   65.454  49.859  31.303  0.00  0   C
+ATOM     5276    C   CG .  GLU   C .  146 ?   66.350  48.671  31.510  0.00  0   C
+ATOM     5279    O  OE2 .  GLU   C .  146 ?   67.404  47.392  29.940  0.00  0   C
+ATOM     5280    N    N .  ASN   C .  147 ?   62.794  49.120  32.794 -6.56  0   C
+ATOM     5281    C   CA .  ASN   C .  147 ?   61.843  49.485  33.866  0.00  0   C
+ATOM     5282    C    C .  ASN   C .  147 ?   60.506  50.031  33.338  0.00  0   C
+ATOM     5284    C   CB .  ASN   C .  147 ?   62.500  50.507  34.828  0.00  0   C
+ATOM     5285    C   CG .  ASN   C .  147 ?   63.829  49.999  35.389  0.00  0   C
+ATOM     5286    O  OD1 .  ASN   C .  147 ?   63.906  48.862  35.908  0.00  0   C
+ATOM     5288    N    N .  HIS   C .  148 ?   59.984  49.406  32.269 -1.09  0   C
+ATOM     5289    C   CA .  HIS   C .  148 ?   58.661  49.733  31.756  0.00  0   C
+ATOM     5293    C   CG .  HIS   C .  148 ?   57.780  48.106  33.395  0.00  0   C
+ATOM     5294    N  ND1 .  HIS   C .  148 ?   58.038  47.902  34.733  0.00  0   C
+ATOM     5295    C  CD2 .  HIS   C .  148 ?   57.864  46.895  32.785  0.00  0   C
+ATOM     5296    C  CE1 .  HIS   C .  148 ?   58.245  46.613  34.933  0.00  0   C
+ATOM     5297    N  NE2 .  HIS   C .  148 ?   58.149  45.981  33.772 -1.09  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket54_vert.pqr b/tests/reference_output/123abc_out/pocket54_vert.pqr
new file mode 100644
index 00000000..7907116c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket54_vert.pqr
@@ -0,0 +1,20 @@
+ATOM      1    O STP    54      64.730  45.979  33.609    0.00     3.78
+ATOM      2    O STP    54      61.784  45.857  31.483    0.00     3.66
+ATOM      3    O STP    54      61.151  46.188  32.128    0.00     3.43
+ATOM      4    O STP    54      61.349  46.468  31.221    0.00     3.40
+ATOM      5    O STP    54      61.654  46.167  31.172    0.00     3.56
+ATOM      6    O STP    54      61.149  46.194  32.145    0.00     3.42
+ATOM      7    O STP    54      61.154  46.182  32.133    0.00     3.43
+ATOM      8    O STP    54      63.394  45.101  34.013    0.00     4.24
+ATOM      9    O STP    54      62.269  45.815  34.474    0.00     3.74
+ATOM     10    O STP    54      61.859  45.975  34.937    0.00     3.67
+ATOM     11    O STP    54      61.598  46.044  33.800    0.00     3.45
+ATOM     12    O STP    54      61.569  46.064  34.200    0.00     3.45
+ATOM     13    O STP    54      62.684  41.576  32.017    0.00     4.06
+ATOM     14    O STP    54      62.275  45.371  32.343    0.00     3.81
+ATOM     15    O STP    54      61.680  44.413  31.459    0.00     3.50
+ATOM     16    O STP    54      62.187  43.748  31.796    0.00     3.46
+ATOM     17    O STP    54      61.858  45.519  31.955    0.00     3.81
+ATOM     18    O STP    54      61.425  45.821  32.260    0.00     3.61
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket55_atm.cif b/tests/reference_output/123abc_out/pocket55_atm.cif
new file mode 100644
index 00000000..f821b9ad
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket55_atm.cif
@@ -0,0 +1,64 @@
+data_pocket55_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    55:
+0  - Pocket Score                      : -0.1473
+1  - Drug Score                        : 0.0085
+2  - Number of alpha spheres           :    27
+3  - Mean alpha-sphere radius          : 4.0637
+4  - Mean alpha-sphere Solvent Acc.    : 0.4799
+5  - Mean B-factor of pocket residues  : 0.6179
+6  - Hydrophobicity Score              : 25.1250
+7  - Polarity Score                    :     2
+8  - Amino Acid based volume Score     : 4.5000
+9  - Pocket volume (Monte Carlo)       : 402.1715
+10  -Pocket volume (convex hull)       : 33.7277
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 17.0000
+13 - Number of apolar alpha sphere     :    18
+14 - Proportion of apolar alpha sphere : 0.6667
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6591    O    O .  LYS   D .   47 ?   64.182  16.959  63.126 -0.40  0   D
+ATOM     6822    C   CB .  PRO   D .   82 ?   69.862  11.528  62.303  0.00  0   D
+ATOM     6594    C   CA .  GLU   D .   48 ?   66.461  17.641  64.698  0.00  0   D
+ATOM     6595    C    C .  GLU   D .   48 ?   65.503  17.139  65.811  0.00  0   D
+ATOM     6583    O    O .  LEU   D .   46 ?   65.920  16.983  59.953 -1.21  0   D
+ATOM     6593    N    N .  GLU   D .   48 ?   65.861  18.419  63.569 -1.51  0   D
+ATOM     6597    C   CB .  GLU   D .   48 ?   67.666  18.388  65.320  0.00  0   D
+ATOM     6598    N    N .  MET   D .   51 ?   59.884  14.683  65.188  0.00  0   D
+ATOM     6596    O    O .  GLU   D .   48 ?   64.419  17.701  66.040 -3.21  0   D
+ATOM     6614    C  CG2 .  VAL   D .   53 ?   62.193  10.508  62.898  0.00  0   D
+ATOM     6585    C   CG .  LEU   D .   46 ?   62.835  14.127  59.732  0.00  0   D
+ATOM     6840    C  CE1 .  PHE   D .   84 ?   66.314   9.915  61.017  0.00  0   D
+ATOM     6823    C   CG .  PRO   D .   82 ?   69.353  10.173  62.856  0.00  0   D
+ATOM     6826    C   CA .  PRO   D .   83 ?   70.319  13.415  58.938  0.00  0   D
+ATOM     6829    C   CB .  PRO   D .   83 ?   70.753  14.692  58.219  0.00  0   D
+ATOM     6587    C  CD2 .  LEU   D .   46 ?   62.871  12.582  59.713  0.00  0   D
+ATOM     6584    C   CB .  LEU   D .   46 ?   64.014  14.752  58.976  0.00  0   D
+ATOM     6838    C  CD1 .  PHE   D .   84 ?   66.264  10.777  59.908  0.00  0   D
+ATOM     6825    N    N .  PRO   D .   83 ?   71.555  12.970  59.617  0.00  0   D
+ATOM     6820    C    C .  PRO   D .   82 ?   71.691  12.046  60.602  0.00  0   D
+ATOM     6821    O    O .  PRO   D .   82 ?   72.751  11.903  61.238 -1.62  0   D
+ATOM     6832    N    N .  PHE   D .   84 ?   68.389  12.321  57.959 -1.09  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket55_env_atm.cif b/tests/reference_output/123abc_out/pocket55_env_atm.cif
new file mode 100644
index 00000000..f21c1a0d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket55_env_atm.cif
@@ -0,0 +1,54 @@
+data_pocket55_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6581    C   CA .  LEU   D .   46 ?   64.050  16.252  58.626  0.00  0   D
+ATOM     6582    C    C .  LEU   D .   46 ?   64.704  17.100  59.743  0.00  0   D
+ATOM     6583    O    O .  LEU   D .   46 ?   65.920  16.983  59.953 -1.21  0   D
+ATOM     6584    C   CB .  LEU   D .   46 ?   64.014  14.752  58.976  0.00  0   D
+ATOM     6585    C   CG .  LEU   D .   46 ?   62.835  14.127  59.732  0.00  0   D
+ATOM     6586    C  CD1 .  LEU   D .   46 ?   61.481  14.690  59.255  0.00  0   D
+ATOM     6587    C  CD2 .  LEU   D .   46 ?   62.871  12.582  59.713  0.00  0   D
+ATOM     6590    C    C .  LYS   D .   47 ?   64.840  17.967  62.827  0.00  0   D
+ATOM     6591    O    O .  LYS   D .   47 ?   64.182  16.959  63.126 -0.40  0   D
+ATOM     6593    N    N .  GLU   D .   48 ?   65.861  18.419  63.569 -1.51  0   D
+ATOM     6594    C   CA .  GLU   D .   48 ?   66.461  17.641  64.698  0.00  0   D
+ATOM     6595    C    C .  GLU   D .   48 ?   65.503  17.139  65.811  0.00  0   D
+ATOM     6596    O    O .  GLU   D .   48 ?   64.419  17.701  66.040 -3.21  0   D
+ATOM     6597    C   CB .  GLU   D .   48 ?   67.666  18.388  65.320  0.00  0   D
+ATOM     6598    N    N .  MET   D .   51 ?   59.884  14.683  65.188  0.00  0   D
+ATOM     6599    C   CA .  MET   D .   51 ?   58.922  13.704  65.721  0.00  0   D
+ATOM     6603    N    N .  GLU   D .   52 ?   58.522  13.196  63.369  0.00  0   D
+ATOM     6608    N    N .  VAL   D .   53 ?   59.543  10.963  61.882  0.00  0   D
+ATOM     6614    C  CG2 .  VAL   D .   53 ?   62.193  10.508  62.898  0.00  0   D
+ATOM     6819    C   CA .  PRO   D .   82 ?   70.469  11.169  60.940  0.00  0   D
+ATOM     6820    C    C .  PRO   D .   82 ?   71.691  12.046  60.602  0.00  0   D
+ATOM     6821    O    O .  PRO   D .   82 ?   72.751  11.903  61.238 -1.62  0   D
+ATOM     6822    C   CB .  PRO   D .   82 ?   69.862  11.528  62.303  0.00  0   D
+ATOM     6823    C   CG .  PRO   D .   82 ?   69.353  10.173  62.856  0.00  0   D
+ATOM     6825    N    N .  PRO   D .   83 ?   71.555  12.970  59.617  0.00  0   D
+ATOM     6826    C   CA .  PRO   D .   83 ?   70.319  13.415  58.938  0.00  0   D
+ATOM     6827    C    C .  PRO   D .   83 ?   69.718  12.424  57.949  0.00  0   D
+ATOM     6829    C   CB .  PRO   D .   83 ?   70.753  14.692  58.219  0.00  0   D
+ATOM     6830    C   CG .  PRO   D .   83 ?   72.253  14.528  57.994  0.00  0   D
+ATOM     6831    C   CD .  PRO   D .   83 ?   72.767  13.665  59.109  0.00  0   D
+ATOM     6832    N    N .  PHE   D .   84 ?   68.389  12.321  57.959 -1.09  0   D
+ATOM     6837    C   CG .  PHE   D .   84 ?   66.321  10.273  58.610  0.00  0   D
+ATOM     6838    C  CD1 .  PHE   D .   84 ?   66.264  10.777  59.908  0.00  0   D
+ATOM     6840    C  CE1 .  PHE   D .   84 ?   66.314   9.915  61.017  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket55_vert.pqr b/tests/reference_output/123abc_out/pocket55_vert.pqr
new file mode 100644
index 00000000..3de0a9f9
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket55_vert.pqr
@@ -0,0 +1,29 @@
+ATOM      1    C STP    55      66.466  13.482  63.909    0.00     4.23
+ATOM      2    O STP    55      67.091  14.327  62.637    0.00     3.95
+ATOM      3    O STP    55      69.109  17.216  62.006    0.00     3.80
+ATOM      4    O STP    55      63.328  14.489  65.385    0.00     3.45
+ATOM      5    O STP    55      63.791  13.469  65.226    0.00     4.09
+ATOM      6    O STP    55      62.559  13.922  63.158    0.00     3.44
+ATOM      7    C STP    55      66.124  13.094  64.103    0.00     4.43
+ATOM      8    C STP    55      66.107  12.903  64.388    0.00     4.51
+ATOM      9    C STP    55      65.718  12.907  64.316    0.00     4.49
+ATOM     10    C STP    55      65.891  12.614  64.787    0.00     4.66
+ATOM     11    C STP    55      69.083  15.593  62.234    0.00     4.14
+ATOM     12    C STP    55      69.715  15.854  62.466    0.00     4.33
+ATOM     13    C STP    55      69.632  16.317  62.071    0.00     4.33
+ATOM     14    C STP    55      69.637  16.324  62.068    0.00     4.33
+ATOM     15    C STP    55      64.437  13.352  62.888    0.00     3.62
+ATOM     16    C STP    55      65.104  13.147  62.896    0.00     3.93
+ATOM     17    O STP    55      65.999  13.860  62.035    0.00     3.75
+ATOM     18    C STP    55      67.486  13.949  61.095    0.00     3.60
+ATOM     19    C STP    55      65.623  13.673  62.150    0.00     3.72
+ATOM     20    C STP    55      65.315  13.377  62.519    0.00     3.81
+ATOM     21    C STP    55      65.221  13.226  62.749    0.00     3.89
+ATOM     22    O STP    55      66.639  13.893  62.386    0.00     4.00
+ATOM     23    C STP    55      66.358  13.518  62.925    0.00     4.08
+ATOM     24    C STP    55      70.332  16.273  62.397    0.00     4.49
+ATOM     25    C STP    55      70.118  15.938  62.568    0.00     4.43
+ATOM     26    O STP    55      71.327  15.844  63.280    0.00     4.66
+ATOM     27    O STP    55      67.459  13.948  60.978    0.00     3.55
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket56_atm.cif b/tests/reference_output/123abc_out/pocket56_atm.cif
new file mode 100644
index 00000000..1e80a45c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket56_atm.cif
@@ -0,0 +1,66 @@
+data_pocket56_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    56:
+0  - Pocket Score                      : -0.1477
+1  - Drug Score                        : 0.0013
+2  - Number of alpha spheres           :    35
+3  - Mean alpha-sphere radius          : 3.8118
+4  - Mean alpha-sphere Solvent Acc.    : 0.4074
+5  - Mean B-factor of pocket residues  : 0.3247
+6  - Hydrophobicity Score              : 27.1667
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 5.1667
+9  - Pocket volume (Monte Carlo)       : 429.4645
+10  -Pocket volume (convex hull)       : 48.7557
+11 - Charge Score                      :     5
+12 - Local hydrophobic density Score   : 13.0000
+13 - Number of apolar alpha sphere     :    14
+14 - Proportion of apolar alpha sphere : 0.4000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6760    C   CA .  GLN   D .   73 ?   61.809  10.644  40.056  0.00  0   D
+ATOM     6709    O    O .  ILE   D .   66 ?   58.379   5.459  41.620 -9.64  0   D
+ATOM     6718    C   CB .  LYS   D .   67 ?   59.145   4.236  38.594  0.00  0   D
+ATOM     6768    N    N .  LEU   D .   74 ?   62.296   9.691  42.190  0.00  0   D
+ATOM     6715    C   CA .  LYS   D .   67 ?   57.946   5.180  38.885  0.00  0   D
+ATOM     6771    O    O .  LEU   D .   74 ?   64.584   7.866  42.108 -0.40  0   D
+ATOM     6730    C   CA .  PRO   D .   69 ?   57.799   9.749  33.402  0.00  0   D
+ATOM     6729    N    N .  PRO   D .   69 ?   57.206   8.495  33.986 -1.09  0   D
+ATOM     6766    O  OE1 .  GLN   D .   73 ?   64.569  10.345  36.784  0.00  0   D
+ATOM     6722    O    O .  HIS   D .   68 ?   57.658   9.026  36.127 -5.36  0   D
+ATOM     6764    C   CG .  GLN   D .   73 ?   63.845   9.491  38.932  0.00  0   D
+ATOM     6765    C   CD .  GLN   D .   73 ?   64.745   9.502  37.683  0.00  0   D
+ATOM     6719    N    N .  HIS   D .   68 ?   57.252   6.620  37.010 -0.42  0   D
+ATOM     6285    C  CZ2 .  TRP   D .    8 ?   63.972   2.828  43.487  0.00  0   D
+ATOM     6694    O    O .  LYS   D .   64 ?   60.125   1.997  44.197  0.00  0   D
+ATOM     6273    N   NZ .  LYS   D .    7 ?   65.253  -0.614  41.426  0.00  0   D
+ATOM     7392    N   NZ .  LYS   D .  151 ?   60.865  13.101  35.443 -2.61  0   D
+ATOM     6755    O    O .  VAL   D .   72 ?   59.541  11.227  41.576 -7.50  0   D
+ATOM     6748    C   CB .  LEU   D .   71 ?   55.487  10.215  39.179  0.00  0   D
+ATOM     6747    O    O .  LEU   D .   71 ?   58.357  11.501  38.256  0.00  0   D
+ATOM     6767    N  NE2 .  GLN   D .   73 ?   65.720   8.585  37.629 -0.17  0   D
+ATOM     6763    C   CB .  GLN   D .   73 ?   62.739  10.529  38.829  0.00  0   D
+ATOM     6287    C  CH2 .  TRP   D .    8 ?   64.440   3.924  42.810  0.00  0   D
+ATOM     6772    C   CB .  LEU   D .   74 ?   62.470   8.238  44.155  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket56_env_atm.cif b/tests/reference_output/123abc_out/pocket56_env_atm.cif
new file mode 100644
index 00000000..89cf16c3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket56_env_atm.cif
@@ -0,0 +1,66 @@
+data_pocket56_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6273    N   NZ .  LYS   D .    7 ?   65.253  -0.614  41.426  0.00  0   D
+ATOM     6285    C  CZ2 .  TRP   D .    8 ?   63.972   2.828  43.487  0.00  0   D
+ATOM     6286    C  CZ3 .  TRP   D .    8 ?   65.437   4.756  43.354  0.00  0   D
+ATOM     6287    C  CH2 .  TRP   D .    8 ?   64.440   3.924  42.810  0.00  0   D
+ATOM     6686    O    O .  MET   D .   63 ?   59.623   5.608  44.579  0.00  0   D
+ATOM     6693    C    C .  LYS   D .   64 ?   59.606   2.475  45.198  0.00  0   D
+ATOM     6694    O    O .  LYS   D .   64 ?   60.125   1.997  44.197  0.00  0   D
+ATOM     6708    C    C .  ILE   D .   66 ?   57.355   4.894  41.217  0.00  0   D
+ATOM     6709    O    O .  ILE   D .   66 ?   58.379   5.459  41.620 -9.64  0   D
+ATOM     6714    N    N .  LYS   D .   67 ?   57.115   4.632  39.934  0.00  0   D
+ATOM     6715    C   CA .  LYS   D .   67 ?   57.946   5.180  38.885  0.00  0   D
+ATOM     6716    C    C .  LYS   D .   67 ?   57.116   5.436  37.608  0.00  0   D
+ATOM     6718    C   CB .  LYS   D .   67 ?   59.145   4.236  38.594  0.00  0   D
+ATOM     6719    N    N .  HIS   D .   68 ?   57.252   6.620  37.010 -0.42  0   D
+ATOM     6720    C   CA .  HIS   D .   68 ?   56.466   7.020  35.859  0.00  0   D
+ATOM     6721    C    C .  HIS   D .   68 ?   57.147   8.276  35.331  0.00  0   D
+ATOM     6722    O    O .  HIS   D .   68 ?   57.658   9.026  36.127 -5.36  0   D
+ATOM     6729    N    N .  PRO   D .   69 ?   57.206   8.495  33.986 -1.09  0   D
+ATOM     6730    C   CA .  PRO   D .   69 ?   57.799   9.749  33.402  0.00  0   D
+ATOM     6731    C    C .  PRO   D .   69 ?   57.241  11.131  33.892  0.00  0   D
+ATOM     6732    O    O .  PRO   D .   69 ?   57.908  12.210  33.742 -3.21  0   D
+ATOM     6733    C   CB .  PRO   D .   69 ?   57.595   9.595  31.882  0.00  0   D
+ATOM     6735    C   CD .  PRO   D .   69 ?   56.783   7.541  32.948  0.00  0   D
+ATOM     6745    C   CA .  LEU   D .   71 ?   56.003  11.469  38.527  0.00  0   D
+ATOM     6746    C    C .  LEU   D .   71 ?   57.426  11.851  38.922  0.00  0   D
+ATOM     6747    O    O .  LEU   D .   71 ?   58.357  11.501  38.256  0.00  0   D
+ATOM     6748    C   CB .  LEU   D .   71 ?   55.487  10.215  39.179  0.00  0   D
+ATOM     6752    N    N .  VAL   D .   72 ?   57.585  12.696  39.928 -1.09  0   D
+ATOM     6754    C    C .  VAL   D .   72 ?   59.856  12.001  40.654  0.00  0   D
+ATOM     6755    O    O .  VAL   D .   72 ?   59.541  11.227  41.576 -7.50  0   D
+ATOM     6759    N    N .  GLN   D .   73 ?   60.956  11.834  39.930  0.00  0   D
+ATOM     6760    C   CA .  GLN   D .   73 ?   61.809  10.644  40.056  0.00  0   D
+ATOM     6761    C    C .  GLN   D .   73 ?   62.615  10.654  41.339  0.00  0   D
+ATOM     6763    C   CB .  GLN   D .   73 ?   62.739  10.529  38.829  0.00  0   D
+ATOM     6764    C   CG .  GLN   D .   73 ?   63.845   9.491  38.932  0.00  0   D
+ATOM     6765    C   CD .  GLN   D .   73 ?   64.745   9.502  37.683  0.00  0   D
+ATOM     6766    O  OE1 .  GLN   D .   73 ?   64.569  10.345  36.784  0.00  0   D
+ATOM     6767    N  NE2 .  GLN   D .   73 ?   65.720   8.585  37.629 -0.17  0   D
+ATOM     6768    N    N .  LEU   D .   74 ?   62.296   9.691  42.190  0.00  0   D
+ATOM     6769    C   CA .  LEU   D .   74 ?   63.139   9.333  43.335  0.00  0   D
+ATOM     6770    C    C .  LEU   D .   74 ?   64.514   8.831  42.880  0.00  0   D
+ATOM     6771    O    O .  LEU   D .   74 ?   64.584   7.866  42.108 -0.40  0   D
+ATOM     6772    C   CB .  LEU   D .   74 ?   62.470   8.238  44.155  0.00  0   D
+ATOM     6773    C   CG .  LEU   D .   74 ?   63.349   7.759  45.305  0.00  0   D
+ATOM     6775    C  CD2 .  LEU   D .   74 ?   62.736   6.492  45.938  0.00  0   D
+ATOM     7392    N   NZ .  LYS   D .  151 ?   60.865  13.101  35.443 -2.61  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket56_vert.pqr b/tests/reference_output/123abc_out/pocket56_vert.pqr
new file mode 100644
index 00000000..906d121c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket56_vert.pqr
@@ -0,0 +1,37 @@
+ATOM      1    O STP    56      61.272   6.983  39.879    0.00     3.70
+ATOM      2    C STP    56      60.765   7.248  39.644    0.00     3.58
+ATOM      3    O STP    56      61.638   6.611  40.122    0.00     3.77
+ATOM      4    O STP    56      61.722   7.486  34.467    0.00     4.65
+ATOM      5    O STP    56      61.492   7.031  36.266    0.00     4.32
+ATOM      6    C STP    56      61.494   7.025  36.267    0.00     4.33
+ATOM      7    O STP    56      61.656   6.635  40.070    0.00     3.77
+ATOM      8    C STP    56      61.287   6.978  39.873    0.00     3.71
+ATOM      9    O STP    56      61.641   1.285  40.313    0.00     4.23
+ATOM     10    O STP    56      61.335   9.287  34.924    0.00     3.88
+ATOM     11    O STP    56      59.289   8.263  39.774    0.00     3.48
+ATOM     12    O STP    56      58.362   8.450  39.901    0.00     3.45
+ATOM     13    O STP    56      59.523   8.341  38.929    0.00     3.44
+ATOM     14    O STP    56      59.411   8.314  39.131    0.00     3.47
+ATOM     15    O STP    56      59.190   8.374  39.583    0.00     3.50
+ATOM     16    O STP    56      58.372   8.457  39.882    0.00     3.45
+ATOM     17    C STP    56      62.450   6.126  36.948    0.00     4.15
+ATOM     18    O STP    56      61.218   9.511  35.710    0.00     3.62
+ATOM     19    O STP    56      61.469   8.016  36.069    0.00     3.94
+ATOM     20    C STP    56      61.447   7.782  36.240    0.00     3.99
+ATOM     21    O STP    56      60.343   7.944  38.226    0.00     3.58
+ATOM     22    O STP    56      61.042   7.445  37.188    0.00     3.88
+ATOM     23    C STP    56      60.444   7.758  38.321    0.00     3.63
+ATOM     24    C STP    56      60.647   7.573  38.104    0.00     3.69
+ATOM     25    C STP    56      60.982   7.407  37.454    0.00     3.84
+ATOM     26    C STP    56      60.712   7.520  38.546    0.00     3.64
+ATOM     27    C STP    56      60.879   7.419  38.682    0.00     3.63
+ATOM     28    C STP    56      62.479   1.973  39.684    0.00     4.17
+ATOM     29    O STP    56      61.972   5.655  40.593    0.00     3.74
+ATOM     30    C STP    56      63.182   5.337  39.050    0.00     4.21
+ATOM     31    C STP    56      63.332   5.215  38.852    0.00     4.31
+ATOM     32    O STP    56      63.463   5.312  38.973    0.00     4.20
+ATOM     33    C STP    56      61.350   3.397  41.208    0.00     3.52
+ATOM     34    O STP    56      61.304   3.548  41.276    0.00     3.51
+ATOM     35    O STP    56      61.800   5.867  41.745    0.00     3.45
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket57_atm.cif b/tests/reference_output/123abc_out/pocket57_atm.cif
new file mode 100644
index 00000000..8fe2bcaf
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket57_atm.cif
@@ -0,0 +1,62 @@
+data_pocket57_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    57:
+0  - Pocket Score                      : -0.1483
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    26
+3  - Mean alpha-sphere radius          : 3.7108
+4  - Mean alpha-sphere Solvent Acc.    : 0.4240
+5  - Mean B-factor of pocket residues  : 0.5077
+6  - Hydrophobicity Score              : 17.8750
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 3.0000
+9  - Pocket volume (Monte Carlo)       : 286.2838
+10  -Pocket volume (convex hull)       : 15.2128
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 1.0000
+13 - Number of apolar alpha sphere     :     2
+14 - Proportion of apolar alpha sphere : 0.0769
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      132    C   CB .  GLN   A .   25 ?   27.312  16.001  20.308  0.00  0   A
+ATOM     8118    O  OE2 .  GLU   D .  243 ?   31.919  19.332  25.048  0.00  0   D
+ATOM      129    C   CA .  GLN   A .   25 ?   26.765  15.754  21.724  0.00  0   A
+ATOM     8117    O  OE1 .  GLU   D .  243 ?   32.380  17.276  25.754  0.00  0   D
+ATOM      123    O    O .  GLY   A .   23 ?   30.062  13.026  22.420 -0.81  0   A
+ATOM     1182    C    C .  LEU   A .  160 ?   24.694  20.684  26.310  0.00  0   A
+ATOM      127    O    O .  GLY   A .   24 ?   26.797  14.434  24.321  0.00  0   A
+ATOM     1184    C   CB .  LEU   A .  160 ?   23.134  18.782  25.577  0.00  0   A
+ATOM      131    O    O .  GLN   A .   25 ?   24.723  17.025  22.011 -1.07  0   A
+ATOM     1183    O    O .  LEU   A .  160 ?   25.691  20.875  27.043  0.00  0   A
+ATOM     1181    C   CA .  LEU   A .  160 ?   23.563  19.703  26.740  0.00  0   A
+ATOM      150    C   CA .  GLY   A .   27 ?   23.112  13.775  25.287  0.00  0   A
+ATOM      128    N    N .  GLN   A .   25 ?   27.137  14.386  22.073  0.00  0   A
+ATOM     8115    C   CG .  GLU   D .  243 ?   31.855  18.898  27.435  0.00  0   D
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+ATOM      133    C   CG .  GLN   A .   25 ?   26.601  16.982  19.401  0.00  0   A
+ATOM     1185    N    N .  MET   A .  161 ?   24.481  21.325  25.147  0.00  0   A
+ATOM     1186    C   CA .  MET   A .  161 ?   25.465  22.151  24.411  0.00  0   A
+ATOM     1192    C   CE .  MET   A .  161 ?   25.473  22.258  20.061  0.00  0   A
+ATOM     8116    C   CD .  GLU   D .  243 ?   32.058  18.467  25.971  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket57_env_atm.cif b/tests/reference_output/123abc_out/pocket57_env_atm.cif
new file mode 100644
index 00000000..b74787ed
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket57_env_atm.cif
@@ -0,0 +1,50 @@
+data_pocket57_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      119    O    O .  GLY   A .   22 ?   28.826  13.648  19.303  0.00  0   A
+ATOM      122    C    C .  GLY   A .   23 ?   29.410  12.195  21.784  0.00  0   A
+ATOM      123    O    O .  GLY   A .   23 ?   30.062  13.026  22.420 -0.81  0   A
+ATOM      126    C    C .  GLY   A .   24 ?   27.090  13.827  23.284  0.00  0   A
+ATOM      127    O    O .  GLY   A .   24 ?   26.797  14.434  24.321  0.00  0   A
+ATOM      128    N    N .  GLN   A .   25 ?   27.137  14.386  22.073  0.00  0   A
+ATOM      129    C   CA .  GLN   A .   25 ?   26.765  15.754  21.724  0.00  0   A
+ATOM      130    C    C .  GLN   A .   25 ?   25.242  15.924  21.781  0.00  0   A
+ATOM      131    O    O .  GLN   A .   25 ?   24.723  17.025  22.011 -1.07  0   A
+ATOM      132    C   CB .  GLN   A .   25 ?   27.312  16.001  20.308  0.00  0   A
+ATOM      133    C   CG .  GLN   A .   25 ?   26.601  16.982  19.401  0.00  0   A
+ATOM      149    N    N .  GLY   A .   27 ?   23.450  14.237  23.938  0.00  0   A
+ATOM      150    C   CA .  GLY   A .   27 ?   23.112  13.775  25.287  0.00  0   A
+ATOM     1181    C   CA .  LEU   A .  160 ?   23.563  19.703  26.740  0.00  0   A
+ATOM     1182    C    C .  LEU   A .  160 ?   24.694  20.684  26.310  0.00  0   A
+ATOM     1183    O    O .  LEU   A .  160 ?   25.691  20.875  27.043  0.00  0   A
+ATOM     1184    C   CB .  LEU   A .  160 ?   23.134  18.782  25.577  0.00  0   A
+ATOM     1185    N    N .  MET   A .  161 ?   24.481  21.325  25.147  0.00  0   A
+ATOM     1186    C   CA .  MET   A .  161 ?   25.465  22.151  24.411  0.00  0   A
+ATOM     1187    C    C .  MET   A .  161 ?   26.566  22.884  25.207  0.00  0   A
+ATOM     1189    C   CB .  MET   A .  161 ?   24.753  23.089  23.413  0.00  0   A
+ATOM     1190    C   CG .  MET   A .  161 ?   25.693  23.794  22.437  0.00  0   A
+ATOM     1192    C   CE .  MET   A .  161 ?   25.473  22.258  20.061  0.00  0   A
+ATOM     1193    N    N .  THR   A .  162 ?   27.717  23.001  24.543 -3.28  0   A
+ATOM     1197    C   CB .  THR   A .  162 ?   30.043  22.165  24.907  0.00  0   A
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+ATOM     8115    C   CG .  GLU   D .  243 ?   31.855  18.898  27.435  0.00  0   D
+ATOM     8116    C   CD .  GLU   D .  243 ?   32.058  18.467  25.971  0.00  0   D
+ATOM     8117    O  OE1 .  GLU   D .  243 ?   32.380  17.276  25.754  0.00  0   D
+ATOM     8118    O  OE2 .  GLU   D .  243 ?   31.919  19.332  25.048  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket57_vert.pqr b/tests/reference_output/123abc_out/pocket57_vert.pqr
new file mode 100644
index 00000000..2833f8a3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket57_vert.pqr
@@ -0,0 +1,28 @@
+ATOM      1    O STP    57      30.370  16.903  22.482    0.00     3.86
+ATOM      2    O STP    57      30.380  16.870  22.480    0.00     3.86
+ATOM      3    O STP    57      30.479  16.893  22.382    0.00     3.89
+ATOM      4    O STP    57      26.557  17.951  24.942    0.00     3.58
+ATOM      5    O STP    57      26.514  17.702  25.681    0.00     3.55
+ATOM      6    O STP    57      26.327  17.272  26.620    0.00     3.68
+ATOM      7    O STP    57      29.172  17.172  24.049    0.00     3.63
+ATOM      8    C STP    57      25.396  16.127  27.870    0.00     4.17
+ATOM      9    O STP    57      29.611  16.217  23.558    0.00     3.42
+ATOM     10    O STP    57      29.703  16.344  23.622    0.00     3.55
+ATOM     11    O STP    57      28.035  17.497  26.783    0.00     4.12
+ATOM     12    O STP    57      29.591  18.108  22.391    0.00     3.74
+ATOM     13    O STP    57      29.000  17.339  24.136    0.00     3.65
+ATOM     14    C STP    57      27.988  19.186  21.960    0.00     3.65
+ATOM     15    O STP    57      27.147  18.045  24.518    0.00     3.63
+ATOM     16    O STP    57      26.912  18.114  24.806    0.00     3.71
+ATOM     17    O STP    57      26.964  18.079  24.970    0.00     3.71
+ATOM     18    O STP    57      27.597  19.323  22.060    0.00     3.68
+ATOM     19    O STP    57      26.684  18.995  23.987    0.00     3.41
+ATOM     20    O STP    57      26.682  18.864  24.165    0.00     3.44
+ATOM     21    O STP    57      27.416  19.640  21.925    0.00     3.76
+ATOM     22    O STP    57      27.148  19.774  22.179    0.00     3.67
+ATOM     23    O STP    57      28.680  16.740  26.821    0.00     3.89
+ATOM     24    O STP    57      28.228  17.440  26.552    0.00     4.01
+ATOM     25    O STP    57      29.025  17.269  24.428    0.00     3.61
+ATOM     26    O STP    57      28.966  17.322  24.486    0.00     3.62
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket58_atm.cif b/tests/reference_output/123abc_out/pocket58_atm.cif
new file mode 100644
index 00000000..c0a8ac5e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket58_atm.cif
@@ -0,0 +1,66 @@
+data_pocket58_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    58:
+0  - Pocket Score                      : -0.1596
+1  - Drug Score                        : 0.0005
+2  - Number of alpha spheres           :    34
+3  - Mean alpha-sphere radius          : 3.9329
+4  - Mean alpha-sphere Solvent Acc.    : 0.4825
+5  - Mean B-factor of pocket residues  : 0.1690
+6  - Hydrophobicity Score              : 8.8182
+7  - Polarity Score                    :     8
+8  - Amino Acid based volume Score     : 4.8182
+9  - Pocket volume (Monte Carlo)       : 346.0766
+10  -Pocket volume (convex hull)       : 42.6682
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 11.0000
+13 - Number of apolar alpha sphere     :    12
+14 - Proportion of apolar alpha sphere : 0.3529
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3871    C   CA .  PRO   B .  234 ?   27.017  38.356  57.899  0.00  0   B
+ATOM     3862    O    O .  ARG   B .  233 ?   26.545  35.678  58.371  0.00  0   B
+ATOM     3858    O  OE2 .  GLU   B .  232 ?   29.009  34.994  53.322 -5.36  0   B
+ATOM     3877    N    N .  GLU   B .  235 ?   28.769  38.388  59.617  0.00  0   B
+ATOM     2854    N  NH1 .  ARG   B .  105 ?   34.291  46.171  59.076  0.00  0   B
+ATOM     3641    O    O .  ALA   B .  206 ?   27.664  43.745  58.449 -4.29  0   B
+ATOM     3884    O  OE1 .  GLU   B .  235 ?   33.469  39.877  61.188 -2.28  0   B
+ATOM     3880    O    O .  GLU   B .  235 ?   29.060  40.682  61.198 -2.95  0   B
+ATOM     3874    C   CB .  PRO   B .  234 ?   26.695  39.810  57.537  0.00  0   B
+ATOM     3649    C  CG2 .  THR   B .  207 ?   28.127  41.824  54.772  0.00  0   B
+ATOM     3855    C   CG .  GLU   B .  232 ?   27.491  33.798  54.895  0.00  0   B
+ATOM     7902    O  OD1 .  ASP   D .  217 ?   33.907  32.424  53.971 -0.54  0   D
+ATOM     7903    O  OD2 .  ASP   D .  217 ?   34.820  34.452  53.585 -1.21  0   D
+ATOM     7901    C   CG .  ASP   D .  217 ?   34.089  33.459  53.242  0.00  0   D
+ATOM     3644    C   CA .  THR   B .  207 ?   28.813  43.954  55.915  0.00  0   B
+ATOM     3881    C   CB .  GLU   B .  235 ?   30.895  38.547  60.762  0.00  0   B
+ATOM     3673    C   CE .  MET   B .  210 ?   33.153  41.631  53.899  0.00  0   B
+ATOM     3647    C   CB .  THR   B .  207 ?   28.883  43.170  54.652  0.00  0   B
+ATOM     3618    C  CZ2 .  TRP   B .  203 ?   27.432  39.015  52.126  0.00  0   B
+ATOM     3659    C  CE2 .  TYR   B .  208 ?   30.364  47.167  60.256  0.00  0   B
+ATOM     3672    S   SD .  MET   B .  210 ?   31.857  40.990  52.820  0.00  0   B
+ATOM     3657    C  CD2 .  TYR   B .  208 ?   30.654  46.943  58.965  0.00  0   B
+ATOM     3646    O    O .  THR   B .  207 ?   30.693  45.034  55.153 -3.21  0   B
+ATOM     2855    N  NH2 .  ARG   B .  105 ?   34.585  47.062  56.987 -5.89  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket58_env_atm.cif b/tests/reference_output/123abc_out/pocket58_env_atm.cif
new file mode 100644
index 00000000..5fd759cd
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket58_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket58_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2853    C   CZ .  ARG   B .  105 ?   34.389  47.220  58.280  0.00  0   B
+ATOM     2854    N  NH1 .  ARG   B .  105 ?   34.291  46.171  59.076  0.00  0   B
+ATOM     2855    N  NH2 .  ARG   B .  105 ?   34.585  47.062  56.987 -5.89  0   B
+ATOM     3615    N  NE1 .  TRP   B .  203 ?   25.266  38.503  53.317  0.00  0   B
+ATOM     3616    C  CE2 .  TRP   B .  203 ?   26.122  39.276  52.570  0.00  0   B
+ATOM     3618    C  CZ2 .  TRP   B .  203 ?   27.432  39.015  52.126  0.00  0   B
+ATOM     3620    C  CH2 .  TRP   B .  203 ?   28.030  39.956  51.335  0.00  0   B
+ATOM     3640    C    C .  ALA   B .  206 ?   26.979  44.157  57.488  0.00  0   B
+ATOM     3641    O    O .  ALA   B .  206 ?   27.664  43.745  58.449 -4.29  0   B
+ATOM     3643    N    N .  THR   B .  207 ?   27.473  44.346  56.268  0.00  0   B
+ATOM     3644    C   CA .  THR   B .  207 ?   28.813  43.954  55.915  0.00  0   B
+ATOM     3645    C    C .  THR   B .  207 ?   29.590  45.173  55.631  0.00  0   B
+ATOM     3646    O    O .  THR   B .  207 ?   30.693  45.034  55.153 -3.21  0   B
+ATOM     3647    C   CB .  THR   B .  207 ?   28.883  43.170  54.652  0.00  0   B
+ATOM     3649    C  CG2 .  THR   B .  207 ?   28.127  41.824  54.772  0.00  0   B
+ATOM     3650    N    N .  TYR   B .  208 ?   29.037  46.358  55.949  0.00  0   B
+ATOM     3655    C   CG .  TYR   B .  208 ?   30.646  47.970  58.037  0.00  0   B
+ATOM     3657    C  CD2 .  TYR   B .  208 ?   30.654  46.943  58.965  0.00  0   B
+ATOM     3659    C  CE2 .  TYR   B .  208 ?   30.364  47.167  60.256  0.00  0   B
+ATOM     3672    S   SD .  MET   B .  210 ?   31.857  40.990  52.820  0.00  0   B
+ATOM     3673    C   CE .  MET   B .  210 ?   33.153  41.631  53.899  0.00  0   B
+ATOM     3855    C   CG .  GLU   B .  232 ?   27.491  33.798  54.895  0.00  0   B
+ATOM     3856    C   CD .  GLU   B .  232 ?   27.862  34.419  53.492  0.00  0   B
+ATOM     3858    O  OE2 .  GLU   B .  232 ?   29.009  34.994  53.322 -5.36  0   B
+ATOM     3861    C    C .  ARG   B .  233 ?   25.617  36.391  57.989  0.00  0   B
+ATOM     3862    O    O .  ARG   B .  233 ?   26.545  35.678  58.371  0.00  0   B
+ATOM     3870    N    N .  PRO   B .  234 ?   25.767  37.677  57.641  0.00  0   B
+ATOM     3871    C   CA .  PRO   B .  234 ?   27.017  38.356  57.899  0.00  0   B
+ATOM     3872    C    C .  PRO   B .  234 ?   27.448  38.281  59.402  0.00  0   B
+ATOM     3874    C   CB .  PRO   B .  234 ?   26.695  39.810  57.537  0.00  0   B
+ATOM     3875    C   CG .  PRO   B .  234 ?   25.633  39.725  56.586  0.00  0   B
+ATOM     3877    N    N .  GLU   B .  235 ?   28.769  38.388  59.617  0.00  0   B
+ATOM     3878    C   CA .  GLU   B .  235 ?   29.400  38.375  60.924  0.00  0   B
+ATOM     3879    C    C .  GLU   B .  235 ?   28.917  39.560  61.677  0.00  0   B
+ATOM     3880    O    O .  GLU   B .  235 ?   29.060  40.682  61.198 -2.95  0   B
+ATOM     3881    C   CB .  GLU   B .  235 ?   30.895  38.547  60.762  0.00  0   B
+ATOM     3882    C   CG .  GLU   B .  235 ?   31.679  38.480  62.068  0.00  0   B
+ATOM     3883    C   CD .  GLU   B .  235 ?   33.168  38.832  61.850  0.00  0   B
+ATOM     3884    O  OE1 .  GLU   B .  235 ?   33.469  39.877  61.188 -2.28  0   B
+ATOM     7900    C   CB .  ASP   D .  217 ?   33.436  33.480  51.822  0.00  0   D
+ATOM     7901    C   CG .  ASP   D .  217 ?   34.089  33.459  53.242  0.00  0   D
+ATOM     7902    O  OD1 .  ASP   D .  217 ?   33.907  32.424  53.971 -0.54  0   D
+ATOM     7903    O  OD2 .  ASP   D .  217 ?   34.820  34.452  53.585 -1.21  0   D
+ATOM     7917    O   OG .  SER   D .  219 ?   31.331  31.190  54.443 -4.29  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket58_vert.pqr b/tests/reference_output/123abc_out/pocket58_vert.pqr
new file mode 100644
index 00000000..8e6ec98e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket58_vert.pqr
@@ -0,0 +1,36 @@
+ATOM      1    O STP    58      29.893  36.226  56.759    0.00     3.76
+ATOM      2    O STP    58      31.733  42.873  58.847    0.00     4.18
+ATOM      3    C STP    58      30.035  39.497  56.552    0.00     3.50
+ATOM      4    O STP    58      29.818  41.150  57.898    0.00     3.42
+ATOM      5    O STP    58      30.520  35.527  57.159    0.00     4.16
+ATOM      6    O STP    58      31.826  35.001  55.988    0.00     3.88
+ATOM      7    O STP    58      31.485  41.529  57.949    0.00     4.14
+ATOM      8    C STP    58      31.576  41.410  57.777    0.00     4.19
+ATOM      9    C STP    58      31.057  41.253  56.839    0.00     3.63
+ATOM     10    O STP    58      31.698  42.685  58.655    0.00     4.18
+ATOM     11    O STP    58      30.962  41.125  57.723    0.00     3.99
+ATOM     12    C STP    58      31.144  40.918  57.413    0.00     4.11
+ATOM     13    C STP    58      31.143  40.918  57.413    0.00     4.11
+ATOM     14    O STP    58      30.086  41.183  57.800    0.00     3.58
+ATOM     15    O STP    58      31.767  42.818  58.697    0.00     4.21
+ATOM     16    O STP    58      29.971  41.148  57.745    0.00     3.54
+ATOM     17    C STP    58      29.987  41.128  57.715    0.00     3.55
+ATOM     18    C STP    58      29.822  41.199  57.681    0.00     3.42
+ATOM     19    C STP    58      29.750  38.327  55.153    0.00     3.87
+ATOM     20    O STP    58      31.851  43.499  60.757    0.00     3.99
+ATOM     21    O STP    58      30.791  38.051  55.809    0.00     4.32
+ATOM     22    C STP    58      29.967  38.379  55.041    0.00     3.92
+ATOM     23    C STP    58      30.909  39.434  56.391    0.00     4.01
+ATOM     24    C STP    58      30.577  38.837  56.012    0.00     4.06
+ATOM     25    C STP    58      30.088  38.342  55.290    0.00     4.03
+ATOM     26    O STP    58      31.718  42.955  58.686    0.00     4.14
+ATOM     27    O STP    58      31.705  42.929  58.922    0.00     4.15
+ATOM     28    O STP    58      30.700  43.656  60.243    0.00     3.53
+ATOM     29    O STP    58      31.774  43.479  60.515    0.00     3.96
+ATOM     30    O STP    58      33.563  43.726  56.676    0.00     3.50
+ATOM     31    O STP    58      31.756  43.109  58.512    0.00     4.02
+ATOM     32    O STP    58      32.518  42.485  57.994    0.00     4.23
+ATOM     33    O STP    58      32.061  42.174  57.939    0.00     4.22
+ATOM     34    O STP    58      31.958  42.708  58.443    0.00     4.22
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket59_atm.cif b/tests/reference_output/123abc_out/pocket59_atm.cif
new file mode 100644
index 00000000..7b13c56e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket59_atm.cif
@@ -0,0 +1,73 @@
+data_pocket59_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    59:
+0  - Pocket Score                      : -0.1600
+1  - Drug Score                        : 0.0008
+2  - Number of alpha spheres           :    45
+3  - Mean alpha-sphere radius          : 4.1712
+4  - Mean alpha-sphere Solvent Acc.    : 0.5421
+5  - Mean B-factor of pocket residues  : 0.1709
+6  - Hydrophobicity Score              : 3.5385
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.4615
+9  - Pocket volume (Monte Carlo)       : 659.9651
+10  -Pocket volume (convex hull)       : 106.2343
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 17.3684
+13 - Number of apolar alpha sphere     :    19
+14 - Proportion of apolar alpha sphere : 0.4222
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1547    C   CA .  THR   A .  207 ?   27.986  31.127   5.000  0.00  0   A
+ATOM     1787    O  OE1 .  GLU   A .  235 ?   33.363  35.303  -0.471  0.00  0   A
+ATOM     1784    C   CB .  GLU   A .  235 ?   30.904  36.280   0.032  0.00  0   A
+ATOM     1576    C   CE .  MET   A .  210 ?   32.722  32.318   7.370  0.00  0   A
+ATOM     1780    N    N .  GLU   A .  235 ?   28.816  36.573   1.254 -5.89  0   A
+ATOM     5807    O  OD1 .  ASP   C .  217 ?   32.593  41.667   7.258 -0.40  0   C
+ATOM     1761    O  OE2 .  GLU   A .  232 ?   29.185  39.899   7.651 -1.07  0   A
+ATOM     5806    C   CG .  ASP   C .  217 ?   33.788  41.393   7.609  0.00  0   C
+ATOM     5805    C   CB .  ASP   C .  217 ?   33.924  40.652   8.999  0.00  0   C
+ATOM     1758    C   CG .  GLU   A .  232 ?   27.828  41.157   6.001  0.00  0   A
+ATOM     1549    O    O .  THR   A .  207 ?   29.712  29.672   5.779 -1.07  0   A
+ATOM     1560    C  CD2 .  TYR   A .  208 ?   29.463  27.946   1.884  0.00  0   A
+ATOM      762    N  NH1 .  ARG   A .  105 ?   33.395  28.281   1.771  0.00  0   A
+ATOM     1548    C    C .  THR   A .  207 ?   28.620  29.770   5.219  0.00  0   A
+ATOM     1552    C  CG2 .  THR   A .  207 ?   27.447  33.265   6.150  0.00  0   A
+ATOM     1777    C   CB .  PRO   A .  234 ?   26.643  35.371   3.274  0.00  0   A
+ATOM     1774    C   CA .  PRO   A .  234 ?   27.006  36.821   2.896  0.00  0   A
+ATOM     1783    O    O .  GLU   A .  235 ?   28.595  34.381  -0.451 -0.95  0   A
+ATOM     1562    C  CE2 .  TYR   A .  208 ?   29.149  27.781   0.533  0.00  0   A
+ATOM     1521    C  CZ2 .  TRP   A .  203 ?   27.150  36.088   8.821  0.00  0   A
+ATOM     1765    O    O .  ARG   A .  233 ?   26.857  39.483   2.729 -1.48  0   A
+ATOM     1785    C   CG .  GLU   A .  235 ?   31.764  36.954  -1.083  0.00  0   A
+ATOM     1781    C   CA .  GLU   A .  235 ?   29.407  36.582  -0.059  0.00  0   A
+ATOM     1772    N  NH2 .  ARG   A .  233 ?   26.327  40.891  -2.143  0.00  0   A
+ATOM     5822    O   OG .  SER   C .  219 ?   31.901  43.385   6.332 -0.40  0   C
+ATOM     1575    S   SD .  MET   A .  210 ?   31.420  33.318   8.109  0.00  0   A
+ATOM     1607    C   CG .  PRO   A .  214 ?   30.525  36.985  12.095  0.00  0   A
+ATOM     1523    C  CH2 .  TRP   A .  203 ?   27.644  35.055   9.597  0.00  0   A
+ATOM     1776    O    O .  PRO   A .  234 ?   26.873  37.397   0.542  0.00  0   A
+ATOM     1550    C   CB .  THR   A .  207 ?   28.061  31.937   6.296  0.00  0   A
+ATOM     1544    O    O .  ALA   A .  206 ?   26.983  31.382   2.492 -3.21  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket59_env_atm.cif b/tests/reference_output/123abc_out/pocket59_env_atm.cif
new file mode 100644
index 00000000..4b3581ed
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket59_env_atm.cif
@@ -0,0 +1,74 @@
+data_pocket59_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      759    C   CD .  ARG   A .  105 ?   32.633  25.920   0.439  0.00  0   A
+ATOM      761    C   CZ .  ARG   A .  105 ?   33.179  27.187   2.484  0.00  0   A
+ATOM      762    N  NH1 .  ARG   A .  105 ?   33.395  28.281   1.771  0.00  0   A
+ATOM      763    N  NH2 .  ARG   A .  105 ?   33.357  27.217   3.799 -3.70  0   A
+ATOM     1518    N  NE1 .  TRP   A .  203 ?   25.049  36.811   7.548  0.00  0   A
+ATOM     1519    C  CE2 .  TRP   A .  203 ?   25.794  35.968   8.335  0.00  0   A
+ATOM     1521    C  CZ2 .  TRP   A .  203 ?   27.150  36.088   8.821  0.00  0   A
+ATOM     1523    C  CH2 .  TRP   A .  203 ?   27.644  35.055   9.597  0.00  0   A
+ATOM     1543    C    C .  ALA   A .  206 ?   26.201  31.004   3.353  0.00  0   A
+ATOM     1544    O    O .  ALA   A .  206 ?   26.983  31.382   2.492 -3.21  0   A
+ATOM     1546    N    N .  THR   A .  207 ?   26.586  30.827   4.615  0.00  0   A
+ATOM     1547    C   CA .  THR   A .  207 ?   27.986  31.127   5.000  0.00  0   A
+ATOM     1548    C    C .  THR   A .  207 ?   28.620  29.770   5.219  0.00  0   A
+ATOM     1549    O    O .  THR   A .  207 ?   29.712  29.672   5.779 -1.07  0   A
+ATOM     1550    C   CB .  THR   A .  207 ?   28.061  31.937   6.296  0.00  0   A
+ATOM     1552    C  CG2 .  THR   A .  207 ?   27.447  33.265   6.150  0.00  0   A
+ATOM     1553    N    N .  TYR   A .  208 ?   27.918  28.712   4.811  0.00  0   A
+ATOM     1557    C   CB .  TYR   A .  208 ?   29.586  27.062   4.236  0.00  0   A
+ATOM     1558    C   CG .  TYR   A .  208 ?   29.301  26.895   2.771  0.00  0   A
+ATOM     1560    C  CD2 .  TYR   A .  208 ?   29.463  27.946   1.884  0.00  0   A
+ATOM     1562    C  CE2 .  TYR   A .  208 ?   29.149  27.781   0.533  0.00  0   A
+ATOM     1574    C   CG .  MET   A .  210 ?   31.014  32.369   9.622  0.00  0   A
+ATOM     1575    S   SD .  MET   A .  210 ?   31.420  33.318   8.109  0.00  0   A
+ATOM     1576    C   CE .  MET   A .  210 ?   32.722  32.318   7.370  0.00  0   A
+ATOM     1606    C   CB .  PRO   A .  214 ?   31.478  36.853  13.182  0.00  0   A
+ATOM     1607    C   CG .  PRO   A .  214 ?   30.525  36.985  12.095  0.00  0   A
+ATOM     1608    C   CD .  PRO   A .  214 ?   29.252  37.603  12.605  0.00  0   A
+ATOM     1758    C   CG .  GLU   A .  232 ?   27.828  41.157   6.001  0.00  0   A
+ATOM     1759    C   CD .  GLU   A .  232 ?   28.137  40.624   7.442  0.00  0   A
+ATOM     1761    O  OE2 .  GLU   A .  232 ?   29.185  39.899   7.651 -1.07  0   A
+ATOM     1764    C    C .  ARG   A .  233 ?   25.795  38.883   2.945  0.00  0   A
+ATOM     1765    O    O .  ARG   A .  233 ?   26.857  39.483   2.729 -1.48  0   A
+ATOM     1770    C   CZ .  ARG   A .  233 ?   25.271  40.124  -1.837  0.00  0   A
+ATOM     1772    N  NH2 .  ARG   A .  233 ?   26.327  40.891  -2.143  0.00  0   A
+ATOM     1773    N    N .  PRO   A .  234 ?   25.751  37.559   3.138  0.00  0   A
+ATOM     1774    C   CA .  PRO   A .  234 ?   27.006  36.821   2.896  0.00  0   A
+ATOM     1775    C    C .  PRO   A .  234 ?   27.555  36.941   1.444  0.00  0   A
+ATOM     1776    O    O .  PRO   A .  234 ?   26.873  37.397   0.542  0.00  0   A
+ATOM     1777    C   CB .  PRO   A .  234 ?   26.643  35.371   3.274  0.00  0   A
+ATOM     1778    C   CG .  PRO   A .  234 ?   25.436  35.555   4.221  0.00  0   A
+ATOM     1780    N    N .  GLU   A .  235 ?   28.816  36.573   1.254 -5.89  0   A
+ATOM     1781    C   CA .  GLU   A .  235 ?   29.407  36.582  -0.059  0.00  0   A
+ATOM     1782    C    C .  GLU   A .  235 ?   28.682  35.520  -0.886  0.00  0   A
+ATOM     1783    O    O .  GLU   A .  235 ?   28.595  34.381  -0.451 -0.95  0   A
+ATOM     1784    C   CB .  GLU   A .  235 ?   30.904  36.280   0.032  0.00  0   A
+ATOM     1785    C   CG .  GLU   A .  235 ?   31.764  36.954  -1.083  0.00  0   A
+ATOM     1786    C   CD .  GLU   A .  235 ?   33.181  36.399  -1.071  0.00  0   A
+ATOM     1787    O  OE1 .  GLU   A .  235 ?   33.363  35.303  -0.471  0.00  0   A
+ATOM     5805    C   CB .  ASP   C .  217 ?   33.924  40.652   8.999  0.00  0   C
+ATOM     5806    C   CG .  ASP   C .  217 ?   33.788  41.393   7.609  0.00  0   C
+ATOM     5807    O  OD1 .  ASP   C .  217 ?   32.593  41.667   7.258 -0.40  0   C
+ATOM     5808    O  OD2 .  ASP   C .  217 ?   34.778  41.681   6.840 -2.28  0   C
+ATOM     5821    C   CB .  SER   C .  219 ?   32.778  44.360   5.723  0.00  0   C
+ATOM     5822    O   OG .  SER   C .  219 ?   31.901  43.385   6.332 -0.40  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket59_vert.pqr b/tests/reference_output/123abc_out/pocket59_vert.pqr
new file mode 100644
index 00000000..26284d90
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket59_vert.pqr
@@ -0,0 +1,47 @@
+ATOM      1    C STP    59      31.649  32.918   2.996    0.00     4.54
+ATOM      2    C STP    59      31.176  33.713   3.542    0.00     4.36
+ATOM      3    O STP    59      32.519  37.433   6.522    0.00     4.30
+ATOM      4    O STP    59      31.192  39.372   3.736    0.00     4.43
+ATOM      5    O STP    59      31.153  31.586   2.501    0.00     4.06
+ATOM      6    C STP    59      30.733  31.195   2.701    0.00     3.58
+ATOM      7    O STP    59      31.873  32.488   2.850    0.00     4.60
+ATOM      8    O STP    59      31.803  32.555   2.870    0.00     4.60
+ATOM      9    O STP    59      31.770  32.460   2.765    0.00     4.59
+ATOM     10    C STP    59      30.968  33.949   3.840    0.00     4.27
+ATOM     11    C STP    59      30.077  33.883   3.546    0.00     3.75
+ATOM     12    C STP    59      30.259  35.687   4.816    0.00     3.94
+ATOM     13    O STP    59      30.743  33.333   2.894    0.00     4.11
+ATOM     14    O STP    59      31.476  32.336   2.381    0.00     4.53
+ATOM     15    O STP    59      31.426  32.595   2.530    0.00     4.48
+ATOM     16    O STP    59      31.702  31.081  -1.554    0.00     4.66
+ATOM     17    O STP    59      31.114  31.318   0.366    0.00     4.05
+ATOM     18    C STP    59      29.558  36.505   5.804    0.00     3.88
+ATOM     19    O STP    59      30.223  41.020   0.139    0.00     4.52
+ATOM     20    O STP    59      31.202  39.444   3.667    0.00     4.45
+ATOM     21    O STP    59      31.226  40.213   3.267    0.00     4.46
+ATOM     22    O STP    59      31.073  39.301   3.779    0.00     4.35
+ATOM     23    O STP    59      30.155  38.425   4.288    0.00     3.80
+ATOM     24    O STP    59      30.861  40.358   1.411    0.00     4.31
+ATOM     25    C STP    59      30.867  40.383   1.391    0.00     4.32
+ATOM     26    C STP    59      29.948  36.357   6.003    0.00     3.98
+ATOM     27    C STP    59      32.010  37.226   8.426    0.00     3.97
+ATOM     28    C STP    59      30.580  36.658   8.628    0.00     3.48
+ATOM     29    C STP    59      30.637  36.768   8.540    0.00     3.56
+ATOM     30    C STP    59      30.972  34.162   3.985    0.00     4.23
+ATOM     31    C STP    59      32.569  37.278   6.434    0.00     4.45
+ATOM     32    C STP    59      31.690  35.003   4.112    0.00     4.35
+ATOM     33    O STP    59      30.744  36.573   5.217    0.00     4.41
+ATOM     34    C STP    59      30.450  35.877   4.998    0.00     4.14
+ATOM     35    C STP    59      30.143  36.396   5.606    0.00     4.17
+ATOM     36    O STP    59      32.572  37.263   6.210    0.00     4.53
+ATOM     37    O STP    59      29.105  40.160   0.012    0.00     3.59
+ATOM     38    C STP    59      30.894  33.814   4.055    0.00     4.07
+ATOM     39    C STP    59      30.851  33.815   4.241    0.00     3.94
+ATOM     40    O STP    59      29.787  33.595   3.063    0.00     3.62
+ATOM     41    O STP    59      30.208  33.401   2.875    0.00     3.82
+ATOM     42    O STP    59      31.135  31.739   2.336    0.00     4.17
+ATOM     43    O STP    59      31.111  31.824   1.762    0.00     4.22
+ATOM     44    O STP    59      31.359  32.212   2.294    0.00     4.46
+ATOM     45    O STP    59      30.058  31.267   0.618    0.00     3.60
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket5_atm.cif b/tests/reference_output/123abc_out/pocket5_atm.cif
new file mode 100644
index 00000000..d6b0d6cc
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket5_atm.cif
@@ -0,0 +1,77 @@
+data_pocket5_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     5:
+0  - Pocket Score                      : 0.3705
+1  - Drug Score                        : 0.6101
+2  - Number of alpha spheres           :    60
+3  - Mean alpha-sphere radius          : 4.0461
+4  - Mean alpha-sphere Solvent Acc.    : 0.4690
+5  - Mean B-factor of pocket residues  : 0.1493
+6  - Hydrophobicity Score              : 58.2308
+7  - Polarity Score                    :     3
+8  - Amino Acid based volume Score     : 4.3077
+9  - Pocket volume (Monte Carlo)       : 549.3884
+10  -Pocket volume (convex hull)       : 96.8654
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 49.5000
+13 - Number of apolar alpha sphere     :    52
+14 - Proportion of apolar alpha sphere : 0.8667
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2508    C  CG1 .  VAL   B .   62 ?    7.718  59.549  41.080  0.00  0   B
+ATOM     3076    O    O .  ILE   B .  133 ?    8.988  52.408  41.905  0.00  0   B
+ATOM     3069    C  CD2 .  PHE   B .  132 ?    4.477  56.385  43.019  0.00  0   B
+ATOM     2509    C  CG2 .  VAL   B .   62 ?    6.978  59.785  38.756  0.00  0   B
+ATOM     3025    C  CD1 .  LEU   B .  127 ?    9.702  54.435  47.341  0.00  0   B
+ATOM     3026    C  CD2 .  LEU   B .  127 ?    8.027  56.410  47.298  0.00  0   B
+ATOM     2543    C  CD1 .  ILE   B .   66 ?    9.049  60.261  45.133  0.00  0   B
+ATOM     2489    C   CG .  GLU   B .   59 ?   12.912  61.584  38.000  0.00  0   B
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+ATOM     3066    C   CB .  PHE   B .  132 ?    5.678  54.653  44.412  0.00  0   B
+ATOM     2581    C  CD2 .  LEU   B .   71 ?   11.963  57.906  48.797  0.00  0   B
+ATOM     2515    C   CG .  MET   B .   63 ?   11.420  63.142  42.201  0.00  0   B
+ATOM     2487    O    O .  GLU   B .   59 ?   10.134  62.970  39.010  0.00  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     2516    S   SD .  MET   B .   63 ?   13.035  63.861  41.900  0.00  0   B
+ATOM     2485    C   CA .  GLU   B .   59 ?   10.598  61.833  36.936  0.00  0   B
+ATOM     3067    C   CG .  PHE   B .  132 ?    5.050  56.008  44.216  0.00  0   B
+ATOM     3239    C   CB .  ASP   B .  154 ?   15.520  56.620  41.941  0.00  0   B
+ATOM     3082    C   CA .  HIS   B .  134 ?   11.204  51.936  43.425  0.00  0   B
+ATOM     3084    O    O .  HIS   B .  134 ?   12.372  52.048  41.332 -1.07  0   B
+ATOM     2517    C   CE .  MET   B .   63 ?   12.925  63.606  40.197  0.00  0   B
+ATOM     2587    C  CG1 .  VAL   B .   72 ?   15.898  62.083  46.401  0.00  0   B
+ATOM     2585    O    O .  VAL   B .   72 ?   13.589  63.555  47.823 -6.43  0   B
+ATOM     2507    C   CB .  VAL   B .   62 ?    7.614  60.492  39.897  0.00  0   B
+ATOM     3088    C  CD2 .  HIS   B .  134 ?   13.677  53.645  45.361  0.00  0   B
+ATOM     2578    C   CB .  LEU   B .   71 ?   11.847  60.163  50.003  0.00  0   B
+ATOM     2582    N    N .  VAL   B .   72 ?   14.795  61.577  49.299  0.00  0   B
+ATOM     3232    C    C .  ALA   B .  153 ?   16.808  57.271  45.022  0.00  0   B
+ATOM     3228    C  CG1 .  VAL   B .  152 ?   14.649  55.215  48.434  0.00  0   B
+ATOM     3233    O    O .  ALA   B .  153 ?   16.715  56.081  45.265  0.00  0   B
+ATOM     3090    N  NE2 .  HIS   B .  134 ?   14.927  54.021  44.912  0.00  0   B
+ATOM     3235    N    N .  ASP   B .  154 ?   16.818  57.772  43.787  0.00  0   B
+ATOM     3231    C   CA .  ALA   B .  153 ?   16.870  58.262  46.164  0.00  0   B
+ATOM     3226    O    O .  VAL   B .  152 ?   15.512  58.760  48.708  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket5_env_atm.cif b/tests/reference_output/123abc_out/pocket5_env_atm.cif
new file mode 100644
index 00000000..8c90befe
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket5_env_atm.cif
@@ -0,0 +1,87 @@
+data_pocket5_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2484    N    N .  GLU   B .   59 ?    9.872  61.803  35.648  0.00  0   B
+ATOM     2485    C   CA .  GLU   B .   59 ?   10.598  61.833  36.936  0.00  0   B
+ATOM     2486    C    C .  GLU   B .   59 ?   10.361  63.085  37.799  0.00  0   B
+ATOM     2487    O    O .  GLU   B .   59 ?   10.134  62.970  39.010  0.00  0   B
+ATOM     2488    C   CB .  GLU   B .   59 ?   12.087  61.638  36.697  0.00  0   B
+ATOM     2489    C   CG .  GLU   B .   59 ?   12.912  61.584  38.000  0.00  0   B
+ATOM     2490    C   CD .  GLU   B .   59 ?   14.404  61.663  37.759  0.00  0   B
+ATOM     2492    O  OE2 .  GLU   B .   59 ?   15.137  61.777  38.754 -1.07  0   B
+ATOM     2507    C   CB .  VAL   B .   62 ?    7.614  60.492  39.897  0.00  0   B
+ATOM     2508    C  CG1 .  VAL   B .   62 ?    7.718  59.549  41.080  0.00  0   B
+ATOM     2509    C  CG2 .  VAL   B .   62 ?    6.978  59.785  38.756  0.00  0   B
+ATOM     2510    N    N .  MET   B .   63 ?    8.380  63.090  41.508  0.00  0   B
+ATOM     2514    C   CB .  MET   B .   63 ?   10.370  64.226  42.360  0.00  0   B
+ATOM     2515    C   CG .  MET   B .   63 ?   11.420  63.142  42.201  0.00  0   B
+ATOM     2516    S   SD .  MET   B .   63 ?   13.035  63.861  41.900  0.00  0   B
+ATOM     2517    C   CE .  MET   B .   63 ?   12.925  63.606  40.197  0.00  0   B
+ATOM     2541    C  CG1 .  ILE   B .   66 ?    8.710  61.513  46.046  0.00  0   B
+ATOM     2542    C  CG2 .  ILE   B .   66 ?    6.744  60.155  46.060  0.00  0   B
+ATOM     2543    C  CD1 .  ILE   B .   66 ?    9.049  60.261  45.133  0.00  0   B
+ATOM     2575    C   CA .  LEU   B .   71 ?   13.182  60.365  50.686  0.00  0   B
+ATOM     2576    C    C .  LEU   B .   71 ?   13.846  61.648  50.258  0.00  0   B
+ATOM     2578    C   CB .  LEU   B .   71 ?   11.847  60.163  50.003  0.00  0   B
+ATOM     2579    C   CG .  LEU   B .   71 ?   11.387  58.704  50.002  0.00  0   B
+ATOM     2581    C  CD2 .  LEU   B .   71 ?   11.963  57.906  48.797  0.00  0   B
+ATOM     2582    N    N .  VAL   B .   72 ?   14.795  61.577  49.299  0.00  0   B
+ATOM     2583    C   CA .  VAL   B .   72 ?   15.586  62.756  48.895  0.00  0   B
+ATOM     2584    C    C .  VAL   B .   72 ?   14.568  63.839  48.524  0.00  0   B
+ATOM     2585    O    O .  VAL   B .   72 ?   13.589  63.555  47.823 -6.43  0   B
+ATOM     2586    C   CB .  VAL   B .   72 ?   16.623  62.462  47.700  0.00  0   B
+ATOM     2587    C  CG1 .  VAL   B .   72 ?   15.898  62.083  46.401  0.00  0   B
+ATOM     3024    C   CG .  LEU   B .  127 ?    8.492  55.055  48.026  0.00  0   B
+ATOM     3025    C  CD1 .  LEU   B .  127 ?    9.702  54.435  47.341  0.00  0   B
+ATOM     3026    C  CD2 .  LEU   B .  127 ?    8.027  56.410  47.298  0.00  0   B
+ATOM     3063    C   CA .  PHE   B .  132 ?    4.813  53.436  43.975  0.00  0   B
+ATOM     3066    C   CB .  PHE   B .  132 ?    5.678  54.653  44.412  0.00  0   B
+ATOM     3067    C   CG .  PHE   B .  132 ?    5.050  56.008  44.216  0.00  0   B
+ATOM     3068    C  CD1 .  PHE   B .  132 ?    5.073  56.941  45.236  0.00  0   B
+ATOM     3069    C  CD2 .  PHE   B .  132 ?    4.477  56.385  43.019  0.00  0   B
+ATOM     3070    C  CE1 .  PHE   B .  132 ?    4.510  58.216  45.082  0.00  0   B
+ATOM     3071    C  CE2 .  PHE   B .  132 ?    3.883  57.685  42.858  0.00  0   B
+ATOM     3073    N    N .  ILE   B .  133 ?    6.594  51.993  43.088 -1.51  0   B
+ATOM     3075    C    C .  ILE   B .  133 ?    8.889  51.572  42.781  0.00  0   B
+ATOM     3076    O    O .  ILE   B .  133 ?    8.988  52.408  41.905  0.00  0   B
+ATOM     3081    N    N .  HIS   B .  134 ?    9.901  51.315  43.606  0.00  0   B
+ATOM     3082    C   CA .  HIS   B .  134 ?   11.204  51.936  43.425  0.00  0   B
+ATOM     3083    C    C .  HIS   B .  134 ?   11.929  51.329  42.197  0.00  0   B
+ATOM     3084    O    O .  HIS   B .  134 ?   12.372  52.048  41.332 -1.07  0   B
+ATOM     3085    C   CB .  HIS   B .  134 ?   12.078  51.730  44.678  0.00  0   B
+ATOM     3086    C   CG .  HIS   B .  134 ?   13.324  52.534  44.669  0.00  0   B
+ATOM     3087    N  ND1 .  HIS   B .  134 ?   14.366  52.264  43.810  0.00  0   B
+ATOM     3088    C  CD2 .  HIS   B .  134 ?   13.677  53.645  45.361  0.00  0   B
+ATOM     3089    C  CE1 .  HIS   B .  134 ?   15.317  53.174  43.971  0.00  0   B
+ATOM     3090    N  NE2 .  HIS   B .  134 ?   14.927  54.021  44.912  0.00  0   B
+ATOM     3225    C    C .  VAL   B .  152 ?   16.184  57.743  48.534  0.00  0   B
+ATOM     3226    O    O .  VAL   B .  152 ?   15.512  58.760  48.708  0.00  0   B
+ATOM     3228    C  CG1 .  VAL   B .  152 ?   14.649  55.215  48.434  0.00  0   B
+ATOM     3230    N    N .  ALA   B .  153 ?   16.848  57.455  47.390  0.00  0   B
+ATOM     3231    C   CA .  ALA   B .  153 ?   16.870  58.262  46.164  0.00  0   B
+ATOM     3232    C    C .  ALA   B .  153 ?   16.808  57.271  45.022  0.00  0   B
+ATOM     3233    O    O .  ALA   B .  153 ?   16.715  56.081  45.265  0.00  0   B
+ATOM     3235    N    N .  ASP   B .  154 ?   16.818  57.772  43.787  0.00  0   B
+ATOM     3236    C   CA .  ASP   B .  154 ?   16.888  56.922  42.584  0.00  0   B
+ATOM     3237    C    C .  ASP   B .  154 ?   17.708  57.721  41.604  0.00  0   B
+ATOM     3238    O    O .  ASP   B .  154 ?   17.212  58.730  41.018 -2.14  0   B
+ATOM     3239    C   CB .  ASP   B .  154 ?   15.520  56.620  41.941  0.00  0   B
+ATOM     3240    C   CG .  ASP   B .  154 ?   15.630  55.631  40.804  0.00  0   B
+ATOM     3242    O  OD2 .  ASP   B .  154 ?   14.601  55.095  40.376 -2.28  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket5_vert.pqr b/tests/reference_output/123abc_out/pocket5_vert.pqr
new file mode 100644
index 00000000..dc14f9fa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket5_vert.pqr
@@ -0,0 +1,62 @@
+ATOM      1    C STP     5       7.019  55.523  39.602    0.00     4.35
+ATOM      2    C STP     5      10.073  56.363  43.431    0.00     4.38
+ATOM      3    C STP     5       9.625  56.415  43.312    0.00     4.29
+ATOM      4    C STP     5      10.968  57.374  38.532    0.00     4.67
+ATOM      5    C STP     5       9.365  56.367  43.301    0.00     4.22
+ATOM      6    C STP     5       7.921  55.935  41.781    0.00     3.69
+ATOM      7    C STP     5       8.810  56.749  43.521    0.00     3.87
+ATOM      8    C STP     5       9.275  55.693  43.785    0.00     3.80
+ATOM      9    C STP     5      11.006  57.196  45.354    0.00     3.64
+ATOM     10    C STP     5      11.164  60.022  40.613    0.00     3.51
+ATOM     11    O STP     5      13.723  60.080  41.899    0.00     3.84
+ATOM     12    C STP     5      10.811  57.940  38.640    0.00     4.26
+ATOM     13    C STP     5       8.746  56.785  43.536    0.00     3.84
+ATOM     14    C STP     5       7.883  56.181  42.119    0.00     3.53
+ATOM     15    C STP     5       8.741  56.786  43.555    0.00     3.83
+ATOM     16    C STP     5      13.789  60.074  42.240    0.00     3.88
+ATOM     17    C STP     5      11.821  58.361  40.622    0.00     4.30
+ATOM     18    C STP     5      11.977  58.974  41.290    0.00     4.30
+ATOM     19    O STP     5      13.662  60.010  41.861    0.00     3.87
+ATOM     20    C STP     5      13.159  59.710  41.437    0.00     3.92
+ATOM     21    C STP     5      10.920  56.615  42.852    0.00     4.69
+ATOM     22    C STP     5      11.835  58.849  42.159    0.00     4.31
+ATOM     23    O STP     5      11.153  55.708  42.223    0.00     3.96
+ATOM     24    C STP     5      10.918  56.591  42.876    0.00     4.70
+ATOM     25    C STP     5      10.905  56.591  42.861    0.00     4.70
+ATOM     26    C STP     5      10.902  56.590  42.862    0.00     4.70
+ATOM     27    O STP     5      10.904  56.590  42.859    0.00     4.70
+ATOM     28    C STP     5      10.514  56.387  43.364    0.00     4.50
+ATOM     29    C STP     5      13.492  60.435  41.509    0.00     3.48
+ATOM     30    C STP     5      13.178  60.271  41.236    0.00     3.50
+ATOM     31    C STP     5      12.557  61.292  45.143    0.00     3.66
+ATOM     32    C STP     5      12.608  60.405  46.143    0.00     3.70
+ATOM     33    C STP     5      10.746  58.086  38.676    0.00     4.13
+ATOM     34    C STP     5      10.782  58.200  38.764    0.00     4.07
+ATOM     35    C STP     5      10.699  56.425  43.410    0.00     4.52
+ATOM     36    C STP     5      10.950  56.585  42.948    0.00     4.68
+ATOM     37    C STP     5      11.057  56.474  42.909    0.00     4.57
+ATOM     38    C STP     5      11.540  57.063  44.844    0.00     4.06
+ATOM     39    O STP     5      12.102  55.171  42.724    0.00     3.43
+ATOM     40    C STP     5      12.320  57.599  44.568    0.00     4.25
+ATOM     41    C STP     5      12.245  60.579  46.543    0.00     3.51
+ATOM     42    O STP     5      12.940  60.403  46.685    0.00     3.41
+ATOM     43    C STP     5      12.712  58.220  44.655    0.00     4.22
+ATOM     44    C STP     5      12.728  57.591  44.782    0.00     4.10
+ATOM     45    C STP     5      13.436  57.073  45.777    0.00     3.46
+ATOM     46    C STP     5      13.445  57.065  45.778    0.00     3.45
+ATOM     47    C STP     5      13.115  57.248  44.692    0.00     3.71
+ATOM     48    O STP     5      13.929  60.125  42.612    0.00     3.91
+ATOM     49    O STP     5      14.948  60.884  43.020    0.00     3.71
+ATOM     50    C STP     5      12.712  58.221  44.655    0.00     4.22
+ATOM     51    C STP     5      13.858  60.101  42.676    0.00     3.93
+ATOM     52    C STP     5      13.889  60.373  43.491    0.00     3.93
+ATOM     53    C STP     5      12.953  59.491  43.693    0.00     4.23
+ATOM     54    C STP     5      13.135  59.810  44.153    0.00     4.23
+ATOM     55    C STP     5      12.716  58.231  44.659    0.00     4.22
+ATOM     56    C STP     5      13.395  59.445  45.761    0.00     3.69
+ATOM     57    C STP     5      12.977  58.811  44.896    0.00     4.13
+ATOM     58    C STP     5      13.062  59.399  45.135    0.00     4.10
+ATOM     59    C STP     5      12.964  58.884  44.882    0.00     4.16
+ATOM     60    C STP     5      13.121  59.437  44.764    0.00     4.17
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket60_atm.cif b/tests/reference_output/123abc_out/pocket60_atm.cif
new file mode 100644
index 00000000..fd911684
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket60_atm.cif
@@ -0,0 +1,58 @@
+data_pocket60_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    60:
+0  - Pocket Score                      : -0.1615
+1  - Drug Score                        : 0.0004
+2  - Number of alpha spheres           :    20
+3  - Mean alpha-sphere radius          : 4.0818
+4  - Mean alpha-sphere Solvent Acc.    : 0.5033
+5  - Mean B-factor of pocket residues  : 0.1606
+6  - Hydrophobicity Score              : 22.1667
+7  - Polarity Score                    :     4
+8  - Amino Acid based volume Score     : 4.5000
+9  - Pocket volume (Monte Carlo)       : 232.7639
+10  -Pocket volume (convex hull)       : 6.4480
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 13.0000
+13 - Number of apolar alpha sphere     :    14
+14 - Proportion of apolar alpha sphere : 0.7000
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5490    C   CE .  LYS   C .  177 ?   38.712  44.170  13.440  0.00  0   C
+ATOM     5393    N    N .  THR   C .  165 ?   45.602  44.348   9.551 -4.79  0   C
+ATOM     5489    C   CD .  LYS   C .  177 ?   39.773  45.105  14.090  0.00  0   C
+ATOM     5491    N   NZ .  LYS   C .  177 ?   38.513  42.817  14.056  0.00  0   C
+ATOM     5816    C  CD2 .  LEU   C .  218 ?   39.150  45.253  10.131  0.00  0   C
+ATOM     5814    C   CG .  LEU   C .  218 ?   38.771  44.284   8.980  0.00  0   C
+ATOM     5398    O  OG1 .  THR   C .  165 ?   47.400  44.396  11.802  0.00  0   C
+ATOM     5505    C  CH2 .  TRP   C .  178 ?   44.938  46.925  15.557  0.00  0   C
+ATOM     5504    C  CZ3 .  TRP   C .  178 ?   44.309  47.583  14.487  0.00  0   C
+ATOM     5761    C   CB .  SER   C .  211 ?   43.393  41.351  17.194  0.00  0   C
+ATOM     5762    O   OG .  SER   C .  211 ?   44.690  40.816  16.932 -2.69  0   C
+ATOM     5815    C  CD1 .  LEU   C .  218 ?   39.936  44.139   7.939  0.00  0   C
+ATOM     5394    C   CA .  THR   C .  165 ?   45.817  45.534  10.379  0.00  0   C
+ATOM     5396    O    O .  THR   C .  165 ?   44.714  47.622  10.079 -4.29  0   C
+ATOM     5488    C   CG .  LYS   C .  177 ?   39.413  46.574  13.764  0.00  0   C
+ATOM     5769    C   CD .  PRO   C .  212 ?   42.913  45.141  17.978  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket60_env_atm.cif b/tests/reference_output/123abc_out/pocket60_env_atm.cif
new file mode 100644
index 00000000..61b83b2e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket60_env_atm.cif
@@ -0,0 +1,48 @@
+data_pocket60_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5393    N    N .  THR   C .  165 ?   45.602  44.348   9.551 -4.79  0   C
+ATOM     5394    C   CA .  THR   C .  165 ?   45.817  45.534  10.379  0.00  0   C
+ATOM     5395    C    C .  THR   C .  165 ?   45.500  46.814   9.603  0.00  0   C
+ATOM     5396    O    O .  THR   C .  165 ?   44.714  47.622  10.079 -4.29  0   C
+ATOM     5397    C   CB .  THR   C .  165 ?   47.238  45.564  10.982  0.00  0   C
+ATOM     5398    O  OG1 .  THR   C .  165 ?   47.400  44.396  11.802  0.00  0   C
+ATOM     5475    N    N .  ILE   C .  176 ?   41.666  50.004  10.143  0.00  0   C
+ATOM     5483    N    N .  LYS   C .  177 ?   40.436  49.294  12.646  0.00  0   C
+ATOM     5484    C   CA .  LYS   C .  177 ?   40.022  49.054  14.044  0.00  0   C
+ATOM     5487    C   CB .  LYS   C .  177 ?   40.329  47.612  14.447  0.00  0   C
+ATOM     5488    C   CG .  LYS   C .  177 ?   39.413  46.574  13.764  0.00  0   C
+ATOM     5489    C   CD .  LYS   C .  177 ?   39.773  45.105  14.090  0.00  0   C
+ATOM     5490    C   CE .  LYS   C .  177 ?   38.712  44.170  13.440  0.00  0   C
+ATOM     5491    N   NZ .  LYS   C .  177 ?   38.513  42.817  14.056  0.00  0   C
+ATOM     5502    C  CE3 .  TRP   C .  178 ?   44.014  48.936  14.571  0.00  0   C
+ATOM     5504    C  CZ3 .  TRP   C .  178 ?   44.309  47.583  14.487  0.00  0   C
+ATOM     5505    C  CH2 .  TRP   C .  178 ?   44.938  46.925  15.557  0.00  0   C
+ATOM     5758    C   CA .  SER   C .  211 ?   43.542  42.277  18.397  0.00  0   C
+ATOM     5759    C    C .  SER   C .  211 ?   42.199  42.862  18.815  0.00  0   C
+ATOM     5761    C   CB .  SER   C .  211 ?   43.393  41.351  17.194  0.00  0   C
+ATOM     5762    O   OG .  SER   C .  211 ?   44.690  40.816  16.932 -2.69  0   C
+ATOM     5763    N    N .  PRO   C .  212 ?   41.986  44.168  18.561  0.00  0   C
+ATOM     5766    O    O .  PRO   C .  212 ?   39.863  43.715  16.998  0.00  0   C
+ATOM     5768    C   CG .  PRO   C .  212 ?   42.018  46.327  17.717  0.00  0   C
+ATOM     5769    C   CD .  PRO   C .  212 ?   42.913  45.141  17.978  0.00  0   C
+ATOM     5814    C   CG .  LEU   C .  218 ?   38.771  44.284   8.980  0.00  0   C
+ATOM     5815    C  CD1 .  LEU   C .  218 ?   39.936  44.139   7.939  0.00  0   C
+ATOM     5816    C  CD2 .  LEU   C .  218 ?   39.150  45.253  10.131  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket60_vert.pqr b/tests/reference_output/123abc_out/pocket60_vert.pqr
new file mode 100644
index 00000000..37f8bafa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket60_vert.pqr
@@ -0,0 +1,22 @@
+ATOM      1    O STP    60      42.512  42.136  12.027    0.00     4.54
+ATOM      2    C STP    60      42.245  42.749  11.582    0.00     4.24
+ATOM      3    C STP    60      41.247  41.939  11.185    0.00     4.06
+ATOM      4    C STP    60      43.611  43.616  13.380    0.00     4.18
+ATOM      5    O STP    60      43.720  42.323  12.941    0.00     4.37
+ATOM      6    O STP    60      44.382  43.391  14.036    0.00     3.89
+ATOM      7    O STP    60      43.474  42.970  13.124    0.00     4.38
+ATOM      8    C STP    60      43.634  43.444  13.511    0.00     4.24
+ATOM      9    C STP    60      41.486  41.859  11.174    0.00     4.25
+ATOM     10    O STP    60      42.122  41.874  11.325    0.00     4.62
+ATOM     11    C STP    60      41.688  41.894  11.228    0.00     4.35
+ATOM     12    C STP    60      42.118  42.010  11.323    0.00     4.55
+ATOM     13    C STP    60      42.699  45.491  12.098    0.00     3.56
+ATOM     14    O STP    60      43.487  43.148  13.110    0.00     4.31
+ATOM     15    C STP    60      43.606  43.627  13.360    0.00     4.17
+ATOM     16    C STP    60      42.436  45.287  11.646    0.00     3.62
+ATOM     17    C STP    60      42.476  44.381  11.606    0.00     3.74
+ATOM     18    C STP    60      42.144  45.975  11.718    0.00     3.46
+ATOM     19    C STP    60      42.364  46.107  12.072    0.00     3.43
+ATOM     20    C STP    60      43.184  43.876  14.558    0.00     3.66
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket61_atm.cif b/tests/reference_output/123abc_out/pocket61_atm.cif
new file mode 100644
index 00000000..027c961f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket61_atm.cif
@@ -0,0 +1,55 @@
+data_pocket61_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    61:
+0  - Pocket Score                      : -0.1639
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    19
+3  - Mean alpha-sphere radius          : 4.0056
+4  - Mean alpha-sphere Solvent Acc.    : 0.4727
+5  - Mean B-factor of pocket residues  : 0.8171
+6  - Hydrophobicity Score              : 0.2857
+7  - Polarity Score                    :     5
+8  - Amino Acid based volume Score     : 4.8571
+9  - Pocket volume (Monte Carlo)       : 159.9413
+10  -Pocket volume (convex hull)       : 1.3916
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 0.0000
+13 - Number of apolar alpha sphere     :     1
+14 - Proportion of apolar alpha sphere : 0.0526
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM       27    O    O .  MET   A .   10 ?    8.442  -1.429  22.951 -2.55  0   A
+ATOM       46    C   CG .  ARG   A .   12 ?   11.949  -3.180  26.495  0.00  0   A
+ATOM      550    C   CB .  ARG   A .   80 ?    4.642   0.331  29.133  0.00  0   A
+ATOM       39    O  OE1 .  GLU   A .   11 ?    7.948  -5.643  24.768 -2.28  0   A
+ATOM       22    O  OE1 .  GLU   A .    9 ?    5.508   1.322  24.704 -2.55  0   A
+ATOM       40    O  OE2 .  GLU   A .   11 ?    6.205  -5.064  23.520  0.00  0   A
+ATOM      551    N    N .  GLU   A .   81 ?    7.225   0.743  30.598  0.00  0   A
+ATOM      555    C   CB .  GLU   A .   81 ?    8.706  -0.883  31.688  0.00  0   A
+ATOM      537    C   CB .  CYS   A .   78 ?   10.270   1.893  25.042  0.00  0   A
+ATOM      546    N    N .  ARG   A .   80 ?    5.851   2.435  28.620  0.00  0   A
+ATOM      554    O    O .  GLU   A .   81 ?    9.803   1.727  30.115 -6.43  0   A
+ATOM      535    C    C .  CYS   A .   78 ?    8.643   3.375  26.285  0.00  0   A
+ATOM      534    C   CA .  CYS   A .   78 ?    8.967   2.720  24.953  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket61_env_atm.cif b/tests/reference_output/123abc_out/pocket61_env_atm.cif
new file mode 100644
index 00000000..96244639
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket61_env_atm.cif
@@ -0,0 +1,44 @@
+data_pocket61_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM       21    C   CD .  GLU   A .    9 ?    4.555   2.121  24.732  0.00  0   A
+ATOM       22    O  OE1 .  GLU   A .    9 ?    5.508   1.322  24.704 -2.55  0   A
+ATOM       26    C    C .  MET   A .   10 ?    8.160  -2.011  21.907  0.00  0   A
+ATOM       27    O    O .  MET   A .   10 ?    8.442  -1.429  22.951 -2.55  0   A
+ATOM       38    C   CD .  GLU   A .   11 ?    7.340  -5.587  23.657  0.00  0   A
+ATOM       39    O  OE1 .  GLU   A .   11 ?    7.948  -5.643  24.768 -2.28  0   A
+ATOM       40    O  OE2 .  GLU   A .   11 ?    6.205  -5.064  23.520  0.00  0   A
+ATOM       41    N    N .  ARG   A .   12 ?   11.423  -3.357  23.765  0.00  0   A
+ATOM       46    C   CG .  ARG   A .   12 ?   11.949  -3.180  26.495  0.00  0   A
+ATOM      534    C   CA .  CYS   A .   78 ?    8.967   2.720  24.953  0.00  0   A
+ATOM      535    C    C .  CYS   A .   78 ?    8.643   3.375  26.285  0.00  0   A
+ATOM      536    O    O .  CYS   A .   78 ?    9.541   3.679  27.081  0.00  0   A
+ATOM      537    C   CB .  CYS   A .   78 ?   10.270   1.893  25.042  0.00  0   A
+ATOM      538    S   SG .  CYS   A .   78 ?   10.690   0.964  23.525  0.00  0   A
+ATOM      539    N    N .  THR   A .   79 ?    7.358   3.615  26.525  0.00  0   A
+ATOM      546    N    N .  ARG   A .   80 ?    5.851   2.435  28.620  0.00  0   A
+ATOM      547    C   CA .  ARG   A .   80 ?    5.160   1.679  29.664  0.00  0   A
+ATOM      548    C    C .  ARG   A .   80 ?    6.154   1.508  30.830  0.00  0   A
+ATOM      550    C   CB .  ARG   A .   80 ?    4.642   0.331  29.133  0.00  0   A
+ATOM      551    N    N .  GLU   A .   81 ?    7.225   0.743  30.598  0.00  0   A
+ATOM      552    C   CA .  GLU   A .   81 ?    8.283   0.586  31.600  0.00  0   A
+ATOM      553    C    C .  GLU   A .   81 ?    9.505   1.471  31.288  0.00  0   A
+ATOM      554    O    O .  GLU   A .   81 ?    9.803   1.727  30.115 -6.43  0   A
+ATOM      555    C   CB .  GLU   A .   81 ?    8.706  -0.883  31.688  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket61_vert.pqr b/tests/reference_output/123abc_out/pocket61_vert.pqr
new file mode 100644
index 00000000..5e0a80af
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket61_vert.pqr
@@ -0,0 +1,21 @@
+ATOM      1    O STP    61       7.793  -2.034  27.234    0.00     4.37
+ATOM      2    O STP    61       6.425  -2.251  26.494    0.00     4.10
+ATOM      3    O STP    61       6.483  -2.231  26.421    0.00     4.06
+ATOM      4    O STP    61       6.590  -2.192  26.539    0.00     4.11
+ATOM      5    O STP    61       7.569  -2.624  27.872    0.00     4.35
+ATOM      6    O STP    61       7.844  -2.467  27.733    0.00     4.35
+ATOM      7    O STP    61       7.794  -2.101  27.326    0.00     4.37
+ATOM      8    O STP    61       7.825  -1.968  27.235    0.00     4.36
+ATOM      9    O STP    61       8.364  -1.172  27.095    0.00     4.15
+ATOM     10    O STP    61       7.629  -0.409  27.141    0.00     3.67
+ATOM     11    O STP    61       7.955  -0.236  27.064    0.00     3.74
+ATOM     12    O STP    61       7.826  -1.173  27.009    0.00     4.11
+ATOM     13    O STP    61       8.043  -0.918  26.971    0.00     4.07
+ATOM     14    O STP    61       8.790  -0.952  27.373    0.00     3.96
+ATOM     15    O STP    61       9.015  -1.266  27.933    0.00     3.79
+ATOM     16    O STP    61       7.984  -0.180  27.091    0.00     3.70
+ATOM     17    O STP    61       8.407   0.050  27.371    0.00     3.51
+ATOM     18    O STP    61       7.949  -0.183  27.049    0.00     3.70
+ATOM     19    C STP    61       7.947  -0.115  26.966    0.00     3.62
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket62_atm.cif b/tests/reference_output/123abc_out/pocket62_atm.cif
new file mode 100644
index 00000000..ca149320
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket62_atm.cif
@@ -0,0 +1,59 @@
+data_pocket62_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    62:
+0  - Pocket Score                      : -0.1675
+1  - Drug Score                        : 0.0006
+2  - Number of alpha spheres           :    21
+3  - Mean alpha-sphere radius          : 4.0782
+4  - Mean alpha-sphere Solvent Acc.    : 0.5576
+5  - Mean B-factor of pocket residues  : 0.4179
+6  - Hydrophobicity Score              : 8.8889
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.4444
+9  - Pocket volume (Monte Carlo)       : 261.8434
+10  -Pocket volume (convex hull)       : 5.7636
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 8.0000
+13 - Number of apolar alpha sphere     :     9
+14 - Proportion of apolar alpha sphere : 0.4286
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2403    C  CD1 .  LEU   B .   46 ?   17.754  64.717  29.739  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2434    C   CB .  GLU   B .   52 ?   16.705  61.275  28.123  0.00  0   B
+ATOM     2388    C   CE .  LYS   B .   44 ?   18.651  62.752  36.130  0.00  0   B
+ATOM     2466    C  CD1 .  PHE   B .   56 ?   15.979  65.310  33.477  0.00  0   B
+ATOM     2393    O    O .  THR   B .   45 ?   20.453  66.175  33.081 -0.81  0   B
+ATOM     2464    C   CB .  PHE   B .   56 ?   14.106  64.546  31.972  0.00  0   B
+ATOM     2433    O    O .  GLU   B .   52 ?   14.238  62.376  29.128 -2.14  0   B
+ATOM     2455    C   CB .  GLU   B .   55 ?   12.690  59.522  30.777  0.00  0   B
+ATOM     3277    C   CG .  ARG   B .  159 ?   21.090  55.179  32.234  0.00  0   B
+ATOM     3257    O    O .  GLY   B .  156 ?   20.946  56.177  35.838 -1.88  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     2460    N    N .  PHE   B .   56 ?   12.605  62.618  31.714  0.00  0   B
+ATOM     2491    O  OE1 .  GLU   B .   59 ?   14.831  61.607  36.581  0.00  0   B
+ATOM     2461    C   CA .  PHE   B .   56 ?   13.136  63.583  32.663  0.00  0   B
+ATOM     2454    O    O .  GLU   B .   55 ?   11.608  61.345  33.284 -1.88  0   B
+ATOM     2453    C    C .  GLU   B .   55 ?   11.948  61.537  32.115  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket62_env_atm.cif b/tests/reference_output/123abc_out/pocket62_env_atm.cif
new file mode 100644
index 00000000..66334c2d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket62_env_atm.cif
@@ -0,0 +1,44 @@
+data_pocket62_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     2386    C   CG .  LYS   B .   44 ?   19.222  64.977  36.770  0.00  0   B
+ATOM     2388    C   CE .  LYS   B .   44 ?   18.651  62.752  36.130  0.00  0   B
+ATOM     2389    N   NZ .  LYS   B .   44 ?   17.801  61.554  36.438 -1.51  0   B
+ATOM     2393    O    O .  THR   B .   45 ?   20.453  66.175  33.081 -0.81  0   B
+ATOM     2403    C  CD1 .  LEU   B .   46 ?   17.754  64.717  29.739  0.00  0   B
+ATOM     2432    C    C .  GLU   B .   52 ?   14.498  62.505  27.930  0.00  0   B
+ATOM     2433    O    O .  GLU   B .   52 ?   14.238  62.376  29.128 -2.14  0   B
+ATOM     2434    C   CB .  GLU   B .   52 ?   16.705  61.275  28.123  0.00  0   B
+ATOM     2452    C   CA .  GLU   B .   55 ?   11.568  60.543  31.034  0.00  0   B
+ATOM     2453    C    C .  GLU   B .   55 ?   11.948  61.537  32.115  0.00  0   B
+ATOM     2454    O    O .  GLU   B .   55 ?   11.608  61.345  33.284 -1.88  0   B
+ATOM     2455    C   CB .  GLU   B .   55 ?   12.690  59.522  30.777  0.00  0   B
+ATOM     2456    C   CG .  GLU   B .   55 ?   12.379  58.477  29.682  0.00  0   B
+ATOM     2460    N    N .  PHE   B .   56 ?   12.605  62.618  31.714  0.00  0   B
+ATOM     2461    C   CA .  PHE   B .   56 ?   13.136  63.583  32.663  0.00  0   B
+ATOM     2464    C   CB .  PHE   B .   56 ?   14.106  64.546  31.972  0.00  0   B
+ATOM     2465    C   CG .  PHE   B .   56 ?   14.750  65.563  32.889  0.00  0   B
+ATOM     2466    C  CD1 .  PHE   B .   56 ?   15.979  65.310  33.477  0.00  0   B
+ATOM     2468    C  CE1 .  PHE   B .   56 ?   16.592  66.262  34.303  0.00  0   B
+ATOM     2491    O  OE1 .  GLU   B .   59 ?   14.831  61.607  36.581  0.00  0   B
+ATOM     3255    C   CA .  GLY   B .  156 ?   19.014  56.342  37.269  0.00  0   B
+ATOM     3256    C    C .  GLY   B .  156 ?   20.360  55.778  36.866  0.00  0   B
+ATOM     3257    O    O .  GLY   B .  156 ?   20.946  56.177  35.838 -1.88  0   B
+ATOM     3277    C   CG .  ARG   B .  159 ?   21.090  55.179  32.234  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket62_vert.pqr b/tests/reference_output/123abc_out/pocket62_vert.pqr
new file mode 100644
index 00000000..1d27974d
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket62_vert.pqr
@@ -0,0 +1,23 @@
+ATOM      1    C STP    62      18.057  61.218  32.181    0.00     4.28
+ATOM      2    C STP    62      17.125  61.448  32.296    0.00     4.20
+ATOM      3    C STP    62      17.458  61.703  32.414    0.00     4.04
+ATOM      4    C STP    62      18.645  63.270  32.729    0.00     3.44
+ATOM      5    C STP    62      16.864  61.597  32.149    0.00     4.04
+ATOM      6    C STP    62      16.817  61.334  32.341    0.00     4.22
+ATOM      7    C STP    62      16.792  61.671  32.038    0.00     3.94
+ATOM      8    O STP    62      16.512  60.711  32.402    0.00     4.32
+ATOM      9    O STP    62      16.735  61.252  32.354    0.00     4.23
+ATOM     10    C STP    62      17.397  58.615  32.355    0.00     5.05
+ATOM     11    O STP    62      17.665  58.194  33.205    0.00     4.66
+ATOM     12    O STP    62      16.406  60.804  32.464    0.00     4.28
+ATOM     13    O STP    62      16.120  60.708  32.757    0.00     4.13
+ATOM     14    O STP    62      16.121  60.745  32.765    0.00     4.12
+ATOM     15    O STP    62      16.161  61.726  33.241    0.00     3.60
+ATOM     16    C STP    62      16.484  61.452  32.695    0.00     3.97
+ATOM     17    O STP    62      16.579  61.158  32.419    0.00     4.22
+ATOM     18    O STP    62      16.419  60.875  32.466    0.00     4.26
+ATOM     19    O STP    62      14.894  60.181  33.399    0.00     3.49
+ATOM     20    O STP    62      15.411  60.597  33.059    0.00     3.71
+ATOM     21    O STP    62      15.137  60.828  33.232    0.00     3.45
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket63_atm.cif b/tests/reference_output/123abc_out/pocket63_atm.cif
new file mode 100644
index 00000000..86f9a7b1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket63_atm.cif
@@ -0,0 +1,82 @@
+data_pocket63_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    63:
+0  - Pocket Score                      : -0.1805
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    69
+3  - Mean alpha-sphere radius          : 4.1123
+4  - Mean alpha-sphere Solvent Acc.    : 0.5349
+5  - Mean B-factor of pocket residues  : 0.5574
+6  - Hydrophobicity Score              : 22.1875
+7  - Polarity Score                    :    10
+8  - Amino Acid based volume Score     : 4.6875
+9  - Pocket volume (Monte Carlo)       : 680.2093
+10  -Pocket volume (convex hull)       : 148.3307
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 6.0000
+13 - Number of apolar alpha sphere     :     7
+14 - Proportion of apolar alpha sphere : 0.1014
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6576    O    O .  THR   D .   45 ?   63.242  16.617  55.888 -2.55  0   D
+ATOM     6588    N    N .  LYS   D .   47 ?   63.948  17.986  60.414 -1.51  0   D
+ATOM     6586    C  CD1 .  LEU   D .   46 ?   61.481  14.690  59.255  0.00  0   D
+ATOM     6581    C   CA .  LEU   D .   46 ?   64.050  16.252  58.626  0.00  0   D
+ATOM     6591    O    O .  LYS   D .   47 ?   64.182  16.959  63.126 -0.40  0   D
+ATOM     6592    C   CB .  LYS   D .   47 ?   63.508  19.915  61.962  0.00  0   D
+ATOM     6598    N    N .  MET   D .   51 ?   59.884  14.683  65.188  0.00  0   D
+ATOM     6571    C   CE .  LYS   D .   44 ?   59.381  16.004  52.877  0.00  0   D
+ATOM     6639    C  CD1 .  PHE   D .   56 ?   61.210  12.973  55.978  0.00  0   D
+ATOM     6572    N   NZ .  LYS   D .   44 ?   57.996  15.644  52.375 -3.28  0   D
+ATOM     6664    O  OE1 .  GLU   D .   59 ?   57.674  12.906  52.458 -2.28  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+ATOM     6629    C   CG .  GLU   D .   55 ?   54.143  11.051  57.889  0.00  0   D
+ATOM     7451    N  NH1 .  ARG   D .  159 ?   55.717  17.236  60.005  0.00  0   D
+ATOM     7460    C  CD2 .  LEU   D .  160 ?   56.490  22.410  55.380  0.00  0   D
+ATOM     6606    O    O .  GLU   D .   52 ?   58.444  11.715  60.041 -0.40  0   D
+ATOM     6634    C   CA .  PHE   D .   56 ?   59.178  10.350  56.619  0.00  0   D
+ATOM     6633    N    N .  PHE   D .   56 ?   58.108  10.095  57.587  0.00  0   D
+ATOM     6437    C   CG .  GLU   D .   28 ?   63.244  21.380  57.283  0.00  0   D
+ATOM     6607    C   CB .  GLU   D .   52 ?   57.211  13.851  61.368  0.00  0   D
+ATOM     6603    N    N .  GLU   D .   52 ?   58.522  13.196  63.369  0.00  0   D
+ATOM     7459    C  CD1 .  LEU   D .  160 ?   56.024  21.949  52.936  0.00  0   D
+ATOM     7416    O    O .  PHE   D .  155 ?   55.635  19.113  51.089 -1.07  0   D
+ATOM     6419    O    O .  TYR   D .   26 ?   59.073  21.717  51.991 -1.07  0   D
+ATOM     6627    O    O .  GLU   D .   55 ?   56.504   9.379  56.126 -3.21  0   D
+ATOM     6626    C    C .  GLU   D .   55 ?   56.900   9.604  57.277  0.00  0   D
+ATOM     6432    N    N .  GLU   D .   28 ?   61.845  21.923  54.635  0.00  0   D
+ATOM     6435    O    O .  GLU   D .   28 ?   63.737  19.537  53.392  0.00  0   D
+ATOM     7452    N  NH2 .  ARG   D .  159 ?   54.441  15.325  59.768 -3.70  0   D
+ATOM     6630    C   CD .  GLU   D .   55 ?   52.863  10.284  58.185  0.00  0   D
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     6628    C   CB .  GLU   D .   55 ?   55.257  10.663  58.824  0.00  0   D
+ATOM     7427    O    O .  GLY   D .  156 ?   53.391  19.548  53.682 -5.36  0   D
+ATOM     7446    C   CB .  ARG   D .  159 ?   53.235  20.677  57.359  0.00  0   D
+ATOM     7448    C   CD .  ARG   D .  159 ?   53.527  18.842  59.055  0.00  0   D
+ATOM     6436    C   CB .  GLU   D .   28 ?   63.386  20.579  55.972  0.00  0   D
+ATOM     7450    C   CZ .  ARG   D .  159 ?   54.561  16.653  59.667  0.00  0   D
+ATOM     7447    C   CG .  ARG   D .  159 ?   52.749  19.291  57.777  0.00  0   D
+ATOM     7449    N   NE .  ARG   D .  159 ?   53.525  17.381  59.226  0.00  0   D
+ATOM     7441    O   OG .  SER   D .  158 ?   48.651  19.286  55.309 -0.54  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket63_env_atm.cif b/tests/reference_output/123abc_out/pocket63_env_atm.cif
new file mode 100644
index 00000000..dd73603b
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket63_env_atm.cif
@@ -0,0 +1,91 @@
+data_pocket63_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6418    C    C .  TYR   D .   26 ?   59.161  22.932  51.826  0.00  0   D
+ATOM     6419    O    O .  TYR   D .   26 ?   59.073  21.717  51.991 -1.07  0   D
+ATOM     6429    C   CA .  GLY   D .   27 ?   59.984  23.300  54.082  0.00  0   D
+ATOM     6430    C    C .  GLY   D .   27 ?   61.475  23.035  54.007  0.00  0   D
+ATOM     6432    N    N .  GLU   D .   28 ?   61.845  21.923  54.635  0.00  0   D
+ATOM     6433    C   CA .  GLU   D .   28 ?   63.225  21.471  54.714  0.00  0   D
+ATOM     6434    C    C .  GLU   D .   28 ?   63.629  20.752  53.419  0.00  0   D
+ATOM     6435    O    O .  GLU   D .   28 ?   63.737  19.537  53.392  0.00  0   D
+ATOM     6436    C   CB .  GLU   D .   28 ?   63.386  20.579  55.972  0.00  0   D
+ATOM     6437    C   CG .  GLU   D .   28 ?   63.244  21.380  57.283  0.00  0   D
+ATOM     6447    C  CG2 .  VAL   D .   29 ?   61.867  19.746  50.754  0.00  0   D
+ATOM     6569    C   CG .  LYS   D .   44 ?   61.806  16.127  52.262  0.00  0   D
+ATOM     6570    C   CD .  LYS   D .   44 ?   60.499  15.433  51.975  0.00  0   D
+ATOM     6571    C   CE .  LYS   D .   44 ?   59.381  16.004  52.877  0.00  0   D
+ATOM     6572    N   NZ .  LYS   D .   44 ?   57.996  15.644  52.375 -3.28  0   D
+ATOM     6575    C    C .  THR   D .   45 ?   64.442  16.516  56.190  0.00  0   D
+ATOM     6576    O    O .  THR   D .   45 ?   63.242  16.617  55.888 -2.55  0   D
+ATOM     6580    N    N .  LEU   D .   46 ?   64.881  16.402  57.443  0.00  0   D
+ATOM     6581    C   CA .  LEU   D .   46 ?   64.050  16.252  58.626  0.00  0   D
+ATOM     6582    C    C .  LEU   D .   46 ?   64.704  17.100  59.743  0.00  0   D
+ATOM     6584    C   CB .  LEU   D .   46 ?   64.014  14.752  58.976  0.00  0   D
+ATOM     6585    C   CG .  LEU   D .   46 ?   62.835  14.127  59.732  0.00  0   D
+ATOM     6586    C  CD1 .  LEU   D .   46 ?   61.481  14.690  59.255  0.00  0   D
+ATOM     6588    N    N .  LYS   D .   47 ?   63.948  17.986  60.414 -1.51  0   D
+ATOM     6589    C   CA .  LYS   D .   47 ?   64.474  18.789  61.572  0.00  0   D
+ATOM     6590    C    C .  LYS   D .   47 ?   64.840  17.967  62.827  0.00  0   D
+ATOM     6591    O    O .  LYS   D .   47 ?   64.182  16.959  63.126 -0.40  0   D
+ATOM     6592    C   CB .  LYS   D .   47 ?   63.508  19.915  61.962  0.00  0   D
+ATOM     6598    N    N .  MET   D .   51 ?   59.884  14.683  65.188  0.00  0   D
+ATOM     6600    C    C .  MET   D .   51 ?   58.059  13.068  64.616  0.00  0   D
+ATOM     6603    N    N .  GLU   D .   52 ?   58.522  13.196  63.369  0.00  0   D
+ATOM     6604    C   CA .  GLU   D .   52 ?   57.807  12.680  62.181  0.00  0   D
+ATOM     6605    C    C .  GLU   D .   52 ?   58.639  11.735  61.266  0.00  0   D
+ATOM     6606    O    O .  GLU   D .   52 ?   58.444  11.715  60.041 -0.40  0   D
+ATOM     6607    C   CB .  GLU   D .   52 ?   57.211  13.851  61.368  0.00  0   D
+ATOM     6625    C   CA .  GLU   D .   55 ?   55.965   9.354  58.454  0.00  0   D
+ATOM     6626    C    C .  GLU   D .   55 ?   56.900   9.604  57.277  0.00  0   D
+ATOM     6627    O    O .  GLU   D .   55 ?   56.504   9.379  56.126 -3.21  0   D
+ATOM     6628    C   CB .  GLU   D .   55 ?   55.257  10.663  58.824  0.00  0   D
+ATOM     6629    C   CG .  GLU   D .   55 ?   54.143  11.051  57.889  0.00  0   D
+ATOM     6630    C   CD .  GLU   D .   55 ?   52.863  10.284  58.185  0.00  0   D
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     6632    O  OE2 .  GLU   D .   55 ?   52.704   9.861  59.365 -0.81  0   D
+ATOM     6633    N    N .  PHE   D .   56 ?   58.108  10.095  57.587  0.00  0   D
+ATOM     6634    C   CA .  PHE   D .   56 ?   59.178  10.350  56.619  0.00  0   D
+ATOM     6637    C   CB .  PHE   D .   56 ?   60.374  10.992  57.327  0.00  0   D
+ATOM     6638    C   CG .  PHE   D .   56 ?   61.381  11.647  56.398  0.00  0   D
+ATOM     6639    C  CD1 .  PHE   D .   56 ?   61.210  12.973  55.978  0.00  0   D
+ATOM     6641    C  CE1 .  PHE   D .   56 ?   62.145  13.580  55.166  0.00  0   D
+ATOM     6661    C   CB .  GLU   D .   59 ?   57.413   9.994  52.562  0.00  0   D
+ATOM     6663    C   CD .  GLU   D .   59 ?   57.497  12.310  51.368  0.00  0   D
+ATOM     6664    O  OE1 .  GLU   D .   59 ?   57.674  12.906  52.458 -2.28  0   D
+ATOM     7415    C    C .  PHE   D .  155 ?   54.936  18.484  50.300  0.00  0   D
+ATOM     7416    O    O .  PHE   D .  155 ?   55.635  19.113  51.089 -1.07  0   D
+ATOM     7424    N    N .  GLY   D .  156 ?   53.836  17.822  50.662  0.00  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+ATOM     7426    C    C .  GLY   D .  156 ?   53.046  19.182  52.520  0.00  0   D
+ATOM     7427    O    O .  GLY   D .  156 ?   53.391  19.548  53.682 -5.36  0   D
+ATOM     7440    C   CB .  SER   D .  158 ?   48.421  20.274  54.332  0.00  0   D
+ATOM     7441    O   OG .  SER   D .  158 ?   48.651  19.286  55.309 -0.54  0   D
+ATOM     7442    N    N .  ARG   D .  159 ?   51.293  21.161  55.940  0.00  0   D
+ATOM     7446    C   CB .  ARG   D .  159 ?   53.235  20.677  57.359  0.00  0   D
+ATOM     7447    C   CG .  ARG   D .  159 ?   52.749  19.291  57.777  0.00  0   D
+ATOM     7448    C   CD .  ARG   D .  159 ?   53.527  18.842  59.055  0.00  0   D
+ATOM     7449    N   NE .  ARG   D .  159 ?   53.525  17.381  59.226  0.00  0   D
+ATOM     7450    C   CZ .  ARG   D .  159 ?   54.561  16.653  59.667  0.00  0   D
+ATOM     7451    N  NH1 .  ARG   D .  159 ?   55.717  17.236  60.005  0.00  0   D
+ATOM     7452    N  NH2 .  ARG   D .  159 ?   54.441  15.325  59.768 -3.70  0   D
+ATOM     7458    C   CG .  LEU   D .  160 ?   55.504  22.538  54.227  0.00  0   D
+ATOM     7459    C  CD1 .  LEU   D .  160 ?   56.024  21.949  52.936  0.00  0   D
+ATOM     7460    C  CD2 .  LEU   D .  160 ?   56.490  22.410  55.380  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket63_vert.pqr b/tests/reference_output/123abc_out/pocket63_vert.pqr
new file mode 100644
index 00000000..fcf58d71
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket63_vert.pqr
@@ -0,0 +1,71 @@
+ATOM      1    O STP    63      60.943  18.207  58.291    0.00     3.69
+ATOM      2    O STP    63      60.203  17.426  62.086    0.00     4.14
+ATOM      3    O STP    63      60.192  17.427  62.093    0.00     4.15
+ATOM      4    C STP    63      59.675  16.231  56.497    0.00     3.64
+ATOM      5    O STP    63      57.964  14.359  55.676    0.00     3.54
+ATOM      6    O STP    63      54.543  14.747  55.231    0.00     4.57
+ATOM      7    O STP    63      59.669  17.702  61.952    0.00     4.43
+ATOM      8    O STP    63      59.742  18.122  61.087    0.00     4.26
+ATOM      9    O STP    63      59.035  17.720  57.015    0.00     4.49
+ATOM     10    O STP    63      56.928  18.072  55.871    0.00     4.39
+ATOM     11    O STP    63      57.801  14.814  57.395    0.00     4.13
+ATOM     12    C STP    63      58.132  15.710  56.898    0.00     4.22
+ATOM     13    O STP    63      57.168  14.050  56.481    0.00     4.21
+ATOM     14    O STP    63      57.717  13.754  57.010    0.00     3.73
+ATOM     15    O STP    63      60.553  18.509  58.260    0.00     4.05
+ATOM     16    O STP    63      59.545  18.642  57.809    0.00     4.63
+ATOM     17    O STP    63      59.785  18.882  58.837    0.00     4.54
+ATOM     18    O STP    63      59.705  19.429  59.448    0.00     4.58
+ATOM     19    O STP    63      59.793  16.206  61.984    0.00     3.55
+ATOM     20    O STP    63      59.526  17.389  61.913    0.00     4.26
+ATOM     21    O STP    63      57.803  14.815  57.410    0.00     4.12
+ATOM     22    C STP    63      57.217  18.685  54.634    0.00     3.87
+ATOM     23    O STP    63      57.256  18.708  54.511    0.00     3.81
+ATOM     24    O STP    63      57.048  18.629  54.677    0.00     3.89
+ATOM     25    C STP    63      57.946  19.099  54.417    0.00     3.74
+ATOM     26    O STP    63      57.788  19.015  53.928    0.00     3.56
+ATOM     27    O STP    63      56.597  13.079  55.997    0.00     3.70
+ATOM     28    O STP    63      56.580  12.989  56.060    0.00     3.61
+ATOM     29    O STP    63      56.872  12.811  55.827    0.00     3.46
+ATOM     30    O STP    63      60.653  18.652  54.750    0.00     3.48
+ATOM     31    O STP    63      58.920  19.261  55.126    0.00     3.99
+ATOM     32    O STP    63      57.763  14.796  57.405    0.00     4.11
+ATOM     33    O STP    63      51.545  13.838  57.785    0.00     3.81
+ATOM     34    O STP    63      54.544  14.750  55.235    0.00     4.57
+ATOM     35    O STP    63      57.768  14.798  57.367    0.00     4.14
+ATOM     36    O STP    63      54.561  14.746  55.243    0.00     4.56
+ATOM     37    O STP    63      56.850  13.805  57.018    0.00     3.96
+ATOM     38    O STP    63      56.882  13.795  57.097    0.00     3.93
+ATOM     39    O STP    63      57.233  14.162  56.807    0.00     4.23
+ATOM     40    O STP    63      57.160  14.478  56.481    0.00     4.35
+ATOM     41    O STP    63      56.865  14.033  56.497    0.00     4.27
+ATOM     42    O STP    63      57.094  14.170  56.553    0.00     4.33
+ATOM     43    O STP    63      57.441  15.029  56.639    0.00     4.34
+ATOM     44    O STP    63      57.475  15.080  56.669    0.00     4.34
+ATOM     45    O STP    63      57.419  15.122  56.633    0.00     4.33
+ATOM     46    O STP    63      56.899  18.069  55.863    0.00     4.39
+ATOM     47    O STP    63      57.033  18.621  54.685    0.00     3.89
+ATOM     48    O STP    63      57.029  18.629  54.681    0.00     3.88
+ATOM     49    C STP    63      56.519  19.104  56.957    0.00     3.66
+ATOM     50    O STP    63      56.406  18.418  56.172    0.00     4.07
+ATOM     51    O STP    63      59.435  18.704  57.598    0.00     4.67
+ATOM     52    O STP    63      59.093  18.729  56.969    0.00     4.78
+ATOM     53    C STP    63      59.213  19.266  57.230    0.00     4.55
+ATOM     54    O STP    63      56.866  15.522  56.384    0.00     4.17
+ATOM     55    O STP    63      56.171  17.225  55.822    0.00     4.21
+ATOM     56    O STP    63      54.932  15.626  55.459    0.00     4.35
+ATOM     57    O STP    63      55.174  16.156  55.500    0.00     4.24
+ATOM     58    O STP    63      55.906  17.612  56.061    0.00     3.97
+ATOM     59    C STP    63      56.323  18.418  56.249    0.00     3.98
+ATOM     60    O STP    63      56.354  18.386  56.179    0.00     4.05
+ATOM     61    O STP    63      55.819  17.780  56.332    0.00     3.71
+ATOM     62    O STP    63      55.900  17.617  56.073    0.00     3.95
+ATOM     63    O STP    63      54.763  15.644  55.489    0.00     4.30
+ATOM     64    O STP    63      55.109  16.149  55.509    0.00     4.22
+ATOM     65    O STP    63      53.258  16.149  55.554    0.00     3.88
+ATOM     66    O STP    63      55.898  17.605  56.059    0.00     3.96
+ATOM     67    O STP    63      52.786  14.762  55.486    0.00     4.62
+ATOM     68    O STP    63      51.712  14.491  56.273    0.00     4.51
+ATOM     69    O STP    63      51.458  16.436  55.290    0.00     4.00
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket64_atm.cif b/tests/reference_output/123abc_out/pocket64_atm.cif
new file mode 100644
index 00000000..560a1134
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket64_atm.cif
@@ -0,0 +1,71 @@
+data_pocket64_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    64:
+0  - Pocket Score                      : -0.2041
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    38
+3  - Mean alpha-sphere radius          : 4.0354
+4  - Mean alpha-sphere Solvent Acc.    : 0.5366
+5  - Mean B-factor of pocket residues  : 0.3189
+6  - Hydrophobicity Score              : 10.1333
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.1333
+9  - Pocket volume (Monte Carlo)       : 592.8429
+10  -Pocket volume (convex hull)       : 73.0035
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 7.0000
+13 - Number of apolar alpha sphere     :     8
+14 - Proportion of apolar alpha sphere : 0.2105
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7276    C   CB .  ASP   D .  136 ?   47.292  17.288  48.446  0.00  0   D
+ATOM     7277    C   CG .  ASP   D .  136 ?   47.376  18.798  48.608  0.00  0   D
+ATOM     7569    C   CD .  PRO   D .  175 ?   43.515  20.615  51.141  0.00  0   D
+ATOM     7279    O  OD2 .  ASP   D .  136 ?   48.278  19.214  49.376 -3.21  0   D
+ATOM     7265    C   CB .  ARG   D .  135 ?   45.681  12.894  49.537  0.00  0   D
+ATOM     7254    O    O .  HIS   D .  134 ?   47.812  12.555  47.804  0.00  0   D
+ATOM     7412    O  OD2 .  ASP   D .  154 ?   51.451  13.986  48.870 -1.62  0   D
+ATOM     7666    O  OD1 .  ASN   D .  187 ?   38.978  12.799  57.832 -1.88  0   D
+ATOM     7542    C   CB .  ALA   D .  172 ?   41.708  17.662  59.189  0.00  0   D
+ATOM     7561    C  CE2 .  PHE   D .  174 ?   41.855  16.760  55.457  0.00  0   D
+ATOM     7562    C   CZ .  PHE   D .  174 ?   40.693  16.491  56.165  0.00  0   D
+ATOM     7559    C  CD2 .  PHE   D .  174 ?   41.921  17.961  54.689  0.00  0   D
+ATOM     7683    C   CZ .  PHE   D .  189 ?   40.701  14.667  52.233  0.00  0   D
+ATOM     7264    O    O .  ARG   D .  135 ?   44.463  15.556  48.886 -7.50  0   D
+ATOM     7682    C  CE2 .  PHE   D .  189 ?   41.053  14.469  50.857  0.00  0   D
+ATOM     7441    O   OG .  SER   D .  158 ?   48.651  19.286  55.309 -0.54  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+ATOM     7411    O  OD1 .  ASP   D .  154 ?   51.809  16.053  48.830 -4.29  0   D
+ATOM     7428    N    N .  LEU   D .  157 ?   52.399  19.949  51.632  0.00  0   D
+ATOM     7426    C    C .  GLY   D .  156 ?   53.046  19.182  52.520  0.00  0   D
+ATOM     7667    N  ND2 .  ASN   D .  187 ?   39.199  12.492  55.618 -0.84  0   D
+ATOM     7270    N  NH1 .  ARG   D .  135 ?   44.258  10.420  54.111  0.00  0   D
+ATOM     7681    C  CE1 .  PHE   D .  189 ?   40.445  13.584  53.046  0.00  0   D
+ATOM     7436    N    N .  SER   D .  158 ?   50.571  20.997  53.389  0.00  0   D
+ATOM     7440    C   CB .  SER   D .  158 ?   48.421  20.274  54.332  0.00  0   D
+ATOM     7267    C   CD .  ARG   D .  135 ?   45.089  11.571  51.558  0.00  0   D
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     7546    O    O .  LYS   D .  173 ?   44.317  19.437  55.375  0.00  0   D
+ATOM     7504    C  CE2 .  TYR   D .  166 ?   46.968  21.538  51.221  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket64_env_atm.cif b/tests/reference_output/123abc_out/pocket64_env_atm.cif
new file mode 100644
index 00000000..59fc332c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket64_env_atm.cif
@@ -0,0 +1,75 @@
+data_pocket64_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     6630    C   CD .  GLU   D .   55 ?   52.863  10.284  58.185  0.00  0   D
+ATOM     6631    O  OE1 .  GLU   D .   55 ?   52.035  10.097  57.244  0.00  0   D
+ATOM     7254    O    O .  HIS   D .  134 ?   47.812  12.555  47.804  0.00  0   D
+ATOM     7262    C   CA .  ARG   D .  135 ?   45.099  13.361  48.191  0.00  0   D
+ATOM     7263    C    C .  ARG   D .  135 ?   45.194  14.890  48.167  0.00  0   D
+ATOM     7264    O    O .  ARG   D .  135 ?   44.463  15.556  48.886 -7.50  0   D
+ATOM     7265    C   CB .  ARG   D .  135 ?   45.681  12.894  49.537  0.00  0   D
+ATOM     7266    C   CG .  ARG   D .  135 ?   44.950  11.770  50.085  0.00  0   D
+ATOM     7267    C   CD .  ARG   D .  135 ?   45.089  11.571  51.558  0.00  0   D
+ATOM     7268    N   NE .  ARG   D .  135 ?   44.252  10.372  51.779  0.00  0   D
+ATOM     7269    C   CZ .  ARG   D .  135 ?   43.874   9.859  52.955  0.00  0   D
+ATOM     7270    N  NH1 .  ARG   D .  135 ?   44.258  10.420  54.111  0.00  0   D
+ATOM     7272    N    N .  ASP   D .  136 ?   46.119  15.440  47.397  0.00  0   D
+ATOM     7273    C   CA .  ASP   D .  136 ?   46.293  16.865  47.367  0.00  0   D
+ATOM     7276    C   CB .  ASP   D .  136 ?   47.292  17.288  48.446  0.00  0   D
+ATOM     7277    C   CG .  ASP   D .  136 ?   47.376  18.798  48.608  0.00  0   D
+ATOM     7278    O  OD1 .  ASP   D .  136 ?   46.519  19.552  48.035  0.00  0   D
+ATOM     7279    O  OD2 .  ASP   D .  136 ?   48.278  19.214  49.376 -3.21  0   D
+ATOM     7410    C   CG .  ASP   D .  154 ?   51.982  14.931  48.357  0.00  0   D
+ATOM     7411    O  OD1 .  ASP   D .  154 ?   51.809  16.053  48.830 -4.29  0   D
+ATOM     7412    O  OD2 .  ASP   D .  154 ?   51.451  13.986  48.870 -1.62  0   D
+ATOM     7424    N    N .  GLY   D .  156 ?   53.836  17.822  50.662  0.00  0   D
+ATOM     7425    C   CA .  GLY   D .  156 ?   53.352  17.790  52.036  0.00  0   D
+ATOM     7426    C    C .  GLY   D .  156 ?   53.046  19.182  52.520  0.00  0   D
+ATOM     7427    O    O .  GLY   D .  156 ?   53.391  19.548  53.682 -5.36  0   D
+ATOM     7428    N    N .  LEU   D .  157 ?   52.399  19.949  51.632  0.00  0   D
+ATOM     7429    C   CA .  LEU   D .  157 ?   52.293  21.405  51.738  0.00  0   D
+ATOM     7430    C    C .  LEU   D .  157 ?   51.417  21.895  52.875  0.00  0   D
+ATOM     7436    N    N .  SER   D .  158 ?   50.571  20.997  53.389  0.00  0   D
+ATOM     7437    C   CA .  SER   D .  158 ?   49.509  21.342  54.321  0.00  0   D
+ATOM     7440    C   CB .  SER   D .  158 ?   48.421  20.274  54.332  0.00  0   D
+ATOM     7441    O   OG .  SER   D .  158 ?   48.651  19.286  55.309 -0.54  0   D
+ATOM     7502    C  CD2 .  TYR   D .  166 ?   46.352  22.188  52.308  0.00  0   D
+ATOM     7504    C  CE2 .  TYR   D .  166 ?   46.968  21.538  51.221  0.00  0   D
+ATOM     7539    C   CA .  ALA   D .  172 ?   42.783  18.419  59.903  0.00  0   D
+ATOM     7542    C   CB .  ALA   D .  172 ?   41.708  17.662  59.189  0.00  0   D
+ATOM     7546    O    O .  LYS   D .  173 ?   44.317  19.437  55.375  0.00  0   D
+ATOM     7553    C   CA .  PHE   D .  174 ?   42.370  20.808  53.897  0.00  0   D
+ATOM     7556    C   CB .  PHE   D .  174 ?   40.965  20.182  53.857  0.00  0   D
+ATOM     7557    C   CG .  PHE   D .  174 ?   40.847  18.885  54.646  0.00  0   D
+ATOM     7559    C  CD2 .  PHE   D .  174 ?   41.921  17.961  54.689  0.00  0   D
+ATOM     7561    C  CE2 .  PHE   D .  174 ?   41.855  16.760  55.457  0.00  0   D
+ATOM     7562    C   CZ .  PHE   D .  174 ?   40.693  16.491  56.165  0.00  0   D
+ATOM     7568    C   CG .  PRO   D .  175 ?   43.636  20.914  49.650  0.00  0   D
+ATOM     7569    C   CD .  PRO   D .  175 ?   43.515  20.615  51.141  0.00  0   D
+ATOM     7606    O  OG1 .  THR   D .  179 ?   40.025  19.814  49.696 -3.21  0   D
+ATOM     7665    C   CG .  ASN   D .  187 ?   38.470  12.625  56.724  0.00  0   D
+ATOM     7666    O  OD1 .  ASN   D .  187 ?   38.978  12.799  57.832 -1.88  0   D
+ATOM     7667    N  ND2 .  ASN   D .  187 ?   39.199  12.492  55.618 -0.84  0   D
+ATOM     7678    C   CG .  PHE   D .  189 ?   40.884  12.092  51.168  0.00  0   D
+ATOM     7679    C  CD1 .  PHE   D .  189 ?   40.499  12.295  52.502  0.00  0   D
+ATOM     7680    C  CD2 .  PHE   D .  189 ?   41.136  13.191  50.351  0.00  0   D
+ATOM     7681    C  CE1 .  PHE   D .  189 ?   40.445  13.584  53.046  0.00  0   D
+ATOM     7682    C  CE2 .  PHE   D .  189 ?   41.053  14.469  50.857  0.00  0   D
+ATOM     7683    C   CZ .  PHE   D .  189 ?   40.701  14.667  52.233  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket64_vert.pqr b/tests/reference_output/123abc_out/pocket64_vert.pqr
new file mode 100644
index 00000000..7e9a0ea6
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket64_vert.pqr
@@ -0,0 +1,40 @@
+ATOM      1    C STP    64      45.887  17.757  51.947    0.00     3.80
+ATOM      2    O STP    64      48.462  14.714  50.391    0.00     3.43
+ATOM      3    C STP    64      43.498  13.523  58.282    0.00     4.60
+ATOM      4    C STP    64      44.368  15.726  52.731    0.00     3.85
+ATOM      5    C STP    64      42.992  17.235  51.503    0.00     3.44
+ATOM      6    O STP    64      46.835  15.908  52.795    0.00     4.59
+ATOM      7    O STP    64      49.350  16.303  52.323    0.00     4.28
+ATOM      8    O STP    64      49.038  15.950  52.346    0.00     4.48
+ATOM      9    O STP    64      49.914  17.687  52.500    0.00     3.47
+ATOM     10    O STP    64      49.387  15.483  52.749    0.00     4.64
+ATOM     11    O STP    64      48.920  15.559  52.484    0.00     4.68
+ATOM     12    O STP    64      43.058  13.108  57.057    0.00     4.16
+ATOM     13    O STP    64      42.755  13.251  55.843    0.00     3.64
+ATOM     14    O STP    64      42.775  13.282  57.005    0.00     3.92
+ATOM     15    O STP    64      49.934  17.737  52.528    0.00     3.43
+ATOM     16    O STP    64      46.769  17.050  52.476    0.00     4.07
+ATOM     17    O STP    64      49.707  17.864  52.217    0.00     3.45
+ATOM     18    O STP    64      49.850  17.734  52.443    0.00     3.47
+ATOM     19    O STP    64      49.726  17.563  52.281    0.00     3.64
+ATOM     20    O STP    64      49.720  17.548  52.284    0.00     3.65
+ATOM     21    O STP    64      49.745  17.576  52.307    0.00     3.62
+ATOM     22    O STP    64      49.475  13.910  54.083    0.00     5.58
+ATOM     23    C STP    64      43.975  14.103  54.008    0.00     3.70
+ATOM     24    C STP    64      43.976  14.226  53.845    0.00     3.68
+ATOM     25    O STP    64      46.375  15.788  53.165    0.00     4.69
+ATOM     26    C STP    64      44.611  15.333  52.899    0.00     4.02
+ATOM     27    C STP    64      44.226  14.906  52.353    0.00     3.54
+ATOM     28    O STP    64      45.391  15.908  53.103    0.00     4.33
+ATOM     29    O STP    64      44.812  17.217  52.307    0.00     3.82
+ATOM     30    O STP    64      46.349  16.668  52.670    0.00     4.37
+ATOM     31    O STP    64      46.361  17.038  52.560    0.00     4.23
+ATOM     32    O STP    64      45.611  15.709  53.227    0.00     4.49
+ATOM     33    O STP    64      46.327  15.797  53.190    0.00     4.70
+ATOM     34    O STP    64      45.793  17.455  52.187    0.00     4.03
+ATOM     35    O STP    64      46.058  17.929  52.269    0.00     3.87
+ATOM     36    O STP    64      46.114  17.932  52.306    0.00     3.86
+ATOM     37    O STP    64      45.938  17.607  52.202    0.00     4.01
+ATOM     38    O STP    64      46.269  17.328  52.431    0.00     4.11
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket65_atm.cif b/tests/reference_output/123abc_out/pocket65_atm.cif
new file mode 100644
index 00000000..e966a42e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket65_atm.cif
@@ -0,0 +1,85 @@
+data_pocket65_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    65:
+0  - Pocket Score                      : -0.2311
+1  - Drug Score                        : 0.0032
+2  - Number of alpha spheres           :    53
+3  - Mean alpha-sphere radius          : 4.0023
+4  - Mean alpha-sphere Solvent Acc.    : 0.5610
+5  - Mean B-factor of pocket residues  : 0.2834
+6  - Hydrophobicity Score              : 44.6429
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.9286
+9  - Pocket volume (Monte Carlo)       : 835.2600
+10  -Pocket volume (convex hull)       : 207.1836
+11 - Charge Score                      :     1
+12 - Local hydrophobic density Score   : 22.9655
+13 - Number of apolar alpha sphere     :    29
+14 - Proportion of apolar alpha sphere : 0.5472
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5555    C    C .  TYR   C .  186 ?   36.690  62.164   5.455  0.00  0   C
+ATOM     5554    C   CA .  TYR   C .  186 ?   35.216  61.909   5.709  0.00  0   C
+ATOM     5556    O    O .  TYR   C .  186 ?   37.064  63.238   5.005 -3.35  0   C
+ATOM     5551    O    O .  ALA   C .  185 ?   34.023  59.643   4.457  0.00  0   C
+ATOM     5569    C   CB .  ASN   C .  187 ?   39.472  61.643   4.370  0.00  0   C
+ATOM     5565    N    N .  ASN   C .  187 ?   37.528  61.173   5.743  0.00  0   C
+ATOM     5552    C   CB .  ALA   C .  185 ?   32.614  58.824   7.353  0.00  0   C
+ATOM     5848    C  CE2 .  TYR   C .  222 ?   29.616  54.797   9.327  0.00  0   C
+ATOM     5849    C   CZ .  TYR   C .  222 ?   30.448  55.879   9.551  0.00  0   C
+ATOM     5850    O   OH .  TYR   C .  222 ?   29.907  57.157   9.562 -7.50  0   C
+ATOM     5846    C  CD2 .  TYR   C .  222 ?   30.134  53.531   9.319  0.00  0   C
+ATOM     5847    C  CE1 .  TYR   C .  222 ?   31.812  55.701   9.755  0.00  0   C
+ATOM     5544    C   CB .  LEU   C .  184 ?   36.147  55.258   8.676  0.00  0   C
+ATOM     5843    C   CB .  TYR   C .  222 ?   32.068  51.912   9.592  0.00  0   C
+ATOM     5845    C  CD1 .  TYR   C .  222 ?   32.330  54.410   9.776  0.00  0   C
+ATOM     5844    C   CG .  TYR   C .  222 ?   31.509  53.308   9.555  0.00  0   C
+ATOM     5437    O    O .  ALA   C .  170 ?   41.960  55.993  -2.465 -3.35  0   C
+ATOM     5427    O    O .  HIS   C .  169 ?   41.255  54.138   0.152 -3.21  0   C
+ATOM     5571    O  OD1 .  ASN   C .  187 ?   41.266  60.244   3.646  0.00  0   C
+ATOM     5438    C   CB .  ALA   C .  170 ?   39.482  54.675  -2.780  0.00  0   C
+ATOM     5543    O    O .  LEU   C .  184 ?   35.882  56.783   5.753  0.00  0   C
+ATOM     5429    C   CG .  HIS   C .  169 ?   38.300  52.290   0.934  0.00  0   C
+ATOM     5432    C  CE1 .  HIS   C .  169 ?   36.623  53.461   0.107  0.00  0   C
+ATOM     5433    N  NE2 .  HIS   C .  169 ?   36.360  52.179  -0.084  0.00  0   C
+ATOM     5431    C  CD2 .  HIS   C .  169 ?   37.399  51.426   0.410  0.00  0   C
+ATOM     5547    C  CD2 .  LEU   C .  184 ?   38.134  53.757   8.316  0.00  0   C
+ATOM     5546    C  CD1 .  LEU   C .  184 ?   36.378  53.134  10.101  0.00  0   C
+ATOM     5482    C  CD1 .  ILE   C .  176 ?   38.538  48.769   7.205  0.00  0   C
+ATOM     5418    C  CG2 .  THR   C .  167 ?   40.786  47.601   4.142  0.00  0   C
+ATOM     5428    C   CB .  HIS   C .  169 ?   39.624  52.051   1.588  0.00  0   C
+ATOM     5415    O    O .  THR   C .  167 ?   43.173  50.178   4.170 -1.07  0   C
+ATOM     5480    C  CG1 .  ILE   C .  176 ?   39.303  49.763   8.075  0.00  0   C
+ATOM     5430    N  ND1 .  HIS   C .  169 ?   37.799  53.557   0.704 -6.98  0   C
+ATOM     5465    C  CE1 .  PHE   C .  174 ?   41.828  56.413   4.705  0.00  0   C
+ATOM     5461    C   CB .  PHE   C .  174 ?   42.573  53.406   6.977  0.00  0   C
+ATOM     5549    C   CA .  ALA   C .  185 ?   33.785  58.424   6.536  0.00  0   C
+ATOM     5537    O    O .  SER   C .  183 ?   38.632  58.564   7.460  0.00  0   C
+ATOM     5812    O    O .  LEU   C .  218 ?   34.990  46.760   8.549 -0.40  0   C
+ATOM     5839    N    N .  TYR   C .  222 ?   32.471  49.895  10.940  0.00  0   C
+ATOM     5481    C  CG2 .  ILE   C .  176 ?   37.818  49.391  10.093  0.00  0   C
+ATOM     5463    C  CD1 .  PHE   C .  174 ?   41.685  55.162   5.370  0.00  0   C
+ATOM     5820    O    O .  SER   C .  219 ?   31.438  46.741   7.340  0.00  0   C
+ATOM     5447    C   CB .  ALA   C .  172 ?   43.707  55.922   1.871  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket65_env_atm.cif b/tests/reference_output/123abc_out/pocket65_env_atm.cif
new file mode 100644
index 00000000..0d8af93e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket65_env_atm.cif
@@ -0,0 +1,93 @@
+data_pocket65_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5413    C   CA .  THR   C .  167 ?   43.149  47.896   4.875  0.00  0   C
+ATOM     5414    C    C .  THR   C .  167 ?   43.270  48.993   3.854  0.00  0   C
+ATOM     5415    O    O .  THR   C .  167 ?   43.173  50.178   4.170 -1.07  0   C
+ATOM     5416    C   CB .  THR   C .  167 ?   41.675  47.792   5.305  0.00  0   C
+ATOM     5418    C  CG2 .  THR   C .  167 ?   40.786  47.601   4.142  0.00  0   C
+ATOM     5421    C    C .  ALA   C .  168 ?   42.172  49.953   1.162  0.00  0   C
+ATOM     5422    O    O .  ALA   C .  168 ?   41.262  49.137   0.941  0.00  0   C
+ATOM     5424    N    N .  HIS   C .  169 ?   41.964  51.270   1.200  0.00  0   C
+ATOM     5425    C   CA .  HIS   C .  169 ?   40.747  51.818   0.587  0.00  0   C
+ATOM     5426    C    C .  HIS   C .  169 ?   40.939  53.044  -0.321  0.00  0   C
+ATOM     5427    O    O .  HIS   C .  169 ?   41.255  54.138   0.152 -3.21  0   C
+ATOM     5428    C   CB .  HIS   C .  169 ?   39.624  52.051   1.588  0.00  0   C
+ATOM     5429    C   CG .  HIS   C .  169 ?   38.300  52.290   0.934  0.00  0   C
+ATOM     5430    N  ND1 .  HIS   C .  169 ?   37.799  53.557   0.704 -6.98  0   C
+ATOM     5431    C  CD2 .  HIS   C .  169 ?   37.399  51.426   0.410  0.00  0   C
+ATOM     5432    C  CE1 .  HIS   C .  169 ?   36.623  53.461   0.107  0.00  0   C
+ATOM     5433    N  NE2 .  HIS   C .  169 ?   36.360  52.179  -0.084  0.00  0   C
+ATOM     5435    C   CA .  ALA   C .  170 ?   40.811  53.860  -2.658  0.00  0   C
+ATOM     5436    C    C .  ALA   C .  170 ?   42.060  54.762  -2.554  0.00  0   C
+ATOM     5437    O    O .  ALA   C .  170 ?   41.960  55.993  -2.465 -3.35  0   C
+ATOM     5438    C   CB .  ALA   C .  170 ?   39.482  54.675  -2.780  0.00  0   C
+ATOM     5443    N    N .  ALA   C .  172 ?   44.284  54.909  -0.234  0.00  0   C
+ATOM     5447    C   CB .  ALA   C .  172 ?   43.707  55.922   1.871  0.00  0   C
+ATOM     5457    N    N .  PHE   C .  174 ?   44.371  52.231   5.772  0.00  0   C
+ATOM     5458    C   CA .  PHE   C .  174 ?   43.926  52.662   7.080  0.00  0   C
+ATOM     5460    O    O .  PHE   C .  174 ?   43.499  50.404   7.570  0.00  0   C
+ATOM     5461    C   CB .  PHE   C .  174 ?   42.573  53.406   6.977  0.00  0   C
+ATOM     5462    C   CG .  PHE   C .  174 ?   42.677  54.742   6.269  0.00  0   C
+ATOM     5463    C  CD1 .  PHE   C .  174 ?   41.685  55.162   5.370  0.00  0   C
+ATOM     5465    C  CE1 .  PHE   C .  174 ?   41.828  56.413   4.705  0.00  0   C
+ATOM     5467    C   CZ .  PHE   C .  174 ?   42.999  57.240   4.939  0.00  0   C
+ATOM     5479    C   CB .  ILE   C .  176 ?   39.278  49.355   9.552  0.00  0   C
+ATOM     5480    C  CG1 .  ILE   C .  176 ?   39.303  49.763   8.075  0.00  0   C
+ATOM     5481    C  CG2 .  ILE   C .  176 ?   37.818  49.391  10.093  0.00  0   C
+ATOM     5482    C  CD1 .  ILE   C .  176 ?   38.538  48.769   7.205  0.00  0   C
+ATOM     5537    O    O .  SER   C .  183 ?   38.632  58.564   7.460  0.00  0   C
+ATOM     5541    C   CA .  LEU   C .  184 ?   36.789  56.452   7.950  0.00  0   C
+ATOM     5542    C    C .  LEU   C .  184 ?   35.785  57.059   6.939  0.00  0   C
+ATOM     5543    O    O .  LEU   C .  184 ?   35.882  56.783   5.753  0.00  0   C
+ATOM     5544    C   CB .  LEU   C .  184 ?   36.147  55.258   8.676  0.00  0   C
+ATOM     5545    C   CG .  LEU   C .  184 ?   37.118  54.269   9.352  0.00  0   C
+ATOM     5546    C  CD1 .  LEU   C .  184 ?   36.378  53.134  10.101  0.00  0   C
+ATOM     5547    C  CD2 .  LEU   C .  184 ?   38.134  53.757   8.316  0.00  0   C
+ATOM     5548    N    N .  ALA   C .  185 ?   34.837  57.873   7.408  0.00  0   C
+ATOM     5549    C   CA .  ALA   C .  185 ?   33.785  58.424   6.536  0.00  0   C
+ATOM     5550    C    C .  ALA   C .  185 ?   34.257  59.615   5.682  0.00  0   C
+ATOM     5551    O    O .  ALA   C .  185 ?   34.023  59.643   4.457  0.00  0   C
+ATOM     5552    C   CB .  ALA   C .  185 ?   32.614  58.824   7.353  0.00  0   C
+ATOM     5553    N    N .  TYR   C .  186 ?   34.921  60.586   6.324  0.00  0   C
+ATOM     5554    C   CA .  TYR   C .  186 ?   35.216  61.909   5.709  0.00  0   C
+ATOM     5555    C    C .  TYR   C .  186 ?   36.690  62.164   5.455  0.00  0   C
+ATOM     5556    O    O .  TYR   C .  186 ?   37.064  63.238   5.005 -3.35  0   C
+ATOM     5565    N    N .  ASN   C .  187 ?   37.528  61.173   5.743  0.00  0   C
+ATOM     5566    C   CA .  ASN   C .  187 ?   38.961  61.400   5.783  0.00  0   C
+ATOM     5569    C   CB .  ASN   C .  187 ?   39.472  61.643   4.370  0.00  0   C
+ATOM     5570    C   CG .  ASN   C .  187 ?   40.923  61.287   4.230  0.00  0   C
+ATOM     5571    O  OD1 .  ASN   C .  187 ?   41.266  60.244   3.646  0.00  0   C
+ATOM     5812    O    O .  LEU   C .  218 ?   34.990  46.760   8.549 -0.40  0   C
+ATOM     5818    C   CA .  SER   C .  219 ?   33.321  45.382   6.749  0.00  0   C
+ATOM     5819    C    C .  SER   C .  219 ?   32.203  45.826   7.668  0.00  0   C
+ATOM     5820    O    O .  SER   C .  219 ?   31.438  46.741   7.340  0.00  0   C
+ATOM     5834    C    C .  VAL   C .  221 ?   32.482  49.142  12.030  0.00  0   C
+ATOM     5836    C   CB .  VAL   C .  221 ?   34.753  47.912  12.115  0.00  0   C
+ATOM     5839    N    N .  TYR   C .  222 ?   32.471  49.895  10.940  0.00  0   C
+ATOM     5840    C   CA .  TYR   C .  222 ?   31.820  51.219  10.931  0.00  0   C
+ATOM     5843    C   CB .  TYR   C .  222 ?   32.068  51.912   9.592  0.00  0   C
+ATOM     5844    C   CG .  TYR   C .  222 ?   31.509  53.308   9.555  0.00  0   C
+ATOM     5845    C  CD1 .  TYR   C .  222 ?   32.330  54.410   9.776  0.00  0   C
+ATOM     5846    C  CD2 .  TYR   C .  222 ?   30.134  53.531   9.319  0.00  0   C
+ATOM     5847    C  CE1 .  TYR   C .  222 ?   31.812  55.701   9.755  0.00  0   C
+ATOM     5848    C  CE2 .  TYR   C .  222 ?   29.616  54.797   9.327  0.00  0   C
+ATOM     5849    C   CZ .  TYR   C .  222 ?   30.448  55.879   9.551  0.00  0   C
+ATOM     5850    O   OH .  TYR   C .  222 ?   29.907  57.157   9.562 -7.50  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket65_vert.pqr b/tests/reference_output/123abc_out/pocket65_vert.pqr
new file mode 100644
index 00000000..259123ae
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket65_vert.pqr
@@ -0,0 +1,55 @@
+ATOM      1    O STP    65      35.387  61.957   2.215    0.00     3.50
+ATOM      2    O STP    65      36.508  61.157   1.238    0.00     4.34
+ATOM      3    O STP    65      36.789  60.439   2.302    0.00     3.60
+ATOM      4    C STP    65      29.764  56.379   5.407    0.00     4.23
+ATOM      5    C STP    65      31.504  54.850   6.330    0.00     3.54
+ATOM      6    C STP    65      33.675  53.273   6.068    0.00     4.11
+ATOM      7    O STP    65      38.868  58.125   0.274    0.00     4.65
+ATOM      8    C STP    65      33.652  53.301   6.010    0.00     4.14
+ATOM      9    C STP    65      33.663  53.266   5.990    0.00     4.17
+ATOM     10    O STP    65      37.433  58.698   2.618    0.00     3.99
+ATOM     11    O STP    65      37.525  58.412   1.854    0.00     4.53
+ATOM     12    O STP    65      38.243  58.397   3.662    0.00     3.54
+ATOM     13    O STP    65      35.242  52.425   4.384    0.00     4.61
+ATOM     14    O STP    65      35.204  52.315   4.468    0.00     4.70
+ATOM     15    C STP    65      34.807  51.950   6.277    0.00     4.30
+ATOM     16    C STP    65      37.688  49.632   3.673    0.00     3.73
+ATOM     17    C STP    65      37.268  50.416   4.050    0.00     3.78
+ATOM     18    C STP    65      39.868  50.961   4.870    0.00     3.47
+ATOM     19    C STP    65      39.858  50.847   4.802    0.00     3.44
+ATOM     20    C STP    65      34.987  51.331   6.238    0.00     4.48
+ATOM     21    C STP    65      38.422  51.859   5.116    0.00     3.73
+ATOM     22    C STP    65      37.130  51.816   4.841    0.00     4.11
+ATOM     23    O STP    65      35.287  52.474   4.361    0.00     4.57
+ATOM     24    O STP    65      38.407  57.380   2.411    0.00     4.23
+ATOM     25    O STP    65      39.153  57.298   1.718    0.00     4.11
+ATOM     26    O STP    65      36.306  57.481   1.549    0.00     4.28
+ATOM     27    C STP    65      37.569  53.408   4.534    0.00     3.84
+ATOM     28    O STP    65      37.052  53.208   4.562    0.00     3.95
+ATOM     29    O STP    65      37.900  53.795   4.509    0.00     3.81
+ATOM     30    O STP    65      38.794  58.102   0.315    0.00     4.67
+ATOM     31    C STP    65      40.051  51.657   5.125    0.00     3.58
+ATOM     32    C STP    65      31.706  54.841   5.597    0.00     4.25
+ATOM     33    C STP    65      32.159  54.532   5.418    0.00     4.36
+ATOM     34    C STP    65      31.711  54.832   5.588    0.00     4.25
+ATOM     35    C STP    65      31.624  54.903   5.599    0.00     4.24
+ATOM     36    C STP    65      31.623  55.583   6.174    0.00     3.59
+ATOM     37    C STP    65      31.621  54.910   5.603    0.00     4.23
+ATOM     38    C STP    65      31.006  55.432   5.364    0.00     4.25
+ATOM     39    O STP    65      38.724  57.875   4.033    0.00     3.50
+ATOM     40    O STP    65      38.433  58.326   4.031    0.00     3.44
+ATOM     41    O STP    65      34.874  50.221   8.466    0.00     3.46
+ATOM     42    C STP    65      35.057  50.482   7.688    0.00     3.82
+ATOM     43    C STP    65      35.101  50.500   7.576    0.00     3.87
+ATOM     44    C STP    65      35.066  50.522   7.516    0.00     3.90
+ATOM     45    C STP    65      38.163  53.996   4.516    0.00     3.81
+ATOM     46    C STP    65      39.518  52.170   5.280    0.00     3.70
+ATOM     47    C STP    65      39.545  52.156   5.276    0.00     3.69
+ATOM     48    C STP    65      39.535  52.174   5.301    0.00     3.68
+ATOM     49    O STP    65      38.183  54.090   4.428    0.00     3.78
+ATOM     50    O STP    65      38.512  55.442   3.689    0.00     3.60
+ATOM     51    O STP    65      33.986  50.731   4.616    0.00     5.46
+ATOM     52    O STP    65      40.399  57.421   1.500    0.00     3.65
+ATOM     53    O STP    65      40.651  57.927   0.614    0.00     3.86
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket66_atm.cif b/tests/reference_output/123abc_out/pocket66_atm.cif
new file mode 100644
index 00000000..e0d85724
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket66_atm.cif
@@ -0,0 +1,67 @@
+data_pocket66_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    66:
+0  - Pocket Score                      : -0.2405
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    28
+3  - Mean alpha-sphere radius          : 4.0824
+4  - Mean alpha-sphere Solvent Acc.    : 0.5163
+5  - Mean B-factor of pocket residues  : 0.2596
+6  - Hydrophobicity Score              : 1.0769
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.2308
+9  - Pocket volume (Monte Carlo)       : 518.5284
+10  -Pocket volume (convex hull)       : 44.6196
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 4.6667
+13 - Number of apolar alpha sphere     :     6
+14 - Proportion of apolar alpha sphere : 0.2143
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5199    N  NH1 .  ARG   C .  135 ?   46.983  62.955   6.822  0.00  0   C
+ATOM     5467    C   CZ .  PHE   C .  174 ?   42.999  57.240   4.939  0.00  0   C
+ATOM     5586    C  CE1 .  PHE   C .  189 ?   42.475  59.937   7.928  0.00  0   C
+ATOM     5572    N  ND2 .  ASN   C .  187 ?   41.797  62.120   4.812 -1.68  0   C
+ATOM     5466    C  CE2 .  PHE   C .  174 ?   44.006  56.807   5.781  0.00  0   C
+ATOM     5571    O  OD1 .  ASN   C .  187 ?   41.266  60.244   3.646  0.00  0   C
+ATOM     5369    C   CB .  SER   C .  158 ?   50.030  52.336   6.523  0.00  0   C
+ATOM     5409    C  CE2 .  TYR   C .  166 ?   48.366  51.354   9.734  0.00  0   C
+ATOM     5208    O  OD2 .  ASP   C .  136 ?   50.099  53.619  11.504 -2.14  0   C
+ATOM     5451    O    O .  LYS   C .  173 ?   45.939  53.831   5.611 -3.35  0   C
+ATOM     5193    O    O .  ARG   C .  135 ?   46.759  57.566  12.019 -5.36  0   C
+ATOM     5370    O   OG .  SER   C .  158 ?   50.613  53.457   5.918  0.00  0   C
+ATOM     5354    C   CA .  GLY   C .  156 ?   55.185  54.289   9.070  0.00  0   C
+ATOM     5340    O  OD1 .  ASP   C .  154 ?   54.160  56.484  12.072 -0.40  0   C
+ATOM     5341    O  OD2 .  ASP   C .  154 ?   53.714  58.561  12.241 -0.14  0   C
+ATOM     5196    C   CD .  ARG   C .  135 ?   47.306  61.416   9.264  0.00  0   C
+ATOM     5587    C  CE2 .  PHE   C .  189 ?   43.380  58.843   9.912  0.00  0   C
+ATOM     5194    C   CB .  ARG   C .  135 ?   48.071  60.093  11.338  0.00  0   C
+ATOM     5205    C   CB .  ASP   C .  136 ?   49.456  55.632  12.561  0.00  0   C
+ATOM     5183    O    O .  HIS   C .  134 ?   50.262  60.307  13.190  0.00  0   C
+ATOM     5206    C   CG .  ASP   C .  136 ?   49.286  54.146  12.280  0.00  0   C
+ATOM     5464    C  CD2 .  PHE   C .  174 ?   43.836  55.575   6.454  0.00  0   C
+ATOM     5588    C   CZ .  PHE   C .  189 ?   42.798  58.752   8.637  0.00  0   C
+ATOM     5474    C   CD .  PRO   C .  175 ?   44.919  52.786   9.923  0.00  0   C
+ATOM     4557    O  OE1 .  GLU   C .   55 ?   54.968  62.335   4.361  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket66_env_atm.cif b/tests/reference_output/123abc_out/pocket66_env_atm.cif
new file mode 100644
index 00000000..6fcd4b5e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket66_env_atm.cif
@@ -0,0 +1,68 @@
+data_pocket66_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     4555    C   CG .  GLU   C .   55 ?   56.341  60.714   3.218  0.00  0   C
+ATOM     4556    C   CD .  GLU   C .   55 ?   55.575  62.043   3.296  0.00  0   C
+ATOM     4557    O  OE1 .  GLU   C .   55 ?   54.968  62.335   4.361  0.00  0   C
+ATOM     5183    O    O .  HIS   C .  134 ?   50.262  60.307  13.190  0.00  0   C
+ATOM     5191    C   CA .  ARG   C .  135 ?   47.523  59.692  12.738  0.00  0   C
+ATOM     5192    C    C .  ARG   C .  135 ?   47.519  58.173  12.780  0.00  0   C
+ATOM     5193    O    O .  ARG   C .  135 ?   46.759  57.566  12.019 -5.36  0   C
+ATOM     5194    C   CB .  ARG   C .  135 ?   48.071  60.093  11.338  0.00  0   C
+ATOM     5195    C   CG .  ARG   C .  135 ?   47.490  61.351  10.775  0.00  0   C
+ATOM     5196    C   CD .  ARG   C .  135 ?   47.306  61.416   9.264  0.00  0   C
+ATOM     5197    N   NE .  ARG   C .  135 ?   46.696  62.737   9.105 -1.09  0   C
+ATOM     5198    C   CZ .  ARG   C .  135 ?   46.556  63.442   7.986  0.00  0   C
+ATOM     5199    N  NH1 .  ARG   C .  135 ?   46.983  62.955   6.822  0.00  0   C
+ATOM     5201    N    N .  ASP   C .  136 ?   48.364  57.573  13.631  0.00  0   C
+ATOM     5202    C   CA .  ASP   C .  136 ?   48.507  56.131  13.671  0.00  0   C
+ATOM     5205    C   CB .  ASP   C .  136 ?   49.456  55.632  12.561  0.00  0   C
+ATOM     5206    C   CG .  ASP   C .  136 ?   49.286  54.146  12.280  0.00  0   C
+ATOM     5207    O  OD1 .  ASP   C .  136 ?   48.346  53.507  12.825 -1.07  0   C
+ATOM     5208    O  OD2 .  ASP   C .  136 ?   50.099  53.619  11.504 -2.14  0   C
+ATOM     5339    C   CG .  ASP   C .  154 ?   54.313  57.558  12.649  0.00  0   C
+ATOM     5340    O  OD1 .  ASP   C .  154 ?   54.160  56.484  12.072 -0.40  0   C
+ATOM     5341    O  OD2 .  ASP   C .  154 ?   53.714  58.561  12.241 -0.14  0   C
+ATOM     5353    N    N .  GLY   C .  156 ?   55.685  54.235  10.437  0.00  0   C
+ATOM     5354    C   CA .  GLY   C .  156 ?   55.185  54.289   9.070  0.00  0   C
+ATOM     5355    C    C .  GLY   C .  156 ?   54.848  52.901   8.598  0.00  0   C
+ATOM     5357    N    N .  LEU   C .  157 ?   54.092  52.154   9.413  0.00  0   C
+ATOM     5365    N    N .  SER   C .  158 ?   52.073  51.376   7.623  0.00  0   C
+ATOM     5369    C   CB .  SER   C .  158 ?   50.030  52.336   6.523  0.00  0   C
+ATOM     5370    O   OG .  SER   C .  158 ?   50.613  53.457   5.918  0.00  0   C
+ATOM     5407    C  CD2 .  TYR   C .  166 ?   47.632  50.762   8.677  0.00  0   C
+ATOM     5409    C  CE2 .  TYR   C .  166 ?   48.366  51.354   9.734  0.00  0   C
+ATOM     5447    C   CB .  ALA   C .  172 ?   43.707  55.922   1.871  0.00  0   C
+ATOM     5451    O    O .  LYS   C .  173 ?   45.939  53.831   5.611 -3.35  0   C
+ATOM     5458    C   CA .  PHE   C .  174 ?   43.926  52.662   7.080  0.00  0   C
+ATOM     5464    C  CD2 .  PHE   C .  174 ?   43.836  55.575   6.454  0.00  0   C
+ATOM     5466    C  CE2 .  PHE   C .  174 ?   44.006  56.807   5.781  0.00  0   C
+ATOM     5467    C   CZ .  PHE   C .  174 ?   42.999  57.240   4.939  0.00  0   C
+ATOM     5473    C   CG .  PRO   C .  175 ?   45.245  52.318  11.308  0.00  0   C
+ATOM     5474    C   CD .  PRO   C .  175 ?   44.919  52.786   9.923  0.00  0   C
+ATOM     5570    C   CG .  ASN   C .  187 ?   40.923  61.287   4.230  0.00  0   C
+ATOM     5571    O  OD1 .  ASN   C .  187 ?   41.266  60.244   3.646  0.00  0   C
+ATOM     5572    N  ND2 .  ASN   C .  187 ?   41.797  62.120   4.812 -1.68  0   C
+ATOM     5583    C   CG .  PHE   C .  189 ?   43.304  61.272   9.774  0.00  0   C
+ATOM     5584    C  CD1 .  PHE   C .  189 ?   42.704  61.175   8.510  0.00  0   C
+ATOM     5585    C  CD2 .  PHE   C .  189 ?   43.631  60.111  10.470  0.00  0   C
+ATOM     5586    C  CE1 .  PHE   C .  189 ?   42.475  59.937   7.928  0.00  0   C
+ATOM     5587    C  CE2 .  PHE   C .  189 ?   43.380  58.843   9.912  0.00  0   C
+ATOM     5588    C   CZ .  PHE   C .  189 ?   42.798  58.752   8.637  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket66_vert.pqr b/tests/reference_output/123abc_out/pocket66_vert.pqr
new file mode 100644
index 00000000..8844695c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket66_vert.pqr
@@ -0,0 +1,30 @@
+ATOM      1    O STP    66      44.963  60.322   5.260    0.00     3.67
+ATOM      2    C STP    66      44.980  60.303   5.280    0.00     3.66
+ATOM      3    O STP    66      45.595  60.434   3.582    0.00     4.33
+ATOM      4    O STP    66      48.125  54.968   8.528    0.00     3.82
+ATOM      5    O STP    66      48.280  55.898   8.452    0.00     4.22
+ATOM      6    O STP    66      48.223  55.200   8.467    0.00     3.90
+ATOM      7    O STP    66      51.821  57.396   8.128    0.00     4.68
+ATOM      8    O STP    66      51.573  56.445   8.739    0.00     4.22
+ATOM      9    C STP    66      45.719  59.710   6.671    0.00     3.49
+ATOM     10    C STP    66      46.616  57.856   8.274    0.00     3.76
+ATOM     11    O STP    66      48.095  57.233   7.697    0.00     4.54
+ATOM     12    O STP    66      48.433  57.177   7.686    0.00     4.66
+ATOM     13    O STP    66      48.513  57.194   7.726    0.00     4.65
+ATOM     14    O STP    66      50.749  58.118  10.632    0.00     3.40
+ATOM     15    O STP    66      48.106  55.678   9.011    0.00     3.80
+ATOM     16    O STP    66      51.206  57.228   8.565    0.00     4.65
+ATOM     17    O STP    66      51.287  56.857   8.700    0.00     4.45
+ATOM     18    O STP    66      48.513  56.094   8.467    0.00     4.23
+ATOM     19    O STP    66      49.194  56.993   8.291    0.00     4.49
+ATOM     20    C STP    66      46.204  57.197   8.536    0.00     3.55
+ATOM     21    O STP    66      47.411  56.768   8.056    0.00     4.10
+ATOM     22    C STP    66      46.151  58.472   7.900    0.00     3.44
+ATOM     23    O STP    66      46.852  55.781   8.703    0.00     3.77
+ATOM     24    O STP    66      47.736  55.390   8.818    0.00     3.99
+ATOM     25    O STP    66      47.736  55.390   8.817    0.00     3.99
+ATOM     26    C STP    66      47.712  54.722   9.247    0.00     3.46
+ATOM     27    O STP    66      47.814  55.033   8.749    0.00     3.85
+ATOM     28    O STP    66      51.679  58.782   7.079    0.00     5.55
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket67_atm.cif b/tests/reference_output/123abc_out/pocket67_atm.cif
new file mode 100644
index 00000000..341b224c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket67_atm.cif
@@ -0,0 +1,73 @@
+data_pocket67_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    67:
+0  - Pocket Score                      : -0.2477
+1  - Drug Score                        : 0.0002
+2  - Number of alpha spheres           :    36
+3  - Mean alpha-sphere radius          : 3.9364
+4  - Mean alpha-sphere Solvent Acc.    : 0.5190
+5  - Mean B-factor of pocket residues  : 0.6185
+6  - Hydrophobicity Score              : 2.6154
+7  - Polarity Score                    :    10
+8  - Amino Acid based volume Score     : 4.2308
+9  - Pocket volume (Monte Carlo)       : 513.1837
+10  -Pocket volume (convex hull)       : 52.2971
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 6.8889
+13 - Number of apolar alpha sphere     :     9
+14 - Proportion of apolar alpha sphere : 0.2500
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      372    C   CB .  PHE   A .   56 ?   10.872  12.562  28.697  0.00  0   A
+ATOM      293    N   NZ .  LYS   A .   44 ?   14.875  14.916  24.640 -1.51  0   A
+ATOM      341    O  OE1 .  GLU   A .   52 ?   13.671  17.533  31.277 -2.69  0   A
+ATOM      374    C  CD1 .  PHE   A .   56 ?   12.808  11.490  27.469  0.00  0   A
+ATOM      369    C   CA .  PHE   A .   56 ?   10.008  13.594  27.929  0.00  0   A
+ATOM      327    O  OG1 .  THR   A .   50 ?   17.895  12.680  34.851 -0.14  0   A
+ATOM      313    C   CB .  LYS   A .   47 ?   18.667   9.764  33.789  0.00  0   A
+ATOM      309    N    N .  LYS   A .   47 ?   17.569   9.037  31.708  0.00  0   A
+ATOM      158    C   CG .  GLU   A .   28 ?   21.158  10.718  28.684  0.00  0   A
+ATOM      340    C   CD .  GLU   A .   52 ?   14.639  17.538  32.077  0.00  0   A
+ATOM      342    O  OE2 .  GLU   A .   52 ?   15.436  18.506  32.153 -0.54  0   A
+ATOM      361    C    C .  GLU   A .   55 ?    9.132  15.840  28.388  0.00  0   A
+ATOM      363    C   CB .  GLU   A .   55 ?    9.802  18.010  29.678  0.00  0   A
+ATOM      337    O    O .  GLU   A .   52 ?   11.370  14.476  31.588 -2.14  0   A
+ATOM     1174    N    N .  ARG   A .  159 ?   20.573  22.620  27.542  0.00  0   A
+ATOM     1173    O   OG .  SER   A .  158 ?   17.408  24.103  25.862  0.00  0   A
+ATOM     1178    C   CB .  ARG   A .  159 ?   20.444  21.513  29.788  0.00  0   A
+ATOM     1172    C   CB .  SER   A .  158 ?   18.551  24.447  26.597  0.00  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+ATOM      366    O  OE1 .  GLU   A .   55 ?   11.414  20.025  30.928 -4.69  0   A
+ATOM      368    N    N .  PHE   A .   56 ?    9.699  14.718  28.811 -1.09  0   A
+ATOM     1159    O    O .  GLY   A .  156 ?   18.767  19.704  24.811  0.00  0   A
+ATOM      307    C  CD1 .  LEU   A .   46 ?   15.091  11.595  30.704  0.00  0   A
+ATOM      157    C   CB .  GLU   A .   28 ?   20.391  10.428  27.388  0.00  0   A
+ATOM      297    O    O .  THR   A .   45 ?   16.706   9.730  27.421 -1.07  0   A
+ATOM      292    C   CE .  LYS   A .   44 ?   15.812  13.774  24.522  0.00  0   A
+ATOM      338    C   CB .  GLU   A .   52 ?   13.930  15.145  32.718  0.00  0   A
+ATOM      339    C   CG .  GLU   A .   52 ?   14.880  16.324  32.991  0.00  0   A
+ATOM     1179    C   CG .  ARG   A .  159 ?   19.803  22.526  30.803  0.00  0   A
+ATOM      399    O  OE1 .  GLU   A .   59 ?   11.933  14.979  24.035 -0.54  0   A
+ATOM      362    O    O .  GLU   A .   55 ?    8.846  16.029  27.207 -4.29  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket67_env_atm.cif b/tests/reference_output/123abc_out/pocket67_env_atm.cif
new file mode 100644
index 00000000..e4b5d048
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket67_env_atm.cif
@@ -0,0 +1,70 @@
+data_pocket67_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      153    N    N .  GLU   A .   28 ?   21.712  11.954  26.006 -1.09  0   A
+ATOM      154    C   CA .  GLU   A .   28 ?   21.263  10.567  26.136  0.00  0   A
+ATOM      157    C   CB .  GLU   A .   28 ?   20.391  10.428  27.388  0.00  0   A
+ATOM      158    C   CG .  GLU   A .   28 ?   21.158  10.718  28.684  0.00  0   A
+ATOM      292    C   CE .  LYS   A .   44 ?   15.812  13.774  24.522  0.00  0   A
+ATOM      293    N   NZ .  LYS   A .   44 ?   14.875  14.916  24.640 -1.51  0   A
+ATOM      296    C    C .  THR   A .   45 ?   16.463   8.536  27.594  0.00  0   A
+ATOM      297    O    O .  THR   A .   45 ?   16.706   9.730  27.421 -1.07  0   A
+ATOM      302    C   CA .  LEU   A .   46 ?   15.918   8.854  29.945  0.00  0   A
+ATOM      307    C  CD1 .  LEU   A .   46 ?   15.091  11.595  30.704  0.00  0   A
+ATOM      308    C  CD2 .  LEU   A .   46 ?   12.808  10.745  31.273  0.00  0   A
+ATOM      309    N    N .  LYS   A .   47 ?   17.569   9.037  31.708  0.00  0   A
+ATOM      310    C   CA .  LYS   A .   47 ?   18.513   8.641  32.768  0.00  0   A
+ATOM      313    C   CB .  LYS   A .   47 ?   18.667   9.764  33.789  0.00  0   A
+ATOM      326    C   CB .  THR   A .   50 ?   16.646  13.236  35.276  0.00  0   A
+ATOM      327    O  OG1 .  THR   A .   50 ?   17.895  12.680  34.851 -0.14  0   A
+ATOM      336    C    C .  GLU   A .   52 ?   11.556  14.318  32.805  0.00  0   A
+ATOM      337    O    O .  GLU   A .   52 ?   11.370  14.476  31.588 -2.14  0   A
+ATOM      338    C   CB .  GLU   A .   52 ?   13.930  15.145  32.718  0.00  0   A
+ATOM      339    C   CG .  GLU   A .   52 ?   14.880  16.324  32.991  0.00  0   A
+ATOM      340    C   CD .  GLU   A .   52 ?   14.639  17.538  32.077  0.00  0   A
+ATOM      341    O  OE1 .  GLU   A .   52 ?   13.671  17.533  31.277 -2.69  0   A
+ATOM      342    O  OE2 .  GLU   A .   52 ?   15.436  18.506  32.153 -0.54  0   A
+ATOM      360    C   CA .  GLU   A .   55 ?    8.778  16.878  29.479  0.00  0   A
+ATOM      361    C    C .  GLU   A .   55 ?    9.132  15.840  28.388  0.00  0   A
+ATOM      362    O    O .  GLU   A .   55 ?    8.846  16.029  27.207 -4.29  0   A
+ATOM      363    C   CB .  GLU   A .   55 ?    9.802  18.010  29.678  0.00  0   A
+ATOM      364    C   CG .  GLU   A .   55 ?    9.192  19.150  30.545  0.00  0   A
+ATOM      365    C   CD .  GLU   A .   55 ?   10.181  20.211  31.049  0.00  0   A
+ATOM      366    O  OE1 .  GLU   A .   55 ?   11.414  20.025  30.928 -4.69  0   A
+ATOM      368    N    N .  PHE   A .   56 ?    9.699  14.718  28.811 -1.09  0   A
+ATOM      369    C   CA .  PHE   A .   56 ?   10.008  13.594  27.929  0.00  0   A
+ATOM      372    C   CB .  PHE   A .   56 ?   10.872  12.562  28.697  0.00  0   A
+ATOM      373    C   CG .  PHE   A .   56 ?   11.465  11.462  27.835  0.00  0   A
+ATOM      374    C  CD1 .  PHE   A .   56 ?   12.808  11.490  27.469  0.00  0   A
+ATOM      376    C  CE1 .  PHE   A .   56 ?   13.364  10.458  26.685  0.00  0   A
+ATOM      399    O  OE1 .  GLU   A .   59 ?   11.933  14.979  24.035 -0.54  0   A
+ATOM     1156    N    N .  GLY   A .  156 ?   16.756  19.212  22.006  0.00  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+ATOM     1158    C    C .  GLY   A .  156 ?   18.242  20.116  23.792  0.00  0   A
+ATOM     1159    O    O .  GLY   A .  156 ?   18.767  19.704  24.811  0.00  0   A
+ATOM     1168    N    N .  SER   A .  158 ?   19.659  23.170  24.727  0.00  0   A
+ATOM     1169    C   CA .  SER   A .  158 ?   19.846  24.169  25.816  0.00  0   A
+ATOM     1170    C    C .  SER   A .  158 ?   20.832  23.763  26.891  0.00  0   A
+ATOM     1172    C   CB .  SER   A .  158 ?   18.551  24.447  26.597  0.00  0   A
+ATOM     1173    O   OG .  SER   A .  158 ?   17.408  24.103  25.862  0.00  0   A
+ATOM     1174    N    N .  ARG   A .  159 ?   20.573  22.620  27.542  0.00  0   A
+ATOM     1175    C   CA .  ARG   A .  159 ?   21.357  22.136  28.711  0.00  0   A
+ATOM     1178    C   CB .  ARG   A .  159 ?   20.444  21.513  29.788  0.00  0   A
+ATOM     1179    C   CG .  ARG   A .  159 ?   19.803  22.526  30.803  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket67_vert.pqr b/tests/reference_output/123abc_out/pocket67_vert.pqr
new file mode 100644
index 00000000..551c140a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket67_vert.pqr
@@ -0,0 +1,38 @@
+ATOM      1    O STP    67      13.688  15.135  28.282    0.00     3.84
+ATOM      2    C STP    67      13.211  14.942  27.700    0.00     3.48
+ATOM      3    O STP    67      18.967  12.538  31.204    0.00     3.80
+ATOM      4    O STP    67      16.987  16.720  28.255    0.00     4.56
+ATOM      5    O STP    67      12.859  16.805  27.473    0.00     3.96
+ATOM      6    O STP    67      13.840  14.749  28.860    0.00     3.69
+ATOM      7    O STP    67      17.376  21.771  28.340    0.00     3.40
+ATOM      8    O STP    67      13.428  18.997  26.700    0.00     4.79
+ATOM      9    O STP    67      14.925  20.462  27.714    0.00     4.78
+ATOM     10    O STP    67      13.185  15.222  28.659    0.00     3.53
+ATOM     11    O STP    67      13.404  15.369  28.138    0.00     3.82
+ATOM     12    O STP    67      13.358  15.347  28.080    0.00     3.78
+ATOM     13    O STP    67      12.878  16.631  27.545    0.00     3.92
+ATOM     14    O STP    67      12.692  16.645  27.830    0.00     3.69
+ATOM     15    O STP    67      17.223  21.011  27.956    0.00     3.74
+ATOM     16    O STP    67      16.344  20.636  28.388    0.00     4.42
+ATOM     17    O STP    67      16.838  17.178  28.048    0.00     4.54
+ATOM     18    O STP    67      15.445  18.335  27.339    0.00     4.39
+ATOM     19    O STP    67      18.803  12.662  31.078    0.00     3.88
+ATOM     20    C STP    67      17.860  13.754  28.271    0.00     4.27
+ATOM     21    C STP    67      18.133  12.355  29.200    0.00     3.48
+ATOM     22    C STP    67      16.155  15.060  29.681    0.00     3.77
+ATOM     23    C STP    67      15.312  13.961  28.047    0.00     3.56
+ATOM     24    C STP    67      15.946  15.080  29.525    0.00     3.78
+ATOM     25    C STP    67      13.798  14.396  29.101    0.00     3.48
+ATOM     26    O STP    67      13.972  14.661  28.969    0.00     3.70
+ATOM     27    O STP    67      14.011  14.652  29.164    0.00     3.59
+ATOM     28    O STP    67      14.551  14.840  28.555    0.00     3.93
+ATOM     29    C STP    67      17.089  15.347  28.743    0.00     4.68
+ATOM     30    O STP    67      16.594  15.310  28.740    0.00     4.46
+ATOM     31    C STP    67      17.193  21.898  28.565    0.00     3.49
+ATOM     32    O STP    67      16.247  21.097  28.768    0.00     4.34
+ATOM     33    O STP    67      12.792  15.729  27.395    0.00     3.55
+ATOM     34    O STP    67      12.800  16.553  27.444    0.00     3.85
+ATOM     35    O STP    67      12.817  16.866  27.393    0.00     3.95
+ATOM     36    O STP    67      12.496  17.117  27.137    0.00     3.81
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket68_atm.cif b/tests/reference_output/123abc_out/pocket68_atm.cif
new file mode 100644
index 00000000..07f959aa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket68_atm.cif
@@ -0,0 +1,92 @@
+data_pocket68_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    68:
+0  - Pocket Score                      : -0.3127
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :    78
+3  - Mean alpha-sphere radius          : 4.1625
+4  - Mean alpha-sphere Solvent Acc.    : 0.4984
+5  - Mean B-factor of pocket residues  : 0.2939
+6  - Hydrophobicity Score              : 1.3000
+7  - Polarity Score                    :    16
+8  - Amino Acid based volume Score     : 4.3500
+9  - Pocket volume (Monte Carlo)       : 905.5552
+10  -Pocket volume (convex hull)       : 193.8509
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 7.2000
+13 - Number of apolar alpha sphere     :    10
+14 - Proportion of apolar alpha sphere : 0.1282
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5942    O    O .  ARG   C .  233 ?   35.665  43.640  29.619  0.00  0   C
+ATOM     5946    N   NE .  ARG   C .  233 ?   34.630  45.897  33.825  0.00  0   C
+ATOM     5943    C   CB .  ARG   C .  233 ?   34.797  46.139  30.764  0.00  0   C
+ATOM     5949    N  NH2 .  ARG   C .  233 ?   34.877  43.940  35.002 -3.03  0   C
+ATOM     3335    C  CG2 .  THR   B .  167 ?   23.611  41.302  32.855  0.00  0   B
+ATOM     1641    C   CB .  SER   A .  219 ?   25.796  41.724  27.105  0.00  0   A
+ATOM     3336    N    N .  ALA   B .  168 ?   23.089  43.674  31.054  0.00  0   B
+ATOM     3334    O  OG1 .  THR   B .  167 ?   25.262  42.073  34.421  0.00  0   B
+ATOM     3297    O    O .  THR   B .  162 ?   31.888  49.738  33.853 -4.29  0   B
+ATOM     6013    C  CE2 .  TYR   C .  242 ?   33.044  49.776  29.281  0.00  0   C
+ATOM     3304    O    O .  GLY   B .  163 ?   28.910  46.938  34.692 -2.55  0   B
+ATOM     5939    N    N .  ARG   C .  233 ?   34.291  45.889  28.361 -0.42  0   C
+ATOM     5938    C   CG .  GLU   C .  232 ?   33.242  43.095  26.659  0.00  0   C
+ATOM     5937    C   CB .  GLU   C .  232 ?   32.406  44.340  26.388  0.00  0   C
+ATOM     1651    N  NE2 .  GLN   A .  220 ?   29.427  45.566  23.572 -3.28  0   A
+ATOM     6015    O   OH .  TYR   C .  242 ?   32.655  48.939  27.016 -0.40  0   C
+ATOM     6047    N  NH2 .  ARG   C .  246 ?   29.741  50.543  26.621  0.00  0   C
+ATOM     1642    O   OG .  SER   A .  219 ?   26.959  42.469  26.857  0.00  0   A
+ATOM     3330    C   CA .  THR   B .  167 ?   23.915  43.780  33.339  0.00  0   B
+ATOM     1648    C   CG .  GLN   A .  220 ?   26.999  45.389  23.682  0.00  0   A
+ATOM     1640    O    O .  SER   A .  219 ?   23.891  43.579  25.385 -1.07  0   A
+ATOM     1679    O  OE2 .  GLU   A .  223 ?   22.706  47.582  26.096 -0.40  0   A
+ATOM     6011    C  CD2 .  TYR   C .  242 ?   33.918  50.157  30.322  0.00  0   C
+ATOM     3289    O    O .  MET   B .  161 ?   28.123  51.556  34.259 -3.62  0   B
+ATOM     3295    C   CA .  THR   B .  162 ?   30.821  51.496  35.183  0.00  0   B
+ATOM     3302    C   CA .  GLY   B .  163 ?   30.976  47.665  35.577  0.00  0   B
+ATOM     3281    O    O .  LEU   B .  160 ?   28.020  54.392  34.010 -0.81  0   B
+ATOM     1678    O  OE1 .  GLU   A .  223 ?   23.976  48.162  24.355 -4.69  0   A
+ATOM     5897    O    O .  ASP   C .  228 ?   27.520  51.100  21.048 -4.29  0   C
+ATOM     6046    N  NH1 .  ARG   C .  246 ?   29.870  52.767  26.185  0.00  0   C
+ATOM     3372    C   CE .  LYS   B .  173 ?   24.361  48.816  31.274  0.00  0   B
+ATOM     3320    O    O .  TYR   B .  166 ?   25.522  45.939  34.143 -1.07  0   B
+ATOM     3306    C   CA .  ASP   B .  164 ?   28.891  44.496  36.165  0.00  0   B
+ATOM     3340    C   CB .  ALA   B .  168 ?   22.786  43.694  28.595  0.00  0   B
+ATOM     3309    C   CB .  ASP   B .  164 ?   29.556  43.103  36.104  0.00  0   B
+ATOM     3371    C   CD .  LYS   B .  173 ?   23.374  47.737  30.800  0.00  0   B
+ATOM     3303    C    C .  GLY   B .  163 ?   29.837  46.682  35.448  0.00  0   B
+ATOM     3305    N    N .  ASP   B .  164 ?   29.908  45.575  36.198  0.00  0   B
+ATOM     3275    O    O .  ARG   B .  159 ?   25.202  53.572  31.563  0.00  0   B
+ATOM     6042    C   CG .  ARG   C .  246 ?   33.227  53.105  27.503  0.00  0   C
+ATOM     6041    C   CB .  ARG   C .  246 ?   33.428  54.604  27.314  0.00  0   C
+ATOM     3373    N   NZ .  LYS   B .  173 ?   25.708  48.297  31.832  0.00  0   B
+ATOM     1628    O  OD2 .  ASP   A .  217 ?   29.236  42.748  24.938 -5.36  0   A
+ATOM     6017    C   CA .  GLU   C .  243 ?   35.189  54.758  31.519  0.00  0   C
+ATOM     6019    O    O .  GLU   C .  243 ?   35.215  56.219  29.693  0.00  0   C
+ATOM     6020    C   CB .  GLU   C .  243 ?   35.062  55.453  32.886  0.00  0   C
+ATOM     3300    C  CG2 .  THR   B .  162 ?   32.131  53.680  35.603  0.00  0   B
+ATOM     1649    C   CD .  GLN   A .  220 ?   28.257  46.125  23.228  0.00  0   A
+ATOM     6045    C   CZ .  ARG   C .  246 ?   30.460  51.606  26.387  0.00  0   C
+ATOM     1650    O  OE1 .  GLN   A .  220 ?   28.178  47.186  22.598 -1.07  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket68_env_atm.cif b/tests/reference_output/123abc_out/pocket68_env_atm.cif
new file mode 100644
index 00000000..9f57bafb
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket68_env_atm.cif
@@ -0,0 +1,99 @@
+data_pocket68_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1628    O  OD2 .  ASP   A .  217 ?   29.236  42.748  24.938 -5.36  0   A
+ATOM     1639    C    C .  SER   A .  219 ?   24.704  42.744  24.987  0.00  0   A
+ATOM     1640    O    O .  SER   A .  219 ?   23.891  43.579  25.385 -1.07  0   A
+ATOM     1641    C   CB .  SER   A .  219 ?   25.796  41.724  27.105  0.00  0   A
+ATOM     1642    O   OG .  SER   A .  219 ?   26.959  42.469  26.857  0.00  0   A
+ATOM     1648    C   CG .  GLN   A .  220 ?   26.999  45.389  23.682  0.00  0   A
+ATOM     1649    C   CD .  GLN   A .  220 ?   28.257  46.125  23.228  0.00  0   A
+ATOM     1650    O  OE1 .  GLN   A .  220 ?   28.178  47.186  22.598 -1.07  0   A
+ATOM     1651    N  NE2 .  GLN   A .  220 ?   29.427  45.566  23.572 -3.28  0   A
+ATOM     1677    C   CD .  GLU   A .  223 ?   22.840  47.896  24.864  0.00  0   A
+ATOM     1678    O  OE1 .  GLU   A .  223 ?   23.976  48.162  24.355 -4.69  0   A
+ATOM     1679    O  OE2 .  GLU   A .  223 ?   22.706  47.582  26.096 -0.40  0   A
+ATOM     3275    O    O .  ARG   B .  159 ?   25.202  53.572  31.563  0.00  0   B
+ATOM     3280    C    C .  LEU   B .  160 ?   26.830  54.297  34.399  0.00  0   B
+ATOM     3281    O    O .  LEU   B .  160 ?   28.020  54.392  34.010 -0.81  0   B
+ATOM     3288    C    C .  MET   B .  161 ?   28.408  51.978  35.390  0.00  0   B
+ATOM     3289    O    O .  MET   B .  161 ?   28.123  51.556  34.259 -3.62  0   B
+ATOM     3294    N    N .  THR   B .  162 ?   29.601  51.811  35.956 -1.09  0   B
+ATOM     3295    C   CA .  THR   B .  162 ?   30.821  51.496  35.183  0.00  0   B
+ATOM     3296    C    C .  THR   B .  162 ?   31.126  50.008  34.821  0.00  0   B
+ATOM     3297    O    O .  THR   B .  162 ?   31.888  49.738  33.853 -4.29  0   B
+ATOM     3298    C   CB .  THR   B .  162 ?   32.072  52.151  35.865  0.00  0   B
+ATOM     3300    C  CG2 .  THR   B .  162 ?   32.131  53.680  35.603  0.00  0   B
+ATOM     3301    N    N .  GLY   B .  163 ?   30.547  49.073  35.586  0.00  0   B
+ATOM     3302    C   CA .  GLY   B .  163 ?   30.976  47.665  35.577  0.00  0   B
+ATOM     3303    C    C .  GLY   B .  163 ?   29.837  46.682  35.448  0.00  0   B
+ATOM     3304    O    O .  GLY   B .  163 ?   28.910  46.938  34.692 -2.55  0   B
+ATOM     3305    N    N .  ASP   B .  164 ?   29.908  45.575  36.198  0.00  0   B
+ATOM     3306    C   CA .  ASP   B .  164 ?   28.891  44.496  36.165  0.00  0   B
+ATOM     3309    C   CB .  ASP   B .  164 ?   29.556  43.103  36.104  0.00  0   B
+ATOM     3319    C    C .  TYR   B .  166 ?   24.507  45.672  34.777  0.00  0   B
+ATOM     3320    O    O .  TYR   B .  166 ?   25.522  45.939  34.143 -1.07  0   B
+ATOM     3329    N    N .  THR   B .  167 ?   23.680  44.713  34.427  0.00  0   B
+ATOM     3330    C   CA .  THR   B .  167 ?   23.915  43.780  33.339  0.00  0   B
+ATOM     3331    C    C .  THR   B .  167 ?   22.771  43.904  32.327  0.00  0   B
+ATOM     3333    C   CB .  THR   B .  167 ?   23.958  42.338  33.911  0.00  0   B
+ATOM     3334    O  OG1 .  THR   B .  167 ?   25.262  42.073  34.421  0.00  0   B
+ATOM     3335    C  CG2 .  THR   B .  167 ?   23.611  41.302  32.855  0.00  0   B
+ATOM     3336    N    N .  ALA   B .  168 ?   23.089  43.674  31.054  0.00  0   B
+ATOM     3337    C   CA .  ALA   B .  168 ?   22.105  43.779  29.982  0.00  0   B
+ATOM     3340    C   CB .  ALA   B .  168 ?   22.786  43.694  28.595  0.00  0   B
+ATOM     3371    C   CD .  LYS   B .  173 ?   23.374  47.737  30.800  0.00  0   B
+ATOM     3372    C   CE .  LYS   B .  173 ?   24.361  48.816  31.274  0.00  0   B
+ATOM     3373    N   NZ .  LYS   B .  173 ?   25.708  48.297  31.832  0.00  0   B
+ATOM     5897    O    O .  ASP   C .  228 ?   27.520  51.100  21.048 -4.29  0   C
+ATOM     5898    C   CB .  ASP   C .  228 ?   25.435  52.789  20.167  0.00  0   C
+ATOM     5934    C   CA .  GLU   C .  232 ?   33.225  45.616  26.199  0.00  0   C
+ATOM     5935    C    C .  GLU   C .  232 ?   34.479  45.651  27.061  0.00  0   C
+ATOM     5937    C   CB .  GLU   C .  232 ?   32.406  44.340  26.388  0.00  0   C
+ATOM     5938    C   CG .  GLU   C .  232 ?   33.242  43.095  26.659  0.00  0   C
+ATOM     5939    N    N .  ARG   C .  233 ?   34.291  45.889  28.361 -0.42  0   C
+ATOM     5940    C   CA .  ARG   C .  233 ?   35.374  45.967  29.353  0.00  0   C
+ATOM     5941    C    C .  ARG   C .  233 ?   36.207  44.721  29.356  0.00  0   C
+ATOM     5942    O    O .  ARG   C .  233 ?   35.665  43.640  29.619  0.00  0   C
+ATOM     5943    C   CB .  ARG   C .  233 ?   34.797  46.139  30.764  0.00  0   C
+ATOM     5944    C   CG .  ARG   C .  233 ?   35.783  46.809  31.830  0.00  0   C
+ATOM     5945    C   CD .  ARG   C .  233 ?   35.113  47.127  33.205  0.00  0   C
+ATOM     5946    N   NE .  ARG   C .  233 ?   34.630  45.897  33.825  0.00  0   C
+ATOM     5947    C   CZ .  ARG   C .  233 ?   35.397  45.042  34.498  0.00  0   C
+ATOM     5949    N  NH2 .  ARG   C .  233 ?   34.877  43.940  35.002 -3.03  0   C
+ATOM     5986    O    O .  GLU   C .  239 ?   35.822  52.530  34.360  0.00  0   C
+ATOM     6006    C    C .  TYR   C .  242 ?   36.290  52.821  30.576  0.00  0   C
+ATOM     6007    O    O .  TYR   C .  242 ?   35.942  53.115  29.414  0.00  0   C
+ATOM     6011    C  CD2 .  TYR   C .  242 ?   33.918  50.157  30.322  0.00  0   C
+ATOM     6013    C  CE2 .  TYR   C .  242 ?   33.044  49.776  29.281  0.00  0   C
+ATOM     6014    C   CZ .  TYR   C .  242 ?   33.537  49.317  28.062  0.00  0   C
+ATOM     6015    O   OH .  TYR   C .  242 ?   32.655  48.939  27.016 -0.40  0   C
+ATOM     6016    N    N .  GLU   C .  243 ?   35.927  53.522  31.644  0.00  0   C
+ATOM     6017    C   CA .  GLU   C .  243 ?   35.189  54.758  31.519  0.00  0   C
+ATOM     6018    C    C .  GLU   C .  243 ?   35.857  55.666  30.555  0.00  0   C
+ATOM     6019    O    O .  GLU   C .  243 ?   35.215  56.219  29.693  0.00  0   C
+ATOM     6020    C   CB .  GLU   C .  243 ?   35.062  55.453  32.886  0.00  0   C
+ATOM     6041    C   CB .  ARG   C .  246 ?   33.428  54.604  27.314  0.00  0   C
+ATOM     6042    C   CG .  ARG   C .  246 ?   33.227  53.105  27.503  0.00  0   C
+ATOM     6043    C   CD .  ARG   C .  246 ?   32.720  52.585  26.161  0.00  0   C
+ATOM     6044    N   NE .  ARG   C .  246 ?   31.783  51.488  26.363  0.00  0   C
+ATOM     6045    C   CZ .  ARG   C .  246 ?   30.460  51.606  26.387  0.00  0   C
+ATOM     6046    N  NH1 .  ARG   C .  246 ?   29.870  52.767  26.185  0.00  0   C
+ATOM     6047    N  NH2 .  ARG   C .  246 ?   29.741  50.543  26.621  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket68_vert.pqr b/tests/reference_output/123abc_out/pocket68_vert.pqr
new file mode 100644
index 00000000..42cac58e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket68_vert.pqr
@@ -0,0 +1,80 @@
+ATOM      1    O STP    68      32.595  43.166  31.953    0.00     3.89
+ATOM      2    O STP    68      26.773  42.388  30.830    0.00     3.91
+ATOM      3    O STP    68      30.842  46.926  31.133    0.00     4.05
+ATOM      4    O STP    68      31.478  46.558  32.161    0.00     3.63
+ATOM      5    O STP    68      30.291  46.371  30.421    0.00     4.52
+ATOM      6    C STP    68      31.344  43.587  30.489    0.00     4.30
+ATOM      7    O STP    68      31.608  43.517  30.440    0.00     4.14
+ATOM      8    O STP    68      29.477  46.727  27.275    0.00     3.88
+ATOM      9    O STP    68      26.900  42.563  30.831    0.00     3.98
+ATOM     10    O STP    68      27.142  43.060  30.912    0.00     4.10
+ATOM     11    O STP    68      28.763  46.397  27.886    0.00     4.44
+ATOM     12    O STP    68      28.319  46.544  27.692    0.00     4.38
+ATOM     13    O STP    68      25.994  46.108  27.261    0.00     3.79
+ATOM     14    O STP    68      30.688  52.711  31.142    0.00     4.20
+ATOM     15    O STP    68      30.717  52.767  31.165    0.00     4.21
+ATOM     16    O STP    68      31.478  46.558  32.162    0.00     3.62
+ATOM     17    O STP    68      30.688  52.803  31.109    0.00     4.25
+ATOM     18    O STP    68      30.721  52.809  31.156    0.00     4.24
+ATOM     19    O STP    68      26.839  47.377  27.613    0.00     4.41
+ATOM     20    O STP    68      26.180  51.568  24.886    0.00     4.09
+ATOM     21    O STP    68      26.140  49.032  27.653    0.00     4.04
+ATOM     22    O STP    68      27.321  44.016  30.802    0.00     4.25
+ATOM     23    O STP    68      28.439  43.635  31.971    0.00     4.31
+ATOM     24    O STP    68      27.722  43.618  31.071    0.00     4.43
+ATOM     25    O STP    68      25.712  45.943  27.724    0.00     3.79
+ATOM     26    O STP    68      31.540  42.990  31.882    0.00     4.67
+ATOM     27    O STP    68      28.462  43.619  31.945    0.00     4.33
+ATOM     28    O STP    68      30.985  44.041  31.935    0.00     4.51
+ATOM     29    O STP    68      30.018  43.510  30.937    0.00     5.20
+ATOM     30    O STP    68      25.932  46.180  28.086    0.00     4.04
+ATOM     31    O STP    68      31.469  46.357  32.347    0.00     3.52
+ATOM     32    O STP    68      31.309  44.238  32.897    0.00     3.83
+ATOM     33    O STP    68      31.029  44.119  32.129    0.00     4.36
+ATOM     34    O STP    68      29.126  52.678  30.327    0.00     4.21
+ATOM     35    O STP    68      29.025  52.459  30.273    0.00     4.19
+ATOM     36    C STP    68      30.740  52.967  31.004    0.00     4.30
+ATOM     37    O STP    68      30.081  54.635  30.147    0.00     4.39
+ATOM     38    O STP    68      26.112  47.550  28.015    0.00     3.91
+ATOM     39    O STP    68      26.848  47.348  27.655    0.00     4.43
+ATOM     40    O STP    68      26.480  48.209  27.741    0.00     4.16
+ATOM     41    O STP    68      26.638  46.731  27.842    0.00     4.39
+ATOM     42    O STP    68      26.359  46.524  28.014    0.00     4.26
+ATOM     43    O STP    68      27.510  46.831  27.945    0.00     4.53
+ATOM     44    O STP    68      28.343  44.659  30.698    0.00     4.63
+ATOM     45    O STP    68      27.177  44.568  30.511    0.00     4.22
+ATOM     46    O STP    68      29.277  45.437  30.022    0.00     4.92
+ATOM     47    O STP    68      28.841  46.397  28.788    0.00     4.76
+ATOM     48    O STP    68      26.230  45.286  29.432    0.00     3.89
+ATOM     49    O STP    68      25.983  45.421  29.463    0.00     3.74
+ATOM     50    O STP    68      26.146  45.673  28.958    0.00     3.92
+ATOM     51    O STP    68      29.043  49.107  32.028    0.00     3.44
+ATOM     52    O STP    68      28.112  51.116  30.258    0.00     4.03
+ATOM     53    O STP    68      26.909  50.949  29.254    0.00     3.89
+ATOM     54    O STP    68      29.202  50.029  30.633    0.00     4.08
+ATOM     55    O STP    68      29.278  49.876  30.762    0.00     4.05
+ATOM     56    O STP    68      29.668  48.089  30.846    0.00     4.09
+ATOM     57    O STP    68      29.406  47.158  29.553    0.00     4.49
+ATOM     58    O STP    68      29.707  46.278  29.940    0.00     4.86
+ATOM     59    O STP    68      28.961  45.692  27.371    0.00     3.83
+ATOM     60    O STP    68      30.864  55.829  30.817    0.00     4.51
+ATOM     61    O STP    68      30.974  56.311  31.204    0.00     4.50
+ATOM     62    C STP    68      30.932  54.608  30.833    0.00     4.31
+ATOM     63    C STP    68      31.315  54.858  31.974    0.00     3.90
+ATOM     64    C STP    68      31.239  53.469  31.550    0.00     4.16
+ATOM     65    C STP    68      32.000  52.930  31.978    0.00     3.70
+ATOM     66    C STP    68      31.884  52.951  31.858    0.00     3.78
+ATOM     67    C STP    68      31.162  53.295  31.303    0.00     4.29
+ATOM     68    C STP    68      31.147  53.310  31.262    0.00     4.30
+ATOM     69    O STP    68      28.265  46.913  27.096    0.00     3.95
+ATOM     70    O STP    68      27.164  48.122  26.003    0.00     3.59
+ATOM     71    O STP    68      29.815  52.143  30.482    0.00     4.18
+ATOM     72    O STP    68      29.307  52.454  30.333    0.00     4.20
+ATOM     73    C STP    68      30.155  52.770  30.575    0.00     4.36
+ATOM     74    O STP    68      30.111  52.895  30.515    0.00     4.34
+ATOM     75    O STP    68      30.127  52.736  30.578    0.00     4.35
+ATOM     76    O STP    68      29.770  52.714  30.472    0.00     4.29
+ATOM     77    O STP    68      27.009  50.023  24.401    0.00     3.56
+ATOM     78    O STP    68      27.184  48.283  25.784    0.00     3.51
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket69_atm.cif b/tests/reference_output/123abc_out/pocket69_atm.cif
new file mode 100644
index 00000000..786b697a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket69_atm.cif
@@ -0,0 +1,101 @@
+data_pocket69_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    69:
+0  - Pocket Score                      : -0.3590
+1  - Drug Score                        : 0.0001
+2  - Number of alpha spheres           :   105
+3  - Mean alpha-sphere radius          : 4.0440
+4  - Mean alpha-sphere Solvent Acc.    : 0.4653
+5  - Mean B-factor of pocket residues  : 0.3087
+6  - Hydrophobicity Score              : 6.4167
+7  - Polarity Score                    :    17
+8  - Amino Acid based volume Score     : 4.1250
+9  - Pocket volume (Monte Carlo)       : 1084.4684
+10  -Pocket volume (convex hull)       : 385.7054
+11 - Charge Score                      :    -2
+12 - Local hydrophobic density Score   : 15.0000
+13 - Number of apolar alpha sphere     :    24
+14 - Proportion of apolar alpha sphere : 0.2286
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     8036    O  OE2 .  GLU   D .  232 ?   30.590  32.002  31.571  0.00  0   D
+ATOM     1635    C  CD1 .  LEU   A .  218 ?   26.663  34.961  24.461  0.00  0   A
+ATOM     1208    C   CB .  ASP   A .  164 ?   29.178  31.688  24.167  0.00  0   A
+ATOM     1234    C  CG2 .  THR   A .  167 ?   25.370  32.813  26.818  0.00  0   A
+ATOM     1205    C   CA .  ASP   A .  164 ?   28.289  30.466  24.504  0.00  0   A
+ATOM     1203    O    O .  GLY   A .  163 ?   27.849  28.070  25.951 -1.62  0   A
+ATOM     8047    N  NH2 .  ARG   D .  233 ?   33.659  30.106  26.093 -4.79  0   D
+ATOM     1204    N    N .  ASP   A .  164 ?   29.062  29.235  24.428 -0.84  0   A
+ATOM     1188    O    O .  MET   A .  161 ?   26.371  23.347  26.342  0.00  0   A
+ATOM     8145    N  NH2 .  ARG   D .  246 ?   28.749  24.514  34.580  0.00  0   D
+ATOM     1272    N   NZ .  LYS   A .  173 ?   24.223  26.737  29.467  0.00  0   A
+ATOM     1177    O    O .  ARG   A .  159 ?   23.515  21.123  29.096  0.00  0   A
+ATOM     8107    C  CE2 .  TYR   D .  242 ?   31.743  24.684  31.589  0.00  0   D
+ATOM     3739    O   OG .  SER   B .  219 ?   26.278  32.552  33.887 -2.14  0   B
+ATOM     1235    N    N .  ALA   A .  168 ?   22.374  31.786  29.812 -2.19  0   A
+ATOM     1239    C   CB .  ALA   A .  168 ?   21.952  31.542  32.252  0.00  0   A
+ATOM     3776    O  OE2 .  GLU   B .  223 ?   21.549  28.266  34.820  0.00  0   B
+ATOM     1270    C   CD .  LYS   A .  173 ?   21.971  27.485  30.154  0.00  0   A
+ATOM     1202    C    C .  GLY   A .  163 ?   28.806  28.164  25.169  0.00  0   A
+ATOM     8044    N   NE .  ARG   D .  233 ?   33.630  28.125  27.245 -2.19  0   D
+ATOM     1200    N    N .  GLY   A .  163 ?   29.177  25.742  25.272  0.00  0   A
+ATOM     1219    O    O .  TYR   A .  166 ?   24.649  29.371  26.542  0.00  0   A
+ATOM     1229    C   CA .  THR   A .  167 ?   23.247  31.556  27.569  0.00  0   A
+ATOM     8033    C   CG .  GLU   D .  232 ?   31.172  30.415  33.277  0.00  0   D
+ATOM     8109    O   OH .  TYR   D .  242 ?   31.496  25.483  33.808 -2.14  0   D
+ATOM     3745    C   CG .  GLN   B .  220 ?   26.148  29.562  37.290  0.00  0   B
+ATOM     3775    O  OE1 .  GLU   B .  223 ?   22.737  27.521  36.550  0.00  0   B
+ATOM     1271    C   CE .  LYS   A .  173 ?   22.785  26.331  29.659  0.00  0   A
+ATOM     1201    C   CA .  GLY   A .  163 ?   29.773  27.016  24.977  0.00  0   A
+ATOM     8105    C  CD2 .  TYR   D .  242 ?   32.552  24.231  30.543  0.00  0   D
+ATOM     8043    C   CD .  ARG   D .  233 ?   34.194  26.876  27.738  0.00  0   D
+ATOM     8041    C   CB .  ARG   D .  233 ?   33.894  27.887  30.079  0.00  0   D
+ATOM     8037    N    N .  ARG   D .  233 ?   33.434  28.216  32.500  0.00  0   D
+ATOM     3737    O    O .  SER   B .  219 ?   23.395  31.686  35.276 -1.07  0   B
+ATOM     8144    N  NH1 .  ARG   D .  246 ?   28.330  22.273  34.849  0.00  0   D
+ATOM     1183    O    O .  LEU   A .  160 ?   25.691  20.875  27.043  0.00  0   A
+ATOM     1179    C   CG .  ARG   A .  159 ?   19.803  22.526  30.803  0.00  0   A
+ATOM     1269    C   CG .  LYS   A .  173 ?   20.504  27.290  29.820  0.00  0   A
+ATOM     1258    O    O .  GLY   A .  171 ?   17.211  27.237  33.384  0.00  0   A
+ATOM     3738    C   CB .  SER   B .  219 ?   25.152  33.376  33.704  0.00  0   B
+ATOM     1232    C   CB .  THR   A .  167 ?   23.892  32.960  27.322  0.00  0   A
+ATOM     3746    C   CD .  GLN   B .  220 ?   27.330  28.703  37.761  0.00  0   B
+ATOM     3747    O  OE1 .  GLN   B .  220 ?   27.160  27.675  38.447 -2.14  0   B
+ATOM     8150    C   CB .  ALA   D .  247 ?   33.090  14.823  33.271  0.00  0   D
+ATOM     8146    N    N .  ALA   D .  247 ?   32.881  17.050  34.270 -1.09  0   D
+ATOM     8179    N  NE2 .  GLN   D .  250 ?   28.626  15.773  35.556  0.00  0   D
+ATOM     8147    C   CA .  ALA   D .  247 ?   32.751  15.640  34.530  0.00  0   D
+ATOM     8113    O    O .  GLU   D .  243 ?   33.307  17.882  31.476 -1.07  0   D
+ATOM     8139    C   CB .  ARG   D .  246 ?   31.363  19.756  33.630  0.00  0   D
+ATOM     1194    C   CA .  THR   A .  162 ?   28.998  23.321  25.160  0.00  0   A
+ATOM     3748    N  NE2 .  GLN   B .  220 ?   28.541  29.110  37.349 -3.28  0   B
+ATOM     3725    O  OD2 .  ASP   B .  217 ?   28.546  31.983  35.884  0.00  0   B
+ATOM     1199    C  CG2 .  THR   A .  162 ?   31.106  22.130  26.023  0.00  0   A
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+ATOM     8115    C   CG .  GLU   D .  243 ?   31.855  18.898  27.435  0.00  0   D
+ATOM     8140    C   CG .  ARG   D .  246 ?   31.207  21.192  33.434  0.00  0   D
+ATOM     7992    O    O .  ASP   D .  228 ?   25.989  24.005  39.797 -2.14  0   D
+ATOM     8143    C   CZ .  ARG   D .  246 ?   29.189  23.275  34.707  0.00  0   D
+ATOM     8111    C   CA .  GLU   D .  243 ?   33.224  19.274  29.581  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket69_env_atm.cif b/tests/reference_output/123abc_out/pocket69_env_atm.cif
new file mode 100644
index 00000000..1bf2839b
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket69_env_atm.cif
@@ -0,0 +1,116 @@
+data_pocket69_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1175    C   CA .  ARG   A .  159 ?   21.357  22.136  28.711  0.00  0   A
+ATOM     1176    C    C .  ARG   A .  159 ?   22.526  21.181  28.364  0.00  0   A
+ATOM     1177    O    O .  ARG   A .  159 ?   23.515  21.123  29.096  0.00  0   A
+ATOM     1178    C   CB .  ARG   A .  159 ?   20.444  21.513  29.788  0.00  0   A
+ATOM     1179    C   CG .  ARG   A .  159 ?   19.803  22.526  30.803  0.00  0   A
+ATOM     1183    O    O .  LEU   A .  160 ?   25.691  20.875  27.043  0.00  0   A
+ATOM     1187    C    C .  MET   A .  161 ?   26.566  22.884  25.207  0.00  0   A
+ATOM     1188    O    O .  MET   A .  161 ?   26.371  23.347  26.342  0.00  0   A
+ATOM     1193    N    N .  THR   A .  162 ?   27.717  23.001  24.543 -3.28  0   A
+ATOM     1194    C   CA .  THR   A .  162 ?   28.998  23.321  25.160  0.00  0   A
+ATOM     1195    C    C .  THR   A .  162 ?   29.554  24.650  24.630  0.00  0   A
+ATOM     1197    C   CB .  THR   A .  162 ?   30.043  22.165  24.907  0.00  0   A
+ATOM     1198    O  OG1 .  THR   A .  162 ?   29.373  20.894  24.874 -2.55  0   A
+ATOM     1199    C  CG2 .  THR   A .  162 ?   31.106  22.130  26.023  0.00  0   A
+ATOM     1200    N    N .  GLY   A .  163 ?   29.177  25.742  25.272  0.00  0   A
+ATOM     1201    C   CA .  GLY   A .  163 ?   29.773  27.016  24.977  0.00  0   A
+ATOM     1202    C    C .  GLY   A .  163 ?   28.806  28.164  25.169  0.00  0   A
+ATOM     1203    O    O .  GLY   A .  163 ?   27.849  28.070  25.951 -1.62  0   A
+ATOM     1204    N    N .  ASP   A .  164 ?   29.062  29.235  24.428 -0.84  0   A
+ATOM     1205    C   CA .  ASP   A .  164 ?   28.289  30.466  24.504  0.00  0   A
+ATOM     1208    C   CB .  ASP   A .  164 ?   29.178  31.688  24.167  0.00  0   A
+ATOM     1218    C    C .  TYR   A .  166 ?   23.615  29.760  25.978  0.00  0   A
+ATOM     1219    O    O .  TYR   A .  166 ?   24.649  29.371  26.542  0.00  0   A
+ATOM     1228    N    N .  THR   A .  167 ?   22.917  30.835  26.358  0.00  0   A
+ATOM     1229    C   CA .  THR   A .  167 ?   23.247  31.556  27.569  0.00  0   A
+ATOM     1230    C    C .  THR   A .  167 ?   22.070  31.618  28.522  0.00  0   A
+ATOM     1232    C   CB .  THR   A .  167 ?   23.892  32.960  27.322  0.00  0   A
+ATOM     1234    C  CG2 .  THR   A .  167 ?   25.370  32.813  26.818  0.00  0   A
+ATOM     1235    N    N .  ALA   A .  168 ?   22.374  31.786  29.812 -2.19  0   A
+ATOM     1236    C   CA .  ALA   A .  168 ?   21.345  31.742  30.855  0.00  0   A
+ATOM     1239    C   CB .  ALA   A .  168 ?   21.952  31.542  32.252  0.00  0   A
+ATOM     1257    C    C .  GLY   A .  171 ?   16.881  28.422  33.539  0.00  0   A
+ATOM     1258    O    O .  GLY   A .  171 ?   17.211  27.237  33.384  0.00  0   A
+ATOM     1269    C   CG .  LYS   A .  173 ?   20.504  27.290  29.820  0.00  0   A
+ATOM     1270    C   CD .  LYS   A .  173 ?   21.971  27.485  30.154  0.00  0   A
+ATOM     1271    C   CE .  LYS   A .  173 ?   22.785  26.331  29.659  0.00  0   A
+ATOM     1272    N   NZ .  LYS   A .  173 ?   24.223  26.737  29.467  0.00  0   A
+ATOM     1635    C  CD1 .  LEU   A .  218 ?   26.663  34.961  24.461  0.00  0   A
+ATOM     3725    O  OD2 .  ASP   B .  217 ?   28.546  31.983  35.884  0.00  0   B
+ATOM     3736    C    C .  SER   B .  219 ?   24.150  32.474  35.811  0.00  0   B
+ATOM     3737    O    O .  SER   B .  219 ?   23.395  31.686  35.276 -1.07  0   B
+ATOM     3738    C   CB .  SER   B .  219 ?   25.152  33.376  33.704  0.00  0   B
+ATOM     3739    O   OG .  SER   B .  219 ?   26.278  32.552  33.887 -2.14  0   B
+ATOM     3745    C   CG .  GLN   B .  220 ?   26.148  29.562  37.290  0.00  0   B
+ATOM     3746    C   CD .  GLN   B .  220 ?   27.330  28.703  37.761  0.00  0   B
+ATOM     3747    O  OE1 .  GLN   B .  220 ?   27.160  27.675  38.447 -2.14  0   B
+ATOM     3748    N  NE2 .  GLN   B .  220 ?   28.541  29.110  37.349 -3.28  0   B
+ATOM     3774    C   CD .  GLU   B .  223 ?   21.775  28.184  36.070  0.00  0   B
+ATOM     3775    O  OE1 .  GLU   B .  223 ?   22.737  27.521  36.550  0.00  0   B
+ATOM     3776    O  OE2 .  GLU   B .  223 ?   21.549  28.266  34.820  0.00  0   B
+ATOM     7992    O    O .  ASP   D .  228 ?   25.989  24.005  39.797 -2.14  0   D
+ATOM     8012    O    O .  ARG   D .  230 ?   30.368  27.199  38.170  0.00  0   D
+ATOM     8023    O    O .  MET   D .  231 ?   32.651  26.372  36.044  0.00  0   D
+ATOM     8028    N    N .  GLU   D .  232 ?   32.804  28.609  36.099 -2.19  0   D
+ATOM     8029    C   CA .  GLU   D .  232 ?   32.484  28.804  34.670  0.00  0   D
+ATOM     8030    C    C .  GLU   D .  232 ?   33.682  28.488  33.777  0.00  0   D
+ATOM     8032    C   CB .  GLU   D .  232 ?   32.101  30.270  34.438  0.00  0   D
+ATOM     8033    C   CG .  GLU   D .  232 ?   31.172  30.415  33.277  0.00  0   D
+ATOM     8034    C   CD .  GLU   D .  232 ?   31.095  31.843  32.732  0.00  0   D
+ATOM     8036    O  OE2 .  GLU   D .  232 ?   30.590  32.002  31.571  0.00  0   D
+ATOM     8037    N    N .  ARG   D .  233 ?   33.434  28.216  32.500  0.00  0   D
+ATOM     8038    C   CA .  ARG   D .  233 ?   34.480  28.055  31.480  0.00  0   D
+ATOM     8041    C   CB .  ARG   D .  233 ?   33.894  27.887  30.079  0.00  0   D
+ATOM     8042    C   CG .  ARG   D .  233 ?   34.832  27.135  29.111  0.00  0   D
+ATOM     8043    C   CD .  ARG   D .  233 ?   34.194  26.876  27.738  0.00  0   D
+ATOM     8044    N   NE .  ARG   D .  233 ?   33.630  28.125  27.245 -2.19  0   D
+ATOM     8045    C   CZ .  ARG   D .  233 ?   34.251  28.961  26.430  0.00  0   D
+ATOM     8047    N  NH2 .  ARG   D .  233 ?   33.659  30.106  26.093 -4.79  0   D
+ATOM     8100    C    C .  TYR   D .  242 ?   34.481  21.268  30.311  0.00  0   D
+ATOM     8101    O    O .  TYR   D .  242 ?   34.149  21.117  31.489  0.00  0   D
+ATOM     8103    C   CG .  TYR   D .  242 ?   33.929  24.173  30.678  0.00  0   D
+ATOM     8105    C  CD2 .  TYR   D .  242 ?   32.552  24.231  30.543  0.00  0   D
+ATOM     8107    C  CE2 .  TYR   D .  242 ?   31.743  24.684  31.589  0.00  0   D
+ATOM     8108    C   CZ .  TYR   D .  242 ?   32.325  25.055  32.788  0.00  0   D
+ATOM     8109    O   OH .  TYR   D .  242 ?   31.496  25.483  33.808 -2.14  0   D
+ATOM     8110    N    N .  GLU   D .  243 ?   34.031  20.485  29.338  0.00  0   D
+ATOM     8111    C   CA .  GLU   D .  243 ?   33.224  19.274  29.581  0.00  0   D
+ATOM     8112    C    C .  GLU   D .  243 ?   33.911  18.359  30.524  0.00  0   D
+ATOM     8113    O    O .  GLU   D .  243 ?   33.307  17.882  31.476 -1.07  0   D
+ATOM     8114    C   CB .  GLU   D .  243 ?   33.026  18.463  28.302  0.00  0   D
+ATOM     8115    C   CG .  GLU   D .  243 ?   31.855  18.898  27.435  0.00  0   D
+ATOM     8116    C   CD .  GLU   D .  243 ?   32.058  18.467  25.971  0.00  0   D
+ATOM     8136    C   CA .  ARG   D .  246 ?   32.491  19.430  34.606  0.00  0   D
+ATOM     8137    C    C .  ARG   D .  246 ?   32.347  17.982  35.077  0.00  0   D
+ATOM     8138    O    O .  ARG   D .  246 ?   31.809  17.734  36.185 -1.07  0   D
+ATOM     8139    C   CB .  ARG   D .  246 ?   31.363  19.756  33.630  0.00  0   D
+ATOM     8140    C   CG .  ARG   D .  246 ?   31.207  21.192  33.434  0.00  0   D
+ATOM     8141    C   CD .  ARG   D .  246 ?   31.167  21.798  34.809  0.00  0   D
+ATOM     8142    N   NE .  ARG   D .  246 ?   30.503  23.078  34.713  0.00  0   D
+ATOM     8143    C   CZ .  ARG   D .  246 ?   29.189  23.275  34.707  0.00  0   D
+ATOM     8144    N  NH1 .  ARG   D .  246 ?   28.330  22.273  34.849  0.00  0   D
+ATOM     8145    N  NH2 .  ARG   D .  246 ?   28.749  24.514  34.580  0.00  0   D
+ATOM     8146    N    N .  ALA   D .  247 ?   32.881  17.050  34.270 -1.09  0   D
+ATOM     8147    C   CA .  ALA   D .  247 ?   32.751  15.640  34.530  0.00  0   D
+ATOM     8150    C   CB .  ALA   D .  247 ?   33.090  14.823  33.271  0.00  0   D
+ATOM     8179    N  NE2 .  GLN   D .  250 ?   28.626  15.773  35.556  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket69_vert.pqr b/tests/reference_output/123abc_out/pocket69_vert.pqr
new file mode 100644
index 00000000..8b22325b
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket69_vert.pqr
@@ -0,0 +1,107 @@
+ATOM      1    C STP    69      29.491  34.214  27.844    0.00     4.47
+ATOM      2    C STP    69      28.956  31.937  28.042    0.00     3.89
+ATOM      3    O STP    69      28.526  31.081  28.368    0.00     3.92
+ATOM      4    O STP    69      30.266  30.927  27.835    0.00     3.90
+ATOM      5    O STP    69      30.375  30.735  27.425    0.00     3.60
+ATOM      6    O STP    69      30.220  30.607  27.920    0.00     3.93
+ATOM      7    O STP    69      26.890  23.454  30.722    0.00     4.41
+ATOM      8    O STP    69      27.600  24.189  30.413    0.00     4.33
+ATOM      9    O STP    69      25.261  29.861  31.388    0.00     3.81
+ATOM     10    O STP    69      24.958  28.913  32.775    0.00     4.03
+ATOM     11    O STP    69      24.507  28.814  32.578    0.00     3.75
+ATOM     12    O STP    69      30.376  30.053  28.199    0.00     3.90
+ATOM     13    O STP    69      30.350  29.967  28.258    0.00     3.90
+ATOM     14    O STP    69      30.222  30.563  27.936    0.00     3.93
+ATOM     15    O STP    69      30.064  30.564  27.980    0.00     3.90
+ATOM     16    O STP    69      30.174  30.577  27.941    0.00     3.92
+ATOM     17    O STP    69      28.133  25.641  29.203    0.00     4.07
+ATOM     18    O STP    69      28.297  25.681  29.388    0.00     4.21
+ATOM     19    O STP    69      28.267  25.563  29.380    0.00     4.21
+ATOM     20    O STP    69      26.810  30.437  30.143    0.00     4.33
+ATOM     21    O STP    69      26.836  30.165  30.255    0.00     4.38
+ATOM     22    O STP    69      27.492  30.355  29.380    0.00     4.14
+ATOM     23    O STP    69      27.327  29.707  29.914    0.00     4.32
+ATOM     24    O STP    69      26.345  30.531  30.183    0.00     4.18
+ATOM     25    O STP    69      26.367  30.525  30.203    0.00     4.21
+ATOM     26    O STP    69      26.297  30.314  30.310    0.00     4.22
+ATOM     27    O STP    69      27.382  28.987  31.551    0.00     4.40
+ATOM     28    O STP    69      27.203  28.292  32.549    0.00     4.56
+ATOM     29    O STP    69      28.460  27.536  31.464    0.00     4.35
+ATOM     30    O STP    69      28.278  27.571  31.283    0.00     4.52
+ATOM     31    O STP    69      28.410  28.183  30.452    0.00     4.54
+ATOM     32    O STP    69      29.534  28.082  29.975    0.00     4.36
+ATOM     33    O STP    69      28.574  27.835  30.490    0.00     4.60
+ATOM     34    O STP    69      25.570  27.950  33.356    0.00     4.29
+ATOM     35    O STP    69      25.526  28.381  33.211    0.00     4.29
+ATOM     36    O STP    69      25.804  27.523  33.452    0.00     4.36
+ATOM     37    O STP    69      26.573  28.141  33.040    0.00     4.50
+ATOM     38    O STP    69      23.898  26.706  32.876    0.00     3.42
+ATOM     39    O STP    69      24.232  25.734  33.321    0.00     3.98
+ATOM     40    O STP    69      24.491  24.887  33.469    0.00     4.42
+ATOM     41    O STP    69      30.245  27.030  28.852    0.00     3.90
+ATOM     42    O STP    69      30.394  26.781  28.720    0.00     3.80
+ATOM     43    O STP    69      30.171  26.912  28.833    0.00     3.88
+ATOM     44    O STP    69      30.724  26.423  28.410    0.00     3.56
+ATOM     45    O STP    69      30.402  26.770  28.715    0.00     3.80
+ATOM     46    C STP    69      30.973  26.695  28.812    0.00     3.40
+ATOM     47    C STP    69      30.619  26.830  28.856    0.00     3.65
+ATOM     48    O STP    69      30.178  28.922  29.073    0.00     3.99
+ATOM     49    O STP    69      30.230  27.120  28.917    0.00     3.92
+ATOM     50    O STP    69      29.538  28.082  29.972    0.00     4.36
+ATOM     51    C STP    69      29.539  28.083  29.974    0.00     4.36
+ATOM     52    C STP    69      30.206  27.951  30.646    0.00     3.73
+ATOM     53    O STP    69      24.937  28.944  32.811    0.00     4.00
+ATOM     54    O STP    69      24.890  28.786  34.183    0.00     3.44
+ATOM     55    O STP    69      25.328  28.649  33.439    0.00     4.04
+ATOM     56    O STP    69      25.889  23.520  31.637    0.00     4.22
+ATOM     57    O STP    69      24.735  23.602  32.585    0.00     4.45
+ATOM     58    O STP    69      24.690  23.890  32.859    0.00     4.45
+ATOM     59    O STP    69      27.082  23.185  30.705    0.00     4.42
+ATOM     60    O STP    69      27.237  22.896  30.632    0.00     4.40
+ATOM     61    O STP    69      27.967  22.639  30.432    0.00     4.45
+ATOM     62    O STP    69      20.321  25.423  32.927    0.00     3.63
+ATOM     63    O STP    69      22.886  24.187  33.578    0.00     4.47
+ATOM     64    C STP    69      20.864  25.324  32.833    0.00     3.62
+ATOM     65    C STP    69      21.566  25.032  32.945    0.00     3.74
+ATOM     66    C STP    69      25.718  32.719  30.306    0.00     3.51
+ATOM     67    O STP    69      25.860  32.394  30.337    0.00     3.58
+ATOM     68    O STP    69      27.359  34.416  30.219    0.00     4.25
+ATOM     69    O STP    69      25.923  26.544  35.311    0.00     3.56
+ATOM     70    O STP    69      25.936  26.702  35.109    0.00     3.60
+ATOM     71    O STP    69      30.067  16.244  32.475    0.00     3.43
+ATOM     72    O STP    69      29.895  16.409  32.071    0.00     3.76
+ATOM     73    O STP    69      29.833  16.692  32.145    0.00     3.73
+ATOM     74    O STP    69      27.378  19.517  31.190    0.00     4.68
+ATOM     75    O STP    69      29.087  24.364  28.846    0.00     3.83
+ATOM     76    C STP    69      29.112  24.018  28.909    0.00     3.81
+ATOM     77    C STP    69      29.175  24.359  28.810    0.00     3.80
+ATOM     78    O STP    69      29.117  27.878  34.231    0.00     3.40
+ATOM     79    O STP    69      27.139  27.834  34.154    0.00     3.71
+ATOM     80    O STP    69      27.672  29.047  33.672    0.00     3.78
+ATOM     81    O STP    69      27.405  29.228  34.027    0.00     3.51
+ATOM     82    O STP    69      27.333  28.392  33.243    0.00     4.34
+ATOM     83    O STP    69      27.262  28.373  33.270    0.00     4.34
+ATOM     84    O STP    69      28.942  20.634  28.350    0.00     3.51
+ATOM     85    C STP    69      29.812  24.331  28.394    0.00     3.48
+ATOM     86    C STP    69      29.136  23.553  28.972    0.00     3.82
+ATOM     87    C STP    69      29.009  22.979  29.279    0.00     3.96
+ATOM     88    O STP    69      28.830  22.184  29.664    0.00     4.29
+ATOM     89    C STP    69      28.531  19.724  30.233    0.00     4.42
+ATOM     90    C STP    69      29.041  21.870  29.784    0.00     4.30
+ATOM     91    C STP    69      28.922  21.891  29.788    0.00     4.36
+ATOM     92    C STP    69      29.862  21.445  29.719    0.00     3.96
+ATOM     93    C STP    69      29.054  21.252  29.705    0.00     4.31
+ATOM     94    O STP    69      28.166  22.340  30.418    0.00     4.43
+ATOM     95    O STP    69      27.523  19.734  31.102    0.00     4.60
+ATOM     96    O STP    69      24.948  24.208  35.903    0.00     4.04
+ATOM     97    O STP    69      25.545  25.134  36.309    0.00     3.69
+ATOM     98    C STP    69      28.417  22.505  30.803    0.00     4.05
+ATOM     99    O STP    69      27.776  23.048  30.524    0.00     4.42
+ATOM    100    O STP    69      27.796  22.996  30.516    0.00     4.42
+ATOM    101    O STP    69      27.748  23.040  30.533    0.00     4.42
+ATOM    102    C STP    69      29.606  18.336  30.511    0.00     3.85
+ATOM    103    C STP    69      29.529  19.842  30.296    0.00     3.81
+ATOM    104    C STP    69      29.967  21.419  29.740    0.00     3.90
+ATOM    105    C STP    69      30.145  21.467  29.618    0.00     3.78
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket6_atm.cif b/tests/reference_output/123abc_out/pocket6_atm.cif
new file mode 100644
index 00000000..49333d1f
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket6_atm.cif
@@ -0,0 +1,85 @@
+data_pocket6_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     6:
+0  - Pocket Score                      : 0.3116
+1  - Drug Score                        : 0.3647
+2  - Number of alpha spheres           :    72
+3  - Mean alpha-sphere radius          : 4.0509
+4  - Mean alpha-sphere Solvent Acc.    : 0.5072
+5  - Mean B-factor of pocket residues  : 0.2835
+6  - Hydrophobicity Score              : 40.0000
+7  - Polarity Score                    :     6
+8  - Amino Acid based volume Score     : 4.2941
+9  - Pocket volume (Monte Carlo)       : 598.0305
+10  -Pocket volume (convex hull)       : 121.9056
+11 - Charge Score                      :     0
+12 - Local hydrophobic density Score   : 49.3077
+13 - Number of apolar alpha sphere     :    52
+14 - Proportion of apolar alpha sphere : 0.7222
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1142    C   CG .  ASP   A .  154 ?   13.312  20.654  19.796  0.00  0   A
+ATOM      400    O  OE2 .  GLU   A .   59 ?   12.114  15.014  21.842 -1.07  0   A
+ATOM     1143    O  OD1 .  ASP   A .  154 ?   14.412  20.900  20.316 -3.21  0   A
+ATOM     1144    O  OD2 .  ASP   A .  154 ?   12.266  21.130  20.251  0.00  0   A
+ATOM     1140    O    O .  ASP   A .  154 ?   14.624  17.507  19.553 -1.07  0   A
+ATOM     1141    C   CB .  ASP   A .  154 ?   13.229  19.796  18.550  0.00  0   A
+ATOM     1137    N    N .  ASP   A .  154 ?   14.471  18.582  16.816  0.00  0   A
+ATOM      424    S   SD .  MET   A .   63 ?    9.944  12.949  18.625  0.00  0   A
+ATOM     1134    C    C .  ALA   A .  153 ?   14.369  19.128  15.617  0.00  0   A
+ATOM      489    C  CD2 .  LEU   A .   71 ?    9.566  18.732  12.045  0.00  0   A
+ATOM     1156    N    N .  GLY   A .  156 ?   16.756  19.212  22.006  0.00  0   A
+ATOM     1135    O    O .  ALA   A .  153 ?   14.284  20.322  15.474  0.00  0   A
+ATOM      397    C   CG .  GLU   A .   59 ?    9.954  15.124  22.702  0.00  0   A
+ATOM      425    C   CE .  MET   A .   63 ?    9.782  13.413  20.304  0.00  0   A
+ATOM      416    C  CG1 .  VAL   A .   62 ?    5.272  17.811  19.486  0.00  0   A
+ATOM      417    C  CG2 .  VAL   A .   62 ?    4.315  17.759  21.737  0.00  0   A
+ATOM      968    C   CB .  PHE   A .  132 ?    3.686  22.969  16.242  0.00  0   A
+ATOM      969    C   CG .  PHE   A .  132 ?    2.953  21.762  16.699  0.00  0   A
+ATOM      971    C  CD2 .  PHE   A .  132 ?    2.833  21.466  18.051  0.00  0   A
+ATOM      990    C  CD2 .  HIS   A .  134 ?   11.957  23.072  15.280  0.00  0   A
+ATOM     1133    C   CA .  ALA   A .  153 ?   14.382  18.205  14.396  0.00  0   A
+ATOM      423    C   CG .  MET   A .   63 ?    8.428  13.747  18.103  0.00  0   A
+ATOM      392    N    N .  GLU   A .   59 ?    6.891  15.218  24.902 -1.09  0   A
+ATOM      389    C    C .  LYS   A .   58 ?    5.562  15.398  24.907  0.00  0   A
+ATOM      391    C   CB .  LYS   A .   58 ?    5.163  17.030  26.795  0.00  0   A
+ATOM      398    C   CD .  GLU   A .   59 ?   11.441  15.015  22.886  0.00  0   A
+ATOM      395    O    O .  GLU   A .   59 ?    6.875  14.333  21.593  0.00  0   A
+ATOM      978    O    O .  ILE   A .  133 ?    7.209  24.791  18.831 -2.14  0   A
+ATOM      984    C   CA .  HIS   A .  134 ?    9.513  24.934  17.212  0.00  0   A
+ATOM      934    C  CD2 .  LEU   A .  127 ?    5.812  21.031  13.509  0.00  0   A
+ATOM      933    C  CD1 .  LEU   A .  127 ?    7.770  22.680  13.369  0.00  0   A
+ATOM      495    C  CG1 .  VAL   A .   72 ?   13.165  14.244  14.057  0.00  0   A
+ATOM      451    C  CD1 .  ILE   A .   66 ?    6.203  17.365  15.425  0.00  0   A
+ATOM      493    O    O .  VAL   A .   72 ?   10.313  13.401  12.772 -2.14  0   A
+ATOM      393    C   CA .  GLU   A .   59 ?    7.662  15.161  23.680  0.00  0   A
+ATOM      362    O    O .  GLU   A .   55 ?    8.846  16.029  27.207 -4.29  0   A
+ATOM      415    C   CB .  VAL   A .   62 ?    4.900  16.928  20.663  0.00  0   A
+ATOM      396    C   CB .  GLU   A .   59 ?    9.156  15.090  23.981  0.00  0   A
+ATOM      399    O  OE1 .  GLU   A .   59 ?   11.933  14.979  24.035 -0.54  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+ATOM      293    N   NZ .  LYS   A .   44 ?   14.875  14.916  24.640 -1.51  0   A
+ATOM      986    O    O .  HIS   A .  134 ?   10.426  24.693  19.439  0.00  0   A
+ATOM     1128    O    O .  VAL   A .  152 ?   12.984  17.883  11.972  0.00  0   A
+# 
diff --git a/tests/reference_output/123abc_out/pocket6_env_atm.cif b/tests/reference_output/123abc_out/pocket6_env_atm.cif
new file mode 100644
index 00000000..1ca49ef3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket6_env_atm.cif
@@ -0,0 +1,93 @@
+data_pocket6_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM      293    N   NZ .  LYS   A .   44 ?   14.875  14.916  24.640 -1.51  0   A
+ATOM      361    C    C .  GLU   A .   55 ?    9.132  15.840  28.388  0.00  0   A
+ATOM      362    O    O .  GLU   A .   55 ?    8.846  16.029  27.207 -4.29  0   A
+ATOM      388    C   CA .  LYS   A .   58 ?    4.944  15.597  26.296  0.00  0   A
+ATOM      389    C    C .  LYS   A .   58 ?    5.562  15.398  24.907  0.00  0   A
+ATOM      390    O    O .  LYS   A .   58 ?    4.841  15.327  23.884  0.00  0   A
+ATOM      391    C   CB .  LYS   A .   58 ?    5.163  17.030  26.795  0.00  0   A
+ATOM      392    N    N .  GLU   A .   59 ?    6.891  15.218  24.902 -1.09  0   A
+ATOM      393    C   CA .  GLU   A .   59 ?    7.662  15.161  23.680  0.00  0   A
+ATOM      394    C    C .  GLU   A .   59 ?    7.209  14.055  22.747  0.00  0   A
+ATOM      395    O    O .  GLU   A .   59 ?    6.875  14.333  21.593  0.00  0   A
+ATOM      396    C   CB .  GLU   A .   59 ?    9.156  15.090  23.981  0.00  0   A
+ATOM      397    C   CG .  GLU   A .   59 ?    9.954  15.124  22.702  0.00  0   A
+ATOM      398    C   CD .  GLU   A .   59 ?   11.441  15.015  22.886  0.00  0   A
+ATOM      399    O  OE1 .  GLU   A .   59 ?   11.933  14.979  24.035 -0.54  0   A
+ATOM      400    O  OE2 .  GLU   A .   59 ?   12.114  15.014  21.842 -1.07  0   A
+ATOM      415    C   CB .  VAL   A .   62 ?    4.900  16.928  20.663  0.00  0   A
+ATOM      416    C  CG1 .  VAL   A .   62 ?    5.272  17.811  19.486  0.00  0   A
+ATOM      417    C  CG2 .  VAL   A .   62 ?    4.315  17.759  21.737  0.00  0   A
+ATOM      418    N    N .  MET   A .   63 ?    5.352  14.348  19.062  0.00  0   A
+ATOM      422    C   CB .  MET   A .   63 ?    7.184  12.926  18.302  0.00  0   A
+ATOM      423    C   CG .  MET   A .   63 ?    8.428  13.747  18.103  0.00  0   A
+ATOM      424    S   SD .  MET   A .   63 ?    9.944  12.949  18.625  0.00  0   A
+ATOM      425    C   CE .  MET   A .   63 ?    9.782  13.413  20.304  0.00  0   A
+ATOM      449    C  CG1 .  ILE   A .   66 ?    5.654  16.332  14.389  0.00  0   A
+ATOM      451    C  CD1 .  ILE   A .   66 ?    6.203  17.365  15.425  0.00  0   A
+ATOM      486    C   CB .  LEU   A .   71 ?    9.092  16.786  10.601  0.00  0   A
+ATOM      489    C  CD2 .  LEU   A .   71 ?    9.566  18.732  12.045  0.00  0   A
+ATOM      490    N    N .  VAL   A .   72 ?   11.996  15.227  11.256  0.00  0   A
+ATOM      492    C    C .  VAL   A .   72 ?   11.295  12.985  12.095  0.00  0   A
+ATOM      493    O    O .  VAL   A .   72 ?   10.313  13.401  12.772 -2.14  0   A
+ATOM      494    C   CB .  VAL   A .   72 ?   13.664  14.044  12.680  0.00  0   A
+ATOM      495    C  CG1 .  VAL   A .   72 ?   13.165  14.244  14.057  0.00  0   A
+ATOM      932    C   CG .  LEU   A .  127 ?    6.465  22.219  12.751  0.00  0   A
+ATOM      933    C  CD1 .  LEU   A .  127 ?    7.770  22.680  13.369  0.00  0   A
+ATOM      934    C  CD2 .  LEU   A .  127 ?    5.812  21.031  13.509  0.00  0   A
+ATOM      968    C   CB .  PHE   A .  132 ?    3.686  22.969  16.242  0.00  0   A
+ATOM      969    C   CG .  PHE   A .  132 ?    2.953  21.762  16.699  0.00  0   A
+ATOM      970    C  CD1 .  PHE   A .  132 ?    2.404  20.888  15.771  0.00  0   A
+ATOM      971    C  CD2 .  PHE   A .  132 ?    2.833  21.466  18.051  0.00  0   A
+ATOM      973    C  CE2 .  PHE   A .  132 ?    2.148  20.321  18.471  0.00  0   A
+ATOM      975    N    N .  ILE   A .  133 ?    4.960  25.432  17.474  0.00  0   A
+ATOM      977    C    C .  ILE   A .  133 ?    7.230  25.553  17.865  0.00  0   A
+ATOM      978    O    O .  ILE   A .  133 ?    7.209  24.791  18.831 -2.14  0   A
+ATOM      983    N    N .  HIS   A .  134 ?    8.275  25.677  17.028  0.00  0   A
+ATOM      984    C   CA .  HIS   A .  134 ?    9.513  24.934  17.212  0.00  0   A
+ATOM      985    C    C .  HIS   A .  134 ?   10.215  25.450  18.462  0.00  0   A
+ATOM      986    O    O .  HIS   A .  134 ?   10.426  24.693  19.439  0.00  0   A
+ATOM      987    C   CB .  HIS   A .  134 ?   10.417  25.059  15.949  0.00  0   A
+ATOM      988    C   CG .  HIS   A .  134 ?   11.637  24.180  15.990  0.00  0   A
+ATOM      989    N  ND1 .  HIS   A .  134 ?   12.667  24.361  16.905  0.00  0   A
+ATOM      990    C  CD2 .  HIS   A .  134 ?   11.957  23.072  15.280  0.00  0   A
+ATOM      992    N  NE2 .  HIS   A .  134 ?   13.173  22.627  15.750  0.00  0   A
+ATOM     1127    C    C .  VAL   A .  152 ?   13.801  18.796  12.069  0.00  0   A
+ATOM     1128    O    O .  VAL   A .  152 ?   12.984  17.883  11.972  0.00  0   A
+ATOM     1130    C  CG1 .  VAL   A .  152 ?   12.610  21.463  12.130  0.00  0   A
+ATOM     1132    N    N .  ALA   A .  153 ?   14.511  19.012  13.175  0.00  0   A
+ATOM     1133    C   CA .  ALA   A .  153 ?   14.382  18.205  14.396  0.00  0   A
+ATOM     1134    C    C .  ALA   A .  153 ?   14.369  19.128  15.617  0.00  0   A
+ATOM     1135    O    O .  ALA   A .  153 ?   14.284  20.322  15.474  0.00  0   A
+ATOM     1136    C   CB .  ALA   A .  153 ?   15.518  17.175  14.468  0.00  0   A
+ATOM     1137    N    N .  ASP   A .  154 ?   14.471  18.582  16.816  0.00  0   A
+ATOM     1138    C   CA .  ASP   A .  154 ?   14.609  19.369  18.029  0.00  0   A
+ATOM     1139    C    C .  ASP   A .  154 ?   15.263  18.428  19.031  0.00  0   A
+ATOM     1140    O    O .  ASP   A .  154 ?   14.624  17.507  19.553 -1.07  0   A
+ATOM     1141    C   CB .  ASP   A .  154 ?   13.229  19.796  18.550  0.00  0   A
+ATOM     1142    C   CG .  ASP   A .  154 ?   13.312  20.654  19.796  0.00  0   A
+ATOM     1143    O  OD1 .  ASP   A .  154 ?   14.412  20.900  20.316 -3.21  0   A
+ATOM     1144    O  OD2 .  ASP   A .  154 ?   12.266  21.130  20.251  0.00  0   A
+ATOM     1147    C    C .  PHE   A .  155 ?   17.363  18.077  21.601  0.00  0   A
+ATOM     1148    O    O .  PHE   A .  155 ?   18.053  17.370  22.341 -5.36  0   A
+ATOM     1156    N    N .  GLY   A .  156 ?   16.756  19.212  22.006  0.00  0   A
+ATOM     1157    C   CA .  GLY   A .  156 ?   16.836  19.696  23.400  0.00  0   A
+#
diff --git a/tests/reference_output/123abc_out/pocket6_vert.pqr b/tests/reference_output/123abc_out/pocket6_vert.pqr
new file mode 100644
index 00000000..df3a9698
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket6_vert.pqr
@@ -0,0 +1,74 @@
+ATOM      1    O STP     6      12.994  18.547  22.948    0.00     3.80
+ATOM      2    O STP     6      13.084  18.471  22.793    0.00     3.71
+ATOM      3    O STP     6      11.316  16.493  17.756    0.00     3.90
+ATOM      4    O STP     6      11.011  16.648  18.534    0.00     3.85
+ATOM      5    C STP     6      10.360  17.864  16.111    0.00     4.23
+ATOM      6    O STP     6      13.186  18.456  22.888    0.00     3.75
+ATOM      7    C STP     6      10.469  19.479  15.785    0.00     3.92
+ATOM      8    C STP     6       9.955  17.397  19.264    0.00     4.12
+ATOM      9    C STP     6       9.526  17.950  19.548    0.00     4.26
+ATOM     10    O STP     6      10.292  17.860  20.052    0.00     3.82
+ATOM     11    C STP     6       8.528  19.431  22.237    0.00     4.56
+ATOM     12    C STP     6       6.539  20.809  17.522    0.00     3.80
+ATOM     13    C STP     6      10.468  19.481  15.785    0.00     3.92
+ATOM     14    C STP     6      10.554  17.433  15.898    0.00     4.18
+ATOM     15    C STP     6      10.876  16.705  18.588    0.00     3.87
+ATOM     16    C STP     6      10.881  16.711  18.581    0.00     3.88
+ATOM     17    C STP     6      10.295  17.144  19.013    0.00     3.98
+ATOM     18    C STP     6       9.950  17.399  19.263    0.00     4.12
+ATOM     19    C STP     6       9.557  17.709  19.301    0.00     4.29
+ATOM     20    C STP     6      11.151  16.570  17.583    0.00     3.96
+ATOM     21    C STP     6       6.662  18.546  24.110    0.00     3.43
+ATOM     22    O STP     6      11.048  18.320  21.890    0.00     3.47
+ATOM     23    C STP     6       8.736  16.637  19.894    0.00     3.41
+ATOM     24    C STP     6       8.698  16.858  19.841    0.00     3.57
+ATOM     25    O STP     6       8.480  20.553  17.811    0.00     4.54
+ATOM     26    C STP     6       6.722  21.040  17.801    0.00     3.92
+ATOM     27    C STP     6       7.054  20.914  17.438    0.00     4.12
+ATOM     28    C STP     6       7.056  21.826  16.794    0.00     3.60
+ATOM     29    O STP     6      12.198  15.664  17.381    0.00     3.74
+ATOM     30    C STP     6      11.238  16.274  16.877    0.00     3.97
+ATOM     31    C STP     6      10.100  16.484  15.306    0.00     4.00
+ATOM     32    C STP     6      10.062  16.312  15.504    0.00     4.00
+ATOM     33    C STP     6      10.486  17.003  16.086    0.00     4.35
+ATOM     34    C STP     6       9.379  17.927  18.253    0.00     4.29
+ATOM     35    C STP     6      10.356  17.854  16.115    0.00     4.24
+ATOM     36    C STP     6      10.371  17.267  16.537    0.00     4.31
+ATOM     37    C STP     6      10.493  17.110  15.951    0.00     4.33
+ATOM     38    C STP     6      10.494  17.085  15.942    0.00     4.33
+ATOM     39    C STP     6      10.496  17.084  15.955    0.00     4.33
+ATOM     40    C STP     6       8.606  19.848  15.181    0.00     3.46
+ATOM     41    C STP     6       9.722  19.593  16.187    0.00     4.23
+ATOM     42    C STP     6       9.381  19.931  15.985    0.00     4.12
+ATOM     43    C STP     6       8.946  19.533  17.977    0.00     4.33
+ATOM     44    C STP     6       7.197  20.873  17.429    0.00     4.16
+ATOM     45    C STP     6       7.904  20.857  17.255    0.00     4.29
+ATOM     46    C STP     6       6.597  20.694  17.311    0.00     3.85
+ATOM     47    C STP     6       6.841  20.797  17.356    0.00     3.99
+ATOM     48    C STP     6       6.543  20.685  17.203    0.00     3.78
+ATOM     49    C STP     6       8.948  20.401  17.298    0.00     4.50
+ATOM     50    C STP     6       8.497  20.529  17.765    0.00     4.55
+ATOM     51    C STP     6       8.436  20.559  17.748    0.00     4.54
+ATOM     52    C STP     6       8.099  20.814  17.292    0.00     4.36
+ATOM     53    C STP     6       8.889  20.461  17.325    0.00     4.52
+ATOM     54    C STP     6       8.801  20.545  17.131    0.00     4.45
+ATOM     55    C STP     6       7.255  19.128  24.094    0.00     4.01
+ATOM     56    O STP     6       8.048  19.374  24.583    0.00     4.33
+ATOM     57    C STP     6       8.452  19.254  22.201    0.00     4.42
+ATOM     58    C STP     6       8.127  18.722  22.050    0.00     3.94
+ATOM     59    C STP     6       8.201  18.163  21.655    0.00     3.66
+ATOM     60    C STP     6       8.531  19.487  22.377    0.00     4.60
+ATOM     61    C STP     6       8.793  19.635  22.987    0.00     4.67
+ATOM     62    O STP     6      10.860  19.232  23.947    0.00     4.39
+ATOM     63    O STP     6      10.715  19.382  24.179    0.00     4.57
+ATOM     64    O STP     6      13.001  18.719  23.303    0.00     3.96
+ATOM     65    O STP     6      13.716  17.861  23.124    0.00     3.51
+ATOM     66    O STP     6      13.668  18.036  23.375    0.00     3.58
+ATOM     67    O STP     6      12.993  18.580  23.076    0.00     3.87
+ATOM     68    O STP     6      12.871  18.580  23.066    0.00     3.85
+ATOM     69    O STP     6      13.080  18.624  23.204    0.00     3.91
+ATOM     70    O STP     6      13.105  18.539  23.084    0.00     3.87
+ATOM     71    O STP     6       8.851  21.294  18.403    0.00     3.89
+ATOM     72    C STP     6      11.016  17.018  14.859    0.00     3.60
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket70_atm.cif b/tests/reference_output/123abc_out/pocket70_atm.cif
new file mode 100644
index 00000000..f9b92cf1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket70_atm.cif
@@ -0,0 +1,118 @@
+data_pocket70_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket    70:
+0  - Pocket Score                      : -0.3918
+1  - Drug Score                        : 0.0027
+2  - Number of alpha spheres           :   135
+3  - Mean alpha-sphere radius          : 4.0275
+4  - Mean alpha-sphere Solvent Acc.    : 0.4822
+5  - Mean B-factor of pocket residues  : 0.1696
+6  - Hydrophobicity Score              : 16.8824
+7  - Polarity Score                    :     9
+8  - Amino Acid based volume Score     : 4.4118
+9  - Pocket volume (Monte Carlo)       : 1604.7137
+10  -Pocket volume (convex hull)       : 866.0044
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 20.7500
+13 - Number of apolar alpha sphere     :    48
+14 - Proportion of apolar alpha sphere : 0.3556
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5755    S   SD .  MET   C .  210 ?   41.600  39.367  23.890  0.00  0   C
+ATOM     8063    O  OE2 .  GLU   D .  235 ?   36.276  36.259  26.711  0.00  0   D
+ATOM     5756    C   CE .  MET   C .  210 ?   42.166  38.094  25.042  0.00  0   C
+ATOM     5957    N    N .  GLU   C .  235 ?   38.513  41.763  30.858 -0.84  0   C
+ATOM     8061    C   CD .  GLU   D .  235 ?   36.826  35.709  27.712  0.00  0   D
+ATOM     7024    N  NH1 .  ARG   D .  105 ?   46.493  34.710  30.192  0.00  0   D
+ATOM     8059    C   CB .  GLU   D .  235 ?   38.385  33.977  28.685  0.00  0   D
+ATOM     5964    O  OE1 .  GLU   C .  235 ?   40.104  36.930  32.952  0.00  0   C
+ATOM     4953    N  NH1 .  ARG   C .  105 ?   46.583  38.011  30.414  0.00  0   C
+ATOM     7025    N  NH2 .  ARG   D .  105 ?   47.374  35.064  32.352 -0.59  0   D
+ATOM     8060    C   CG .  GLU   D .  235 ?   37.988  34.743  27.431  0.00  0   D
+ATOM     5960    O    O .  GLU   C .  235 ?   40.959  41.746  32.508 -6.17  0   C
+ATOM     5727    C   CA .  THR   C .  207 ?   44.177  42.789  27.176  0.00  0   C
+ATOM     4954    N  NH2 .  ARG   C .  105 ?   47.820  37.814  28.475 -3.03  0   C
+ATOM     5938    C   CG .  GLU   C .  232 ?   33.242  43.095  26.659  0.00  0   C
+ATOM     5701    C  CZ2 .  TRP   C .  203 ?   39.372  43.464  23.404  0.00  0   C
+ATOM     5933    N    N .  GLU   C .  232 ?   33.597  45.706  24.840 -1.51  0   C
+ATOM     5936    O    O .  GLU   C .  232 ?   35.595  45.495  26.540 -2.14  0   C
+ATOM     8062    O  OE1 .  GLU   D .  235 ?   36.480  35.933  28.917  0.00  0   D
+ATOM     5942    O    O .  ARG   C .  233 ?   35.665  43.640  29.619  0.00  0   C
+ATOM     1627    O  OD1 .  ASP   A .  217 ?   29.654  42.813  22.742  0.00  0   A
+ATOM     5913    O   OH .  TYR   C .  229 ?   31.553  43.625  20.392 -1.48  0   C
+ATOM     1625    C   CB .  ASP   A .  217 ?   29.707  40.718  23.735  0.00  0   A
+ATOM     5951    C   CA .  PRO   C .  234 ?   38.309  43.547  29.222  0.00  0   C
+ATOM     5732    C  CG2 .  THR   C .  207 ?   41.953  43.227  26.137  0.00  0   C
+ATOM     5730    C   CB .  THR   C .  207 ?   43.377  42.722  25.884  0.00  0   C
+ATOM     5724    O    O .  ALA   C .  206 ?   44.035  43.617  29.804 -4.29  0   C
+ATOM     5729    O    O .  THR   C .  207 ?   45.601  41.141  26.375 -3.21  0   C
+ATOM     7882    C   CG .  PRO   D .  214 ?   37.971  33.526  40.684  0.00  0   D
+ATOM     5965    O  OE2 .  GLU   C .  235 ?   38.516  37.075  34.569  0.00  0   C
+ATOM     7850    S   SD .  MET   D .  210 ?   41.206  33.859  37.073  0.00  0   D
+ATOM     7796    C  CZ2 .  TRP   D .  203 ?   38.631  30.148  37.438  0.00  0   D
+ATOM     1612    O    O .  GLY   A .  215 ?   32.322  40.025  19.268  0.00  0   A
+ATOM     8055    N    N .  GLU   D .  235 ?   37.925  32.013  30.013 -5.89  0   D
+ATOM     5930    C   CG .  MET   C .  231 ?   36.113  46.281  21.348  0.00  0   C
+ATOM     5926    C   CA .  MET   C .  231 ?   34.108  46.798  22.791  0.00  0   C
+ATOM     5961    C   CB .  GLU   C .  235 ?   38.864  39.641  32.163  0.00  0   C
+ATOM     5958    C   CA .  GLU   C .  235 ?   38.674  41.172  32.197  0.00  0   C
+ATOM     7851    C   CE .  MET   D .  210 ?   41.784  35.152  35.903  0.00  0   D
+ATOM     5962    C   CG .  GLU   C .  235 ?   39.209  39.119  33.568  0.00  0   C
+ATOM     5963    C   CD .  GLU   C .  235 ?   39.287  37.585  33.691  0.00  0   C
+ATOM     5967    C   CA .  GLY   C .  236 ?   40.408  42.885  35.092  0.00  0   C
+ATOM     1626    C   CG .  ASP   A .  217 ?   29.495  42.204  23.817  0.00  0   A
+ATOM     5954    C   CB .  PRO   C .  234 ?   39.723  43.935  28.784  0.00  0   C
+ATOM     5698    N  NE1 .  TRP   C .  203 ?   38.563  45.422  24.771  0.00  0   C
+ATOM     3709    O    O .  GLY   B .  215 ?   32.021  34.395  41.605  0.00  0   B
+ATOM     8035    O  OE1 .  GLU   D .  232 ?   31.522  32.775  33.485 -1.62  0   D
+ATOM     7883    C   CD .  PRO   D .  214 ?   37.749  32.133  41.295  0.00  0   D
+ATOM     8008    O   OH .  TYR   D .  229 ?   30.983  30.941  40.594 -1.48  0   D
+ATOM     7824    O    O .  THR   D .  207 ?   45.087  32.041  34.585 -2.14  0   D
+ATOM     7822    C   CA .  THR   D .  207 ?   43.500  30.505  33.714  0.00  0   D
+ATOM     8049    C   CA .  PRO   D .  234 ?   37.589  30.237  31.654  0.00  0   D
+ATOM     8040    O    O .  ARG   D .  233 ?   34.849  30.387  31.285 -6.43  0   D
+ATOM     8058    O    O .  GLU   D .  235 ?   40.229  31.503  28.385 -1.21  0   D
+ATOM     8057    C    C .  GLU   D .  235 ?   39.134  31.748  27.863  0.00  0   D
+ATOM     8064    N    N .  GLY   D .  236 ?   38.839  31.402  26.614 -5.47  0   D
+ATOM     8065    C   CA .  GLY   D .  236 ?   39.773  30.663  25.777  0.00  0   D
+ATOM     8052    C   CB .  PRO   D .  234 ?   38.942  29.595  32.016  0.00  0   D
+ATOM     7819    O    O .  ALA   D .  206 ?   43.166  29.530  31.087 -4.69  0   D
+ATOM     5788    C   CD .  PRO   C .  214 ?   38.109  41.719  19.843  0.00  0   C
+ATOM     5800    C  CD1 .  ILE   C .  216 ?   33.256  42.934  16.999  0.00  0   C
+ATOM     5771    C   CA .  TYR   C .  213 ?   37.132  43.722  17.858  0.00  0   C
+ATOM     8032    C   CB .  GLU   D .  232 ?   32.101  30.270  34.438  0.00  0   D
+ATOM     3722    C   CB .  ASP   B .  217 ?   29.353  33.910  37.081  0.00  0   B
+ATOM     3723    C   CG .  ASP   B .  217 ?   28.882  32.500  37.011  0.00  0   B
+ATOM     3724    O  OD1 .  ASP   B .  217 ?   28.872  31.945  38.140  0.00  0   B
+ATOM     5787    C   CG .  PRO   C .  214 ?   38.122  40.331  20.389  0.00  0   C
+ATOM     7827    C  CG2 .  THR   D .  207 ?   41.178  30.296  34.704  0.00  0   D
+ATOM     8028    N    N .  GLU   D .  232 ?   32.804  28.609  36.099 -2.19  0   D
+ATOM     8025    C   CG .  MET   D .  231 ?   35.161  27.795  39.711  0.00  0   D
+ATOM     8021    C   CA .  MET   D .  231 ?   33.132  27.428  38.140  0.00  0   D
+ATOM     8024    C   CB .  MET   D .  231 ?   34.648  27.285  38.356  0.00  0   D
+ATOM     8031    O    O .  GLU   D .  232 ?   34.802  28.476  34.243 -3.21  0   D
+ATOM     7793    N  NE1 .  TRP   D .  203 ?   37.587  28.226  36.202  0.00  0   D
+ATOM     7866    C   CA .  TYR   D .  213 ?   36.447  30.198  43.150  0.00  0   D
+ATOM     7895    C  CD1 .  ILE   D .  216 ?   32.472  31.420  43.961  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket70_env_atm.cif b/tests/reference_output/123abc_out/pocket70_env_atm.cif
new file mode 100644
index 00000000..9c89867c
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket70_env_atm.cif
@@ -0,0 +1,156 @@
+data_pocket70_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     1612    O    O .  GLY   A .  215 ?   32.322  40.025  19.268  0.00  0   A
+ATOM     1621    N    N .  ASP   A .  217 ?   29.581  40.653  21.147  0.00  0   A
+ATOM     1622    C   CA .  ASP   A .  217 ?   29.148  40.081  22.440  0.00  0   A
+ATOM     1625    C   CB .  ASP   A .  217 ?   29.707  40.718  23.735  0.00  0   A
+ATOM     1626    C   CG .  ASP   A .  217 ?   29.495  42.204  23.817  0.00  0   A
+ATOM     1627    O  OD1 .  ASP   A .  217 ?   29.654  42.813  22.742  0.00  0   A
+ATOM     1628    O  OD2 .  ASP   A .  217 ?   29.236  42.748  24.938 -5.36  0   A
+ATOM     3708    C    C .  GLY   B .  215 ?   31.630  35.052  42.556  0.00  0   B
+ATOM     3709    O    O .  GLY   B .  215 ?   32.021  34.395  41.605  0.00  0   B
+ATOM     3718    N    N .  ASP   B .  217 ?   29.220  34.037  39.684  0.00  0   B
+ATOM     3719    C   CA .  ASP   B .  217 ?   28.878  34.647  38.366  0.00  0   B
+ATOM     3722    C   CB .  ASP   B .  217 ?   29.353  33.910  37.081  0.00  0   B
+ATOM     3723    C   CG .  ASP   B .  217 ?   28.882  32.500  37.011  0.00  0   B
+ATOM     3724    O  OD1 .  ASP   B .  217 ?   28.872  31.945  38.140  0.00  0   B
+ATOM     3725    O  OD2 .  ASP   B .  217 ?   28.546  31.983  35.884  0.00  0   B
+ATOM     4950    C   CD .  ARG   C .  105 ?   49.135  38.354  31.831  0.00  0   C
+ATOM     4952    C   CZ .  ARG   C .  105 ?   47.768  37.983  29.768  0.00  0   C
+ATOM     4953    N  NH1 .  ARG   C .  105 ?   46.583  38.011  30.414  0.00  0   C
+ATOM     4954    N  NH2 .  ARG   C .  105 ?   47.820  37.814  28.475 -3.03  0   C
+ATOM     5698    N  NE1 .  TRP   C .  203 ?   38.563  45.422  24.771  0.00  0   C
+ATOM     5699    C  CE2 .  TRP   C .  203 ?   39.397  44.786  23.885  0.00  0   C
+ATOM     5701    C  CZ2 .  TRP   C .  203 ?   39.372  43.464  23.404  0.00  0   C
+ATOM     5703    C  CH2 .  TRP   C .  203 ?   40.363  43.092  22.539  0.00  0   C
+ATOM     5723    C    C .  ALA   C .  206 ?   44.262  44.467  28.933  0.00  0   C
+ATOM     5724    O    O .  ALA   C .  206 ?   44.035  43.617  29.804 -4.29  0   C
+ATOM     5726    N    N .  THR   C .  207 ?   44.321  44.167  27.642  0.00  0   C
+ATOM     5727    C   CA .  THR   C .  207 ?   44.177  42.789  27.176  0.00  0   C
+ATOM     5728    C    C .  THR   C .  207 ?   45.529  42.226  26.884  0.00  0   C
+ATOM     5729    O    O .  THR   C .  207 ?   45.601  41.141  26.375 -3.21  0   C
+ATOM     5730    C   CB .  THR   C .  207 ?   43.377  42.722  25.884  0.00  0   C
+ATOM     5732    C  CG2 .  THR   C .  207 ?   41.953  43.227  26.137  0.00  0   C
+ATOM     5740    C  CD2 .  TYR   C .  208 ?   47.363  41.572  30.167  0.00  0   C
+ATOM     5742    C  CE2 .  TYR   C .  208 ?   47.578  41.887  31.506  0.00  0   C
+ATOM     5755    S   SD .  MET   C .  210 ?   41.600  39.367  23.890  0.00  0   C
+ATOM     5756    C   CE .  MET   C .  210 ?   42.166  38.094  25.042  0.00  0   C
+ATOM     5770    N    N .  TYR   C .  213 ?   38.321  44.307  18.529  0.00  0   C
+ATOM     5771    C   CA .  TYR   C .  213 ?   37.132  43.722  17.858  0.00  0   C
+ATOM     5772    C    C .  TYR   C .  213 ?   37.456  42.332  17.429  0.00  0   C
+ATOM     5774    C   CB .  TYR   C .  213 ?   36.706  44.537  16.637  0.00  0   C
+ATOM     5777    C  CD2 .  TYR   C .  213 ?   35.318  46.429  17.594  0.00  0   C
+ATOM     5782    N    N .  PRO   C .  214 ?   37.929  41.505  18.387  0.00  0   C
+ATOM     5785    O    O .  PRO   C .  214 ?   36.136  39.267  17.969  0.00  0   C
+ATOM     5787    C   CG .  PRO   C .  214 ?   38.122  40.331  20.389  0.00  0   C
+ATOM     5788    C   CD .  PRO   C .  214 ?   38.109  41.719  19.843  0.00  0   C
+ATOM     5798    C  CG1 .  ILE   C .  216 ?   33.564  41.793  16.059  0.00  0   C
+ATOM     5800    C  CD1 .  ILE   C .  216 ?   33.256  42.934  16.999  0.00  0   C
+ATOM     5913    O   OH .  TYR   C .  229 ?   31.553  43.625  20.392 -1.48  0   C
+ATOM     5926    C   CA .  MET   C .  231 ?   34.108  46.798  22.791  0.00  0   C
+ATOM     5927    C    C .  MET   C .  231 ?   33.798  46.856  24.258  0.00  0   C
+ATOM     5929    C   CB .  MET   C .  231 ?   35.623  46.961  22.570  0.00  0   C
+ATOM     5930    C   CG .  MET   C .  231 ?   36.113  46.281  21.348  0.00  0   C
+ATOM     5931    S   SD .  MET   C .  231 ?   37.903  46.303  21.150  0.00  0   C
+ATOM     5933    N    N .  GLU   C .  232 ?   33.597  45.706  24.840 -1.51  0   C
+ATOM     5934    C   CA .  GLU   C .  232 ?   33.225  45.616  26.199  0.00  0   C
+ATOM     5935    C    C .  GLU   C .  232 ?   34.479  45.651  27.061  0.00  0   C
+ATOM     5936    O    O .  GLU   C .  232 ?   35.595  45.495  26.540 -2.14  0   C
+ATOM     5937    C   CB .  GLU   C .  232 ?   32.406  44.340  26.388  0.00  0   C
+ATOM     5938    C   CG .  GLU   C .  232 ?   33.242  43.095  26.659  0.00  0   C
+ATOM     5941    C    C .  ARG   C .  233 ?   36.207  44.721  29.356  0.00  0   C
+ATOM     5942    O    O .  ARG   C .  233 ?   35.665  43.640  29.619  0.00  0   C
+ATOM     5950    N    N .  PRO   C .  234 ?   37.533  44.826  29.082  0.00  0   C
+ATOM     5951    C   CA .  PRO   C .  234 ?   38.309  43.547  29.222  0.00  0   C
+ATOM     5952    C    C .  PRO   C .  234 ?   38.345  43.077  30.676  0.00  0   C
+ATOM     5954    C   CB .  PRO   C .  234 ?   39.723  43.935  28.784  0.00  0   C
+ATOM     5955    C   CG .  PRO   C .  234 ?   39.543  45.195  27.947  0.00  0   C
+ATOM     5957    N    N .  GLU   C .  235 ?   38.513  41.763  30.858 -0.84  0   C
+ATOM     5958    C   CA .  GLU   C .  235 ?   38.674  41.172  32.197  0.00  0   C
+ATOM     5959    C    C .  GLU   C .  235 ?   39.827  41.766  32.965  0.00  0   C
+ATOM     5960    O    O .  GLU   C .  235 ?   40.959  41.746  32.508 -6.17  0   C
+ATOM     5961    C   CB .  GLU   C .  235 ?   38.864  39.641  32.163  0.00  0   C
+ATOM     5962    C   CG .  GLU   C .  235 ?   39.209  39.119  33.568  0.00  0   C
+ATOM     5963    C   CD .  GLU   C .  235 ?   39.287  37.585  33.691  0.00  0   C
+ATOM     5964    O  OE1 .  GLU   C .  235 ?   40.104  36.930  32.952  0.00  0   C
+ATOM     5965    O  OE2 .  GLU   C .  235 ?   38.516  37.075  34.569  0.00  0   C
+ATOM     5966    N    N .  GLY   C .  236 ?   39.492  42.242  34.155 -2.61  0   C
+ATOM     5967    C   CA .  GLY   C .  236 ?   40.408  42.885  35.092  0.00  0   C
+ATOM     7023    C   CZ .  ARG   D .  105 ?   47.546  34.777  31.040  0.00  0   D
+ATOM     7024    N  NH1 .  ARG   D .  105 ?   46.493  34.710  30.192  0.00  0   D
+ATOM     7025    N  NH2 .  ARG   D .  105 ?   47.374  35.064  32.352 -0.59  0   D
+ATOM     7793    N  NE1 .  TRP   D .  203 ?   37.587  28.226  36.202  0.00  0   D
+ATOM     7794    C  CE2 .  TRP   D .  203 ?   38.524  28.820  37.004  0.00  0   D
+ATOM     7796    C  CZ2 .  TRP   D .  203 ?   38.631  30.148  37.438  0.00  0   D
+ATOM     7798    C  CH2 .  TRP   D .  203 ?   39.670  30.458  38.282  0.00  0   D
+ATOM     7818    C    C .  ALA   D .  206 ?   43.351  28.736  31.982  0.00  0   D
+ATOM     7819    O    O .  ALA   D .  206 ?   43.166  29.530  31.087 -4.69  0   D
+ATOM     7821    N    N .  THR   D .  207 ?   43.574  29.110  33.241  0.00  0   D
+ATOM     7822    C   CA .  THR   D .  207 ?   43.500  30.505  33.714  0.00  0   D
+ATOM     7823    C    C .  THR   D .  207 ?   44.898  30.957  34.045  0.00  0   D
+ATOM     7824    O    O .  THR   D .  207 ?   45.087  32.041  34.585 -2.14  0   D
+ATOM     7825    C   CB .  THR   D .  207 ?   42.677  30.620  34.984  0.00  0   D
+ATOM     7827    C  CG2 .  THR   D .  207 ?   41.178  30.296  34.704  0.00  0   D
+ATOM     7835    C  CD2 .  TYR   D .  208 ?   46.852  31.256  30.706  0.00  0   D
+ATOM     7850    S   SD .  MET   D .  210 ?   41.206  33.859  37.073  0.00  0   D
+ATOM     7851    C   CE .  MET   D .  210 ?   41.784  35.152  35.903  0.00  0   D
+ATOM     7865    N    N .  TYR   D .  213 ?   37.551  29.531  42.424  0.00  0   D
+ATOM     7866    C   CA .  TYR   D .  213 ?   36.447  30.198  43.150  0.00  0   D
+ATOM     7867    C    C .  TYR   D .  213 ?   36.871  31.599  43.624  0.00  0   D
+ATOM     7877    N    N .  PRO   D .  214 ?   37.486  32.413  42.731  0.00  0   D
+ATOM     7880    O    O .  PRO   D .  214 ?   35.950  35.016  42.918  0.00  0   D
+ATOM     7882    C   CG .  PRO   D .  214 ?   37.971  33.526  40.684  0.00  0   D
+ATOM     7883    C   CD .  PRO   D .  214 ?   37.749  32.133  41.295  0.00  0   D
+ATOM     7893    C  CG1 .  ILE   D .  216 ?   33.050  32.474  44.900  0.00  0   D
+ATOM     7895    C  CD1 .  ILE   D .  216 ?   32.472  31.420  43.961  0.00  0   D
+ATOM     8008    O   OH .  TYR   D .  229 ?   30.983  30.941  40.594 -1.48  0   D
+ATOM     8021    C   CA .  MET   D .  231 ?   33.132  27.428  38.140  0.00  0   D
+ATOM     8022    C    C .  MET   D .  231 ?   32.831  27.425  36.665  0.00  0   D
+ATOM     8024    C   CB .  MET   D .  231 ?   34.648  27.285  38.356  0.00  0   D
+ATOM     8025    C   CG .  MET   D .  231 ?   35.161  27.795  39.711  0.00  0   D
+ATOM     8026    S   SD .  MET   D .  231 ?   36.929  27.602  39.885  0.00  0   D
+ATOM     8028    N    N .  GLU   D .  232 ?   32.804  28.609  36.099 -2.19  0   D
+ATOM     8029    C   CA .  GLU   D .  232 ?   32.484  28.804  34.670  0.00  0   D
+ATOM     8030    C    C .  GLU   D .  232 ?   33.682  28.488  33.777  0.00  0   D
+ATOM     8031    O    O .  GLU   D .  232 ?   34.802  28.476  34.243 -3.21  0   D
+ATOM     8032    C   CB .  GLU   D .  232 ?   32.101  30.270  34.438  0.00  0   D
+ATOM     8033    C   CG .  GLU   D .  232 ?   31.172  30.415  33.277  0.00  0   D
+ATOM     8034    C   CD .  GLU   D .  232 ?   31.095  31.843  32.732  0.00  0   D
+ATOM     8035    O  OE1 .  GLU   D .  232 ?   31.522  32.775  33.485 -1.62  0   D
+ATOM     8039    C    C .  ARG   D .  233 ?   35.343  29.283  31.493  0.00  0   D
+ATOM     8040    O    O .  ARG   D .  233 ?   34.849  30.387  31.285 -6.43  0   D
+ATOM     8048    N    N .  PRO   D .  234 ?   36.651  29.107  31.771  0.00  0   D
+ATOM     8049    C   CA .  PRO   D .  234 ?   37.589  30.237  31.654  0.00  0   D
+ATOM     8050    C    C .  PRO   D .  234 ?   37.648  30.740  30.221  0.00  0   D
+ATOM     8052    C   CB .  PRO   D .  234 ?   38.942  29.595  32.016  0.00  0   D
+ATOM     8053    C   CG .  PRO   D .  234 ?   38.571  28.450  32.835  0.00  0   D
+ATOM     8054    C   CD .  PRO   D .  234 ?   37.351  27.879  32.168  0.00  0   D
+ATOM     8055    N    N .  GLU   D .  235 ?   37.925  32.013  30.013 -5.89  0   D
+ATOM     8056    C   CA .  GLU   D .  235 ?   38.043  32.502  28.653  0.00  0   D
+ATOM     8057    C    C .  GLU   D .  235 ?   39.134  31.748  27.863  0.00  0   D
+ATOM     8058    O    O .  GLU   D .  235 ?   40.229  31.503  28.385 -1.21  0   D
+ATOM     8059    C   CB .  GLU   D .  235 ?   38.385  33.977  28.685  0.00  0   D
+ATOM     8060    C   CG .  GLU   D .  235 ?   37.988  34.743  27.431  0.00  0   D
+ATOM     8061    C   CD .  GLU   D .  235 ?   36.826  35.709  27.712  0.00  0   D
+ATOM     8062    O  OE1 .  GLU   D .  235 ?   36.480  35.933  28.917  0.00  0   D
+ATOM     8063    O  OE2 .  GLU   D .  235 ?   36.276  36.259  26.711  0.00  0   D
+ATOM     8064    N    N .  GLY   D .  236 ?   38.839  31.402  26.614 -5.47  0   D
+ATOM     8065    C   CA .  GLY   D .  236 ?   39.773  30.663  25.777  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket70_vert.pqr b/tests/reference_output/123abc_out/pocket70_vert.pqr
new file mode 100644
index 00000000..fc8cd2ae
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket70_vert.pqr
@@ -0,0 +1,137 @@
+ATOM      1    O STP    70      38.772  39.725  27.094    0.00     4.29
+ATOM      2    O STP    70      39.074  39.219  27.603    0.00     4.17
+ATOM      3    O STP    70      42.340  36.125  29.107    0.00     4.52
+ATOM      4    O STP    70      42.533  36.543  29.219    0.00     4.47
+ATOM      5    O STP    70      43.790  36.300  32.323    0.00     3.79
+ATOM      6    C STP    70      40.978  37.202  28.910    0.00     4.14
+ATOM      7    O STP    70      42.550  39.281  29.247    0.00     4.39
+ATOM      8    O STP    70      41.654  39.859  28.820    0.00     4.20
+ATOM      9    O STP    70      44.327  36.593  27.745    0.00     3.77
+ATOM     10    O STP    70      35.769  42.840  23.969    0.00     3.70
+ATOM     11    O STP    70      34.840  39.727  28.493    0.00     4.15
+ATOM     12    O STP    70      38.143  39.214  28.112    0.00     3.77
+ATOM     13    O STP    70      36.014  39.859  28.404    0.00     3.99
+ATOM     14    O STP    70      39.876  37.275  29.304    0.00     3.67
+ATOM     15    O STP    70      33.196  41.827  23.181    0.00     3.70
+ATOM     16    O STP    70      36.597  40.220  27.611    0.00     4.07
+ATOM     17    O STP    70      38.625  39.872  26.978    0.00     4.32
+ATOM     18    C STP    70      37.940  40.333  26.194    0.00     4.43
+ATOM     19    O STP    70      36.512  40.457  26.990    0.00     4.21
+ATOM     20    C STP    70      36.987  40.661  26.015    0.00     4.51
+ATOM     21    C STP    70      36.899  41.833  25.982    0.00     3.93
+ATOM     22    C STP    70      38.769  40.801  26.338    0.00     4.01
+ATOM     23    C STP    70      41.531  39.983  28.664    0.00     4.13
+ATOM     24    C STP    70      41.991  40.193  27.769    0.00     3.45
+ATOM     25    O STP    70      42.913  39.663  29.541    0.00     4.12
+ATOM     26    O STP    70      42.959  39.259  28.911    0.00     4.12
+ATOM     27    O STP    70      44.449  38.122  27.667    0.00     3.48
+ATOM     28    C STP    70      37.140  33.877  36.702    0.00     4.08
+ATOM     29    O STP    70      33.764  41.232  22.977    0.00     4.16
+ATOM     30    O STP    70      37.430  34.797  32.112    0.00     3.52
+ATOM     31    O STP    70      34.495  43.270  22.386    0.00     3.57
+ATOM     32    O STP    70      34.800  39.933  31.306    0.00     4.16
+ATOM     33    O STP    70      34.822  39.529  30.643    0.00     4.32
+ATOM     34    O STP    70      38.939  38.837  28.410    0.00     3.84
+ATOM     35    O STP    70      41.574  39.596  28.936    0.00     4.21
+ATOM     36    C STP    70      39.549  38.791  28.171    0.00     4.14
+ATOM     37    O STP    70      39.945  37.514  29.182    0.00     3.82
+ATOM     38    C STP    70      39.884  37.828  28.869    0.00     3.90
+ATOM     39    O STP    70      42.275  38.662  29.463    0.00     4.46
+ATOM     40    O STP    70      42.299  38.791  29.446    0.00     4.46
+ATOM     41    O STP    70      42.327  38.733  29.627    0.00     4.39
+ATOM     42    C STP    70      40.555  37.703  28.874    0.00     4.18
+ATOM     43    C STP    70      40.041  38.111  28.547    0.00     4.10
+ATOM     44    C STP    70      41.033  38.697  36.796    0.00     3.73
+ATOM     45    C STP    70      40.931  39.233  37.819    0.00     4.59
+ATOM     46    C STP    70      42.443  38.635  35.137    0.00     3.63
+ATOM     47    O STP    70      43.291  39.048  34.903    0.00     4.30
+ATOM     48    C STP    70      43.191  39.404  35.618    0.00     4.49
+ATOM     49    O STP    70      44.032  36.955  33.220    0.00     3.94
+ATOM     50    O STP    70      44.138  38.842  34.297    0.00     4.66
+ATOM     51    O STP    70      43.583  35.420  32.551    0.00     3.81
+ATOM     52    C STP    70      32.890  41.948  23.452    0.00     3.42
+ATOM     53    O STP    70      41.587  40.621  28.928    0.00     3.81
+ATOM     54    C STP    70      41.554  40.580  28.867    0.00     3.82
+ATOM     55    O STP    70      41.722  40.944  29.073    0.00     3.61
+ATOM     56    C STP    70      39.440  40.194  27.228    0.00     4.06
+ATOM     57    C STP    70      39.371  40.301  27.102    0.00     4.02
+ATOM     58    C STP    70      39.491  40.189  27.253    0.00     4.05
+ATOM     59    C STP    70      39.579  40.191  27.307    0.00     4.03
+ATOM     60    C STP    70      39.518  40.200  27.252    0.00     4.04
+ATOM     61    C STP    70      38.825  41.431  26.340    0.00     3.61
+ATOM     62    O STP    70      35.950  43.613  23.491    0.00     3.43
+ATOM     63    O STP    70      35.941  43.371  23.832    0.00     3.46
+ATOM     64    O STP    70      37.229  42.365  26.035    0.00     3.57
+ATOM     65    O STP    70      34.517  34.967  37.101    0.00     5.18
+ATOM     66    O STP    70      34.422  32.445  38.864    0.00     4.13
+ATOM     67    O STP    70      43.619  34.902  32.621    0.00     3.77
+ATOM     68    O STP    70      42.824  34.084  31.870    0.00     4.08
+ATOM     69    O STP    70      43.168  34.570  32.275    0.00     3.93
+ATOM     70    O STP    70      42.658  34.041  32.247    0.00     3.92
+ATOM     71    C STP    70      38.076  33.020  34.596    0.00     4.08
+ATOM     72    O STP    70      38.711  33.403  33.495    0.00     3.83
+ATOM     73    O STP    70      35.527  34.387  32.881    0.00     4.36
+ATOM     74    O STP    70      35.636  34.342  32.850    0.00     4.33
+ATOM     75    O STP    70      35.939  33.248  34.740    0.00     4.62
+ATOM     76    O STP    70      36.151  33.794  33.393    0.00     4.21
+ATOM     77    O STP    70      35.889  32.950  34.988    0.00     4.62
+ATOM     78    O STP    70      41.216  34.029  26.032    0.00     3.59
+ATOM     79    O STP    70      41.446  34.133  25.846    0.00     3.85
+ATOM     80    O STP    70      41.146  32.476  31.766    0.00     3.64
+ATOM     81    C STP    70      41.590  34.217  25.794    0.00     3.99
+ATOM     82    O STP    70      41.272  33.260  31.835    0.00     4.01
+ATOM     83    O STP    70      41.013  33.671  31.339    0.00     3.75
+ATOM     84    O STP    70      42.284  34.773  30.065    0.00     4.21
+ATOM     85    O STP    70      42.572  35.202  28.305    0.00     4.38
+ATOM     86    C STP    70      41.887  34.829  27.173    0.00     3.91
+ATOM     87    O STP    70      42.531  33.683  31.142    0.00     4.20
+ATOM     88    O STP    70      42.446  33.807  31.218    0.00     4.27
+ATOM     89    O STP    70      34.888  42.110  22.749    0.00     4.36
+ATOM     90    C STP    70      35.299  42.241  23.016    0.00     4.27
+ATOM     91    C STP    70      34.780  42.517  20.043    0.00     3.43
+ATOM     92    O STP    70      34.733  42.353  20.053    0.00     3.44
+ATOM     93    C STP    70      34.988  43.095  20.524    0.00     3.48
+ATOM     94    O STP    70      34.959  42.404  22.578    0.00     4.23
+ATOM     95    C STP    70      35.358  42.480  22.878    0.00     4.17
+ATOM     96    C STP    70      32.404  32.084  37.511    0.00     3.58
+ATOM     97    O STP    70      33.755  32.998  37.657    0.00     4.53
+ATOM     98    O STP    70      32.364  32.027  37.510    0.00     3.55
+ATOM     99    O STP    70      32.357  32.098  37.545    0.00     3.54
+ATOM    100    C STP    70      37.383  39.841  24.599    0.00     4.30
+ATOM    101    O STP    70      34.530  39.552  23.580    0.00     4.87
+ATOM    102    C STP    70      36.243  40.319  24.575    0.00     4.59
+ATOM    103    C STP    70      35.323  42.153  23.050    0.00     4.27
+ATOM    104    O STP    70      34.584  41.470  22.776    0.00     4.42
+ATOM    105    C STP    70      34.865  42.030  22.748    0.00     4.37
+ATOM    106    O STP    70      34.718  41.738  22.010    0.00     4.02
+ATOM    107    C STP    70      38.147  32.970  34.582    0.00     4.04
+ATOM    108    C STP    70      41.159  32.280  31.837    0.00     3.49
+ATOM    109    C STP    70      41.379  33.406  32.592    0.00     3.76
+ATOM    110    C STP    70      39.031  33.352  33.997    0.00     3.80
+ATOM    111    C STP    70      38.259  33.058  34.448    0.00     4.03
+ATOM    112    O STP    70      41.147  33.214  32.006    0.00     3.97
+ATOM    113    O STP    70      39.094  33.375  33.874    0.00     3.81
+ATOM    114    O STP    70      38.900  33.295  33.690    0.00     3.90
+ATOM    115    O STP    70      39.125  33.261  33.426    0.00     3.83
+ATOM    116    C STP    70      39.360  32.966  33.155    0.00     3.58
+ATOM    117    C STP    70      41.117  32.558  31.799    0.00     3.68
+ATOM    118    O STP    70      41.102  32.582  31.806    0.00     3.69
+ATOM    119    O STP    70      41.117  32.629  31.813    0.00     3.72
+ATOM    120    O STP    70      33.825  30.805  38.594    0.00     3.48
+ATOM    121    C STP    70      35.129  30.765  37.734    0.00     3.57
+ATOM    122    C STP    70      34.738  31.819  38.228    0.00     4.31
+ATOM    123    O STP    70      34.576  31.873  38.345    0.00     4.34
+ATOM    124    C STP    70      34.690  32.625  37.507    0.00     4.65
+ATOM    125    C STP    70      34.704  32.063  38.095    0.00     4.42
+ATOM    126    O STP    70      34.546  32.133  38.198    0.00     4.46
+ATOM    127    O STP    70      36.744  31.222  34.808    0.00     3.41
+ATOM    128    O STP    70      35.884  32.848  34.988    0.00     4.56
+ATOM    129    O STP    70      35.174  31.741  36.418    0.00     3.94
+ATOM    130    O STP    70      35.822  32.865  35.053    0.00     4.58
+ATOM    131    O STP    70      35.853  32.880  35.008    0.00     4.59
+ATOM    132    O STP    70      35.792  32.827  34.973    0.00     4.52
+ATOM    133    C STP    70      34.486  31.176  40.400    0.00     3.52
+ATOM    134    O STP    70      34.305  31.859  40.986    0.00     3.47
+ATOM    135    O STP    70      34.270  31.848  41.058    0.00     3.44
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket7_atm.cif b/tests/reference_output/123abc_out/pocket7_atm.cif
new file mode 100644
index 00000000..2ef377ef
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket7_atm.cif
@@ -0,0 +1,63 @@
+data_pocket7_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     7:
+0  - Pocket Score                      : 0.1219
+1  - Drug Score                        : 0.0007
+2  - Number of alpha spheres           :    30
+3  - Mean alpha-sphere radius          : 3.6351
+4  - Mean alpha-sphere Solvent Acc.    : 0.4240
+5  - Mean B-factor of pocket residues  : 0.0981
+6  - Hydrophobicity Score              : 17.4167
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.8333
+9  - Pocket volume (Monte Carlo)       : 138.9033
+10  -Pocket volume (convex hull)       : 4.3832
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 4.0000
+13 - Number of apolar alpha sphere     :     5
+14 - Proportion of apolar alpha sphere : 0.1667
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5192    C    C .  ARG   C .  135 ?   47.519  58.173  12.780  0.00  0   C
+ATOM     5651    C   CB .  ALA   C .  197 ?   43.896  56.020  17.714  0.00  0   C
+ATOM     5624    O  OD1 .  ASP   C .  194 ?   46.240  60.732  15.994 -1.07  0   C
+ATOM     5193    O    O .  ARG   C .  135 ?   46.759  57.566  12.019 -5.36  0   C
+ATOM     5615    O    O .  SER   C .  193 ?   42.020  58.972  17.005 -1.07  0   C
+ATOM     5202    C   CA .  ASP   C .  136 ?   48.507  56.131  13.671  0.00  0   C
+ATOM     5209    N    N .  LEU   C .  137 ?   48.237  56.031  16.055 -1.09  0   C
+ATOM     5212    O    O .  LEU   C .  137 ?   46.832  53.795  17.171  0.00  0   C
+ATOM     5496    C   CB .  TRP   C .  178 ?   43.528  52.138  15.422  0.00  0   C
+ATOM     5207    O  OD1 .  ASP   C .  136 ?   48.346  53.507  12.825 -1.07  0   C
+ATOM     5473    C   CG .  PRO   C .  175 ?   45.245  52.318  11.308  0.00  0   C
+ATOM     5587    C  CE2 .  PHE   C .  189 ?   43.380  58.843   9.912  0.00  0   C
+ATOM     5507    C   CA .  THR   C .  179 ?   40.483  54.626  12.962  0.00  0   C
+ATOM     5511    O  OG1 .  THR   C .  179 ?   41.715  53.666  11.101 -1.07  0   C
+ATOM     5513    N    N .  ALA   C .  180 ?   39.102  56.525  13.731  0.00  0   C
+ATOM     5617    O   OG .  SER   C .  193 ?   41.953  61.629  13.984 -1.07  0   C
+ATOM     5614    C    C .  SER   C .  193 ?   42.135  60.168  16.751  0.00  0   C
+ATOM     5495    O    O .  TRP   C .  178 ?   41.690  54.405  15.462 -3.21  0   C
+ATOM     5585    C  CD2 .  PHE   C .  189 ?   43.631  60.111  10.470  0.00  0   C
+ATOM     5616    C   CB .  SER   C .  193 ?   40.918  60.880  14.581  0.00  0   C
+ATOM     5539    O   OG .  SER   C .  183 ?   39.650  59.903  11.677  0.00  0   C
+# 
diff --git a/tests/reference_output/123abc_out/pocket7_env_atm.cif b/tests/reference_output/123abc_out/pocket7_env_atm.cif
new file mode 100644
index 00000000..2c9d8e69
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket7_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket7_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     5190    N    N .  ARG   C .  135 ?   48.156  60.389  13.906  0.00  0   C
+ATOM     5191    C   CA .  ARG   C .  135 ?   47.523  59.692  12.738  0.00  0   C
+ATOM     5192    C    C .  ARG   C .  135 ?   47.519  58.173  12.780  0.00  0   C
+ATOM     5193    O    O .  ARG   C .  135 ?   46.759  57.566  12.019 -5.36  0   C
+ATOM     5201    N    N .  ASP   C .  136 ?   48.364  57.573  13.631  0.00  0   C
+ATOM     5202    C   CA .  ASP   C .  136 ?   48.507  56.131  13.671  0.00  0   C
+ATOM     5203    C    C .  ASP   C .  136 ?   48.897  55.550  15.028  0.00  0   C
+ATOM     5204    O    O .  ASP   C .  136 ?   49.701  54.619  15.134  0.00  0   C
+ATOM     5205    C   CB .  ASP   C .  136 ?   49.456  55.632  12.561  0.00  0   C
+ATOM     5206    C   CG .  ASP   C .  136 ?   49.286  54.146  12.280  0.00  0   C
+ATOM     5207    O  OD1 .  ASP   C .  136 ?   48.346  53.507  12.825 -1.07  0   C
+ATOM     5209    N    N .  LEU   C .  137 ?   48.237  56.031  16.055 -1.09  0   C
+ATOM     5210    C   CA .  LEU   C .  137 ?   48.529  55.541  17.341  0.00  0   C
+ATOM     5211    C    C .  LEU   C .  137 ?   47.984  54.085  17.518  0.00  0   C
+ATOM     5212    O    O .  LEU   C .  137 ?   46.832  53.795  17.171  0.00  0   C
+ATOM     5471    O    O .  PRO   C .  175 ?   42.396  51.373  11.863  0.00  0   C
+ATOM     5473    C   CG .  PRO   C .  175 ?   45.245  52.318  11.308  0.00  0   C
+ATOM     5474    C   CD .  PRO   C .  175 ?   44.919  52.786   9.923  0.00  0   C
+ATOM     5493    C   CA .  TRP   C .  178 ?   41.961  52.081  15.419  0.00  0   C
+ATOM     5494    C    C .  TRP   C .  178 ?   41.461  53.380  14.845  0.00  0   C
+ATOM     5495    O    O .  TRP   C .  178 ?   41.690  54.405  15.462 -3.21  0   C
+ATOM     5496    C   CB .  TRP   C .  178 ?   43.528  52.138  15.422  0.00  0   C
+ATOM     5497    C   CG .  TRP   C .  178 ?   44.166  51.007  16.189  0.00  0   C
+ATOM     5506    N    N .  THR   C .  179 ?   40.792  53.362  13.675  0.00  0   C
+ATOM     5507    C   CA .  THR   C .  179 ?   40.483  54.626  12.962  0.00  0   C
+ATOM     5508    C    C .  THR   C .  179 ?   39.133  55.243  13.446  0.00  0   C
+ATOM     5510    C   CB .  THR   C .  179 ?   40.518  54.381  11.449  0.00  0   C
+ATOM     5511    O  OG1 .  THR   C .  179 ?   41.715  53.666  11.101 -1.07  0   C
+ATOM     5512    C  CG2 .  THR   C .  179 ?   40.440  55.697  10.584  0.00  0   C
+ATOM     5513    N    N .  ALA   C .  180 ?   39.102  56.525  13.731  0.00  0   C
+ATOM     5517    C   CB .  ALA   C .  180 ?   38.192  58.526  14.702  0.00  0   C
+ATOM     5538    C   CB .  SER   C .  183 ?   39.457  59.051  10.565  0.00  0   C
+ATOM     5539    O   OG .  SER   C .  183 ?   39.650  59.903  11.677  0.00  0   C
+ATOM     5585    C  CD2 .  PHE   C .  189 ?   43.631  60.111  10.470  0.00  0   C
+ATOM     5587    C  CE2 .  PHE   C .  189 ?   43.380  58.843   9.912  0.00  0   C
+ATOM     5613    C   CA .  SER   C .  193 ?   40.962  60.941  16.113  0.00  0   C
+ATOM     5614    C    C .  SER   C .  193 ?   42.135  60.168  16.751  0.00  0   C
+ATOM     5615    O    O .  SER   C .  193 ?   42.020  58.972  17.005 -1.07  0   C
+ATOM     5616    C   CB .  SER   C .  193 ?   40.918  60.880  14.581  0.00  0   C
+ATOM     5617    O   OG .  SER   C .  193 ?   41.953  61.629  13.984 -1.07  0   C
+ATOM     5618    N    N .  ASP   C .  194 ?   43.217  60.875  17.099  0.00  0   C
+ATOM     5619    C   CA .  ASP   C .  194 ?   44.283  60.344  17.974  0.00  0   C
+ATOM     5624    O  OD1 .  ASP   C .  194 ?   46.240  60.732  15.994 -1.07  0   C
+ATOM     5651    C   CB .  ALA   C .  197 ?   43.896  56.020  17.714  0.00  0   C
+#
diff --git a/tests/reference_output/123abc_out/pocket7_vert.pqr b/tests/reference_output/123abc_out/pocket7_vert.pqr
new file mode 100644
index 00000000..e7a5cdb1
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket7_vert.pqr
@@ -0,0 +1,32 @@
+ATOM      1    O STP     7      44.740  57.806  14.846    0.00     3.48
+ATOM      2    O STP     7      44.538  57.877  14.764    0.00     3.54
+ATOM      3    O STP     7      45.144  55.344  14.466    0.00     3.54
+ATOM      4    O STP     7      45.149  55.708  14.482    0.00     3.48
+ATOM      5    O STP     7      45.431  54.703  14.177    0.00     3.43
+ATOM      6    C STP     7      45.056  55.253  14.364    0.00     3.63
+ATOM      7    O STP     7      45.268  54.886  13.642    0.00     3.47
+ATOM      8    C STP     7      45.202  54.833  13.819    0.00     3.55
+ATOM      9    C STP     7      45.137  54.903  13.795    0.00     3.59
+ATOM     10    O STP     7      43.470  56.401  12.438    0.00     3.51
+ATOM     11    O STP     7      42.741  57.662  13.489    0.00     3.82
+ATOM     12    O STP     7      44.022  58.699  14.041    0.00     3.59
+ATOM     13    O STP     7      44.001  58.802  14.132    0.00     3.49
+ATOM     14    O STP     7      42.623  57.478  13.732    0.00     3.65
+ATOM     15    O STP     7      43.751  57.240  14.195    0.00     3.73
+ATOM     16    O STP     7      45.014  55.243  14.221    0.00     3.65
+ATOM     17    O STP     7      45.012  55.349  14.316    0.00     3.64
+ATOM     18    C STP     7      45.042  55.264  14.348    0.00     3.64
+ATOM     19    O STP     7      44.747  55.037  13.638    0.00     3.62
+ATOM     20    O STP     7      43.173  57.491  13.575    0.00     3.91
+ATOM     21    O STP     7      43.190  57.322  13.444    0.00     3.85
+ATOM     22    O STP     7      43.017  57.513  13.545    0.00     3.89
+ATOM     23    O STP     7      43.839  55.793  12.996    0.00     3.55
+ATOM     24    O STP     7      44.235  55.259  13.089    0.00     3.58
+ATOM     25    O STP     7      43.352  58.007  13.600    0.00     3.78
+ATOM     26    O STP     7      43.539  58.295  13.696    0.00     3.70
+ATOM     27    O STP     7      42.711  57.708  13.482    0.00     3.81
+ATOM     28    O STP     7      42.211  57.992  13.095    0.00     3.50
+ATOM     29    C STP     7      43.154  58.064  13.561    0.00     3.74
+ATOM     30    O STP     7      43.265  58.191  13.610    0.00     3.70
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket8_atm.cif b/tests/reference_output/123abc_out/pocket8_atm.cif
new file mode 100644
index 00000000..dfc439fa
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket8_atm.cif
@@ -0,0 +1,61 @@
+data_pocket8_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     8:
+0  - Pocket Score                      : 0.1035
+1  - Drug Score                        : 0.0006
+2  - Number of alpha spheres           :    26
+3  - Mean alpha-sphere radius          : 3.5744
+4  - Mean alpha-sphere Solvent Acc.    : 0.3713
+5  - Mean B-factor of pocket residues  : 0.0668
+6  - Hydrophobicity Score              : 17.4167
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.8333
+9  - Pocket volume (Monte Carlo)       : 135.7038
+10  -Pocket volume (convex hull)       : 4.4391
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 3.0000
+13 - Number of apolar alpha sphere     :     4
+14 - Proportion of apolar alpha sphere : 0.1538
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3533    C   CB .  SER   B .  193 ?   10.504  42.962  42.683  0.00  0   B
+ATOM     3456    O   OG .  SER   B .  183 ?   11.431  41.493  39.907 -1.07  0   B
+ATOM     3504    C  CE2 .  PHE   B .  189 ?   12.691  45.021  38.263  0.00  0   B
+ATOM     3430    N    N .  ALA   B .  180 ?   14.649  40.348  42.018 -1.09  0   B
+ATOM     3502    C  CD2 .  PHE   B .  189 ?   11.410  45.318  38.790  0.00  0   B
+ATOM     3094    O    O .  ARG   B .  135 ?   14.784  48.309  40.445 -7.50  0   B
+ATOM     3534    O   OG .  SER   B .  193 ?   10.075  44.183  42.189  0.00  0   B
+ATOM     3424    C   CA .  THR   B .  179 ?   16.640  41.574  41.420  0.00  0   B
+ATOM     3428    O  OG1 .  THR   B .  179 ?   17.578  42.752  39.553 -2.14  0   B
+ATOM     3532    O    O .  SER   B .  193 ?   12.521  43.699  45.063 -0.40  0   B
+ATOM     3541    O  OD1 .  ASP   B .  194 ?   11.338  47.979  44.258 -3.21  0   B
+ATOM     3412    O    O .  TRP   B .  178 ?   17.070  43.153  43.902 -1.07  0   B
+ATOM     3390    C   CG .  PRO   B .  175 ?   19.698  46.334  39.774  0.00  0   B
+ATOM     3103    C   CA .  ASP   B .  136 ?   16.383  49.878  41.974  0.00  0   B
+ATOM     3110    N    N .  LEU   B .  137 ?   16.422  49.499  44.360  0.00  0   B
+ATOM     3413    C   CB .  TRP   B .  178 ?   19.637  44.463  43.721  0.00  0   B
+ATOM     3108    O  OD1 .  ASP   B .  136 ?   19.011  49.469  41.230 -2.14  0   B
+ATOM     3568    C   CB .  ALA   B .  197 ?   15.820  45.286  45.971  0.00  0   B
+ATOM     3093    C    C .  ARG   B .  135 ?   14.235  49.115  41.170  0.00  0   B
+# 
diff --git a/tests/reference_output/123abc_out/pocket8_env_atm.cif b/tests/reference_output/123abc_out/pocket8_env_atm.cif
new file mode 100644
index 00000000..b6c9b09e
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket8_env_atm.cif
@@ -0,0 +1,64 @@
+data_pocket8_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     3091    N    N .  ARG   B .  135 ?   12.053  50.004  42.176  0.00  0   B
+ATOM     3092    C   CA .  ARG   B .  135 ?   12.705  49.230  41.141  0.00  0   B
+ATOM     3093    C    C .  ARG   B .  135 ?   14.235  49.115  41.170  0.00  0   B
+ATOM     3094    O    O .  ARG   B .  135 ?   14.784  48.309  40.445 -7.50  0   B
+ATOM     3102    N    N .  ASP   B .  136 ?   14.929  49.943  41.933  0.00  0   B
+ATOM     3103    C   CA .  ASP   B .  136 ?   16.383  49.878  41.974  0.00  0   B
+ATOM     3104    C    C .  ASP   B .  136 ?   16.920  50.209  43.358  0.00  0   B
+ATOM     3106    C   CB .  ASP   B .  136 ?   17.005  50.806  40.933  0.00  0   B
+ATOM     3107    C   CG .  ASP   B .  136 ?   18.465  50.434  40.626  0.00  0   B
+ATOM     3108    O  OD1 .  ASP   B .  136 ?   19.011  49.469  41.230 -2.14  0   B
+ATOM     3110    N    N .  LEU   B .  137 ?   16.422  49.499  44.360  0.00  0   B
+ATOM     3111    C   CA .  LEU   B .  137 ?   16.731  49.771  45.760  0.00  0   B
+ATOM     3112    C    C .  LEU   B .  137 ?   18.090  49.172  46.110  0.00  0   B
+ATOM     3113    O    O .  LEU   B .  137 ?   18.337  48.000  45.819  0.00  0   B
+ATOM     3388    O    O .  PRO   B .  175 ?   20.054  43.224  40.214  0.00  0   B
+ATOM     3390    C   CG .  PRO   B .  175 ?   19.698  46.334  39.774  0.00  0   B
+ATOM     3391    C   CD .  PRO   B .  175 ?   19.172  45.854  38.445  0.00  0   B
+ATOM     3410    C   CA .  TRP   B .  178 ?   19.406  42.932  43.762  0.00  0   B
+ATOM     3411    C    C .  TRP   B .  178 ?   17.979  42.654  43.286  0.00  0   B
+ATOM     3412    O    O .  TRP   B .  178 ?   17.070  43.153  43.902 -1.07  0   B
+ATOM     3413    C   CB .  TRP   B .  178 ?   19.637  44.463  43.721  0.00  0   B
+ATOM     3414    C   CG .  TRP   B .  178 ?   20.760  44.954  44.608  0.00  0   B
+ATOM     3423    N    N .  THR   B .  179 ?   17.847  41.874  42.203  0.00  0   B
+ATOM     3424    C   CA .  THR   B .  179 ?   16.640  41.574  41.420  0.00  0   B
+ATOM     3425    C    C .  THR   B .  179 ?   15.955  40.259  41.768  0.00  0   B
+ATOM     3427    C   CB .  THR   B .  179 ?   16.925  41.536  39.918  0.00  0   B
+ATOM     3428    O  OG1 .  THR   B .  179 ?   17.578  42.752  39.553 -2.14  0   B
+ATOM     3429    C  CG2 .  THR   B .  179 ?   15.657  41.402  39.083  0.00  0   B
+ATOM     3430    N    N .  ALA   B .  180 ?   14.649  40.348  42.018 -1.09  0   B
+ATOM     3434    C   CB .  ALA   B .  180 ?   12.545  39.752  43.114  0.00  0   B
+ATOM     3455    C   CB .  SER   B .  183 ?   12.200  41.163  38.765  0.00  0   B
+ATOM     3456    O   OG .  SER   B .  183 ?   11.431  41.493  39.907 -1.07  0   B
+ATOM     3502    C  CD2 .  PHE   B .  189 ?   11.410  45.318  38.790  0.00  0   B
+ATOM     3504    C  CE2 .  PHE   B .  189 ?   12.691  45.021  38.263  0.00  0   B
+ATOM     3505    C   CZ .  PHE   B .  189 ?   12.791  44.477  36.970  0.00  0   B
+ATOM     3530    C   CA .  SER   B .  193 ?   10.424  42.959  44.217  0.00  0   B
+ATOM     3531    C    C .  SER   B .  193 ?   11.347  43.982  44.885  0.00  0   B
+ATOM     3532    O    O .  SER   B .  193 ?   12.521  43.699  45.063 -0.40  0   B
+ATOM     3533    C   CB .  SER   B .  193 ?   10.504  42.962  42.683  0.00  0   B
+ATOM     3534    O   OG .  SER   B .  193 ?   10.075  44.183  42.189  0.00  0   B
+ATOM     3535    N    N .  ASP   B .  194 ?   10.776  45.113  45.333  0.00  0   B
+ATOM     3536    C   CA .  ASP   B .  194 ?   11.517  46.125  46.174  0.00  0   B
+ATOM     3541    O  OD1 .  ASP   B .  194 ?   11.338  47.979  44.258 -3.21  0   B
+ATOM     3568    C   CB .  ALA   B .  197 ?   15.820  45.286  45.971  0.00  0   B
+#
diff --git a/tests/reference_output/123abc_out/pocket8_vert.pqr b/tests/reference_output/123abc_out/pocket8_vert.pqr
new file mode 100644
index 00000000..b9647b0a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket8_vert.pqr
@@ -0,0 +1,28 @@
+ATOM      1    O STP     8      13.744  43.744  41.420    0.00     3.56
+ATOM      2    O STP     8      13.397  45.312  41.720    0.00     3.54
+ATOM      3    C STP     8      13.810  43.829  41.492    0.00     3.62
+ATOM      4    O STP     8      13.864  43.574  41.146    0.00     3.43
+ATOM      5    O STP     8      14.973  44.754  41.048    0.00     3.61
+ATOM      6    O STP     8      13.863  43.855  41.719    0.00     3.61
+ATOM      7    C STP     8      13.890  44.051  41.635    0.00     3.71
+ATOM      8    O STP     8      13.654  44.460  41.709    0.00     3.62
+ATOM      9    O STP     8      13.635  45.087  41.830    0.00     3.69
+ATOM     10    O STP     8      13.224  45.751  42.292    0.00     3.52
+ATOM     11    O STP     8      14.500  44.701  41.582    0.00     3.79
+ATOM     12    O STP     8      14.261  44.725  41.775    0.00     3.86
+ATOM     13    O STP     8      14.227  44.532  41.737    0.00     3.83
+ATOM     14    O STP     8      15.332  44.892  41.316    0.00     3.57
+ATOM     15    O STP     8      16.716  45.572  41.415    0.00     3.49
+ATOM     16    O STP     8      16.815  46.440  42.644    0.00     3.53
+ATOM     17    C STP     8      17.424  46.642  42.302    0.00     3.41
+ATOM     18    C STP     8      17.188  46.474  42.219    0.00     3.51
+ATOM     19    O STP     8      17.036  46.148  42.062    0.00     3.52
+ATOM     20    O STP     8      16.930  46.423  42.542    0.00     3.54
+ATOM     21    O STP     8      16.922  46.451  42.644    0.00     3.53
+ATOM     22    O STP     8      16.955  46.432  42.964    0.00     3.41
+ATOM     23    O STP     8      16.570  46.407  42.757    0.00     3.49
+ATOM     24    O STP     8      14.546  45.392  42.581    0.00     3.62
+ATOM     25    O STP     8      14.055  46.129  43.076    0.00     3.49
+ATOM     26    O STP     8      14.142  46.335  43.172    0.00     3.43
+TER
+END
diff --git a/tests/reference_output/123abc_out/pocket9_atm.cif b/tests/reference_output/123abc_out/pocket9_atm.cif
new file mode 100644
index 00000000..f93db579
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket9_atm.cif
@@ -0,0 +1,62 @@
+data_pocket9_atm
+# 
+loop_
+_struct.pdbx_descriptor
+This is a mmcif format file writen by the programm fpocket.                 
+It represents the atoms contacted by the voronoi vertices of the pocket.  
+                                                                           
+Information about the pocket     9:
+0  - Pocket Score                      : 0.0649
+1  - Drug Score                        : 0.0006
+2  - Number of alpha spheres           :    25
+3  - Mean alpha-sphere radius          : 3.5753
+4  - Mean alpha-sphere Solvent Acc.    : 0.3881
+5  - Mean B-factor of pocket residues  : 0.1143
+6  - Hydrophobicity Score              : 17.4167
+7  - Polarity Score                    :     7
+8  - Amino Acid based volume Score     : 3.8333
+9  - Pocket volume (Monte Carlo)       : 130.3069
+10  -Pocket volume (convex hull)       : 4.6973
+11 - Charge Score                      :    -1
+12 - Local hydrophobic density Score   : 3.0000
+13 - Number of apolar alpha sphere     :     4
+14 - Proportion of apolar alpha sphere : 0.1600
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7264    O    O .  ARG   D .  135 ?   44.463  15.556  48.886 -7.50  0   D
+ATOM     7590    O    O .  TRP   D .  178 ?   39.888  19.212  45.417 -3.21  0   D
+ATOM     7591    C   CB .  TRP   D .  178 ?   41.932  21.346  45.539  0.00  0   D
+ATOM     7273    C   CA .  ASP   D .  136 ?   46.293  16.865  47.367  0.00  0   D
+ATOM     7568    C   CG .  PRO   D .  175 ?   43.636  20.914  49.650  0.00  0   D
+ATOM     7278    O  OD1 .  ASP   D .  136 ?   46.519  19.552  48.035  0.00  0   D
+ATOM     7746    C   CB .  ALA   D .  197 ?   41.930  17.383  43.413  0.00  0   D
+ATOM     7283    O    O .  LEU   D .  137 ?   45.006  19.246  43.693  0.00  0   D
+ATOM     7719    O  OD1 .  ASP   D .  194 ?   43.807  12.342  44.964 -1.07  0   D
+ATOM     7263    C    C .  ARG   D .  135 ?   45.194  14.890  48.167  0.00  0   D
+ATOM     7280    N    N .  LEU   D .  137 ?   46.066  16.946  44.960 -1.09  0   D
+ATOM     7606    O  OG1 .  THR   D .  179 ?   40.025  19.814  49.696 -3.21  0   D
+ATOM     7602    C   CA .  THR   D .  179 ?   38.549  19.139  47.871  0.00  0   D
+ATOM     7682    C  CE2 .  PHE   D .  189 ?   41.053  14.469  50.857  0.00  0   D
+ATOM     7712    O   OG .  SER   D .  193 ?   39.487  12.076  46.933  0.00  0   D
+ATOM     7680    C  CD2 .  PHE   D .  189 ?   41.136  13.191  50.351  0.00  0   D
+ATOM     7710    O    O .  SER   D .  193 ?   39.685  14.532  44.131 -3.21  0   D
+ATOM     7608    N    N .  ALA   D .  180 ?   36.932  17.360  47.310 -1.09  0   D
+ATOM     7711    C   CB .  SER   D .  193 ?   38.351  12.698  46.419  0.00  0   D
+ATOM     7634    O   OG .  SER   D .  183 ?   37.376  13.753  49.412  0.00  0   D
+# 
diff --git a/tests/reference_output/123abc_out/pocket9_env_atm.cif b/tests/reference_output/123abc_out/pocket9_env_atm.cif
new file mode 100644
index 00000000..82aeac1a
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket9_env_atm.cif
@@ -0,0 +1,62 @@
+data_pocket9_env_atm
+# 
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.pdbx_formal_charge
+_atom_site.auth_asym_id
+ATOM     7261    N    N .  ARG   D .  135 ?   45.664  12.631  47.032  0.00  0   D
+ATOM     7262    C   CA .  ARG   D .  135 ?   45.099  13.361  48.191  0.00  0   D
+ATOM     7263    C    C .  ARG   D .  135 ?   45.194  14.890  48.167  0.00  0   D
+ATOM     7264    O    O .  ARG   D .  135 ?   44.463  15.556  48.886 -7.50  0   D
+ATOM     7272    N    N .  ASP   D .  136 ?   46.119  15.440  47.397  0.00  0   D
+ATOM     7273    C   CA .  ASP   D .  136 ?   46.293  16.865  47.367  0.00  0   D
+ATOM     7274    C    C .  ASP   D .  136 ?   46.798  17.301  45.998  0.00  0   D
+ATOM     7276    C   CB .  ASP   D .  136 ?   47.292  17.288  48.446  0.00  0   D
+ATOM     7277    C   CG .  ASP   D .  136 ?   47.376  18.798  48.608  0.00  0   D
+ATOM     7278    O  OD1 .  ASP   D .  136 ?   46.519  19.552  48.035  0.00  0   D
+ATOM     7280    N    N .  LEU   D .  137 ?   46.066  16.946  44.960 -1.09  0   D
+ATOM     7281    C   CA .  LEU   D .  137 ?   46.509  17.307  43.612  0.00  0   D
+ATOM     7282    C    C .  LEU   D .  137 ?   46.120  18.793  43.322  0.00  0   D
+ATOM     7283    O    O .  LEU   D .  137 ?   45.006  19.246  43.693  0.00  0   D
+ATOM     7566    O    O .  PRO   D .  175 ?   40.896  22.079  49.186  0.00  0   D
+ATOM     7568    C   CG .  PRO   D .  175 ?   43.636  20.914  49.650  0.00  0   D
+ATOM     7569    C   CD .  PRO   D .  175 ?   43.515  20.615  51.141  0.00  0   D
+ATOM     7588    C   CA .  TRP   D .  178 ?   40.412  21.560  45.535  0.00  0   D
+ATOM     7589    C    C .  TRP   D .  178 ?   39.718  20.266  46.025  0.00  0   D
+ATOM     7590    O    O .  TRP   D .  178 ?   39.888  19.212  45.417 -3.21  0   D
+ATOM     7591    C   CB .  TRP   D .  178 ?   41.932  21.346  45.539  0.00  0   D
+ATOM     7601    N    N .  THR   D .  179 ?   38.999  20.336  47.144  0.00  0   D
+ATOM     7602    C   CA .  THR   D .  179 ?   38.549  19.139  47.871  0.00  0   D
+ATOM     7603    C    C .  THR   D .  179 ?   37.124  18.662  47.435  0.00  0   D
+ATOM     7605    C   CB .  THR   D .  179 ?   38.678  19.401  49.419  0.00  0   D
+ATOM     7606    O  OG1 .  THR   D .  179 ?   40.025  19.814  49.696 -3.21  0   D
+ATOM     7607    C  CG2 .  THR   D .  179 ?   38.338  18.164  50.272  0.00  0   D
+ATOM     7608    N    N .  ALA   D .  180 ?   36.932  17.360  47.310 -1.09  0   D
+ATOM     7612    C   CB .  ALA   D .  180 ?   35.842  15.512  46.229  0.00  0   D
+ATOM     7633    C   CB .  SER   D .  183 ?   37.269  14.756  50.408  0.00  0   D
+ATOM     7634    O   OG .  SER   D .  183 ?   37.376  13.753  49.412  0.00  0   D
+ATOM     7680    C  CD2 .  PHE   D .  189 ?   41.136  13.191  50.351  0.00  0   D
+ATOM     7682    C  CE2 .  PHE   D .  189 ?   41.053  14.469  50.857  0.00  0   D
+ATOM     7708    C   CA .  SER   D .  193 ?   38.377  12.692  44.903  0.00  0   D
+ATOM     7709    C    C .  SER   D .  193 ?   39.637  13.326  44.283  0.00  0   D
+ATOM     7710    O    O .  SER   D .  193 ?   39.685  14.532  44.131 -3.21  0   D
+ATOM     7711    C   CB .  SER   D .  193 ?   38.351  12.698  46.419  0.00  0   D
+ATOM     7712    O   OG .  SER   D .  193 ?   39.487  12.076  46.933  0.00  0   D
+ATOM     7713    N    N .  ASP   D .  194 ?   40.625  12.530  43.860  0.00  0   D
+ATOM     7714    C   CA .  ASP   D .  194 ?   41.728  13.014  43.013  0.00  0   D
+ATOM     7719    O  OD1 .  ASP   D .  194 ?   43.807  12.342  44.964 -1.07  0   D
+ATOM     7746    C   CB .  ALA   D .  197 ?   41.930  17.383  43.413  0.00  0   D
+#
diff --git a/tests/reference_output/123abc_out/pocket9_vert.pqr b/tests/reference_output/123abc_out/pocket9_vert.pqr
new file mode 100644
index 00000000..c413aae3
--- /dev/null
+++ b/tests/reference_output/123abc_out/pocket9_vert.pqr
@@ -0,0 +1,27 @@
+ATOM      1    O STP     9      42.980  18.211  46.962    0.00     3.60
+ATOM      2    C STP     9      43.054  18.377  47.193    0.00     3.58
+ATOM      3    O STP     9      42.836  18.331  47.279    0.00     3.60
+ATOM      4    C STP     9      43.338  18.616  47.101    0.00     3.45
+ATOM      5    O STP     9      42.965  18.011  46.771    0.00     3.57
+ATOM      6    C STP     9      43.226  18.269  46.517    0.00     3.48
+ATOM      7    C STP     9      43.042  18.167  46.707    0.00     3.56
+ATOM      8    O STP     9      42.504  15.310  46.083    0.00     3.43
+ATOM      9    O STP     9      43.251  18.232  46.484    0.00     3.45
+ATOM     10    O STP     9      41.506  17.193  47.833    0.00     3.54
+ATOM     11    O STP     9      42.458  18.219  47.658    0.00     3.55
+ATOM     12    O STP     9      41.002  16.276  47.531    0.00     3.79
+ATOM     13    O STP     9      41.217  16.822  48.204    0.00     3.55
+ATOM     14    O STP     9      41.274  15.124  47.365    0.00     3.56
+ATOM     15    O STP     9      41.461  16.223  46.871    0.00     3.68
+ATOM     16    O STP     9      42.411  15.286  46.118    0.00     3.46
+ATOM     17    O STP     9      40.125  15.653  47.554    0.00     3.63
+ATOM     18    O STP     9      40.974  16.103  47.386    0.00     3.84
+ATOM     19    O STP     9      41.889  14.563  46.798    0.00     3.46
+ATOM     20    O STP     9      40.253  15.527  47.527    0.00     3.58
+ATOM     21    O STP     9      40.148  16.227  47.064    0.00     3.42
+ATOM     22    O STP     9      40.808  16.101  47.420    0.00     3.81
+ATOM     23    O STP     9      40.341  15.910  47.513    0.00     3.71
+ATOM     24    O STP     9      41.221  15.221  47.327    0.00     3.61
+ATOM     25    O STP     9      39.872  15.538  47.755    0.00     3.49
+TER
+END
diff --git a/tests/test_mmcif.py b/tests/test_mmcif.py
index 2b803e86..33a4524e 100644
--- a/tests/test_mmcif.py
+++ b/tests/test_mmcif.py
@@ -62,6 +62,17 @@ def fpocket_out_test_default_equal(pdb_code,params="",explicit=False):
     os.system("rm -rf data/sample/"+pdb_code+"_out")
 
 
+def fpocket_out_test_db_equal(pdb_code,params="",explicit=False):
+    reference_folder="tests/reference_output/"
+    os.system("bin/fpocket -f data/sample/"+pdb_code+".cif"+" "+params)
+    file_list=os.listdir(reference_folder+pdb_code+"_out/")
+    for filename in file_list:
+        test_out='data/sample/'+pdb_code+'_out/'+filename
+        reference_out=reference_folder+pdb_code+'_out/'+filename
+        if filename != pdb_code+'_info.txt' and os.path.isfile(test_out):
+            compare_all_but_volume(test_out,reference_out)
+    os.system("rm -rf data/sample/"+pdb_code+"_out")
+
 
 def test_pdb_list_mmcif_equal():
     mmcif_list = ['3VI4','5RGF','6TL9']
@@ -73,6 +84,11 @@ def test_pdb_list_mmcif_both():
     for cif_code in mmcif_list:
         fpocket_out_test_default_equal(cif_code, params="-w both")
 
+def test_pdb_list_mmcif_plus_db():
+    mmcif_list = ['123abc']
+    for cif_code in mmcif_list:
+        fpocket_out_test_db_equal(cif_code, params="-d")
+
 def test_mmcif_ligand():
     mmcif_list = ['1QNH']
     for cif_code in mmcif_list: