From 11773f937b0c971c6db9673296d5e1ac22adc268 Mon Sep 17 00:00:00 2001 From: Anup Kumar Date: Tue, 30 Apr 2024 23:57:40 -0700 Subject: [PATCH] Added a few program files. --- 3sxr_dasatinib_removed.pdb | 4488 ++++++++++++++++++++++++++++++++++++ call_combine.tcsh | 18 + combine.py | 50 + drugs.txt | 1692 ++++++++++++++ getEnergy.py | 32 + getScores.tcsh | 23 + getSmilesFromFile.py | 29 + main.py | 43 + make.bash | 76 + 9 files changed, 6451 insertions(+) create mode 100755 3sxr_dasatinib_removed.pdb create mode 100755 call_combine.tcsh create mode 100644 combine.py create mode 100644 drugs.txt create mode 100644 getEnergy.py create mode 100755 getScores.tcsh create mode 100644 getSmilesFromFile.py create mode 100644 main.py create mode 100755 make.bash diff --git a/3sxr_dasatinib_removed.pdb b/3sxr_dasatinib_removed.pdb new file mode 100755 index 0000000..dac1ef7 --- /dev/null +++ b/3sxr_dasatinib_removed.pdb @@ -0,0 +1,4488 @@ +CRYST1 58.680 67.130 169.290 90.00 90.00 90.00 P 21 21 21 1 +HETATM 1 O HOH A 4 15.818 4.886 16.427 1.00 20.60 O +HETATM 2 O HOH A 7 16.704 12.282 47.889 1.00 37.97 O +HETATM 3 O HOH A 8 17.637 0.616 34.334 1.00 22.94 O +HETATM 4 O HOH A 9 12.800 -9.118 29.799 1.00 29.86 O +HETATM 5 O HOH A 10 36.245 12.721 38.895 1.00 25.03 O +HETATM 6 O HOH A 11 25.495 8.094 38.842 1.00 16.45 O +HETATM 7 O HOH A 14 16.448 -6.929 41.676 1.00 46.55 O +HETATM 8 O HOH A 16 28.003 15.130 13.660 1.00 26.77 O +HETATM 9 O HOH A 17 19.152 9.673 33.880 1.00 16.69 O +HETATM 10 O HOH A 18 27.875 15.646 20.626 1.00 21.49 O +HETATM 11 O HOH A 23 9.003 17.620 29.092 1.00 34.88 O +HETATM 12 O HOH A 24 3.691 -1.846 33.284 1.00 41.99 O +HETATM 13 O HOH A 27 28.535 20.429 13.703 1.00 48.37 O +HETATM 14 O HOH A 28 -2.019 -8.565 10.230 1.00 36.73 O +HETATM 15 O HOH A 30 27.309 29.175 32.001 1.00 51.68 O +HETATM 16 O HOH A 31 17.417 18.653 20.852 1.00 30.16 O +HETATM 17 O HOH A 32 15.958 16.570 50.405 1.00 51.70 O +HETATM 18 O HOH A 35 26.348 -14.490 34.494 1.00 22.08 O +HETATM 19 O HOH A 36 33.101 -10.063 30.615 1.00 32.10 O +HETATM 20 O HOH A 38 37.019 13.945 24.198 1.00 37.97 O +HETATM 21 O HOH A 40 17.319 14.559 33.653 1.00 30.56 O +HETATM 22 O HOH A 41 30.468 -21.473 32.332 1.00 23.05 O +HETATM 23 O HOH A 44 5.337 1.870 34.252 1.00 43.56 O +HETATM 24 O HOH A 46 12.765 11.195 37.559 1.00 41.78 O +HETATM 25 O HOH A 47 29.518 5.650 39.965 1.00 18.28 O +HETATM 26 O HOH A 51 23.765 11.915 32.454 1.00 24.91 O +HETATM 27 O HOH A 53 30.876 8.126 17.406 1.00 21.16 O +HETATM 28 O HOH A 55 5.856 -13.034 12.130 1.00 28.47 O +HETATM 29 O HOH A 57 31.225 20.586 34.448 1.00 26.79 O +HETATM 30 O HOH A 59 36.108 -14.511 26.371 1.00 39.64 O +HETATM 31 O HOH A 60 34.268 -10.122 33.120 1.00 24.89 O +HETATM 32 O HOH A 63 15.818 16.945 30.345 1.00 19.86 O +HETATM 33 O HOH A 64 40.624 -9.074 36.396 1.00 43.13 O +HETATM 34 O HOH A 66 11.935 4.486 31.188 1.00 32.40 O +HETATM 35 O HOH A 76 -3.215 5.555 10.230 1.00 40.46 O +HETATM 36 O HOH A 77 16.907 1.778 14.398 1.00 27.43 O +HETATM 37 O HOH A 79 22.501 16.576 48.000 1.00 37.12 O +HETATM 38 O HOH A 80 15.854 14.770 20.126 1.00 48.25 O +HETATM 39 O HOH A 81 28.707 -9.545 39.540 1.00 23.27 O +HETATM 40 O HOH A 83 12.395 10.574 19.733 1.00 33.98 O +HETATM 41 O HOH A 84 14.338 3.686 13.365 1.00 26.65 O +HETATM 42 O HOH A 87 13.010 13.773 20.084 1.00 51.77 O +HETATM 43 O HOH A 92 33.931 16.668 26.002 1.00 29.48 O +HETATM 44 O HOH A 93 38.605 9.697 33.642 1.00 47.56 O +HETATM 45 O HOH A 96 17.140 -18.892 33.637 1.00 36.37 O +HETATM 46 O HOH A 98 37.911 4.279 26.377 1.00 30.11 O +HETATM 47 O HOH A 99 18.542 13.750 36.570 1.00 30.82 O +HETATM 48 O HOH A 101 -1.720 18.614 20.670 1.00 33.82 O +HETATM 49 O HOH A 103 3.355 3.577 34.324 1.00 57.52 O +HETATM 50 O HOH A 104 23.280 8.536 9.137 1.00 24.94 O +HETATM 51 O HOH A 106 21.808 9.354 29.831 1.00 19.11 O +HETATM 52 O HOH A 107 19.609 -13.424 37.372 1.00 29.76 O +HETATM 53 O HOH A 108 19.122 -1.296 37.959 1.00 23.68 O +HETATM 54 O HOH A 111 13.771 13.752 22.764 1.00 37.31 O +HETATM 55 O HOH A 115 31.370 -6.996 44.263 1.00 35.92 O +HETATM 56 O HOH A 117 28.922 25.230 26.136 1.00 32.25 O +HETATM 57 O HOH A 119 33.944 4.987 45.454 1.00 38.69 O +HETATM 58 O HOH A 120 -6.426 -5.519 22.530 1.00 47.97 O +HETATM 59 O HOH A 121 19.300 -4.385 43.926 1.00 41.98 O +HETATM 60 O HOH A 123 3.059 7.224 1.017 1.00 47.31 O +HETATM 61 O HOH A 125 24.689 -21.436 32.255 1.00 31.98 O +HETATM 62 O HOH A 129 2.868 -10.774 16.225 1.00 30.30 O +HETATM 63 O HOH A 130 13.110 7.038 32.418 1.00 44.51 O +HETATM 64 O HOH A 134 13.089 -13.671 27.838 1.00 42.38 O +HETATM 65 O HOH A 135 24.560 -9.172 23.171 1.00 41.71 O +HETATM 66 O HOH A 136 19.088 18.989 36.138 1.00 39.56 O +HETATM 67 O HOH A 137 35.788 -10.795 42.283 1.00 33.66 O +HETATM 68 O HOH A 139 9.458 -6.952 13.872 1.00 36.82 O +HETATM 69 O HOH A 140 24.837 -9.711 41.003 1.00 26.83 O +HETATM 70 O HOH A 142 11.751 3.025 27.397 1.00 41.32 O +HETATM 71 O HOH A 144 28.062 2.589 15.653 1.00 25.47 O +HETATM 72 O HOH A 147 32.911 23.815 26.895 1.00 49.79 O +HETATM 73 O HOH A 148 27.893 -6.802 46.721 1.00 51.50 O +HETATM 74 O HOH A 149 17.762 8.005 40.672 1.00 23.77 O +HETATM 75 O HOH A 150 20.081 12.671 32.820 1.00 34.95 O +HETATM 76 O HOH A 152 40.264 4.056 22.785 1.00 39.32 O +HETATM 77 O HOH A 154 32.683 -11.047 24.177 1.00 35.78 O +HETATM 78 O HOH A 155 6.283 19.155 15.651 1.00 36.51 O +HETATM 79 O HOH A 156 38.751 11.735 26.053 1.00 52.87 O +HETATM 80 O HOH A 159 25.314 -11.307 24.450 1.00 30.63 O +HETATM 81 O HOH A 160 39.518 3.931 34.643 1.00 31.06 O +HETATM 82 O HOH A 163 36.981 8.308 36.159 1.00 37.12 O +HETATM 83 O HOH A 164 6.766 -14.423 16.294 1.00 34.68 O +HETATM 84 O HOH A 165 7.170 15.741 27.259 1.00 33.75 O +HETATM 85 O HOH A 166 22.682 15.373 12.541 1.00 48.86 O +HETATM 86 O HOH A 167 -1.820 11.616 7.165 1.00 35.74 O +HETATM 87 O HOH A 172 11.553 -15.201 23.971 1.00 47.59 O +HETATM 88 O HOH A 174 43.777 -7.752 34.974 1.00 55.90 O +HETATM 89 O HOH A 181 26.604 26.746 35.506 1.00 55.03 O +HETATM 90 O HOH A 184 28.829 25.345 34.855 1.00 38.56 O +HETATM 91 O HOH A 186 -3.400 -10.744 10.622 1.00 33.22 O +HETATM 92 O HOH A 187 34.090 -7.674 44.862 1.00 38.70 O +HETATM 93 O HOH A 188 41.571 -8.656 33.780 1.00 49.64 O +HETATM 94 O HOH A 194 29.621 24.790 32.683 1.00 32.63 O +HETATM 95 O HOH A 195 13.962 -10.598 18.234 1.00 25.74 O +HETATM 96 O HOH A 201 15.638 1.143 36.189 1.00 18.72 O +HETATM 97 O HOH A 203 24.400 10.235 39.457 1.00 20.11 O +HETATM 98 O HOH A 204 20.023 5.641 9.318 1.00 30.03 O +HETATM 99 O HOH A 205 22.860 5.903 8.811 1.00 23.83 O +HETATM 100 O HOH A 206 15.437 11.030 40.174 1.00 28.12 O +HETATM 101 O HOH A 207 13.963 8.757 40.781 1.00 39.23 O +HETATM 102 O HOH A 209 25.374 24.244 23.037 1.00 29.37 O +HETATM 103 O HOH A 210 26.689 -11.395 39.882 1.00 31.25 O +HETATM 104 O HOH A 212 -0.799 7.735 26.484 1.00 38.57 O +HETATM 105 O HOH A 215 16.914 0.283 38.604 1.00 29.07 O +HETATM 106 O HOH A 216 21.430 9.811 32.475 1.00 20.15 O +HETATM 107 O HOH A 222 39.882 2.169 39.598 1.00 42.94 O +HETATM 108 O HOH A 224 38.183 3.944 29.010 1.00 34.70 O +HETATM 109 O HOH A 225 40.316 2.605 29.861 1.00 39.21 O +HETATM 110 O HOH A 230 24.386 22.525 21.334 1.00 25.11 O +ATOM 111 N GLY A 408 5.648 11.098 1.075 1.00 69.91 N +ATOM 112 CA GLY A 408 6.356 10.730 2.299 1.00 70.24 C +ATOM 113 C GLY A 408 6.113 9.316 2.786 1.00 74.74 C +ATOM 114 O GLY A 408 5.240 8.618 2.254 1.00 74.70 O +ATOM 115 N HIS A 409 6.887 8.876 3.804 1.00 71.12 N +ATOM 116 CA HIS A 409 6.704 7.542 4.389 1.00 71.33 C +ATOM 117 C HIS A 409 6.942 7.359 5.908 1.00 72.58 C +ATOM 118 O HIS A 409 8.041 6.974 6.341 1.00 73.18 O +ATOM 119 CB HIS A 409 7.296 6.396 3.533 1.00 72.65 C +ATOM 120 CG HIS A 409 6.237 5.460 3.024 1.00 76.41 C +ATOM 121 CD2 HIS A 409 5.180 4.912 3.674 1.00 78.26 C +ATOM 122 ND1 HIS A 409 6.189 5.077 1.695 1.00 78.25 N +ATOM 123 CE1 HIS A 409 5.134 4.285 1.587 1.00 77.72 C +ATOM 124 NE2 HIS A 409 4.495 4.158 2.751 1.00 78.02 N +ATOM 125 N MET A 410 5.878 7.617 6.701 1.00 64.53 N +ATOM 126 CA MET A 410 5.824 7.469 8.158 1.00 62.42 C +ATOM 127 C MET A 410 4.434 6.926 8.574 1.00 58.92 C +ATOM 128 O MET A 410 4.325 6.212 9.564 1.00 56.70 O +ATOM 129 CB MET A 410 6.161 8.801 8.864 1.00 65.32 C +ATOM 130 CG MET A 410 6.334 8.680 10.368 1.00 70.00 C +ATOM 131 SD MET A 410 6.996 10.177 11.145 1.00 75.26 S +ATOM 132 CE MET A 410 5.485 11.031 11.508 1.00 72.01 C +ATOM 133 N GLU A 411 3.390 7.234 7.791 1.00 51.64 N +ATOM 134 CA GLU A 411 2.018 6.821 8.079 1.00 49.49 C +ATOM 135 C GLU A 411 1.696 5.402 7.591 1.00 48.26 C +ATOM 136 O GLU A 411 1.929 5.069 6.429 1.00 49.57 O +ATOM 137 CB GLU A 411 1.030 7.857 7.524 1.00 50.88 C +ATOM 138 CG GLU A 411 -0.386 7.720 8.052 1.00 57.48 C +ATOM 139 CD GLU A 411 -0.590 8.105 9.501 1.00 62.18 C +ATOM 140 OE1 GLU A 411 0.111 9.025 9.981 1.00 49.68 O +ATOM 141 OE2 GLU A 411 -1.488 7.514 10.142 1.00 43.21 O1- +ATOM 142 N LEU A 412 1.194 4.564 8.496 1.00 39.39 N +ATOM 143 CA LEU A 412 0.843 3.177 8.195 1.00 37.61 C +ATOM 144 C LEU A 412 -0.671 3.042 8.165 1.00 41.33 C +ATOM 145 O LEU A 412 -1.370 3.863 8.774 1.00 40.54 O +ATOM 146 CB LEU A 412 1.411 2.199 9.253 1.00 36.91 C +ATOM 147 CG LEU A 412 2.935 2.188 9.532 1.00 39.61 C +ATOM 148 CD1 LEU A 412 3.254 1.266 10.673 1.00 38.95 C +ATOM 149 CD2 LEU A 412 3.717 1.752 8.334 1.00 38.30 C +ATOM 150 N LYS A 413 -1.171 1.986 7.479 1.00 37.65 N +ATOM 151 CA LYS A 413 -2.602 1.686 7.356 1.00 37.44 C +ATOM 152 C LYS A 413 -2.992 0.942 8.617 1.00 40.89 C +ATOM 153 O LYS A 413 -2.568 -0.198 8.815 1.00 41.49 O +ATOM 154 CB LYS A 413 -2.906 0.854 6.082 1.00 39.32 C +ATOM 155 CG LYS A 413 -2.502 1.540 4.781 1.00 54.19 C +ATOM 156 CD LYS A 413 -2.601 0.602 3.588 1.00 69.79 C +ATOM 157 CE LYS A 413 -2.043 1.208 2.321 1.00 81.40 C +ATOM 158 NZ LYS A 413 -2.304 0.342 1.141 1.00 84.13 N1+ +ATOM 159 N ARG A 414 -3.750 1.610 9.493 1.00 35.20 N +ATOM 160 CA ARG A 414 -4.203 1.103 10.794 1.00 34.52 C +ATOM 161 C ARG A 414 -4.898 -0.285 10.744 1.00 39.36 C +ATOM 162 O ARG A 414 -4.704 -1.093 11.645 1.00 38.77 O +ATOM 163 CB ARG A 414 -5.094 2.169 11.445 1.00 31.42 C +ATOM 164 CG ARG A 414 -5.290 2.035 12.918 1.00 27.21 C +ATOM 165 CD ARG A 414 -6.099 3.205 13.385 1.00 33.42 C +ATOM 166 NE ARG A 414 -6.352 3.190 14.821 1.00 46.34 N +ATOM 167 CZ ARG A 414 -5.868 4.087 15.671 1.00 52.37 C +ATOM 168 NH1 ARG A 414 -5.075 5.064 15.239 1.00 33.95 N1+ +ATOM 169 NH2 ARG A 414 -6.176 4.020 16.952 1.00 38.75 N +ATOM 170 N GLU A 415 -5.681 -0.553 9.682 1.00 36.76 N +ATOM 171 CA GLU A 415 -6.403 -1.813 9.441 1.00 37.03 C +ATOM 172 C GLU A 415 -5.449 -3.016 9.186 1.00 40.47 C +ATOM 173 O GLU A 415 -5.851 -4.165 9.358 1.00 39.28 O +ATOM 174 CB GLU A 415 -7.410 -1.653 8.274 1.00 38.83 C +ATOM 175 CG GLU A 415 -6.785 -1.340 6.911 1.00 50.69 C +ATOM 176 CD GLU A 415 -6.474 0.110 6.575 1.00 70.70 C +ATOM 177 OE1 GLU A 415 -6.611 0.987 7.460 1.00 54.96 O +ATOM 178 OE2 GLU A 415 -6.105 0.371 5.408 1.00 69.05 O1- +ATOM 179 N GLU A 416 -4.199 -2.738 8.776 1.00 37.35 N +ATOM 180 CA GLU A 416 -3.154 -3.734 8.522 1.00 36.79 C +ATOM 181 C GLU A 416 -2.404 -4.148 9.810 1.00 37.49 C +ATOM 182 O GLU A 416 -1.504 -4.993 9.751 1.00 34.11 O +ATOM 183 CB GLU A 416 -2.169 -3.235 7.458 1.00 38.53 C +ATOM 184 CG GLU A 416 -2.758 -3.160 6.054 1.00 45.93 C +ATOM 185 CD GLU A 416 -1.748 -2.876 4.959 1.00 65.39 C +ATOM 186 OE1 GLU A 416 -0.735 -2.194 5.233 1.00 61.73 O +ATOM 187 OE2 GLU A 416 -1.986 -3.316 3.813 1.00 67.47 O1- +ATOM 188 N ILE A 417 -2.818 -3.587 10.974 1.00 34.41 N +ATOM 189 CA ILE A 417 -2.248 -3.901 12.284 1.00 33.40 C +ATOM 190 C ILE A 417 -3.275 -4.589 13.175 1.00 37.66 C +ATOM 191 O ILE A 417 -4.282 -3.990 13.543 1.00 36.68 O +ATOM 192 CB ILE A 417 -1.604 -2.640 12.958 1.00 35.88 C +ATOM 193 CG1 ILE A 417 -0.367 -2.153 12.162 1.00 35.13 C +ATOM 194 CG2 ILE A 417 -1.249 -2.900 14.448 1.00 36.67 C +ATOM 195 CD1 ILE A 417 -0.016 -0.718 12.364 1.00 35.39 C +ATOM 196 N THR A 418 -2.997 -5.825 13.561 1.00 37.47 N +ATOM 197 CA THR A 418 -3.859 -6.564 14.491 1.00 39.16 C +ATOM 198 C THR A 418 -3.187 -6.507 15.863 1.00 43.53 C +ATOM 199 O THR A 418 -2.030 -6.914 15.983 1.00 43.85 O +ATOM 200 CB THR A 418 -4.035 -8.028 14.044 1.00 50.80 C +ATOM 201 CG2 THR A 418 -5.040 -8.787 14.909 1.00 48.70 C +ATOM 202 OG1 THR A 418 -4.421 -8.064 12.673 1.00 52.97 O +ATOM 203 N LEU A 419 -3.905 -6.030 16.882 1.00 38.79 N +ATOM 204 CA LEU A 419 -3.379 -5.944 18.236 1.00 38.60 C +ATOM 205 C LEU A 419 -3.600 -7.265 18.943 1.00 45.46 C +ATOM 206 O LEU A 419 -4.702 -7.806 18.914 1.00 44.78 O +ATOM 207 CB LEU A 419 -3.982 -4.755 18.989 1.00 37.99 C +ATOM 208 CG LEU A 419 -3.822 -3.375 18.314 1.00 42.03 C +ATOM 209 CD1 LEU A 419 -4.611 -2.326 19.054 1.00 43.50 C +ATOM 210 CD2 LEU A 419 -2.358 -2.935 18.239 1.00 41.95 C +ATOM 211 N LEU A 420 -2.539 -7.823 19.530 1.00 44.22 N +ATOM 212 CA LEU A 420 -2.629 -9.144 20.137 1.00 44.06 C +ATOM 213 C LEU A 420 -2.646 -9.201 21.652 1.00 50.97 C +ATOM 214 O LEU A 420 -3.568 -9.800 22.216 1.00 52.61 O +ATOM 215 CB LEU A 420 -1.576 -10.089 19.545 1.00 43.57 C +ATOM 216 CG LEU A 420 -1.597 -10.258 18.022 1.00 47.71 C +ATOM 217 CD1 LEU A 420 -0.321 -10.890 17.530 1.00 47.24 C +ATOM 218 CD2 LEU A 420 -2.803 -11.063 17.562 1.00 49.00 C +ATOM 219 N LYS A 421 -1.637 -8.616 22.316 1.00 46.55 N +ATOM 220 CA LYS A 421 -1.508 -8.640 23.780 1.00 45.43 C +ATOM 221 C LYS A 421 -0.706 -7.468 24.297 1.00 48.72 C +ATOM 222 O LYS A 421 0.211 -7.003 23.614 1.00 48.24 O +ATOM 223 CB LYS A 421 -0.883 -9.977 24.280 1.00 47.00 C +ATOM 224 CG LYS A 421 0.566 -10.244 23.844 1.00 50.49 C +ATOM 225 CD LYS A 421 1.041 -11.647 24.177 1.00 55.79 C +ATOM 226 CE LYS A 421 1.847 -11.731 25.451 1.00 61.49 C +ATOM 227 NZ LYS A 421 1.949 -13.131 25.947 1.00 62.86 N1+ +ATOM 228 N GLU A 422 -1.033 -7.020 25.523 1.00 44.98 N +ATOM 229 CA GLU A 422 -0.332 -5.953 26.231 1.00 44.73 C +ATOM 230 C GLU A 422 1.077 -6.480 26.573 1.00 50.01 C +ATOM 231 O GLU A 422 1.226 -7.617 27.023 1.00 48.90 O +ATOM 232 CB GLU A 422 -1.080 -5.603 27.525 1.00 45.91 C +ATOM 233 CG GLU A 422 -1.074 -4.129 27.909 1.00 57.59 C +ATOM 234 CD GLU A 422 -1.327 -3.813 29.378 1.00 80.38 C +ATOM 235 OE1 GLU A 422 -1.991 -4.622 30.067 1.00 75.54 O +ATOM 236 OE2 GLU A 422 -0.851 -2.753 29.845 1.00 77.70 O1- +ATOM 237 N LEU A 423 2.105 -5.678 26.293 1.00 47.58 N +ATOM 238 CA LEU A 423 3.497 -6.019 26.586 1.00 46.76 C +ATOM 239 C LEU A 423 3.937 -5.304 27.853 1.00 53.86 C +ATOM 240 O LEU A 423 4.524 -5.922 28.739 1.00 53.99 O +ATOM 241 CB LEU A 423 4.422 -5.651 25.412 1.00 45.55 C +ATOM 242 CG LEU A 423 4.349 -6.521 24.163 1.00 47.86 C +ATOM 243 CD1 LEU A 423 5.126 -5.885 23.034 1.00 47.05 C +ATOM 244 CD2 LEU A 423 4.866 -7.918 24.424 1.00 47.35 C +ATOM 245 N GLY A 424 3.640 -4.016 27.921 1.00 53.45 N +ATOM 246 CA GLY A 424 3.962 -3.160 29.055 1.00 55.24 C +ATOM 247 C GLY A 424 3.028 -1.970 29.169 1.00 63.41 C +ATOM 248 O GLY A 424 2.128 -1.804 28.333 1.00 63.69 O +ATOM 249 N SER A 425 3.243 -1.131 30.215 1.00 61.67 N +ATOM 250 CA SER A 425 2.424 0.059 30.497 1.00 88.63 C +ATOM 251 C SER A 425 3.289 1.280 30.824 1.00 97.50 C +ATOM 252 O SER A 425 4.159 1.213 31.692 1.00 50.65 O +ATOM 253 CB SER A 425 1.441 -0.214 31.636 1.00 91.85 C +ATOM 254 OG SER A 425 0.785 -1.466 31.505 1.00 98.42 O +ATOM 255 N VAL A 430 1.082 2.264 27.725 1.00 43.99 N +ATOM 256 CA VAL A 430 0.631 0.970 27.196 1.00 42.59 C +ATOM 257 C VAL A 430 1.290 0.644 25.868 1.00 41.61 C +ATOM 258 O VAL A 430 1.105 1.371 24.888 1.00 40.66 O +ATOM 259 CB VAL A 430 -0.925 0.824 27.123 1.00 47.11 C +ATOM 260 CG1 VAL A 430 -1.349 -0.448 26.371 1.00 46.84 C +ATOM 261 CG2 VAL A 430 -1.546 0.841 28.519 1.00 46.93 C +ATOM 262 N VAL A 431 2.033 -0.476 25.841 1.00 35.60 N +ATOM 263 CA VAL A 431 2.669 -1.026 24.640 1.00 34.17 C +ATOM 264 C VAL A 431 1.995 -2.384 24.383 1.00 37.22 C +ATOM 265 O VAL A 431 1.760 -3.146 25.327 1.00 37.37 O +ATOM 266 CB VAL A 431 4.213 -1.140 24.740 1.00 36.48 C +ATOM 267 CG1 VAL A 431 4.812 -1.684 23.441 1.00 35.49 C +ATOM 268 CG2 VAL A 431 4.836 0.210 25.093 1.00 35.98 C +ATOM 269 N LYS A 432 1.633 -2.652 23.121 1.00 31.45 N +ATOM 270 CA LYS A 432 0.982 -3.895 22.749 1.00 29.49 C +ATOM 271 C LYS A 432 1.750 -4.622 21.690 1.00 30.71 C +ATOM 272 O LYS A 432 2.426 -3.985 20.885 1.00 29.21 O +ATOM 273 CB LYS A 432 -0.455 -3.622 22.251 1.00 31.35 C +ATOM 274 CG LYS A 432 -1.403 -3.246 23.360 1.00 37.15 C +ATOM 275 CD LYS A 432 -2.835 -3.474 22.981 1.00 41.16 C +ATOM 276 CE LYS A 432 -3.760 -3.057 24.097 1.00 49.75 C +ATOM 277 NZ LYS A 432 -5.174 -3.381 23.779 1.00 64.95 N1+ +ATOM 278 N LEU A 433 1.635 -5.963 21.675 1.00 29.06 N +ATOM 279 CA LEU A 433 2.212 -6.802 20.619 1.00 29.53 C +ATOM 280 C LEU A 433 1.185 -6.844 19.489 1.00 33.38 C +ATOM 281 O LEU A 433 -0.020 -6.905 19.741 1.00 32.64 O +ATOM 282 CB LEU A 433 2.514 -8.229 21.117 1.00 29.54 C +ATOM 283 CG LEU A 433 2.859 -9.284 20.031 1.00 34.09 C +ATOM 284 CD1 LEU A 433 4.220 -9.038 19.407 1.00 32.33 C +ATOM 285 CD2 LEU A 433 2.729 -10.705 20.578 1.00 36.50 C +ATOM 286 N GLY A 434 1.669 -6.808 18.260 1.00 30.29 N +ATOM 287 CA GLY A 434 0.799 -6.850 17.099 1.00 29.66 C +ATOM 288 C GLY A 434 1.366 -7.560 15.895 1.00 33.27 C +ATOM 289 O GLY A 434 2.546 -7.910 15.869 1.00 31.30 O +ATOM 290 N LYS A 435 0.500 -7.798 14.893 1.00 32.57 N +ATOM 291 CA LYS A 435 0.852 -8.379 13.587 1.00 32.55 C +ATOM 292 C LYS A 435 0.531 -7.335 12.584 1.00 37.42 C +ATOM 293 O LYS A 435 -0.575 -6.794 12.574 1.00 38.61 O +ATOM 294 CB LYS A 435 0.051 -9.639 13.211 1.00 33.67 C +ATOM 295 CG LYS A 435 0.705 -10.949 13.563 1.00 40.39 C +ATOM 296 CD LYS A 435 1.918 -11.402 12.752 1.00 34.91 C +ATOM 297 CE LYS A 435 2.344 -12.667 13.487 1.00 22.47 C +ATOM 298 NZ LYS A 435 3.654 -13.227 13.044 1.00 30.25 N1+ +ATOM 299 N TRP A 436 1.493 -7.060 11.743 1.00 34.23 N +ATOM 300 CA TRP A 436 1.397 -6.102 10.676 1.00 34.14 C +ATOM 301 C TRP A 436 1.417 -6.876 9.375 1.00 37.34 C +ATOM 302 O TRP A 436 2.383 -7.595 9.097 1.00 36.04 O +ATOM 303 CB TRP A 436 2.584 -5.129 10.758 1.00 32.86 C +ATOM 304 CG TRP A 436 2.610 -4.026 9.742 1.00 33.31 C +ATOM 305 CD1 TRP A 436 1.543 -3.380 9.197 1.00 36.12 C +ATOM 306 CD2 TRP A 436 3.779 -3.365 9.245 1.00 32.95 C +ATOM 307 CE2 TRP A 436 3.347 -2.388 8.328 1.00 36.78 C +ATOM 308 CE3 TRP A 436 5.160 -3.533 9.459 1.00 34.07 C +ATOM 309 NE1 TRP A 436 1.976 -2.416 8.320 1.00 35.85 N +ATOM 310 CZ2 TRP A 436 4.243 -1.587 7.611 1.00 35.93 C +ATOM 311 CZ3 TRP A 436 6.047 -2.737 8.756 1.00 35.43 C +ATOM 312 CH2 TRP A 436 5.588 -1.764 7.854 1.00 35.98 C +ATOM 313 N LYS A 437 0.317 -6.743 8.595 1.00 34.55 N +ATOM 314 CA LYS A 437 0.121 -7.355 7.269 1.00 33.67 C +ATOM 315 C LYS A 437 0.139 -8.915 7.306 1.00 36.89 C +ATOM 316 O LYS A 437 0.469 -9.555 6.306 1.00 36.63 O +ATOM 317 CB LYS A 437 1.153 -6.792 6.264 1.00 34.10 C +ATOM 318 CG LYS A 437 1.084 -5.282 6.030 1.00 34.04 C +ATOM 319 CD LYS A 437 2.212 -4.894 5.102 1.00 38.33 C +ATOM 320 CE LYS A 437 2.332 -3.416 4.854 1.00 42.95 C +ATOM 321 NZ LYS A 437 1.375 -2.958 3.819 1.00 48.70 N1+ +ATOM 322 N GLY A 438 -0.197 -9.484 8.464 1.00 32.29 N +ATOM 323 CA GLY A 438 -0.214 -10.921 8.716 1.00 32.85 C +ATOM 324 C GLY A 438 1.144 -11.594 8.663 1.00 37.89 C +ATOM 325 O GLY A 438 1.231 -12.824 8.716 1.00 36.78 O +ATOM 326 N GLN A 439 2.216 -10.793 8.600 1.00 35.36 N +ATOM 327 CA GLN A 439 3.575 -11.289 8.458 1.00 35.12 C +ATOM 328 C GLN A 439 4.536 -10.796 9.520 1.00 38.94 C +ATOM 329 O GLN A 439 5.442 -11.535 9.907 1.00 38.48 O +ATOM 330 CB GLN A 439 4.121 -10.819 7.095 1.00 36.18 C +ATOM 331 CG GLN A 439 3.513 -11.506 5.895 1.00 45.18 C +ATOM 332 CD GLN A 439 3.742 -10.685 4.664 1.00 51.59 C +ATOM 333 NE2 GLN A 439 4.962 -10.763 4.122 1.00 27.30 N +ATOM 334 OE1 GLN A 439 2.850 -9.936 4.226 1.00 46.75 O +ATOM 335 N TYR A 440 4.437 -9.515 9.896 1.00 34.59 N +ATOM 336 CA TYR A 440 5.442 -8.932 10.783 1.00 32.67 C +ATOM 337 C TYR A 440 5.007 -8.722 12.206 1.00 32.39 C +ATOM 338 O TYR A 440 3.928 -8.199 12.437 1.00 31.51 O +ATOM 339 CB TYR A 440 5.979 -7.626 10.179 1.00 33.44 C +ATOM 340 CG TYR A 440 6.337 -7.745 8.715 1.00 34.34 C +ATOM 341 CD1 TYR A 440 7.524 -8.349 8.314 1.00 36.45 C +ATOM 342 CD2 TYR A 440 5.472 -7.285 7.727 1.00 34.82 C +ATOM 343 CE1 TYR A 440 7.849 -8.481 6.963 1.00 39.18 C +ATOM 344 CE2 TYR A 440 5.786 -7.409 6.374 1.00 35.80 C +ATOM 345 CZ TYR A 440 6.979 -8.004 5.996 1.00 45.49 C +ATOM 346 OH TYR A 440 7.300 -8.124 4.663 1.00 50.82 O +ATOM 347 N ASP A 441 5.849 -9.136 13.160 1.00 27.27 N +ATOM 348 CA ASP A 441 5.613 -8.906 14.573 1.00 27.55 C +ATOM 349 C ASP A 441 5.988 -7.458 14.842 1.00 29.92 C +ATOM 350 O ASP A 441 7.041 -6.994 14.399 1.00 28.72 O +ATOM 351 CB ASP A 441 6.462 -9.843 15.438 1.00 30.95 C +ATOM 352 CG ASP A 441 6.094 -11.296 15.252 1.00 47.85 C +ATOM 353 OD1 ASP A 441 4.998 -11.684 15.690 1.00 51.70 O +ATOM 354 OD2 ASP A 441 6.892 -12.038 14.634 1.00 49.89 O1- +ATOM 355 N VAL A 442 5.096 -6.723 15.507 1.00 24.23 N +ATOM 356 CA VAL A 442 5.333 -5.327 15.826 1.00 21.77 C +ATOM 357 C VAL A 442 5.015 -5.037 17.283 1.00 25.98 C +ATOM 358 O VAL A 442 4.248 -5.767 17.918 1.00 25.53 O +ATOM 359 CB VAL A 442 4.576 -4.349 14.886 1.00 24.07 C +ATOM 360 CG1 VAL A 442 5.061 -4.439 13.434 1.00 23.10 C +ATOM 361 CG2 VAL A 442 3.059 -4.503 14.997 1.00 23.78 C +ATOM 362 N ALA A 443 5.605 -3.960 17.807 1.00 23.11 N +ATOM 363 CA ALA A 443 5.270 -3.454 19.130 1.00 24.21 C +ATOM 364 C ALA A 443 4.562 -2.146 18.804 1.00 27.17 C +ATOM 365 O ALA A 443 4.968 -1.459 17.874 1.00 27.76 O +ATOM 366 CB ALA A 443 6.521 -3.208 19.959 1.00 24.84 C +ATOM 367 N VAL A 444 3.464 -1.859 19.484 1.00 23.84 N +ATOM 368 CA VAL A 444 2.619 -0.685 19.222 1.00 23.32 C +ATOM 369 C VAL A 444 2.393 0.101 20.513 1.00 27.54 C +ATOM 370 O VAL A 444 1.748 -0.397 21.446 1.00 27.21 O +ATOM 371 CB VAL A 444 1.252 -1.092 18.595 1.00 27.48 C +ATOM 372 CG1 VAL A 444 0.489 0.141 18.118 1.00 28.00 C +ATOM 373 CG2 VAL A 444 1.417 -2.101 17.458 1.00 26.73 C +ATOM 374 N LYS A 445 2.947 1.323 20.573 1.00 24.84 N +ATOM 375 CA LYS A 445 2.786 2.196 21.729 1.00 24.50 C +ATOM 376 C LYS A 445 1.531 3.037 21.514 1.00 30.25 C +ATOM 377 O LYS A 445 1.356 3.664 20.451 1.00 25.01 O +ATOM 378 CB LYS A 445 4.024 3.081 21.921 1.00 27.03 C +ATOM 379 CG LYS A 445 4.090 3.751 23.280 1.00 39.79 C +ATOM 380 CD LYS A 445 5.284 4.680 23.404 1.00 42.24 C +ATOM 381 CE LYS A 445 5.387 5.218 24.810 1.00 51.09 C +ATOM 382 NZ LYS A 445 6.532 6.139 24.929 1.00 70.53 N1+ +ATOM 383 N MET A 446 0.636 3.011 22.525 1.00 31.93 N +ATOM 384 CA MET A 446 -0.621 3.770 22.494 1.00 32.99 C +ATOM 385 C MET A 446 -0.396 5.129 23.102 1.00 37.06 C +ATOM 386 O MET A 446 0.037 5.219 24.253 1.00 37.77 O +ATOM 387 CB MET A 446 -1.753 3.050 23.263 1.00 35.87 C +ATOM 388 CG MET A 446 -1.937 1.605 22.893 1.00 40.60 C +ATOM 389 SD MET A 446 -2.366 1.379 21.169 1.00 46.78 S +ATOM 390 CE MET A 446 -2.034 -0.293 20.988 1.00 43.38 C +ATOM 391 N ILE A 447 -0.666 6.186 22.328 1.00 34.72 N +ATOM 392 CA ILE A 447 -0.581 7.579 22.794 1.00 34.96 C +ATOM 393 C ILE A 447 -2.022 8.085 22.966 1.00 41.64 C +ATOM 394 O ILE A 447 -2.753 8.216 21.977 1.00 41.02 O +ATOM 395 CB ILE A 447 0.269 8.489 21.854 1.00 36.99 C +ATOM 396 CG1 ILE A 447 1.664 7.903 21.535 1.00 37.38 C +ATOM 397 CG2 ILE A 447 0.336 9.930 22.341 1.00 36.20 C +ATOM 398 CD1 ILE A 447 2.627 7.665 22.729 1.00 49.02 C +ATOM 399 N LYS A 448 -2.457 8.299 24.220 1.00 40.53 N +ATOM 400 CA LYS A 448 -3.805 8.818 24.465 1.00 40.94 C +ATOM 401 C LYS A 448 -3.819 10.336 24.349 1.00 46.24 C +ATOM 402 O LYS A 448 -2.784 10.979 24.557 1.00 44.61 O +ATOM 403 CB LYS A 448 -4.363 8.363 25.823 1.00 43.23 C +ATOM 404 CG LYS A 448 -4.961 6.938 25.836 1.00 56.14 C +ATOM 405 CD LYS A 448 -6.009 6.585 24.694 1.00 64.35 C +ATOM 406 CE LYS A 448 -7.342 7.332 24.767 1.00 61.08 C +ATOM 407 NZ LYS A 448 -7.584 8.262 23.617 1.00 46.74 N1+ +ATOM 408 N GLU A 449 -4.994 10.909 24.011 1.00 45.79 N +ATOM 409 CA GLU A 449 -5.168 12.355 23.856 1.00 46.56 C +ATOM 410 C GLU A 449 -4.866 13.072 25.180 1.00 52.85 C +ATOM 411 O GLU A 449 -5.453 12.743 26.217 1.00 54.62 O +ATOM 412 CB GLU A 449 -6.563 12.677 23.306 1.00 48.02 C +ATOM 413 CG GLU A 449 -6.701 14.086 22.753 1.00 57.23 C +ATOM 414 CD GLU A 449 -8.019 14.421 22.075 1.00 78.85 C +ATOM 415 OE1 GLU A 449 -8.907 13.539 21.992 1.00 78.75 O +ATOM 416 OE2 GLU A 449 -8.155 15.577 21.611 1.00 67.37 O1- +ATOM 417 N GLY A 450 -3.884 13.969 25.144 1.00 47.51 N +ATOM 418 CA GLY A 450 -3.451 14.703 26.323 1.00 46.34 C +ATOM 419 C GLY A 450 -2.191 14.170 26.972 1.00 50.07 C +ATOM 420 O GLY A 450 -1.559 14.905 27.738 1.00 52.02 O +ATOM 421 N SER A 451 -1.793 12.900 26.683 1.00 43.64 N +ATOM 422 CA SER A 451 -0.569 12.322 27.264 1.00 42.06 C +ATOM 423 C SER A 451 0.683 13.085 26.818 1.00 44.75 C +ATOM 424 O SER A 451 1.629 13.241 27.599 1.00 44.13 O +ATOM 425 CB SER A 451 -0.449 10.842 26.950 1.00 44.36 C +ATOM 426 OG SER A 451 -0.508 10.609 25.556 1.00 51.61 O +ATOM 427 N MET A 452 0.660 13.592 25.561 1.00 39.31 N +ATOM 428 CA MET A 452 1.692 14.453 24.975 1.00 36.43 C +ATOM 429 C MET A 452 1.067 15.282 23.876 1.00 34.22 C +ATOM 430 O MET A 452 -0.030 14.946 23.396 1.00 33.74 O +ATOM 431 CB MET A 452 2.943 13.685 24.509 1.00 38.88 C +ATOM 432 CG MET A 452 2.811 12.992 23.162 1.00 43.00 C +ATOM 433 SD MET A 452 4.219 11.908 22.744 1.00 47.41 S +ATOM 434 CE MET A 452 5.551 13.029 22.757 1.00 44.30 C +ATOM 435 N SER A 453 1.731 16.397 23.509 1.00 26.32 N +ATOM 436 CA SER A 453 1.242 17.254 22.450 1.00 24.97 C +ATOM 437 C SER A 453 1.468 16.531 21.116 1.00 29.00 C +ATOM 438 O SER A 453 2.398 15.729 20.982 1.00 27.85 O +ATOM 439 CB SER A 453 1.925 18.622 22.483 1.00 27.06 C +ATOM 440 OG SER A 453 3.092 18.706 21.678 1.00 33.23 O +ATOM 441 N GLU A 454 0.588 16.794 20.148 1.00 26.03 N +ATOM 442 CA GLU A 454 0.687 16.224 18.808 1.00 26.13 C +ATOM 443 C GLU A 454 1.961 16.735 18.093 1.00 28.52 C +ATOM 444 O GLU A 454 2.613 15.975 17.387 1.00 27.04 O +ATOM 445 CB GLU A 454 -0.587 16.514 18.011 1.00 27.40 C +ATOM 446 CG GLU A 454 -1.761 15.668 18.459 1.00 34.16 C +ATOM 447 CD GLU A 454 -3.067 15.852 17.710 1.00 54.77 C +ATOM 448 OE1 GLU A 454 -3.068 16.452 16.606 1.00 62.40 O +ATOM 449 OE2 GLU A 454 -4.096 15.359 18.225 1.00 37.80 O1- +ATOM 450 N ASP A 455 2.349 17.997 18.350 1.00 24.31 N +ATOM 451 CA ASP A 455 3.588 18.578 17.813 1.00 23.36 C +ATOM 452 C ASP A 455 4.810 17.815 18.346 1.00 25.35 C +ATOM 453 O ASP A 455 5.689 17.456 17.572 1.00 21.58 O +ATOM 454 CB ASP A 455 3.688 20.071 18.185 1.00 24.81 C +ATOM 455 CG ASP A 455 3.027 21.041 17.221 1.00 34.11 C +ATOM 456 OD1 ASP A 455 2.299 20.582 16.309 1.00 29.31 O +ATOM 457 OD2 ASP A 455 3.236 22.260 17.379 1.00 50.70 O1- +ATOM 458 N GLU A 456 4.838 17.535 19.671 1.00 25.37 N +ATOM 459 CA GLU A 456 5.931 16.797 20.318 1.00 26.18 C +ATOM 460 C GLU A 456 6.024 15.367 19.785 1.00 27.59 C +ATOM 461 O GLU A 456 7.114 14.898 19.479 1.00 30.22 O +ATOM 462 CB GLU A 456 5.776 16.823 21.851 1.00 28.52 C +ATOM 463 CG GLU A 456 7.049 16.412 22.581 1.00 41.70 C +ATOM 464 CD GLU A 456 7.032 16.542 24.090 1.00 55.64 C +ATOM 465 OE1 GLU A 456 6.042 17.067 24.646 1.00 48.09 O +ATOM 466 OE2 GLU A 456 8.024 16.111 24.719 1.00 56.25 O1- +ATOM 467 N PHE A 457 4.885 14.702 19.654 1.00 20.68 N +ATOM 468 CA PHE A 457 4.749 13.367 19.092 1.00 20.74 C +ATOM 469 C PHE A 457 5.339 13.294 17.667 1.00 22.93 C +ATOM 470 O PHE A 457 6.134 12.394 17.373 1.00 22.32 O +ATOM 471 CB PHE A 457 3.251 12.955 19.091 1.00 23.24 C +ATOM 472 CG PHE A 457 2.974 11.818 18.149 1.00 26.03 C +ATOM 473 CD1 PHE A 457 3.294 10.520 18.500 1.00 30.68 C +ATOM 474 CD2 PHE A 457 2.459 12.055 16.882 1.00 28.63 C +ATOM 475 CE1 PHE A 457 3.084 9.481 17.607 1.00 32.53 C +ATOM 476 CE2 PHE A 457 2.282 11.018 15.980 1.00 32.39 C +ATOM 477 CZ PHE A 457 2.604 9.740 16.344 1.00 31.30 C +ATOM 478 N PHE A 458 4.931 14.230 16.786 1.00 19.61 N +ATOM 479 CA PHE A 458 5.435 14.293 15.402 1.00 19.70 C +ATOM 480 C PHE A 458 6.970 14.452 15.361 1.00 24.10 C +ATOM 481 O PHE A 458 7.621 13.795 14.560 1.00 22.90 O +ATOM 482 CB PHE A 458 4.759 15.429 14.582 1.00 19.92 C +ATOM 483 CG PHE A 458 5.308 15.500 13.168 1.00 19.45 C +ATOM 484 CD1 PHE A 458 4.771 14.709 12.155 1.00 19.53 C +ATOM 485 CD2 PHE A 458 6.390 16.330 12.860 1.00 18.90 C +ATOM 486 CE1 PHE A 458 5.301 14.748 10.855 1.00 20.40 C +ATOM 487 CE2 PHE A 458 6.925 16.361 11.565 1.00 20.38 C +ATOM 488 CZ PHE A 458 6.372 15.578 10.565 1.00 18.61 C +ATOM 489 N GLN A 459 7.519 15.360 16.177 1.00 21.26 N +ATOM 490 CA GLN A 459 8.959 15.647 16.219 1.00 21.53 C +ATOM 491 C GLN A 459 9.726 14.419 16.710 1.00 24.52 C +ATOM 492 O GLN A 459 10.761 14.057 16.150 1.00 22.13 O +ATOM 493 CB GLN A 459 9.236 16.857 17.149 1.00 22.83 C +ATOM 494 CG GLN A 459 10.707 17.294 17.212 1.00 42.35 C +ATOM 495 CD GLN A 459 11.282 17.618 15.841 1.00 63.27 C +ATOM 496 NE2 GLN A 459 10.917 18.766 15.266 1.00 56.75 N +ATOM 497 OE1 GLN A 459 12.023 16.817 15.260 1.00 56.24 O +ATOM 498 N GLU A 460 9.198 13.798 17.764 1.00 22.76 N +ATOM 499 CA GLU A 460 9.759 12.607 18.373 1.00 24.44 C +ATOM 500 C GLU A 460 9.760 11.398 17.422 1.00 28.36 C +ATOM 501 O GLU A 460 10.788 10.723 17.306 1.00 28.73 O +ATOM 502 CB GLU A 460 9.118 12.360 19.753 1.00 26.13 C +ATOM 503 CG GLU A 460 10.068 12.857 20.819 1.00 40.43 C +ATOM 504 CD GLU A 460 9.600 13.574 22.069 1.00 84.89 C +ATOM 505 OE1 GLU A 460 10.273 14.566 22.430 1.00 96.54 O +ATOM 506 OE2 GLU A 460 8.716 13.050 22.784 1.00 86.61 O1- +ATOM 507 N ALA A 461 8.682 11.228 16.634 1.00 23.62 N +ATOM 508 CA ALA A 461 8.573 10.160 15.630 1.00 22.70 C +ATOM 509 C ALA A 461 9.578 10.385 14.479 1.00 27.82 C +ATOM 510 O ALA A 461 10.253 9.451 14.063 1.00 26.04 O +ATOM 511 CB ALA A 461 7.139 10.073 15.098 1.00 22.79 C +ATOM 512 N GLN A 462 9.686 11.622 13.984 1.00 26.03 N +ATOM 513 CA GLN A 462 10.586 12.021 12.899 1.00 25.70 C +ATOM 514 C GLN A 462 12.084 11.791 13.296 1.00 27.44 C +ATOM 515 O GLN A 462 12.892 11.309 12.486 1.00 24.49 O +ATOM 516 CB GLN A 462 10.285 13.486 12.535 1.00 26.54 C +ATOM 517 CG GLN A 462 10.920 14.026 11.287 1.00 40.19 C +ATOM 518 CD GLN A 462 10.620 15.509 11.151 1.00 51.07 C +ATOM 519 NE2 GLN A 462 11.424 16.358 11.794 1.00 36.35 N +ATOM 520 OE1 GLN A 462 9.709 15.903 10.439 1.00 46.18 O +ATOM 521 N THR A 463 12.428 12.124 14.551 1.00 23.36 N +ATOM 522 CA THR A 463 13.772 11.925 15.088 1.00 22.38 C +ATOM 523 C THR A 463 14.109 10.433 15.203 1.00 23.73 C +ATOM 524 O THR A 463 15.189 10.034 14.778 1.00 23.25 O +ATOM 525 CB THR A 463 13.918 12.673 16.417 1.00 26.48 C +ATOM 526 CG2 THR A 463 15.344 12.561 17.018 1.00 17.78 C +ATOM 527 OG1 THR A 463 13.623 14.035 16.143 1.00 27.99 O +ATOM 528 N MET A 464 13.201 9.627 15.779 1.00 20.03 N +ATOM 529 CA MET A 464 13.390 8.186 15.933 1.00 21.13 C +ATOM 530 C MET A 464 13.596 7.519 14.565 1.00 26.90 C +ATOM 531 O MET A 464 14.483 6.679 14.437 1.00 25.54 O +ATOM 532 CB MET A 464 12.221 7.551 16.703 1.00 23.77 C +ATOM 533 CG MET A 464 12.547 6.156 17.177 1.00 28.50 C +ATOM 534 SD MET A 464 11.140 5.283 17.866 1.00 33.63 S +ATOM 535 CE MET A 464 11.947 3.712 18.311 1.00 29.80 C +ATOM 536 N MET A 465 12.786 7.920 13.550 1.00 26.20 N +ATOM 537 CA MET A 465 12.861 7.461 12.173 1.00 26.27 C +ATOM 538 C MET A 465 14.263 7.746 11.603 1.00 29.41 C +ATOM 539 O MET A 465 14.882 6.856 11.036 1.00 30.58 O +ATOM 540 CB MET A 465 11.771 8.154 11.341 1.00 30.02 C +ATOM 541 CG MET A 465 11.922 7.988 9.826 1.00 36.07 C +ATOM 542 SD MET A 465 10.436 8.478 8.909 1.00 44.17 S +ATOM 543 CE MET A 465 10.613 10.349 8.783 1.00 40.24 C +ATOM 544 N LYS A 466 14.763 8.984 11.763 1.00 25.85 N +ATOM 545 CA LYS A 466 16.063 9.485 11.281 1.00 25.43 C +ATOM 546 C LYS A 466 17.265 8.766 11.895 1.00 32.87 C +ATOM 547 O LYS A 466 18.256 8.501 11.183 1.00 34.36 O +ATOM 548 CB LYS A 466 16.152 11.004 11.480 1.00 26.24 C +ATOM 549 CG LYS A 466 17.548 11.585 11.768 1.00 40.12 C +ATOM 550 CD LYS A 466 18.107 12.404 10.619 1.00 48.03 C +ATOM 551 CE LYS A 466 19.499 12.913 10.923 1.00 57.42 C +ATOM 552 NZ LYS A 466 19.526 13.928 12.017 1.00 51.65 N1+ +ATOM 553 N LEU A 467 17.181 8.475 13.218 1.00 27.11 N +ATOM 554 CA LEU A 467 18.241 7.790 13.968 1.00 26.20 C +ATOM 555 C LEU A 467 18.059 6.294 13.867 1.00 26.71 C +ATOM 556 O LEU A 467 17.838 5.633 14.867 1.00 27.24 O +ATOM 557 CB LEU A 467 18.281 8.241 15.452 1.00 26.00 C +ATOM 558 CG LEU A 467 18.390 9.733 15.711 1.00 28.89 C +ATOM 559 CD1 LEU A 467 18.036 10.062 17.131 1.00 28.86 C +ATOM 560 CD2 LEU A 467 19.732 10.250 15.341 1.00 28.66 C +ATOM 561 N SER A 468 18.093 5.774 12.638 1.00 21.83 N +ATOM 562 CA SER A 468 17.946 4.358 12.322 1.00 20.43 C +ATOM 563 C SER A 468 19.323 3.718 12.285 1.00 24.34 C +ATOM 564 O SER A 468 20.230 4.193 11.593 1.00 25.51 O +ATOM 565 CB SER A 468 17.253 4.200 10.984 1.00 23.24 C +ATOM 566 OG SER A 468 15.870 4.398 11.210 1.00 32.97 O +ATOM 567 N HIS A 469 19.484 2.661 13.065 1.00 18.72 N +ATOM 568 CA HIS A 469 20.756 1.946 13.237 1.00 18.02 C +ATOM 569 C HIS A 469 20.441 0.549 13.775 1.00 21.06 C +ATOM 570 O HIS A 469 19.480 0.420 14.546 1.00 21.67 O +ATOM 571 CB HIS A 469 21.690 2.729 14.212 1.00 18.32 C +ATOM 572 CG HIS A 469 23.031 2.094 14.420 1.00 21.72 C +ATOM 573 CD2 HIS A 469 24.179 2.235 13.720 1.00 23.30 C +ATOM 574 ND1 HIS A 469 23.226 1.132 15.393 1.00 23.50 N +ATOM 575 CE1 HIS A 469 24.491 0.756 15.297 1.00 22.66 C +ATOM 576 NE2 HIS A 469 25.107 1.374 14.301 1.00 22.74 N +ATOM 577 N PRO A 470 21.197 -0.509 13.379 1.00 17.24 N +ATOM 578 CA PRO A 470 20.922 -1.861 13.901 1.00 17.31 C +ATOM 579 C PRO A 470 20.899 -2.022 15.436 1.00 22.08 C +ATOM 580 O PRO A 470 20.295 -2.977 15.926 1.00 22.13 O +ATOM 581 CB PRO A 470 22.056 -2.706 13.306 1.00 18.19 C +ATOM 582 CG PRO A 470 22.534 -1.960 12.164 1.00 21.46 C +ATOM 583 CD PRO A 470 22.355 -0.530 12.463 1.00 18.21 C +ATOM 584 N LYS A 471 21.562 -1.124 16.183 1.00 17.79 N +ATOM 585 CA LYS A 471 21.602 -1.223 17.642 1.00 18.74 C +ATOM 586 C LYS A 471 20.632 -0.270 18.327 1.00 22.76 C +ATOM 587 O LYS A 471 20.666 -0.117 19.555 1.00 23.44 O +ATOM 588 CB LYS A 471 23.048 -1.112 18.176 1.00 21.52 C +ATOM 589 CG LYS A 471 24.052 -2.064 17.491 1.00 19.56 C +ATOM 590 CD LYS A 471 23.759 -3.492 17.823 1.00 21.58 C +ATOM 591 CE LYS A 471 24.836 -4.454 17.431 1.00 19.26 C +ATOM 592 NZ LYS A 471 24.267 -5.796 17.508 1.00 34.85 N1+ +ATOM 593 N LEU A 472 19.764 0.379 17.521 1.00 18.44 N +ATOM 594 CA LEU A 472 18.706 1.245 18.031 1.00 19.07 C +ATOM 595 C LEU A 472 17.392 0.614 17.645 1.00 23.00 C +ATOM 596 O LEU A 472 17.319 -0.051 16.619 1.00 23.71 O +ATOM 597 CB LEU A 472 18.807 2.698 17.515 1.00 19.40 C +ATOM 598 CG LEU A 472 20.137 3.434 17.791 1.00 23.10 C +ATOM 599 CD1 LEU A 472 20.133 4.800 17.195 1.00 22.37 C +ATOM 600 CD2 LEU A 472 20.465 3.498 19.266 1.00 22.93 C +ATOM 601 N VAL A 473 16.370 0.782 18.465 1.00 19.82 N +ATOM 602 CA VAL A 473 15.042 0.232 18.175 1.00 20.27 C +ATOM 603 C VAL A 473 14.523 0.781 16.821 1.00 25.92 C +ATOM 604 O VAL A 473 14.489 1.996 16.622 1.00 24.76 O +ATOM 605 CB VAL A 473 14.034 0.434 19.338 1.00 21.50 C +ATOM 606 CG1 VAL A 473 12.638 -0.063 18.936 1.00 21.46 C +ATOM 607 CG2 VAL A 473 14.517 -0.289 20.588 1.00 20.19 C +ATOM 608 N LYS A 474 14.205 -0.136 15.889 1.00 22.74 N +ATOM 609 CA LYS A 474 13.730 0.173 14.545 1.00 21.61 C +ATOM 610 C LYS A 474 12.270 0.673 14.529 1.00 24.63 C +ATOM 611 O LYS A 474 11.324 -0.064 14.805 1.00 23.11 O +ATOM 612 CB LYS A 474 13.951 -1.014 13.584 1.00 22.65 C +ATOM 613 CG LYS A 474 13.622 -0.736 12.108 1.00 38.98 C +ATOM 614 CD LYS A 474 14.466 0.391 11.482 1.00 49.64 C +ATOM 615 CE LYS A 474 13.786 0.987 10.266 1.00 61.42 C +ATOM 616 NZ LYS A 474 14.549 2.141 9.714 1.00 68.08 N1+ +ATOM 617 N PHE A 475 12.124 1.934 14.203 1.00 21.44 N +ATOM 618 CA PHE A 475 10.845 2.594 14.036 1.00 22.09 C +ATOM 619 C PHE A 475 10.242 2.157 12.669 1.00 25.02 C +ATOM 620 O PHE A 475 10.930 2.223 11.643 1.00 23.87 O +ATOM 621 CB PHE A 475 11.061 4.118 14.101 1.00 23.76 C +ATOM 622 CG PHE A 475 9.908 4.972 13.644 1.00 25.71 C +ATOM 623 CD1 PHE A 475 8.953 5.422 14.553 1.00 26.94 C +ATOM 624 CD2 PHE A 475 9.782 5.341 12.299 1.00 29.00 C +ATOM 625 CE1 PHE A 475 7.896 6.228 14.132 1.00 27.67 C +ATOM 626 CE2 PHE A 475 8.729 6.155 11.871 1.00 30.82 C +ATOM 627 CZ PHE A 475 7.800 6.601 12.792 1.00 28.50 C +ATOM 628 N TYR A 476 8.970 1.700 12.673 1.00 20.62 N +ATOM 629 CA TYR A 476 8.284 1.307 11.434 1.00 20.06 C +ATOM 630 C TYR A 476 7.389 2.448 10.918 1.00 23.16 C +ATOM 631 O TYR A 476 7.431 2.773 9.748 1.00 24.06 O +ATOM 632 CB TYR A 476 7.467 0.034 11.639 1.00 21.76 C +ATOM 633 CG TYR A 476 8.277 -1.239 11.731 1.00 23.79 C +ATOM 634 CD1 TYR A 476 9.634 -1.255 11.411 1.00 25.99 C +ATOM 635 CD2 TYR A 476 7.680 -2.438 12.097 1.00 24.35 C +ATOM 636 CE1 TYR A 476 10.383 -2.424 11.494 1.00 26.88 C +ATOM 637 CE2 TYR A 476 8.413 -3.619 12.164 1.00 25.44 C +ATOM 638 CZ TYR A 476 9.764 -3.609 11.851 1.00 35.78 C +ATOM 639 OH TYR A 476 10.505 -4.762 11.921 1.00 36.24 O +ATOM 640 N GLY A 477 6.613 3.050 11.798 1.00 18.10 N +ATOM 641 CA GLY A 477 5.732 4.145 11.438 1.00 18.32 C +ATOM 642 C GLY A 477 4.737 4.493 12.513 1.00 23.98 C +ATOM 643 O GLY A 477 4.824 3.996 13.636 1.00 26.34 O +ATOM 644 N VAL A 478 3.766 5.316 12.165 1.00 23.39 N +ATOM 645 CA VAL A 478 2.714 5.781 13.076 1.00 25.57 C +ATOM 646 C VAL A 478 1.321 5.609 12.455 1.00 33.26 C +ATOM 647 O VAL A 478 1.186 5.468 11.242 1.00 32.81 O +ATOM 648 CB VAL A 478 2.954 7.278 13.474 1.00 30.43 C +ATOM 649 CG1 VAL A 478 4.321 7.482 14.155 1.00 29.89 C +ATOM 650 CG2 VAL A 478 2.790 8.219 12.269 1.00 30.09 C +ATOM 651 N CYS A 479 0.295 5.659 13.294 1.00 33.28 N +ATOM 652 CA CYS A 479 -1.114 5.654 12.910 1.00 34.01 C +ATOM 653 C CYS A 479 -1.651 6.809 13.729 1.00 36.09 C +ATOM 654 O CYS A 479 -1.848 6.677 14.939 1.00 34.22 O +ATOM 655 CB CYS A 479 -1.809 4.332 13.233 1.00 35.36 C +ATOM 656 SG CYS A 479 -1.185 2.918 12.290 1.00 40.23 S +ATOM 657 N SER A 480 -1.767 7.979 13.072 1.00 33.66 N +ATOM 658 CA SER A 480 -2.115 9.266 13.687 1.00 34.19 C +ATOM 659 C SER A 480 -3.432 9.924 13.234 1.00 39.32 C +ATOM 660 O SER A 480 -3.684 11.074 13.603 1.00 39.11 O +ATOM 661 CB SER A 480 -0.951 10.244 13.493 1.00 35.63 C +ATOM 662 OG SER A 480 -0.689 10.479 12.117 1.00 33.55 O +ATOM 663 N LYS A 481 -4.263 9.209 12.460 1.00 37.05 N +ATOM 664 CA LYS A 481 -5.536 9.717 11.930 1.00 37.44 C +ATOM 665 C LYS A 481 -6.684 9.727 12.976 1.00 41.65 C +ATOM 666 O LYS A 481 -7.715 10.357 12.750 1.00 40.72 O +ATOM 667 CB LYS A 481 -5.928 8.952 10.648 1.00 40.18 C +ATOM 668 CG LYS A 481 -4.852 8.952 9.567 1.00 51.77 C +ATOM 669 CD LYS A 481 -5.346 8.187 8.332 1.00 65.01 C +ATOM 670 CE LYS A 481 -4.889 8.800 7.034 1.00 83.75 C +ATOM 671 NZ LYS A 481 -3.409 8.915 6.913 1.00 95.97 N1+ +ATOM 672 N GLU A 482 -6.483 9.049 14.120 1.00 39.22 N +ATOM 673 CA GLU A 482 -7.447 8.950 15.218 1.00 39.53 C +ATOM 674 C GLU A 482 -6.746 8.463 16.468 1.00 45.80 C +ATOM 675 O GLU A 482 -5.657 7.888 16.388 1.00 46.11 O +ATOM 676 CB GLU A 482 -8.606 7.986 14.866 1.00 40.86 C +ATOM 677 CG GLU A 482 -8.178 6.567 14.524 1.00 49.85 C +ATOM 678 CD GLU A 482 -9.303 5.574 14.319 1.00 72.03 C +ATOM 679 OE1 GLU A 482 -9.957 5.199 15.319 1.00 68.51 O +ATOM 680 OE2 GLU A 482 -9.494 5.131 13.165 1.00 64.59 O1- +ATOM 681 N TYR A 483 -7.391 8.660 17.616 1.00 44.04 N +ATOM 682 CA TYR A 483 -6.882 8.219 18.903 1.00 44.64 C +ATOM 683 C TYR A 483 -7.354 6.792 19.254 1.00 49.65 C +ATOM 684 O TYR A 483 -8.457 6.416 18.862 1.00 51.15 O +ATOM 685 CB TYR A 483 -7.241 9.230 20.008 1.00 46.01 C +ATOM 686 CG TYR A 483 -6.280 10.396 20.066 1.00 49.12 C +ATOM 687 CD1 TYR A 483 -5.038 10.273 20.688 1.00 51.06 C +ATOM 688 CD2 TYR A 483 -6.605 11.623 19.491 1.00 50.13 C +ATOM 689 CE1 TYR A 483 -4.141 11.340 20.730 1.00 50.66 C +ATOM 690 CE2 TYR A 483 -5.717 12.699 19.533 1.00 50.67 C +ATOM 691 CZ TYR A 483 -4.489 12.553 20.163 1.00 55.64 C +ATOM 692 OH TYR A 483 -3.614 13.607 20.225 1.00 54.19 O +ATOM 693 N PRO A 484 -6.556 5.980 19.987 1.00 44.38 N +ATOM 694 CA PRO A 484 -5.188 6.271 20.446 1.00 43.09 C +ATOM 695 C PRO A 484 -4.237 6.353 19.248 1.00 42.71 C +ATOM 696 O PRO A 484 -4.450 5.681 18.237 1.00 40.81 O +ATOM 697 CB PRO A 484 -4.877 5.094 21.388 1.00 45.14 C +ATOM 698 CG PRO A 484 -5.723 3.964 20.886 1.00 49.48 C +ATOM 699 CD PRO A 484 -6.971 4.601 20.332 1.00 44.98 C +ATOM 700 N ILE A 485 -3.240 7.227 19.328 1.00 37.49 N +ATOM 701 CA ILE A 485 -2.257 7.319 18.256 1.00 36.56 C +ATOM 702 C ILE A 485 -1.282 6.137 18.440 1.00 36.44 C +ATOM 703 O ILE A 485 -0.949 5.799 19.570 1.00 34.80 O +ATOM 704 CB ILE A 485 -1.546 8.707 18.219 1.00 39.67 C +ATOM 705 CG1 ILE A 485 -2.523 9.809 17.753 1.00 40.09 C +ATOM 706 CG2 ILE A 485 -0.330 8.661 17.291 1.00 40.75 C +ATOM 707 CD1 ILE A 485 -1.958 11.240 17.898 1.00 50.55 C +ATOM 708 N TYR A 486 -0.891 5.483 17.340 1.00 31.65 N +ATOM 709 CA TYR A 486 0.046 4.364 17.359 1.00 29.78 C +ATOM 710 C TYR A 486 1.430 4.829 16.966 1.00 32.04 C +ATOM 711 O TYR A 486 1.570 5.601 16.032 1.00 32.65 O +ATOM 712 CB TYR A 486 -0.340 3.290 16.319 1.00 30.32 C +ATOM 713 CG TYR A 486 -1.641 2.516 16.492 1.00 31.87 C +ATOM 714 CD1 TYR A 486 -2.433 2.677 17.629 1.00 33.97 C +ATOM 715 CD2 TYR A 486 -2.043 1.574 15.547 1.00 31.95 C +ATOM 716 CE1 TYR A 486 -3.614 1.949 17.796 1.00 35.67 C +ATOM 717 CE2 TYR A 486 -3.211 0.834 15.713 1.00 33.03 C +ATOM 718 CZ TYR A 486 -4.001 1.032 16.832 1.00 43.56 C +ATOM 719 OH TYR A 486 -5.166 0.313 16.971 1.00 49.78 O +ATOM 720 N ILE A 487 2.451 4.331 17.652 1.00 28.60 N +ATOM 721 CA ILE A 487 3.864 4.448 17.285 1.00 27.57 C +ATOM 722 C ILE A 487 4.214 2.982 17.123 1.00 27.66 C +ATOM 723 O ILE A 487 4.049 2.210 18.076 1.00 26.14 O +ATOM 724 CB ILE A 487 4.818 5.133 18.291 1.00 31.12 C +ATOM 725 CG1 ILE A 487 4.300 6.493 18.689 1.00 32.15 C +ATOM 726 CG2 ILE A 487 6.254 5.248 17.689 1.00 32.16 C +ATOM 727 CD1 ILE A 487 4.841 6.940 19.981 1.00 44.65 C +ATOM 728 N VAL A 488 4.629 2.592 15.903 1.00 22.08 N +ATOM 729 CA VAL A 488 4.922 1.207 15.590 1.00 20.95 C +ATOM 730 C VAL A 488 6.391 0.992 15.411 1.00 23.16 C +ATOM 731 O VAL A 488 7.044 1.719 14.667 1.00 22.40 O +ATOM 732 CB VAL A 488 4.091 0.702 14.358 1.00 25.05 C +ATOM 733 CG1 VAL A 488 4.287 -0.788 14.116 1.00 23.03 C +ATOM 734 CG2 VAL A 488 2.591 1.030 14.506 1.00 24.80 C +ATOM 735 N THR A 489 6.918 -0.034 16.086 1.00 21.50 N +ATOM 736 CA THR A 489 8.330 -0.428 15.945 1.00 21.68 C +ATOM 737 C THR A 489 8.415 -1.922 15.715 1.00 26.97 C +ATOM 738 O THR A 489 7.407 -2.632 15.805 1.00 25.88 O +ATOM 739 CB THR A 489 9.175 -0.035 17.190 1.00 21.31 C +ATOM 740 CG2 THR A 489 9.070 1.451 17.543 1.00 18.98 C +ATOM 741 OG1 THR A 489 8.828 -0.868 18.304 1.00 22.75 O +ATOM 742 N GLU A 490 9.640 -2.409 15.514 1.00 26.13 N +ATOM 743 CA GLU A 490 9.949 -3.840 15.433 1.00 25.95 C +ATOM 744 C GLU A 490 9.603 -4.464 16.790 1.00 29.14 C +ATOM 745 O GLU A 490 9.611 -3.758 17.813 1.00 28.71 O +ATOM 746 CB GLU A 490 11.458 -4.020 15.158 1.00 26.90 C +ATOM 747 CG GLU A 490 12.364 -3.372 16.208 1.00 31.60 C +ATOM 748 CD GLU A 490 13.854 -3.592 16.035 1.00 42.20 C +ATOM 749 OE1 GLU A 490 14.633 -2.686 16.404 1.00 40.97 O +ATOM 750 OE2 GLU A 490 14.254 -4.672 15.550 1.00 29.40 O1- +ATOM 751 N TYR A 491 9.315 -5.771 16.810 1.00 25.20 N +ATOM 752 CA TYR A 491 9.056 -6.434 18.089 1.00 24.78 C +ATOM 753 C TYR A 491 10.336 -7.131 18.520 1.00 29.62 C +ATOM 754 O TYR A 491 10.870 -7.961 17.784 1.00 32.41 O +ATOM 755 CB TYR A 491 7.890 -7.425 17.997 1.00 24.77 C +ATOM 756 CG TYR A 491 7.763 -8.296 19.224 1.00 23.89 C +ATOM 757 CD1 TYR A 491 7.431 -7.746 20.464 1.00 25.74 C +ATOM 758 CD2 TYR A 491 7.997 -9.668 19.158 1.00 23.43 C +ATOM 759 CE1 TYR A 491 7.328 -8.541 21.605 1.00 26.06 C +ATOM 760 CE2 TYR A 491 7.877 -10.478 20.293 1.00 23.51 C +ATOM 761 CZ TYR A 491 7.544 -9.907 21.513 1.00 31.08 C +ATOM 762 OH TYR A 491 7.394 -10.685 22.633 1.00 33.59 O +ATOM 763 N ILE A 492 10.856 -6.758 19.682 1.00 24.52 N +ATOM 764 CA ILE A 492 12.094 -7.315 20.219 1.00 22.49 C +ATOM 765 C ILE A 492 11.684 -8.345 21.258 1.00 28.86 C +ATOM 766 O ILE A 492 11.108 -7.986 22.281 1.00 28.70 O +ATOM 767 CB ILE A 492 13.046 -6.202 20.684 1.00 24.09 C +ATOM 768 CG1 ILE A 492 13.207 -5.136 19.543 1.00 24.79 C +ATOM 769 CG2 ILE A 492 14.398 -6.777 21.056 1.00 22.82 C +ATOM 770 CD1 ILE A 492 13.965 -3.849 19.869 1.00 27.16 C +ATOM 771 N SER A 493 11.881 -9.650 20.911 1.00 26.42 N +ATOM 772 CA SER A 493 11.420 -10.841 21.645 1.00 25.34 C +ATOM 773 C SER A 493 11.746 -11.039 23.106 1.00 27.91 C +ATOM 774 O SER A 493 10.892 -11.543 23.826 1.00 26.48 O +ATOM 775 CB SER A 493 11.651 -12.129 20.862 1.00 27.57 C +ATOM 776 OG SER A 493 13.020 -12.441 20.677 1.00 38.65 O +ATOM 777 N ASN A 494 12.949 -10.686 23.555 1.00 25.16 N +ATOM 778 CA ASN A 494 13.311 -10.920 24.952 1.00 24.32 C +ATOM 779 C ASN A 494 12.981 -9.822 25.947 1.00 26.64 C +ATOM 780 O ASN A 494 13.282 -9.949 27.145 1.00 26.16 O +ATOM 781 CB ASN A 494 14.744 -11.427 25.069 1.00 28.08 C +ATOM 782 CG ASN A 494 14.845 -12.905 24.834 1.00 38.08 C +ATOM 783 ND2 ASN A 494 15.835 -13.320 24.063 1.00 35.55 N +ATOM 784 OD1 ASN A 494 14.058 -13.682 25.369 1.00 24.72 O +ATOM 785 N GLY A 495 12.304 -8.785 25.472 1.00 21.78 N +ATOM 786 CA GLY A 495 11.890 -7.686 26.325 1.00 20.16 C +ATOM 787 C GLY A 495 13.013 -6.846 26.899 1.00 22.98 C +ATOM 788 O GLY A 495 14.130 -6.801 26.384 1.00 18.73 O +ATOM 789 N CYS A 496 12.681 -6.174 27.983 1.00 24.58 N +ATOM 790 CA CYS A 496 13.509 -5.261 28.746 1.00 25.33 C +ATOM 791 C CYS A 496 14.775 -5.930 29.278 1.00 26.13 C +ATOM 792 O CYS A 496 14.701 -6.997 29.917 1.00 25.31 O +ATOM 793 CB CYS A 496 12.672 -4.669 29.873 1.00 27.64 C +ATOM 794 SG CYS A 496 13.564 -3.497 30.903 1.00 33.27 S +ATOM 795 N LEU A 497 15.938 -5.275 29.040 1.00 19.59 N +ATOM 796 CA LEU A 497 17.238 -5.746 29.502 1.00 17.77 C +ATOM 797 C LEU A 497 17.296 -5.913 31.036 1.00 23.35 C +ATOM 798 O LEU A 497 17.861 -6.903 31.519 1.00 24.75 O +ATOM 799 CB LEU A 497 18.334 -4.791 29.018 1.00 17.33 C +ATOM 800 CG LEU A 497 19.768 -5.024 29.542 1.00 19.43 C +ATOM 801 CD1 LEU A 497 20.307 -6.370 29.068 1.00 18.95 C +ATOM 802 CD2 LEU A 497 20.691 -3.855 29.176 1.00 15.87 C +ATOM 803 N LEU A 498 16.723 -4.958 31.796 1.00 19.95 N +ATOM 804 CA LEU A 498 16.731 -5.003 33.261 1.00 20.32 C +ATOM 805 C LEU A 498 16.050 -6.273 33.790 1.00 24.63 C +ATOM 806 O LEU A 498 16.669 -7.013 34.549 1.00 24.17 O +ATOM 807 CB LEU A 498 16.101 -3.735 33.856 1.00 20.21 C +ATOM 808 CG LEU A 498 16.250 -3.544 35.375 1.00 24.94 C +ATOM 809 CD1 LEU A 498 17.747 -3.569 35.817 1.00 24.39 C +ATOM 810 CD2 LEU A 498 15.519 -2.283 35.821 1.00 25.25 C +ATOM 811 N ASN A 499 14.820 -6.555 33.325 1.00 20.71 N +ATOM 812 CA ASN A 499 14.092 -7.782 33.658 1.00 21.22 C +ATOM 813 C ASN A 499 14.867 -9.029 33.221 1.00 22.73 C +ATOM 814 O ASN A 499 14.943 -9.982 33.975 1.00 22.57 O +ATOM 815 CB ASN A 499 12.703 -7.774 32.998 1.00 24.95 C +ATOM 816 CG ASN A 499 11.832 -6.622 33.435 1.00 57.79 C +ATOM 817 ND2 ASN A 499 10.720 -6.930 34.071 1.00 53.20 N +ATOM 818 OD1 ASN A 499 12.122 -5.454 33.172 1.00 60.94 O +ATOM 819 N TYR A 500 15.472 -9.003 32.023 1.00 20.00 N +ATOM 820 CA TYR A 500 16.245 -10.122 31.509 1.00 20.12 C +ATOM 821 C TYR A 500 17.439 -10.448 32.420 1.00 22.77 C +ATOM 822 O TYR A 500 17.664 -11.614 32.749 1.00 20.57 O +ATOM 823 CB TYR A 500 16.716 -9.863 30.057 1.00 21.57 C +ATOM 824 CG TYR A 500 17.034 -11.158 29.355 1.00 23.67 C +ATOM 825 CD1 TYR A 500 16.056 -11.844 28.651 1.00 26.34 C +ATOM 826 CD2 TYR A 500 18.281 -11.761 29.494 1.00 24.40 C +ATOM 827 CE1 TYR A 500 16.312 -13.089 28.087 1.00 28.24 C +ATOM 828 CE2 TYR A 500 18.543 -13.013 28.947 1.00 25.13 C +ATOM 829 CZ TYR A 500 17.553 -13.672 28.246 1.00 32.59 C +ATOM 830 OH TYR A 500 17.805 -14.877 27.655 1.00 37.83 O +ATOM 831 N LEU A 501 18.215 -9.427 32.790 1.00 20.15 N +ATOM 832 CA LEU A 501 19.363 -9.580 33.696 1.00 20.42 C +ATOM 833 C LEU A 501 18.903 -10.231 35.016 1.00 23.96 C +ATOM 834 O LEU A 501 19.459 -11.237 35.425 1.00 25.97 O +ATOM 835 CB LEU A 501 19.924 -8.188 33.995 1.00 20.29 C +ATOM 836 CG LEU A 501 21.150 -7.660 33.252 1.00 22.85 C +ATOM 837 CD1 LEU A 501 21.689 -8.573 32.186 1.00 20.75 C +ATOM 838 CD2 LEU A 501 20.973 -6.198 32.873 1.00 24.87 C +ATOM 839 N ARG A 502 17.845 -9.703 35.615 1.00 20.03 N +ATOM 840 CA ARG A 502 17.262 -10.186 36.867 1.00 21.68 C +ATOM 841 C ARG A 502 16.693 -11.615 36.814 1.00 27.99 C +ATOM 842 O ARG A 502 16.797 -12.326 37.804 1.00 28.12 O +ATOM 843 CB ARG A 502 16.208 -9.196 37.403 1.00 19.68 C +ATOM 844 CG ARG A 502 16.823 -7.886 37.857 1.00 23.56 C +ATOM 845 CD ARG A 502 15.788 -6.828 38.103 1.00 28.68 C +ATOM 846 NE ARG A 502 16.416 -5.608 38.601 1.00 34.28 N +ATOM 847 CZ ARG A 502 15.750 -4.532 39.013 1.00 50.56 C +ATOM 848 NH1 ARG A 502 14.419 -4.510 38.975 1.00 29.14 N1+ +ATOM 849 NH2 ARG A 502 16.411 -3.470 39.476 1.00 34.03 N +ATOM 850 N SER A 503 16.092 -12.019 35.679 1.00 24.65 N +ATOM 851 CA SER A 503 15.484 -13.332 35.513 1.00 23.64 C +ATOM 852 C SER A 503 16.446 -14.379 35.054 1.00 28.12 C +ATOM 853 O SER A 503 16.385 -15.500 35.551 1.00 31.89 O +ATOM 854 CB SER A 503 14.324 -13.261 34.523 1.00 25.36 C +ATOM 855 OG SER A 503 13.241 -12.528 35.069 1.00 36.03 O +ATOM 856 N HIS A 504 17.302 -14.055 34.087 1.00 20.90 N +ATOM 857 CA HIS A 504 18.167 -15.038 33.464 1.00 20.94 C +ATOM 858 C HIS A 504 19.639 -14.768 33.507 1.00 26.26 C +ATOM 859 O HIS A 504 20.395 -15.613 33.037 1.00 26.71 O +ATOM 860 CB HIS A 504 17.741 -15.220 31.979 1.00 21.90 C +ATOM 861 CG HIS A 504 16.272 -15.403 31.788 1.00 24.86 C +ATOM 862 CD2 HIS A 504 15.362 -14.556 31.251 1.00 26.84 C +ATOM 863 ND1 HIS A 504 15.627 -16.543 32.223 1.00 26.38 N +ATOM 864 CE1 HIS A 504 14.344 -16.341 31.965 1.00 26.51 C +ATOM 865 NE2 HIS A 504 14.139 -15.164 31.362 1.00 26.63 N +ATOM 866 N GLY A 505 20.044 -13.608 34.026 1.00 23.58 N +ATOM 867 CA GLY A 505 21.445 -13.182 34.067 1.00 22.72 C +ATOM 868 C GLY A 505 22.451 -14.180 34.596 1.00 23.68 C +ATOM 869 O GLY A 505 23.524 -14.366 34.007 1.00 22.10 O +ATOM 870 N LYS A 506 22.087 -14.827 35.714 1.00 21.57 N +ATOM 871 CA LYS A 506 22.918 -15.829 36.414 1.00 22.13 C +ATOM 872 C LYS A 506 23.499 -16.934 35.481 1.00 23.08 C +ATOM 873 O LYS A 506 24.658 -17.317 35.631 1.00 19.87 O +ATOM 874 CB LYS A 506 22.141 -16.395 37.615 1.00 24.61 C +ATOM 875 CG LYS A 506 22.997 -17.156 38.589 1.00 41.76 C +ATOM 876 CD LYS A 506 22.303 -17.330 39.930 1.00 47.09 C +ATOM 877 CE LYS A 506 23.214 -16.895 41.059 1.00 53.32 C +ATOM 878 NZ LYS A 506 23.525 -15.424 41.045 1.00 51.49 N1+ +ATOM 879 N GLY A 507 22.721 -17.312 34.460 1.00 20.73 N +ATOM 880 CA GLY A 507 23.085 -18.336 33.493 1.00 19.71 C +ATOM 881 C GLY A 507 24.014 -17.866 32.402 1.00 25.64 C +ATOM 882 O GLY A 507 24.650 -18.691 31.734 1.00 25.53 O +ATOM 883 N LEU A 508 24.124 -16.540 32.218 1.00 23.31 N +ATOM 884 CA LEU A 508 24.949 -16.004 31.138 1.00 23.08 C +ATOM 885 C LEU A 508 26.435 -16.093 31.379 1.00 25.86 C +ATOM 886 O LEU A 508 26.884 -16.025 32.522 1.00 26.05 O +ATOM 887 CB LEU A 508 24.557 -14.547 30.833 1.00 23.25 C +ATOM 888 CG LEU A 508 23.117 -14.310 30.384 1.00 28.21 C +ATOM 889 CD1 LEU A 508 22.806 -12.820 30.295 1.00 28.05 C +ATOM 890 CD2 LEU A 508 22.829 -14.991 29.093 1.00 30.60 C +ATOM 891 N GLU A 509 27.201 -16.194 30.291 1.00 22.86 N +ATOM 892 CA GLU A 509 28.666 -16.135 30.302 1.00 23.54 C +ATOM 893 C GLU A 509 29.096 -14.644 30.420 1.00 28.00 C +ATOM 894 O GLU A 509 28.424 -13.774 29.832 1.00 25.82 O +ATOM 895 CB GLU A 509 29.249 -16.735 29.007 1.00 24.74 C +ATOM 896 CG GLU A 509 28.804 -18.166 28.703 1.00 36.84 C +ATOM 897 CD GLU A 509 28.868 -19.196 29.826 1.00 54.97 C +ATOM 898 OE1 GLU A 509 29.892 -19.223 30.552 1.00 43.14 O +ATOM 899 OE2 GLU A 509 27.904 -19.993 29.959 1.00 33.12 O1- +ATOM 900 N PRO A 510 30.232 -14.328 31.100 1.00 25.90 N +ATOM 901 CA PRO A 510 30.663 -12.923 31.209 1.00 25.24 C +ATOM 902 C PRO A 510 30.955 -12.259 29.864 1.00 28.35 C +ATOM 903 O PRO A 510 30.884 -11.034 29.761 1.00 28.80 O +ATOM 904 CB PRO A 510 31.911 -13.002 32.101 1.00 27.43 C +ATOM 905 CG PRO A 510 31.761 -14.249 32.852 1.00 32.55 C +ATOM 906 CD PRO A 510 31.161 -15.202 31.836 1.00 28.53 C +ATOM 907 N SER A 511 31.283 -13.061 28.842 1.00 23.60 N +ATOM 908 CA SER A 511 31.551 -12.601 27.482 1.00 22.13 C +ATOM 909 C SER A 511 30.227 -12.142 26.833 1.00 24.47 C +ATOM 910 O SER A 511 30.247 -11.238 26.000 1.00 24.38 O +ATOM 911 CB SER A 511 32.209 -13.706 26.659 1.00 23.88 C +ATOM 912 OG SER A 511 31.315 -14.793 26.480 1.00 28.93 O +ATOM 913 N GLN A 512 29.091 -12.774 27.204 1.00 19.38 N +ATOM 914 CA GLN A 512 27.764 -12.390 26.708 1.00 18.77 C +ATOM 915 C GLN A 512 27.344 -11.038 27.330 1.00 23.49 C +ATOM 916 O GLN A 512 26.778 -10.210 26.621 1.00 25.94 O +ATOM 917 CB GLN A 512 26.712 -13.466 27.009 1.00 19.61 C +ATOM 918 CG GLN A 512 27.029 -14.803 26.370 1.00 35.30 C +ATOM 919 CD GLN A 512 26.012 -15.862 26.734 1.00 39.98 C +ATOM 920 NE2 GLN A 512 25.240 -16.267 25.775 1.00 30.96 N +ATOM 921 OE1 GLN A 512 25.914 -16.332 27.875 1.00 35.22 O +ATOM 922 N LEU A 513 27.665 -10.807 28.630 1.00 19.09 N +ATOM 923 CA LEU A 513 27.420 -9.545 29.351 1.00 17.84 C +ATOM 924 C LEU A 513 28.226 -8.422 28.711 1.00 21.79 C +ATOM 925 O LEU A 513 27.704 -7.322 28.501 1.00 21.14 O +ATOM 926 CB LEU A 513 27.790 -9.663 30.847 1.00 16.83 C +ATOM 927 CG LEU A 513 27.044 -10.710 31.686 1.00 19.05 C +ATOM 928 CD1 LEU A 513 27.611 -10.747 33.096 1.00 18.70 C +ATOM 929 CD2 LEU A 513 25.510 -10.469 31.694 1.00 14.15 C +ATOM 930 N LEU A 514 29.485 -8.714 28.347 1.00 18.75 N +ATOM 931 CA LEU A 514 30.344 -7.746 27.669 1.00 19.06 C +ATOM 932 C LEU A 514 29.788 -7.395 26.281 1.00 24.12 C +ATOM 933 O LEU A 514 29.855 -6.241 25.851 1.00 24.75 O +ATOM 934 CB LEU A 514 31.794 -8.252 27.561 1.00 18.95 C +ATOM 935 CG LEU A 514 32.741 -7.257 26.860 1.00 22.96 C +ATOM 936 CD1 LEU A 514 32.906 -5.951 27.663 1.00 20.47 C +ATOM 937 CD2 LEU A 514 34.013 -7.892 26.517 1.00 23.92 C +ATOM 938 N GLU A 515 29.258 -8.402 25.589 1.00 22.38 N +ATOM 939 CA GLU A 515 28.615 -8.274 24.276 1.00 22.24 C +ATOM 940 C GLU A 515 27.389 -7.357 24.377 1.00 24.85 C +ATOM 941 O GLU A 515 27.189 -6.519 23.481 1.00 24.34 O +ATOM 942 CB GLU A 515 28.241 -9.664 23.735 1.00 23.35 C +ATOM 943 CG GLU A 515 27.946 -9.707 22.250 1.00 32.60 C +ATOM 944 CD GLU A 515 28.992 -9.193 21.284 1.00 47.64 C +ATOM 945 OE1 GLU A 515 30.200 -9.276 21.597 1.00 26.23 O +ATOM 946 OE2 GLU A 515 28.594 -8.726 20.192 1.00 53.52 O1- +ATOM 947 N MET A 516 26.608 -7.459 25.497 1.00 18.17 N +ATOM 948 CA MET A 516 25.460 -6.559 25.727 1.00 18.52 C +ATOM 949 C MET A 516 25.919 -5.087 25.808 1.00 26.93 C +ATOM 950 O MET A 516 25.298 -4.214 25.196 1.00 29.82 O +ATOM 951 CB MET A 516 24.684 -6.954 26.984 1.00 20.44 C +ATOM 952 CG MET A 516 23.954 -8.252 26.815 1.00 24.79 C +ATOM 953 SD MET A 516 23.103 -8.781 28.304 1.00 30.21 S +ATOM 954 CE MET A 516 22.159 -10.186 27.676 1.00 25.65 C +ATOM 955 N CYS A 517 27.047 -4.837 26.494 1.00 21.82 N +ATOM 956 CA CYS A 517 27.666 -3.519 26.650 1.00 22.14 C +ATOM 957 C CYS A 517 28.164 -2.969 25.330 1.00 24.39 C +ATOM 958 O CYS A 517 28.034 -1.770 25.085 1.00 24.88 O +ATOM 959 CB CYS A 517 28.774 -3.558 27.708 1.00 22.47 C +ATOM 960 SG CYS A 517 28.184 -3.995 29.363 1.00 26.92 S +ATOM 961 N TYR A 518 28.726 -3.842 24.493 1.00 19.92 N +ATOM 962 CA TYR A 518 29.221 -3.512 23.166 1.00 19.36 C +ATOM 963 C TYR A 518 28.063 -3.066 22.259 1.00 21.93 C +ATOM 964 O TYR A 518 28.201 -2.093 21.528 1.00 22.58 O +ATOM 965 CB TYR A 518 29.951 -4.722 22.548 1.00 21.45 C +ATOM 966 CG TYR A 518 30.543 -4.401 21.197 1.00 25.39 C +ATOM 967 CD1 TYR A 518 31.694 -3.625 21.084 1.00 27.00 C +ATOM 968 CD2 TYR A 518 29.923 -4.828 20.022 1.00 27.63 C +ATOM 969 CE1 TYR A 518 32.232 -3.306 19.842 1.00 27.90 C +ATOM 970 CE2 TYR A 518 30.440 -4.487 18.768 1.00 28.87 C +ATOM 971 CZ TYR A 518 31.599 -3.730 18.687 1.00 37.17 C +ATOM 972 OH TYR A 518 32.150 -3.403 17.473 1.00 44.85 O +ATOM 973 N ASP A 519 26.924 -3.774 22.309 1.00 17.13 N +ATOM 974 CA ASP A 519 25.746 -3.444 21.514 1.00 15.55 C +ATOM 975 C ASP A 519 25.263 -2.045 21.830 1.00 19.02 C +ATOM 976 O ASP A 519 25.091 -1.232 20.922 1.00 19.10 O +ATOM 977 CB ASP A 519 24.640 -4.459 21.773 1.00 16.81 C +ATOM 978 CG ASP A 519 24.917 -5.822 21.158 1.00 24.40 C +ATOM 979 OD1 ASP A 519 25.738 -5.898 20.217 1.00 22.76 O +ATOM 980 OD2 ASP A 519 24.299 -6.810 21.607 1.00 29.80 O1- +ATOM 981 N VAL A 520 25.136 -1.736 23.132 1.00 15.42 N +ATOM 982 CA VAL A 520 24.722 -0.417 23.603 1.00 13.64 C +ATOM 983 C VAL A 520 25.707 0.633 23.114 1.00 18.22 C +ATOM 984 O VAL A 520 25.284 1.583 22.448 1.00 15.19 O +ATOM 985 CB VAL A 520 24.507 -0.407 25.116 1.00 16.06 C +ATOM 986 CG1 VAL A 520 24.257 1.001 25.628 1.00 15.05 C +ATOM 987 CG2 VAL A 520 23.352 -1.336 25.479 1.00 15.81 C +ATOM 988 N CYS A 521 27.024 0.392 23.334 1.00 16.04 N +ATOM 989 CA CYS A 521 28.096 1.295 22.929 1.00 17.41 C +ATOM 990 C CYS A 521 28.063 1.560 21.408 1.00 20.77 C +ATOM 991 O CYS A 521 28.344 2.672 20.978 1.00 22.19 O +ATOM 992 CB CYS A 521 29.446 0.734 23.377 1.00 19.07 C +ATOM 993 SG CYS A 521 30.809 1.931 23.340 1.00 23.49 S +ATOM 994 N GLU A 522 27.730 0.547 20.605 1.00 17.09 N +ATOM 995 CA GLU A 522 27.659 0.703 19.162 1.00 18.71 C +ATOM 996 C GLU A 522 26.519 1.657 18.736 1.00 22.28 C +ATOM 997 O GLU A 522 26.764 2.580 17.965 1.00 20.84 O +ATOM 998 CB GLU A 522 27.572 -0.651 18.466 1.00 20.91 C +ATOM 999 CG GLU A 522 28.219 -0.618 17.095 1.00 37.57 C +ATOM 1000 CD GLU A 522 28.366 -1.986 16.469 1.00 72.35 C +ATOM 1001 OE1 GLU A 522 27.351 -2.717 16.425 1.00 83.09 O +ATOM 1002 OE2 GLU A 522 29.487 -2.337 16.027 1.00 61.33 O1- +ATOM 1003 N GLY A 523 25.326 1.462 19.321 1.00 19.17 N +ATOM 1004 CA GLY A 523 24.160 2.310 19.106 1.00 19.03 C +ATOM 1005 C GLY A 523 24.423 3.733 19.558 1.00 21.92 C +ATOM 1006 O GLY A 523 24.022 4.676 18.883 1.00 21.05 O +ATOM 1007 N MET A 524 25.177 3.886 20.662 1.00 17.50 N +ATOM 1008 CA MET A 524 25.538 5.153 21.270 1.00 16.63 C +ATOM 1009 C MET A 524 26.590 5.932 20.477 1.00 22.47 C +ATOM 1010 O MET A 524 26.501 7.165 20.376 1.00 21.79 O +ATOM 1011 CB MET A 524 25.944 4.965 22.734 1.00 17.63 C +ATOM 1012 CG MET A 524 24.806 4.569 23.635 1.00 18.81 C +ATOM 1013 SD MET A 524 23.301 5.582 23.555 1.00 21.72 S +ATOM 1014 CE MET A 524 23.969 7.134 23.861 1.00 17.13 C +ATOM 1015 N ALA A 525 27.558 5.217 19.891 1.00 18.27 N +ATOM 1016 CA ALA A 525 28.581 5.813 19.017 1.00 17.50 C +ATOM 1017 C ALA A 525 27.868 6.390 17.766 1.00 22.55 C +ATOM 1018 O ALA A 525 28.319 7.398 17.214 1.00 23.21 O +ATOM 1019 CB ALA A 525 29.616 4.754 18.605 1.00 17.03 C +ATOM 1020 N PHE A 526 26.740 5.751 17.336 1.00 18.59 N +ATOM 1021 CA PHE A 526 25.948 6.230 16.201 1.00 18.17 C +ATOM 1022 C PHE A 526 25.277 7.555 16.534 1.00 20.77 C +ATOM 1023 O PHE A 526 25.355 8.485 15.736 1.00 21.56 O +ATOM 1024 CB PHE A 526 24.924 5.200 15.694 1.00 19.12 C +ATOM 1025 CG PHE A 526 23.990 5.760 14.632 1.00 19.16 C +ATOM 1026 CD1 PHE A 526 24.410 5.904 13.303 1.00 19.48 C +ATOM 1027 CD2 PHE A 526 22.705 6.167 14.964 1.00 20.31 C +ATOM 1028 CE1 PHE A 526 23.530 6.402 12.317 1.00 20.08 C +ATOM 1029 CE2 PHE A 526 21.839 6.682 13.984 1.00 22.26 C +ATOM 1030 CZ PHE A 526 22.250 6.775 12.666 1.00 19.28 C +ATOM 1031 N LEU A 527 24.622 7.636 17.700 1.00 17.25 N +ATOM 1032 CA LEU A 527 23.973 8.858 18.183 1.00 17.74 C +ATOM 1033 C LEU A 527 25.010 9.946 18.347 1.00 20.26 C +ATOM 1034 O LEU A 527 24.775 11.071 17.933 1.00 23.53 O +ATOM 1035 CB LEU A 527 23.253 8.638 19.525 1.00 18.42 C +ATOM 1036 CG LEU A 527 21.979 7.812 19.539 1.00 23.29 C +ATOM 1037 CD1 LEU A 527 21.381 7.848 20.931 1.00 26.34 C +ATOM 1038 CD2 LEU A 527 20.944 8.372 18.590 1.00 23.33 C +ATOM 1039 N GLU A 528 26.166 9.610 18.905 1.00 14.82 N +ATOM 1040 CA GLU A 528 27.270 10.550 19.106 1.00 14.68 C +ATOM 1041 C GLU A 528 27.770 11.098 17.756 1.00 21.14 C +ATOM 1042 O GLU A 528 28.041 12.293 17.669 1.00 23.04 O +ATOM 1043 CB GLU A 528 28.395 9.881 19.912 1.00 14.91 C +ATOM 1044 CG GLU A 528 29.695 10.658 19.990 1.00 20.64 C +ATOM 1045 CD GLU A 528 30.758 9.899 20.752 1.00 33.44 C +ATOM 1046 OE1 GLU A 528 30.741 10.012 21.996 1.00 30.91 O +ATOM 1047 OE2 GLU A 528 31.559 9.154 20.136 1.00 23.56 O1- +ATOM 1048 N SER A 529 27.817 10.252 16.708 1.00 17.19 N +ATOM 1049 CA SER A 529 28.235 10.673 15.361 1.00 18.05 C +ATOM 1050 C SER A 529 27.286 11.735 14.752 1.00 21.82 C +ATOM 1051 O SER A 529 27.705 12.485 13.874 1.00 22.55 O +ATOM 1052 CB SER A 529 28.368 9.469 14.429 1.00 21.07 C +ATOM 1053 OG SER A 529 27.107 8.933 14.058 1.00 21.92 O +ATOM 1054 N HIS A 530 26.031 11.806 15.237 1.00 16.52 N +ATOM 1055 CA HIS A 530 25.060 12.797 14.785 1.00 16.28 C +ATOM 1056 C HIS A 530 24.913 13.938 15.793 1.00 20.03 C +ATOM 1057 O HIS A 530 24.017 14.770 15.635 1.00 19.09 O +ATOM 1058 CB HIS A 530 23.708 12.129 14.529 1.00 17.81 C +ATOM 1059 CG HIS A 530 23.675 11.303 13.292 1.00 21.68 C +ATOM 1060 CD2 HIS A 530 23.846 9.966 13.134 1.00 23.71 C +ATOM 1061 ND1 HIS A 530 23.426 11.884 12.070 1.00 22.86 N +ATOM 1062 CE1 HIS A 530 23.421 10.893 11.209 1.00 22.76 C +ATOM 1063 NE2 HIS A 530 23.686 9.717 11.801 1.00 23.40 N +ATOM 1064 N GLN A 531 25.793 13.975 16.841 1.00 17.82 N +ATOM 1065 CA GLN A 531 25.803 14.993 17.901 1.00 17.23 C +ATOM 1066 C GLN A 531 24.519 14.972 18.753 1.00 19.81 C +ATOM 1067 O GLN A 531 23.985 16.010 19.175 1.00 20.14 O +ATOM 1068 CB GLN A 531 26.161 16.397 17.352 1.00 18.37 C +ATOM 1069 CG GLN A 531 27.628 16.512 16.914 1.00 24.33 C +ATOM 1070 CD GLN A 531 27.927 17.836 16.278 1.00 45.19 C +ATOM 1071 NE2 GLN A 531 27.227 18.170 15.197 1.00 36.67 N +ATOM 1072 OE1 GLN A 531 28.759 18.590 16.775 1.00 43.71 O +ATOM 1073 N PHE A 532 24.012 13.760 18.989 1.00 15.60 N +ATOM 1074 CA PHE A 532 22.868 13.532 19.869 1.00 15.45 C +ATOM 1075 C PHE A 532 23.382 12.809 21.078 1.00 18.48 C +ATOM 1076 O PHE A 532 24.328 12.017 20.970 1.00 16.54 O +ATOM 1077 CB PHE A 532 21.785 12.645 19.211 1.00 16.89 C +ATOM 1078 CG PHE A 532 20.848 13.406 18.302 1.00 17.49 C +ATOM 1079 CD1 PHE A 532 19.757 14.100 18.821 1.00 17.47 C +ATOM 1080 CD2 PHE A 532 21.044 13.416 16.927 1.00 19.60 C +ATOM 1081 CE1 PHE A 532 18.902 14.836 17.980 1.00 18.71 C +ATOM 1082 CE2 PHE A 532 20.186 14.151 16.081 1.00 21.90 C +ATOM 1083 CZ PHE A 532 19.123 14.859 16.609 1.00 18.25 C +ATOM 1084 N ILE A 533 22.748 13.065 22.223 1.00 16.27 N +ATOM 1085 CA ILE A 533 22.997 12.339 23.459 1.00 15.55 C +ATOM 1086 C ILE A 533 21.674 11.642 23.803 1.00 18.60 C +ATOM 1087 O ILE A 533 20.594 12.068 23.354 1.00 15.13 O +ATOM 1088 CB ILE A 533 23.509 13.232 24.651 1.00 18.78 C +ATOM 1089 CG1 ILE A 533 22.467 14.318 25.076 1.00 20.22 C +ATOM 1090 CG2 ILE A 533 24.906 13.809 24.397 1.00 18.35 C +ATOM 1091 CD1 ILE A 533 22.507 14.775 26.519 1.00 22.71 C +ATOM 1092 N HIS A 534 21.766 10.563 24.603 1.00 15.65 N +ATOM 1093 CA HIS A 534 20.607 9.895 25.168 1.00 13.72 C +ATOM 1094 C HIS A 534 20.528 10.455 26.590 1.00 18.41 C +ATOM 1095 O HIS A 534 21.523 10.416 27.316 1.00 16.04 O +ATOM 1096 CB HIS A 534 20.796 8.377 25.168 1.00 13.28 C +ATOM 1097 CG HIS A 534 19.532 7.608 25.400 1.00 16.34 C +ATOM 1098 CD2 HIS A 534 18.921 6.704 24.606 1.00 18.25 C +ATOM 1099 ND1 HIS A 534 18.820 7.709 26.603 1.00 17.58 N +ATOM 1100 CE1 HIS A 534 17.821 6.851 26.501 1.00 16.97 C +ATOM 1101 NE2 HIS A 534 17.830 6.225 25.322 1.00 17.94 N +ATOM 1102 N ARG A 535 19.376 11.042 26.964 1.00 17.35 N +ATOM 1103 CA ARG A 535 19.219 11.660 28.299 1.00 18.10 C +ATOM 1104 C ARG A 535 18.928 10.676 29.425 1.00 21.58 C +ATOM 1105 O ARG A 535 18.884 11.096 30.575 1.00 21.69 O +ATOM 1106 CB ARG A 535 18.153 12.782 28.284 1.00 19.76 C +ATOM 1107 CG ARG A 535 18.562 14.001 27.461 1.00 23.17 C +ATOM 1108 CD ARG A 535 17.434 15.020 27.383 1.00 20.89 C +ATOM 1109 NE ARG A 535 16.256 14.511 26.682 1.00 16.59 N +ATOM 1110 CZ ARG A 535 15.018 14.986 26.841 1.00 29.95 C +ATOM 1111 NH1 ARG A 535 14.780 15.968 27.699 1.00 22.11 N1+ +ATOM 1112 NH2 ARG A 535 14.008 14.469 26.155 1.00 9.94 N +ATOM 1113 N ASP A 536 18.686 9.385 29.112 1.00 17.41 N +ATOM 1114 CA ASP A 536 18.384 8.369 30.118 1.00 14.41 C +ATOM 1115 C ASP A 536 18.928 6.982 29.757 1.00 16.53 C +ATOM 1116 O ASP A 536 18.180 5.991 29.749 1.00 13.93 O +ATOM 1117 CB ASP A 536 16.889 8.330 30.453 1.00 15.51 C +ATOM 1118 CG ASP A 536 16.601 7.528 31.720 1.00 21.93 C +ATOM 1119 OD1 ASP A 536 17.437 7.565 32.654 1.00 21.45 O +ATOM 1120 OD2 ASP A 536 15.589 6.822 31.748 1.00 24.71 O1- +ATOM 1121 N LEU A 537 20.238 6.914 29.445 1.00 14.40 N +ATOM 1122 CA LEU A 537 20.866 5.654 29.057 1.00 15.54 C +ATOM 1123 C LEU A 537 20.953 4.674 30.257 1.00 22.13 C +ATOM 1124 O LEU A 537 21.818 4.799 31.115 1.00 22.45 O +ATOM 1125 CB LEU A 537 22.231 5.893 28.373 1.00 15.33 C +ATOM 1126 CG LEU A 537 22.920 4.649 27.784 1.00 19.16 C +ATOM 1127 CD1 LEU A 537 22.004 3.926 26.794 1.00 19.30 C +ATOM 1128 CD2 LEU A 537 24.272 5.022 27.152 1.00 18.08 C +ATOM 1129 N ALA A 538 20.005 3.745 30.328 1.00 19.48 N +ATOM 1130 CA ALA A 538 19.880 2.788 31.424 1.00 18.94 C +ATOM 1131 C ALA A 538 19.311 1.493 30.905 1.00 21.82 C +ATOM 1132 O ALA A 538 18.627 1.506 29.876 1.00 21.51 O +ATOM 1133 CB ALA A 538 18.953 3.358 32.494 1.00 19.24 C +ATOM 1134 N ALA A 539 19.530 0.389 31.643 1.00 17.39 N +ATOM 1135 CA ALA A 539 19.004 -0.948 31.284 1.00 16.72 C +ATOM 1136 C ALA A 539 17.488 -0.912 30.999 1.00 18.61 C +ATOM 1137 O ALA A 539 17.059 -1.513 30.038 1.00 18.15 O +ATOM 1138 CB ALA A 539 19.321 -1.968 32.371 1.00 16.56 C +ATOM 1139 N ARG A 540 16.718 -0.121 31.760 1.00 15.42 N +ATOM 1140 CA ARG A 540 15.265 0.074 31.599 1.00 14.79 C +ATOM 1141 C ARG A 540 14.870 0.556 30.178 1.00 20.75 C +ATOM 1142 O ARG A 540 13.719 0.405 29.798 1.00 20.23 O +ATOM 1143 CB ARG A 540 14.711 1.069 32.665 1.00 9.28 C +ATOM 1144 CG ARG A 540 15.349 2.443 32.654 1.00 10.71 C +ATOM 1145 CD ARG A 540 14.712 3.485 33.582 1.00 16.55 C +ATOM 1146 NE ARG A 540 15.630 4.621 33.749 1.00 19.23 N +ATOM 1147 CZ ARG A 540 16.620 4.655 34.633 1.00 32.33 C +ATOM 1148 NH1 ARG A 540 16.771 3.666 35.508 1.00 24.91 N1+ +ATOM 1149 NH2 ARG A 540 17.481 5.665 34.637 1.00 13.39 N +ATOM 1150 N ASN A 541 15.809 1.180 29.431 1.00 17.09 N +ATOM 1151 CA ASN A 541 15.544 1.719 28.099 1.00 15.72 C +ATOM 1152 C ASN A 541 16.155 0.876 26.991 1.00 20.59 C +ATOM 1153 O ASN A 541 16.188 1.305 25.847 1.00 21.71 O +ATOM 1154 CB ASN A 541 16.006 3.187 28.027 1.00 10.03 C +ATOM 1155 CG ASN A 541 15.178 4.082 28.912 1.00 17.63 C +ATOM 1156 ND2 ASN A 541 15.803 5.019 29.587 1.00 13.84 N +ATOM 1157 OD1 ASN A 541 13.990 3.882 29.073 1.00 18.84 O +ATOM 1158 N CYS A 542 16.615 -0.332 27.334 1.00 17.16 N +ATOM 1159 CA CYS A 542 17.229 -1.294 26.438 1.00 17.33 C +ATOM 1160 C CYS A 542 16.361 -2.519 26.282 1.00 21.73 C +ATOM 1161 O CYS A 542 15.676 -2.929 27.228 1.00 22.52 O +ATOM 1162 CB CYS A 542 18.617 -1.668 26.942 1.00 18.10 C +ATOM 1163 SG CYS A 542 19.791 -0.289 26.959 1.00 21.66 S +ATOM 1164 N LEU A 543 16.391 -3.114 25.094 1.00 18.43 N +ATOM 1165 CA LEU A 543 15.595 -4.305 24.772 1.00 18.07 C +ATOM 1166 C LEU A 543 16.519 -5.392 24.252 1.00 20.26 C +ATOM 1167 O LEU A 543 17.550 -5.087 23.640 1.00 18.00 O +ATOM 1168 CB LEU A 543 14.480 -3.976 23.760 1.00 18.30 C +ATOM 1169 CG LEU A 543 13.301 -3.129 24.291 1.00 24.01 C +ATOM 1170 CD1 LEU A 543 12.704 -2.312 23.194 1.00 24.07 C +ATOM 1171 CD2 LEU A 543 12.176 -4.008 24.861 1.00 27.71 C +ATOM 1172 N VAL A 544 16.188 -6.659 24.569 1.00 17.59 N +ATOM 1173 CA VAL A 544 16.999 -7.827 24.226 1.00 16.39 C +ATOM 1174 C VAL A 544 16.320 -8.648 23.141 1.00 24.37 C +ATOM 1175 O VAL A 544 15.144 -9.008 23.287 1.00 25.35 O +ATOM 1176 CB VAL A 544 17.295 -8.681 25.493 1.00 18.12 C +ATOM 1177 CG1 VAL A 544 18.232 -9.845 25.189 1.00 16.87 C +ATOM 1178 CG2 VAL A 544 17.869 -7.835 26.601 1.00 17.81 C +ATOM 1179 N ASP A 545 17.036 -8.937 22.046 1.00 22.26 N +ATOM 1180 CA ASP A 545 16.450 -9.777 21.001 1.00 23.79 C +ATOM 1181 C ASP A 545 16.631 -11.295 21.299 1.00 32.47 C +ATOM 1182 O ASP A 545 17.144 -11.659 22.369 1.00 32.49 O +ATOM 1183 CB ASP A 545 16.876 -9.338 19.582 1.00 25.00 C +ATOM 1184 CG ASP A 545 18.279 -9.700 19.150 1.00 39.53 C +ATOM 1185 OD1 ASP A 545 18.912 -10.560 19.814 1.00 41.96 O +ATOM 1186 OD2 ASP A 545 18.728 -9.171 18.115 1.00 44.87 O1- +ATOM 1187 N ARG A 546 16.188 -12.165 20.360 1.00 31.62 N +ATOM 1188 CA ARG A 546 16.270 -13.637 20.441 1.00 31.47 C +ATOM 1189 C ARG A 546 17.720 -14.135 20.683 1.00 34.80 C +ATOM 1190 O ARG A 546 17.920 -15.088 21.428 1.00 35.45 O +ATOM 1191 CB ARG A 546 15.673 -14.284 19.172 1.00 31.33 C +ATOM 1192 CG ARG A 546 16.607 -14.281 17.948 1.00 47.21 C +ATOM 1193 CD ARG A 546 15.946 -14.685 16.654 1.00 67.36 C +ATOM 1194 NE ARG A 546 15.516 -16.085 16.640 1.00 81.83 N +ATOM 1195 CZ ARG A 546 14.872 -16.650 15.620 1.00 99.11 C +ATOM 1196 NH1 ARG A 546 14.594 -15.946 14.527 1.00 82.24 N1+ +ATOM 1197 NH2 ARG A 546 14.497 -17.922 15.686 1.00 91.18 N +ATOM 1198 N ASP A 547 18.710 -13.466 20.069 1.00 30.42 N +ATOM 1199 CA ASP A 547 20.140 -13.806 20.119 1.00 30.42 C +ATOM 1200 C ASP A 547 20.913 -13.128 21.264 1.00 34.35 C +ATOM 1201 O ASP A 547 22.142 -13.239 21.338 1.00 31.74 O +ATOM 1202 CB ASP A 547 20.793 -13.460 18.768 1.00 31.96 C +ATOM 1203 CG ASP A 547 20.143 -14.147 17.587 1.00 48.00 C +ATOM 1204 OD1 ASP A 547 19.885 -15.369 17.680 1.00 49.59 O +ATOM 1205 OD2 ASP A 547 19.878 -13.460 16.569 1.00 58.00 O1- +ATOM 1206 N LEU A 548 20.183 -12.439 22.168 1.00 32.99 N +ATOM 1207 CA LEU A 548 20.714 -11.686 23.311 1.00 33.47 C +ATOM 1208 C LEU A 548 21.401 -10.387 22.883 1.00 36.29 C +ATOM 1209 O LEU A 548 22.153 -9.790 23.658 1.00 35.48 O +ATOM 1210 CB LEU A 548 21.587 -12.526 24.282 1.00 33.54 C +ATOM 1211 CG LEU A 548 21.042 -13.877 24.709 1.00 37.81 C +ATOM 1212 CD1 LEU A 548 22.040 -14.616 25.541 1.00 37.80 C +ATOM 1213 CD2 LEU A 548 19.701 -13.741 25.398 1.00 38.98 C +ATOM 1214 N CYS A 549 21.109 -9.935 21.661 1.00 32.01 N +ATOM 1215 CA CYS A 549 21.608 -8.666 21.187 1.00 32.75 C +ATOM 1216 C CYS A 549 20.802 -7.534 21.764 1.00 27.86 C +ATOM 1217 O CYS A 549 19.590 -7.656 21.948 1.00 24.70 O +ATOM 1218 CB CYS A 549 21.688 -8.620 19.674 1.00 35.84 C +ATOM 1219 SG CYS A 549 23.009 -9.665 19.023 1.00 42.06 S +ATOM 1220 N VAL A 550 21.501 -6.465 22.158 1.00 20.34 N +ATOM 1221 CA VAL A 550 20.824 -5.352 22.800 1.00 18.63 C +ATOM 1222 C VAL A 550 20.551 -4.206 21.840 1.00 20.73 C +ATOM 1223 O VAL A 550 21.378 -3.870 20.991 1.00 19.30 O +ATOM 1224 CB VAL A 550 21.503 -4.945 24.150 1.00 19.87 C +ATOM 1225 CG1 VAL A 550 20.796 -3.774 24.812 1.00 18.72 C +ATOM 1226 CG2 VAL A 550 21.544 -6.128 25.103 1.00 19.15 C +ATOM 1227 N LYS A 551 19.363 -3.632 21.981 1.00 17.53 N +ATOM 1228 CA LYS A 551 18.935 -2.466 21.221 1.00 17.53 C +ATOM 1229 C LYS A 551 18.508 -1.374 22.199 1.00 19.26 C +ATOM 1230 O LYS A 551 17.828 -1.658 23.191 1.00 17.98 O +ATOM 1231 CB LYS A 551 17.812 -2.849 20.236 1.00 19.96 C +ATOM 1232 CG LYS A 551 18.380 -3.610 19.040 1.00 28.23 C +ATOM 1233 CD LYS A 551 17.307 -4.120 18.124 1.00 37.86 C +ATOM 1234 CE LYS A 551 17.871 -4.853 16.932 1.00 42.02 C +ATOM 1235 NZ LYS A 551 17.726 -4.056 15.672 1.00 50.22 N1+ +ATOM 1236 N VAL A 552 18.940 -0.143 21.940 1.00 15.16 N +ATOM 1237 CA VAL A 552 18.599 1.014 22.768 1.00 15.65 C +ATOM 1238 C VAL A 552 17.355 1.718 22.204 1.00 22.48 C +ATOM 1239 O VAL A 552 17.281 1.947 20.995 1.00 23.23 O +ATOM 1240 CB VAL A 552 19.770 2.014 22.873 1.00 18.40 C +ATOM 1241 CG1 VAL A 552 19.458 3.134 23.859 1.00 18.27 C +ATOM 1242 CG2 VAL A 552 21.061 1.308 23.244 1.00 18.53 C +ATOM 1243 N SER A 553 16.419 2.098 23.089 1.00 18.83 N +ATOM 1244 CA SER A 553 15.249 2.909 22.729 1.00 19.28 C +ATOM 1245 C SER A 553 15.610 4.404 22.983 1.00 21.78 C +ATOM 1246 O SER A 553 15.986 4.802 24.088 1.00 19.61 O +ATOM 1247 CB SER A 553 14.024 2.511 23.542 1.00 22.82 C +ATOM 1248 OG SER A 553 12.971 3.430 23.278 1.00 37.48 O +ATOM 1249 N ASP A 554 15.529 5.195 21.936 1.00 18.42 N +ATOM 1250 CA ASP A 554 15.874 6.618 21.930 1.00 17.59 C +ATOM 1251 C ASP A 554 14.623 7.500 21.954 1.00 20.01 C +ATOM 1252 O ASP A 554 14.740 8.708 22.133 1.00 20.53 O +ATOM 1253 CB ASP A 554 16.749 6.929 20.677 1.00 18.84 C +ATOM 1254 CG ASP A 554 16.091 6.627 19.336 1.00 35.88 C +ATOM 1255 OD1 ASP A 554 16.105 7.509 18.461 1.00 40.83 O +ATOM 1256 OD2 ASP A 554 15.592 5.488 19.151 1.00 42.48 O1- +ATOM 1257 N PHE A 555 13.441 6.900 21.790 1.00 15.66 N +ATOM 1258 CA PHE A 555 12.164 7.599 21.704 1.00 16.20 C +ATOM 1259 C PHE A 555 11.882 8.586 22.808 1.00 22.21 C +ATOM 1260 O PHE A 555 11.697 8.186 23.955 1.00 20.85 O +ATOM 1261 CB PHE A 555 10.980 6.658 21.505 1.00 17.81 C +ATOM 1262 CG PHE A 555 9.700 7.420 21.306 1.00 19.87 C +ATOM 1263 CD1 PHE A 555 9.440 8.071 20.105 1.00 22.22 C +ATOM 1264 CD2 PHE A 555 8.770 7.527 22.336 1.00 23.77 C +ATOM 1265 CE1 PHE A 555 8.272 8.799 19.932 1.00 24.32 C +ATOM 1266 CE2 PHE A 555 7.599 8.268 22.163 1.00 26.41 C +ATOM 1267 CZ PHE A 555 7.369 8.913 20.968 1.00 23.86 C +ATOM 1268 N GLY A 556 11.811 9.866 22.419 1.00 19.16 N +ATOM 1269 CA GLY A 556 11.608 10.991 23.330 1.00 18.84 C +ATOM 1270 C GLY A 556 12.719 11.180 24.346 1.00 21.96 C +ATOM 1271 O GLY A 556 12.501 11.830 25.364 1.00 22.59 O +ATOM 1272 N MET A 557 13.908 10.609 24.100 1.00 17.20 N +ATOM 1273 CA MET A 557 14.994 10.674 25.081 1.00 18.21 C +ATOM 1274 C MET A 557 16.275 11.312 24.629 1.00 22.01 C +ATOM 1275 O MET A 557 17.165 11.550 25.441 1.00 23.91 O +ATOM 1276 CB MET A 557 15.223 9.303 25.715 1.00 21.19 C +ATOM 1277 CG MET A 557 14.120 8.979 26.673 1.00 25.33 C +ATOM 1278 SD MET A 557 14.194 7.369 27.356 1.00 30.50 S +ATOM 1279 CE MET A 557 12.804 7.445 28.365 1.00 27.25 C +ATOM 1280 N THR A 558 16.350 11.653 23.358 1.00 17.57 N +ATOM 1281 CA THR A 558 17.542 12.264 22.812 1.00 18.42 C +ATOM 1282 C THR A 558 17.511 13.786 22.926 1.00 23.75 C +ATOM 1283 O THR A 558 16.447 14.394 23.125 1.00 21.85 O +ATOM 1284 CB THR A 558 17.786 11.779 21.375 1.00 25.24 C +ATOM 1285 CG2 THR A 558 18.054 10.276 21.311 1.00 20.57 C +ATOM 1286 OG1 THR A 558 16.652 12.140 20.569 1.00 24.95 O +ATOM 1287 N ARG A 559 18.707 14.379 22.843 1.00 20.29 N +ATOM 1288 CA ARG A 559 18.891 15.812 22.804 1.00 20.60 C +ATOM 1289 C ARG A 559 20.119 16.090 21.958 1.00 22.29 C +ATOM 1290 O ARG A 559 21.125 15.386 22.090 1.00 20.03 O +ATOM 1291 CB ARG A 559 19.005 16.434 24.205 1.00 19.79 C +ATOM 1292 CG ARG A 559 19.149 17.960 24.164 1.00 17.73 C +ATOM 1293 CD ARG A 559 18.735 18.619 25.451 1.00 17.77 C +ATOM 1294 NE ARG A 559 17.298 18.504 25.642 1.00 19.60 N +ATOM 1295 CZ ARG A 559 16.639 19.084 26.631 1.00 27.76 C +ATOM 1296 NH1 ARG A 559 17.278 19.865 27.491 1.00 10.85 N1+ +ATOM 1297 NH2 ARG A 559 15.331 18.890 26.772 1.00 3.46 N +ATOM 1298 N TYR A 560 20.014 17.108 21.068 1.00 18.96 N +ATOM 1299 CA TYR A 560 21.095 17.563 20.201 1.00 18.47 C +ATOM 1300 C TYR A 560 22.057 18.406 21.013 1.00 22.89 C +ATOM 1301 O TYR A 560 21.642 19.382 21.635 1.00 20.98 O +ATOM 1302 CB TYR A 560 20.519 18.385 19.035 1.00 19.84 C +ATOM 1303 CG TYR A 560 21.558 18.781 18.011 1.00 20.62 C +ATOM 1304 CD1 TYR A 560 21.975 17.882 17.026 1.00 21.86 C +ATOM 1305 CD2 TYR A 560 22.116 20.057 18.012 1.00 19.83 C +ATOM 1306 CE1 TYR A 560 22.949 18.233 16.094 1.00 21.69 C +ATOM 1307 CE2 TYR A 560 23.110 20.411 17.097 1.00 20.96 C +ATOM 1308 CZ TYR A 560 23.508 19.504 16.126 1.00 35.06 C +ATOM 1309 OH TYR A 560 24.454 19.867 15.191 1.00 44.67 O +ATOM 1310 N VAL A 561 23.340 18.039 21.019 1.00 20.64 N +ATOM 1311 CA VAL A 561 24.383 18.814 21.709 1.00 20.11 C +ATOM 1312 C VAL A 561 25.695 18.742 20.962 1.00 26.51 C +ATOM 1313 O VAL A 561 26.189 17.646 20.676 1.00 28.13 O +ATOM 1314 CB VAL A 561 24.453 18.691 23.276 1.00 23.69 C +ATOM 1315 CG1 VAL A 561 24.107 17.302 23.784 1.00 23.00 C +ATOM 1316 CG2 VAL A 561 25.766 19.215 23.878 1.00 23.44 C +ATOM 1317 N LEU A 562 26.229 19.909 20.595 1.00 23.79 N +ATOM 1318 CA LEU A 562 27.474 20.030 19.826 1.00 23.89 C +ATOM 1319 C LEU A 562 28.623 19.456 20.612 1.00 24.80 C +ATOM 1320 O LEU A 562 28.602 19.555 21.832 1.00 23.79 O +ATOM 1321 CB LEU A 562 27.742 21.505 19.418 1.00 24.03 C +ATOM 1322 CG LEU A 562 26.764 22.140 18.420 1.00 28.87 C +ATOM 1323 CD1 LEU A 562 26.987 23.642 18.304 1.00 29.04 C +ATOM 1324 CD2 LEU A 562 26.867 21.502 17.048 1.00 31.99 C +ATOM 1325 N ASP A 563 29.586 18.805 19.939 1.00 21.86 N +ATOM 1326 CA ASP A 563 30.720 18.178 20.635 1.00 23.22 C +ATOM 1327 C ASP A 563 31.410 19.136 21.592 1.00 29.42 C +ATOM 1328 O ASP A 563 31.644 20.294 21.239 1.00 29.77 O +ATOM 1329 CB ASP A 563 31.757 17.583 19.646 1.00 24.34 C +ATOM 1330 CG ASP A 563 31.224 16.475 18.761 1.00 31.17 C +ATOM 1331 OD1 ASP A 563 30.335 15.723 19.217 1.00 29.12 O +ATOM 1332 OD2 ASP A 563 31.689 16.364 17.610 1.00 40.02 O1- +ATOM 1333 N ASP A 564 31.683 18.670 22.814 1.00 26.33 N +ATOM 1334 CA ASP A 564 32.403 19.452 23.819 1.00 27.24 C +ATOM 1335 C ASP A 564 31.643 20.701 24.291 1.00 29.96 C +ATOM 1336 O ASP A 564 32.243 21.623 24.851 1.00 31.22 O +ATOM 1337 CB ASP A 564 33.867 19.770 23.345 1.00 30.22 C +ATOM 1338 CG ASP A 564 34.623 18.574 22.761 1.00 40.58 C +ATOM 1339 OD1 ASP A 564 34.661 17.507 23.425 1.00 41.67 O +ATOM 1340 OD2 ASP A 564 35.137 18.693 21.629 1.00 44.50 O1- +ATOM 1341 N GLN A 565 30.329 20.719 24.092 1.00 24.41 N +ATOM 1342 CA GLN A 565 29.516 21.845 24.527 1.00 23.74 C +ATOM 1343 C GLN A 565 28.544 21.419 25.627 1.00 26.86 C +ATOM 1344 O GLN A 565 28.422 20.236 25.923 1.00 26.26 O +ATOM 1345 CB GLN A 565 28.769 22.492 23.338 1.00 24.47 C +ATOM 1346 CG GLN A 565 29.668 23.002 22.211 1.00 37.38 C +ATOM 1347 CD GLN A 565 30.544 24.143 22.644 1.00 58.00 C +ATOM 1348 NE2 GLN A 565 31.839 24.009 22.381 1.00 50.82 N +ATOM 1349 OE1 GLN A 565 30.085 25.126 23.245 1.00 56.02 O +ATOM 1350 N TYR A 566 27.836 22.392 26.192 1.00 22.89 N +ATOM 1351 CA TYR A 566 26.819 22.212 27.213 1.00 22.17 C +ATOM 1352 C TYR A 566 25.539 22.806 26.686 1.00 27.46 C +ATOM 1353 O TYR A 566 25.588 23.727 25.874 1.00 28.26 O +ATOM 1354 CB TYR A 566 27.210 22.939 28.516 1.00 23.05 C +ATOM 1355 CG TYR A 566 28.332 22.275 29.288 1.00 24.35 C +ATOM 1356 CD1 TYR A 566 28.060 21.405 30.345 1.00 25.02 C +ATOM 1357 CD2 TYR A 566 29.667 22.530 28.978 1.00 24.90 C +ATOM 1358 CE1 TYR A 566 29.088 20.819 31.081 1.00 24.42 C +ATOM 1359 CE2 TYR A 566 30.701 21.950 29.707 1.00 24.81 C +ATOM 1360 CZ TYR A 566 30.409 21.079 30.746 1.00 29.49 C +ATOM 1361 OH TYR A 566 31.433 20.501 31.465 1.00 24.84 O +ATOM 1362 N VAL A 567 24.396 22.262 27.108 1.00 22.59 N +ATOM 1363 CA VAL A 567 23.070 22.794 26.787 1.00 22.07 C +ATOM 1364 C VAL A 567 22.305 22.723 28.083 1.00 24.53 C +ATOM 1365 O VAL A 567 22.658 21.917 28.946 1.00 26.39 O +ATOM 1366 CB VAL A 567 22.288 22.047 25.660 1.00 25.88 C +ATOM 1367 CG1 VAL A 567 22.963 22.198 24.309 1.00 26.79 C +ATOM 1368 CG2 VAL A 567 22.017 20.583 26.003 1.00 24.11 C +ATOM 1369 N SER A 568 21.233 23.487 28.203 1.00 17.49 N +ATOM 1370 CA SER A 568 20.356 23.434 29.359 1.00 17.11 C +ATOM 1371 C SER A 568 19.706 22.024 29.505 1.00 22.40 C +ATOM 1372 O SER A 568 19.447 21.363 28.498 1.00 20.58 O +ATOM 1373 CB SER A 568 19.277 24.504 29.217 1.00 19.07 C +ATOM 1374 OG SER A 568 18.165 24.252 30.047 1.00 29.30 O +ATOM 1375 N SER A 569 19.465 21.582 30.769 1.00 21.01 N +ATOM 1376 CA SER A 569 18.792 20.313 31.147 1.00 20.63 C +ATOM 1377 C SER A 569 17.253 20.456 31.076 1.00 24.98 C +ATOM 1378 O SER A 569 16.537 19.464 31.262 1.00 24.90 O +ATOM 1379 CB SER A 569 19.159 19.911 32.570 1.00 22.66 C +ATOM 1380 OG SER A 569 20.513 19.528 32.682 1.00 49.09 O +ATOM 1381 N VAL A 570 16.753 21.687 30.843 1.00 21.48 N +ATOM 1382 CA VAL A 570 15.312 21.959 30.773 1.00 21.46 C +ATOM 1383 C VAL A 570 14.593 20.934 29.895 1.00 23.31 C +ATOM 1384 O VAL A 570 14.956 20.700 28.745 1.00 23.07 O +ATOM 1385 CB VAL A 570 14.933 23.450 30.532 1.00 24.58 C +ATOM 1386 CG1 VAL A 570 13.421 23.623 30.323 1.00 24.05 C +ATOM 1387 CG2 VAL A 570 15.392 24.299 31.726 1.00 24.21 C +ATOM 1388 N GLY A 571 13.636 20.286 30.510 1.00 19.09 N +ATOM 1389 CA GLY A 571 12.886 19.204 29.915 1.00 19.66 C +ATOM 1390 C GLY A 571 12.574 18.176 30.968 1.00 23.31 C +ATOM 1391 O GLY A 571 12.659 18.470 32.163 1.00 23.63 O +ATOM 1392 N THR A 572 12.242 16.964 30.529 1.00 20.24 N +ATOM 1393 CA THR A 572 11.917 15.826 31.391 1.00 19.91 C +ATOM 1394 C THR A 572 13.098 15.557 32.300 1.00 25.73 C +ATOM 1395 O THR A 572 14.234 15.625 31.837 1.00 23.97 O +ATOM 1396 CB THR A 572 11.550 14.621 30.517 1.00 26.41 C +ATOM 1397 CG2 THR A 572 11.142 13.379 31.334 1.00 15.81 C +ATOM 1398 OG1 THR A 572 10.473 15.022 29.665 1.00 31.72 O +ATOM 1399 N LYS A 573 12.841 15.347 33.610 1.00 25.64 N +ATOM 1400 CA LYS A 573 13.918 15.040 34.566 1.00 25.88 C +ATOM 1401 C LYS A 573 13.989 13.529 34.695 1.00 27.24 C +ATOM 1402 O LYS A 573 12.986 12.880 35.020 1.00 27.58 O +ATOM 1403 CB LYS A 573 13.715 15.724 35.938 1.00 29.40 C +ATOM 1404 CG LYS A 573 13.264 17.195 35.873 1.00 60.15 C +ATOM 1405 CD LYS A 573 14.286 18.159 35.229 1.00 75.05 C +ATOM 1406 CE LYS A 573 13.773 19.582 35.190 1.00 81.70 C +ATOM 1407 NZ LYS A 573 14.612 20.454 34.327 1.00 87.46 N1+ +ATOM 1408 N PHE A 574 15.138 12.970 34.338 1.00 21.10 N +ATOM 1409 CA PHE A 574 15.374 11.526 34.368 1.00 20.58 C +ATOM 1410 C PHE A 574 16.027 11.057 35.681 1.00 24.90 C +ATOM 1411 O PHE A 574 16.586 11.886 36.378 1.00 23.56 O +ATOM 1412 CB PHE A 574 16.166 11.090 33.115 1.00 21.82 C +ATOM 1413 CG PHE A 574 15.388 11.307 31.843 1.00 22.24 C +ATOM 1414 CD1 PHE A 574 14.352 10.447 31.486 1.00 23.01 C +ATOM 1415 CD2 PHE A 574 15.630 12.421 31.043 1.00 23.13 C +ATOM 1416 CE1 PHE A 574 13.624 10.657 30.323 1.00 23.09 C +ATOM 1417 CE2 PHE A 574 14.882 12.640 29.887 1.00 24.15 C +ATOM 1418 CZ PHE A 574 13.906 11.742 29.519 1.00 21.74 C +ATOM 1419 N PRO A 575 15.954 9.752 36.062 1.00 22.88 N +ATOM 1420 CA PRO A 575 16.529 9.333 37.360 1.00 22.05 C +ATOM 1421 C PRO A 575 17.957 9.823 37.619 1.00 23.44 C +ATOM 1422 O PRO A 575 18.830 9.634 36.771 1.00 22.40 O +ATOM 1423 CB PRO A 575 16.392 7.802 37.329 1.00 23.25 C +ATOM 1424 CG PRO A 575 15.184 7.571 36.448 1.00 27.08 C +ATOM 1425 CD PRO A 575 15.292 8.615 35.375 1.00 22.75 C +ATOM 1426 N VAL A 576 18.178 10.471 38.778 1.00 20.14 N +ATOM 1427 CA VAL A 576 19.462 11.070 39.122 1.00 19.58 C +ATOM 1428 C VAL A 576 20.637 10.084 39.305 1.00 23.68 C +ATOM 1429 O VAL A 576 21.797 10.468 39.109 1.00 22.70 O +ATOM 1430 CB VAL A 576 19.320 12.156 40.210 1.00 22.52 C +ATOM 1431 CG1 VAL A 576 19.402 11.570 41.579 1.00 21.55 C +ATOM 1432 CG2 VAL A 576 20.340 13.241 40.013 1.00 23.14 C +ATOM 1433 N LYS A 577 20.330 8.807 39.634 1.00 18.69 N +ATOM 1434 CA LYS A 577 21.356 7.781 39.835 1.00 18.12 C +ATOM 1435 C LYS A 577 22.087 7.382 38.551 1.00 22.54 C +ATOM 1436 O LYS A 577 23.133 6.726 38.622 1.00 22.60 O +ATOM 1437 CB LYS A 577 20.804 6.576 40.593 1.00 18.51 C +ATOM 1438 CG LYS A 577 20.580 6.897 42.067 1.00 23.84 C +ATOM 1439 CD LYS A 577 19.989 5.734 42.820 1.00 27.67 C +ATOM 1440 CE LYS A 577 19.367 6.162 44.138 1.00 38.84 C +ATOM 1441 NZ LYS A 577 19.070 4.984 45.000 1.00 48.73 N1+ +ATOM 1442 N TRP A 578 21.560 7.817 37.384 1.00 17.20 N +ATOM 1443 CA TRP A 578 22.182 7.580 36.082 1.00 16.89 C +ATOM 1444 C TRP A 578 22.706 8.888 35.487 1.00 21.18 C +ATOM 1445 O TRP A 578 23.263 8.876 34.396 1.00 22.06 O +ATOM 1446 CB TRP A 578 21.178 6.923 35.122 1.00 14.95 C +ATOM 1447 CG TRP A 578 20.977 5.457 35.369 1.00 15.26 C +ATOM 1448 CD1 TRP A 578 21.528 4.427 34.666 1.00 18.02 C +ATOM 1449 CD2 TRP A 578 20.151 4.860 36.388 1.00 14.68 C +ATOM 1450 CE2 TRP A 578 20.274 3.456 36.259 1.00 18.13 C +ATOM 1451 CE3 TRP A 578 19.326 5.378 37.411 1.00 16.00 C +ATOM 1452 NE1 TRP A 578 21.102 3.216 35.190 1.00 17.60 N +ATOM 1453 CZ2 TRP A 578 19.589 2.563 37.097 1.00 17.22 C +ATOM 1454 CZ3 TRP A 578 18.655 4.490 38.255 1.00 16.46 C +ATOM 1455 CH2 TRP A 578 18.776 3.102 38.085 1.00 16.74 C +ATOM 1456 N SER A 579 22.551 10.008 36.207 1.00 17.88 N +ATOM 1457 CA SER A 579 22.947 11.315 35.717 1.00 18.62 C +ATOM 1458 C SER A 579 24.352 11.741 36.012 1.00 21.84 C +ATOM 1459 O SER A 579 24.849 11.602 37.118 1.00 23.73 O +ATOM 1460 CB SER A 579 21.966 12.392 36.179 1.00 22.01 C +ATOM 1461 OG SER A 579 20.703 12.214 35.565 1.00 21.93 O +ATOM 1462 N ALA A 580 24.958 12.295 35.000 1.00 19.23 N +ATOM 1463 CA ALA A 580 26.270 12.931 35.029 1.00 19.52 C +ATOM 1464 C ALA A 580 26.183 14.133 36.012 1.00 23.54 C +ATOM 1465 O ALA A 580 25.117 14.744 36.135 1.00 23.10 O +ATOM 1466 CB ALA A 580 26.617 13.415 33.634 1.00 19.44 C +ATOM 1467 N PRO A 581 27.259 14.432 36.764 1.00 20.42 N +ATOM 1468 CA PRO A 581 27.207 15.558 37.730 1.00 19.13 C +ATOM 1469 C PRO A 581 26.750 16.908 37.156 1.00 20.12 C +ATOM 1470 O PRO A 581 25.962 17.610 37.791 1.00 18.32 O +ATOM 1471 CB PRO A 581 28.653 15.658 38.252 1.00 20.68 C +ATOM 1472 CG PRO A 581 29.328 14.425 37.847 1.00 24.58 C +ATOM 1473 CD PRO A 581 28.589 13.787 36.735 1.00 20.89 C +ATOM 1474 N GLU A 582 27.223 17.287 35.948 1.00 17.03 N +ATOM 1475 CA GLU A 582 26.805 18.578 35.335 1.00 16.17 C +ATOM 1476 C GLU A 582 25.266 18.733 35.321 1.00 22.66 C +ATOM 1477 O GLU A 582 24.754 19.852 35.430 1.00 22.10 O +ATOM 1478 CB GLU A 582 27.376 18.752 33.918 1.00 16.58 C +ATOM 1479 CG GLU A 582 26.967 17.651 32.939 1.00 20.08 C +ATOM 1480 CD GLU A 582 27.940 16.492 32.812 1.00 33.05 C +ATOM 1481 OE1 GLU A 582 28.672 16.201 33.791 1.00 15.10 O +ATOM 1482 OE2 GLU A 582 27.941 15.846 31.737 1.00 16.02 O1- +ATOM 1483 N VAL A 583 24.549 17.595 35.186 1.00 20.53 N +ATOM 1484 CA VAL A 583 23.086 17.553 35.134 1.00 21.45 C +ATOM 1485 C VAL A 583 22.481 18.058 36.451 1.00 30.10 C +ATOM 1486 O VAL A 583 21.735 19.017 36.418 1.00 30.99 O +ATOM 1487 CB VAL A 583 22.541 16.164 34.639 1.00 22.68 C +ATOM 1488 CG1 VAL A 583 21.022 16.078 34.739 1.00 22.00 C +ATOM 1489 CG2 VAL A 583 23.008 15.861 33.210 1.00 20.68 C +ATOM 1490 N PHE A 584 22.855 17.471 37.607 1.00 28.66 N +ATOM 1491 CA PHE A 584 22.316 17.888 38.917 1.00 27.97 C +ATOM 1492 C PHE A 584 23.052 19.077 39.591 1.00 32.68 C +ATOM 1493 O PHE A 584 22.441 19.799 40.395 1.00 33.12 O +ATOM 1494 CB PHE A 584 22.132 16.684 39.853 1.00 28.84 C +ATOM 1495 CG PHE A 584 23.326 15.768 40.005 1.00 29.85 C +ATOM 1496 CD1 PHE A 584 24.395 16.120 40.815 1.00 32.55 C +ATOM 1497 CD2 PHE A 584 23.333 14.508 39.422 1.00 30.87 C +ATOM 1498 CE1 PHE A 584 25.470 15.246 40.998 1.00 33.67 C +ATOM 1499 CE2 PHE A 584 24.399 13.627 39.625 1.00 32.44 C +ATOM 1500 CZ PHE A 584 25.459 14.002 40.401 1.00 31.27 C +ATOM 1501 N HIS A 585 24.328 19.319 39.224 1.00 28.54 N +ATOM 1502 CA HIS A 585 25.088 20.471 39.740 1.00 28.77 C +ATOM 1503 C HIS A 585 24.743 21.780 39.047 1.00 32.35 C +ATOM 1504 O HIS A 585 24.427 22.769 39.719 1.00 33.15 O +ATOM 1505 CB HIS A 585 26.602 20.270 39.591 1.00 29.17 C +ATOM 1506 CG HIS A 585 27.184 19.290 40.544 1.00 32.58 C +ATOM 1507 CD2 HIS A 585 26.611 18.662 41.601 1.00 33.65 C +ATOM 1508 ND1 HIS A 585 28.488 18.832 40.395 1.00 34.58 N +ATOM 1509 CE1 HIS A 585 28.661 17.947 41.370 1.00 33.89 C +ATOM 1510 NE2 HIS A 585 27.557 17.810 42.114 1.00 33.69 N +ATOM 1511 N TYR A 586 24.865 21.789 37.699 1.00 27.44 N +ATOM 1512 CA TYR A 586 24.735 22.959 36.826 1.00 25.68 C +ATOM 1513 C TYR A 586 23.492 23.068 35.966 1.00 28.09 C +ATOM 1514 O TYR A 586 23.391 24.021 35.192 1.00 27.29 O +ATOM 1515 CB TYR A 586 25.999 23.079 35.965 1.00 25.56 C +ATOM 1516 CG TYR A 586 27.268 22.932 36.773 1.00 27.29 C +ATOM 1517 CD1 TYR A 586 27.542 23.786 37.847 1.00 28.49 C +ATOM 1518 CD2 TYR A 586 28.200 21.940 36.472 1.00 28.11 C +ATOM 1519 CE1 TYR A 586 28.702 23.640 38.612 1.00 27.50 C +ATOM 1520 CE2 TYR A 586 29.362 21.783 37.233 1.00 29.27 C +ATOM 1521 CZ TYR A 586 29.604 22.633 38.307 1.00 34.76 C +ATOM 1522 OH TYR A 586 30.740 22.487 39.063 1.00 36.27 O +ATOM 1523 N PHE A 587 22.576 22.079 36.040 1.00 24.51 N +ATOM 1524 CA PHE A 587 21.350 22.040 35.229 1.00 23.91 C +ATOM 1525 C PHE A 587 21.688 22.124 33.757 1.00 24.76 C +ATOM 1526 O PHE A 587 21.036 22.825 32.995 1.00 23.39 O +ATOM 1527 CB PHE A 587 20.315 23.099 35.693 1.00 26.79 C +ATOM 1528 CG PHE A 587 20.007 22.957 37.172 1.00 30.83 C +ATOM 1529 CD1 PHE A 587 19.093 22.006 37.623 1.00 34.81 C +ATOM 1530 CD2 PHE A 587 20.697 23.714 38.123 1.00 34.07 C +ATOM 1531 CE1 PHE A 587 18.836 21.855 38.986 1.00 36.03 C +ATOM 1532 CE2 PHE A 587 20.456 23.544 39.487 1.00 36.34 C +ATOM 1533 CZ PHE A 587 19.518 22.628 39.907 1.00 35.09 C +ATOM 1534 N LYS A 588 22.735 21.382 33.363 1.00 22.15 N +ATOM 1535 CA LYS A 588 23.215 21.312 31.989 1.00 22.04 C +ATOM 1536 C LYS A 588 23.526 19.894 31.601 1.00 24.99 C +ATOM 1537 O LYS A 588 23.869 19.091 32.459 1.00 24.95 O +ATOM 1538 CB LYS A 588 24.498 22.161 31.801 1.00 24.94 C +ATOM 1539 CG LYS A 588 24.281 23.672 31.830 1.00 28.94 C +ATOM 1540 CD LYS A 588 25.480 24.372 32.432 1.00 37.76 C +ATOM 1541 CE LYS A 588 25.292 25.863 32.470 1.00 43.21 C +ATOM 1542 NZ LYS A 588 26.567 26.556 32.803 1.00 51.29 N1+ +ATOM 1543 N TYR A 589 23.483 19.604 30.295 1.00 18.83 N +ATOM 1544 CA TYR A 589 23.962 18.338 29.751 1.00 17.00 C +ATOM 1545 C TYR A 589 25.242 18.693 29.023 1.00 19.42 C +ATOM 1546 O TYR A 589 25.346 19.786 28.485 1.00 19.05 O +ATOM 1547 CB TYR A 589 22.994 17.760 28.688 1.00 17.03 C +ATOM 1548 CG TYR A 589 21.712 17.186 29.238 1.00 17.06 C +ATOM 1549 CD1 TYR A 589 21.706 15.976 29.927 1.00 18.10 C +ATOM 1550 CD2 TYR A 589 20.494 17.809 29.005 1.00 17.83 C +ATOM 1551 CE1 TYR A 589 20.528 15.459 30.465 1.00 19.11 C +ATOM 1552 CE2 TYR A 589 19.312 17.294 29.519 1.00 18.35 C +ATOM 1553 CZ TYR A 589 19.332 16.126 30.253 1.00 23.91 C +ATOM 1554 OH TYR A 589 18.150 15.649 30.741 1.00 24.00 O +ATOM 1555 N SER A 590 26.179 17.773 28.937 1.00 15.74 N +ATOM 1556 CA SER A 590 27.360 17.952 28.092 1.00 15.16 C +ATOM 1557 C SER A 590 27.245 16.877 26.998 1.00 20.26 C +ATOM 1558 O SER A 590 26.397 15.979 27.107 1.00 21.62 O +ATOM 1559 CB SER A 590 28.651 17.785 28.897 1.00 16.56 C +ATOM 1560 OG SER A 590 28.895 16.434 29.238 1.00 22.36 O +ATOM 1561 N SER A 591 28.085 16.945 25.989 1.00 17.22 N +ATOM 1562 CA SER A 591 28.119 15.926 24.944 1.00 18.45 C +ATOM 1563 C SER A 591 28.556 14.542 25.504 1.00 23.08 C +ATOM 1564 O SER A 591 28.446 13.544 24.791 1.00 23.20 O +ATOM 1565 CB SER A 591 29.027 16.370 23.798 1.00 21.55 C +ATOM 1566 OG SER A 591 30.285 16.813 24.273 1.00 31.26 O +ATOM 1567 N LYS A 592 28.998 14.483 26.799 1.00 19.35 N +ATOM 1568 CA LYS A 592 29.509 13.279 27.491 1.00 17.67 C +ATOM 1569 C LYS A 592 28.631 12.864 28.696 1.00 21.15 C +ATOM 1570 O LYS A 592 29.049 12.002 29.478 1.00 22.65 O +ATOM 1571 CB LYS A 592 30.965 13.529 27.978 1.00 18.41 C +ATOM 1572 CG LYS A 592 31.982 13.903 26.898 1.00 22.24 C +ATOM 1573 CD LYS A 592 32.806 12.720 26.416 1.00 23.05 C +ATOM 1574 CE LYS A 592 33.794 13.084 25.324 1.00 20.56 C +ATOM 1575 NZ LYS A 592 35.020 13.748 25.847 1.00 19.41 N1+ +ATOM 1576 N SER A 593 27.442 13.481 28.873 1.00 15.71 N +ATOM 1577 CA SER A 593 26.533 13.156 29.997 1.00 15.99 C +ATOM 1578 C SER A 593 26.083 11.699 29.910 1.00 20.10 C +ATOM 1579 O SER A 593 25.785 11.049 30.894 1.00 21.48 O +ATOM 1580 CB SER A 593 25.302 14.069 29.968 1.00 18.25 C +ATOM 1581 OG SER A 593 25.626 15.370 30.414 1.00 18.94 O +ATOM 1582 N ASP A 594 25.926 11.299 28.690 1.00 16.97 N +ATOM 1583 CA ASP A 594 25.636 10.065 27.986 1.00 17.77 C +ATOM 1584 C ASP A 594 26.644 8.974 28.425 1.00 20.92 C +ATOM 1585 O ASP A 594 26.254 7.863 28.754 1.00 21.51 O +ATOM 1586 CB ASP A 594 25.955 10.444 26.476 1.00 19.83 C +ATOM 1587 CG ASP A 594 24.915 9.990 25.526 1.00 38.85 C +ATOM 1588 OD1 ASP A 594 23.869 9.547 25.990 1.00 45.33 O +ATOM 1589 OD2 ASP A 594 25.170 10.030 24.300 1.00 49.16 O1- +ATOM 1590 N VAL A 595 27.955 9.300 28.330 1.00 15.73 N +ATOM 1591 CA VAL A 595 29.091 8.440 28.661 1.00 15.85 C +ATOM 1592 C VAL A 595 29.034 8.036 30.149 1.00 20.79 C +ATOM 1593 O VAL A 595 29.174 6.853 30.449 1.00 21.17 O +ATOM 1594 CB VAL A 595 30.436 9.090 28.211 1.00 17.42 C +ATOM 1595 CG1 VAL A 595 31.644 8.243 28.630 1.00 17.32 C +ATOM 1596 CG2 VAL A 595 30.437 9.330 26.693 1.00 15.73 C +ATOM 1597 N TRP A 596 28.752 8.995 31.060 1.00 18.17 N +ATOM 1598 CA TRP A 596 28.584 8.716 32.498 1.00 17.58 C +ATOM 1599 C TRP A 596 27.492 7.623 32.694 1.00 18.58 C +ATOM 1600 O TRP A 596 27.760 6.603 33.316 1.00 17.40 O +ATOM 1601 CB TRP A 596 28.189 9.990 33.264 1.00 15.77 C +ATOM 1602 CG TRP A 596 27.977 9.757 34.730 1.00 16.83 C +ATOM 1603 CD1 TRP A 596 26.912 9.141 35.323 1.00 19.61 C +ATOM 1604 CD2 TRP A 596 28.841 10.174 35.791 1.00 16.94 C +ATOM 1605 CE2 TRP A 596 28.250 9.758 37.002 1.00 20.96 C +ATOM 1606 CE3 TRP A 596 30.044 10.890 35.837 1.00 18.45 C +ATOM 1607 NE1 TRP A 596 27.083 9.105 36.682 1.00 19.13 N +ATOM 1608 CZ2 TRP A 596 28.841 10.005 38.247 1.00 19.92 C +ATOM 1609 CZ3 TRP A 596 30.620 11.146 37.068 1.00 20.62 C +ATOM 1610 CH2 TRP A 596 30.028 10.688 38.255 1.00 21.17 C +ATOM 1611 N ALA A 597 26.302 7.822 32.109 1.00 14.17 N +ATOM 1612 CA ALA A 597 25.196 6.863 32.185 1.00 14.42 C +ATOM 1613 C ALA A 597 25.580 5.494 31.616 1.00 17.50 C +ATOM 1614 O ALA A 597 25.124 4.472 32.130 1.00 17.15 O +ATOM 1615 CB ALA A 597 23.978 7.423 31.462 1.00 15.76 C +ATOM 1616 N PHE A 598 26.432 5.465 30.567 1.00 16.78 N +ATOM 1617 CA PHE A 598 26.899 4.210 29.972 1.00 16.01 C +ATOM 1618 C PHE A 598 27.684 3.351 30.993 1.00 19.66 C +ATOM 1619 O PHE A 598 27.503 2.123 31.026 1.00 16.82 O +ATOM 1620 CB PHE A 598 27.682 4.439 28.682 1.00 17.95 C +ATOM 1621 CG PHE A 598 28.167 3.148 28.056 1.00 19.51 C +ATOM 1622 CD1 PHE A 598 27.263 2.207 27.573 1.00 19.86 C +ATOM 1623 CD2 PHE A 598 29.526 2.844 28.013 1.00 20.83 C +ATOM 1624 CE1 PHE A 598 27.709 1.001 27.050 1.00 20.54 C +ATOM 1625 CE2 PHE A 598 29.968 1.619 27.504 1.00 22.83 C +ATOM 1626 CZ PHE A 598 29.057 0.714 27.023 1.00 20.87 C +ATOM 1627 N GLY A 599 28.484 4.006 31.852 1.00 16.96 N +ATOM 1628 CA GLY A 599 29.204 3.331 32.932 1.00 15.49 C +ATOM 1629 C GLY A 599 28.231 2.702 33.916 1.00 19.02 C +ATOM 1630 O GLY A 599 28.413 1.547 34.324 1.00 18.73 O +ATOM 1631 N ILE A 600 27.157 3.446 34.287 1.00 14.67 N +ATOM 1632 CA ILE A 600 26.115 2.932 35.200 1.00 15.50 C +ATOM 1633 C ILE A 600 25.387 1.724 34.567 1.00 21.33 C +ATOM 1634 O ILE A 600 25.197 0.713 35.240 1.00 21.78 O +ATOM 1635 CB ILE A 600 25.158 4.023 35.795 1.00 19.27 C +ATOM 1636 CG1 ILE A 600 25.961 5.159 36.508 1.00 20.55 C +ATOM 1637 CG2 ILE A 600 24.167 3.408 36.816 1.00 18.17 C +ATOM 1638 CD1 ILE A 600 26.203 6.097 35.811 1.00 38.36 C +ATOM 1639 N LEU A 601 25.080 1.810 33.256 1.00 17.59 N +ATOM 1640 CA LEU A 601 24.470 0.733 32.481 1.00 16.86 C +ATOM 1641 C LEU A 601 25.393 -0.498 32.528 1.00 19.78 C +ATOM 1642 O LEU A 601 24.911 -1.590 32.791 1.00 21.58 O +ATOM 1643 CB LEU A 601 24.176 1.176 31.025 1.00 17.02 C +ATOM 1644 CG LEU A 601 23.330 0.195 30.164 1.00 21.61 C +ATOM 1645 CD1 LEU A 601 22.502 0.934 29.145 1.00 21.18 C +ATOM 1646 CD2 LEU A 601 24.207 -0.829 29.450 1.00 24.42 C +ATOM 1647 N MET A 602 26.698 -0.319 32.322 1.00 14.21 N +ATOM 1648 CA MET A 602 27.694 -1.388 32.386 1.00 13.19 C +ATOM 1649 C MET A 602 27.685 -2.050 33.761 1.00 19.45 C +ATOM 1650 O MET A 602 27.715 -3.280 33.854 1.00 18.77 O +ATOM 1651 CB MET A 602 29.090 -0.839 32.093 1.00 15.20 C +ATOM 1652 CG MET A 602 29.365 -0.703 30.620 1.00 18.50 C +ATOM 1653 SD MET A 602 31.072 -0.266 30.336 1.00 22.88 S +ATOM 1654 CE MET A 602 31.890 -1.832 30.625 1.00 19.22 C +ATOM 1655 N TRP A 603 27.586 -1.228 34.820 1.00 16.66 N +ATOM 1656 CA TRP A 603 27.509 -1.701 36.198 1.00 16.25 C +ATOM 1657 C TRP A 603 26.211 -2.535 36.405 1.00 19.29 C +ATOM 1658 O TRP A 603 26.264 -3.588 37.036 1.00 17.57 O +ATOM 1659 CB TRP A 603 27.608 -0.511 37.178 1.00 14.37 C +ATOM 1660 CG TRP A 603 27.675 -0.950 38.609 1.00 14.69 C +ATOM 1661 CD1 TRP A 603 28.805 -1.188 39.340 1.00 17.32 C +ATOM 1662 CD2 TRP A 603 26.564 -1.264 39.468 1.00 14.00 C +ATOM 1663 CE2 TRP A 603 27.100 -1.689 40.707 1.00 17.69 C +ATOM 1664 CE3 TRP A 603 25.172 -1.264 39.296 1.00 14.90 C +ATOM 1665 NE1 TRP A 603 28.468 -1.626 40.603 1.00 16.70 N +ATOM 1666 CZ2 TRP A 603 26.294 -2.071 41.784 1.00 16.67 C +ATOM 1667 CZ3 TRP A 603 24.377 -1.674 40.355 1.00 17.09 C +ATOM 1668 CH2 TRP A 603 24.938 -2.052 41.592 1.00 17.26 C +ATOM 1669 N GLU A 604 25.062 -2.091 35.824 1.00 16.24 N +ATOM 1670 CA GLU A 604 23.790 -2.827 35.899 1.00 15.89 C +ATOM 1671 C GLU A 604 23.928 -4.189 35.220 1.00 21.48 C +ATOM 1672 O GLU A 604 23.382 -5.176 35.714 1.00 22.00 O +ATOM 1673 CB GLU A 604 22.669 -2.077 35.177 1.00 16.74 C +ATOM 1674 CG GLU A 604 22.257 -0.753 35.766 1.00 19.37 C +ATOM 1675 CD GLU A 604 21.059 -0.200 35.017 1.00 36.84 C +ATOM 1676 OE1 GLU A 604 21.254 0.496 33.991 1.00 23.64 O +ATOM 1677 OE2 GLU A 604 19.922 -0.523 35.425 1.00 17.23 O1- +ATOM 1678 N VAL A 605 24.633 -4.231 34.066 1.00 16.41 N +ATOM 1679 CA VAL A 605 24.827 -5.442 33.295 1.00 15.98 C +ATOM 1680 C VAL A 605 25.677 -6.454 34.120 1.00 23.29 C +ATOM 1681 O VAL A 605 25.215 -7.566 34.388 1.00 23.35 O +ATOM 1682 CB VAL A 605 25.410 -5.138 31.884 1.00 17.03 C +ATOM 1683 CG1 VAL A 605 25.882 -6.407 31.188 1.00 14.38 C +ATOM 1684 CG2 VAL A 605 24.384 -4.394 31.022 1.00 17.11 C +ATOM 1685 N PHE A 606 26.873 -6.035 34.554 1.00 17.59 N +ATOM 1686 CA PHE A 606 27.769 -6.873 35.328 1.00 16.40 C +ATOM 1687 C PHE A 606 27.296 -7.258 36.724 1.00 20.33 C +ATOM 1688 O PHE A 606 27.780 -8.246 37.250 1.00 18.83 O +ATOM 1689 CB PHE A 606 29.213 -6.343 35.284 1.00 17.64 C +ATOM 1690 CG PHE A 606 29.841 -6.604 33.927 1.00 17.85 C +ATOM 1691 CD1 PHE A 606 30.390 -7.852 33.620 1.00 19.26 C +ATOM 1692 CD2 PHE A 606 29.786 -5.644 32.921 1.00 18.16 C +ATOM 1693 CE1 PHE A 606 30.921 -8.107 32.360 1.00 20.08 C +ATOM 1694 CE2 PHE A 606 30.308 -5.910 31.649 1.00 20.48 C +ATOM 1695 CZ PHE A 606 30.866 -7.137 31.376 1.00 18.71 C +ATOM 1696 N SER A 607 26.310 -6.533 37.295 1.00 18.29 N +ATOM 1697 CA SER A 607 25.741 -6.835 38.619 1.00 16.99 C +ATOM 1698 C SER A 607 24.425 -7.615 38.466 1.00 22.78 C +ATOM 1699 O SER A 607 23.741 -7.940 39.462 1.00 22.03 O +ATOM 1700 CB SER A 607 25.518 -5.553 39.406 1.00 17.90 C +ATOM 1701 OG SER A 607 24.393 -4.854 38.897 1.00 26.30 O +ATOM 1702 N LEU A 608 24.080 -7.917 37.191 1.00 19.56 N +ATOM 1703 CA LEU A 608 22.877 -8.632 36.765 1.00 18.54 C +ATOM 1704 C LEU A 608 21.610 -7.937 37.200 1.00 24.07 C +ATOM 1705 O LEU A 608 20.675 -8.583 37.691 1.00 25.18 O +ATOM 1706 CB LEU A 608 22.890 -10.117 37.183 1.00 18.09 C +ATOM 1707 CG LEU A 608 24.166 -10.908 36.890 1.00 20.95 C +ATOM 1708 CD1 LEU A 608 24.083 -12.300 37.527 1.00 19.53 C +ATOM 1709 CD2 LEU A 608 24.478 -10.938 35.360 1.00 18.81 C +ATOM 1710 N GLY A 609 21.591 -6.620 37.027 1.00 19.61 N +ATOM 1711 CA GLY A 609 20.403 -5.818 37.273 1.00 20.27 C +ATOM 1712 C GLY A 609 20.130 -5.314 38.675 1.00 26.18 C +ATOM 1713 O GLY A 609 18.983 -4.976 38.993 1.00 24.27 O +ATOM 1714 N LYS A 610 21.176 -5.202 39.509 1.00 24.62 N +ATOM 1715 CA LYS A 610 21.062 -4.631 40.857 1.00 24.39 C +ATOM 1716 C LYS A 610 20.816 -3.135 40.724 1.00 27.30 C +ATOM 1717 O LYS A 610 21.158 -2.540 39.684 1.00 25.09 O +ATOM 1718 CB LYS A 610 22.362 -4.861 41.644 1.00 27.48 C +ATOM 1719 CG LYS A 610 22.400 -6.191 42.372 1.00 23.83 C +ATOM 1720 CD LYS A 610 23.661 -6.326 43.180 1.00 35.80 C +ATOM 1721 CE LYS A 610 23.814 -7.736 43.685 1.00 56.58 C +ATOM 1722 NZ LYS A 610 24.820 -7.830 44.772 1.00 76.05 N1+ +ATOM 1723 N MET A 611 20.193 -2.540 41.741 1.00 26.21 N +ATOM 1724 CA MET A 611 19.897 -1.112 41.760 1.00 28.97 C +ATOM 1725 C MET A 611 21.192 -0.356 42.131 1.00 30.18 C +ATOM 1726 O MET A 611 21.787 -0.671 43.158 1.00 28.37 O +ATOM 1727 CB MET A 611 18.737 -0.825 42.737 1.00 34.03 C +ATOM 1728 CG MET A 611 18.512 0.677 43.047 1.00 42.15 C +ATOM 1729 SD MET A 611 17.723 1.657 41.727 1.00 50.36 S +ATOM 1730 CE MET A 611 17.307 3.147 42.629 1.00 47.63 C +ATOM 1731 N PRO A 612 21.692 0.595 41.295 1.00 26.43 N +ATOM 1732 CA PRO A 612 22.934 1.317 41.671 1.00 25.02 C +ATOM 1733 C PRO A 612 22.690 2.197 42.895 1.00 28.24 C +ATOM 1734 O PRO A 612 21.603 2.765 43.024 1.00 25.88 O +ATOM 1735 CB PRO A 612 23.263 2.154 40.422 1.00 25.98 C +ATOM 1736 CG PRO A 612 21.979 2.335 39.740 1.00 30.01 C +ATOM 1737 CD PRO A 612 21.137 1.105 40.019 1.00 26.09 C +ATOM 1738 N TYR A 613 23.699 2.287 43.798 1.00 26.23 N +ATOM 1739 CA TYR A 613 23.657 3.074 45.044 1.00 25.99 C +ATOM 1740 C TYR A 613 22.434 2.657 45.899 1.00 35.66 C +ATOM 1741 O TYR A 613 21.739 3.521 46.452 1.00 34.14 O +ATOM 1742 CB TYR A 613 23.601 4.604 44.746 1.00 24.81 C +ATOM 1743 CG TYR A 613 24.561 5.119 43.692 1.00 21.26 C +ATOM 1744 CD1 TYR A 613 25.885 5.414 44.011 1.00 21.60 C +ATOM 1745 CD2 TYR A 613 24.126 5.394 42.400 1.00 19.87 C +ATOM 1746 CE1 TYR A 613 26.763 5.922 43.060 1.00 17.37 C +ATOM 1747 CE2 TYR A 613 24.993 5.921 41.445 1.00 20.20 C +ATOM 1748 CZ TYR A 613 26.310 6.190 41.783 1.00 24.28 C +ATOM 1749 OH TYR A 613 27.180 6.696 40.852 1.00 21.40 O +ATOM 1750 N ASP A 614 22.122 1.342 45.936 1.00 37.11 N +ATOM 1751 CA ASP A 614 20.944 0.768 46.606 1.00 38.77 C +ATOM 1752 C ASP A 614 20.474 1.421 47.903 1.00 44.40 C +ATOM 1753 O ASP A 614 19.326 1.860 47.991 1.00 45.12 O +ATOM 1754 CB ASP A 614 21.070 -0.760 46.769 1.00 41.70 C +ATOM 1755 CG ASP A 614 19.769 -1.447 47.170 1.00 60.24 C +ATOM 1756 OD1 ASP A 614 18.729 -1.225 46.477 1.00 61.00 O +ATOM 1757 OD2 ASP A 614 19.785 -2.212 48.169 1.00 69.19 O1- +ATOM 1758 N LEU A 615 21.361 1.502 48.888 1.00 41.41 N +ATOM 1759 CA LEU A 615 21.046 2.028 50.217 1.00 42.42 C +ATOM 1760 C LEU A 615 20.866 3.562 50.345 1.00 46.86 C +ATOM 1761 O LEU A 615 20.472 4.038 51.418 1.00 47.15 O +ATOM 1762 CB LEU A 615 22.111 1.515 51.215 1.00 42.47 C +ATOM 1763 CG LEU A 615 21.915 0.112 51.876 1.00 47.06 C +ATOM 1764 CD1 LEU A 615 20.653 -0.638 51.363 1.00 47.14 C +ATOM 1765 CD2 LEU A 615 23.163 -0.736 51.724 1.00 48.98 C +ATOM 1766 N TYR A 616 21.126 4.321 49.255 1.00 41.03 N +ATOM 1767 CA TYR A 616 21.126 5.777 49.268 1.00 38.47 C +ATOM 1768 C TYR A 616 19.928 6.416 48.613 1.00 39.23 C +ATOM 1769 O TYR A 616 19.293 5.821 47.736 1.00 39.84 O +ATOM 1770 CB TYR A 616 22.424 6.304 48.640 1.00 39.25 C +ATOM 1771 CG TYR A 616 23.665 5.863 49.381 1.00 41.75 C +ATOM 1772 CD1 TYR A 616 24.005 6.425 50.612 1.00 43.73 C +ATOM 1773 CD2 TYR A 616 24.490 4.869 48.868 1.00 42.75 C +ATOM 1774 CE1 TYR A 616 25.148 6.018 51.305 1.00 43.17 C +ATOM 1775 CE2 TYR A 616 25.627 4.446 49.557 1.00 43.98 C +ATOM 1776 CZ TYR A 616 25.961 5.034 50.767 1.00 52.91 C +ATOM 1777 OH TYR A 616 27.090 4.625 51.435 1.00 58.44 O +ATOM 1778 N THR A 617 19.605 7.629 49.054 1.00 32.93 N +ATOM 1779 CA THR A 617 18.537 8.431 48.482 1.00 31.54 C +ATOM 1780 C THR A 617 19.176 9.238 47.336 1.00 34.43 C +ATOM 1781 O THR A 617 20.408 9.274 47.229 1.00 32.57 O +ATOM 1782 CB THR A 617 17.969 9.390 49.547 1.00 37.51 C +ATOM 1783 CG2 THR A 617 17.464 8.679 50.778 1.00 33.17 C +ATOM 1784 OG1 THR A 617 18.961 10.357 49.893 1.00 40.04 O +ATOM 1785 N ASN A 618 18.350 9.920 46.521 1.00 31.30 N +ATOM 1786 CA ASN A 618 18.824 10.782 45.433 1.00 30.91 C +ATOM 1787 C ASN A 618 19.703 11.934 45.947 1.00 34.76 C +ATOM 1788 O ASN A 618 20.783 12.173 45.397 1.00 34.33 O +ATOM 1789 CB ASN A 618 17.651 11.269 44.582 1.00 28.00 C +ATOM 1790 CG ASN A 618 17.014 10.134 43.801 1.00 39.87 C +ATOM 1791 ND2 ASN A 618 15.738 10.274 43.470 1.00 26.26 N +ATOM 1792 OD1 ASN A 618 17.654 9.112 43.500 1.00 30.66 O +ATOM 1793 N SER A 619 19.293 12.567 47.055 1.00 31.67 N +ATOM 1794 CA SER A 619 20.062 13.636 47.701 1.00 32.32 C +ATOM 1795 C SER A 619 21.400 13.118 48.213 1.00 34.96 C +ATOM 1796 O SER A 619 22.417 13.801 48.047 1.00 35.15 O +ATOM 1797 CB SER A 619 19.262 14.269 48.835 1.00 38.88 C +ATOM 1798 OG SER A 619 18.105 14.913 48.327 1.00 55.00 O +ATOM 1799 N GLU A 620 21.413 11.892 48.784 1.00 30.62 N +ATOM 1800 CA GLU A 620 22.653 11.263 49.266 1.00 30.10 C +ATOM 1801 C GLU A 620 23.625 10.989 48.108 1.00 31.67 C +ATOM 1802 O GLU A 620 24.798 11.352 48.211 1.00 31.56 O +ATOM 1803 CB GLU A 620 22.357 9.990 50.076 1.00 31.23 C +ATOM 1804 CG GLU A 620 21.888 10.304 51.490 1.00 39.05 C +ATOM 1805 CD GLU A 620 21.244 9.186 52.290 1.00 60.35 C +ATOM 1806 OE1 GLU A 620 20.990 8.096 51.728 1.00 43.97 O +ATOM 1807 OE2 GLU A 620 20.967 9.419 53.489 1.00 64.95 O1- +ATOM 1808 N VAL A 621 23.125 10.397 46.996 1.00 25.64 N +ATOM 1809 CA VAL A 621 23.918 10.075 45.799 1.00 24.77 C +ATOM 1810 C VAL A 621 24.543 11.344 45.256 1.00 27.65 C +ATOM 1811 O VAL A 621 25.750 11.370 45.008 1.00 27.55 O +ATOM 1812 CB VAL A 621 23.091 9.336 44.699 1.00 28.21 C +ATOM 1813 CG1 VAL A 621 23.874 9.208 43.374 1.00 27.01 C +ATOM 1814 CG2 VAL A 621 22.614 7.976 45.192 1.00 27.66 C +ATOM 1815 N VAL A 622 23.730 12.398 45.079 1.00 23.82 N +ATOM 1816 CA VAL A 622 24.211 13.671 44.539 1.00 24.49 C +ATOM 1817 C VAL A 622 25.409 14.157 45.352 1.00 28.80 C +ATOM 1818 O VAL A 622 26.455 14.459 44.770 1.00 29.92 O +ATOM 1819 CB VAL A 622 23.060 14.710 44.394 1.00 29.22 C +ATOM 1820 CG1 VAL A 622 23.591 16.135 44.265 1.00 29.54 C +ATOM 1821 CG2 VAL A 622 22.172 14.368 43.206 1.00 28.68 C +ATOM 1822 N LEU A 623 25.291 14.114 46.691 1.00 24.69 N +ATOM 1823 CA LEU A 623 26.365 14.512 47.593 1.00 24.97 C +ATOM 1824 C LEU A 623 27.582 13.595 47.570 1.00 28.48 C +ATOM 1825 O LEU A 623 28.702 14.088 47.439 1.00 28.55 O +ATOM 1826 CB LEU A 623 25.844 14.755 49.011 1.00 25.66 C +ATOM 1827 CG LEU A 623 26.891 15.205 50.036 1.00 30.92 C +ATOM 1828 CD1 LEU A 623 27.571 16.505 49.618 1.00 29.49 C +ATOM 1829 CD2 LEU A 623 26.285 15.271 51.424 1.00 34.91 C +ATOM 1830 N LYS A 624 27.379 12.283 47.678 1.00 25.73 N +ATOM 1831 CA LYS A 624 28.476 11.301 47.643 1.00 25.69 C +ATOM 1832 C LYS A 624 29.247 11.333 46.329 1.00 29.04 C +ATOM 1833 O LYS A 624 30.483 11.315 46.362 1.00 30.95 O +ATOM 1834 CB LYS A 624 27.981 9.886 47.956 1.00 28.11 C +ATOM 1835 CG LYS A 624 27.571 9.727 49.414 1.00 30.35 C +ATOM 1836 CD LYS A 624 27.655 8.277 49.900 1.00 44.27 C +ATOM 1837 CE LYS A 624 29.003 7.924 50.486 1.00 57.72 C +ATOM 1838 NZ LYS A 624 29.042 6.527 50.990 1.00 72.95 N1+ +ATOM 1839 N VAL A 625 28.542 11.447 45.182 1.00 22.56 N +ATOM 1840 CA VAL A 625 29.172 11.544 43.851 1.00 22.40 C +ATOM 1841 C VAL A 625 30.052 12.815 43.785 1.00 25.90 C +ATOM 1842 O VAL A 625 31.195 12.754 43.317 1.00 25.57 O +ATOM 1843 CB VAL A 625 28.126 11.451 42.690 1.00 26.20 C +ATOM 1844 CG1 VAL A 625 28.693 11.951 41.361 1.00 25.08 C +ATOM 1845 CG2 VAL A 625 27.560 10.023 42.558 1.00 26.05 C +ATOM 1846 N SER A 626 29.523 13.944 44.286 1.00 22.68 N +ATOM 1847 CA SER A 626 30.245 15.222 44.353 1.00 23.77 C +ATOM 1848 C SER A 626 31.537 15.072 45.193 1.00 25.83 C +ATOM 1849 O SER A 626 32.563 15.674 44.877 1.00 24.93 O +ATOM 1850 CB SER A 626 29.359 16.296 44.973 1.00 29.18 C +ATOM 1851 OG SER A 626 28.148 16.416 44.248 1.00 46.33 O +ATOM 1852 N GLN A 627 31.487 14.208 46.209 1.00 20.76 N +ATOM 1853 CA GLN A 627 32.609 13.923 47.083 1.00 21.61 C +ATOM 1854 C GLN A 627 33.670 12.985 46.513 1.00 27.21 C +ATOM 1855 O GLN A 627 34.765 12.906 47.093 1.00 27.41 O +ATOM 1856 CB GLN A 627 32.116 13.439 48.448 1.00 22.92 C +ATOM 1857 CG GLN A 627 31.396 14.536 49.254 1.00 19.49 C +ATOM 1858 CD GLN A 627 30.810 14.006 50.526 1.00 44.71 C +ATOM 1859 NE2 GLN A 627 31.124 14.666 51.618 1.00 33.36 N +ATOM 1860 OE1 GLN A 627 30.089 13.000 50.549 1.00 43.81 O +ATOM 1861 N GLY A 628 33.354 12.302 45.400 1.00 22.11 N +ATOM 1862 CA GLY A 628 34.252 11.361 44.740 1.00 21.21 C +ATOM 1863 C GLY A 628 33.833 9.901 44.809 1.00 26.14 C +ATOM 1864 O GLY A 628 34.484 9.043 44.206 1.00 25.45 O +ATOM 1865 N HIS A 629 32.743 9.602 45.520 1.00 24.47 N +ATOM 1866 CA HIS A 629 32.232 8.235 45.647 1.00 26.60 C +ATOM 1867 C HIS A 629 31.722 7.698 44.298 1.00 28.94 C +ATOM 1868 O HIS A 629 31.041 8.414 43.546 1.00 27.05 O +ATOM 1869 CB HIS A 629 31.149 8.150 46.744 1.00 29.06 C +ATOM 1870 CG HIS A 629 30.428 6.843 46.785 1.00 34.54 C +ATOM 1871 CD2 HIS A 629 29.158 6.551 46.423 1.00 37.40 C +ATOM 1872 ND1 HIS A 629 31.050 5.679 47.234 1.00 37.20 N +ATOM 1873 CE1 HIS A 629 30.143 4.723 47.118 1.00 36.90 C +ATOM 1874 NE2 HIS A 629 28.984 5.202 46.646 1.00 37.32 N +ATOM 1875 N ARG A 630 32.141 6.467 43.974 1.00 24.10 N +ATOM 1876 CA ARG A 630 31.781 5.769 42.743 1.00 22.77 C +ATOM 1877 C ARG A 630 31.278 4.369 43.053 1.00 26.94 C +ATOM 1878 O ARG A 630 31.537 3.838 44.143 1.00 27.72 O +ATOM 1879 CB ARG A 630 32.965 5.715 41.742 1.00 17.13 C +ATOM 1880 CG ARG A 630 33.388 7.079 41.172 1.00 18.24 C +ATOM 1881 CD ARG A 630 32.257 7.826 40.465 1.00 16.13 C +ATOM 1882 NE ARG A 630 32.725 9.103 39.943 1.00 19.33 N +ATOM 1883 CZ ARG A 630 32.669 10.264 40.595 1.00 26.64 C +ATOM 1884 NH1 ARG A 630 32.149 10.328 41.818 1.00 15.45 N1+ +ATOM 1885 NH2 ARG A 630 33.124 11.366 40.029 1.00 10.52 N +ATOM 1886 N LEU A 631 30.582 3.750 42.079 1.00 21.74 N +ATOM 1887 CA LEU A 631 30.093 2.390 42.257 1.00 21.01 C +ATOM 1888 C LEU A 631 31.260 1.397 42.292 1.00 24.64 C +ATOM 1889 O LEU A 631 32.215 1.555 41.520 1.00 23.38 O +ATOM 1890 CB LEU A 631 29.110 2.018 41.150 1.00 20.11 C +ATOM 1891 CG LEU A 631 27.757 2.728 41.142 1.00 21.36 C +ATOM 1892 CD1 LEU A 631 27.062 2.515 39.804 1.00 18.81 C +ATOM 1893 CD2 LEU A 631 26.880 2.265 42.278 1.00 20.31 C +ATOM 1894 N TYR A 632 31.182 0.404 43.207 1.00 22.80 N +ATOM 1895 CA TYR A 632 32.169 -0.687 43.406 1.00 23.77 C +ATOM 1896 C TYR A 632 32.144 -1.626 42.182 1.00 26.04 C +ATOM 1897 O TYR A 632 31.144 -1.658 41.476 1.00 26.78 O +ATOM 1898 CB TYR A 632 31.812 -1.504 44.687 1.00 26.41 C +ATOM 1899 CG TYR A 632 30.500 -2.295 44.596 1.00 30.26 C +ATOM 1900 CD1 TYR A 632 30.453 -3.546 43.977 1.00 33.30 C +ATOM 1901 CD2 TYR A 632 29.315 -1.787 45.124 1.00 30.77 C +ATOM 1902 CE1 TYR A 632 29.253 -4.241 43.827 1.00 34.37 C +ATOM 1903 CE2 TYR A 632 28.118 -2.505 45.039 1.00 32.08 C +ATOM 1904 CZ TYR A 632 28.089 -3.725 44.378 1.00 41.83 C +ATOM 1905 OH TYR A 632 26.907 -4.422 44.267 1.00 41.18 O +ATOM 1906 N ARG A 633 33.189 -2.431 41.983 1.00 21.66 N +ATOM 1907 CA ARG A 633 33.263 -3.401 40.890 1.00 20.69 C +ATOM 1908 C ARG A 633 32.338 -4.583 41.142 1.00 25.76 C +ATOM 1909 O ARG A 633 32.514 -5.278 42.138 1.00 24.15 O +ATOM 1910 CB ARG A 633 34.700 -3.923 40.708 1.00 17.89 C +ATOM 1911 CG ARG A 633 34.883 -4.902 39.536 1.00 19.48 C +ATOM 1912 CD ARG A 633 36.268 -5.517 39.483 1.00 24.80 C +ATOM 1913 NE ARG A 633 36.570 -6.192 40.745 1.00 34.87 N +ATOM 1914 CZ ARG A 633 36.223 -7.440 41.037 1.00 51.19 C +ATOM 1915 NH1 ARG A 633 35.624 -8.199 40.130 1.00 36.21 N1+ +ATOM 1916 NH2 ARG A 633 36.496 -7.948 42.231 1.00 42.09 N +ATOM 1917 N PRO A 634 31.374 -4.873 40.233 1.00 23.86 N +ATOM 1918 CA PRO A 634 30.572 -6.100 40.385 1.00 22.87 C +ATOM 1919 C PRO A 634 31.508 -7.300 40.172 1.00 26.51 C +ATOM 1920 O PRO A 634 32.423 -7.233 39.327 1.00 24.80 O +ATOM 1921 CB PRO A 634 29.529 -5.974 39.261 1.00 23.61 C +ATOM 1922 CG PRO A 634 29.569 -4.520 38.833 1.00 27.23 C +ATOM 1923 CD PRO A 634 31.010 -4.166 38.988 1.00 24.16 C +ATOM 1924 N HIS A 635 31.344 -8.374 40.975 1.00 23.19 N +ATOM 1925 CA HIS A 635 32.265 -9.530 40.855 1.00 21.99 C +ATOM 1926 C HIS A 635 32.441 -10.144 39.476 1.00 25.16 C +ATOM 1927 O HIS A 635 33.547 -10.587 39.181 1.00 24.46 O +ATOM 1928 CB HIS A 635 32.059 -10.596 41.936 1.00 22.14 C +ATOM 1929 CG HIS A 635 30.848 -11.438 41.749 1.00 24.57 C +ATOM 1930 CD2 HIS A 635 30.682 -12.572 41.038 1.00 25.85 C +ATOM 1931 ND1 HIS A 635 29.686 -11.156 42.421 1.00 25.87 N +ATOM 1932 CE1 HIS A 635 28.833 -12.098 42.065 1.00 25.22 C +ATOM 1933 NE2 HIS A 635 29.396 -12.982 41.246 1.00 25.30 N +ATOM 1934 N LEU A 636 31.402 -10.098 38.599 1.00 21.16 N +ATOM 1935 CA LEU A 636 31.507 -10.663 37.240 1.00 20.44 C +ATOM 1936 C LEU A 636 32.378 -9.874 36.259 1.00 22.25 C +ATOM 1937 O LEU A 636 32.795 -10.412 35.228 1.00 21.27 O +ATOM 1938 CB LEU A 636 30.118 -10.941 36.613 1.00 20.15 C +ATOM 1939 CG LEU A 636 29.294 -12.038 37.302 1.00 24.49 C +ATOM 1940 CD1 LEU A 636 27.869 -12.019 36.829 1.00 24.91 C +ATOM 1941 CD2 LEU A 636 29.927 -13.424 37.146 1.00 22.77 C +ATOM 1942 N ALA A 637 32.639 -8.607 36.574 1.00 19.68 N +ATOM 1943 CA ALA A 637 33.421 -7.729 35.720 1.00 20.08 C +ATOM 1944 C ALA A 637 34.903 -7.865 36.016 1.00 26.34 C +ATOM 1945 O ALA A 637 35.314 -7.736 37.173 1.00 26.91 O +ATOM 1946 CB ALA A 637 32.966 -6.283 35.904 1.00 20.31 C +ATOM 1947 N SER A 638 35.712 -8.091 34.965 1.00 23.59 N +ATOM 1948 CA SER A 638 37.164 -8.141 35.084 1.00 24.39 C +ATOM 1949 C SER A 638 37.691 -6.749 35.554 1.00 33.74 C +ATOM 1950 O SER A 638 36.951 -5.748 35.525 1.00 33.51 O +ATOM 1951 CB SER A 638 37.791 -8.514 33.744 1.00 25.09 C +ATOM 1952 OG SER A 638 37.930 -7.391 32.891 1.00 32.40 O +ATOM 1953 N ASP A 639 38.972 -6.689 35.955 1.00 32.67 N +ATOM 1954 CA ASP A 639 39.604 -5.438 36.386 1.00 32.43 C +ATOM 1955 C ASP A 639 39.620 -4.444 35.212 1.00 33.35 C +ATOM 1956 O ASP A 639 39.318 -3.273 35.420 1.00 33.25 O +ATOM 1957 CB ASP A 639 41.022 -5.701 36.957 1.00 34.75 C +ATOM 1958 CG ASP A 639 42.003 -4.552 36.766 1.00 56.30 C +ATOM 1959 OD1 ASP A 639 41.885 -3.538 37.497 1.00 57.50 O +ATOM 1960 OD2 ASP A 639 42.855 -4.640 35.841 1.00 68.36 O1- +ATOM 1961 N THR A 640 39.909 -4.935 33.988 1.00 27.78 N +ATOM 1962 CA THR A 640 39.974 -4.133 32.766 1.00 27.54 C +ATOM 1963 C THR A 640 38.628 -3.526 32.362 1.00 28.45 C +ATOM 1964 O THR A 640 38.587 -2.368 31.971 1.00 29.46 O +ATOM 1965 CB THR A 640 40.780 -4.815 31.653 1.00 32.27 C +ATOM 1966 CG2 THR A 640 41.426 -6.093 32.073 1.00 26.65 C +ATOM 1967 OG1 THR A 640 40.058 -4.925 30.429 1.00 41.18 O +ATOM 1968 N ILE A 641 37.552 -4.289 32.507 1.00 22.07 N +ATOM 1969 CA ILE A 641 36.164 -3.871 32.249 1.00 21.78 C +ATOM 1970 C ILE A 641 35.731 -2.805 33.280 1.00 25.20 C +ATOM 1971 O ILE A 641 35.128 -1.792 32.918 1.00 25.34 O +ATOM 1972 CB ILE A 641 35.215 -5.122 32.234 1.00 24.29 C +ATOM 1973 CG1 ILE A 641 35.433 -5.936 30.931 1.00 24.13 C +ATOM 1974 CG2 ILE A 641 33.730 -4.720 32.418 1.00 24.92 C +ATOM 1975 CD1 ILE A 641 34.796 -7.330 30.885 1.00 33.75 C +ATOM 1976 N TYR A 642 36.085 -3.024 34.561 1.00 20.84 N +ATOM 1977 CA TYR A 642 35.778 -2.078 35.606 1.00 19.88 C +ATOM 1978 C TYR A 642 36.486 -0.740 35.352 1.00 23.27 C +ATOM 1979 O TYR A 642 35.909 0.316 35.612 1.00 22.40 O +ATOM 1980 CB TYR A 642 36.168 -2.623 36.969 1.00 21.40 C +ATOM 1981 CG TYR A 642 35.785 -1.671 38.084 1.00 23.91 C +ATOM 1982 CD1 TYR A 642 34.477 -1.220 38.223 1.00 25.18 C +ATOM 1983 CD2 TYR A 642 36.745 -1.152 38.942 1.00 24.39 C +ATOM 1984 CE1 TYR A 642 34.122 -0.334 39.236 1.00 25.26 C +ATOM 1985 CE2 TYR A 642 36.399 -0.272 39.966 1.00 24.61 C +ATOM 1986 CZ TYR A 642 35.086 0.132 40.110 1.00 28.07 C +ATOM 1987 OH TYR A 642 34.733 1.000 41.117 1.00 27.09 O +ATOM 1988 N GLN A 643 37.715 -0.796 34.820 1.00 20.05 N +ATOM 1989 CA GLN A 643 38.506 0.380 34.488 1.00 20.45 C +ATOM 1990 C GLN A 643 37.834 1.146 33.362 1.00 24.55 C +ATOM 1991 O GLN A 643 37.821 2.366 33.397 1.00 24.03 O +ATOM 1992 CB GLN A 643 39.931 -0.012 34.121 1.00 21.50 C +ATOM 1993 CG GLN A 643 40.981 0.835 34.821 1.00 56.15 C +ATOM 1994 CD GLN A 643 41.080 0.550 36.315 1.00 82.91 C +ATOM 1995 NE2 GLN A 643 41.299 -0.716 36.671 1.00 73.45 N +ATOM 1996 OE1 GLN A 643 40.894 1.438 37.172 1.00 76.63 O +ATOM 1997 N ILE A 644 37.218 0.430 32.406 1.00 21.76 N +ATOM 1998 CA ILE A 644 36.447 1.045 31.326 1.00 21.12 C +ATOM 1999 C ILE A 644 35.207 1.728 31.932 1.00 23.91 C +ATOM 2000 O ILE A 644 34.949 2.901 31.618 1.00 24.38 O +ATOM 2001 CB ILE A 644 36.124 0.026 30.188 1.00 23.75 C +ATOM 2002 CG1 ILE A 644 37.409 -0.344 29.401 1.00 22.63 C +ATOM 2003 CG2 ILE A 644 35.013 0.536 29.243 1.00 24.08 C +ATOM 2004 CD1 ILE A 644 37.342 -1.667 28.625 1.00 28.07 C +ATOM 2005 N MET A 645 34.469 1.036 32.830 1.00 19.22 N +ATOM 2006 CA MET A 645 33.297 1.697 33.402 1.00 19.04 C +ATOM 2007 C MET A 645 33.637 2.894 34.260 1.00 24.19 C +ATOM 2008 O MET A 645 32.934 3.897 34.193 1.00 22.29 O +ATOM 2009 CB MET A 645 32.221 0.743 33.991 1.00 20.81 C +ATOM 2010 CG MET A 645 32.546 0.152 35.335 1.00 24.39 C +ATOM 2011 SD MET A 645 31.389 -1.138 35.925 1.00 28.18 S +ATOM 2012 CE MET A 645 31.592 -2.416 34.718 1.00 22.99 C +ATOM 2013 N TYR A 646 34.763 2.818 34.995 1.00 22.93 N +ATOM 2014 CA TYR A 646 35.250 3.873 35.876 1.00 22.76 C +ATOM 2015 C TYR A 646 35.609 5.145 35.121 1.00 23.16 C +ATOM 2016 O TYR A 646 35.257 6.251 35.564 1.00 23.53 O +ATOM 2017 CB TYR A 646 36.443 3.381 36.727 1.00 24.95 C +ATOM 2018 CG TYR A 646 36.495 4.077 38.070 1.00 28.49 C +ATOM 2019 CD1 TYR A 646 35.789 3.580 39.161 1.00 30.92 C +ATOM 2020 CD2 TYR A 646 37.178 5.279 38.229 1.00 29.35 C +ATOM 2021 CE1 TYR A 646 35.812 4.227 40.393 1.00 32.19 C +ATOM 2022 CE2 TYR A 646 37.185 5.951 39.453 1.00 30.81 C +ATOM 2023 CZ TYR A 646 36.494 5.424 40.530 1.00 43.37 C +ATOM 2024 OH TYR A 646 36.505 6.078 41.743 1.00 54.85 O +ATOM 2025 N SER A 647 36.291 4.982 33.983 1.00 17.63 N +ATOM 2026 CA SER A 647 36.715 6.070 33.095 1.00 18.55 C +ATOM 2027 C SER A 647 35.511 6.936 32.635 1.00 22.65 C +ATOM 2028 O SER A 647 35.700 8.109 32.345 1.00 23.11 O +ATOM 2029 CB SER A 647 37.462 5.500 31.883 1.00 20.76 C +ATOM 2030 OG SER A 647 36.578 4.907 30.945 1.00 29.92 O +ATOM 2031 N CYS A 648 34.288 6.341 32.584 1.00 18.67 N +ATOM 2032 CA CYS A 648 33.016 6.999 32.234 1.00 17.92 C +ATOM 2033 C CYS A 648 32.614 7.951 33.335 1.00 21.43 C +ATOM 2034 O CYS A 648 31.808 8.845 33.082 1.00 22.09 O +ATOM 2035 CB CYS A 648 31.900 5.978 32.003 1.00 17.53 C +ATOM 2036 SG CYS A 648 32.166 4.865 30.615 1.00 21.45 S +ATOM 2037 N TRP A 649 33.066 7.695 34.575 1.00 18.06 N +ATOM 2038 CA TRP A 649 32.641 8.504 35.715 1.00 17.57 C +ATOM 2039 C TRP A 649 33.534 9.646 36.125 1.00 22.71 C +ATOM 2040 O TRP A 649 33.459 10.082 37.275 1.00 21.14 O +ATOM 2041 CB TRP A 649 32.226 7.644 36.923 1.00 15.59 C +ATOM 2042 CG TRP A 649 31.302 6.515 36.614 1.00 16.69 C +ATOM 2043 CD1 TRP A 649 30.237 6.521 35.753 1.00 18.98 C +ATOM 2044 CD2 TRP A 649 31.349 5.206 37.189 1.00 16.69 C +ATOM 2045 CE2 TRP A 649 30.293 4.460 36.615 1.00 19.78 C +ATOM 2046 CE3 TRP A 649 32.225 4.567 38.096 1.00 17.14 C +ATOM 2047 NE1 TRP A 649 29.646 5.282 35.729 1.00 17.99 N +ATOM 2048 CZ2 TRP A 649 30.049 3.127 36.963 1.00 18.79 C +ATOM 2049 CZ3 TRP A 649 31.992 3.243 38.417 1.00 17.69 C +ATOM 2050 CH2 TRP A 649 30.909 2.542 37.865 1.00 18.22 C +ATOM 2051 N HIS A 650 34.342 10.174 35.206 1.00 23.81 N +ATOM 2052 CA HIS A 650 35.150 11.333 35.560 1.00 26.55 C +ATOM 2053 C HIS A 650 34.210 12.508 35.756 1.00 31.74 C +ATOM 2054 O HIS A 650 33.255 12.649 34.997 1.00 31.65 O +ATOM 2055 CB HIS A 650 36.195 11.650 34.496 1.00 29.79 C +ATOM 2056 CG HIS A 650 37.322 12.472 35.041 1.00 36.27 C +ATOM 2057 CD2 HIS A 650 38.605 12.116 35.310 1.00 38.93 C +ATOM 2058 ND1 HIS A 650 37.141 13.830 35.406 1.00 39.82 N +ATOM 2059 CE1 HIS A 650 38.319 14.239 35.867 1.00 39.39 C +ATOM 2060 NE2 HIS A 650 39.233 13.251 35.827 1.00 39.43 N +ATOM 2061 N GLU A 651 34.435 13.309 36.806 1.00 28.48 N +ATOM 2062 CA GLU A 651 33.636 14.492 37.125 1.00 27.59 C +ATOM 2063 C GLU A 651 33.609 15.477 35.943 1.00 31.87 C +ATOM 2064 O GLU A 651 32.553 16.014 35.631 1.00 29.95 O +ATOM 2065 CB GLU A 651 34.177 15.165 38.386 1.00 28.69 C +ATOM 2066 CG GLU A 651 33.518 16.487 38.753 1.00 39.83 C +ATOM 2067 CD GLU A 651 32.947 16.637 40.151 1.00 62.13 C +ATOM 2068 OE1 GLU A 651 33.695 16.458 41.141 1.00 44.98 O +ATOM 2069 OE2 GLU A 651 31.763 17.029 40.251 1.00 64.30 O1- +ATOM 2070 N LEU A 652 34.757 15.676 35.268 1.00 30.35 N +ATOM 2071 CA LEU A 652 34.878 16.582 34.122 1.00 29.80 C +ATOM 2072 C LEU A 652 34.518 15.856 32.826 1.00 31.10 C +ATOM 2073 O LEU A 652 35.181 14.877 32.475 1.00 29.93 O +ATOM 2074 CB LEU A 652 36.309 17.176 34.006 1.00 30.36 C +ATOM 2075 CG LEU A 652 36.906 17.851 35.273 1.00 36.48 C +ATOM 2076 CD1 LEU A 652 38.329 18.321 35.021 1.00 36.95 C +ATOM 2077 CD2 LEU A 652 36.075 19.033 35.736 1.00 37.21 C +ATOM 2078 N PRO A 653 33.496 16.340 32.086 1.00 25.52 N +ATOM 2079 CA PRO A 653 33.127 15.687 30.812 1.00 24.34 C +ATOM 2080 C PRO A 653 34.298 15.547 29.833 1.00 29.47 C +ATOM 2081 O PRO A 653 34.405 14.523 29.160 1.00 29.77 O +ATOM 2082 CB PRO A 653 32.047 16.617 30.246 1.00 25.13 C +ATOM 2083 CG PRO A 653 31.489 17.303 31.427 1.00 29.35 C +ATOM 2084 CD PRO A 653 32.615 17.488 32.376 1.00 25.32 C +ATOM 2085 N GLU A 654 35.195 16.557 29.781 1.00 25.85 N +ATOM 2086 CA GLU A 654 36.358 16.592 28.882 1.00 25.70 C +ATOM 2087 C GLU A 654 37.353 15.451 29.117 1.00 29.31 C +ATOM 2088 O GLU A 654 38.032 15.010 28.182 1.00 27.02 O +ATOM 2089 CB GLU A 654 37.037 17.982 28.871 1.00 27.13 C +ATOM 2090 CG GLU A 654 37.483 18.523 30.229 1.00 37.42 C +ATOM 2091 CD GLU A 654 36.478 19.294 31.069 1.00 70.05 C +ATOM 2092 OE1 GLU A 654 35.252 19.241 30.796 1.00 53.27 O +ATOM 2093 OE2 GLU A 654 36.940 19.937 32.040 1.00 72.99 O1- +ATOM 2094 N LYS A 655 37.370 14.931 30.359 1.00 27.62 N +ATOM 2095 CA LYS A 655 38.207 13.818 30.805 1.00 27.41 C +ATOM 2096 C LYS A 655 37.565 12.438 30.579 1.00 28.96 C +ATOM 2097 O LYS A 655 38.259 11.435 30.725 1.00 28.37 O +ATOM 2098 CB LYS A 655 38.589 13.995 32.276 1.00 31.69 C +ATOM 2099 CG LYS A 655 39.562 15.141 32.566 1.00 56.36 C +ATOM 2100 CD LYS A 655 40.877 14.537 33.049 1.00 67.95 C +ATOM 2101 CE LYS A 655 41.716 15.500 33.872 1.00 79.72 C +ATOM 2102 NZ LYS A 655 42.849 14.826 34.574 1.00 85.54 N1+ +ATOM 2103 N ARG A 656 36.249 12.383 30.224 1.00 22.87 N +ATOM 2104 CA ARG A 656 35.550 11.128 29.941 1.00 21.31 C +ATOM 2105 C ARG A 656 35.862 10.708 28.486 1.00 24.16 C +ATOM 2106 O ARG A 656 36.019 11.586 27.632 1.00 24.15 O +ATOM 2107 CB ARG A 656 34.024 11.311 30.105 1.00 18.87 C +ATOM 2108 CG ARG A 656 33.515 11.376 31.536 1.00 16.77 C +ATOM 2109 CD ARG A 656 32.039 11.729 31.579 1.00 15.61 C +ATOM 2110 NE ARG A 656 31.746 12.613 32.708 1.00 20.64 N +ATOM 2111 CZ ARG A 656 30.750 13.495 32.758 1.00 36.25 C +ATOM 2112 NH1 ARG A 656 29.892 13.602 31.746 1.00 18.43 N1+ +ATOM 2113 NH2 ARG A 656 30.604 14.279 33.816 1.00 17.46 N +ATOM 2114 N PRO A 657 35.890 9.392 28.141 1.00 17.88 N +ATOM 2115 CA PRO A 657 36.091 9.019 26.725 1.00 16.34 C +ATOM 2116 C PRO A 657 34.854 9.279 25.853 1.00 21.04 C +ATOM 2117 O PRO A 657 33.773 9.562 26.373 1.00 20.03 O +ATOM 2118 CB PRO A 657 36.331 7.507 26.809 1.00 17.53 C +ATOM 2119 CG PRO A 657 35.538 7.086 27.992 1.00 21.32 C +ATOM 2120 CD PRO A 657 35.690 8.195 28.991 1.00 17.47 C +ATOM 2121 N THR A 658 34.995 9.144 24.527 1.00 19.67 N +ATOM 2122 CA THR A 658 33.850 9.244 23.609 1.00 19.69 C +ATOM 2123 C THR A 658 33.358 7.813 23.452 1.00 22.68 C +ATOM 2124 O THR A 658 34.082 6.882 23.813 1.00 21.27 O +ATOM 2125 CB THR A 658 34.244 9.800 22.217 1.00 25.54 C +ATOM 2126 CG2 THR A 658 34.828 11.212 22.273 1.00 21.97 C +ATOM 2127 OG1 THR A 658 35.144 8.890 21.568 1.00 34.68 O +ATOM 2128 N PHE A 659 32.161 7.626 22.861 1.00 18.86 N +ATOM 2129 CA PHE A 659 31.655 6.291 22.577 1.00 17.11 C +ATOM 2130 C PHE A 659 32.527 5.600 21.524 1.00 24.08 C +ATOM 2131 O PHE A 659 32.668 4.376 21.585 1.00 25.27 O +ATOM 2132 CB PHE A 659 30.172 6.322 22.201 1.00 17.36 C +ATOM 2133 CG PHE A 659 29.240 6.480 23.390 1.00 15.31 C +ATOM 2134 CD1 PHE A 659 29.105 5.457 24.330 1.00 14.50 C +ATOM 2135 CD2 PHE A 659 28.471 7.639 23.547 1.00 12.59 C +ATOM 2136 CE1 PHE A 659 28.252 5.606 25.431 1.00 14.71 C +ATOM 2137 CE2 PHE A 659 27.617 7.791 24.649 1.00 14.57 C +ATOM 2138 CZ PHE A 659 27.514 6.776 25.586 1.00 14.06 C +ATOM 2139 N GLN A 660 33.166 6.376 20.601 1.00 21.14 N +ATOM 2140 CA GLN A 660 34.128 5.845 19.613 1.00 21.86 C +ATOM 2141 C GLN A 660 35.358 5.258 20.364 1.00 25.56 C +ATOM 2142 O GLN A 660 35.742 4.122 20.101 1.00 24.98 O +ATOM 2143 CB GLN A 660 34.578 6.934 18.614 1.00 23.37 C +ATOM 2144 CG GLN A 660 34.936 6.394 17.230 1.00 34.76 C +ATOM 2145 CD GLN A 660 33.776 5.658 16.569 1.00 56.24 C +ATOM 2146 NE2 GLN A 660 34.016 4.414 16.167 1.00 45.78 N +ATOM 2147 OE1 GLN A 660 32.648 6.180 16.430 1.00 47.35 O +ATOM 2148 N GLN A 661 35.904 5.996 21.362 1.00 22.47 N +ATOM 2149 CA GLN A 661 37.024 5.481 22.176 1.00 22.37 C +ATOM 2150 C GLN A 661 36.611 4.259 23.005 1.00 27.82 C +ATOM 2151 O GLN A 661 37.367 3.280 23.071 1.00 29.78 O +ATOM 2152 CB GLN A 661 37.607 6.564 23.087 1.00 22.75 C +ATOM 2153 CG GLN A 661 38.253 7.682 22.296 1.00 19.07 C +ATOM 2154 CD GLN A 661 38.718 8.823 23.154 1.00 36.07 C +ATOM 2155 NE2 GLN A 661 39.942 9.218 22.946 1.00 41.50 N +ATOM 2156 OE1 GLN A 661 37.974 9.418 23.938 1.00 30.16 O +ATOM 2157 N LEU A 662 35.399 4.291 23.589 1.00 22.78 N +ATOM 2158 CA LEU A 662 34.890 3.178 24.375 1.00 23.04 C +ATOM 2159 C LEU A 662 34.743 1.925 23.526 1.00 27.15 C +ATOM 2160 O LEU A 662 35.091 0.834 23.970 1.00 26.70 O +ATOM 2161 CB LEU A 662 33.563 3.545 25.050 1.00 23.05 C +ATOM 2162 CG LEU A 662 33.660 4.401 26.296 1.00 26.77 C +ATOM 2163 CD1 LEU A 662 32.361 5.137 26.520 1.00 25.48 C +ATOM 2164 CD2 LEU A 662 34.019 3.554 27.526 1.00 31.05 C +ATOM 2165 N LEU A 663 34.259 2.086 22.297 1.00 25.16 N +ATOM 2166 CA LEU A 663 34.098 1.001 21.338 1.00 25.38 C +ATOM 2167 C LEU A 663 35.475 0.340 21.073 1.00 28.84 C +ATOM 2168 O LEU A 663 35.607 -0.877 21.190 1.00 26.68 O +ATOM 2169 CB LEU A 663 33.499 1.587 20.045 1.00 25.52 C +ATOM 2170 CG LEU A 663 32.567 0.721 19.219 1.00 30.63 C +ATOM 2171 CD1 LEU A 663 31.425 0.136 20.042 1.00 30.42 C +ATOM 2172 CD2 LEU A 663 31.987 1.538 18.103 1.00 32.83 C +ATOM 2173 N SER A 664 36.512 1.159 20.803 1.00 25.13 N +ATOM 2174 CA SER A 664 37.855 0.628 20.555 1.00 24.63 C +ATOM 2175 C SER A 664 38.510 -0.018 21.801 1.00 30.47 C +ATOM 2176 O SER A 664 39.372 -0.891 21.653 1.00 30.20 O +ATOM 2177 CB SER A 664 38.744 1.656 19.859 1.00 25.80 C +ATOM 2178 OG SER A 664 39.547 2.378 20.772 1.00 40.70 O +ATOM 2179 N SER A 665 38.072 0.384 23.022 1.00 26.23 N +ATOM 2180 CA SER A 665 38.540 -0.206 24.284 1.00 24.86 C +ATOM 2181 C SER A 665 37.864 -1.550 24.527 1.00 31.66 C +ATOM 2182 O SER A 665 38.526 -2.470 25.021 1.00 31.47 O +ATOM 2183 CB SER A 665 38.233 0.697 25.472 1.00 22.99 C +ATOM 2184 OG SER A 665 39.019 1.870 25.438 1.00 32.27 O +ATOM 2185 N ILE A 666 36.546 -1.643 24.247 1.00 28.36 N +ATOM 2186 CA ILE A 666 35.748 -2.850 24.481 1.00 28.22 C +ATOM 2187 C ILE A 666 36.101 -3.962 23.492 1.00 34.85 C +ATOM 2188 O ILE A 666 36.095 -5.128 23.870 1.00 33.44 O +ATOM 2189 CB ILE A 666 34.213 -2.512 24.504 1.00 29.71 C +ATOM 2190 CG1 ILE A 666 33.819 -1.706 25.754 1.00 28.36 C +ATOM 2191 CG2 ILE A 666 33.349 -3.742 24.401 1.00 29.13 C +ATOM 2192 CD1 ILE A 666 32.427 -1.106 25.731 1.00 20.65 C +ATOM 2193 N GLU A 667 36.377 -3.592 22.225 1.00 35.51 N +ATOM 2194 CA GLU A 667 36.705 -4.490 21.101 1.00 35.71 C +ATOM 2195 C GLU A 667 37.762 -5.601 21.374 1.00 38.00 C +ATOM 2196 O GLU A 667 37.429 -6.766 21.160 1.00 36.36 O +ATOM 2197 CB GLU A 667 36.983 -3.700 19.797 1.00 37.37 C +ATOM 2198 CG GLU A 667 36.998 -4.568 18.541 1.00 50.63 C +ATOM 2199 CD GLU A 667 35.716 -5.327 18.259 1.00 73.46 C +ATOM 2200 OE1 GLU A 667 34.665 -4.670 18.077 1.00 74.10 O +ATOM 2201 OE2 GLU A 667 35.764 -6.578 18.221 1.00 66.32 O1- +ATOM 2202 N PRO A 668 38.993 -5.304 21.863 1.00 35.16 N +ATOM 2203 CA PRO A 668 39.965 -6.388 22.121 1.00 35.83 C +ATOM 2204 C PRO A 668 39.480 -7.454 23.087 1.00 43.70 C +ATOM 2205 O PRO A 668 39.864 -8.619 22.962 1.00 46.16 O +ATOM 2206 CB PRO A 668 41.153 -5.658 22.755 1.00 37.50 C +ATOM 2207 CG PRO A 668 41.036 -4.276 22.294 1.00 42.16 C +ATOM 2208 CD PRO A 668 39.572 -3.993 22.197 1.00 37.16 C +ATOM 2209 N LEU A 669 38.645 -7.055 24.061 1.00 39.42 N +ATOM 2210 CA LEU A 669 38.113 -7.920 25.111 1.00 38.00 C +ATOM 2211 C LEU A 669 37.085 -8.896 24.562 1.00 42.74 C +ATOM 2212 O LEU A 669 36.460 -9.628 25.325 1.00 42.74 O +ATOM 2213 CB LEU A 669 37.505 -7.051 26.215 1.00 37.25 C +ATOM 2214 CG LEU A 669 38.403 -6.242 27.158 1.00 40.47 C +ATOM 2215 CD1 LEU A 669 39.870 -6.229 26.768 1.00 40.23 C +ATOM 2216 CD2 LEU A 669 37.868 -4.875 27.333 1.00 40.93 C +ATOM 2217 N ARG A 670 36.990 -8.963 23.225 1.00 40.61 N +ATOM 2218 CA ARG A 670 36.108 -9.779 22.393 1.00 41.45 C +ATOM 2219 C ARG A 670 34.876 -8.893 22.291 1.00 50.15 C +ATOM 2220 O ARG A 670 33.990 -8.962 23.143 1.00 53.13 O +ATOM 2221 CB ARG A 670 35.844 -11.201 22.978 1.00 39.37 C +ATOM 2222 CG ARG A 670 35.094 -12.151 22.047 1.00 52.94 C +ATOM 2223 CD ARG A 670 34.407 -13.315 22.751 1.00 62.69 C +ATOM 2224 NE ARG A 670 35.341 -14.228 23.419 1.00 77.40 N +ATOM 2225 CZ ARG A 670 35.073 -15.501 23.708 1.00 94.37 C +ATOM 2226 NH1 ARG A 670 33.896 -16.029 23.389 1.00 84.77 N1+ +ATOM 2227 NH2 ARG A 670 35.979 -16.255 24.319 1.00 75.08 N +ATOM 2228 N GLU A 671 34.902 -7.954 21.318 1.00 45.64 N +ATOM 2229 CA GLU A 671 33.873 -6.943 21.056 1.00 27.56 C +ATOM 2230 C GLU A 671 33.536 -6.131 22.290 1.00105.47 C +ATOM 2231 O GLU A 671 32.732 -6.553 23.121 1.00 88.91 O +ATOM 2232 CB GLU A 671 32.625 -7.557 20.446 1.00 28.16 C +ATOM 2233 CG GLU A 671 32.557 -7.509 18.941 1.00 25.47 C +ATOM 2234 CD GLU A 671 31.308 -8.247 18.525 1.00 46.43 C +ATOM 2235 OE1 GLU A 671 31.225 -9.466 18.797 1.00 74.60 O +ATOM 2236 OE2 GLU A 671 30.378 -7.597 18.000 1.00 51.30 O1- +TER +HETATM 2237 O1 SO4 A 676 29.308 -8.256 42.998 1.00 41.92 O +HETATM 2238 O2 SO4 A 676 27.408 -7.939 41.500 1.00 43.26 O +HETATM 2239 O3 SO4 A 676 27.151 -9.331 43.441 1.00 45.97 O1- +HETATM 2240 O4 SO4 A 676 27.363 -6.920 43.702 1.00 43.95 O +HETATM 2241 S SO4 A 676 27.816 -8.100 42.922 1.00 38.67 S +HETATM 2242 O1 SO4 B 3 -9.700 45.971 -1.431 1.00 82.48 O +HETATM 2243 O2 SO4 B 3 -11.226 45.109 -3.102 1.00 81.66 O +HETATM 2244 O3 SO4 B 3 -11.245 44.188 -0.853 1.00 83.87 O1- +HETATM 2245 O4 SO4 B 3 -12.091 46.415 -1.311 1.00 83.05 O +HETATM 2246 S SO4 B 3 -11.066 45.418 -1.676 1.00 77.60 S +HETATM 2247 O HOH B 5 13.853 32.865 14.070 1.00 26.13 O +HETATM 2248 O HOH B 6 6.029 20.329 -5.100 1.00 34.42 O +HETATM 2249 O HOH B 12 17.063 21.692 17.178 1.00 37.52 O +HETATM 2250 O HOH B 13 -0.364 44.999 -13.842 1.00 30.85 O +HETATM 2251 O HOH B 15 0.001 46.827 15.159 1.00 23.86 O +HETATM 2252 O HOH B 19 16.475 34.173 15.414 1.00 21.64 O +HETATM 2253 O HOH B 20 16.111 34.765 1.559 1.00 50.66 O +HETATM 2254 O HOH B 21 11.285 43.509 36.271 1.00 42.48 O +HETATM 2255 O HOH B 22 8.175 25.108 -8.946 1.00 35.79 O +HETATM 2256 O HOH B 25 7.301 19.115 31.011 1.00 42.36 O +HETATM 2257 O HOH B 26 -4.152 36.952 9.891 1.00 15.26 O +HETATM 2258 O HOH B 29 0.959 28.283 6.477 1.00 22.31 O +HETATM 2259 O HOH B 34 -4.097 15.457 11.573 1.00 44.84 O +HETATM 2260 O HOH B 37 -1.292 33.473 16.161 1.00 30.14 O +HETATM 2261 O HOH B 39 -3.394 23.182 10.744 1.00 26.33 O +HETATM 2262 O HOH B 42 11.392 30.068 -12.453 1.00 41.27 O +HETATM 2263 O HOH B 43 -9.295 47.466 6.660 1.00 46.70 O +HETATM 2264 O HOH B 45 13.430 39.691 35.472 1.00 40.19 O +HETATM 2265 O HOH B 48 14.334 29.072 -1.391 1.00 29.40 O +HETATM 2266 O HOH B 49 -8.219 31.888 -2.339 1.00 18.70 O +HETATM 2267 O HOH B 50 -3.426 27.815 8.892 1.00 22.11 O +HETATM 2268 O HOH B 52 19.918 34.486 7.533 1.00 41.56 O +HETATM 2269 O HOH B 54 7.109 21.001 -8.962 1.00 30.88 O +HETATM 2270 O HOH B 56 -13.624 37.029 0.567 1.00 31.43 O +HETATM 2271 O HOH B 58 5.964 23.260 31.693 1.00 26.08 O +HETATM 2272 O HOH B 61 6.556 50.890 20.329 1.00 31.04 O +HETATM 2273 O HOH B 62 -2.311 16.987 -2.781 1.00 38.71 O +HETATM 2274 O HOH B 65 13.666 48.413 19.529 1.00 45.05 O +HETATM 2275 O HOH B 67 16.753 25.627 38.041 1.00 28.11 O +HETATM 2276 O HOH B 68 -10.454 29.591 9.460 1.00 15.93 O +HETATM 2277 O HOH B 69 -7.088 50.805 6.994 1.00 39.39 O +HETATM 2278 O HOH B 70 -13.396 41.765 7.341 1.00 41.83 O +HETATM 2279 O HOH B 71 0.346 20.143 19.475 1.00 26.39 O +HETATM 2280 O HOH B 72 17.772 46.064 32.051 1.00 25.69 O +HETATM 2281 O HOH B 73 -8.582 27.022 2.807 1.00 17.36 O +HETATM 2282 O HOH B 74 -7.634 29.242 1.620 1.00 16.94 O +HETATM 2283 O HOH B 78 0.610 27.806 -9.634 1.00 20.87 O +HETATM 2284 O HOH B 82 -9.108 23.280 -6.301 1.00 26.30 O +HETATM 2285 O HOH B 86 2.068 47.390 -5.594 1.00 33.91 O +HETATM 2286 O HOH B 88 -1.571 25.319 3.910 1.00 22.70 O +HETATM 2287 O HOH B 89 15.990 36.062 12.793 1.00 32.51 O +HETATM 2288 O HOH B 90 8.331 37.094 36.051 1.00 43.49 O +HETATM 2289 O HOH B 91 16.975 40.247 4.169 1.00 29.11 O +HETATM 2290 O HOH B 94 22.952 24.202 19.582 1.00 51.75 O +HETATM 2291 O HOH B 95 20.988 31.648 9.742 1.00 35.07 O +HETATM 2292 O HOH B 97 24.373 28.354 21.989 1.00 55.82 O +HETATM 2293 O HOH B 100 -7.142 46.457 -13.274 1.00 46.57 O +HETATM 2294 O HOH B 102 10.137 27.202 17.154 1.00 32.01 O +HETATM 2295 O HOH B 105 8.599 25.120 -1.787 1.00 27.16 O +HETATM 2296 O HOH B 109 10.384 35.794 37.952 1.00 48.00 O +HETATM 2297 O HOH B 110 12.761 27.181 -7.213 1.00 39.11 O +HETATM 2298 O HOH B 113 22.308 38.078 29.522 1.00 50.01 O +HETATM 2299 O HOH B 116 0.272 44.540 18.051 1.00 42.56 O +HETATM 2300 O HOH B 118 14.979 44.905 20.129 1.00 46.14 O +HETATM 2301 O HOH B 122 7.730 52.351 -1.592 1.00 39.00 O +HETATM 2302 O HOH B 126 -4.576 22.588 18.240 1.00 40.84 O +HETATM 2303 O HOH B 127 17.576 45.365 20.358 1.00 45.97 O +HETATM 2304 O HOH B 128 0.033 20.837 12.619 1.00 24.17 O +HETATM 2305 O HOH B 131 -4.342 19.056 -3.031 1.00 33.16 O +HETATM 2306 O HOH B 132 -5.283 39.377 -12.936 1.00 46.96 O +HETATM 2307 O HOH B 133 10.719 27.969 14.829 1.00 31.92 O +HETATM 2308 O HOH B 141 1.743 21.982 21.166 1.00 29.38 O +HETATM 2309 O HOH B 143 19.874 45.714 34.276 1.00 38.92 O +HETATM 2310 O HOH B 145 -3.089 35.180 16.908 1.00 37.83 O +HETATM 2311 O HOH B 146 16.763 48.097 21.616 1.00 50.47 O +HETATM 2312 O HOH B 151 7.906 26.159 1.402 1.00 26.50 O +HETATM 2313 O HOH B 153 17.377 44.693 34.676 1.00 36.24 O +HETATM 2314 O HOH B 157 2.039 50.179 22.409 1.00 34.60 O +HETATM 2315 O HOH B 158 10.484 23.271 -2.090 1.00 39.33 O +HETATM 2316 O HOH B 161 20.818 33.110 22.172 1.00 35.52 O +HETATM 2317 O HOH B 162 11.096 21.807 1.864 1.00 38.27 O +HETATM 2318 O HOH B 168 15.546 40.244 12.485 1.00 43.37 O +HETATM 2319 O HOH B 169 3.864 33.021 -9.742 1.00 33.30 O +HETATM 2320 O HOH B 170 -17.090 21.433 4.406 1.00 36.32 O +HETATM 2321 O HOH B 171 9.688 33.513 -10.988 1.00 40.72 O +HETATM 2322 O HOH B 173 6.475 32.958 -9.419 1.00 31.49 O +HETATM 2323 O HOH B 176 4.278 11.805 8.252 1.00 34.68 O +HETATM 2324 O HOH B 177 6.414 35.543 -13.094 1.00 36.17 O +HETATM 2325 O HOH B 178 18.377 42.510 16.901 1.00 52.18 O +HETATM 2326 O HOH B 179 11.386 46.004 3.542 1.00 42.68 O +HETATM 2327 O HOH B 180 -10.203 26.483 11.407 1.00 41.81 O +HETATM 2328 O HOH B 182 3.738 20.490 25.448 1.00 36.41 O +HETATM 2329 O HOH B 183 -0.601 47.102 -6.775 1.00 23.98 O +HETATM 2330 O HOH B 185 10.331 35.393 -12.780 1.00 43.36 O +HETATM 2331 O HOH B 189 24.787 26.882 19.222 1.00 43.21 O +HETATM 2332 O HOH B 190 3.060 34.224 -11.852 1.00 35.50 O +HETATM 2333 O HOH B 191 9.670 24.008 2.269 1.00 36.89 O +HETATM 2334 O HOH B 192 3.190 10.251 5.966 1.00 39.98 O +HETATM 2335 O HOH B 193 22.511 44.965 33.751 1.00 31.25 O +HETATM 2336 O HOH B 196 -3.980 28.797 -9.175 1.00 22.92 O +HETATM 2337 O HOH B 197 -3.740 19.126 12.851 1.00 36.91 O +HETATM 2338 O HOH B 198 15.805 44.819 2.815 1.00 33.47 O +HETATM 2339 O HOH B 199 12.511 23.733 35.025 1.00 41.40 O +HETATM 2340 O HOH B 202 -7.429 38.769 7.985 1.00 19.27 O +HETATM 2341 O HOH B 211 -6.271 36.517 11.677 1.00 17.04 O +HETATM 2342 O HOH B 214 -8.398 37.454 10.220 1.00 29.19 O +HETATM 2343 O HOH B 219 -1.299 46.460 17.185 1.00 33.96 O +HETATM 2344 O HOH B 223 -11.008 39.127 -9.077 1.00 35.73 O +HETATM 2345 O HOH B 226 19.315 25.255 9.976 1.00 38.22 O +HETATM 2346 O HOH B 227 22.691 26.458 30.272 1.00 26.31 O +HETATM 2347 O HOH B 229 11.303 48.199 15.342 1.00 28.61 O +HETATM 2348 O HOH B 231 13.421 18.557 24.160 1.00 22.37 O +ATOM 2349 N GLY B 408 25.091 26.526 26.006 1.00 51.23 N +ATOM 2350 CA GLY B 408 26.229 27.295 25.531 1.00 51.58 C +ATOM 2351 C GLY B 408 25.927 28.776 25.449 1.00 57.95 C +ATOM 2352 O GLY B 408 26.626 29.569 26.089 1.00 59.66 O +ATOM 2353 N HIS B 409 24.892 29.171 24.651 1.00 53.14 N +ATOM 2354 CA HIS B 409 24.535 30.580 24.469 1.00 52.39 C +ATOM 2355 C HIS B 409 23.044 30.943 24.299 1.00 47.97 C +ATOM 2356 O HIS B 409 22.721 32.056 23.877 1.00 48.34 O +ATOM 2357 CB HIS B 409 25.473 31.299 23.468 1.00 54.94 C +ATOM 2358 CG HIS B 409 26.106 32.533 24.060 1.00 60.28 C +ATOM 2359 CD2 HIS B 409 26.809 32.681 25.214 1.00 62.97 C +ATOM 2360 ND1 HIS B 409 25.945 33.786 23.472 1.00 62.95 N +ATOM 2361 CE1 HIS B 409 26.586 34.639 24.262 1.00 62.68 C +ATOM 2362 NE2 HIS B 409 27.118 34.022 25.324 1.00 63.08 N +ATOM 2363 N MET B 410 22.149 30.062 24.739 1.00 36.73 N +ATOM 2364 CA MET B 410 20.710 30.311 24.681 1.00 33.47 C +ATOM 2365 C MET B 410 20.200 30.920 26.009 1.00 32.61 C +ATOM 2366 O MET B 410 19.219 31.666 26.018 1.00 31.35 O +ATOM 2367 CB MET B 410 19.992 29.002 24.351 1.00 35.38 C +ATOM 2368 CG MET B 410 18.532 29.145 24.065 1.00 38.33 C +ATOM 2369 SD MET B 410 17.786 27.631 23.412 1.00 41.64 S +ATOM 2370 CE MET B 410 17.340 26.795 24.900 1.00 38.45 C +ATOM 2371 N GLU B 411 20.876 30.609 27.125 1.00 25.96 N +ATOM 2372 CA GLU B 411 20.484 31.064 28.454 1.00 23.71 C +ATOM 2373 C GLU B 411 20.972 32.483 28.761 1.00 29.62 C +ATOM 2374 O GLU B 411 22.162 32.791 28.607 1.00 30.98 O +ATOM 2375 CB GLU B 411 20.935 30.047 29.512 1.00 23.86 C +ATOM 2376 CG GLU B 411 20.297 30.228 30.876 1.00 25.11 C +ATOM 2377 CD GLU B 411 18.828 29.882 30.958 1.00 36.94 C +ATOM 2378 OE1 GLU B 411 18.398 28.951 30.239 1.00 31.26 O +ATOM 2379 OE2 GLU B 411 18.120 30.506 31.782 1.00 34.32 O1- +ATOM 2380 N LEU B 412 20.039 33.348 29.163 1.00 25.20 N +ATOM 2381 CA LEU B 412 20.324 34.739 29.500 1.00 25.23 C +ATOM 2382 C LEU B 412 20.219 34.887 31.016 1.00 31.71 C +ATOM 2383 O LEU B 412 19.526 34.101 31.662 1.00 29.07 O +ATOM 2384 CB LEU B 412 19.333 35.728 28.840 1.00 24.24 C +ATOM 2385 CG LEU B 412 19.187 35.726 27.324 1.00 27.53 C +ATOM 2386 CD1 LEU B 412 18.069 36.666 26.907 1.00 26.47 C +ATOM 2387 CD2 LEU B 412 20.489 36.109 26.632 1.00 27.89 C +ATOM 2388 N LYS B 413 20.888 35.919 31.561 1.00 29.30 N +ATOM 2389 CA LYS B 413 20.882 36.259 32.969 1.00 29.29 C +ATOM 2390 C LYS B 413 19.563 37.006 33.243 1.00 33.42 C +ATOM 2391 O LYS B 413 19.379 38.138 32.786 1.00 34.43 O +ATOM 2392 CB LYS B 413 22.114 37.127 33.308 1.00 32.06 C +ATOM 2393 CG LYS B 413 23.456 36.449 32.990 1.00 43.59 C +ATOM 2394 CD LYS B 413 24.628 37.389 33.104 1.00 57.50 C +ATOM 2395 CE LYS B 413 25.903 36.756 32.597 1.00 75.89 C +ATOM 2396 NZ LYS B 413 27.083 37.646 32.789 1.00 92.16 N1+ +ATOM 2397 N ARG B 414 18.632 36.341 33.944 1.00 28.45 N +ATOM 2398 CA ARG B 414 17.297 36.852 34.286 1.00 28.20 C +ATOM 2399 C ARG B 414 17.309 38.230 34.970 1.00 34.78 C +ATOM 2400 O ARG B 414 16.416 39.034 34.720 1.00 36.94 O +ATOM 2401 CB ARG B 414 16.546 35.805 35.117 1.00 24.14 C +ATOM 2402 CG ARG B 414 15.041 35.979 35.179 1.00 34.74 C +ATOM 2403 CD ARG B 414 14.464 34.825 35.954 1.00 37.93 C +ATOM 2404 NE ARG B 414 13.003 34.864 36.076 1.00 39.40 N +ATOM 2405 CZ ARG B 414 12.185 33.970 35.524 1.00 46.47 C +ATOM 2406 NH1 ARG B 414 12.672 32.989 34.781 1.00 28.32 N1+ +ATOM 2407 NH2 ARG B 414 10.873 34.050 35.715 1.00 36.51 N +ATOM 2408 N GLU B 415 18.325 38.502 35.801 1.00 33.22 N +ATOM 2409 CA GLU B 415 18.525 39.772 36.536 1.00 34.21 C +ATOM 2410 C GLU B 415 18.810 40.974 35.611 1.00 38.87 C +ATOM 2411 O GLU B 415 18.598 42.122 36.016 1.00 40.32 O +ATOM 2412 CB GLU B 415 19.632 39.633 37.619 1.00 35.52 C +ATOM 2413 CG GLU B 415 21.030 39.345 37.080 1.00 45.39 C +ATOM 2414 CD GLU B 415 21.395 37.895 36.802 1.00 75.14 C +ATOM 2415 OE1 GLU B 415 20.514 37.006 36.900 1.00 78.17 O +ATOM 2416 OE2 GLU B 415 22.589 37.649 36.511 1.00 69.51 O1- +ATOM 2417 N GLU B 416 19.292 40.700 34.384 1.00 33.15 N +ATOM 2418 CA GLU B 416 19.600 41.696 33.356 1.00 31.35 C +ATOM 2419 C GLU B 416 18.340 42.113 32.558 1.00 36.02 C +ATOM 2420 O GLU B 416 18.435 42.978 31.692 1.00 36.71 O +ATOM 2421 CB GLU B 416 20.713 41.190 32.424 1.00 31.55 C +ATOM 2422 CG GLU B 416 22.081 41.136 33.080 1.00 37.25 C +ATOM 2423 CD GLU B 416 23.237 40.844 32.137 1.00 50.38 C +ATOM 2424 OE1 GLU B 416 23.016 40.155 31.117 1.00 44.61 O +ATOM 2425 OE2 GLU B 416 24.375 41.268 32.440 1.00 38.73 O1- +ATOM 2426 N ILE B 417 17.166 41.536 32.890 1.00 31.24 N +ATOM 2427 CA ILE B 417 15.895 41.834 32.233 1.00 30.43 C +ATOM 2428 C ILE B 417 14.904 42.506 33.187 1.00 34.67 C +ATOM 2429 O ILE B 417 14.479 41.907 34.175 1.00 33.82 O +ATOM 2430 CB ILE B 417 15.286 40.577 31.514 1.00 32.84 C +ATOM 2431 CG1 ILE B 417 16.185 40.116 30.345 1.00 33.22 C +ATOM 2432 CG2 ILE B 417 13.846 40.849 31.001 1.00 32.68 C +ATOM 2433 CD1 ILE B 417 16.058 38.687 29.979 1.00 46.38 C +ATOM 2434 N THR B 418 14.494 43.731 32.836 1.00 31.54 N +ATOM 2435 CA THR B 418 13.478 44.491 33.556 1.00 31.40 C +ATOM 2436 C THR B 418 12.196 44.414 32.749 1.00 35.88 C +ATOM 2437 O THR B 418 12.181 44.810 31.589 1.00 36.37 O +ATOM 2438 CB THR B 418 13.908 45.954 33.779 1.00 41.47 C +ATOM 2439 CG2 THR B 418 12.916 46.732 34.664 1.00 36.19 C +ATOM 2440 OG1 THR B 418 15.200 45.962 34.383 1.00 48.00 O +ATOM 2441 N LEU B 419 11.120 43.942 33.364 1.00 32.50 N +ATOM 2442 CA LEU B 419 9.836 43.842 32.682 1.00 32.69 C +ATOM 2443 C LEU B 419 9.082 45.150 32.842 1.00 39.30 C +ATOM 2444 O LEU B 419 8.976 45.676 33.954 1.00 39.02 O +ATOM 2445 CB LEU B 419 9.021 42.649 33.208 1.00 32.36 C +ATOM 2446 CG LEU B 419 9.697 41.290 33.133 1.00 35.44 C +ATOM 2447 CD1 LEU B 419 8.879 40.261 33.849 1.00 35.40 C +ATOM 2448 CD2 LEU B 419 9.939 40.865 31.697 1.00 36.72 C +ATOM 2449 N LEU B 420 8.582 45.698 31.733 1.00 37.58 N +ATOM 2450 CA LEU B 420 7.943 47.000 31.774 1.00 37.93 C +ATOM 2451 C LEU B 420 6.438 47.049 31.633 1.00 45.74 C +ATOM 2452 O LEU B 420 5.746 47.486 32.561 1.00 46.83 O +ATOM 2453 CB LEU B 420 8.628 47.970 30.794 1.00 37.53 C +ATOM 2454 CG LEU B 420 10.138 48.156 30.962 1.00 41.90 C +ATOM 2455 CD1 LEU B 420 10.744 48.816 29.748 1.00 42.67 C +ATOM 2456 CD2 LEU B 420 10.465 48.946 32.197 1.00 43.56 C +ATOM 2457 N LYS B 421 5.939 46.663 30.461 1.00 43.59 N +ATOM 2458 CA LYS B 421 4.538 46.789 30.065 1.00 43.07 C +ATOM 2459 C LYS B 421 4.044 45.489 29.457 1.00 47.07 C +ATOM 2460 O LYS B 421 4.818 44.797 28.805 1.00 47.41 O +ATOM 2461 CB LYS B 421 4.486 47.866 28.963 1.00 44.91 C +ATOM 2462 CG LYS B 421 3.276 48.785 28.959 1.00 59.04 C +ATOM 2463 CD LYS B 421 2.948 49.364 27.548 1.00 70.18 C +ATOM 2464 CE LYS B 421 4.090 50.024 26.787 1.00 80.57 C +ATOM 2465 NZ LYS B 421 4.508 51.324 27.379 1.00 88.13 N1+ +ATOM 2466 N GLU B 422 2.749 45.191 29.598 1.00 42.93 N +ATOM 2467 CA GLU B 422 2.164 44.037 28.931 1.00 42.59 C +ATOM 2468 C GLU B 422 1.916 44.439 27.472 1.00 44.61 C +ATOM 2469 O GLU B 422 1.388 45.527 27.237 1.00 43.68 O +ATOM 2470 CB GLU B 422 0.864 43.600 29.611 1.00 44.11 C +ATOM 2471 CG GLU B 422 1.085 42.641 30.766 1.00 54.33 C +ATOM 2472 CD GLU B 422 -0.071 41.714 31.085 1.00 83.67 C +ATOM 2473 OE1 GLU B 422 -0.042 41.093 32.173 1.00 85.71 O +ATOM 2474 OE2 GLU B 422 -0.993 41.588 30.246 1.00 77.87 O1- +ATOM 2475 N LEU B 423 2.366 43.615 26.498 1.00 40.58 N +ATOM 2476 CA LEU B 423 2.188 43.908 25.065 1.00 38.36 C +ATOM 2477 C LEU B 423 0.970 43.158 24.515 1.00 68.27 C +ATOM 2478 O LEU B 423 0.111 43.767 23.887 1.00 45.61 O +ATOM 2479 CB LEU B 423 3.443 43.549 24.247 1.00 37.31 C +ATOM 2480 CG LEU B 423 4.676 44.423 24.422 1.00 40.65 C +ATOM 2481 CD1 LEU B 423 5.882 43.784 23.761 1.00 40.23 C +ATOM 2482 CD2 LEU B 423 4.467 45.811 23.853 1.00 40.28 C +ATOM 2483 N VAL B 430 0.853 35.643 27.337 1.00 41.41 N +ATOM 2484 CA VAL B 430 1.335 36.930 27.849 1.00 40.12 C +ATOM 2485 C VAL B 430 2.731 37.263 27.317 1.00 41.45 C +ATOM 2486 O VAL B 430 3.702 36.554 27.610 1.00 41.41 O +ATOM 2487 CB VAL B 430 1.275 37.054 29.401 1.00 43.35 C +ATOM 2488 CG1 VAL B 430 1.948 38.340 29.894 1.00 42.71 C +ATOM 2489 CG2 VAL B 430 -0.154 36.960 29.917 1.00 42.98 C +ATOM 2490 N VAL B 431 2.820 38.365 26.567 1.00 35.10 N +ATOM 2491 CA VAL B 431 4.077 38.924 26.058 1.00 33.43 C +ATOM 2492 C VAL B 431 4.258 40.285 26.752 1.00 36.72 C +ATOM 2493 O VAL B 431 3.294 41.038 26.884 1.00 37.47 O +ATOM 2494 CB VAL B 431 4.142 39.027 24.508 1.00 35.47 C +ATOM 2495 CG1 VAL B 431 5.486 39.574 24.052 1.00 34.54 C +ATOM 2496 CG2 VAL B 431 3.900 37.666 23.863 1.00 35.22 C +ATOM 2497 N LYS B 432 5.472 40.567 27.243 1.00 31.17 N +ATOM 2498 CA LYS B 432 5.766 41.819 27.930 1.00 28.51 C +ATOM 2499 C LYS B 432 6.899 42.549 27.262 1.00 30.28 C +ATOM 2500 O LYS B 432 7.760 41.912 26.659 1.00 29.34 O +ATOM 2501 CB LYS B 432 6.113 41.560 29.398 1.00 29.45 C +ATOM 2502 CG LYS B 432 4.915 41.176 30.231 1.00 39.41 C +ATOM 2503 CD LYS B 432 5.144 41.409 31.697 1.00 49.98 C +ATOM 2504 CE LYS B 432 3.950 40.972 32.508 1.00 57.55 C +ATOM 2505 NZ LYS B 432 4.121 41.311 33.937 1.00 67.58 N1+ +ATOM 2506 N LEU B 433 6.899 43.890 27.354 1.00 26.47 N +ATOM 2507 CA LEU B 433 7.990 44.727 26.880 1.00 25.85 C +ATOM 2508 C LEU B 433 9.013 44.776 28.021 1.00 27.83 C +ATOM 2509 O LEU B 433 8.643 44.843 29.188 1.00 25.14 O +ATOM 2510 CB LEU B 433 7.527 46.154 26.520 1.00 25.95 C +ATOM 2511 CG LEU B 433 8.648 47.212 26.263 1.00 29.67 C +ATOM 2512 CD1 LEU B 433 9.381 46.966 24.969 1.00 29.15 C +ATOM 2513 CD2 LEU B 433 8.098 48.611 26.305 1.00 30.93 C +ATOM 2514 N GLY B 434 10.286 44.742 27.668 1.00 24.74 N +ATOM 2515 CA GLY B 434 11.343 44.796 28.655 1.00 23.35 C +ATOM 2516 C GLY B 434 12.586 45.511 28.210 1.00 25.00 C +ATOM 2517 O GLY B 434 12.730 45.856 27.030 1.00 24.16 O +ATOM 2518 N LYS B 435 13.491 45.720 29.187 1.00 21.50 N +ATOM 2519 CA LYS B 435 14.806 46.323 28.988 1.00 21.57 C +ATOM 2520 C LYS B 435 15.828 45.320 29.393 1.00 28.81 C +ATOM 2521 O LYS B 435 15.813 44.856 30.528 1.00 29.03 O +ATOM 2522 CB LYS B 435 15.018 47.638 29.761 1.00 20.75 C +ATOM 2523 CG LYS B 435 14.626 48.866 28.982 1.00 30.10 C +ATOM 2524 CD LYS B 435 15.618 49.315 27.932 1.00 28.04 C +ATOM 2525 CE LYS B 435 14.998 50.518 27.233 1.00 30.13 C +ATOM 2526 NZ LYS B 435 15.685 50.841 25.940 1.00 46.84 N1+ +ATOM 2527 N TRP B 436 16.731 45.008 28.475 1.00 28.14 N +ATOM 2528 CA TRP B 436 17.806 44.057 28.696 1.00 30.03 C +ATOM 2529 C TRP B 436 19.106 44.851 28.837 1.00 34.59 C +ATOM 2530 O TRP B 436 19.468 45.573 27.902 1.00 34.05 O +ATOM 2531 CB TRP B 436 17.847 43.058 27.516 1.00 29.41 C +ATOM 2532 CG TRP B 436 18.953 42.048 27.521 1.00 31.01 C +ATOM 2533 CD1 TRP B 436 19.479 41.406 28.602 1.00 34.00 C +ATOM 2534 CD2 TRP B 436 19.506 41.407 26.368 1.00 31.78 C +ATOM 2535 CE2 TRP B 436 20.488 40.494 26.829 1.00 36.52 C +ATOM 2536 CE3 TRP B 436 19.366 41.604 24.978 1.00 33.28 C +ATOM 2537 NE1 TRP B 436 20.442 40.510 28.199 1.00 34.34 N +ATOM 2538 CZ2 TRP B 436 21.268 39.719 25.948 1.00 35.76 C +ATOM 2539 CZ3 TRP B 436 20.162 40.864 24.110 1.00 34.92 C +ATOM 2540 CH2 TRP B 436 21.082 39.916 24.594 1.00 35.54 C +ATOM 2541 N LYS B 437 19.783 44.742 30.022 1.00 31.41 N +ATOM 2542 CA LYS B 437 21.061 45.419 30.353 1.00 32.06 C +ATOM 2543 C LYS B 437 20.915 46.954 30.309 1.00 36.66 C +ATOM 2544 O LYS B 437 21.881 47.673 30.000 1.00 36.58 O +ATOM 2545 CB LYS B 437 22.208 44.968 29.401 1.00 34.61 C +ATOM 2546 CG LYS B 437 22.702 43.546 29.601 1.00 44.87 C +ATOM 2547 CD LYS B 437 23.189 42.972 28.286 1.00 54.18 C +ATOM 2548 CE LYS B 437 23.791 41.602 28.456 1.00 61.78 C +ATOM 2549 NZ LYS B 437 24.031 40.942 27.150 1.00 73.40 N1+ +ATOM 2550 N GLY B 438 19.691 47.424 30.571 1.00 32.82 N +ATOM 2551 CA GLY B 438 19.312 48.834 30.516 1.00 31.81 C +ATOM 2552 C GLY B 438 19.580 49.480 29.169 1.00 31.23 C +ATOM 2553 O GLY B 438 19.573 50.702 29.064 1.00 28.40 O +ATOM 2554 N GLN B 439 19.842 48.656 28.135 1.00 27.99 N +ATOM 2555 CA GLN B 439 20.211 49.094 26.781 1.00 27.98 C +ATOM 2556 C GLN B 439 19.240 48.645 25.693 1.00 33.72 C +ATOM 2557 O GLN B 439 18.926 49.435 24.807 1.00 34.22 O +ATOM 2558 CB GLN B 439 21.603 48.558 26.412 1.00 28.46 C +ATOM 2559 CG GLN B 439 22.719 49.120 27.248 1.00 48.19 C +ATOM 2560 CD GLN B 439 23.939 48.239 27.262 1.00 60.29 C +ATOM 2561 NE2 GLN B 439 24.199 47.629 28.405 1.00 34.17 N +ATOM 2562 OE1 GLN B 439 24.691 48.148 26.279 1.00 59.69 O +ATOM 2563 N TYR B 440 18.846 47.359 25.691 1.00 30.44 N +ATOM 2564 CA TYR B 440 18.029 46.809 24.613 1.00 29.53 C +ATOM 2565 C TYR B 440 16.591 46.608 24.925 1.00 33.31 C +ATOM 2566 O TYR B 440 16.247 45.994 25.941 1.00 32.57 O +ATOM 2567 CB TYR B 440 18.641 45.514 24.061 1.00 30.29 C +ATOM 2568 CG TYR B 440 20.139 45.606 23.885 1.00 32.57 C +ATOM 2569 CD1 TYR B 440 20.696 46.375 22.865 1.00 34.95 C +ATOM 2570 CD2 TYR B 440 21.005 44.975 24.774 1.00 33.14 C +ATOM 2571 CE1 TYR B 440 22.079 46.499 22.723 1.00 35.47 C +ATOM 2572 CE2 TYR B 440 22.390 45.098 24.646 1.00 33.73 C +ATOM 2573 CZ TYR B 440 22.919 45.860 23.617 1.00 39.27 C +ATOM 2574 OH TYR B 440 24.271 45.975 23.469 1.00 41.75 O +ATOM 2575 N ASP B 441 15.738 47.068 23.993 1.00 30.76 N +ATOM 2576 CA ASP B 441 14.302 46.837 24.068 1.00 30.84 C +ATOM 2577 C ASP B 441 14.081 45.389 23.682 1.00 32.59 C +ATOM 2578 O ASP B 441 14.639 44.913 22.684 1.00 32.83 O +ATOM 2579 CB ASP B 441 13.532 47.762 23.115 1.00 33.58 C +ATOM 2580 CG ASP B 441 13.676 49.212 23.478 1.00 44.18 C +ATOM 2581 OD1 ASP B 441 13.124 49.617 24.535 1.00 45.19 O +ATOM 2582 OD2 ASP B 441 14.382 49.935 22.741 1.00 46.46 O1- +ATOM 2583 N VAL B 442 13.324 44.670 24.505 1.00 27.31 N +ATOM 2584 CA VAL B 442 13.055 43.261 24.254 1.00 25.50 C +ATOM 2585 C VAL B 442 11.583 42.971 24.431 1.00 27.80 C +ATOM 2586 O VAL B 442 10.880 43.699 25.141 1.00 26.37 O +ATOM 2587 CB VAL B 442 13.931 42.292 25.118 1.00 28.34 C +ATOM 2588 CG1 VAL B 442 15.417 42.400 24.774 1.00 28.41 C +ATOM 2589 CG2 VAL B 442 13.690 42.479 26.621 1.00 27.70 C +ATOM 2590 N ALA B 443 11.124 41.887 23.801 1.00 23.58 N +ATOM 2591 CA ALA B 443 9.776 41.364 24.010 1.00 22.90 C +ATOM 2592 C ALA B 443 10.050 40.065 24.768 1.00 25.01 C +ATOM 2593 O ALA B 443 11.046 39.395 24.491 1.00 22.74 O +ATOM 2594 CB ALA B 443 9.080 41.093 22.685 1.00 23.25 C +ATOM 2595 N VAL B 444 9.265 39.790 25.799 1.00 23.33 N +ATOM 2596 CA VAL B 444 9.455 38.630 26.682 1.00 23.82 C +ATOM 2597 C VAL B 444 8.155 37.833 26.778 1.00 29.13 C +ATOM 2598 O VAL B 444 7.166 38.337 27.332 1.00 28.98 O +ATOM 2599 CB VAL B 444 9.944 39.050 28.099 1.00 27.01 C +ATOM 2600 CG1 VAL B 444 10.337 37.824 28.919 1.00 26.47 C +ATOM 2601 CG2 VAL B 444 11.099 40.059 28.031 1.00 26.23 C +ATOM 2602 N LYS B 445 8.156 36.604 26.224 1.00 25.86 N +ATOM 2603 CA LYS B 445 7.000 35.710 26.278 1.00 25.77 C +ATOM 2604 C LYS B 445 7.084 34.883 27.563 1.00 30.78 C +ATOM 2605 O LYS B 445 8.131 34.276 27.860 1.00 29.00 O +ATOM 2606 CB LYS B 445 6.935 34.816 25.042 1.00 27.72 C +ATOM 2607 CG LYS B 445 5.601 34.135 24.847 1.00 32.40 C +ATOM 2608 CD LYS B 445 5.613 33.161 23.668 1.00 35.60 C +ATOM 2609 CE LYS B 445 4.232 32.629 23.369 1.00 49.48 C +ATOM 2610 NZ LYS B 445 3.792 31.549 24.295 1.00 59.64 N1+ +ATOM 2611 N MET B 446 5.988 34.912 28.348 1.00 29.14 N +ATOM 2612 CA MET B 446 5.896 34.168 29.604 1.00 30.28 C +ATOM 2613 C MET B 446 5.312 32.796 29.337 1.00 36.40 C +ATOM 2614 O MET B 446 4.205 32.694 28.784 1.00 35.81 O +ATOM 2615 CB MET B 446 5.014 34.892 30.636 1.00 33.17 C +ATOM 2616 CG MET B 446 5.369 36.337 30.852 1.00 37.87 C +ATOM 2617 SD MET B 446 7.056 36.562 31.455 1.00 43.17 S +ATOM 2618 CE MET B 446 7.248 38.236 31.125 1.00 40.55 C +ATOM 2619 N ILE B 447 6.061 31.740 29.708 1.00 33.81 N +ATOM 2620 CA ILE B 447 5.601 30.355 29.619 1.00 33.62 C +ATOM 2621 C ILE B 447 5.293 29.877 31.040 1.00 38.57 C +ATOM 2622 O ILE B 447 6.214 29.759 31.864 1.00 37.59 O +ATOM 2623 CB ILE B 447 6.634 29.438 28.893 1.00 36.93 C +ATOM 2624 CG1 ILE B 447 7.093 30.002 27.510 1.00 36.96 C +ATOM 2625 CG2 ILE B 447 6.147 27.968 28.824 1.00 37.31 C +ATOM 2626 CD1 ILE B 447 6.007 30.213 26.431 1.00 43.86 C +ATOM 2627 N LYS B 448 4.008 29.648 31.348 1.00 37.47 N +ATOM 2628 CA LYS B 448 3.634 29.158 32.692 1.00 38.20 C +ATOM 2629 C LYS B 448 3.777 27.634 32.757 1.00 43.45 C +ATOM 2630 O LYS B 448 3.671 26.956 31.725 1.00 42.53 O +ATOM 2631 CB LYS B 448 2.202 29.564 33.077 1.00 40.47 C +ATOM 2632 CG LYS B 448 2.071 30.979 33.611 1.00 59.75 C +ATOM 2633 CD LYS B 448 1.116 31.784 32.750 1.00 70.52 C +ATOM 2634 CE LYS B 448 -0.358 31.496 32.937 1.00 80.93 C +ATOM 2635 NZ LYS B 448 -1.017 31.258 31.626 1.00 90.68 N1+ +ATOM 2636 N GLU B 449 4.014 27.099 33.967 1.00 40.96 N +ATOM 2637 CA GLU B 449 4.158 25.661 34.195 1.00 41.43 C +ATOM 2638 C GLU B 449 2.870 24.915 33.794 1.00 47.01 C +ATOM 2639 O GLU B 449 1.784 25.228 34.286 1.00 47.86 O +ATOM 2640 CB GLU B 449 4.569 25.389 35.654 1.00 42.71 C +ATOM 2641 CG GLU B 449 5.106 23.986 35.890 1.00 52.71 C +ATOM 2642 CD GLU B 449 5.659 23.693 37.271 1.00 67.79 C +ATOM 2643 OE1 GLU B 449 5.653 24.599 38.136 1.00 59.25 O +ATOM 2644 OE2 GLU B 449 6.108 22.545 37.485 1.00 59.85 O1- +ATOM 2645 N GLY B 450 3.004 24.002 32.843 1.00 42.77 N +ATOM 2646 CA GLY B 450 1.878 23.238 32.330 1.00 42.22 C +ATOM 2647 C GLY B 450 1.319 23.740 31.013 1.00 44.05 C +ATOM 2648 O GLY B 450 0.594 22.994 30.349 1.00 43.18 O +ATOM 2649 N SER B 451 1.640 24.998 30.611 1.00 38.81 N +ATOM 2650 CA SER B 451 1.153 25.549 29.328 1.00 37.47 C +ATOM 2651 C SER B 451 1.707 24.751 28.141 1.00 40.44 C +ATOM 2652 O SER B 451 1.024 24.594 27.126 1.00 40.87 O +ATOM 2653 CB SER B 451 1.488 27.030 29.190 1.00 38.49 C +ATOM 2654 OG SER B 451 2.874 27.275 29.346 1.00 44.45 O +ATOM 2655 N MET B 452 2.949 24.244 28.287 1.00 34.22 N +ATOM 2656 CA MET B 452 3.632 23.369 27.334 1.00 32.73 C +ATOM 2657 C MET B 452 4.650 22.534 28.067 1.00 33.79 C +ATOM 2658 O MET B 452 5.043 22.892 29.181 1.00 34.17 O +ATOM 2659 CB MET B 452 4.238 24.124 26.129 1.00 35.10 C +ATOM 2660 CG MET B 452 5.551 24.821 26.401 1.00 39.75 C +ATOM 2661 SD MET B 452 6.083 25.904 25.045 1.00 45.74 S +ATOM 2662 CE MET B 452 6.211 24.775 23.719 1.00 42.45 C +ATOM 2663 N SER B 453 5.059 21.406 27.463 1.00 28.38 N +ATOM 2664 CA SER B 453 6.069 20.548 28.051 1.00 26.47 C +ATOM 2665 C SER B 453 7.422 21.262 27.963 1.00 27.69 C +ATOM 2666 O SER B 453 7.653 22.070 27.048 1.00 25.80 O +ATOM 2667 CB SER B 453 6.099 19.177 27.375 1.00 27.75 C +ATOM 2668 OG SER B 453 7.027 19.086 26.306 1.00 32.33 O +ATOM 2669 N GLU B 454 8.301 20.981 28.938 1.00 23.81 N +ATOM 2670 CA GLU B 454 9.634 21.573 28.977 1.00 22.84 C +ATOM 2671 C GLU B 454 10.471 21.072 27.781 1.00 25.32 C +ATOM 2672 O GLU B 454 11.242 21.847 27.215 1.00 26.47 O +ATOM 2673 CB GLU B 454 10.298 21.296 30.333 1.00 23.51 C +ATOM 2674 CG GLU B 454 9.708 22.119 31.455 1.00 29.78 C +ATOM 2675 CD GLU B 454 10.408 22.066 32.798 1.00 49.19 C +ATOM 2676 OE1 GLU B 454 11.521 21.495 32.901 1.00 46.09 O +ATOM 2677 OE2 GLU B 454 9.841 22.642 33.751 1.00 40.88 O1- +ATOM 2678 N ASP B 455 10.260 19.807 27.366 1.00 19.95 N +ATOM 2679 CA ASP B 455 10.910 19.211 26.195 1.00 19.42 C +ATOM 2680 C ASP B 455 10.502 19.975 24.929 1.00 25.05 C +ATOM 2681 O ASP B 455 11.369 20.342 24.145 1.00 24.52 O +ATOM 2682 CB ASP B 455 10.541 17.719 26.066 1.00 19.89 C +ATOM 2683 CG ASP B 455 11.489 16.748 26.759 1.00 30.18 C +ATOM 2684 OD1 ASP B 455 12.279 17.199 27.646 1.00 25.68 O +ATOM 2685 OD2 ASP B 455 11.453 15.527 26.415 1.00 35.67 O1- +ATOM 2686 N GLU B 456 9.188 20.260 24.765 1.00 23.42 N +ATOM 2687 CA GLU B 456 8.652 21.005 23.615 1.00 24.21 C +ATOM 2688 C GLU B 456 9.198 22.427 23.570 1.00 27.42 C +ATOM 2689 O GLU B 456 9.609 22.883 22.516 1.00 26.09 O +ATOM 2690 CB GLU B 456 7.117 20.990 23.606 1.00 25.76 C +ATOM 2691 CG GLU B 456 6.515 21.386 22.264 1.00 37.15 C +ATOM 2692 CD GLU B 456 5.008 21.273 22.135 1.00 59.97 C +ATOM 2693 OE1 GLU B 456 4.359 20.730 23.056 1.00 52.85 O +ATOM 2694 OE2 GLU B 456 4.475 21.707 21.091 1.00 62.75 O1- +ATOM 2695 N PHE B 457 9.223 23.099 24.725 1.00 25.24 N +ATOM 2696 CA PHE B 457 9.769 24.436 24.913 1.00 25.19 C +ATOM 2697 C PHE B 457 11.250 24.498 24.457 1.00 25.02 C +ATOM 2698 O PHE B 457 11.626 25.390 23.686 1.00 23.54 O +ATOM 2699 CB PHE B 457 9.635 24.858 26.397 1.00 27.87 C +ATOM 2700 CG PHE B 457 10.551 26.021 26.719 1.00 30.54 C +ATOM 2701 CD1 PHE B 457 10.234 27.320 26.307 1.00 35.69 C +ATOM 2702 CD2 PHE B 457 11.770 25.811 27.352 1.00 32.70 C +ATOM 2703 CE1 PHE B 457 11.111 28.391 26.554 1.00 37.31 C +ATOM 2704 CE2 PHE B 457 12.656 26.873 27.570 1.00 36.50 C +ATOM 2705 CZ PHE B 457 12.325 28.152 27.162 1.00 35.47 C +ATOM 2706 N PHE B 458 12.088 23.555 24.954 1.00 19.00 N +ATOM 2707 CA PHE B 458 13.507 23.487 24.591 1.00 16.40 C +ATOM 2708 C PHE B 458 13.702 23.316 23.081 1.00 21.70 C +ATOM 2709 O PHE B 458 14.554 23.968 22.499 1.00 24.56 O +ATOM 2710 CB PHE B 458 14.240 22.356 25.376 1.00 16.58 C +ATOM 2711 CG PHE B 458 15.704 22.261 24.997 1.00 15.48 C +ATOM 2712 CD1 PHE B 458 16.648 23.108 25.579 1.00 14.97 C +ATOM 2713 CD2 PHE B 458 16.123 21.406 23.977 1.00 15.69 C +ATOM 2714 CE1 PHE B 458 17.990 23.065 25.192 1.00 15.45 C +ATOM 2715 CE2 PHE B 458 17.462 21.383 23.572 1.00 17.86 C +ATOM 2716 CZ PHE B 458 18.391 22.198 24.200 1.00 15.23 C +ATOM 2717 N GLN B 459 12.945 22.415 22.458 1.00 18.92 N +ATOM 2718 CA GLN B 459 13.045 22.123 21.024 1.00 19.94 C +ATOM 2719 C GLN B 459 12.635 23.343 20.198 1.00 24.01 C +ATOM 2720 O GLN B 459 13.308 23.707 19.227 1.00 22.42 O +ATOM 2721 CB GLN B 459 12.149 20.901 20.668 1.00 21.75 C +ATOM 2722 CG GLN B 459 12.241 20.448 19.198 1.00 43.92 C +ATOM 2723 CD GLN B 459 13.658 20.133 18.770 1.00 63.08 C +ATOM 2724 NE2 GLN B 459 14.081 20.762 17.691 1.00 59.52 N +ATOM 2725 OE1 GLN B 459 14.389 19.358 19.413 1.00 52.38 O +ATOM 2726 N GLU B 460 11.522 23.965 20.609 1.00 21.34 N +ATOM 2727 CA GLU B 460 10.960 25.141 19.983 1.00 21.37 C +ATOM 2728 C GLU B 460 11.886 26.348 20.079 1.00 25.66 C +ATOM 2729 O GLU B 460 12.081 27.035 19.067 1.00 24.23 O +ATOM 2730 CB GLU B 460 9.522 25.374 20.475 1.00 23.02 C +ATOM 2731 CG GLU B 460 8.567 24.883 19.406 1.00 39.20 C +ATOM 2732 CD GLU B 460 7.246 24.259 19.786 1.00 66.95 C +ATOM 2733 OE1 GLU B 460 6.449 24.905 20.505 1.00 46.23 O +ATOM 2734 OE2 GLU B 460 6.927 23.210 19.186 1.00 71.38 O1- +ATOM 2735 N ALA B 461 12.567 26.528 21.245 1.00 23.32 N +ATOM 2736 CA ALA B 461 13.538 27.632 21.424 1.00 22.58 C +ATOM 2737 C ALA B 461 14.778 27.428 20.550 1.00 26.62 C +ATOM 2738 O ALA B 461 15.244 28.374 19.920 1.00 27.43 O +ATOM 2739 CB ALA B 461 13.938 27.744 22.877 1.00 22.66 C +ATOM 2740 N GLN B 462 15.297 26.174 20.510 1.00 23.72 N +ATOM 2741 CA GLN B 462 16.470 25.778 19.730 1.00 23.55 C +ATOM 2742 C GLN B 462 16.248 26.000 18.220 1.00 26.62 C +ATOM 2743 O GLN B 462 17.140 26.472 17.514 1.00 26.60 O +ATOM 2744 CB GLN B 462 16.866 24.313 20.060 1.00 25.03 C +ATOM 2745 CG GLN B 462 18.006 24.214 21.087 1.00 46.38 C +ATOM 2746 CD GLN B 462 19.075 23.182 20.808 1.00 77.47 C +ATOM 2747 NE2 GLN B 462 20.306 23.661 20.752 1.00 72.94 N +ATOM 2748 OE1 GLN B 462 18.855 21.950 20.867 1.00 73.33 O +ATOM 2749 N THR B 463 15.051 25.669 17.738 1.00 24.22 N +ATOM 2750 CA THR B 463 14.663 25.868 16.340 1.00 24.78 C +ATOM 2751 C THR B 463 14.597 27.369 15.987 1.00 29.29 C +ATOM 2752 O THR B 463 15.152 27.782 14.965 1.00 30.07 O +ATOM 2753 CB THR B 463 13.346 25.156 16.053 1.00 24.99 C +ATOM 2754 CG2 THR B 463 12.933 25.263 14.576 1.00 21.48 C +ATOM 2755 OG1 THR B 463 13.525 23.794 16.402 1.00 26.05 O +ATOM 2756 N MET B 464 13.933 28.168 16.838 1.00 25.93 N +ATOM 2757 CA MET B 464 13.795 29.611 16.640 1.00 27.19 C +ATOM 2758 C MET B 464 15.150 30.286 16.572 1.00 34.01 C +ATOM 2759 O MET B 464 15.361 31.109 15.681 1.00 34.29 O +ATOM 2760 CB MET B 464 12.918 30.252 17.716 1.00 29.80 C +ATOM 2761 CG MET B 464 12.338 31.541 17.248 1.00 33.53 C +ATOM 2762 SD MET B 464 11.454 32.463 18.503 1.00 38.18 S +ATOM 2763 CE MET B 464 11.155 34.054 17.536 1.00 34.49 C +ATOM 2764 N MET B 465 16.094 29.848 17.435 1.00 31.90 N +ATOM 2765 CA MET B 465 17.491 30.296 17.486 1.00 32.69 C +ATOM 2766 C MET B 465 18.249 30.051 16.176 1.00 32.53 C +ATOM 2767 O MET B 465 18.860 30.981 15.651 1.00 32.23 O +ATOM 2768 CB MET B 465 18.191 29.596 18.656 1.00 35.97 C +ATOM 2769 CG MET B 465 19.696 29.779 18.689 1.00 40.65 C +ATOM 2770 SD MET B 465 20.426 29.202 20.239 1.00 44.72 S +ATOM 2771 CE MET B 465 21.558 30.453 20.464 1.00 41.27 C +ATOM 2772 N LYS B 466 18.222 28.812 15.678 1.00 26.98 N +ATOM 2773 CA LYS B 466 18.935 28.452 14.453 1.00 26.90 C +ATOM 2774 C LYS B 466 18.348 29.066 13.175 1.00 30.74 C +ATOM 2775 O LYS B 466 19.103 29.276 12.227 1.00 30.98 O +ATOM 2776 CB LYS B 466 19.165 26.928 14.341 1.00 28.35 C +ATOM 2777 CG LYS B 466 18.001 26.120 13.768 1.00 36.36 C +ATOM 2778 CD LYS B 466 18.215 24.628 14.006 1.00 37.78 C +ATOM 2779 CE LYS B 466 17.278 23.736 13.230 1.00 33.46 C +ATOM 2780 NZ LYS B 466 17.410 22.320 13.668 1.00 41.23 N1+ +ATOM 2781 N LEU B 467 17.019 29.330 13.133 1.00 26.68 N +ATOM 2782 CA LEU B 467 16.394 29.952 11.950 1.00 26.59 C +ATOM 2783 C LEU B 467 16.471 31.466 12.075 1.00 29.11 C +ATOM 2784 O LEU B 467 15.457 32.140 12.190 1.00 27.79 O +ATOM 2785 CB LEU B 467 14.949 29.488 11.768 1.00 26.53 C +ATOM 2786 CG LEU B 467 14.724 27.995 11.656 1.00 30.48 C +ATOM 2787 CD1 LEU B 467 13.227 27.687 11.833 1.00 31.30 C +ATOM 2788 CD2 LEU B 467 15.334 27.424 10.344 1.00 30.10 C +ATOM 2789 N SER B 468 17.701 31.975 12.117 1.00 25.78 N +ATOM 2790 CA SER B 468 18.045 33.374 12.254 1.00 26.33 C +ATOM 2791 C SER B 468 18.167 33.999 10.864 1.00 28.83 C +ATOM 2792 O SER B 468 18.952 33.541 10.037 1.00 27.84 O +ATOM 2793 CB SER B 468 19.342 33.506 13.058 1.00 30.37 C +ATOM 2794 OG SER B 468 19.973 34.769 12.938 1.00 39.88 O +ATOM 2795 N HIS B 469 17.371 35.037 10.614 1.00 24.87 N +ATOM 2796 CA HIS B 469 17.321 35.729 9.336 1.00 24.65 C +ATOM 2797 C HIS B 469 16.739 37.137 9.582 1.00 27.64 C +ATOM 2798 O HIS B 469 15.884 37.286 10.461 1.00 28.29 O +ATOM 2799 CB HIS B 469 16.440 34.918 8.329 1.00 25.10 C +ATOM 2800 CG HIS B 469 16.360 35.519 6.964 1.00 27.91 C +ATOM 2801 CD2 HIS B 469 17.187 35.366 5.899 1.00 28.69 C +ATOM 2802 ND1 HIS B 469 15.398 36.464 6.650 1.00 29.52 N +ATOM 2803 CE1 HIS B 469 15.644 36.822 5.397 1.00 27.83 C +ATOM 2804 NE2 HIS B 469 16.706 36.189 4.903 1.00 27.84 N +ATOM 2805 N PRO B 470 17.169 38.172 8.812 1.00 22.45 N +ATOM 2806 CA PRO B 470 16.616 39.527 9.020 1.00 21.30 C +ATOM 2807 C PRO B 470 15.100 39.669 8.894 1.00 26.54 C +ATOM 2808 O PRO B 470 14.538 40.642 9.407 1.00 26.21 O +ATOM 2809 CB PRO B 470 17.312 40.367 7.933 1.00 21.66 C +ATOM 2810 CG PRO B 470 18.529 39.624 7.580 1.00 25.10 C +ATOM 2811 CD PRO B 470 18.194 38.175 7.737 1.00 21.81 C +ATOM 2812 N LYS B 471 14.435 38.746 8.176 1.00 24.22 N +ATOM 2813 CA LYS B 471 12.980 38.841 7.979 1.00 23.54 C +ATOM 2814 C LYS B 471 12.205 37.895 8.894 1.00 27.56 C +ATOM 2815 O LYS B 471 10.989 37.746 8.755 1.00 26.44 O +ATOM 2816 CB LYS B 471 12.614 38.680 6.493 1.00 26.20 C +ATOM 2817 CG LYS B 471 13.385 39.617 5.542 1.00 34.36 C +ATOM 2818 CD LYS B 471 13.081 41.101 5.789 1.00 32.80 C +ATOM 2819 CE LYS B 471 13.559 42.038 4.687 1.00 41.42 C +ATOM 2820 NZ LYS B 471 15.009 42.380 4.667 1.00 59.37 N1+ +ATOM 2821 N LEU B 472 12.914 37.265 9.851 1.00 23.44 N +ATOM 2822 CA LEU B 472 12.296 36.419 10.861 1.00 22.74 C +ATOM 2823 C LEU B 472 12.539 37.077 12.191 1.00 27.73 C +ATOM 2824 O LEU B 472 13.552 37.758 12.346 1.00 28.51 O +ATOM 2825 CB LEU B 472 12.859 34.977 10.847 1.00 22.38 C +ATOM 2826 CG LEU B 472 12.734 34.207 9.524 1.00 24.81 C +ATOM 2827 CD1 LEU B 472 13.360 32.856 9.630 1.00 23.80 C +ATOM 2828 CD2 LEU B 472 11.284 34.118 9.056 1.00 25.52 C +ATOM 2829 N VAL B 473 11.607 36.919 13.143 1.00 23.53 N +ATOM 2830 CA VAL B 473 11.750 37.522 14.470 1.00 22.76 C +ATOM 2831 C VAL B 473 13.039 37.012 15.139 1.00 28.52 C +ATOM 2832 O VAL B 473 13.254 35.803 15.217 1.00 30.10 O +ATOM 2833 CB VAL B 473 10.491 37.332 15.342 1.00 25.76 C +ATOM 2834 CG1 VAL B 473 10.730 37.836 16.770 1.00 26.15 C +ATOM 2835 CG2 VAL B 473 9.287 38.037 14.717 1.00 24.56 C +ATOM 2836 N LYS B 474 13.915 37.942 15.543 1.00 24.93 N +ATOM 2837 CA LYS B 474 15.216 37.653 16.149 1.00 24.27 C +ATOM 2838 C LYS B 474 15.108 37.172 17.586 1.00 25.53 C +ATOM 2839 O LYS B 474 14.727 37.922 18.489 1.00 27.30 O +ATOM 2840 CB LYS B 474 16.200 38.837 15.983 1.00 26.98 C +ATOM 2841 CG LYS B 474 17.640 38.582 16.466 1.00 41.83 C +ATOM 2842 CD LYS B 474 18.345 37.452 15.702 1.00 57.46 C +ATOM 2843 CE LYS B 474 19.483 36.854 16.499 1.00 75.77 C +ATOM 2844 NZ LYS B 474 20.126 35.722 15.794 1.00 85.38 N1+ +ATOM 2845 N PHE B 475 15.435 35.910 17.781 1.00 19.71 N +ATOM 2846 CA PHE B 475 15.452 35.268 19.087 1.00 19.84 C +ATOM 2847 C PHE B 475 16.750 35.712 19.817 1.00 25.17 C +ATOM 2848 O PHE B 475 17.849 35.674 19.234 1.00 25.84 O +ATOM 2849 CB PHE B 475 15.389 33.728 18.890 1.00 20.90 C +ATOM 2850 CG PHE B 475 15.720 32.892 20.100 1.00 21.56 C +ATOM 2851 CD1 PHE B 475 14.714 32.438 20.946 1.00 23.02 C +ATOM 2852 CD2 PHE B 475 17.041 32.529 20.381 1.00 23.12 C +ATOM 2853 CE1 PHE B 475 15.015 31.645 22.047 1.00 23.51 C +ATOM 2854 CE2 PHE B 475 17.337 31.709 21.473 1.00 24.69 C +ATOM 2855 CZ PHE B 475 16.321 31.279 22.296 1.00 23.04 C +ATOM 2856 N TYR B 476 16.618 36.166 21.061 1.00 21.86 N +ATOM 2857 CA TYR B 476 17.779 36.575 21.859 1.00 21.69 C +ATOM 2858 C TYR B 476 18.208 35.433 22.799 1.00 24.24 C +ATOM 2859 O TYR B 476 19.381 35.094 22.858 1.00 23.02 O +ATOM 2860 CB TYR B 476 17.498 37.878 22.655 1.00 23.38 C +ATOM 2861 CG TYR B 476 17.482 39.144 21.822 1.00 25.78 C +ATOM 2862 CD1 TYR B 476 17.931 39.144 20.503 1.00 27.71 C +ATOM 2863 CD2 TYR B 476 17.030 40.346 22.357 1.00 26.34 C +ATOM 2864 CE1 TYR B 476 17.912 40.305 19.735 1.00 28.95 C +ATOM 2865 CE2 TYR B 476 17.029 41.519 21.603 1.00 26.62 C +ATOM 2866 CZ TYR B 476 17.469 41.493 20.293 1.00 31.40 C +ATOM 2867 OH TYR B 476 17.443 42.640 19.538 1.00 29.94 O +ATOM 2868 N GLY B 477 17.250 34.845 23.505 1.00 20.65 N +ATOM 2869 CA GLY B 477 17.513 33.744 24.419 1.00 20.32 C +ATOM 2870 C GLY B 477 16.342 33.442 25.318 1.00 25.98 C +ATOM 2871 O GLY B 477 15.241 33.967 25.125 1.00 25.29 O +ATOM 2872 N VAL B 478 16.590 32.622 26.327 1.00 23.98 N +ATOM 2873 CA VAL B 478 15.580 32.172 27.293 1.00 23.75 C +ATOM 2874 C VAL B 478 16.078 32.356 28.726 1.00 30.78 C +ATOM 2875 O VAL B 478 17.286 32.478 28.971 1.00 31.60 O +ATOM 2876 CB VAL B 478 15.188 30.672 27.053 1.00 26.69 C +ATOM 2877 CG1 VAL B 478 14.636 30.440 25.645 1.00 25.75 C +ATOM 2878 CG2 VAL B 478 16.365 29.718 27.353 1.00 25.59 C +ATOM 2879 N CYS B 479 15.142 32.331 29.668 1.00 28.08 N +ATOM 2880 CA CYS B 479 15.398 32.356 31.102 1.00 27.56 C +ATOM 2881 C CYS B 479 14.529 31.225 31.599 1.00 33.21 C +ATOM 2882 O CYS B 479 13.300 31.363 31.656 1.00 32.10 O +ATOM 2883 CB CYS B 479 15.018 33.697 31.712 1.00 27.95 C +ATOM 2884 SG CYS B 479 16.049 35.079 31.139 1.00 32.35 S +ATOM 2885 N SER B 480 15.172 30.048 31.802 1.00 30.87 N +ATOM 2886 CA SER B 480 14.522 28.771 32.099 1.00 31.59 C +ATOM 2887 C SER B 480 14.846 28.124 33.459 1.00 37.37 C +ATOM 2888 O SER B 480 14.472 26.971 33.678 1.00 37.57 O +ATOM 2889 CB SER B 480 14.815 27.783 30.969 1.00 34.29 C +ATOM 2890 OG SER B 480 16.206 27.512 30.863 1.00 39.85 O +ATOM 2891 N LYS B 481 15.523 28.849 34.363 1.00 34.85 N +ATOM 2892 CA LYS B 481 15.924 28.323 35.679 1.00 34.63 C +ATOM 2893 C LYS B 481 14.756 28.339 36.708 1.00 41.58 C +ATOM 2894 O LYS B 481 14.847 27.708 37.771 1.00 42.64 O +ATOM 2895 CB LYS B 481 17.176 29.040 36.222 1.00 36.35 C +ATOM 2896 CG LYS B 481 18.321 29.193 35.196 1.00 47.60 C +ATOM 2897 CD LYS B 481 19.732 29.091 35.757 1.00 51.12 C +ATOM 2898 CE LYS B 481 20.588 30.340 35.630 1.00 49.80 C +ATOM 2899 NZ LYS B 481 20.907 30.940 36.961 1.00 53.38 N1+ +ATOM 2900 N GLU B 482 13.658 29.042 36.381 1.00 36.11 N +ATOM 2901 CA GLU B 482 12.471 29.149 37.231 1.00 35.05 C +ATOM 2902 C GLU B 482 11.294 29.619 36.395 1.00 37.34 C +ATOM 2903 O GLU B 482 11.480 30.168 35.310 1.00 35.81 O +ATOM 2904 CB GLU B 482 12.695 30.125 38.406 1.00 36.57 C +ATOM 2905 CG GLU B 482 13.087 31.535 37.977 1.00 48.11 C +ATOM 2906 CD GLU B 482 13.196 32.548 39.094 1.00 63.18 C +ATOM 2907 OE1 GLU B 482 12.140 32.930 39.650 1.00 65.79 O +ATOM 2908 OE2 GLU B 482 14.329 33.002 39.373 1.00 50.94 O1- +ATOM 2909 N TYR B 483 10.090 29.426 36.920 1.00 34.88 N +ATOM 2910 CA TYR B 483 8.862 29.858 36.283 1.00 35.37 C +ATOM 2911 C TYR B 483 8.460 31.294 36.697 1.00 39.15 C +ATOM 2912 O TYR B 483 8.748 31.706 37.820 1.00 39.19 O +ATOM 2913 CB TYR B 483 7.743 28.850 36.541 1.00 36.47 C +ATOM 2914 CG TYR B 483 7.794 27.663 35.604 1.00 38.57 C +ATOM 2915 CD1 TYR B 483 7.303 27.754 34.301 1.00 39.74 C +ATOM 2916 CD2 TYR B 483 8.347 26.449 36.011 1.00 39.58 C +ATOM 2917 CE1 TYR B 483 7.354 26.666 33.430 1.00 39.30 C +ATOM 2918 CE2 TYR B 483 8.396 25.350 35.151 1.00 40.45 C +ATOM 2919 CZ TYR B 483 7.889 25.462 33.864 1.00 45.52 C +ATOM 2920 OH TYR B 483 7.921 24.382 33.023 1.00 41.13 O +ATOM 2921 N PRO B 484 7.803 32.082 35.813 1.00 35.94 N +ATOM 2922 CA PRO B 484 7.476 31.762 34.406 1.00 33.85 C +ATOM 2923 C PRO B 484 8.765 31.685 33.588 1.00 33.42 C +ATOM 2924 O PRO B 484 9.739 32.364 33.903 1.00 31.78 O +ATOM 2925 CB PRO B 484 6.555 32.920 33.986 1.00 34.97 C +ATOM 2926 CG PRO B 484 6.976 34.082 34.864 1.00 39.55 C +ATOM 2927 CD PRO B 484 7.412 33.473 36.168 1.00 36.32 C +ATOM 2928 N ILE B 485 8.801 30.793 32.602 1.00 28.71 N +ATOM 2929 CA ILE B 485 9.963 30.689 31.735 1.00 27.24 C +ATOM 2930 C ILE B 485 9.870 31.852 30.730 1.00 30.07 C +ATOM 2931 O ILE B 485 8.778 32.177 30.278 1.00 29.79 O +ATOM 2932 CB ILE B 485 10.079 29.295 31.061 1.00 29.64 C +ATOM 2933 CG1 ILE B 485 10.457 28.205 32.094 1.00 30.10 C +ATOM 2934 CG2 ILE B 485 11.114 29.325 29.951 1.00 29.15 C +ATOM 2935 CD1 ILE B 485 10.375 26.718 31.563 1.00 34.92 C +ATOM 2936 N TYR B 486 11.003 32.509 30.441 1.00 26.42 N +ATOM 2937 CA TYR B 486 11.070 33.614 29.491 1.00 25.00 C +ATOM 2938 C TYR B 486 11.585 33.127 28.163 1.00 26.41 C +ATOM 2939 O TYR B 486 12.528 32.352 28.134 1.00 26.81 O +ATOM 2940 CB TYR B 486 12.072 34.708 29.957 1.00 25.70 C +ATOM 2941 CG TYR B 486 11.777 35.488 31.226 1.00 26.50 C +ATOM 2942 CD1 TYR B 486 10.563 35.341 31.899 1.00 27.65 C +ATOM 2943 CD2 TYR B 486 12.691 36.420 31.721 1.00 26.00 C +ATOM 2944 CE1 TYR B 486 10.287 36.065 33.056 1.00 28.73 C +ATOM 2945 CE2 TYR B 486 12.422 37.155 32.871 1.00 26.32 C +ATOM 2946 CZ TYR B 486 11.219 36.974 33.539 1.00 35.35 C +ATOM 2947 OH TYR B 486 10.957 37.693 34.685 1.00 36.55 O +ATOM 2948 N ILE B 487 11.008 33.617 27.078 1.00 23.39 N +ATOM 2949 CA ILE B 487 11.522 33.487 25.712 1.00 24.12 C +ATOM 2950 C ILE B 487 11.718 34.961 25.355 1.00 24.48 C +ATOM 2951 O ILE B 487 10.755 35.733 25.397 1.00 21.34 O +ATOM 2952 CB ILE B 487 10.626 32.766 24.662 1.00 27.12 C +ATOM 2953 CG1 ILE B 487 10.200 31.397 25.147 1.00 28.73 C +ATOM 2954 CG2 ILE B 487 11.349 32.669 23.305 1.00 26.93 C +ATOM 2955 CD1 ILE B 487 8.985 30.934 24.475 1.00 46.08 C +ATOM 2956 N VAL B 488 12.960 35.349 25.069 1.00 19.64 N +ATOM 2957 CA VAL B 488 13.305 36.736 24.791 1.00 18.22 C +ATOM 2958 C VAL B 488 13.633 36.929 23.335 1.00 22.44 C +ATOM 2959 O VAL B 488 14.449 36.199 22.768 1.00 20.29 O +ATOM 2960 CB VAL B 488 14.455 37.246 25.727 1.00 21.52 C +ATOM 2961 CG1 VAL B 488 14.716 38.734 25.540 1.00 20.92 C +ATOM 2962 CG2 VAL B 488 14.166 36.934 27.194 1.00 21.39 C +ATOM 2963 N THR B 489 13.019 37.953 22.735 1.00 21.62 N +ATOM 2964 CA THR B 489 13.293 38.318 21.342 1.00 22.30 C +ATOM 2965 C THR B 489 13.518 39.814 21.262 1.00 26.42 C +ATOM 2966 O THR B 489 13.309 40.535 22.236 1.00 25.19 O +ATOM 2967 CB THR B 489 12.127 37.909 20.381 1.00 27.38 C +ATOM 2968 CG2 THR B 489 11.752 36.426 20.466 1.00 23.31 C +ATOM 2969 OG1 THR B 489 10.990 38.748 20.604 1.00 26.84 O +ATOM 2970 N GLU B 490 13.848 40.285 20.062 1.00 24.33 N +ATOM 2971 CA GLU B 490 13.937 41.699 19.733 1.00 24.04 C +ATOM 2972 C GLU B 490 12.537 42.317 19.919 1.00 28.94 C +ATOM 2973 O GLU B 490 11.526 41.597 19.817 1.00 29.14 O +ATOM 2974 CB GLU B 490 14.360 41.863 18.263 1.00 25.14 C +ATOM 2975 CG GLU B 490 13.411 41.203 17.259 1.00 31.23 C +ATOM 2976 CD GLU B 490 13.737 41.394 15.793 1.00 51.38 C +ATOM 2977 OE1 GLU B 490 14.477 42.343 15.454 1.00 48.23 O +ATOM 2978 OE2 GLU B 490 13.286 40.557 14.982 1.00 55.75 O1- +ATOM 2979 N TYR B 491 12.469 43.635 20.181 1.00 24.66 N +ATOM 2980 CA TYR B 491 11.177 44.288 20.298 1.00 23.31 C +ATOM 2981 C TYR B 491 10.879 44.947 18.976 1.00 29.34 C +ATOM 2982 O TYR B 491 11.665 45.775 18.506 1.00 30.52 O +ATOM 2983 CB TYR B 491 11.153 45.304 21.451 1.00 23.80 C +ATOM 2984 CG TYR B 491 9.907 46.168 21.447 1.00 21.70 C +ATOM 2985 CD1 TYR B 491 8.644 45.609 21.652 1.00 21.95 C +ATOM 2986 CD2 TYR B 491 9.986 47.536 21.199 1.00 20.32 C +ATOM 2987 CE1 TYR B 491 7.494 46.392 21.616 1.00 18.98 C +ATOM 2988 CE2 TYR B 491 8.842 48.328 21.167 1.00 20.22 C +ATOM 2989 CZ TYR B 491 7.600 47.748 21.371 1.00 23.02 C +ATOM 2990 OH TYR B 491 6.472 48.513 21.373 1.00 24.97 O +ATOM 2991 N ILE B 492 9.768 44.551 18.349 1.00 27.22 N +ATOM 2992 CA ILE B 492 9.379 45.085 17.048 1.00 26.73 C +ATOM 2993 C ILE B 492 8.325 46.132 17.299 1.00 30.24 C +ATOM 2994 O ILE B 492 7.240 45.798 17.753 1.00 31.18 O +ATOM 2995 CB ILE B 492 9.025 43.939 16.052 1.00 29.07 C +ATOM 2996 CG1 ILE B 492 10.171 42.883 16.044 1.00 28.65 C +ATOM 2997 CG2 ILE B 492 8.812 44.488 14.648 1.00 27.25 C +ATOM 2998 CD1 ILE B 492 9.927 41.609 15.256 1.00 21.17 C +ATOM 2999 N SER B 493 8.702 47.411 17.106 1.00 27.15 N +ATOM 3000 CA SER B 493 7.931 48.617 17.464 1.00 27.54 C +ATOM 3001 C SER B 493 6.520 48.819 16.971 1.00 32.05 C +ATOM 3002 O SER B 493 5.713 49.336 17.737 1.00 32.63 O +ATOM 3003 CB SER B 493 8.749 49.896 17.299 1.00 29.40 C +ATOM 3004 OG SER B 493 9.100 50.176 15.953 1.00 38.00 O +ATOM 3005 N ASN B 494 6.208 48.458 15.722 1.00 28.40 N +ATOM 3006 CA ASN B 494 4.860 48.694 15.195 1.00 28.11 C +ATOM 3007 C ASN B 494 3.822 47.602 15.432 1.00 29.38 C +ATOM 3008 O ASN B 494 2.673 47.726 14.999 1.00 28.64 O +ATOM 3009 CB ASN B 494 4.911 49.171 13.750 1.00 28.18 C +ATOM 3010 CG ASN B 494 5.185 50.642 13.657 1.00 38.53 C +ATOM 3011 ND2 ASN B 494 6.075 51.031 12.768 1.00 31.40 N +ATOM 3012 OD1 ASN B 494 4.585 51.447 14.360 1.00 37.94 O +ATOM 3013 N GLY B 495 4.217 46.576 16.159 1.00 25.03 N +ATOM 3014 CA GLY B 495 3.312 45.492 16.492 1.00 26.13 C +ATOM 3015 C GLY B 495 2.839 44.630 15.340 1.00 30.41 C +ATOM 3016 O GLY B 495 3.476 44.546 14.291 1.00 29.62 O +ATOM 3017 N CYS B 496 1.725 43.975 15.569 1.00 29.35 N +ATOM 3018 CA CYS B 496 1.064 43.037 14.686 1.00 31.51 C +ATOM 3019 C CYS B 496 0.680 43.661 13.350 1.00 32.56 C +ATOM 3020 O CYS B 496 0.049 44.727 13.321 1.00 32.48 O +ATOM 3021 CB CYS B 496 -0.146 42.437 15.396 1.00 34.43 C +ATOM 3022 SG CYS B 496 -1.042 41.217 14.410 1.00 40.27 S +ATOM 3023 N LEU B 497 1.057 42.981 12.235 1.00 26.62 N +ATOM 3024 CA LEU B 497 0.750 43.410 10.872 1.00 24.32 C +ATOM 3025 C LEU B 497 -0.760 43.577 10.637 1.00 26.06 C +ATOM 3026 O LEU B 497 -1.165 44.563 10.023 1.00 25.85 O +ATOM 3027 CB LEU B 497 1.369 42.424 9.868 1.00 23.46 C +ATOM 3028 CG LEU B 497 1.028 42.628 8.379 1.00 25.93 C +ATOM 3029 CD1 LEU B 497 1.566 43.965 7.844 1.00 24.23 C +ATOM 3030 CD2 LEU B 497 1.482 41.437 7.533 1.00 25.61 C +ATOM 3031 N LEU B 498 -1.578 42.634 11.138 1.00 22.64 N +ATOM 3032 CA LEU B 498 -3.033 42.683 10.973 1.00 24.00 C +ATOM 3033 C LEU B 498 -3.644 43.974 11.556 1.00 31.71 C +ATOM 3034 O LEU B 498 -4.331 44.708 10.839 1.00 31.96 O +ATOM 3035 CB LEU B 498 -3.698 41.428 11.543 1.00 23.76 C +ATOM 3036 CG LEU B 498 -5.166 41.220 11.202 1.00 28.05 C +ATOM 3037 CD1 LEU B 498 -5.416 41.194 9.670 1.00 26.17 C +ATOM 3038 CD2 LEU B 498 -5.708 39.963 11.897 1.00 30.10 C +ATOM 3039 N ASN B 499 -3.329 44.283 12.822 1.00 29.44 N +ATOM 3040 CA ASN B 499 -3.750 45.520 13.485 1.00 28.95 C +ATOM 3041 C ASN B 499 -3.209 46.760 12.740 1.00 31.46 C +ATOM 3042 O ASN B 499 -3.950 47.718 12.554 1.00 30.65 O +ATOM 3043 CB ASN B 499 -3.254 45.539 14.919 1.00 31.08 C +ATOM 3044 CG ASN B 499 -3.773 44.412 15.773 1.00 51.81 C +ATOM 3045 ND2 ASN B 499 -4.488 44.773 16.827 1.00 35.66 N +ATOM 3046 OD1 ASN B 499 -3.483 43.229 15.543 1.00 51.61 O +ATOM 3047 N TYR B 500 -1.944 46.721 12.276 1.00 27.02 N +ATOM 3048 CA TYR B 500 -1.338 47.828 11.543 1.00 26.15 C +ATOM 3049 C TYR B 500 -2.100 48.126 10.252 1.00 30.70 C +ATOM 3050 O TYR B 500 -2.393 49.283 9.968 1.00 30.77 O +ATOM 3051 CB TYR B 500 0.152 47.562 11.241 1.00 26.58 C +ATOM 3052 CG TYR B 500 0.894 48.848 10.977 1.00 28.16 C +ATOM 3053 CD1 TYR B 500 1.498 49.551 12.016 1.00 29.96 C +ATOM 3054 CD2 TYR B 500 0.917 49.416 9.703 1.00 30.14 C +ATOM 3055 CE1 TYR B 500 2.091 50.796 11.802 1.00 31.10 C +ATOM 3056 CE2 TYR B 500 1.508 50.660 9.476 1.00 31.65 C +ATOM 3057 CZ TYR B 500 2.090 51.348 10.534 1.00 42.21 C +ATOM 3058 OH TYR B 500 2.711 52.557 10.335 1.00 46.14 O +ATOM 3059 N LEU B 501 -2.391 47.087 9.457 1.00 27.22 N +ATOM 3060 CA LEU B 501 -3.138 47.212 8.210 1.00 26.27 C +ATOM 3061 C LEU B 501 -4.501 47.885 8.488 1.00 29.93 C +ATOM 3062 O LEU B 501 -4.850 48.884 7.857 1.00 27.27 O +ATOM 3063 CB LEU B 501 -3.362 45.810 7.647 1.00 25.67 C +ATOM 3064 CG LEU B 501 -2.466 45.246 6.528 1.00 29.39 C +ATOM 3065 CD1 LEU B 501 -1.334 46.157 6.098 1.00 27.39 C +ATOM 3066 CD2 LEU B 501 -2.129 43.772 6.770 1.00 28.64 C +ATOM 3067 N ARG B 502 -5.229 47.366 9.486 1.00 27.84 N +ATOM 3068 CA ARG B 502 -6.547 47.865 9.903 1.00 27.57 C +ATOM 3069 C ARG B 502 -6.555 49.300 10.440 1.00 33.54 C +ATOM 3070 O ARG B 502 -7.520 50.018 10.211 1.00 34.41 O +ATOM 3071 CB ARG B 502 -7.208 46.895 10.897 1.00 23.71 C +ATOM 3072 CG ARG B 502 -7.564 45.548 10.260 1.00 31.25 C +ATOM 3073 CD ARG B 502 -7.935 44.501 11.279 1.00 23.95 C +ATOM 3074 NE ARG B 502 -8.358 43.271 10.615 1.00 40.52 N +ATOM 3075 CZ ARG B 502 -8.842 42.197 11.243 1.00 60.05 C +ATOM 3076 NH1 ARG B 502 -8.961 42.188 12.566 1.00 40.34 N1+ +ATOM 3077 NH2 ARG B 502 -9.215 41.127 10.550 1.00 51.89 N +ATOM 3078 N SER B 503 -5.502 49.717 11.157 1.00 30.31 N +ATOM 3079 CA SER B 503 -5.412 51.047 11.755 1.00 28.87 C +ATOM 3080 C SER B 503 -4.828 52.075 10.843 1.00 32.17 C +ATOM 3081 O SER B 503 -5.326 53.197 10.808 1.00 31.75 O +ATOM 3082 CB SER B 503 -4.588 51.005 13.038 1.00 31.08 C +ATOM 3083 OG SER B 503 -5.250 50.281 14.064 1.00 34.63 O +ATOM 3084 N HIS B 504 -3.758 51.725 10.121 1.00 28.50 N +ATOM 3085 CA HIS B 504 -3.023 52.698 9.319 1.00 27.94 C +ATOM 3086 C HIS B 504 -2.881 52.387 7.852 1.00 31.25 C +ATOM 3087 O HIS B 504 -2.261 53.184 7.151 1.00 30.55 O +ATOM 3088 CB HIS B 504 -1.614 52.889 9.918 1.00 29.02 C +ATOM 3089 CG HIS B 504 -1.610 53.077 11.398 1.00 32.43 C +ATOM 3090 CD2 HIS B 504 -1.172 52.250 12.367 1.00 34.31 C +ATOM 3091 ND1 HIS B 504 -2.122 54.225 11.982 1.00 34.59 N +ATOM 3092 CE1 HIS B 504 -2.009 54.041 13.285 1.00 34.16 C +ATOM 3093 NE2 HIS B 504 -1.429 52.874 13.563 1.00 34.52 N +ATOM 3094 N GLY B 505 -3.395 51.241 7.401 1.00 28.21 N +ATOM 3095 CA GLY B 505 -3.287 50.794 6.012 1.00 28.55 C +ATOM 3096 C GLY B 505 -3.677 51.809 4.951 1.00 33.25 C +ATOM 3097 O GLY B 505 -2.956 51.959 3.969 1.00 33.89 O +ATOM 3098 N LYS B 506 -4.782 52.552 5.151 1.00 31.27 N +ATOM 3099 CA LYS B 506 -5.276 53.591 4.229 1.00 32.12 C +ATOM 3100 C LYS B 506 -4.256 54.699 3.865 1.00 36.25 C +ATOM 3101 O LYS B 506 -4.380 55.322 2.812 1.00 37.37 O +ATOM 3102 CB LYS B 506 -6.581 54.214 4.756 1.00 35.92 C +ATOM 3103 CG LYS B 506 -7.848 53.394 4.480 1.00 56.54 C +ATOM 3104 CD LYS B 506 -8.472 53.633 3.079 1.00 71.94 C +ATOM 3105 CE LYS B 506 -9.325 54.886 2.972 1.00 84.62 C +ATOM 3106 NZ LYS B 506 -10.092 54.943 1.697 1.00 94.64 N1+ +ATOM 3107 N GLY B 507 -3.281 54.941 4.734 1.00 31.79 N +ATOM 3108 CA GLY B 507 -2.215 55.906 4.497 1.00 31.24 C +ATOM 3109 C GLY B 507 -1.080 55.350 3.660 1.00 36.16 C +ATOM 3110 O GLY B 507 -0.272 56.109 3.121 1.00 35.23 O +ATOM 3111 N LEU B 508 -1.015 54.022 3.520 1.00 35.04 N +ATOM 3112 CA LEU B 508 0.070 53.394 2.770 1.00 35.79 C +ATOM 3113 C LEU B 508 -0.047 53.443 1.276 1.00 40.33 C +ATOM 3114 O LEU B 508 -1.142 53.351 0.738 1.00 39.90 O +ATOM 3115 CB LEU B 508 0.313 51.946 3.228 1.00 36.01 C +ATOM 3116 CG LEU B 508 0.613 51.731 4.715 1.00 40.08 C +ATOM 3117 CD1 LEU B 508 0.626 50.277 5.060 1.00 39.25 C +ATOM 3118 CD2 LEU B 508 1.903 52.357 5.101 1.00 41.73 C +ATOM 3119 N GLU B 509 1.102 53.526 0.605 1.00 38.57 N +ATOM 3120 CA GLU B 509 1.227 53.465 -0.853 1.00 38.75 C +ATOM 3121 C GLU B 509 1.182 51.984 -1.272 1.00 42.75 C +ATOM 3122 O GLU B 509 1.700 51.137 -0.530 1.00 42.33 O +ATOM 3123 CB GLU B 509 2.572 54.078 -1.310 1.00 40.73 C +ATOM 3124 CG GLU B 509 2.820 55.526 -0.883 1.00 60.51 C +ATOM 3125 CD GLU B 509 1.694 56.534 -1.081 1.00 91.92 C +ATOM 3126 OE1 GLU B 509 1.044 56.532 -2.154 1.00 70.99 O +ATOM 3127 OE2 GLU B 509 1.478 57.348 -0.156 1.00 99.14 O1- +ATOM 3128 N PRO B 510 0.637 51.639 -2.466 1.00 39.95 N +ATOM 3129 CA PRO B 510 0.604 50.222 -2.893 1.00 38.38 C +ATOM 3130 C PRO B 510 1.982 49.572 -3.028 1.00 38.85 C +ATOM 3131 O PRO B 510 2.093 48.350 -2.909 1.00 39.61 O +ATOM 3132 CB PRO B 510 -0.113 50.283 -4.251 1.00 39.49 C +ATOM 3133 CG PRO B 510 -0.913 51.534 -4.196 1.00 44.37 C +ATOM 3134 CD PRO B 510 -0.007 52.493 -3.484 1.00 41.24 C +ATOM 3135 N SER B 511 3.022 50.387 -3.255 1.00 30.24 N +ATOM 3136 CA SER B 511 4.401 49.922 -3.347 1.00 29.31 C +ATOM 3137 C SER B 511 4.902 49.492 -1.941 1.00 28.63 C +ATOM 3138 O SER B 511 5.733 48.596 -1.840 1.00 28.18 O +ATOM 3139 CB SER B 511 5.297 51.017 -3.928 1.00 32.52 C +ATOM 3140 OG SER B 511 5.344 52.139 -3.064 1.00 42.99 O +ATOM 3141 N GLN B 512 4.407 50.142 -0.886 1.00 22.94 N +ATOM 3142 CA GLN B 512 4.758 49.803 0.496 1.00 23.11 C +ATOM 3143 C GLN B 512 4.115 48.461 0.888 1.00 29.60 C +ATOM 3144 O GLN B 512 4.775 47.662 1.566 1.00 29.80 O +ATOM 3145 CB GLN B 512 4.345 50.891 1.486 1.00 22.52 C +ATOM 3146 CG GLN B 512 5.011 52.220 1.211 1.00 31.88 C +ATOM 3147 CD GLN B 512 4.537 53.283 2.160 1.00 42.96 C +ATOM 3148 NE2 GLN B 512 5.415 53.677 3.040 1.00 32.72 N +ATOM 3149 OE1 GLN B 512 3.396 53.742 2.119 1.00 33.93 O +ATOM 3150 N LEU B 513 2.853 48.209 0.420 1.00 25.09 N +ATOM 3151 CA LEU B 513 2.116 46.964 0.639 1.00 23.74 C +ATOM 3152 C LEU B 513 2.850 45.822 -0.044 1.00 26.26 C +ATOM 3153 O LEU B 513 2.990 44.748 0.539 1.00 24.98 O +ATOM 3154 CB LEU B 513 0.676 47.060 0.105 1.00 22.92 C +ATOM 3155 CG LEU B 513 -0.241 48.109 0.727 1.00 26.08 C +ATOM 3156 CD1 LEU B 513 -1.586 48.129 0.004 1.00 26.21 C +ATOM 3157 CD2 LEU B 513 -0.414 47.925 2.249 1.00 23.47 C +ATOM 3158 N LEU B 514 3.350 46.069 -1.271 1.00 22.04 N +ATOM 3159 CA LEU B 514 4.124 45.090 -2.024 1.00 21.01 C +ATOM 3160 C LEU B 514 5.441 44.764 -1.291 1.00 27.03 C +ATOM 3161 O LEU B 514 5.875 43.608 -1.282 1.00 25.35 O +ATOM 3162 CB LEU B 514 4.424 45.575 -3.456 1.00 19.69 C +ATOM 3163 CG LEU B 514 5.225 44.559 -4.286 1.00 23.27 C +ATOM 3164 CD1 LEU B 514 4.456 43.258 -4.516 1.00 20.92 C +ATOM 3165 CD2 LEU B 514 5.636 45.138 -5.546 1.00 26.86 C +ATOM 3166 N GLU B 515 6.078 45.806 -0.712 1.00 24.32 N +ATOM 3167 CA GLU B 515 7.298 45.700 0.075 1.00 23.85 C +ATOM 3168 C GLU B 515 7.056 44.817 1.311 1.00 26.11 C +ATOM 3169 O GLU B 515 7.914 43.993 1.627 1.00 26.50 O +ATOM 3170 CB GLU B 515 7.792 47.103 0.460 1.00 25.34 C +ATOM 3171 CG GLU B 515 9.226 47.165 0.972 1.00 34.76 C +ATOM 3172 CD GLU B 515 10.313 46.626 0.063 1.00 52.56 C +ATOM 3173 OE1 GLU B 515 10.147 46.692 -1.177 1.00 31.66 O +ATOM 3174 OE2 GLU B 515 11.350 46.170 0.597 1.00 50.82 O1- +ATOM 3175 N MET B 516 5.866 44.932 1.958 1.00 21.63 N +ATOM 3176 CA MET B 516 5.486 44.054 3.092 1.00 21.40 C +ATOM 3177 C MET B 516 5.447 42.575 2.663 1.00 24.88 C +ATOM 3178 O MET B 516 5.973 41.725 3.363 1.00 25.70 O +ATOM 3179 CB MET B 516 4.155 44.477 3.712 1.00 23.29 C +ATOM 3180 CG MET B 516 4.256 45.802 4.426 1.00 26.88 C +ATOM 3181 SD MET B 516 2.668 46.326 5.093 1.00 32.54 S +ATOM 3182 CE MET B 516 3.216 47.742 6.099 1.00 29.52 C +ATOM 3183 N CYS B 517 4.903 42.292 1.476 1.00 21.95 N +ATOM 3184 CA CYS B 517 4.816 40.954 0.890 1.00 22.01 C +ATOM 3185 C CYS B 517 6.193 40.403 0.548 1.00 25.79 C +ATOM 3186 O CYS B 517 6.429 39.205 0.724 1.00 24.75 O +ATOM 3187 CB CYS B 517 3.898 40.955 -0.325 1.00 22.86 C +ATOM 3188 SG CYS B 517 2.188 41.400 0.064 1.00 27.46 S +ATOM 3189 N TYR B 518 7.095 41.275 0.055 1.00 21.74 N +ATOM 3190 CA TYR B 518 8.469 40.935 -0.279 1.00 21.81 C +ATOM 3191 C TYR B 518 9.224 40.515 0.992 1.00 25.68 C +ATOM 3192 O TYR B 518 9.960 39.540 0.959 1.00 24.85 O +ATOM 3193 CB TYR B 518 9.172 42.129 -0.944 1.00 24.13 C +ATOM 3194 CG TYR B 518 10.594 41.810 -1.363 1.00 28.55 C +ATOM 3195 CD1 TYR B 518 10.852 41.027 -2.485 1.00 31.05 C +ATOM 3196 CD2 TYR B 518 11.680 42.248 -0.609 1.00 29.78 C +ATOM 3197 CE1 TYR B 518 12.150 40.684 -2.846 1.00 33.28 C +ATOM 3198 CE2 TYR B 518 12.988 41.904 -0.957 1.00 31.11 C +ATOM 3199 CZ TYR B 518 13.217 41.118 -2.077 1.00 41.04 C +ATOM 3200 OH TYR B 518 14.497 40.795 -2.466 1.00 45.79 O +ATOM 3201 N ASP B 519 9.030 41.246 2.107 1.00 22.70 N +ATOM 3202 CA ASP B 519 9.666 40.940 3.383 1.00 22.24 C +ATOM 3203 C ASP B 519 9.295 39.549 3.847 1.00 24.58 C +ATOM 3204 O ASP B 519 10.179 38.736 4.130 1.00 25.04 O +ATOM 3205 CB ASP B 519 9.273 41.985 4.428 1.00 24.60 C +ATOM 3206 CG ASP B 519 9.904 43.338 4.200 1.00 30.72 C +ATOM 3207 OD1 ASP B 519 10.943 43.405 3.497 1.00 31.95 O +ATOM 3208 OD2 ASP B 519 9.391 44.322 4.746 1.00 36.37 O1- +ATOM 3209 N VAL B 520 7.993 39.249 3.845 1.00 18.27 N +ATOM 3210 CA VAL B 520 7.475 37.939 4.218 1.00 16.69 C +ATOM 3211 C VAL B 520 8.066 36.860 3.304 1.00 19.36 C +ATOM 3212 O VAL B 520 8.647 35.908 3.806 1.00 20.96 O +ATOM 3213 CB VAL B 520 5.935 37.928 4.266 1.00 18.57 C +ATOM 3214 CG1 VAL B 520 5.399 36.523 4.499 1.00 18.52 C +ATOM 3215 CG2 VAL B 520 5.438 38.865 5.333 1.00 17.81 C +ATOM 3216 N CYS B 521 7.997 37.065 1.987 1.00 15.79 N +ATOM 3217 CA CYS B 521 8.530 36.149 0.973 1.00 17.03 C +ATOM 3218 C CYS B 521 10.040 35.885 1.170 1.00 20.60 C +ATOM 3219 O CYS B 521 10.496 34.764 0.968 1.00 18.08 O +ATOM 3220 CB CYS B 521 8.240 36.681 -0.428 1.00 18.16 C +ATOM 3221 SG CYS B 521 8.428 35.451 -1.738 1.00 23.11 S +ATOM 3222 N GLU B 522 10.799 36.915 1.597 1.00 17.67 N +ATOM 3223 CA GLU B 522 12.218 36.766 1.839 1.00 18.05 C +ATOM 3224 C GLU B 522 12.514 35.833 3.003 1.00 22.20 C +ATOM 3225 O GLU B 522 13.305 34.908 2.839 1.00 23.90 O +ATOM 3226 CB GLU B 522 12.897 38.124 1.972 1.00 19.54 C +ATOM 3227 CG GLU B 522 14.336 38.082 1.499 1.00 32.43 C +ATOM 3228 CD GLU B 522 15.004 39.434 1.434 1.00 58.14 C +ATOM 3229 OE1 GLU B 522 14.921 40.182 2.432 1.00 37.06 O +ATOM 3230 OE2 GLU B 522 15.612 39.744 0.384 1.00 73.40 O1- +ATOM 3231 N GLY B 523 11.856 36.017 4.136 1.00 18.97 N +ATOM 3232 CA GLY B 523 12.054 35.116 5.277 1.00 19.44 C +ATOM 3233 C GLY B 523 11.541 33.718 4.977 1.00 22.95 C +ATOM 3234 O GLY B 523 12.113 32.724 5.429 1.00 22.30 O +ATOM 3235 N MET B 524 10.464 33.631 4.182 1.00 19.10 N +ATOM 3236 CA MET B 524 9.896 32.344 3.777 1.00 19.09 C +ATOM 3237 C MET B 524 10.812 31.549 2.846 1.00 24.58 C +ATOM 3238 O MET B 524 10.912 30.323 2.979 1.00 23.85 O +ATOM 3239 CB MET B 524 8.488 32.527 3.190 1.00 20.87 C +ATOM 3240 CG MET B 524 7.470 32.947 4.224 1.00 23.59 C +ATOM 3241 SD MET B 524 7.418 31.958 5.767 1.00 26.47 S +ATOM 3242 CE MET B 524 7.160 30.393 5.098 1.00 21.40 C +ATOM 3243 N ALA B 525 11.505 32.253 1.925 1.00 21.74 N +ATOM 3244 CA ALA B 525 12.478 31.639 1.017 1.00 21.76 C +ATOM 3245 C ALA B 525 13.648 31.086 1.848 1.00 28.59 C +ATOM 3246 O ALA B 525 14.248 30.071 1.477 1.00 29.58 O +ATOM 3247 CB ALA B 525 12.978 32.671 0.001 1.00 21.63 C +ATOM 3248 N PHE B 526 13.950 31.745 3.000 1.00 25.54 N +ATOM 3249 CA PHE B 526 15.016 31.305 3.911 1.00 22.84 C +ATOM 3250 C PHE B 526 14.613 29.991 4.561 1.00 26.10 C +ATOM 3251 O PHE B 526 15.423 29.066 4.577 1.00 26.39 O +ATOM 3252 CB PHE B 526 15.375 32.364 4.977 1.00 22.62 C +ATOM 3253 CG PHE B 526 16.321 31.849 6.045 1.00 24.09 C +ATOM 3254 CD1 PHE B 526 17.682 31.717 5.785 1.00 26.12 C +ATOM 3255 CD2 PHE B 526 15.845 31.450 7.303 1.00 25.09 C +ATOM 3256 CE1 PHE B 526 18.557 31.250 6.773 1.00 26.79 C +ATOM 3257 CE2 PHE B 526 16.725 30.951 8.282 1.00 27.15 C +ATOM 3258 CZ PHE B 526 18.070 30.862 8.011 1.00 25.14 C +ATOM 3259 N LEU B 527 13.383 29.920 5.113 1.00 20.63 N +ATOM 3260 CA LEU B 527 12.848 28.711 5.740 1.00 19.79 C +ATOM 3261 C LEU B 527 12.809 27.590 4.711 1.00 23.83 C +ATOM 3262 O LEU B 527 13.208 26.469 5.021 1.00 23.82 O +ATOM 3263 CB LEU B 527 11.431 28.954 6.305 1.00 19.47 C +ATOM 3264 CG LEU B 527 11.309 29.782 7.564 1.00 24.81 C +ATOM 3265 CD1 LEU B 527 9.857 30.022 7.886 1.00 25.72 C +ATOM 3266 CD2 LEU B 527 11.945 29.068 8.747 1.00 26.79 C +ATOM 3267 N GLU B 528 12.346 27.891 3.492 1.00 19.65 N +ATOM 3268 CA GLU B 528 12.266 26.913 2.407 1.00 20.70 C +ATOM 3269 C GLU B 528 13.660 26.356 2.053 1.00 28.37 C +ATOM 3270 O GLU B 528 13.802 25.145 1.812 1.00 29.18 O +ATOM 3271 CB GLU B 528 11.591 27.548 1.191 1.00 21.85 C +ATOM 3272 CG GLU B 528 11.638 26.720 -0.081 1.00 25.96 C +ATOM 3273 CD GLU B 528 11.009 27.457 -1.242 1.00 41.44 C +ATOM 3274 OE1 GLU B 528 11.714 28.236 -1.934 1.00 23.80 O +ATOM 3275 OE2 GLU B 528 9.775 27.302 -1.403 1.00 28.70 O1- +ATOM 3276 N SER B 529 14.692 27.228 2.068 1.00 25.48 N +ATOM 3277 CA SER B 529 16.076 26.807 1.783 1.00 25.80 C +ATOM 3278 C SER B 529 16.589 25.757 2.787 1.00 30.01 C +ATOM 3279 O SER B 529 17.492 24.981 2.457 1.00 28.89 O +ATOM 3280 CB SER B 529 17.017 28.014 1.688 1.00 26.33 C +ATOM 3281 OG SER B 529 17.249 28.620 2.951 1.00 32.54 O +ATOM 3282 N HIS B 530 16.004 25.733 4.010 1.00 26.90 N +ATOM 3283 CA HIS B 530 16.362 24.791 5.089 1.00 25.95 C +ATOM 3284 C HIS B 530 15.351 23.671 5.210 1.00 27.19 C +ATOM 3285 O HIS B 530 15.418 22.900 6.154 1.00 27.03 O +ATOM 3286 CB HIS B 530 16.538 25.521 6.427 1.00 27.90 C +ATOM 3287 CG HIS B 530 17.780 26.374 6.463 1.00 32.63 C +ATOM 3288 CD2 HIS B 530 17.919 27.703 6.264 1.00 34.13 C +ATOM 3289 ND1 HIS B 530 19.059 25.822 6.640 1.00 35.22 N +ATOM 3290 CE1 HIS B 530 19.906 26.842 6.569 1.00 34.30 C +ATOM 3291 NE2 HIS B 530 19.269 27.991 6.355 1.00 34.15 N +ATOM 3292 N GLN B 531 14.419 23.563 4.225 1.00 23.31 N +ATOM 3293 CA GLN B 531 13.378 22.527 4.166 1.00 21.94 C +ATOM 3294 C GLN B 531 12.402 22.587 5.349 1.00 22.09 C +ATOM 3295 O GLN B 531 11.950 21.559 5.861 1.00 20.19 O +ATOM 3296 CB GLN B 531 13.973 21.119 3.928 1.00 23.19 C +ATOM 3297 CG GLN B 531 14.493 20.903 2.491 1.00 34.47 C +ATOM 3298 CD GLN B 531 15.890 21.388 2.165 1.00 61.18 C +ATOM 3299 NE2 GLN B 531 16.118 21.698 0.889 1.00 62.04 N +ATOM 3300 OE1 GLN B 531 16.798 21.428 3.008 1.00 58.18 O +ATOM 3301 N PHE B 532 12.089 23.820 5.780 1.00 17.45 N +ATOM 3302 CA PHE B 532 11.080 24.079 6.802 1.00 16.31 C +ATOM 3303 C PHE B 532 9.914 24.777 6.123 1.00 21.58 C +ATOM 3304 O PHE B 532 10.107 25.533 5.159 1.00 19.18 O +ATOM 3305 CB PHE B 532 11.602 25.002 7.908 1.00 17.37 C +ATOM 3306 CG PHE B 532 12.407 24.292 8.966 1.00 19.38 C +ATOM 3307 CD1 PHE B 532 11.773 23.625 10.013 1.00 21.79 C +ATOM 3308 CD2 PHE B 532 13.805 24.301 8.925 1.00 21.04 C +ATOM 3309 CE1 PHE B 532 12.514 22.943 10.976 1.00 22.88 C +ATOM 3310 CE2 PHE B 532 14.543 23.612 9.881 1.00 24.59 C +ATOM 3311 CZ PHE B 532 13.892 22.942 10.907 1.00 22.76 C +ATOM 3312 N ILE B 533 8.712 24.526 6.631 1.00 18.42 N +ATOM 3313 CA ILE B 533 7.498 25.215 6.219 1.00 18.24 C +ATOM 3314 C ILE B 533 6.977 25.936 7.457 1.00 22.00 C +ATOM 3315 O ILE B 533 7.311 25.547 8.587 1.00 22.57 O +ATOM 3316 CB ILE B 533 6.392 24.291 5.584 1.00 21.19 C +ATOM 3317 CG1 ILE B 533 5.863 23.223 6.573 1.00 20.62 C +ATOM 3318 CG2 ILE B 533 6.829 23.703 4.219 1.00 20.99 C +ATOM 3319 CD1 ILE B 533 4.427 22.782 6.350 1.00 22.83 C +ATOM 3320 N HIS B 534 6.171 26.989 7.246 1.00 15.66 N +ATOM 3321 CA HIS B 534 5.483 27.688 8.319 1.00 14.03 C +ATOM 3322 C HIS B 534 4.064 27.126 8.240 1.00 20.77 C +ATOM 3323 O HIS B 534 3.454 27.164 7.166 1.00 19.97 O +ATOM 3324 CB HIS B 534 5.479 29.203 8.107 1.00 12.19 C +ATOM 3325 CG HIS B 534 5.103 29.991 9.331 1.00 14.18 C +ATOM 3326 CD2 HIS B 534 5.816 30.923 10.015 1.00 15.46 C +ATOM 3327 ND1 HIS B 534 3.823 29.896 9.903 1.00 15.32 N +ATOM 3328 CE1 HIS B 534 3.796 30.790 10.889 1.00 14.46 C +ATOM 3329 NE2 HIS B 534 4.969 31.433 10.996 1.00 15.05 N +ATOM 3330 N ARG B 535 3.554 26.565 9.345 1.00 19.29 N +ATOM 3331 CA ARG B 535 2.213 25.945 9.364 1.00 19.49 C +ATOM 3332 C ARG B 535 1.061 26.930 9.510 1.00 24.83 C +ATOM 3333 O ARG B 535 -0.086 26.501 9.431 1.00 24.65 O +ATOM 3334 CB ARG B 535 2.117 24.847 10.441 1.00 16.87 C +ATOM 3335 CG ARG B 535 2.995 23.616 10.128 1.00 16.98 C +ATOM 3336 CD ARG B 535 2.952 22.611 11.269 1.00 17.97 C +ATOM 3337 NE ARG B 535 3.511 23.149 12.517 1.00 18.59 N +ATOM 3338 CZ ARG B 535 3.212 22.690 13.725 1.00 27.52 C +ATOM 3339 NH1 ARG B 535 2.343 21.698 13.870 1.00 23.22 N1+ +ATOM 3340 NH2 ARG B 535 3.767 23.225 14.798 1.00 16.29 N +ATOM 3341 N ASP B 536 1.346 28.230 9.766 1.00 21.88 N +ATOM 3342 CA ASP B 536 0.288 29.245 9.922 1.00 21.31 C +ATOM 3343 C ASP B 536 0.705 30.624 9.401 1.00 23.90 C +ATOM 3344 O ASP B 536 0.616 31.625 10.122 1.00 21.76 O +ATOM 3345 CB ASP B 536 -0.238 29.321 11.367 1.00 21.85 C +ATOM 3346 CG ASP B 536 -1.550 30.119 11.481 1.00 24.78 C +ATOM 3347 OD1 ASP B 536 -2.379 30.057 10.537 1.00 23.76 O +ATOM 3348 OD2 ASP B 536 -1.709 30.846 12.463 1.00 24.61 O1- +ATOM 3349 N LEU B 537 1.170 30.666 8.136 1.00 20.43 N +ATOM 3350 CA LEU B 537 1.634 31.912 7.537 1.00 20.03 C +ATOM 3351 C LEU B 537 0.439 32.892 7.286 1.00 24.89 C +ATOM 3352 O LEU B 537 -0.319 32.746 6.333 1.00 25.58 O +ATOM 3353 CB LEU B 537 2.468 31.643 6.275 1.00 19.25 C +ATOM 3354 CG LEU B 537 3.133 32.871 5.634 1.00 22.71 C +ATOM 3355 CD1 LEU B 537 4.008 33.609 6.629 1.00 20.75 C +ATOM 3356 CD2 LEU B 537 3.917 32.468 4.369 1.00 25.17 C +ATOM 3357 N ALA B 538 0.258 33.843 8.206 1.00 20.45 N +ATOM 3358 CA ALA B 538 -0.854 34.794 8.178 1.00 19.49 C +ATOM 3359 C ALA B 538 -0.406 36.098 8.788 1.00 21.49 C +ATOM 3360 O ALA B 538 0.536 36.088 9.589 1.00 20.72 O +ATOM 3361 CB ALA B 538 -2.036 34.229 8.973 1.00 19.25 C +ATOM 3362 N ALA B 539 -1.102 37.212 8.452 1.00 18.23 N +ATOM 3363 CA ALA B 539 -0.805 38.556 8.986 1.00 19.20 C +ATOM 3364 C ALA B 539 -0.708 38.550 10.530 1.00 24.61 C +ATOM 3365 O ALA B 539 0.191 39.186 11.059 1.00 24.92 O +ATOM 3366 CB ALA B 539 -1.845 39.574 8.522 1.00 19.85 C +ATOM 3367 N ARG B 540 -1.571 37.764 11.222 1.00 20.33 N +ATOM 3368 CA ARG B 540 -1.581 37.595 12.688 1.00 20.32 C +ATOM 3369 C ARG B 540 -0.232 37.127 13.259 1.00 24.63 C +ATOM 3370 O ARG B 540 0.002 37.313 14.436 1.00 24.31 O +ATOM 3371 CB ARG B 540 -2.707 36.606 13.140 1.00 16.67 C +ATOM 3372 CG ARG B 540 -2.617 35.211 12.518 1.00 18.28 C +ATOM 3373 CD ARG B 540 -3.622 34.186 13.049 1.00 18.06 C +ATOM 3374 NE ARG B 540 -3.673 33.037 12.142 1.00 22.80 N +ATOM 3375 CZ ARG B 540 -4.445 32.967 11.062 1.00 30.48 C +ATOM 3376 NH1 ARG B 540 -5.294 33.943 10.780 1.00 28.16 N1+ +ATOM 3377 NH2 ARG B 540 -4.357 31.933 10.245 1.00 17.69 N +ATOM 3378 N ASN B 541 0.621 36.482 12.443 1.00 22.49 N +ATOM 3379 CA ASN B 541 1.922 35.951 12.873 1.00 21.81 C +ATOM 3380 C ASN B 541 3.087 36.783 12.384 1.00 25.79 C +ATOM 3381 O ASN B 541 4.230 36.359 12.493 1.00 24.95 O +ATOM 3382 CB ASN B 541 2.057 34.480 12.460 1.00 18.94 C +ATOM 3383 CG ASN B 541 1.059 33.602 13.182 1.00 27.38 C +ATOM 3384 ND2 ASN B 541 0.484 32.648 12.493 1.00 16.99 N +ATOM 3385 OD1 ASN B 541 0.772 33.793 14.365 1.00 20.81 O +ATOM 3386 N CYS B 542 2.790 37.999 11.885 1.00 22.36 N +ATOM 3387 CA CYS B 542 3.760 38.951 11.357 1.00 20.37 C +ATOM 3388 C CYS B 542 3.825 40.197 12.230 1.00 24.08 C +ATOM 3389 O CYS B 542 2.812 40.617 12.791 1.00 23.16 O +ATOM 3390 CB CYS B 542 3.424 39.296 9.911 1.00 19.59 C +ATOM 3391 SG CYS B 542 3.552 37.902 8.774 1.00 23.86 S +ATOM 3392 N LEU B 543 5.006 40.807 12.307 1.00 21.64 N +ATOM 3393 CA LEU B 543 5.237 42.019 13.088 1.00 22.50 C +ATOM 3394 C LEU B 543 5.860 43.076 12.207 1.00 24.50 C +ATOM 3395 O LEU B 543 6.592 42.745 11.266 1.00 21.69 O +ATOM 3396 CB LEU B 543 6.116 41.730 14.323 1.00 23.72 C +ATOM 3397 CG LEU B 543 5.461 40.901 15.465 1.00 29.25 C +ATOM 3398 CD1 LEU B 543 6.494 40.063 16.179 1.00 28.37 C +ATOM 3399 CD2 LEU B 543 4.751 41.817 16.490 1.00 32.96 C +ATOM 3400 N VAL B 544 5.504 44.355 12.466 1.00 22.93 N +ATOM 3401 CA VAL B 544 5.962 45.507 11.672 1.00 23.13 C +ATOM 3402 C VAL B 544 6.982 46.339 12.464 1.00 27.43 C +ATOM 3403 O VAL B 544 6.711 46.724 13.599 1.00 25.16 O +ATOM 3404 CB VAL B 544 4.749 46.363 11.215 1.00 26.12 C +ATOM 3405 CG1 VAL B 544 5.180 47.505 10.297 1.00 25.22 C +ATOM 3406 CG2 VAL B 544 3.700 45.501 10.543 1.00 25.35 C +ATOM 3407 N ASP B 545 8.155 46.591 11.879 1.00 27.20 N +ATOM 3408 CA ASP B 545 9.134 47.428 12.561 1.00 28.55 C +ATOM 3409 C ASP B 545 8.881 48.955 12.312 1.00 35.20 C +ATOM 3410 O ASP B 545 7.889 49.323 11.670 1.00 33.49 O +ATOM 3411 CB ASP B 545 10.575 46.964 12.293 1.00 30.40 C +ATOM 3412 CG ASP B 545 11.180 47.309 10.936 1.00 49.73 C +ATOM 3413 OD1 ASP B 545 10.604 48.158 10.223 1.00 50.11 O +ATOM 3414 OD2 ASP B 545 12.266 46.770 10.612 1.00 59.71 O1- +ATOM 3415 N ARG B 546 9.773 49.822 12.839 1.00 33.86 N +ATOM 3416 CA ARG B 546 9.729 51.281 12.734 1.00 34.54 C +ATOM 3417 C ARG B 546 9.670 51.766 11.277 1.00 38.59 C +ATOM 3418 O ARG B 546 8.936 52.713 10.985 1.00 40.00 O +ATOM 3419 CB ARG B 546 10.958 51.866 13.471 1.00 38.00 C +ATOM 3420 CG ARG B 546 10.839 53.298 13.976 1.00 51.80 C +ATOM 3421 CD ARG B 546 11.913 54.200 13.364 1.00 70.69 C +ATOM 3422 NE ARG B 546 13.278 53.923 13.830 1.00 79.77 N +ATOM 3423 CZ ARG B 546 14.359 54.536 13.358 1.00101.76 C +ATOM 3424 NH1 ARG B 546 14.247 55.461 12.412 1.00 88.95 N1+ +ATOM 3425 NH2 ARG B 546 15.560 54.233 13.831 1.00 98.38 N +ATOM 3426 N ASP B 547 10.398 51.086 10.370 1.00 34.11 N +ATOM 3427 CA ASP B 547 10.506 51.389 8.938 1.00 34.00 C +ATOM 3428 C ASP B 547 9.456 50.710 8.047 1.00 37.67 C +ATOM 3429 O ASP B 547 9.544 50.800 6.818 1.00 38.13 O +ATOM 3430 CB ASP B 547 11.915 51.030 8.453 1.00 36.81 C +ATOM 3431 CG ASP B 547 13.036 51.714 9.235 1.00 56.73 C +ATOM 3432 OD1 ASP B 547 12.927 52.941 9.487 1.00 58.41 O +ATOM 3433 OD2 ASP B 547 14.020 51.020 9.599 1.00 61.32 O1- +ATOM 3434 N LEU B 548 8.454 50.050 8.670 1.00 33.16 N +ATOM 3435 CA LEU B 548 7.375 49.298 8.019 1.00 32.38 C +ATOM 3436 C LEU B 548 7.846 47.976 7.417 1.00 37.31 C +ATOM 3437 O LEU B 548 7.150 47.362 6.600 1.00 37.19 O +ATOM 3438 CB LEU B 548 6.552 50.136 7.018 1.00 31.86 C +ATOM 3439 CG LEU B 548 6.044 51.493 7.486 1.00 35.56 C +ATOM 3440 CD1 LEU B 548 5.306 52.193 6.341 1.00 34.99 C +ATOM 3441 CD2 LEU B 548 5.210 51.388 8.760 1.00 35.97 C +ATOM 3442 N CYS B 549 9.019 47.515 7.846 1.00 35.92 N +ATOM 3443 CA CYS B 549 9.530 46.226 7.418 1.00 36.26 C +ATOM 3444 C CYS B 549 8.845 45.111 8.183 1.00 31.42 C +ATOM 3445 O CYS B 549 8.527 45.254 9.370 1.00 28.65 O +ATOM 3446 CB CYS B 549 11.044 46.163 7.518 1.00 39.62 C +ATOM 3447 SG CYS B 549 11.875 47.170 6.264 1.00 45.95 S +ATOM 3448 N VAL B 550 8.523 44.042 7.473 1.00 25.12 N +ATOM 3449 CA VAL B 550 7.798 42.940 8.091 1.00 24.07 C +ATOM 3450 C VAL B 550 8.710 41.788 8.498 1.00 26.72 C +ATOM 3451 O VAL B 550 9.636 41.414 7.771 1.00 22.58 O +ATOM 3452 CB VAL B 550 6.544 42.514 7.264 1.00 26.57 C +ATOM 3453 CG1 VAL B 550 5.802 41.358 7.922 1.00 25.32 C +ATOM 3454 CG2 VAL B 550 5.605 43.703 7.088 1.00 26.49 C +ATOM 3455 N LYS B 551 8.438 41.253 9.689 1.00 24.94 N +ATOM 3456 CA LYS B 551 9.132 40.104 10.236 1.00 25.13 C +ATOM 3457 C LYS B 551 8.120 39.022 10.573 1.00 27.15 C +ATOM 3458 O LYS B 551 7.049 39.322 11.102 1.00 25.89 O +ATOM 3459 CB LYS B 551 9.997 40.516 11.446 1.00 27.28 C +ATOM 3460 CG LYS B 551 11.248 41.271 10.995 1.00 42.64 C +ATOM 3461 CD LYS B 551 12.036 41.792 12.132 1.00 51.53 C +ATOM 3462 CE LYS B 551 13.262 42.513 11.691 1.00 51.42 C +ATOM 3463 NZ LYS B 551 13.449 43.715 12.525 1.00 67.44 N1+ +ATOM 3464 N VAL B 552 8.428 37.774 10.201 1.00 23.02 N +ATOM 3465 CA VAL B 552 7.563 36.623 10.468 1.00 21.59 C +ATOM 3466 C VAL B 552 8.014 35.935 11.780 1.00 25.54 C +ATOM 3467 O VAL B 552 9.206 35.685 11.958 1.00 24.54 O +ATOM 3468 CB VAL B 552 7.600 35.614 9.282 1.00 24.55 C +ATOM 3469 CG1 VAL B 552 6.584 34.491 9.477 1.00 23.70 C +ATOM 3470 CG2 VAL B 552 7.381 36.310 7.941 1.00 24.62 C +ATOM 3471 N SER B 553 7.081 35.614 12.678 1.00 22.95 N +ATOM 3472 CA SER B 553 7.388 34.852 13.877 1.00 23.09 C +ATOM 3473 C SER B 553 7.138 33.414 13.504 1.00 28.50 C +ATOM 3474 O SER B 553 6.032 33.044 13.085 1.00 26.37 O +ATOM 3475 CB SER B 553 6.507 35.225 15.057 1.00 27.80 C +ATOM 3476 OG SER B 553 5.134 35.134 14.734 1.00 45.40 O +ATOM 3477 N ASP B 554 8.200 32.616 13.638 1.00 25.39 N +ATOM 3478 CA ASP B 554 8.263 31.211 13.318 1.00 24.53 C +ATOM 3479 C ASP B 554 8.042 30.311 14.552 1.00 25.93 C +ATOM 3480 O ASP B 554 7.836 29.112 14.376 1.00 22.89 O +ATOM 3481 CB ASP B 554 9.635 30.929 12.675 1.00 26.19 C +ATOM 3482 CG ASP B 554 10.834 31.306 13.536 1.00 38.06 C +ATOM 3483 OD1 ASP B 554 11.622 30.407 13.872 1.00 39.80 O +ATOM 3484 OD2 ASP B 554 11.000 32.514 13.837 1.00 44.80 O1- +ATOM 3485 N PHE B 555 8.073 30.893 15.785 1.00 23.20 N +ATOM 3486 CA PHE B 555 7.985 30.166 17.073 1.00 22.73 C +ATOM 3487 C PHE B 555 6.850 29.144 17.206 1.00 27.44 C +ATOM 3488 O PHE B 555 5.673 29.512 17.153 1.00 28.89 O +ATOM 3489 CB PHE B 555 8.099 31.099 18.311 1.00 24.24 C +ATOM 3490 CG PHE B 555 8.178 30.338 19.623 1.00 24.92 C +ATOM 3491 CD1 PHE B 555 9.329 29.621 19.964 1.00 26.91 C +ATOM 3492 CD2 PHE B 555 7.067 30.234 20.452 1.00 25.07 C +ATOM 3493 CE1 PHE B 555 9.377 28.855 21.134 1.00 27.12 C +ATOM 3494 CE2 PHE B 555 7.110 29.451 21.609 1.00 27.95 C +ATOM 3495 CZ PHE B 555 8.271 28.775 21.951 1.00 25.65 C +ATOM 3496 N GLY B 556 7.229 27.872 17.345 1.00 23.21 N +ATOM 3497 CA GLY B 556 6.298 26.753 17.469 1.00 22.85 C +ATOM 3498 C GLY B 556 5.387 26.543 16.273 1.00 27.52 C +ATOM 3499 O GLY B 556 4.342 25.896 16.387 1.00 28.00 O +ATOM 3500 N MET B 557 5.756 27.092 15.115 1.00 23.43 N +ATOM 3501 CA MET B 557 4.899 27.007 13.922 1.00 22.75 C +ATOM 3502 C MET B 557 5.518 26.357 12.705 1.00 24.16 C +ATOM 3503 O MET B 557 4.823 26.096 11.728 1.00 23.14 O +ATOM 3504 CB MET B 557 4.295 28.378 13.596 1.00 24.86 C +ATOM 3505 CG MET B 557 3.231 28.737 14.592 1.00 28.29 C +ATOM 3506 SD MET B 557 2.478 30.348 14.402 1.00 32.89 S +ATOM 3507 CE MET B 557 3.783 31.473 14.910 1.00 29.40 C +ATOM 3508 N THR B 558 6.799 26.036 12.785 1.00 19.68 N +ATOM 3509 CA THR B 558 7.488 25.407 11.688 1.00 19.80 C +ATOM 3510 C THR B 558 7.382 23.889 11.728 1.00 25.70 C +ATOM 3511 O THR B 558 7.052 23.295 12.755 1.00 27.02 O +ATOM 3512 CB THR B 558 8.937 25.911 11.607 1.00 31.39 C +ATOM 3513 CG2 THR B 558 9.025 27.418 11.315 1.00 27.46 C +ATOM 3514 OG1 THR B 558 9.603 25.597 12.831 1.00 29.37 O +ATOM 3515 N ARG B 559 7.630 23.263 10.572 1.00 22.26 N +ATOM 3516 CA ARG B 559 7.700 21.822 10.420 1.00 20.46 C +ATOM 3517 C ARG B 559 8.707 21.539 9.330 1.00 24.10 C +ATOM 3518 O ARG B 559 8.720 22.228 8.308 1.00 21.39 O +ATOM 3519 CB ARG B 559 6.318 21.189 10.124 1.00 18.89 C +ATOM 3520 CG ARG B 559 6.373 19.661 9.989 1.00 21.32 C +ATOM 3521 CD ARG B 559 5.029 19.019 10.254 1.00 22.45 C +ATOM 3522 NE ARG B 559 4.657 19.132 11.669 1.00 22.42 N +ATOM 3523 CZ ARG B 559 3.599 18.549 12.222 1.00 22.07 C +ATOM 3524 NH1 ARG B 559 2.799 17.775 11.494 1.00 17.11 N1+ +ATOM 3525 NH2 ARG B 559 3.342 18.718 13.507 1.00 10.63 N +ATOM 3526 N TYR B 560 9.585 20.549 9.583 1.00 23.21 N +ATOM 3527 CA TYR B 560 10.598 20.068 8.650 1.00 22.57 C +ATOM 3528 C TYR B 560 9.926 19.172 7.611 1.00 28.31 C +ATOM 3529 O TYR B 560 9.277 18.166 7.945 1.00 27.42 O +ATOM 3530 CB TYR B 560 11.697 19.290 9.394 1.00 23.44 C +ATOM 3531 CG TYR B 560 12.855 18.893 8.502 1.00 25.11 C +ATOM 3532 CD1 TYR B 560 13.861 19.802 8.183 1.00 27.11 C +ATOM 3533 CD2 TYR B 560 12.937 17.614 7.963 1.00 26.18 C +ATOM 3534 CE1 TYR B 560 14.920 19.448 7.344 1.00 29.37 C +ATOM 3535 CE2 TYR B 560 13.994 17.245 7.132 1.00 27.92 C +ATOM 3536 CZ TYR B 560 14.990 18.162 6.830 1.00 38.01 C +ATOM 3537 OH TYR B 560 16.039 17.797 6.008 1.00 39.50 O +ATOM 3538 N VAL B 561 10.030 19.590 6.344 1.00 25.46 N +ATOM 3539 CA VAL B 561 9.420 18.875 5.229 1.00 25.20 C +ATOM 3540 C VAL B 561 10.421 18.857 4.089 1.00 31.47 C +ATOM 3541 O VAL B 561 10.767 19.923 3.573 1.00 30.15 O +ATOM 3542 CB VAL B 561 8.083 19.518 4.745 1.00 27.22 C +ATOM 3543 CG1 VAL B 561 7.453 18.675 3.634 1.00 26.37 C +ATOM 3544 CG2 VAL B 561 7.106 19.721 5.888 1.00 26.76 C +ATOM 3545 N LEU B 562 10.853 17.653 3.678 1.00 31.47 N +ATOM 3546 CA LEU B 562 11.777 17.460 2.555 1.00 32.51 C +ATOM 3547 C LEU B 562 11.074 17.939 1.283 1.00 40.00 C +ATOM 3548 O LEU B 562 9.829 17.896 1.204 1.00 39.95 O +ATOM 3549 CB LEU B 562 12.137 15.958 2.399 1.00 32.53 C +ATOM 3550 CG LEU B 562 13.225 15.332 3.287 1.00 37.44 C +ATOM 3551 CD1 LEU B 562 14.351 16.311 3.620 1.00 37.09 C +ATOM 3552 CD2 LEU B 562 12.643 14.721 4.529 1.00 41.86 C +ATOM 3553 N ASP B 563 11.849 18.413 0.303 1.00 38.63 N +ATOM 3554 CA ASP B 563 11.239 18.883 -0.946 1.00 39.42 C +ATOM 3555 C ASP B 563 10.557 17.720 -1.643 1.00 44.62 C +ATOM 3556 O ASP B 563 11.067 16.595 -1.607 1.00 43.72 O +ATOM 3557 CB ASP B 563 12.255 19.561 -1.878 1.00 41.46 C +ATOM 3558 CG ASP B 563 13.018 20.729 -1.258 1.00 58.83 C +ATOM 3559 OD1 ASP B 563 12.406 21.493 -0.448 1.00 60.04 O +ATOM 3560 OD2 ASP B 563 14.209 20.918 -1.621 1.00 67.23 O1- +ATOM 3561 N ASP B 564 9.364 17.973 -2.209 1.00 42.41 N +ATOM 3562 CA ASP B 564 8.576 16.962 -2.930 1.00 42.81 C +ATOM 3563 C ASP B 564 8.086 15.814 -2.025 1.00 43.85 C +ATOM 3564 O ASP B 564 7.692 14.746 -2.507 1.00 44.04 O +ATOM 3565 CB ASP B 564 9.307 16.467 -4.207 1.00 46.08 C +ATOM 3566 CG ASP B 564 9.928 17.589 -5.039 1.00 62.93 C +ATOM 3567 OD1 ASP B 564 9.195 18.554 -5.384 1.00 64.48 O +ATOM 3568 OD2 ASP B 564 11.160 17.528 -5.299 1.00 69.98 O1- +ATOM 3569 N GLN B 565 8.034 16.084 -0.708 1.00 36.40 N +ATOM 3570 CA GLN B 565 7.517 15.170 0.291 1.00 33.93 C +ATOM 3571 C GLN B 565 6.226 15.758 0.899 1.00 33.34 C +ATOM 3572 O GLN B 565 6.018 16.972 0.912 1.00 31.48 O +ATOM 3573 CB GLN B 565 8.558 14.978 1.413 1.00 34.85 C +ATOM 3574 CG GLN B 565 8.087 14.052 2.561 1.00 32.35 C +ATOM 3575 CD GLN B 565 8.797 14.165 3.892 1.00 42.12 C +ATOM 3576 NE2 GLN B 565 8.611 13.149 4.707 1.00 30.90 N +ATOM 3577 OE1 GLN B 565 9.453 15.162 4.235 1.00 33.98 O +ATOM 3578 N TYR B 566 5.393 14.870 1.416 1.00 26.89 N +ATOM 3579 CA TYR B 566 4.240 15.150 2.219 1.00 26.13 C +ATOM 3580 C TYR B 566 4.552 14.560 3.587 1.00 29.65 C +ATOM 3581 O TYR B 566 5.249 13.541 3.688 1.00 30.66 O +ATOM 3582 CB TYR B 566 3.006 14.444 1.661 1.00 27.03 C +ATOM 3583 CG TYR B 566 2.439 15.097 0.427 1.00 29.99 C +ATOM 3584 CD1 TYR B 566 1.359 15.979 0.514 1.00 31.41 C +ATOM 3585 CD2 TYR B 566 2.961 14.814 -0.843 1.00 29.83 C +ATOM 3586 CE1 TYR B 566 0.791 16.535 -0.632 1.00 31.91 C +ATOM 3587 CE2 TYR B 566 2.438 15.413 -1.989 1.00 30.12 C +ATOM 3588 CZ TYR B 566 1.336 16.250 -1.882 1.00 35.20 C +ATOM 3589 OH TYR B 566 0.809 16.813 -3.013 1.00 30.34 O +ATOM 3590 N VAL B 567 4.020 15.171 4.635 1.00 23.48 N +ATOM 3591 CA VAL B 567 4.148 14.671 6.008 1.00 22.75 C +ATOM 3592 C VAL B 567 2.768 14.805 6.586 1.00 29.39 C +ATOM 3593 O VAL B 567 1.976 15.612 6.091 1.00 31.29 O +ATOM 3594 CB VAL B 567 5.189 15.419 6.912 1.00 25.62 C +ATOM 3595 CG1 VAL B 567 6.622 15.218 6.444 1.00 23.60 C +ATOM 3596 CG2 VAL B 567 4.850 16.907 7.087 1.00 25.21 C +ATOM 3597 N SER B 568 2.485 14.072 7.653 1.00 25.75 N +ATOM 3598 CA SER B 568 1.203 14.167 8.331 1.00 26.05 C +ATOM 3599 C SER B 568 0.998 15.580 8.926 1.00 29.37 C +ATOM 3600 O SER B 568 1.975 16.220 9.317 1.00 28.52 O +ATOM 3601 CB SER B 568 1.122 13.109 9.423 1.00 29.28 C +ATOM 3602 OG SER B 568 0.043 13.364 10.307 1.00 39.78 O +ATOM 3603 N SER B 569 -0.275 16.048 8.984 1.00 25.29 N +ATOM 3604 CA SER B 569 -0.697 17.339 9.571 1.00 23.97 C +ATOM 3605 C SER B 569 -0.847 17.224 11.120 1.00 26.33 C +ATOM 3606 O SER B 569 -1.106 18.225 11.801 1.00 23.72 O +ATOM 3607 CB SER B 569 -2.012 17.823 8.958 1.00 23.31 C +ATOM 3608 OG SER B 569 -3.073 16.926 9.214 1.00 29.20 O +ATOM 3609 N VAL B 570 -0.695 15.999 11.662 1.00 23.44 N +ATOM 3610 CA VAL B 570 -0.766 15.739 13.113 1.00 22.68 C +ATOM 3611 C VAL B 570 0.059 16.770 13.879 1.00 24.68 C +ATOM 3612 O VAL B 570 1.247 16.984 13.619 1.00 23.06 O +ATOM 3613 CB VAL B 570 -0.514 14.265 13.551 1.00 25.57 C +ATOM 3614 CG1 VAL B 570 0.960 13.853 13.384 1.00 25.55 C +ATOM 3615 CG2 VAL B 570 -0.961 14.047 14.985 1.00 24.92 C +ATOM 3616 N GLY B 571 -0.626 17.449 14.764 1.00 22.29 N +ATOM 3617 CA GLY B 571 -0.071 18.546 15.543 1.00 22.52 C +ATOM 3618 C GLY B 571 -1.139 19.580 15.747 1.00 25.63 C +ATOM 3619 O GLY B 571 -2.326 19.285 15.575 1.00 26.27 O +ATOM 3620 N THR B 572 -0.730 20.789 16.090 1.00 23.11 N +ATOM 3621 CA THR B 572 -1.620 21.929 16.319 1.00 22.52 C +ATOM 3622 C THR B 572 -2.412 22.178 15.071 1.00 27.17 C +ATOM 3623 O THR B 572 -1.857 22.082 13.984 1.00 27.06 O +ATOM 3624 CB THR B 572 -0.806 23.144 16.747 1.00 26.56 C +ATOM 3625 CG2 THR B 572 -1.693 24.393 17.054 1.00 19.77 C +ATOM 3626 OG1 THR B 572 -0.044 22.767 17.899 1.00 30.04 O +ATOM 3627 N LYS B 573 -3.715 22.400 15.215 1.00 26.02 N +ATOM 3628 CA LYS B 573 -4.564 22.675 14.066 1.00 26.94 C +ATOM 3629 C LYS B 573 -4.633 24.186 13.934 1.00 28.49 C +ATOM 3630 O LYS B 573 -4.915 24.881 14.911 1.00 28.82 O +ATOM 3631 CB LYS B 573 -5.955 22.032 14.224 1.00 31.25 C +ATOM 3632 CG LYS B 573 -6.688 21.832 12.913 1.00 52.03 C +ATOM 3633 CD LYS B 573 -8.192 21.652 13.114 1.00 65.09 C +ATOM 3634 CE LYS B 573 -9.020 22.203 11.968 1.00 71.32 C +ATOM 3635 NZ LYS B 573 -9.087 23.693 11.989 1.00 76.29 N1+ +ATOM 3636 N PHE B 574 -4.291 24.697 12.739 1.00 21.69 N +ATOM 3637 CA PHE B 574 -4.301 26.129 12.437 1.00 19.44 C +ATOM 3638 C PHE B 574 -5.552 26.579 11.623 1.00 22.69 C +ATOM 3639 O PHE B 574 -6.195 25.738 11.008 1.00 22.40 O +ATOM 3640 CB PHE B 574 -2.971 26.556 11.801 1.00 19.66 C +ATOM 3641 CG PHE B 574 -1.790 26.362 12.728 1.00 19.02 C +ATOM 3642 CD1 PHE B 574 -1.553 27.253 13.774 1.00 19.35 C +ATOM 3643 CD2 PHE B 574 -0.963 25.245 12.603 1.00 18.37 C +ATOM 3644 CE1 PHE B 574 -0.467 27.068 14.643 1.00 20.67 C +ATOM 3645 CE2 PHE B 574 0.116 25.058 13.472 1.00 22.11 C +ATOM 3646 CZ PHE B 574 0.376 25.984 14.471 1.00 20.03 C +ATOM 3647 N PRO B 575 -5.946 27.874 11.638 1.00 19.94 N +ATOM 3648 CA PRO B 575 -7.182 28.280 10.912 1.00 20.20 C +ATOM 3649 C PRO B 575 -7.266 27.782 9.465 1.00 26.45 C +ATOM 3650 O PRO B 575 -6.324 27.951 8.688 1.00 26.98 O +ATOM 3651 CB PRO B 575 -7.180 29.825 11.032 1.00 21.32 C +ATOM 3652 CG PRO B 575 -6.432 30.079 12.310 1.00 24.92 C +ATOM 3653 CD PRO B 575 -5.336 29.022 12.354 1.00 20.17 C +ATOM 3654 N VAL B 576 -8.395 27.132 9.124 1.00 24.34 N +ATOM 3655 CA VAL B 576 -8.612 26.520 7.805 1.00 24.53 C +ATOM 3656 C VAL B 576 -8.616 27.498 6.601 1.00 25.95 C +ATOM 3657 O VAL B 576 -8.300 27.087 5.490 1.00 26.95 O +ATOM 3658 CB VAL B 576 -9.760 25.458 7.695 1.00 28.50 C +ATOM 3659 CG1 VAL B 576 -9.745 24.395 8.787 1.00 29.68 C +ATOM 3660 CG2 VAL B 576 -11.139 26.083 7.514 1.00 27.70 C +ATOM 3661 N LYS B 577 -8.988 28.757 6.820 1.00 20.30 N +ATOM 3662 CA LYS B 577 -9.048 29.773 5.759 1.00 19.50 C +ATOM 3663 C LYS B 577 -7.677 30.142 5.186 1.00 23.88 C +ATOM 3664 O LYS B 577 -7.609 30.778 4.130 1.00 25.06 O +ATOM 3665 CB LYS B 577 -9.852 30.994 6.194 1.00 20.21 C +ATOM 3666 CG LYS B 577 -11.349 30.698 6.260 1.00 22.80 C +ATOM 3667 CD LYS B 577 -12.160 31.912 6.719 1.00 33.14 C +ATOM 3668 CE LYS B 577 -13.545 31.533 7.183 1.00 38.61 C +ATOM 3669 NZ LYS B 577 -14.408 32.727 7.358 1.00 41.63 N1+ +ATOM 3670 N TRP B 578 -6.584 29.688 5.858 1.00 18.58 N +ATOM 3671 CA TRP B 578 -5.212 29.905 5.405 1.00 17.86 C +ATOM 3672 C TRP B 578 -4.579 28.567 4.967 1.00 24.18 C +ATOM 3673 O TRP B 578 -3.428 28.548 4.538 1.00 25.50 O +ATOM 3674 CB TRP B 578 -4.380 30.589 6.503 1.00 15.44 C +ATOM 3675 CG TRP B 578 -4.647 32.064 6.646 1.00 15.41 C +ATOM 3676 CD1 TRP B 578 -3.878 33.088 6.162 1.00 18.17 C +ATOM 3677 CD2 TRP B 578 -5.748 32.677 7.332 1.00 14.79 C +ATOM 3678 CE2 TRP B 578 -5.588 34.085 7.214 1.00 19.52 C +ATOM 3679 CE3 TRP B 578 -6.857 32.182 8.032 1.00 15.92 C +ATOM 3680 NE1 TRP B 578 -4.432 34.307 6.507 1.00 18.04 N +ATOM 3681 CZ2 TRP B 578 -6.496 34.995 7.775 1.00 17.72 C +ATOM 3682 CZ3 TRP B 578 -7.767 33.091 8.571 1.00 17.68 C +ATOM 3683 CH2 TRP B 578 -7.581 34.477 8.442 1.00 17.81 C +ATOM 3684 N SER B 579 -5.346 27.470 5.021 1.00 19.11 N +ATOM 3685 CA SER B 579 -4.838 26.136 4.718 1.00 20.36 C +ATOM 3686 C SER B 579 -5.007 25.638 3.275 1.00 24.13 C +ATOM 3687 O SER B 579 -6.056 25.826 2.684 1.00 25.33 O +ATOM 3688 CB SER B 579 -5.402 25.104 5.704 1.00 24.10 C +ATOM 3689 OG SER B 579 -4.912 25.305 7.020 1.00 29.13 O +ATOM 3690 N ALA B 580 -4.014 24.929 2.741 1.00 18.80 N +ATOM 3691 CA ALA B 580 -4.062 24.340 1.402 1.00 19.18 C +ATOM 3692 C ALA B 580 -4.944 23.077 1.397 1.00 22.31 C +ATOM 3693 O ALA B 580 -5.122 22.473 2.464 1.00 19.52 O +ATOM 3694 CB ALA B 580 -2.655 23.988 0.954 1.00 19.89 C +ATOM 3695 N PRO B 581 -5.508 22.643 0.240 1.00 21.09 N +ATOM 3696 CA PRO B 581 -6.356 21.430 0.244 1.00 21.00 C +ATOM 3697 C PRO B 581 -5.720 20.150 0.794 1.00 23.35 C +ATOM 3698 O PRO B 581 -6.406 19.426 1.524 1.00 22.49 O +ATOM 3699 CB PRO B 581 -6.821 21.307 -1.211 1.00 22.80 C +ATOM 3700 CG PRO B 581 -6.698 22.699 -1.757 1.00 27.62 C +ATOM 3701 CD PRO B 581 -5.435 23.212 -1.118 1.00 23.39 C +ATOM 3702 N GLU B 582 -4.408 19.910 0.543 1.00 19.08 N +ATOM 3703 CA GLU B 582 -3.751 18.713 1.105 1.00 19.24 C +ATOM 3704 C GLU B 582 -3.841 18.664 2.654 1.00 21.98 C +ATOM 3705 O GLU B 582 -3.830 17.569 3.213 1.00 23.12 O +ATOM 3706 CB GLU B 582 -2.301 18.517 0.608 1.00 19.76 C +ATOM 3707 CG GLU B 582 -1.327 19.605 1.055 1.00 26.33 C +ATOM 3708 CD GLU B 582 -1.288 20.851 0.197 1.00 31.84 C +ATOM 3709 OE1 GLU B 582 -2.236 21.068 -0.598 1.00 21.12 O +ATOM 3710 OE2 GLU B 582 -0.298 21.611 0.314 1.00 20.22 O1- +ATOM 3711 N VAL B 583 -3.965 19.840 3.321 1.00 15.98 N +ATOM 3712 CA VAL B 583 -4.078 19.974 4.800 1.00 15.52 C +ATOM 3713 C VAL B 583 -5.538 19.721 5.237 1.00 24.37 C +ATOM 3714 O VAL B 583 -5.784 18.806 6.020 1.00 24.27 O +ATOM 3715 CB VAL B 583 -3.544 21.349 5.308 1.00 17.48 C +ATOM 3716 CG1 VAL B 583 -3.630 21.457 6.837 1.00 16.95 C +ATOM 3717 CG2 VAL B 583 -2.117 21.646 4.799 1.00 15.59 C +ATOM 3718 N PHE B 584 -6.513 20.493 4.697 1.00 24.07 N +ATOM 3719 CA PHE B 584 -7.907 20.287 5.072 1.00 25.38 C +ATOM 3720 C PHE B 584 -8.540 18.985 4.585 1.00 32.32 C +ATOM 3721 O PHE B 584 -9.471 18.492 5.208 1.00 32.03 O +ATOM 3722 CB PHE B 584 -8.799 21.518 4.789 1.00 26.48 C +ATOM 3723 CG PHE B 584 -9.015 21.968 3.354 1.00 26.69 C +ATOM 3724 CD1 PHE B 584 -9.769 21.201 2.473 1.00 27.59 C +ATOM 3725 CD2 PHE B 584 -8.587 23.223 2.932 1.00 25.89 C +ATOM 3726 CE1 PHE B 584 -10.041 21.653 1.187 1.00 27.42 C +ATOM 3727 CE2 PHE B 584 -8.866 23.676 1.652 1.00 27.43 C +ATOM 3728 CZ PHE B 584 -9.585 22.885 0.782 1.00 25.89 C +ATOM 3729 N HIS B 585 -8.044 18.439 3.486 1.00 32.78 N +ATOM 3730 CA HIS B 585 -8.599 17.224 2.902 1.00 34.21 C +ATOM 3731 C HIS B 585 -7.762 15.962 3.104 1.00 36.78 C +ATOM 3732 O HIS B 585 -8.323 14.920 3.445 1.00 36.84 O +ATOM 3733 CB HIS B 585 -8.943 17.433 1.409 1.00 36.01 C +ATOM 3734 CG HIS B 585 -9.722 16.300 0.827 1.00 40.94 C +ATOM 3735 CD2 HIS B 585 -11.044 16.020 0.920 1.00 43.58 C +ATOM 3736 ND1 HIS B 585 -9.099 15.283 0.115 1.00 43.47 N +ATOM 3737 CE1 HIS B 585 -10.060 14.438 -0.224 1.00 43.16 C +ATOM 3738 NE2 HIS B 585 -11.246 14.830 0.246 1.00 43.54 N +ATOM 3739 N TYR B 586 -6.461 16.017 2.833 1.00 32.74 N +ATOM 3740 CA TYR B 586 -5.647 14.806 2.933 1.00 33.20 C +ATOM 3741 C TYR B 586 -4.951 14.643 4.261 1.00 35.22 C +ATOM 3742 O TYR B 586 -4.329 13.601 4.493 1.00 34.80 O +ATOM 3743 CB TYR B 586 -4.685 14.659 1.731 1.00 36.15 C +ATOM 3744 CG TYR B 586 -5.416 14.530 0.405 1.00 41.64 C +ATOM 3745 CD1 TYR B 586 -6.010 13.324 0.023 1.00 44.48 C +ATOM 3746 CD2 TYR B 586 -5.553 15.620 -0.445 1.00 43.56 C +ATOM 3747 CE1 TYR B 586 -6.722 13.213 -1.174 1.00 46.06 C +ATOM 3748 CE2 TYR B 586 -6.252 15.518 -1.649 1.00 45.56 C +ATOM 3749 CZ TYR B 586 -6.838 14.314 -2.008 1.00 58.05 C +ATOM 3750 OH TYR B 586 -7.544 14.233 -3.187 1.00 65.67 O +ATOM 3751 N PHE B 587 -5.072 15.670 5.150 1.00 30.45 N +ATOM 3752 CA PHE B 587 -4.443 15.739 6.471 1.00 29.21 C +ATOM 3753 C PHE B 587 -2.936 15.569 6.347 1.00 30.59 C +ATOM 3754 O PHE B 587 -2.299 14.816 7.097 1.00 30.15 O +ATOM 3755 CB PHE B 587 -5.085 14.764 7.479 1.00 31.68 C +ATOM 3756 CG PHE B 587 -6.574 14.953 7.581 1.00 34.48 C +ATOM 3757 CD1 PHE B 587 -7.109 15.962 8.370 1.00 38.83 C +ATOM 3758 CD2 PHE B 587 -7.443 14.165 6.832 1.00 38.14 C +ATOM 3759 CE1 PHE B 587 -8.496 16.163 8.436 1.00 41.00 C +ATOM 3760 CE2 PHE B 587 -8.826 14.381 6.876 1.00 41.91 C +ATOM 3761 CZ PHE B 587 -9.346 15.374 7.685 1.00 40.18 C +ATOM 3762 N LYS B 588 -2.373 16.246 5.336 1.00 23.74 N +ATOM 3763 CA LYS B 588 -0.944 16.254 5.075 1.00 22.78 C +ATOM 3764 C LYS B 588 -0.474 17.666 4.798 1.00 24.66 C +ATOM 3765 O LYS B 588 -1.253 18.500 4.329 1.00 24.42 O +ATOM 3766 CB LYS B 588 -0.610 15.380 3.849 1.00 25.07 C +ATOM 3767 CG LYS B 588 -0.707 13.885 4.092 1.00 41.02 C +ATOM 3768 CD LYS B 588 -1.190 13.145 2.857 1.00 49.94 C +ATOM 3769 CE LYS B 588 -1.358 11.654 3.113 1.00 58.64 C +ATOM 3770 NZ LYS B 588 -2.593 11.085 2.468 1.00 63.41 N1+ +ATOM 3771 N TYR B 589 0.812 17.918 5.009 1.00 18.93 N +ATOM 3772 CA TYR B 589 1.451 19.162 4.599 1.00 17.94 C +ATOM 3773 C TYR B 589 2.350 18.769 3.445 1.00 23.31 C +ATOM 3774 O TYR B 589 2.887 17.665 3.444 1.00 23.40 O +ATOM 3775 CB TYR B 589 2.360 19.757 5.688 1.00 18.36 C +ATOM 3776 CG TYR B 589 1.645 20.363 6.871 1.00 19.38 C +ATOM 3777 CD1 TYR B 589 0.975 21.581 6.761 1.00 20.38 C +ATOM 3778 CD2 TYR B 589 1.700 19.761 8.122 1.00 20.53 C +ATOM 3779 CE1 TYR B 589 0.292 22.131 7.849 1.00 19.61 C +ATOM 3780 CE2 TYR B 589 1.038 20.304 9.218 1.00 22.10 C +ATOM 3781 CZ TYR B 589 0.323 21.484 9.078 1.00 31.61 C +ATOM 3782 OH TYR B 589 -0.323 21.985 10.185 1.00 35.41 O +ATOM 3783 N SER B 590 2.571 19.674 2.501 1.00 20.66 N +ATOM 3784 CA SER B 590 3.535 19.475 1.424 1.00 19.94 C +ATOM 3785 C SER B 590 4.559 20.612 1.649 1.00 22.83 C +ATOM 3786 O SER B 590 4.298 21.520 2.448 1.00 22.42 O +ATOM 3787 CB SER B 590 2.866 19.604 0.047 1.00 21.82 C +ATOM 3788 OG SER B 590 2.489 20.939 -0.280 1.00 22.03 O +ATOM 3789 N SER B 591 5.688 20.598 0.929 1.00 18.90 N +ATOM 3790 CA SER B 591 6.674 21.690 0.981 1.00 19.88 C +ATOM 3791 C SER B 591 6.109 23.006 0.358 1.00 23.12 C +ATOM 3792 O SER B 591 6.789 24.033 0.360 1.00 22.59 O +ATOM 3793 CB SER B 591 7.964 21.286 0.271 1.00 23.50 C +ATOM 3794 OG SER B 591 7.758 21.156 -1.126 1.00 32.38 O +ATOM 3795 N LYS B 592 4.856 22.972 -0.127 1.00 18.26 N +ATOM 3796 CA LYS B 592 4.188 24.119 -0.744 1.00 18.00 C +ATOM 3797 C LYS B 592 2.884 24.522 -0.023 1.00 20.85 C +ATOM 3798 O LYS B 592 2.156 25.376 -0.538 1.00 21.41 O +ATOM 3799 CB LYS B 592 3.879 23.817 -2.235 1.00 21.97 C +ATOM 3800 CG LYS B 592 5.086 23.423 -3.102 1.00 30.85 C +ATOM 3801 CD LYS B 592 5.671 24.587 -3.874 1.00 31.77 C +ATOM 3802 CE LYS B 592 6.874 24.198 -4.710 1.00 31.44 C +ATOM 3803 NZ LYS B 592 6.500 23.500 -5.977 1.00 28.09 N1+ +ATOM 3804 N SER B 593 2.584 23.934 1.162 1.00 16.36 N +ATOM 3805 CA SER B 593 1.360 24.262 1.923 1.00 16.11 C +ATOM 3806 C SER B 593 1.403 25.737 2.383 1.00 20.02 C +ATOM 3807 O SER B 593 0.393 26.404 2.571 1.00 20.52 O +ATOM 3808 CB SER B 593 1.257 23.364 3.150 1.00 17.94 C +ATOM 3809 OG SER B 593 0.887 22.055 2.776 1.00 23.42 O +ATOM 3810 N ASP B 594 2.617 26.144 2.649 1.00 17.36 N +ATOM 3811 CA ASP B 594 3.272 27.383 3.008 1.00 17.72 C +ATOM 3812 C ASP B 594 2.940 28.457 1.944 1.00 17.68 C +ATOM 3813 O ASP B 594 2.580 29.575 2.274 1.00 16.21 O +ATOM 3814 CB ASP B 594 4.803 27.011 2.872 1.00 20.76 C +ATOM 3815 CG ASP B 594 5.634 27.499 3.997 1.00 43.25 C +ATOM 3816 OD1 ASP B 594 5.056 27.968 4.979 1.00 51.09 O +ATOM 3817 OD2 ASP B 594 6.882 27.449 3.883 1.00 51.30 O1- +ATOM 3818 N VAL B 595 3.183 28.110 0.658 1.00 14.68 N +ATOM 3819 CA VAL B 595 2.985 28.952 -0.528 1.00 14.38 C +ATOM 3820 C VAL B 595 1.503 29.344 -0.646 1.00 18.37 C +ATOM 3821 O VAL B 595 1.210 30.522 -0.829 1.00 18.58 O +ATOM 3822 CB VAL B 595 3.589 28.270 -1.799 1.00 17.69 C +ATOM 3823 CG1 VAL B 595 3.331 29.083 -3.060 1.00 17.13 C +ATOM 3824 CG2 VAL B 595 5.089 28.044 -1.634 1.00 16.95 C +ATOM 3825 N TRP B 596 0.570 28.379 -0.458 1.00 15.53 N +ATOM 3826 CA TRP B 596 -0.877 28.658 -0.455 1.00 15.10 C +ATOM 3827 C TRP B 596 -1.194 29.779 0.570 1.00 20.47 C +ATOM 3828 O TRP B 596 -1.799 30.797 0.212 1.00 20.52 O +ATOM 3829 CB TRP B 596 -1.688 27.384 -0.130 1.00 13.13 C +ATOM 3830 CG TRP B 596 -3.165 27.624 -0.116 1.00 13.58 C +ATOM 3831 CD1 TRP B 596 -3.885 28.283 0.845 1.00 16.08 C +ATOM 3832 CD2 TRP B 596 -4.110 27.196 -1.106 1.00 13.45 C +ATOM 3833 CE2 TRP B 596 -5.387 27.634 -0.680 1.00 17.01 C +ATOM 3834 CE3 TRP B 596 -4.008 26.432 -2.284 1.00 15.22 C +ATOM 3835 NE1 TRP B 596 -5.217 28.295 0.515 1.00 15.41 N +ATOM 3836 CZ2 TRP B 596 -6.549 27.382 -1.413 1.00 16.06 C +ATOM 3837 CZ3 TRP B 596 -5.164 26.161 -3.003 1.00 17.79 C +ATOM 3838 CH2 TRP B 596 -6.416 26.641 -2.570 1.00 18.66 C +ATOM 3839 N ALA B 597 -0.745 29.602 1.832 1.00 16.90 N +ATOM 3840 CA ALA B 597 -0.967 30.577 2.907 1.00 15.01 C +ATOM 3841 C ALA B 597 -0.355 31.947 2.570 1.00 18.50 C +ATOM 3842 O ALA B 597 -0.930 32.985 2.929 1.00 17.92 O +ATOM 3843 CB ALA B 597 -0.402 30.044 4.203 1.00 15.24 C +ATOM 3844 N PHE B 598 0.788 31.961 1.846 1.00 14.31 N +ATOM 3845 CA PHE B 598 1.417 33.211 1.420 1.00 13.53 C +ATOM 3846 C PHE B 598 0.501 34.050 0.512 1.00 17.50 C +ATOM 3847 O PHE B 598 0.442 35.276 0.666 1.00 17.90 O +ATOM 3848 CB PHE B 598 2.799 32.982 0.799 1.00 14.31 C +ATOM 3849 CG PHE B 598 3.464 34.264 0.370 1.00 15.08 C +ATOM 3850 CD1 PHE B 598 3.834 35.220 1.305 1.00 17.27 C +ATOM 3851 CD2 PHE B 598 3.665 34.543 -0.976 1.00 16.81 C +ATOM 3852 CE1 PHE B 598 4.406 36.425 0.901 1.00 18.24 C +ATOM 3853 CE2 PHE B 598 4.245 35.741 -1.374 1.00 19.47 C +ATOM 3854 CZ PHE B 598 4.593 36.681 -0.438 1.00 17.42 C +ATOM 3855 N GLY B 599 -0.241 33.389 -0.377 1.00 14.13 N +ATOM 3856 CA GLY B 599 -1.227 34.055 -1.239 1.00 12.46 C +ATOM 3857 C GLY B 599 -2.337 34.683 -0.412 1.00 17.59 C +ATOM 3858 O GLY B 599 -2.725 35.828 -0.667 1.00 18.97 O +ATOM 3859 N ILE B 600 -2.815 33.966 0.640 1.00 14.37 N +ATOM 3860 CA ILE B 600 -3.847 34.489 1.541 1.00 14.31 C +ATOM 3861 C ILE B 600 -3.326 35.717 2.312 1.00 20.80 C +ATOM 3862 O ILE B 600 -4.023 36.736 2.413 1.00 20.87 O +ATOM 3863 CB ILE B 600 -4.565 33.416 2.425 1.00 16.75 C +ATOM 3864 CG1 ILE B 600 -5.106 32.216 1.585 1.00 16.83 C +ATOM 3865 CG2 ILE B 600 -5.706 34.060 3.269 1.00 16.85 C +ATOM 3866 CD1 ILE B 600 -6.216 32.408 0.461 1.00 10.46 C +ATOM 3867 N LEU B 601 -2.061 35.641 2.778 1.00 19.37 N +ATOM 3868 CA LEU B 601 -1.367 36.734 3.470 1.00 17.63 C +ATOM 3869 C LEU B 601 -1.295 37.944 2.518 1.00 21.55 C +ATOM 3870 O LEU B 601 -1.591 39.044 2.937 1.00 22.67 O +ATOM 3871 CB LEU B 601 0.040 36.294 3.946 1.00 16.63 C +ATOM 3872 CG LEU B 601 0.801 37.311 4.866 1.00 19.86 C +ATOM 3873 CD1 LEU B 601 1.735 36.590 5.823 1.00 18.50 C +ATOM 3874 CD2 LEU B 601 1.612 38.328 4.047 1.00 19.48 C +ATOM 3875 N MET B 602 -0.935 37.727 1.245 1.00 17.69 N +ATOM 3876 CA MET B 602 -0.858 38.787 0.235 1.00 18.00 C +ATOM 3877 C MET B 602 -2.220 39.456 0.073 1.00 23.75 C +ATOM 3878 O MET B 602 -2.303 40.678 0.028 1.00 24.26 O +ATOM 3879 CB MET B 602 -0.401 38.213 -1.105 1.00 19.14 C +ATOM 3880 CG MET B 602 1.077 38.065 -1.201 1.00 21.95 C +ATOM 3881 SD MET B 602 1.600 37.593 -2.883 1.00 25.07 S +ATOM 3882 CE MET B 602 1.421 39.150 -3.741 1.00 20.72 C +ATOM 3883 N TRP B 603 -3.284 38.645 0.034 1.00 21.78 N +ATOM 3884 CA TRP B 603 -4.656 39.106 -0.050 1.00 21.68 C +ATOM 3885 C TRP B 603 -5.015 39.969 1.191 1.00 26.64 C +ATOM 3886 O TRP B 603 -5.623 41.026 1.022 1.00 27.13 O +ATOM 3887 CB TRP B 603 -5.616 37.914 -0.247 1.00 19.70 C +ATOM 3888 CG TRP B 603 -7.030 38.348 -0.508 1.00 19.46 C +ATOM 3889 CD1 TRP B 603 -7.613 38.558 -1.719 1.00 22.07 C +ATOM 3890 CD2 TRP B 603 -8.010 38.709 0.478 1.00 18.24 C +ATOM 3891 CE2 TRP B 603 -9.170 39.122 -0.215 1.00 21.27 C +ATOM 3892 CE3 TRP B 603 -8.013 38.734 1.886 1.00 18.58 C +ATOM 3893 NE1 TRP B 603 -8.902 39.018 -1.553 1.00 20.81 N +ATOM 3894 CZ2 TRP B 603 -10.330 39.544 0.448 1.00 19.27 C +ATOM 3895 CZ3 TRP B 603 -9.150 39.182 2.542 1.00 19.65 C +ATOM 3896 CH2 TRP B 603 -10.296 39.569 1.826 1.00 19.65 C +ATOM 3897 N GLU B 604 -4.595 39.551 2.414 1.00 21.96 N +ATOM 3898 CA GLU B 604 -4.809 40.322 3.661 1.00 20.39 C +ATOM 3899 C GLU B 604 -4.107 41.671 3.587 1.00 24.06 C +ATOM 3900 O GLU B 604 -4.647 42.672 4.056 1.00 25.69 O +ATOM 3901 CB GLU B 604 -4.233 39.592 4.876 1.00 21.17 C +ATOM 3902 CG GLU B 604 -4.879 38.278 5.241 1.00 20.42 C +ATOM 3903 CD GLU B 604 -4.275 37.745 6.531 1.00 39.89 C +ATOM 3904 OE1 GLU B 604 -4.862 38.018 7.602 1.00 33.47 O +ATOM 3905 OE2 GLU B 604 -3.185 37.127 6.487 1.00 19.87 O1- +ATOM 3906 N VAL B 605 -2.891 41.700 3.016 1.00 20.33 N +ATOM 3907 CA VAL B 605 -2.096 42.918 2.884 1.00 19.90 C +ATOM 3908 C VAL B 605 -2.792 43.899 1.931 1.00 24.71 C +ATOM 3909 O VAL B 605 -3.111 45.021 2.332 1.00 24.79 O +ATOM 3910 CB VAL B 605 -0.625 42.600 2.495 1.00 22.69 C +ATOM 3911 CG1 VAL B 605 0.125 43.862 2.072 1.00 21.24 C +ATOM 3912 CG2 VAL B 605 0.104 41.884 3.648 1.00 21.87 C +ATOM 3913 N PHE B 606 -3.085 43.445 0.696 1.00 21.60 N +ATOM 3914 CA PHE B 606 -3.756 44.265 -0.315 1.00 20.83 C +ATOM 3915 C PHE B 606 -5.194 44.653 -0.023 1.00 25.04 C +ATOM 3916 O PHE B 606 -5.664 45.627 -0.594 1.00 27.63 O +ATOM 3917 CB PHE B 606 -3.539 43.711 -1.728 1.00 21.99 C +ATOM 3918 CG PHE B 606 -2.122 43.957 -2.192 1.00 22.25 C +ATOM 3919 CD1 PHE B 606 -1.761 45.178 -2.758 1.00 22.87 C +ATOM 3920 CD2 PHE B 606 -1.131 43.002 -1.992 1.00 22.80 C +ATOM 3921 CE1 PHE B 606 -0.445 45.417 -3.159 1.00 23.19 C +ATOM 3922 CE2 PHE B 606 0.190 43.246 -2.385 1.00 24.30 C +ATOM 3923 CZ PHE B 606 0.527 44.452 -2.955 1.00 21.96 C +ATOM 3924 N SER B 607 -5.874 43.957 0.899 1.00 20.50 N +ATOM 3925 CA SER B 607 -7.246 44.284 1.304 1.00 20.81 C +ATOM 3926 C SER B 607 -7.243 45.100 2.623 1.00 27.03 C +ATOM 3927 O SER B 607 -8.308 45.424 3.183 1.00 27.24 O +ATOM 3928 CB SER B 607 -8.053 43.001 1.461 1.00 24.77 C +ATOM 3929 OG SER B 607 -7.683 42.331 2.657 1.00 37.40 O +ATOM 3930 N LEU B 608 -6.012 45.407 3.120 1.00 24.03 N +ATOM 3931 CA LEU B 608 -5.720 46.161 4.344 1.00 22.34 C +ATOM 3932 C LEU B 608 -6.303 45.509 5.567 1.00 26.75 C +ATOM 3933 O LEU B 608 -6.896 46.180 6.421 1.00 28.35 O +ATOM 3934 CB LEU B 608 -6.135 47.643 4.242 1.00 22.14 C +ATOM 3935 CG LEU B 608 -5.705 48.405 2.991 1.00 26.26 C +ATOM 3936 CD1 LEU B 608 -6.349 49.806 2.966 1.00 25.04 C +ATOM 3937 CD2 LEU B 608 -4.155 48.443 2.856 1.00 28.01 C +ATOM 3938 N GLY B 609 -6.146 44.192 5.641 1.00 22.23 N +ATOM 3939 CA GLY B 609 -6.535 43.425 6.816 1.00 21.24 C +ATOM 3940 C GLY B 609 -7.943 42.899 6.923 1.00 23.30 C +ATOM 3941 O GLY B 609 -8.343 42.534 8.020 1.00 22.43 O +ATOM 3942 N LYS B 610 -8.673 42.800 5.806 1.00 21.67 N +ATOM 3943 CA LYS B 610 -10.014 42.203 5.751 1.00 22.99 C +ATOM 3944 C LYS B 610 -9.911 40.715 6.050 1.00 28.50 C +ATOM 3945 O LYS B 610 -8.862 40.110 5.848 1.00 28.40 O +ATOM 3946 CB LYS B 610 -10.628 42.396 4.346 1.00 26.27 C +ATOM 3947 CG LYS B 610 -11.372 43.701 4.192 1.00 43.17 C +ATOM 3948 CD LYS B 610 -12.010 43.819 2.815 1.00 55.18 C +ATOM 3949 CE LYS B 610 -12.499 45.225 2.581 1.00 63.12 C +ATOM 3950 NZ LYS B 610 -12.626 45.535 1.140 1.00 73.64 N1+ +ATOM 3951 N MET B 611 -10.985 40.132 6.549 1.00 29.38 N +ATOM 3952 CA MET B 611 -11.034 38.706 6.854 1.00 31.94 C +ATOM 3953 C MET B 611 -11.261 37.943 5.527 1.00 32.68 C +ATOM 3954 O MET B 611 -12.210 38.272 4.802 1.00 31.82 O +ATOM 3955 CB MET B 611 -12.138 38.433 7.903 1.00 36.81 C +ATOM 3956 CG MET B 611 -12.491 36.955 8.109 1.00 44.16 C +ATOM 3957 SD MET B 611 -11.274 36.014 9.076 1.00 51.73 S +ATOM 3958 CE MET B 611 -12.225 34.506 9.408 1.00 48.92 C +ATOM 3959 N PRO B 612 -10.379 36.977 5.145 1.00 26.68 N +ATOM 3960 CA PRO B 612 -10.611 36.241 3.880 1.00 25.18 C +ATOM 3961 C PRO B 612 -11.868 35.388 3.978 1.00 28.73 C +ATOM 3962 O PRO B 612 -12.143 34.836 5.050 1.00 26.87 O +ATOM 3963 CB PRO B 612 -9.347 35.380 3.715 1.00 25.61 C +ATOM 3964 CG PRO B 612 -8.835 35.209 5.071 1.00 29.81 C +ATOM 3965 CD PRO B 612 -9.196 36.456 5.857 1.00 25.95 C +ATOM 3966 N TYR B 613 -12.631 35.293 2.865 1.00 27.73 N +ATOM 3967 CA TYR B 613 -13.876 34.523 2.761 1.00 28.37 C +ATOM 3968 C TYR B 613 -14.877 35.018 3.802 1.00 39.10 C +ATOM 3969 O TYR B 613 -15.533 34.221 4.496 1.00 39.57 O +ATOM 3970 CB TYR B 613 -13.629 33.001 2.886 1.00 27.52 C +ATOM 3971 CG TYR B 613 -12.485 32.449 2.063 1.00 26.83 C +ATOM 3972 CD1 TYR B 613 -12.661 32.121 0.717 1.00 27.15 C +ATOM 3973 CD2 TYR B 613 -11.251 32.163 2.653 1.00 26.14 C +ATOM 3974 CE1 TYR B 613 -11.619 31.570 -0.033 1.00 27.43 C +ATOM 3975 CE2 TYR B 613 -10.214 31.591 1.922 1.00 26.34 C +ATOM 3976 CZ TYR B 613 -10.398 31.297 0.580 1.00 30.22 C +ATOM 3977 OH TYR B 613 -9.346 30.770 -0.135 1.00 27.80 O +ATOM 3978 N ASP B 614 -14.912 36.371 3.907 1.00 40.47 N +ATOM 3979 CA ASP B 614 -15.717 37.292 4.715 1.00 42.35 C +ATOM 3980 C ASP B 614 -16.764 36.579 5.583 1.00 49.05 C +ATOM 3981 O ASP B 614 -16.467 36.259 6.730 1.00 49.72 O +ATOM 3982 CB ASP B 614 -16.326 38.373 3.762 1.00 45.12 C +ATOM 3983 CG ASP B 614 -17.262 39.455 4.308 1.00 62.54 C +ATOM 3984 OD1 ASP B 614 -17.207 39.743 5.535 1.00 65.60 O +ATOM 3985 OD2 ASP B 614 -17.998 40.067 3.494 1.00 66.17 O1- +ATOM 3986 N LEU B 615 -17.930 36.244 5.026 1.00 47.04 N +ATOM 3987 CA LEU B 615 -18.954 35.611 5.838 1.00 48.43 C +ATOM 3988 C LEU B 615 -19.229 34.125 5.631 1.00 51.14 C +ATOM 3989 O LEU B 615 -20.196 33.603 6.201 1.00 52.44 O +ATOM 3990 CB LEU B 615 -20.223 36.475 5.965 1.00 49.43 C +ATOM 3991 CG LEU B 615 -20.106 37.620 6.977 1.00 54.62 C +ATOM 3992 CD1 LEU B 615 -21.013 38.783 6.594 1.00 54.62 C +ATOM 3993 CD2 LEU B 615 -20.348 37.126 8.417 1.00 57.21 C +ATOM 3994 N TYR B 616 -18.359 33.427 4.867 1.00 44.11 N +ATOM 3995 CA TYR B 616 -18.443 31.982 4.786 1.00 41.91 C +ATOM 3996 C TYR B 616 -17.924 31.352 6.078 1.00 41.22 C +ATOM 3997 O TYR B 616 -17.105 31.937 6.792 1.00 40.75 O +ATOM 3998 CB TYR B 616 -17.662 31.434 3.597 1.00 43.74 C +ATOM 3999 CG TYR B 616 -18.235 31.860 2.270 1.00 47.87 C +ATOM 4000 CD1 TYR B 616 -19.418 31.305 1.787 1.00 50.37 C +ATOM 4001 CD2 TYR B 616 -17.586 32.798 1.480 1.00 49.74 C +ATOM 4002 CE1 TYR B 616 -19.943 31.680 0.550 1.00 51.95 C +ATOM 4003 CE2 TYR B 616 -18.093 33.174 0.235 1.00 51.54 C +ATOM 4004 CZ TYR B 616 -19.281 32.622 -0.221 1.00 59.88 C +ATOM 4005 OH TYR B 616 -19.793 33.000 -1.439 1.00 60.53 O +ATOM 4006 N THR B 617 -18.419 30.157 6.376 1.00 34.55 N +ATOM 4007 CA THR B 617 -17.988 29.364 7.516 1.00 32.84 C +ATOM 4008 C THR B 617 -16.789 28.524 7.030 1.00 34.33 C +ATOM 4009 O THR B 617 -16.549 28.460 5.828 1.00 32.69 O +ATOM 4010 CB THR B 617 -19.136 28.429 7.965 1.00 36.87 C +ATOM 4011 CG2 THR B 617 -20.407 29.178 8.308 1.00 30.67 C +ATOM 4012 OG1 THR B 617 -19.376 27.448 6.951 1.00 39.38 O +ATOM 4013 N ASN B 618 -16.089 27.836 7.951 1.00 30.56 N +ATOM 4014 CA ASN B 618 -14.975 26.952 7.637 1.00 30.09 C +ATOM 4015 C ASN B 618 -15.400 25.806 6.725 1.00 33.99 C +ATOM 4016 O ASN B 618 -14.727 25.542 5.717 1.00 33.91 O +ATOM 4017 CB ASN B 618 -14.283 26.469 8.909 1.00 30.42 C +ATOM 4018 CG ASN B 618 -13.551 27.580 9.627 1.00 45.06 C +ATOM 4019 ND2 ASN B 618 -13.351 27.405 10.923 1.00 36.62 N +ATOM 4020 OD1 ASN B 618 -13.160 28.599 9.032 1.00 35.31 O +ATOM 4021 N SER B 619 -16.559 25.197 7.011 1.00 29.06 N +ATOM 4022 CA SER B 619 -17.117 24.128 6.176 1.00 27.74 C +ATOM 4023 C SER B 619 -17.462 24.635 4.772 1.00 29.48 C +ATOM 4024 O SER B 619 -17.187 23.945 3.790 1.00 29.20 O +ATOM 4025 CB SER B 619 -18.334 23.505 6.844 1.00 32.33 C +ATOM 4026 OG SER B 619 -17.906 22.823 8.012 1.00 45.38 O +ATOM 4027 N GLU B 620 -18.015 25.859 4.674 1.00 25.58 N +ATOM 4028 CA GLU B 620 -18.329 26.469 3.381 1.00 25.71 C +ATOM 4029 C GLU B 620 -17.050 26.707 2.543 1.00 29.59 C +ATOM 4030 O GLU B 620 -17.006 26.308 1.377 1.00 29.35 O +ATOM 4031 CB GLU B 620 -19.148 27.765 3.555 1.00 26.81 C +ATOM 4032 CG GLU B 620 -20.614 27.489 3.862 1.00 36.78 C +ATOM 4033 CD GLU B 620 -21.467 28.633 4.383 1.00 55.98 C +ATOM 4034 OE1 GLU B 620 -20.921 29.721 4.675 1.00 40.04 O +ATOM 4035 OE2 GLU B 620 -22.692 28.426 4.529 1.00 57.88 O1- +ATOM 4036 N VAL B 621 -16.010 27.309 3.159 1.00 24.68 N +ATOM 4037 CA VAL B 621 -14.722 27.581 2.520 1.00 24.92 C +ATOM 4038 C VAL B 621 -14.123 26.289 1.985 1.00 27.74 C +ATOM 4039 O VAL B 621 -13.738 26.232 0.827 1.00 27.61 O +ATOM 4040 CB VAL B 621 -13.719 28.299 3.482 1.00 28.69 C +ATOM 4041 CG1 VAL B 621 -12.298 28.381 2.879 1.00 27.80 C +ATOM 4042 CG2 VAL B 621 -14.234 29.677 3.873 1.00 28.62 C +ATOM 4043 N VAL B 622 -14.043 25.259 2.838 1.00 24.69 N +ATOM 4044 CA VAL B 622 -13.463 23.976 2.470 1.00 24.67 C +ATOM 4045 C VAL B 622 -14.147 23.467 1.197 1.00 29.50 C +ATOM 4046 O VAL B 622 -13.451 23.141 0.249 1.00 30.06 O +ATOM 4047 CB VAL B 622 -13.457 22.975 3.650 1.00 27.92 C +ATOM 4048 CG1 VAL B 622 -13.322 21.530 3.174 1.00 27.79 C +ATOM 4049 CG2 VAL B 622 -12.349 23.328 4.629 1.00 27.29 C +ATOM 4050 N LEU B 623 -15.487 23.516 1.143 1.00 26.16 N +ATOM 4051 CA LEU B 623 -16.252 23.093 -0.020 1.00 26.59 C +ATOM 4052 C LEU B 623 -16.049 23.961 -1.259 1.00 26.16 C +ATOM 4053 O LEU B 623 -15.781 23.417 -2.324 1.00 26.33 O +ATOM 4054 CB LEU B 623 -17.741 22.916 0.312 1.00 27.91 C +ATOM 4055 CG LEU B 623 -18.625 22.423 -0.831 1.00 35.00 C +ATOM 4056 CD1 LEU B 623 -18.138 21.071 -1.382 1.00 36.36 C +ATOM 4057 CD2 LEU B 623 -20.056 22.367 -0.414 1.00 38.03 C +ATOM 4058 N LYS B 624 -16.168 25.276 -1.128 1.00 20.97 N +ATOM 4059 CA LYS B 624 -15.975 26.215 -2.238 1.00 20.20 C +ATOM 4060 C LYS B 624 -14.571 26.141 -2.833 1.00 25.88 C +ATOM 4061 O LYS B 624 -14.440 26.080 -4.057 1.00 26.94 O +ATOM 4062 CB LYS B 624 -16.319 27.644 -1.816 1.00 21.36 C +ATOM 4063 CG LYS B 624 -17.822 27.853 -1.556 1.00 36.01 C +ATOM 4064 CD LYS B 624 -18.252 29.308 -1.712 1.00 49.74 C +ATOM 4065 CE LYS B 624 -18.714 29.613 -3.124 1.00 81.17 C +ATOM 4066 NZ LYS B 624 -19.173 31.024 -3.274 1.00 96.75 N1+ +ATOM 4067 N VAL B 625 -13.524 26.072 -1.971 1.00 20.79 N +ATOM 4068 CA VAL B 625 -12.126 25.947 -2.408 1.00 20.36 C +ATOM 4069 C VAL B 625 -11.947 24.644 -3.204 1.00 26.16 C +ATOM 4070 O VAL B 625 -11.316 24.653 -4.260 1.00 27.05 O +ATOM 4071 CB VAL B 625 -11.115 26.074 -1.220 1.00 23.29 C +ATOM 4072 CG1 VAL B 625 -9.716 25.568 -1.584 1.00 21.38 C +ATOM 4073 CG2 VAL B 625 -11.055 27.507 -0.693 1.00 23.09 C +ATOM 4074 N SER B 626 -12.525 23.535 -2.705 1.00 23.76 N +ATOM 4075 CA SER B 626 -12.481 22.224 -3.352 1.00 23.10 C +ATOM 4076 C SER B 626 -13.097 22.291 -4.733 1.00 26.90 C +ATOM 4077 O SER B 626 -12.616 21.615 -5.641 1.00 28.31 O +ATOM 4078 CB SER B 626 -13.220 21.193 -2.510 1.00 24.89 C +ATOM 4079 OG SER B 626 -12.633 21.118 -1.226 1.00 26.62 O +ATOM 4080 N GLN B 627 -14.120 23.141 -4.897 1.00 22.20 N +ATOM 4081 CA GLN B 627 -14.824 23.331 -6.146 1.00 21.87 C +ATOM 4082 C GLN B 627 -14.079 24.217 -7.162 1.00 28.15 C +ATOM 4083 O GLN B 627 -14.453 24.216 -8.332 1.00 27.98 O +ATOM 4084 CB GLN B 627 -16.237 23.855 -5.883 1.00 22.87 C +ATOM 4085 CG GLN B 627 -17.160 22.831 -5.217 1.00 27.13 C +ATOM 4086 CD GLN B 627 -18.497 23.442 -4.851 1.00 46.31 C +ATOM 4087 NE2 GLN B 627 -19.550 22.867 -5.352 1.00 44.47 N +ATOM 4088 OE1 GLN B 627 -18.605 24.471 -4.169 1.00 44.95 O +ATOM 4089 N GLY B 628 -13.051 24.951 -6.717 1.00 25.27 N +ATOM 4090 CA GLY B 628 -12.286 25.870 -7.559 1.00 23.69 C +ATOM 4091 C GLY B 628 -12.404 27.343 -7.214 1.00 24.40 C +ATOM 4092 O GLY B 628 -11.678 28.152 -7.785 1.00 21.55 O +ATOM 4093 N HIS B 629 -13.304 27.711 -6.279 1.00 23.59 N +ATOM 4094 CA HIS B 629 -13.499 29.104 -5.846 1.00 25.03 C +ATOM 4095 C HIS B 629 -12.219 29.647 -5.165 1.00 26.69 C +ATOM 4096 O HIS B 629 -11.581 28.946 -4.362 1.00 26.03 O +ATOM 4097 CB HIS B 629 -14.730 29.232 -4.916 1.00 28.11 C +ATOM 4098 CG HIS B 629 -14.847 30.566 -4.214 1.00 34.51 C +ATOM 4099 CD2 HIS B 629 -14.634 30.891 -2.908 1.00 38.21 C +ATOM 4100 ND1 HIS B 629 -15.197 31.734 -4.906 1.00 37.78 N +ATOM 4101 CE1 HIS B 629 -15.184 32.713 -4.005 1.00 37.50 C +ATOM 4102 NE2 HIS B 629 -14.864 32.259 -2.786 1.00 38.09 N +ATOM 4103 N ARG B 630 -11.826 30.867 -5.532 1.00 21.24 N +ATOM 4104 CA ARG B 630 -10.661 31.557 -4.974 1.00 20.56 C +ATOM 4105 C ARG B 630 -11.019 32.977 -4.550 1.00 25.11 C +ATOM 4106 O ARG B 630 -12.049 33.499 -4.970 1.00 25.12 O +ATOM 4107 CB ARG B 630 -9.509 31.587 -5.987 1.00 19.40 C +ATOM 4108 CG ARG B 630 -8.897 30.222 -6.292 1.00 20.99 C +ATOM 4109 CD ARG B 630 -8.340 29.503 -5.064 1.00 13.96 C +ATOM 4110 NE ARG B 630 -7.747 28.214 -5.437 1.00 16.46 N +ATOM 4111 CZ ARG B 630 -8.409 27.060 -5.462 1.00 28.91 C +ATOM 4112 NH1 ARG B 630 -9.692 27.013 -5.119 1.00 15.29 N1+ +ATOM 4113 NH2 ARG B 630 -7.792 25.943 -5.824 1.00 17.57 N +ATOM 4114 N LEU B 631 -10.162 33.616 -3.739 1.00 21.63 N +ATOM 4115 CA LEU B 631 -10.381 34.979 -3.300 1.00 19.75 C +ATOM 4116 C LEU B 631 -10.259 35.934 -4.497 1.00 26.48 C +ATOM 4117 O LEU B 631 -9.388 35.746 -5.357 1.00 27.44 O +ATOM 4118 CB LEU B 631 -9.384 35.372 -2.208 1.00 18.99 C +ATOM 4119 CG LEU B 631 -9.545 34.702 -0.846 1.00 22.32 C +ATOM 4120 CD1 LEU B 631 -8.301 34.925 0.005 1.00 22.50 C +ATOM 4121 CD2 LEU B 631 -10.770 35.194 -0.118 1.00 18.50 C +ATOM 4122 N TYR B 632 -11.170 36.930 -4.559 1.00 22.34 N +ATOM 4123 CA TYR B 632 -11.238 37.981 -5.581 1.00 21.78 C +ATOM 4124 C TYR B 632 -10.000 38.914 -5.412 1.00 22.93 C +ATOM 4125 O TYR B 632 -9.412 38.965 -4.331 1.00 18.74 O +ATOM 4126 CB TYR B 632 -12.551 38.813 -5.394 1.00 24.84 C +ATOM 4127 CG TYR B 632 -12.612 39.632 -4.098 1.00 28.75 C +ATOM 4128 CD1 TYR B 632 -11.998 40.875 -4.004 1.00 31.14 C +ATOM 4129 CD2 TYR B 632 -13.283 39.155 -2.975 1.00 30.35 C +ATOM 4130 CE1 TYR B 632 -11.983 41.588 -2.807 1.00 34.62 C +ATOM 4131 CE2 TYR B 632 -13.340 39.899 -1.789 1.00 31.84 C +ATOM 4132 CZ TYR B 632 -12.664 41.106 -1.699 1.00 42.48 C +ATOM 4133 OH TYR B 632 -12.677 41.859 -0.529 1.00 44.74 O +ATOM 4134 N ARG B 633 -9.672 39.697 -6.452 1.00 21.02 N +ATOM 4135 CA ARG B 633 -8.587 40.667 -6.417 1.00 21.78 C +ATOM 4136 C ARG B 633 -8.939 41.860 -5.544 1.00 27.62 C +ATOM 4137 O ARG B 633 -9.905 42.544 -5.868 1.00 28.99 O +ATOM 4138 CB ARG B 633 -8.257 41.163 -7.832 1.00 21.83 C +ATOM 4139 CG ARG B 633 -7.064 42.143 -7.887 1.00 32.83 C +ATOM 4140 CD ARG B 633 -6.863 42.742 -9.280 1.00 33.76 C +ATOM 4141 NE ARG B 633 -8.087 43.414 -9.725 1.00 36.84 N +ATOM 4142 CZ ARG B 633 -8.433 44.663 -9.423 1.00 41.84 C +ATOM 4143 NH1 ARG B 633 -7.606 45.444 -8.741 1.00 32.16 N1+ +ATOM 4144 NH2 ARG B 633 -9.600 45.144 -9.818 1.00 31.62 N +ATOM 4145 N PRO B 634 -8.164 42.162 -4.471 1.00 24.27 N +ATOM 4146 CA PRO B 634 -8.415 43.402 -3.715 1.00 23.58 C +ATOM 4147 C PRO B 634 -8.097 44.585 -4.634 1.00 26.54 C +ATOM 4148 O PRO B 634 -7.161 44.510 -5.442 1.00 24.80 O +ATOM 4149 CB PRO B 634 -7.435 43.306 -2.538 1.00 25.08 C +ATOM 4150 CG PRO B 634 -6.970 41.857 -2.520 1.00 28.49 C +ATOM 4151 CD PRO B 634 -6.966 41.471 -3.951 1.00 24.35 C +ATOM 4152 N HIS B 635 -8.911 45.644 -4.580 1.00 26.87 N +ATOM 4153 CA HIS B 635 -8.723 46.799 -5.466 1.00 29.57 C +ATOM 4154 C HIS B 635 -7.328 47.413 -5.519 1.00 30.56 C +ATOM 4155 O HIS B 635 -6.934 47.856 -6.593 1.00 29.97 O +ATOM 4156 CB HIS B 635 -9.873 47.808 -5.323 1.00 32.95 C +ATOM 4157 CG HIS B 635 -9.476 49.181 -4.934 1.00 38.86 C +ATOM 4158 CD2 HIS B 635 -9.248 49.700 -3.707 1.00 42.79 C +ATOM 4159 ND1 HIS B 635 -9.270 50.175 -5.887 1.00 42.07 N +ATOM 4160 CE1 HIS B 635 -8.938 51.268 -5.207 1.00 42.43 C +ATOM 4161 NE2 HIS B 635 -8.950 51.045 -3.888 1.00 42.98 N +ATOM 4162 N LEU B 636 -6.554 47.373 -4.394 1.00 25.45 N +ATOM 4163 CA LEU B 636 -5.194 47.937 -4.342 1.00 24.16 C +ATOM 4164 C LEU B 636 -4.131 47.148 -5.068 1.00 28.76 C +ATOM 4165 O LEU B 636 -3.057 47.670 -5.350 1.00 29.44 O +ATOM 4166 CB LEU B 636 -4.763 48.259 -2.896 1.00 24.10 C +ATOM 4167 CG LEU B 636 -5.583 49.371 -2.187 1.00 28.35 C +ATOM 4168 CD1 LEU B 636 -5.294 49.395 -0.710 1.00 27.55 C +ATOM 4169 CD2 LEU B 636 -5.323 50.729 -2.794 1.00 31.52 C +ATOM 4170 N ALA B 637 -4.407 45.893 -5.362 1.00 25.73 N +ATOM 4171 CA ALA B 637 -3.466 45.007 -6.025 1.00 24.03 C +ATOM 4172 C ALA B 637 -3.592 45.104 -7.544 1.00 28.17 C +ATOM 4173 O ALA B 637 -4.688 44.962 -8.099 1.00 27.29 O +ATOM 4174 CB ALA B 637 -3.706 43.570 -5.562 1.00 24.18 C +ATOM 4175 N SER B 638 -2.460 45.309 -8.220 1.00 24.73 N +ATOM 4176 CA SER B 638 -2.408 45.326 -9.679 1.00 23.89 C +ATOM 4177 C SER B 638 -2.787 43.919 -10.236 1.00 30.72 C +ATOM 4178 O SER B 638 -2.843 42.944 -9.486 1.00 30.84 O +ATOM 4179 CB SER B 638 -1.005 45.699 -10.147 1.00 22.87 C +ATOM 4180 OG SER B 638 -0.118 44.592 -10.147 1.00 28.82 O +ATOM 4181 N ASP B 639 -2.969 43.807 -11.553 1.00 28.62 N +ATOM 4182 CA ASP B 639 -3.270 42.520 -12.172 1.00 28.54 C +ATOM 4183 C ASP B 639 -2.089 41.547 -12.108 1.00 32.13 C +ATOM 4184 O ASP B 639 -2.304 40.349 -11.918 1.00 31.73 O +ATOM 4185 CB ASP B 639 -3.849 42.706 -13.570 1.00 30.23 C +ATOM 4186 CG ASP B 639 -5.196 43.407 -13.482 1.00 53.96 C +ATOM 4187 OD1 ASP B 639 -6.208 42.719 -13.212 1.00 55.60 O +ATOM 4188 OD2 ASP B 639 -5.218 44.662 -13.538 1.00 69.17 O1- +ATOM 4189 N THR B 640 -0.850 42.078 -12.172 1.00 27.99 N +ATOM 4190 CA THR B 640 0.387 41.296 -12.057 1.00 27.39 C +ATOM 4191 C THR B 640 0.536 40.707 -10.653 1.00 30.54 C +ATOM 4192 O THR B 640 0.922 39.551 -10.528 1.00 32.89 O +ATOM 4193 CB THR B 640 1.640 42.131 -12.510 1.00 30.49 C +ATOM 4194 CG2 THR B 640 2.972 41.376 -12.381 1.00 22.48 C +ATOM 4195 OG1 THR B 640 1.460 42.694 -13.811 1.00 29.59 O +ATOM 4196 N ILE B 641 0.215 41.482 -9.622 1.00 25.63 N +ATOM 4197 CA ILE B 641 0.299 41.096 -8.210 1.00 24.81 C +ATOM 4198 C ILE B 641 -0.763 40.035 -7.909 1.00 27.92 C +ATOM 4199 O ILE B 641 -0.480 39.029 -7.246 1.00 26.20 O +ATOM 4200 CB ILE B 641 0.191 42.365 -7.300 1.00 27.57 C +ATOM 4201 CG1 ILE B 641 1.505 43.179 -7.374 1.00 28.03 C +ATOM 4202 CG2 ILE B 641 -0.164 41.990 -5.854 1.00 28.03 C +ATOM 4203 CD1 ILE B 641 1.484 44.572 -6.802 1.00 30.80 C +ATOM 4204 N TYR B 642 -1.979 40.250 -8.423 1.00 25.32 N +ATOM 4205 CA TYR B 642 -3.067 39.299 -8.242 1.00 24.35 C +ATOM 4206 C TYR B 642 -2.730 37.947 -8.874 1.00 26.78 C +ATOM 4207 O TYR B 642 -3.071 36.904 -8.325 1.00 27.91 O +ATOM 4208 CB TYR B 642 -4.368 39.841 -8.824 1.00 24.56 C +ATOM 4209 CG TYR B 642 -5.524 38.902 -8.559 1.00 25.36 C +ATOM 4210 CD1 TYR B 642 -5.816 38.472 -7.267 1.00 26.98 C +ATOM 4211 CD2 TYR B 642 -6.265 38.366 -9.607 1.00 24.67 C +ATOM 4212 CE1 TYR B 642 -6.868 37.593 -7.018 1.00 28.76 C +ATOM 4213 CE2 TYR B 642 -7.329 37.498 -9.366 1.00 24.57 C +ATOM 4214 CZ TYR B 642 -7.630 37.120 -8.071 1.00 32.18 C +ATOM 4215 OH TYR B 642 -8.674 36.267 -7.827 1.00 33.72 O +ATOM 4216 N GLN B 643 -2.039 37.977 -10.015 1.00 21.77 N +ATOM 4217 CA GLN B 643 -1.597 36.789 -10.736 1.00 21.59 C +ATOM 4218 C GLN B 643 -0.575 36.039 -9.900 1.00 25.34 C +ATOM 4219 O GLN B 643 -0.619 34.815 -9.859 1.00 25.14 O +ATOM 4220 CB GLN B 643 -1.019 37.169 -12.105 1.00 22.98 C +ATOM 4221 CG GLN B 643 -1.511 36.256 -13.209 1.00 48.24 C +ATOM 4222 CD GLN B 643 -2.983 36.409 -13.543 1.00 78.31 C +ATOM 4223 NE2 GLN B 643 -3.669 35.285 -13.632 1.00 78.73 N +ATOM 4224 OE1 GLN B 643 -3.488 37.500 -13.827 1.00 72.44 O +ATOM 4225 N ILE B 644 0.296 36.776 -9.179 1.00 21.38 N +ATOM 4226 CA ILE B 644 1.262 36.176 -8.273 1.00 20.97 C +ATOM 4227 C ILE B 644 0.504 35.515 -7.109 1.00 22.91 C +ATOM 4228 O ILE B 644 0.785 34.358 -6.795 1.00 23.17 O +ATOM 4229 CB ILE B 644 2.352 37.205 -7.823 1.00 23.31 C +ATOM 4230 CG1 ILE B 644 3.301 37.556 -8.987 1.00 23.05 C +ATOM 4231 CG2 ILE B 644 3.138 36.718 -6.593 1.00 21.64 C +ATOM 4232 CD1 ILE B 644 4.079 38.932 -8.779 1.00 21.90 C +ATOM 4233 N MET B 645 -0.460 36.222 -6.492 1.00 18.41 N +ATOM 4234 CA MET B 645 -1.180 35.594 -5.391 1.00 19.04 C +ATOM 4235 C MET B 645 -2.000 34.378 -5.820 1.00 20.37 C +ATOM 4236 O MET B 645 -2.022 33.391 -5.102 1.00 18.38 O +ATOM 4237 CB MET B 645 -1.904 36.587 -4.431 1.00 22.07 C +ATOM 4238 CG MET B 645 -3.197 37.141 -4.926 1.00 26.86 C +ATOM 4239 SD MET B 645 -3.796 38.500 -3.882 1.00 33.10 S +ATOM 4240 CE MET B 645 -5.462 38.264 -4.042 1.00 30.29 C +ATOM 4241 N TYR B 646 -2.585 34.430 -7.032 1.00 17.37 N +ATOM 4242 CA TYR B 646 -3.404 33.366 -7.595 1.00 17.07 C +ATOM 4243 C TYR B 646 -2.614 32.080 -7.825 1.00 21.65 C +ATOM 4244 O TYR B 646 -3.103 30.989 -7.516 1.00 23.18 O +ATOM 4245 CB TYR B 646 -4.105 33.823 -8.886 1.00 17.39 C +ATOM 4246 CG TYR B 646 -5.434 33.135 -9.085 1.00 18.37 C +ATOM 4247 CD1 TYR B 646 -6.601 33.675 -8.564 1.00 20.36 C +ATOM 4248 CD2 TYR B 646 -5.514 31.896 -9.703 1.00 18.94 C +ATOM 4249 CE1 TYR B 646 -7.827 33.033 -8.716 1.00 19.30 C +ATOM 4250 CE2 TYR B 646 -6.733 31.230 -9.837 1.00 19.90 C +ATOM 4251 CZ TYR B 646 -7.886 31.801 -9.328 1.00 25.11 C +ATOM 4252 OH TYR B 646 -9.111 31.202 -9.475 1.00 27.51 O +ATOM 4253 N SER B 647 -1.393 32.218 -8.354 1.00 15.29 N +ATOM 4254 CA SER B 647 -0.463 31.134 -8.644 1.00 14.25 C +ATOM 4255 C SER B 647 -0.160 30.312 -7.382 1.00 21.71 C +ATOM 4256 O SER B 647 0.157 29.131 -7.507 1.00 23.95 O +ATOM 4257 CB SER B 647 0.826 31.690 -9.252 1.00 14.28 C +ATOM 4258 OG SER B 647 1.642 32.306 -8.266 1.00 18.84 O +ATOM 4259 N CYS B 648 -0.274 30.933 -6.173 1.00 17.20 N +ATOM 4260 CA CYS B 648 -0.070 30.301 -4.859 1.00 16.92 C +ATOM 4261 C CYS B 648 -1.215 29.349 -4.572 1.00 22.15 C +ATOM 4262 O CYS B 648 -1.067 28.478 -3.724 1.00 21.63 O +ATOM 4263 CB CYS B 648 0.017 31.347 -3.748 1.00 16.52 C +ATOM 4264 SG CYS B 648 1.438 32.456 -3.857 1.00 20.05 S +ATOM 4265 N TRP B 649 -2.389 29.587 -5.183 1.00 19.46 N +ATOM 4266 CA TRP B 649 -3.571 28.795 -4.884 1.00 18.95 C +ATOM 4267 C TRP B 649 -3.873 27.649 -5.802 1.00 21.63 C +ATOM 4268 O TRP B 649 -5.024 27.208 -5.857 1.00 20.67 O +ATOM 4269 CB TRP B 649 -4.814 29.667 -4.644 1.00 17.44 C +ATOM 4270 CG TRP B 649 -4.617 30.816 -3.715 1.00 17.88 C +ATOM 4271 CD1 TRP B 649 -3.906 30.828 -2.549 1.00 20.50 C +ATOM 4272 CD2 TRP B 649 -5.179 32.129 -3.861 1.00 17.70 C +ATOM 4273 CE2 TRP B 649 -4.734 32.896 -2.764 1.00 21.21 C +ATOM 4274 CE3 TRP B 649 -5.984 32.746 -4.843 1.00 18.85 C +ATOM 4275 NE1 TRP B 649 -3.927 32.084 -2.000 1.00 19.78 N +ATOM 4276 CZ2 TRP B 649 -5.114 34.236 -2.586 1.00 20.40 C +ATOM 4277 CZ3 TRP B 649 -6.324 34.083 -4.688 1.00 20.20 C +ATOM 4278 CH2 TRP B 649 -5.901 34.810 -3.570 1.00 20.75 C +ATOM 4279 N HIS B 650 -2.851 27.107 -6.478 1.00 19.16 N +ATOM 4280 CA HIS B 650 -3.097 25.961 -7.342 1.00 18.13 C +ATOM 4281 C HIS B 650 -3.414 24.808 -6.438 1.00 22.73 C +ATOM 4282 O HIS B 650 -2.791 24.671 -5.402 1.00 23.26 O +ATOM 4283 CB HIS B 650 -1.898 25.634 -8.257 1.00 17.98 C +ATOM 4284 CG HIS B 650 -2.274 24.808 -9.447 1.00 20.13 C +ATOM 4285 CD2 HIS B 650 -2.331 25.151 -10.757 1.00 19.92 C +ATOM 4286 ND1 HIS B 650 -2.659 23.477 -9.315 1.00 21.60 N +ATOM 4287 CE1 HIS B 650 -2.924 23.060 -10.542 1.00 19.81 C +ATOM 4288 NE2 HIS B 650 -2.756 24.037 -11.438 1.00 19.89 N +ATOM 4289 N GLU B 651 -4.421 24.020 -6.798 1.00 21.96 N +ATOM 4290 CA GLU B 651 -4.874 22.843 -6.077 1.00 23.18 C +ATOM 4291 C GLU B 651 -3.701 21.862 -5.873 1.00 27.51 C +ATOM 4292 O GLU B 651 -3.543 21.339 -4.780 1.00 28.46 O +ATOM 4293 CB GLU B 651 -6.045 22.215 -6.864 1.00 24.65 C +ATOM 4294 CG GLU B 651 -6.548 20.888 -6.336 1.00 38.35 C +ATOM 4295 CD GLU B 651 -7.097 19.992 -7.426 1.00 54.34 C +ATOM 4296 OE1 GLU B 651 -6.691 18.812 -7.467 1.00 47.36 O +ATOM 4297 OE2 GLU B 651 -7.845 20.490 -8.298 1.00 53.67 O1- +ATOM 4298 N LEU B 652 -2.872 21.656 -6.914 1.00 23.68 N +ATOM 4299 CA LEU B 652 -1.729 20.733 -6.867 1.00 22.51 C +ATOM 4300 C LEU B 652 -0.497 21.432 -6.314 1.00 22.55 C +ATOM 4301 O LEU B 652 -0.051 22.396 -6.928 1.00 22.05 O +ATOM 4302 CB LEU B 652 -1.425 20.130 -8.263 1.00 22.01 C +ATOM 4303 CG LEU B 652 -2.592 19.460 -9.031 1.00 27.14 C +ATOM 4304 CD1 LEU B 652 -2.140 19.003 -10.420 1.00 25.78 C +ATOM 4305 CD2 LEU B 652 -3.207 18.284 -8.240 1.00 26.07 C +ATOM 4306 N PRO B 653 0.101 20.948 -5.190 1.00 17.54 N +ATOM 4307 CA PRO B 653 1.318 21.605 -4.667 1.00 17.06 C +ATOM 4308 C PRO B 653 2.443 21.713 -5.703 1.00 22.74 C +ATOM 4309 O PRO B 653 3.123 22.732 -5.743 1.00 21.27 O +ATOM 4310 CB PRO B 653 1.741 20.698 -3.506 1.00 17.80 C +ATOM 4311 CG PRO B 653 0.516 19.998 -3.100 1.00 21.60 C +ATOM 4312 CD PRO B 653 -0.299 19.807 -4.336 1.00 17.60 C +ATOM 4313 N GLU B 654 2.609 20.673 -6.560 1.00 21.31 N +ATOM 4314 CA GLU B 654 3.644 20.607 -7.599 1.00 22.34 C +ATOM 4315 C GLU B 654 3.551 21.733 -8.633 1.00 27.30 C +ATOM 4316 O GLU B 654 4.573 22.148 -9.186 1.00 28.30 O +ATOM 4317 CB GLU B 654 3.732 19.207 -8.234 1.00 23.72 C +ATOM 4318 CG GLU B 654 2.448 18.675 -8.848 1.00 40.53 C +ATOM 4319 CD GLU B 654 1.453 17.935 -7.966 1.00 67.33 C +ATOM 4320 OE1 GLU B 654 1.552 18.015 -6.716 1.00 37.71 O +ATOM 4321 OE2 GLU B 654 0.544 17.294 -8.545 1.00 66.80 O1- +ATOM 4322 N LYS B 655 2.330 22.275 -8.819 1.00 21.98 N +ATOM 4323 CA LYS B 655 2.034 23.389 -9.727 1.00 20.65 C +ATOM 4324 C LYS B 655 2.162 24.761 -9.096 1.00 21.67 C +ATOM 4325 O LYS B 655 2.077 25.745 -9.814 1.00 19.77 O +ATOM 4326 CB LYS B 655 0.646 23.227 -10.356 1.00 22.77 C +ATOM 4327 CG LYS B 655 0.469 22.033 -11.286 1.00 33.43 C +ATOM 4328 CD LYS B 655 1.583 21.837 -12.320 1.00 35.49 C +ATOM 4329 CE LYS B 655 1.435 20.533 -13.039 1.00 30.58 C +ATOM 4330 NZ LYS B 655 2.570 20.316 -13.963 1.00 30.80 N1+ +ATOM 4331 N ARG B 656 2.339 24.842 -7.755 1.00 19.42 N +ATOM 4332 CA ARG B 656 2.510 26.113 -7.036 1.00 17.71 C +ATOM 4333 C ARG B 656 3.975 26.524 -7.173 1.00 23.78 C +ATOM 4334 O ARG B 656 4.841 25.651 -7.213 1.00 23.35 O +ATOM 4335 CB ARG B 656 2.161 25.953 -5.543 1.00 13.24 C +ATOM 4336 CG ARG B 656 0.671 25.893 -5.218 1.00 17.44 C +ATOM 4337 CD ARG B 656 0.449 25.585 -3.736 1.00 18.72 C +ATOM 4338 NE ARG B 656 -0.707 24.708 -3.576 1.00 23.99 N +ATOM 4339 CZ ARG B 656 -0.888 23.832 -2.600 1.00 26.60 C +ATOM 4340 NH1 ARG B 656 -0.002 23.731 -1.608 1.00 12.48 N1+ +ATOM 4341 NH2 ARG B 656 -1.945 23.039 -2.611 1.00 10.70 N +ATOM 4342 N PRO B 657 4.312 27.831 -7.192 1.00 22.30 N +ATOM 4343 CA PRO B 657 5.749 28.210 -7.259 1.00 21.62 C +ATOM 4344 C PRO B 657 6.464 27.975 -5.911 1.00 25.63 C +ATOM 4345 O PRO B 657 5.808 27.742 -4.894 1.00 23.83 O +ATOM 4346 CB PRO B 657 5.687 29.714 -7.560 1.00 22.08 C +ATOM 4347 CG PRO B 657 4.427 30.147 -6.895 1.00 26.56 C +ATOM 4348 CD PRO B 657 3.441 29.026 -7.094 1.00 22.26 C +ATOM 4349 N THR B 658 7.799 28.090 -5.896 1.00 21.85 N +ATOM 4350 CA THR B 658 8.565 28.035 -4.651 1.00 21.31 C +ATOM 4351 C THR B 658 8.641 29.474 -4.165 1.00 25.08 C +ATOM 4352 O THR B 658 8.354 30.393 -4.948 1.00 26.20 O +ATOM 4353 CB THR B 658 9.999 27.483 -4.881 1.00 25.56 C +ATOM 4354 CG2 THR B 658 10.020 26.074 -5.454 1.00 20.30 C +ATOM 4355 OG1 THR B 658 10.738 28.377 -5.715 1.00 29.52 O +ATOM 4356 N PHE B 659 9.083 29.689 -2.908 1.00 20.67 N +ATOM 4357 CA PHE B 659 9.308 31.037 -2.406 1.00 19.32 C +ATOM 4358 C PHE B 659 10.469 31.720 -3.150 1.00 24.58 C +ATOM 4359 O PHE B 659 10.426 32.936 -3.318 1.00 24.22 O +ATOM 4360 CB PHE B 659 9.501 31.048 -0.894 1.00 20.71 C +ATOM 4361 CG PHE B 659 8.221 30.917 -0.101 1.00 19.91 C +ATOM 4362 CD1 PHE B 659 7.270 31.933 -0.112 1.00 18.92 C +ATOM 4363 CD2 PHE B 659 7.980 29.785 0.677 1.00 20.35 C +ATOM 4364 CE1 PHE B 659 6.080 31.799 0.603 1.00 19.66 C +ATOM 4365 CE2 PHE B 659 6.791 29.656 1.404 1.00 21.53 C +ATOM 4366 CZ PHE B 659 5.846 30.662 1.366 1.00 18.62 C +ATOM 4367 N GLN B 660 11.466 30.932 -3.662 1.00 24.32 N +ATOM 4368 CA GLN B 660 12.553 31.448 -4.512 1.00 24.88 C +ATOM 4369 C GLN B 660 11.955 32.001 -5.817 1.00 26.84 C +ATOM 4370 O GLN B 660 12.268 33.136 -6.173 1.00 26.81 O +ATOM 4371 CB GLN B 660 13.597 30.357 -4.832 1.00 27.34 C +ATOM 4372 CG GLN B 660 15.012 30.915 -5.058 1.00 49.05 C +ATOM 4373 CD GLN B 660 15.548 31.695 -3.850 1.00 74.24 C +ATOM 4374 NE2 GLN B 660 15.954 32.935 -4.091 1.00 69.55 N +ATOM 4375 OE1 GLN B 660 15.582 31.212 -2.697 1.00 63.28 O +ATOM 4376 N GLN B 661 11.008 31.258 -6.467 1.00 21.72 N +ATOM 4377 CA GLN B 661 10.334 31.751 -7.689 1.00 20.75 C +ATOM 4378 C GLN B 661 9.470 32.976 -7.403 1.00 26.85 C +ATOM 4379 O GLN B 661 9.497 33.946 -8.170 1.00 26.79 O +ATOM 4380 CB GLN B 661 9.511 30.662 -8.357 1.00 21.09 C +ATOM 4381 CG GLN B 661 10.384 29.534 -8.892 1.00 26.55 C +ATOM 4382 CD GLN B 661 9.593 28.380 -9.450 1.00 41.11 C +ATOM 4383 NE2 GLN B 661 9.878 28.040 -10.687 1.00 40.61 N +ATOM 4384 OE1 GLN B 661 8.742 27.774 -8.790 1.00 29.33 O +ATOM 4385 N LEU B 662 8.751 32.962 -6.260 1.00 23.07 N +ATOM 4386 CA LEU B 662 7.914 34.084 -5.881 1.00 22.48 C +ATOM 4387 C LEU B 662 8.740 35.337 -5.647 1.00 26.47 C +ATOM 4388 O LEU B 662 8.338 36.416 -6.050 1.00 24.58 O +ATOM 4389 CB LEU B 662 7.086 33.734 -4.638 1.00 21.88 C +ATOM 4390 CG LEU B 662 5.854 32.864 -4.874 1.00 23.86 C +ATOM 4391 CD1 LEU B 662 5.421 32.201 -3.605 1.00 18.46 C +ATOM 4392 CD2 LEU B 662 4.680 33.687 -5.385 1.00 23.16 C +ATOM 4393 N LEU B 663 9.904 35.188 -5.009 1.00 26.19 N +ATOM 4394 CA LEU B 663 10.839 36.286 -4.754 1.00 27.02 C +ATOM 4395 C LEU B 663 11.293 36.902 -6.087 1.00 30.78 C +ATOM 4396 O LEU B 663 11.182 38.114 -6.254 1.00 29.71 O +ATOM 4397 CB LEU B 663 12.037 35.725 -3.984 1.00 27.34 C +ATOM 4398 CG LEU B 663 12.767 36.640 -3.022 1.00 30.56 C +ATOM 4399 CD1 LEU B 663 11.811 37.272 -2.008 1.00 29.38 C +ATOM 4400 CD2 LEU B 663 13.849 35.856 -2.321 1.00 31.90 C +ATOM 4401 N SER B 664 11.690 36.058 -7.069 1.00 28.20 N +ATOM 4402 CA SER B 664 12.099 36.559 -8.377 1.00 28.38 C +ATOM 4403 C SER B 664 10.962 37.206 -9.179 1.00 32.51 C +ATOM 4404 O SER B 664 11.246 38.039 -10.035 1.00 34.86 O +ATOM 4405 CB SER B 664 12.892 35.510 -9.160 1.00 32.17 C +ATOM 4406 OG SER B 664 12.088 34.778 -10.071 1.00 46.54 O +ATOM 4407 N SER B 665 9.696 36.847 -8.891 1.00 27.41 N +ATOM 4408 CA SER B 665 8.514 37.445 -9.524 1.00 27.46 C +ATOM 4409 C SER B 665 8.204 38.782 -8.882 1.00 31.73 C +ATOM 4410 O SER B 665 7.729 39.686 -9.560 1.00 32.45 O +ATOM 4411 CB SER B 665 7.295 36.532 -9.386 1.00 31.56 C +ATOM 4412 OG SER B 665 7.429 35.365 -10.180 1.00 37.02 O +ATOM 4413 N ILE B 666 8.463 38.907 -7.570 1.00 30.03 N +ATOM 4414 CA ILE B 666 8.197 40.121 -6.791 1.00 31.28 C +ATOM 4415 C ILE B 666 9.320 41.161 -6.903 1.00 39.47 C +ATOM 4416 O ILE B 666 9.012 42.361 -6.919 1.00 39.71 O +ATOM 4417 CB ILE B 666 7.746 39.848 -5.321 1.00 34.60 C +ATOM 4418 CG1 ILE B 666 6.447 38.982 -5.259 1.00 34.90 C +ATOM 4419 CG2 ILE B 666 7.556 41.168 -4.543 1.00 35.93 C +ATOM 4420 CD1 ILE B 666 6.120 38.348 -3.878 1.00 39.75 C +ATOM 4421 N GLU B 667 10.606 40.700 -6.996 1.00 38.84 N +ATOM 4422 CA GLU B 667 11.825 41.525 -7.122 1.00 40.02 C +ATOM 4423 C GLU B 667 11.651 42.638 -8.172 1.00 45.59 C +ATOM 4424 O GLU B 667 11.844 43.796 -7.801 1.00 46.26 O +ATOM 4425 CB GLU B 667 13.079 40.665 -7.466 1.00 42.07 C +ATOM 4426 CG GLU B 667 13.868 40.083 -6.291 1.00 57.44 C +ATOM 4427 CD GLU B 667 14.763 38.882 -6.592 1.00 81.65 C +ATOM 4428 OE1 GLU B 667 15.152 38.694 -7.770 1.00 75.65 O +ATOM 4429 OE2 GLU B 667 15.087 38.133 -5.640 1.00 72.24 O1- +ATOM 4430 N PRO B 668 11.209 42.355 -9.438 1.00 42.44 N +ATOM 4431 CA PRO B 668 11.080 43.445 -10.430 1.00 42.67 C +ATOM 4432 C PRO B 668 9.942 44.442 -10.215 1.00 46.08 C +ATOM 4433 O PRO B 668 9.865 45.426 -10.951 1.00 46.11 O +ATOM 4434 CB PRO B 668 10.905 42.706 -11.768 1.00 44.46 C +ATOM 4435 CG PRO B 668 11.152 41.274 -11.490 1.00 48.16 C +ATOM 4436 CD PRO B 668 10.891 41.053 -10.056 1.00 43.53 C +ATOM 4437 N LEU B 669 9.057 44.186 -9.239 1.00 40.68 N +ATOM 4438 CA LEU B 669 7.916 45.052 -8.982 1.00 39.38 C +ATOM 4439 C LEU B 669 8.186 46.001 -7.835 1.00 41.81 C +ATOM 4440 O LEU B 669 7.455 46.968 -7.651 1.00 39.52 O +ATOM 4441 CB LEU B 669 6.637 44.232 -8.774 1.00 38.93 C +ATOM 4442 CG LEU B 669 6.304 43.184 -9.835 1.00 41.83 C +ATOM 4443 CD1 LEU B 669 5.151 42.320 -9.362 1.00 42.22 C +ATOM 4444 CD2 LEU B 669 6.001 43.816 -11.189 1.00 37.41 C +ATOM 4445 N ARG B 670 9.272 45.705 -7.096 1.00 40.77 N +ATOM 4446 CA ARG B 670 9.977 46.375 -5.991 1.00 41.44 C +ATOM 4447 C ARG B 670 10.267 45.513 -4.759 1.00 49.58 C +ATOM 4448 O ARG B 670 9.368 45.110 -4.014 1.00 50.95 O +ATOM 4449 CB ARG B 670 9.558 47.813 -5.679 1.00 40.69 C +ATOM 4450 CG ARG B 670 9.990 48.798 -6.749 1.00 44.66 C +ATOM 4451 CD ARG B 670 10.078 50.218 -6.203 1.00 59.94 C +ATOM 4452 NE ARG B 670 11.454 50.726 -6.261 1.00 68.61 N +ATOM 4453 CZ ARG B 670 12.006 51.289 -7.335 1.00 89.33 C +ATOM 4454 NH1 ARG B 670 11.304 51.437 -8.453 1.00 74.33 N1+ +ATOM 4455 NH2 ARG B 670 13.265 51.712 -7.297 1.00 82.48 N +ATOM 4456 N GLU B 671 11.552 45.205 -4.599 1.00 46.85 N +ATOM 4457 CA GLU B 671 12.173 44.412 -3.545 1.00 64.24 C +ATOM 4458 C GLU B 671 12.578 45.295 -2.365 1.00 61.73 C +ATOM 4459 O GLU B 671 13.693 45.217 -1.849 1.00 37.75 O +ATOM 4460 CB GLU B 671 13.384 43.635 -4.121 1.00 66.16 C +ATOM 4461 CG GLU B 671 14.340 44.397 -5.030 1.00 77.74 C +ATOM 4462 CD GLU B 671 15.107 43.493 -5.973 1.00100.05 C +ATOM 4463 OE1 GLU B 671 16.015 42.771 -5.500 1.00106.71 O +ATOM 4464 OE2 GLU B 671 14.784 43.488 -7.182 1.00 89.07 O1- +TER +HETATM 4465 O1 SO4 B 676 22.469 26.694 25.078 1.00 69.28 O +HETATM 4466 O2 SO4 B 676 20.681 26.173 26.553 1.00 68.59 O +HETATM 4467 O3 SO4 B 676 22.949 26.063 27.358 1.00 73.09 O1- +HETATM 4468 O4 SO4 B 676 22.044 28.189 26.942 1.00 69.07 O +HETATM 4469 S SO4 B 676 22.024 26.787 26.473 1.00 64.98 S +CONECT 2237 2241 +CONECT 2238 2241 +CONECT 2239 2241 +CONECT 2240 2241 +CONECT 2241 2237 2238 2239 2240 +CONECT 2242 2246 +CONECT 2243 2246 +CONECT 2244 2246 +CONECT 2245 2246 +CONECT 2246 2242 2243 2244 2245 +CONECT 4465 4469 +CONECT 4466 4469 +CONECT 4467 4469 +CONECT 4468 4469 +CONECT 4469 4465 4466 4467 4468 +END diff --git a/call_combine.tcsh b/call_combine.tcsh new file mode 100755 index 0000000..f6e445a --- /dev/null +++ b/call_combine.tcsh @@ -0,0 +1,18 @@ +#!/bin/tcsh + +######################################################################### +# # +# This script submits slurm jobs for ligand+protein and the ligand only # +# calculations. # +# # +######################################################################### + + +#Call to the energy calculations for the ligand+protein and the ligand +set nSplits = `ls -ltr moleculeLists/fiveSplits/file* | wc` + +foreach i(`seq -w 0 $nSplits`) + sed "s/XX/$i/g" run_template.slurm > run$i.slurm + sbatch run$i.slurm +end + diff --git a/combine.py b/combine.py new file mode 100644 index 0000000..038ad85 --- /dev/null +++ b/combine.py @@ -0,0 +1,50 @@ +import os, glob, sys +from rdkit import Chem +from multiprocessing import Pool +from rdkit import Chem +from rdkit.Chem import AllChem +import numpy as np + +########################################################################### +# # +# This program takes in one argument for the file index for the file # +# inside the directory called moleculeLists.txt named something like # +# file000, file001 etc. that contains the names of five drugs. The energy # +# calculations for these drugs is submitted together. This way, I # +# parallelize the calculations with brute force separate job submitions. # +# # +########################################################################### + +molList = open('moleculeLists/fiveSplits/file' + sys.argv[1] + '.txt', 'r').readlines() +molList = [mol.strip() for mol in molList] +enzymeFile = '../../3sxr_dasatinib_removed.pdb' + +os.chdir('rDock_inputs/') +for ligandName in molList: + os.chdir(ligandName) + suppl = Chem.SDMolSupplier(ligandName + '_docking_out_sorted.sd') + mols = [x for x in suppl] + m1 = mols[-1] + m2 = Chem.rdmolfiles.MolFromPDBFile(enzymeFile) + + #Generating the ligand + protein geometry + combo = Chem.CombineMols(m1, m2) + combo = Chem.AddHs(combo, addCoords=True) + Chem.rdmolfiles.MolToPDBFile(combo, 'combo.pdb') + + #Calculating the energy for the (ligand + protein) geometry + #As I say in the other document, xtb did not work and I ended up using rdkit + #for this step + #os.system('xtb --gfnff combo.xyz > combo.log') + res = AllChem.MMFFOptimizeMoleculeConfs(combo, maxIters=0, numThreads=0) + + #Calculating the energies for the ligand only geometry + m1 = Chem.AddHs(m1, addCoords=True) + res1 = AllChem.MMFFOptimizeMoleculeConfs(m1, maxIters=0, numThreads=0) + + #Saving the energies for the (ligand + protein) and the ligand only geometry in a file + np.savetxt('energies.txt', [res[0][1], res1[0][1]]) + os.chdir('../') +os.chdir('../') + + diff --git a/drugs.txt b/drugs.txt new file mode 100644 index 0000000..ef6a942 --- /dev/null +++ b/drugs.txt @@ -0,0 +1,1692 @@ +generic_name cns_drug smiles +Abacavir FALSE NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1 +Abarelix FALSE +Abatacept FALSE +Abciximab FALSE +Abiraterone FALSE CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC=C4C4=CN=CC=C4)C3CC=C2C1 +Acamprosate TRUE CC(=O)NCCCS(O)(=O)=O +Acarbose FALSE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O +Acebutolol FALSE CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1 +Acenocoumarol FALSE CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O +Acepromazine FALSE CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O +Aceprometazine FALSE CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C +Acetaminophen TRUE CC(=O)NC1=CC=C(O)C=C1 +Acetazolamide FALSE CC(=O)NC1=NN=C(S1)S(N)(=O)=O +Acetic acid FALSE CC([O-])=O +Acetohexamide FALSE CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 +Acetohydroxamic Acid FALSE CC(=O)NO +Acetophenazine FALSE CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1 +Acetylcysteine FALSE CC(=O)N[C@@H](CS)C(O)=O +Acetyldigitoxin FALSE [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1 +Acetylsalicylic acid FALSE CC(=O)OC1=CC=CC=C1C(O)=O +Acitretin FALSE COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1 +Aclidinium FALSE [Br-].OC(C(=O)OC1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1 +Acyclovir FALSE NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 +Adalimumab FALSE +Adapalene FALSE COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2 +Adefovir Dipivoxil FALSE CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C +Adenine FALSE NC1=C2NC=NC2=NC=N1 +Adenosine FALSE NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 +Adenosine monophosphate FALSE NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 +Adenosine triphosphate FALSE NC1=C2N=CN([C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 +Adinazolam FALSE CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 +ado-trastuzumab emtansine FALSE +Afatinib FALSE CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1 +Aflibercept FALSE +Agalsidase beta FALSE +Agomelatine FALSE COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1 +Ajmaline FALSE CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O +Albendazole FALSE CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2 +Alcaftadine FALSE CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12 +Alclometasone FALSE [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C +Aldesleukin FALSE +Alefacept FALSE +Alemtuzumab FALSE +Alendronate FALSE NCCCC(O)(P(O)(O)=O)P(O)(O)=O +Alfacalcidol FALSE CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C +Alfentanil TRUE CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O +Alfuzosin FALSE COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 +Alglucerase FALSE +Alglucosidase alfa FALSE +Aliskiren FALSE COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1 +Alitretinoin FALSE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O +Alizapride FALSE COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C +Allopurinol FALSE O=C1N=CN=C2NNC=C12 +Allylestrenol FALSE [H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H] +Almitrine FALSE FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1 +Almotriptan TRUE CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2 +Alogliptin FALSE CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O +Alosetron FALSE CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2 +Alpha-1-proteinase inhibitor FALSE +Alpha-Linolenic Acid FALSE CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O +Alprazolam TRUE CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 +Alprenolol FALSE CC(C)NCC(O)COC1=CC=CC=C1CC=C +Alprostadil FALSE CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O +Alseroxylon FALSE +Alteplase FALSE +Altretamine FALSE CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C +Aluminium FALSE [Al] +Aluminum hydroxide FALSE [OH-].[OH-].[OH-].[Al+3] +Alverine FALSE CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 +Alvimopan FALSE C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1 +Amantadine TRUE NC12CC3CC(CC(C3)C1)C2 +Ambenonium TRUE CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl +Amcinonide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O +Amdinocillin FALSE [H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1 +Amifostine FALSE NCCCNCCSP(O)(O)=O +Amikacin FALSE NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O +Amiloride FALSE NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1 +Aminocaproic Acid FALSE NCCCCCC(O)=O +Aminoglutethimide FALSE CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 +Aminohippurate FALSE NC1=CC=C(C=C1)C(=O)NCC(O)=O +Aminolevulinic acid FALSE NCC(=O)CCC(O)=O +Aminophenazone FALSE CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +Aminophylline FALSE NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O +Aminosalicylic Acid FALSE NC1=CC(O)=C(C=C1)C(O)=O +Amiodarone FALSE CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +Amisulpride FALSE CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC +Amitriptyline TRUE CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +Amlexanox FALSE CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1 +Amlodipine FALSE CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC +Ammonium lactate FALSE [NH4+].CC(O)C([O-])=O +Amobarbital FALSE CCC1(CCC(C)C)C(=O)NC(=O)NC1=O +Amodiaquine FALSE CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1 +Amoxapine TRUE ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 +Amoxicillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O +Amphetamine TRUE CC(N)CC1=CC=CC=C1 +Amphotericin B FALSE [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2 +Ampicillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O +Amprenavir FALSE CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 +Amrinone FALSE NC1=CC(=CNC1=O)C1=CC=NC=C1 +Amsacrine FALSE COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1 +Amyl Nitrite FALSE CCCCCON=O +Anagrelide FALSE ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl +Anakinra FALSE +Anastrozole FALSE CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +Anidulafungin FALSE [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O +Anileridine FALSE CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 +Anisindione FALSE COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O +Anisotropine Methylbromide FALSE [Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C +Anistreplase FALSE +Antazoline FALSE C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 +Antihemophilic Factor FALSE +Antipyrine FALSE CN1N(C(=O)C=C1C)C1=CC=CC=C1 +Antithymocyte globulin FALSE +Antrafenine FALSE FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1 +Apixaban FALSE COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O +Apomorphine TRUE [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 +Apraclonidine FALSE NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 +Aprepitant TRUE C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +Aprindine FALSE CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1 +Aprobarbital FALSE CC(C)C1(CC=C)C(=O)NC(=O)NC1=O +Aprotinin FALSE +Arbekacin FALSE NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O +Arbutamine FALSE O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1 +Arcitumomab FALSE +Ardeparin FALSE CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O +Arformoterol FALSE COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 +Argatroban FALSE C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2 +Aripiprazole TRUE ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl +Arsenic trioxide FALSE O1[As]2O[As]1O2 +Artemether FALSE [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4 +Asenapine TRUE OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 +Asparaginase FALSE +Asparaginase Erwinia chrysanthemi FALSE +Aspartame FALSE COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O +Astemizole FALSE COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 +Atazanavir FALSE COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C +Atenolol FALSE CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 +Atomoxetine TRUE CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1 +Atorvastatin FALSE CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 +Atovaquone FALSE OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O +Atracurium FALSE COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1 +Atropine FALSE CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 +Attapulgite FALSE +Auranofin FALSE CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O +Avanafil FALSE COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1 +Axitinib FALSE +Azacitidine FALSE NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +Azatadine FALSE CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2 +Azathioprine FALSE CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O +Azelaic Acid FALSE OC(=O)CCCCCCCC(O)=O +Azelastine FALSE CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O +Azidocillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])C1=CC=CC=C1)C(O)=O +Azilsartan medoxomil FALSE CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1 +Azithromycin FALSE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +Azlocillin FALSE [H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1 +Aztreonam FALSE C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O +Bacampicillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC +Bacitracin FALSE CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC +Baclofen TRUE NCC(CC(O)=O)C1=CC=C(Cl)C=C1 +Balsalazide FALSE OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O +Bambuterol FALSE CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C +Basiliximab FALSE +Becaplermin FALSE +Beclometasone dipropionate FALSE [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Bedaquiline FALSE COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2 +Belatacept FALSE +Belimumab FALSE +Benazepril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O +Bendroflumethiazide FALSE NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F +Bentiromide FALSE OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1 +Bentoquatam FALSE O.O=[Si]=O.O=[Al]O[Al]=O +Benzatropine TRUE [H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C +Benzocaine FALSE CCOC(=O)C1=CC=C(N)C=C1 +Benzonatate FALSE CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC +Benzphetamine FALSE C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 +Benzquinamide FALSE CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O +Benzthiazide FALSE NS(=O)(=O)C1=C(Cl)C=C2NC(CSCC3=CC=CC=C3)=NS(=O)(=O)C2=C1 +Benzyl alcohol FALSE OCC1=CC=CC=C1 +Benzyl Benzoate FALSE O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 +Benzylpenicilloyl Polylysine FALSE +Bepotastine FALSE OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 +Bepridil FALSE CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1 +Besifloxacin FALSE N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O +Betahistine FALSE CNCCC1=CC=CC=N1 +Betamethasone FALSE [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Betaxolol FALSE CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 +Betazole FALSE NCCC1=CC=NN1 +Bethanechol FALSE CC(C[N+](C)(C)C)OC(N)=O +Bethanidine FALSE CN\C(NCC1=CC=CC=C1)=N/C +Bevacizumab FALSE +Bevantolol FALSE COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1 +Bexarotene FALSE CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C +Bezafibrate FALSE CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O +Bicalutamide FALSE CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +Bifonazole FALSE C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +Bimatoprost FALSE CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1 +Biotin FALSE [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 +Biperiden FALSE OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1 +Bismuth Subsalicylate FALSE O[Bi]1OC(=O)C2=CC=CC=C2O1 +Bisoprolol FALSE CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +Bivalirudin FALSE +Bleomycin FALSE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C +Boceprevir FALSE [H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C +Bopindolol FALSE CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1 +Bortezomib FALSE CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O +Bosentan FALSE COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1 +Bosutinib FALSE COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl +Botulinum Toxin Type A FALSE +Botulinum Toxin Type B FALSE +BRENTUXIMAB VEDOTIN FALSE +Bretylium FALSE CC[N+](C)(C)CC1=CC=CC=C1Br +Brimonidine FALSE BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12 +Brinzolamide FALSE CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O +Bromazepam FALSE BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1 +Bromfenac FALSE NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1 +Bromocriptine TRUE [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C +Bromodiphenhydramine FALSE CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 +Brompheniramine FALSE CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 +Buclizine FALSE CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1 +Budesonide FALSE [H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Bumetanide FALSE CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O +Bupivacaine FALSE CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C +Bupranolol FALSE CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1 +Buprenorphine TRUE CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4 +Bupropion TRUE CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 +Buserelin FALSE +Buspirone TRUE O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 +Busulfan FALSE CS(=O)(=O)OCCCCOS(C)(=O)=O +Butabarbital FALSE CCC(C)C1(CC)C(=O)NC(=O)NC1=O +Butalbital TRUE CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O +Butenafine FALSE CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12 +Butethal FALSE CCCCC1(CC)C(=O)NC(=O)NC1=O +Butoconazole FALSE ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1 +Butorphanol TRUE [H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1 +Cabazitaxel FALSE [H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O +Cabergoline FALSE [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC +Cabozantinib FALSE +Caffeine TRUE CN1C=NC2=C1C(=O)N(C)C(=O)N2C +Calcidiol FALSE C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C +Calcipotriol FALSE O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1 +Calcitriol FALSE C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C +Calcium Acetate FALSE [Ca++].CC([O-])=O.CC([O-])=O +Calcium carbonate FALSE +Calcium Chloride FALSE [Cl-].[Cl-].[Ca++] +Calcium Gluceptate FALSE [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O +Camazepam FALSE CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O +Canagliflozin FALSE [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1 +Canakinumab FALSE +Candesartan FALSE CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +Candicidin FALSE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1 +Candoxatril FALSE COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1 +Capecitabine FALSE CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +Capreomycin FALSE [H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O +Capromab FALSE +Captopril FALSE C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O +Carbachol FALSE [Cl-].C[N+](C)(C)CCOC(N)=O +Carbamazepine TRUE NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 +Carbenicillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O +Carbetocin FALSE [H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC +Carbidopa TRUE O.C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O +Carbimazole FALSE CCOC(=O)N1C=CN(C)C1=S +Carbinoxamine FALSE CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 +Carboplatin FALSE N.N.O=C1O[Pt]OC(=O)C11CCC1 +Carboprost Tromethamine FALSE OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-] +Carfilzomib FALSE CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 +Carglumic Acid FALSE NC(=O)N[C@@H](CCC(O)=O)C(O)=O +Carisoprodol TRUE CCCC(C)(COC(N)=O)COC(=O)NC(C)C +Carmustine FALSE ClCCNC(=O)N(CCCl)N=O +Carphenazine FALSE CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCN2CCN(CCO)CC2)C=C1 +Carprofen FALSE CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 +Carteolol FALSE CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2 +Carvedilol FALSE COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 +Caspofungin FALSE CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN +Cefacetrile FALSE [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O +Cefaclor FALSE [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O +Cefadroxil FALSE [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O +Cefalotin FALSE [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O +Cefamandole FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O +Cefazolin FALSE [H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O +Cefdinir FALSE [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O +Cefditoren FALSE [H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Cefepime FALSE CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1 +Cefixime FALSE [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O +Cefmenoxime FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Cefmetazole FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O +Cefonicid FALSE [H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O +Cefoperazone FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O +Ceforanide FALSE [H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O +Cefotaxime FALSE [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Cefotetan FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O +Cefotiam FALSE [H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O +Cefoxitin FALSE [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O +Cefpiramide FALSE [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O +Cefpodoxime FALSE [H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Cefprozil FALSE [H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O +Cefradine FALSE [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O +Ceftaroline fosamil FALSE [H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O +Ceftazidime FALSE [O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1 +Ceftibuten FALSE [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O +Ceftizoxime FALSE [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Ceftriaxone FALSE [H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O +Cefuroxime FALSE [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O +Celecoxib TRUE CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +Cephalexin FALSE [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O +Cephaloglycin FALSE [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O +Cephapirin FALSE [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O +Certolizumab pegol FALSE +Cerulenin FALSE CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O +Ceruletide FALSE [H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O +Cetirizine FALSE OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +Cetrorelix FALSE CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +Cetuximab FALSE +Cevimeline FALSE CC1O[C@@]2(CS1)CN1CCC2CC1 +Chenodeoxycholic acid FALSE [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +Chlophedianol FALSE CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl +Chlorambucil FALSE OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl +Chloramphenicol FALSE OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O +Chlordiazepoxide TRUE CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1 +Chlorhexidine FALSE ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 +Chlormerodrin FALSE COC(CNC(N)=O)C[Hg]Cl +Chlormezanone FALSE CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O +Chloroprocaine FALSE CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 +Chloropyramine FALSE CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1 +Chloroquine FALSE CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 +Chlorothiazide FALSE NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1 +Chlorotrianisene FALSE COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1 +Chloroxine FALSE OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2 +Chlorphenesin FALSE OCC(O)COC1=CC=C(Cl)C=C1 +Chlorpheniramine FALSE CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 +Chlorpromazine TRUE CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 +Chlorpropamide FALSE CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1 +Chlorprothixene FALSE [H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2 +Chlorthalidone FALSE NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12 +Chlorzoxazone TRUE ClC1=CC2=C(OC(=O)N2)C=C1 +Cholecalciferol FALSE CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C +Cholestyramine FALSE +Choline TRUE C[N+](C)(C)CCO +Choriogonadotropin alfa FALSE +Ciclesonide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(O2)C1CCCCC1)C(=O)COC(=O)C(C)C +Ciclopirox FALSE CC1=CC(=O)N(O)C(=C1)C1CCCCC1 +Cidofovir FALSE NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1 +Cilastatin FALSE N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O +Cilazapril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O +Cilostazol FALSE O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2 +Cimetidine FALSE C\N=C(\NCCSCC1=C(C)NC=N1)NC#N +Cinacalcet FALSE C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12 +Cinalukast FALSE CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O +Cinitapride FALSE CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O +Cinnarizine FALSE C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 +Cinolazepam FALSE OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O +Cinoxacin FALSE CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 +Ciprofloxacin FALSE OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O +Cisapride FALSE CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC +Cisatracurium Besylate FALSE [O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1 +Cisplatin FALSE N[Pt](N)(Cl)Cl +Citalopram TRUE CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 +Cladribine FALSE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1 +Clarithromycin FALSE [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC +Clavulanate FALSE [H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO +Clemastine FALSE CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +Clenbuterol FALSE CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 +Clevidipine FALSE CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC +Clidinium FALSE C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +Clindamycin FALSE CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O +Clobazam TRUE CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O +Clobetasol FALSE [H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Clocortolone FALSE [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +Clodronate FALSE OP(O)(=O)C(Cl)(Cl)P(O)(O)=O +Clofarabine FALSE [H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12 +Clofazimine FALSE CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 +Clofibrate FALSE CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +Clomifene FALSE CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1 +Clomipramine TRUE CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 +Clomocycline FALSE [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O +Clonazepam TRUE [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 +Clonidine TRUE ClC1=CC=CC(Cl)=C1NC1=NCCN1 +Clopidogrel FALSE [H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl +Clorazepate TRUE OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 +Clotiazepam FALSE CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl +Clotrimazole FALSE ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +Cloxacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O +Cloxazolam FALSE ClC1=CC2=C(NC(=O)CN3CCOC23C2=CC=CC=C2Cl)C=C1 +Clozapine TRUE CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 +Coagulation Factor IX FALSE +Coagulation factor VIIa FALSE +Cocaine FALSE [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C +Codeine TRUE [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O +Colchicine FALSE COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O +Colesevelam FALSE +Colestipol FALSE ClCC1CO1.NCCNCCNCCNCCN +Colistimethate FALSE CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O +Colistin FALSE [H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC(C)CC)[C@@H](C)O)[C@@H](C)O +Collagenase FALSE +Conivaptan FALSE CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1 +Conjugated Estrogens FALSE [Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC[C@@]21[H] +Corticotropin FALSE +Cortisone acetate FALSE [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Cosyntropin FALSE +Creatine FALSE CN(CC(O)=O)C(N)=N +Crofelemer FALSE +Cromoglicic acid FALSE OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O +Crotamiton FALSE CCN(C(=O)C=CC)C1=CC=CC=C1C +Cryptenamine FALSE +Cyanocobalamin FALSE OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@]([H])(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=CC(C)=C(C)C=C12 +Cyclacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O +Cyclandelate FALSE CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 +Cyclizine FALSE CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 +Cyclobenzaprine TRUE CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 +Cyclopentolate FALSE CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 +Cyclophosphamide FALSE ClCCN(CCCl)P1(=O)NCCCO1 +Cycloserine FALSE N[C@@H]1CONC1=O +Cyclosporine FALSE CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C +Cyclothiazide FALSE NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2 +Cycrimine FALSE OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1 +Cyproheptadine FALSE CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12 +Cyproterone FALSE [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H] +Cysteamine FALSE NCCS +Cytarabine FALSE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +Dabigatran etexilate FALSE CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1 +Dabrafenib FALSE CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 +Dacarbazine FALSE CN(C)N=NC1=C(N=CN1)C(N)=O +Daclizumab FALSE +Dactinomycin FALSE [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C +Dalfampridine TRUE NC1=CC=NC=C1 +Dalfopristin FALSE CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12 +Dalteparin FALSE +Danazol FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3 +Dantrolene TRUE [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O +Dapiprazole FALSE CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1 +Dapsone FALSE NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 +Daptomycin FALSE +Darbepoetin alfa FALSE +Darifenacin TRUE NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 +Darunavir FALSE [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1 +Dasatinib FALSE CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 +Daunorubicin FALSE COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O +Debrisoquin FALSE NC(=N)N1CCC2=CC=CC=C2C1 +Decamethonium FALSE C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C +Decitabine FALSE NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1 +Deferasirox FALSE OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O +Deferiprone FALSE CN1C=CC(=O)C(O)=C1C +Deferoxamine FALSE CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN +Defibrotide FALSE +Degarelix FALSE CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O +Delavirdine FALSE CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2 +Delorazepam FALSE ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 +Demecarium FALSE CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C +Demeclocycline FALSE [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O +Denileukin diftitox FALSE +Denosumab FALSE +Deserpidine FALSE [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 +Desflurane FALSE FC(F)OC(F)C(F)(F)F +Desipramine TRUE CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 +Deslanoside FALSE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1 +Desloratadine FALSE ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 +Desmopressin FALSE NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O +Desogestrel FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H] +Desonide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO +Desoximetasone FALSE [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Desvenlafaxine TRUE CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 +Dexamethasone FALSE [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Dexbrompheniramine FALSE CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1 +Dexfenfluramine FALSE CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F +Dexmedetomidine FALSE C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1 +Dexmethylphenidate TRUE COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1 +Dexrazoxane FALSE C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 +Dextroamphetamine TRUE C[C@H](N)CC1=CC=CC=C1 +Dextromethorphan TRUE [H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(OC)C=C2 +Dextrothyroxine FALSE N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +Dezocine FALSE [H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N +Diatrizoate FALSE CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I +Diazepam TRUE CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +Diazoxide FALSE CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2 +Dibucaine FALSE CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC +Dichlorphenamide FALSE NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O +Diclofenac TRUE OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl +Dicloxacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O +Dicumarol FALSE OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2 +Dicyclomine FALSE CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 +Didanosine FALSE OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O +Dienestrol FALSE CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 +Diethylcarbamazine FALSE CCN(CC)C(=O)N1CCN(C)CC1 +Diethylpropion FALSE CCN(CC)C(C)C(=O)C1=CC=CC=C1 +Diethylstilbestrol FALSE CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 +Difenoxin FALSE OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 +Diflorasone FALSE [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +Diflunisal TRUE OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 +Difluprednate FALSE [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +Digitoxin FALSE [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 +Digoxin FALSE [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 +Digoxin Immune Fab FALSE +Dihydrocodeine TRUE [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O +Dihydroergotamine TRUE [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O +Dihydroergotoxine FALSE CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@@H]3CC4C5=C6C(C[C@@]4([H])N(C)C3)=CNC6=CC=C5)O[C@@]21O +Dihydrotachysterol FALSE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C +Dihydroxyaluminium FALSE O.O.NCC(=O)O[Al] +Diloxanide FALSE CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 +Diltiazem FALSE COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O +Dimenhydrinate FALSE CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +Dimercaprol FALSE OCC(S)CS +Dimethindene FALSE CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1 +Dimethyl fumarate FALSE +Dimethyl sulfoxide FALSE CS(C)=O +Dinoprost Tromethamine FALSE OCC(N)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O +Dinoprostone FALSE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O +Diphemanil Methylsulfate FALSE COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1 +Diphenhydramine FALSE CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +Diphenidol FALSE OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 +Diphenoxylate FALSE CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 +Diphenylpyraline FALSE CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +Dipivefrin FALSE CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1 +Dipyridamole FALSE OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1 +Dirithromycin FALSE CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@@H]([C@@H]2C)[C@]1(C)O +Disopyramide FALSE CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C +Disulfiram TRUE CCN(CC)C(=S)SSC(=S)N(CC)CC +Dobutamine FALSE CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 +Docetaxel FALSE [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1 +Docosanol FALSE CCCCCCCCCCCCCCCCCCCCCCO +Dofetilide FALSE CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1 +Dolasetron TRUE [H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=CC=CC=C12 +Domperidone FALSE ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +Donepezil TRUE COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1 +Dopamine FALSE NCCC1=CC(O)=C(O)C=C1 +Dornase Alfa FALSE +Dorzolamide FALSE CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O +Doxacurium chloride FALSE COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC +Doxapram TRUE CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 +Doxazosin FALSE COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 +Doxepin TRUE [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 +Doxorubicin FALSE COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O +Doxycycline FALSE [H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O +Doxylamine FALSE CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1 +Dronabinol TRUE [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 +Dronedarone FALSE CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 +Droperidol TRUE FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 +Drospirenone FALSE [H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21 +Drostanolone FALSE [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C +Drotaverine FALSE CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 +Drotrecogin alfa FALSE +Droxidopa FALSE N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O +Duloxetine TRUE CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1 +Dutasteride FALSE [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F +Dyclonine FALSE CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 +Dydrogesterone FALSE [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +Dyphylline FALSE CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O +Ecabet FALSE [H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O +Echothiophate FALSE CCOP(=O)(OCC)SCC[N+](C)(C)C +Econazole FALSE ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +Eculizumab FALSE +Edetic Acid FALSE OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O +Edrophonium FALSE CC[N+](C)(C)C1=CC(O)=CC=C1 +Efalizumab FALSE +Efavirenz FALSE FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +Eletriptan TRUE CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 +Eltrombopag FALSE CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1 +Emedastine FALSE CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1 +Emtricitabine FALSE NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1 +Enalapril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +Encainide FALSE COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C +Enflurane FALSE FC(F)OC(F)(F)C(F)Cl +Enfuvirtide FALSE +Enoxacin FALSE CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1 +Enoxaparin FALSE CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O +Enoximone FALSE CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1 +Enprofylline FALSE CCCN1C2=C(NC=N2)C(=O)NC1=O +Entacapone TRUE CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N +Entecavir FALSE NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C +Enzalutamide FALSE CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F +Ephedra FALSE +Ephedrine FALSE CN[C@@H](C)[C@H](O)C1=CC=CC=C1 +Epinastine FALSE NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21 +Epinephrine FALSE CNC[C@H](O)C1=CC(O)=C(O)C=C1 +Epirubicin FALSE COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O +Eplerenone FALSE [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC +Epoetin alfa FALSE +Epoprostenol FALSE [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O +Eprosartan FALSE CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O +Eptifibatide FALSE +Ergocalciferol FALSE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C +Ergoloid mesylate FALSE CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C +Ergonovine FALSE [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO +Ergotamine TRUE [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O +Eribulin FALSE [H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC +Erlotinib FALSE COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1 +Ertapenem FALSE [H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O +Erythrityl Tetranitrate FALSE [O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O +Erythromycin FALSE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +Escitalopram TRUE CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 +Esmolol FALSE COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 +Esomeprazole FALSE COC1=CC2=C(NC(=N2)[S@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1 +Estazolam TRUE ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1 +Estradiol FALSE [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +Estradiol valerate/Dienogest FALSE [H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H].[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +Estramustine FALSE [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H] +Estriol FALSE [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +Estrone FALSE [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +Estropipate FALSE C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O +Eszopiclone TRUE CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1 +Etanercept FALSE +Ethacrynic acid FALSE CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1 +Ethambutol FALSE CC[C@@H](CO)NCCN[C@@H](CC)CO +Ethanol FALSE CCO +Ethanolamine Oleate FALSE NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O +Ethchlorvynol FALSE [H]C(Cl)=CC(O)(CC)C#C +Ethinamate FALSE NC(=O)OC1(CCCCC1)C#C +Ethinyl Estradiol FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 +Ethiodized oil FALSE +Ethionamide FALSE CCC1=NC=CC(=C1)C(N)=S +Ethopropazine FALSE CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12 +Ethosuximide TRUE CCC1(C)CC(=O)NC1=O +Ethotoin TRUE CCN1C(=O)NC(C1=O)C1=CC=CC=C1 +Ethoxzolamide FALSE CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O +Ethylmorphine FALSE [H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O +Ethynodiol Diacetate FALSE [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H] +Etidronic acid FALSE CC(O)(P(O)(O)=O)P(O)(O)=O +Etodolac TRUE CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1 +Etomidate FALSE CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 +Etonogestrel FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +Etoposide FALSE [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O +Etoricoxib FALSE CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O +Everolimus FALSE CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO +Exemestane FALSE [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +Exenatide FALSE +Ezetimibe FALSE O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1 +Ezogabine TRUE CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1 +Famciclovir FALSE CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O +Famotidine FALSE NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 +Felbamate TRUE NC(=O)OCC(COC(N)=O)C1=CC=CC=C1 +Felodipine FALSE CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC +Felypressin FALSE +Fencamfamine FALSE CCNC1C2CCC(C2)C1C1=CC=CC=C1 +Fenofibrate FALSE CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +Fenoldopam FALSE OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12 +Fenoprofen TRUE CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 +Fenoterol FALSE CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 +Fentanyl TRUE CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1 +Ferric Carboxymaltose FALSE +Fesoterodine TRUE CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C +Fexofenadine FALSE CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +Fidaxomicin FALSE CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O +Filgrastim FALSE +Finasteride FALSE [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C +Fingolimod TRUE CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1 +Flavoxate FALSE CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1 +Flecainide FALSE FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1 +Fleroxacin FALSE +Floxuridine FALSE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O +Flucloxacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O +Fluconazole FALSE OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +Flucytosine FALSE NC1=C(F)C=NC(=O)N1 +Fludarabine FALSE NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1 +Fludiazepam FALSE CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F +Fludrocortisone FALSE [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Flumazenil TRUE CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 +Flumethasone Pivalate FALSE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C +Flunarizine FALSE FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 +Flunisolide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO +Flunitrazepam FALSE CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F +Fluocinolone Acetonide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO +Fluocinonide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O +Fluorescein FALSE OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1 +Fluorometholone FALSE [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +Fluorouracil FALSE FC1=CNC(=O)NC1=O +Fluoxetine TRUE CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 +Fluoxymesterone FALSE [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Flupenthixol FALSE [H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2SC2=C1C=CC=C2)C(F)(F)F +Fluphenazine TRUE OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 +Flurandrenolide FALSE [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO +Flurazepam TRUE CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F +Flurbiprofen TRUE CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 +Fluspirilene FALSE FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 +Flutamide FALSE CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F +Fluticasone furoate FALSE [H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +Fluticasone Propionate FALSE [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +Fluvastatin FALSE CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12 +Fluvoxamine TRUE COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +Folic Acid FALSE NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 +Follitropin beta FALSE +Fomepizole FALSE CC1=CNN=C1 +Fondaparinux sodium FALSE [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O +Forasartan FALSE CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1 +Formestane FALSE [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C +Formoterol FALSE COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1 +Fosamprenavir FALSE CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 +Fosaprepitant TRUE C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +Foscarnet FALSE OC(=O)P(O)(O)=O +Fosfomycin FALSE C[C@@H]1O[C@@H]1P(O)(O)=O +Fosinopril FALSE CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C +Fosphenytoin TRUE OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 +Fospropofol FALSE CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O +Framycetin FALSE NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O +Frovatriptan TRUE CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O +Fulvestrant FALSE [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12 +Furazolidone FALSE [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O +Furosemide FALSE NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O +Fusidic Acid FALSE O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C +Gabapentin TRUE NCC1(CC(O)=O)CCCCC1 +gabapentin enacarbil TRUE +Gadobenate Dimeglumine FALSE [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)C(COCC1=CC=CC=C1)C([O-])=O)CC([O-])=O)CC([O-])=O +Gadobutrol FALSE [Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1 +Gadodiamide FALSE O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O +Gadofosveset trisodium FALSE O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O +Gadopentetate dimeglumine FALSE [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O +Gadoteridol FALSE [Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1 +Gadoversetamide FALSE [Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O +Gadoxetate FALSE [Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1 +Galantamine TRUE [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3 +Gallamine Triethiodide FALSE [I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC +Gallium nitrate FALSE [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O +Galsulfase FALSE +gamma-Homolinolenic acid FALSE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O +Gamma Hydroxybutyric Acid TRUE OCCCC([O-])=O +Ganciclovir FALSE NC1=NC(=O)C2=C(N1)N(COC(CO)CO)C=N2 +Gatifloxacin FALSE COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1 +Gefitinib FALSE COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1 +Gemcitabine FALSE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F +Gemfibrozil FALSE CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1 +Gemifloxacin FALSE CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O +Gemtuzumab ozogamicin FALSE +Gentamicin FALSE CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 +Gentian Violet FALSE CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C +Gestodene FALSE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C +Ginkgo biloba FALSE +Ginseng FALSE +Glatiramer Acetate TRUE +Gliclazide FALSE CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1 +Glimepiride FALSE CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O +Glipizide FALSE CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 +Gliquidone FALSE COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O +Glisoxepide FALSE CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 +Glucagon recombinant FALSE +Glucarpidase FALSE +Glucosamine FALSE N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +Glutathione FALSE N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O +Glutethimide FALSE CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 +Glyburide FALSE COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 +Glycerol Phenylbutyrate FALSE O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1 +Glycine FALSE NCC(O)=O +Glycodiazine FALSE COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1 +Glycopyrrolate FALSE C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1 +golimumab FALSE +Gonadorelin FALSE CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O +Goserelin FALSE CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O +Gramicidin D FALSE +Granisetron TRUE CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=CC=CC=C12 +Grepafloxacin FALSE CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +Griseofulvin FALSE COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC +Guaifenesin FALSE COC1=CC=CC=C1OCC(O)CO +Guanabenz FALSE NC(N)=NN=CC1=C(Cl)C=CC=C1Cl +Guanadrel Sulfate FALSE NC(N)=NCC1COC2(CCCCC2)O1 +Guanethidine FALSE NC(N)=NCCN1CCCCCCC1 +Guanfacine TRUE NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl +Guanidine FALSE NC(N)=N +Halazepam FALSE FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +Halobetasol Propionate FALSE [H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F)C2(C)C=CC(=O)C=C12 +Halofantrine FALSE CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F +Haloperidol TRUE OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 +Haloprogin FALSE ClC1=CC(Cl)=C(Cl)C=C1OCC#CI +Halothane FALSE FC(F)(F)C(Cl)Br +Heparin FALSE +Heptabarbital FALSE CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 +Heroin FALSE [H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O +Hesperetin FALSE COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 +Hetacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O +Hexachlorophene FALSE OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl +Hexafluronium FALSE CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2 +Hexobarbital FALSE CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 +Hexylcaine FALSE CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1 +Histamine Phosphate FALSE OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1 +Homatropine Methylbromide FALSE [Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1 +Homoharringtonine FALSE [H][C@]12[C@H](OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCC1=CC3=C(OCO3)C=C21 +Human Serum Albumin FALSE +Hyaluronan FALSE +Hyaluronidase FALSE +Hydralazine FALSE NNC1=NN=CC2=CC=CC=C12 +Hydrochlorothiazide FALSE NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 +Hydrocodone TRUE [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O +Hydrocortamate FALSE [H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Hydrocortisone FALSE [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Hydroflumethiazide FALSE NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F +Hydromorphone TRUE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O +Hydroxocobalamin FALSE [H]O[Co+]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(=O)N)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)N1C=NC2=CC(C)=C(C)C=C12)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C(C)(C)[C@@H]3CCC(=O)N +Hydroxychloroquine FALSE CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 +Hydroxyproline FALSE O[C@@H]1CNC(C1)C(O)=O +Hydroxypropyl cellulose FALSE +Hydroxystilbamidine Isethionate FALSE OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(N)=C1C=CC(=C\C=C2\C=CC(=CC2=O)C(N)=N)C=C1 +Hydroxyurea FALSE NC(=O)NO +Hydroxyzine TRUE OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +Hyoscyamine FALSE CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 +Ibandronate FALSE CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O +Ibritumomab FALSE +Ibudilast FALSE CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C +Ibuprofen TRUE CC(C)CC1=CC=C(C=C1)C(C)C(O)=O +Ibutilide FALSE CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 +Icatibant FALSE [H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O +Icodextrin FALSE +Icosapent FALSE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O +Icosapent ethyl FALSE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC +Idarubicin FALSE C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O +Idoxuridine FALSE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O +Idursulfase FALSE +Ifosfamide FALSE ClCCNP1(=O)OCCCN1CCCl +Iloperidone TRUE COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O +Iloprost FALSE CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=C1 +Imatinib FALSE CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1 +Imiglucerase FALSE +Imipenem FALSE [H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O +Imipramine TRUE CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 +Imiquimod FALSE CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N +Indacaterol FALSE CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 +Indapamide FALSE CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O +Indecainide FALSE CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12 +Indinavir FALSE CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12 +Indomethacin TRUE COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O +Infliximab FALSE +Ingenol Mebutate FALSE OCC1=C[C@]2([H])C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@]1([H])C(C)(C)[C@@]21[H] +Insulin Aspart FALSE +Insulin Detemir FALSE +Insulin Glargine FALSE +Insulin Glulisine FALSE +Insulin Lispro FALSE +Insulin Regular FALSE +Insulin, isophane FALSE +Insulin, porcine FALSE +Interferon Alfa-2a, Recombinant FALSE +Interferon Alfa-2b, Recombinant FALSE +Interferon alfa-n1 FALSE +Interferon alfa-n3 FALSE +Interferon alfacon-1 FALSE +Interferon beta-1a FALSE +Interferon beta-1b FALSE 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+Iobenguane FALSE NC(N)=NCC1=CC(I)=CC=C1 +Iodipamide FALSE OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I +Iodixanol FALSE CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I +Ioflupane I 123 FALSE COC(=O)[C@@H]1C2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2CCCF +Iohexol FALSE CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I +Iophendylate FALSE CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I +Ipratropium bromide FALSE [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C +Irbesartan FALSE CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +Irinotecan FALSE CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2 +Iron FALSE [Fe] +Iron Dextran FALSE +Isocarboxazid FALSE CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1 +Isoetharine FALSE CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1 +Isoflurane FALSE FC(F)OC(Cl)C(F)(F)F +Isoflurophate FALSE CC(C)OP(F)(=O)OC(C)C +Isometheptene TRUE CNC(C)CCC=C(C)C +Isoniazid FALSE NNC(=O)C1=CC=NC=C1 +Isopropamide FALSE CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C +Isoproterenol FALSE CC(C)NCC(O)C1=CC(O)=C(O)C=C1 +Isosorbide Dinitrate FALSE [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O +Isosorbide Mononitrate FALSE [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O +Isothipendyl FALSE CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C +Isotretinoin FALSE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O +Isradipine FALSE COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C +Itraconazole FALSE CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +Ivacaftor FALSE CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C +Ivermectin FALSE CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O +Ixabepilone FALSE C[C@H]1CCC[C@@]2(C)O[C@@]2([H])C[C@H](NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 +Josamycin FALSE CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O +Kanamycin FALSE NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +Kaolin FALSE +Ketamine FALSE CNC1(CCCCC1=O)C1=CC=CC=C1Cl +Ketazolam FALSE CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1 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N[C@@H](CC1=CC=CC=C1)C(O)=O +L-Proline FALSE OC(=O)[C@@H]1CCCN1 +L-Serine FALSE N[C@@H](CO)C(O)=O +L-Threonine FALSE C[C@@H](O)[C@H](N)C(O)=O +L-Tryptophan FALSE N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O +L-Tyrosine FALSE N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +L-Valine FALSE CC(C)[C@H](N)C(O)=O +Labetalol FALSE CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 +Lacosamide TRUE COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1 +Lactulose FALSE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O +Lamivudine FALSE NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1 +Lamotrigine TRUE NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1 +Lansoprazole FALSE CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1 +Lapatinib FALSE CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1 +Laronidase FALSE +Latamoxef FALSE [H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O +Latanoprost FALSE CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1 +Leflunomide FALSE CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F +Lenalidomide FALSE NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O +Lepirudin FALSE +Lercanidipine FALSE COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1 +Letrozole FALSE N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N +Leucovorin FALSE NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1 +Leuprolide FALSE +Levallorphan FALSE [H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2 +Levamisole FALSE C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 +Levetiracetam TRUE CC[C@@H](N1CCCC1=O)C(N)=O +Levobunolol FALSE CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O +Levobupivacaine FALSE CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C +Levocabastine FALSE C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(CC1)(C#N)C1=CC=C(F)C=C1 +Levodopa TRUE N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O +Levofloxacin FALSE C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1 +Levomethadyl Acetate FALSE CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 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Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +Linezolid FALSE CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1 +Liothyronine FALSE N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O +Liotrix FALSE [Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O +Lipoic Acid FALSE OC(=O)CCCCC1CCSS1 +Liraglutide FALSE +Lisdexamfetamine TRUE C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN +Lisinopril FALSE NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O +Lisuride FALSE [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC +Lithium TRUE [Li+] +Lofexidine FALSE CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1 +Lomefloxacin FALSE CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12 +Lomitapide FALSE +Lomustine FALSE ClCCN(N=O)C(=O)NC1CCCCC1 +Loperamide FALSE CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +Lopinavir FALSE CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 +Loracarbef FALSE N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 +Loratadine FALSE CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 +Lorazepam TRUE OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +Lorcaserin FALSE +Lornoxicam FALSE CN1\C(=C(\O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O +Losartan FALSE CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +Loteprednol FALSE [H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Lovastatin FALSE [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC +Loxapine TRUE CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 +Lubiprostone FALSE [H][C@@]12CC(=O)[C@@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC +Lucanthone FALSE CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1 +Lucinactant FALSE +Lumefantrine FALSE CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1 +Lumiracoxib FALSE CC1=CC(CC(O)=O)=C(NC2=C(F)C=CC=C2Cl)C=C1 +Lurasidone TRUE O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 +Lutropin alfa FALSE +Lymecycline FALSE [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C +Magnesium oxide FALSE O=[Mg] +Magnesium salicylate FALSE [Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O +Magnesium Sulfate TRUE [Mg++].[O-]S([O-])(=O)=O +Malathion FALSE CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC +Mannitol FALSE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +Maprotiline TRUE CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 +Maraviroc FALSE [H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1 +Marimastat FALSE CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C +Masoprocol FALSE C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1 +Mazindol FALSE OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1 +Mebendazole FALSE COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +Mecamylamine FALSE CNC1(C)C2CCC(C2)C1(C)C +Mecasermin FALSE +Mechlorethamine FALSE CN(CCCl)CCCl +Meclizine TRUE CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1 +Meclofenamic acid FALSE CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 +Medroxyprogesterone FALSE [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +Medrysone FALSE [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +Mefenamic acid TRUE CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1 +Mefloquine FALSE OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F +Megestrol FALSE [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C +Melatonin FALSE COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 +Meloxicam TRUE CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O +Melphalan FALSE N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O +Memantine TRUE CC12CC3CC(C)(C1)CC(N)(C3)C2 +Menadione FALSE CC1=CC(=O)C2=CC=CC=C2C1=O +Menotropins FALSE +Menthol FALSE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O +Mepenzolate FALSE C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +Meperidine TRUE CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 +Mephentermine FALSE CNC(C)(C)CC1=CC=CC=C1 +Mephenytoin FALSE CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1 +Mepivacaine FALSE CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C +Meprobamate FALSE CCCC(C)(COC(N)=O)COC(N)=O +Mepyramine FALSE COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1 +Mequitazine FALSE C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12 +Mercaptopurine FALSE S=C1N=CNC2=C1NC=N2 +Meropenem FALSE [H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] +Mesalazine FALSE NC1=CC(C(O)=O)=C(O)C=C1 +Mesoridazine FALSE CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O +Mestranol FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3 +Metaraminol FALSE C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 +Metaxalone TRUE CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1 +Metformin FALSE CN(C)C(=N)NC(N)=N +Methacholine FALSE CC(C[N+](C)(C)C)OC(C)=O +Methacycline FALSE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)C1=O +Methadone TRUE CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 +Methadyl Acetate FALSE CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 +Methamphetamine TRUE CN[C@@H](C)CC1=CC=CC=C1 +Methantheline FALSE CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12 +Metharbital FALSE CCC1(CC)C(=O)NC(=O)N(C)C1=O +Methazolamide FALSE CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O +Methdilazine FALSE CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1 +Methimazole FALSE CN1C=CNC1=S +Methocarbamol TRUE COC1=CC=CC=C1OCC(O)COC(N)=O +Methohexital FALSE CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O +Methotrexate FALSE CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +Methotrimeprazine FALSE COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 +Methoxamine FALSE COC1=CC(C(O)C(C)N)=C(OC)C=C1 +Methoxsalen FALSE COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 +Methoxyflurane FALSE COC(F)(F)C(Cl)Cl +Methsuximide TRUE CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1 +Methyclothiazide FALSE CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O +Methyl aminolevulinate FALSE COC(=O)CCC(=O)CN +Methyldopa FALSE C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O +Methylergonovine FALSE [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO +Methylnaltrexone FALSE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O +Methylphenidate TRUE COC(=O)C(C1CCCCN1)C1=CC=CC=C1 +Methylphenobarbital FALSE CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 +Methylprednisolone FALSE [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +Methylscopolamine FALSE [Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1 +Methyltestosterone FALSE [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Methyprylon FALSE CCC1(CC)C(=O)NCC(C)C1=O +Methysergide FALSE [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO +Meticillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O +Metipranolol FALSE CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1 +Metixene FALSE CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1 +Metoclopramide FALSE CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC +Metocurine FALSE [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3 +Metocurine Iodide FALSE [I-].[I-].[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3 +Metolazone FALSE CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O +Metoprolol FALSE COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 +Metrizamide FALSE CN(C(C)=O)C1=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C(I)C(NC(C)=O)=C1I +Metronidazole FALSE CC1=NC=C(N1CCO)[N+]([O-])=O +Metyrapone FALSE CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1 +Metyrosine FALSE C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O +Mexiletine FALSE CC(N)COC1=C(C)C=CC=C1C +Mezlocillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O +Mianserin FALSE CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 +Micafungin FALSE CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O +Miconazole FALSE ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +Midazolam FALSE CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 +Midodrine FALSE COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 +Mifepristone FALSE [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H] +Miglitol FALSE OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +Miglustat TRUE CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +Milnacipran TRUE CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1 +Milrinone FALSE CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 +Mimosine FALSE N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O +Minaprine FALSE CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 +Minocycline FALSE [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2 +Minoxidil FALSE NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 +Mipomersen FALSE +Mirabegron TRUE NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1 +Mirtazapine TRUE CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 +Misoprostol TRUE CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC +Mitiglinide FALSE OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1 +Mitomycin FALSE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O +Mitotane FALSE ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl +Mitoxantrone FALSE OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1 +Mivacurium FALSE COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC +Moclobemide FALSE ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 +Modafinil TRUE NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 +Moexipril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O +Molindone TRUE CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 +Mometasone FALSE [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Monobenzone FALSE OC1=CC=C(OCC2=CC=CC=C2)C=C1 +Montelukast FALSE OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +Moricizine FALSE CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1 +Morphine TRUE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O +Moxifloxacin FALSE [H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O +Mupirocin FALSE C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O +Muromonab FALSE +Mycophenolate mofetil FALSE COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C +Mycophenolic acid FALSE COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C +N-Acetyl-D-glucosamine FALSE [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO +Nabilone TRUE [H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC +Nabumetone TRUE COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2 +NADH FALSE NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O +Nadolol FALSE CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2 +Nadroparin FALSE +Nafarelin FALSE CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O +Nafcillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O +Naftifine FALSE CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12 +Nalbuphine TRUE O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5 +Nalidixic Acid FALSE CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 +Naloxone TRUE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O +Naltrexone TRUE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O +Nandrolone decanoate FALSE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C +Nandrolone phenpropionate FALSE [H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +Naphazoline FALSE C(C1=NCCN1)C1=CC=CC2=CC=CC=C12 +Naproxen TRUE COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O +Naratriptan TRUE CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1 +Natalizumab FALSE +Natamycin FALSE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O +Nateglinide FALSE CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O +Nebivolol FALSE OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2 +Nedocromil FALSE CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O +Nefazodone TRUE CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 +Nelarabine FALSE COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +Nelfinavir FALSE [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C +Neomycin FALSE NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O +Neostigmine TRUE CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C +Nepafenac FALSE NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N +Nesiritide FALSE +Netilmicin FALSE CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O +Nevirapine FALSE CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1 +Niacin FALSE OC(=O)C1=CN=CC=C1 +Nicardipine FALSE COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 +Nicergoline FALSE [H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC +Niclosamide FALSE OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O +Nicotine TRUE CN1CCCC1C1=CN=CC=C1 +Nifedipine FALSE COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC +Niflumic Acid FALSE OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1 +Nilotinib FALSE CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F +Nilutamide FALSE CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F +Nilvadipine FALSE COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N +Nimodipine TRUE COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C +Nisoldipine FALSE COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C +Nitazoxanide FALSE CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O +Nitisinone FALSE [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O +Nitrazepam FALSE [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 +Nitrendipine FALSE CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC +Nitric Oxide FALSE [N]=O +Nitrofurantoin FALSE [O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O +Nitrofurazone FALSE NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O +Nitroglycerin FALSE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O +Nitroprusside FALSE O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N +Nitroxoline FALSE OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O +Nizatidine FALSE CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O +Nonoxynol-9 FALSE CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1 +Norelgestromin FALSE CCC12CCC3C(CCC4=CC(CCC34)=NO)C1CCC2(O)C#C +Norepinephrine FALSE NC[C@H](O)C1=CC(O)=C(O)C=C1 +Norethindrone FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +Norfloxacin FALSE CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +Norgestimate FALSE [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O +Nortriptyline TRUE CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +Novobiocin FALSE CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C +Nystatin FALSE C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O +Ocriplasmin FALSE +Octreotide FALSE C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1 +Ofloxacin FALSE CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1 +Olanzapine TRUE CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 +Olmesartan FALSE CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O +Olopatadine FALSE CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2 +Olsalazine FALSE OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O +Omalizumab FALSE +Omeprazole FALSE COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C +Ondansetron TRUE CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +Oprelvekin FALSE +Orciprenaline FALSE CC(C)NCC(O)C1=CC(O)=CC(O)=C1 +Orlistat FALSE CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +Orphenadrine TRUE CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C +Oseltamivir FALSE CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 +OspA lipoprotein FALSE +Ospemifene FALSE OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 +Ouabain FALSE [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +Oxacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O +Oxaliplatin FALSE O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O +Oxamniquine FALSE CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O +Oxandrolone FALSE [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C +Oxaprozin TRUE OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1 +Oxazepam TRUE OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 +Oxcarbazepine TRUE NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12 +Oxiconazole FALSE ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +Oxitriptan FALSE N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O +Oxprenolol FALSE CC(C)NCC(O)COC1=CC=CC=C1OCC=C +Oxtriphylline FALSE C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O +Oxybenzone FALSE COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 +Oxybuprocaine FALSE CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC +Oxybutynin TRUE CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +Oxycodone TRUE [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O +Oxymetazoline FALSE CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C +Oxymorphone TRUE [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O +Oxyphencyclimine FALSE CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +Oxyphenonium FALSE CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +Oxytetracycline FALSE [H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C +Oxytocin FALSE +Paclitaxel FALSE [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C +Palifermin FALSE +Paliperidone TRUE CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 +Palivizumab FALSE +Palonosetron FALSE [H][C@@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2 +Pamidronate FALSE NCCC(O)(P(O)(O)=O)P(O)(O)=O +Pancrelipase FALSE +Pancuronium FALSE [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 +Panitumumab FALSE +Pantoprazole FALSE COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1 +Papaverine FALSE COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 +Paramethadione FALSE CCC1(C)OC(=O)N(C)C1=O +Paramethasone FALSE [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C +Pargyline FALSE CN(CC#C)CC1=CC=CC=C1 +Paricalcitol FALSE [H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C +Paromomycin FALSE NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O +Paroxetine TRUE FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 +Pasireotide FALSE +Pazopanib FALSE CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1 +Pefloxacin FALSE CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 +Pegademase bovine FALSE +Pegaptanib FALSE +Pegaspargase FALSE +Pegfilgrastim FALSE +Peginesatide FALSE +Peginterferon alfa-2a FALSE +Peginterferon alfa-2b FALSE +Pegvisomant FALSE +Pemetrexed FALSE NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1 +Pemirolast FALSE CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1 +Penbutolol FALSE CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1 +Penciclovir FALSE NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 +Penicillamine FALSE CC(C)(S)C(N)C(O)=O +Penicillin G FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O +Penicillin V FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O +Pentagastrin FALSE CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O +Pentamidine FALSE NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 +Pentazocine TRUE C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C +Pentobarbital FALSE CCCC(C)C1(CC)C(=O)NC(=O)NC1=O +Pentolinium FALSE C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 +Pentosan Polysulfate FALSE O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O +Pentostatin FALSE OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O +Pentoxifylline FALSE CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C +Perampanel FALSE +Perflutren FALSE FC(F)(F)C(F)(F)C(F)(F)F +Pergolide FALSE [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC +Perhexiline FALSE C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 +Perindopril FALSE [H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O +Permethrin FALSE CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1 +Perphenazine TRUE OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 +Pertuzumab FALSE +Phenacemide FALSE NC(=O)NC(=O)CC1=CC=CC=C1 +Phenazopyridine FALSE NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1 +Phendimetrazine FALSE CC1C(OCCN1C)C1=CC=CC=C1 +Phenelzine TRUE NNCCC1=CC=CC=C1 +Phenformin FALSE NC(=N)NC(=N)NCCC1=CC=CC=C1 +Phenindamine FALSE CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1 +Phenindione FALSE O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1 +Pheniramine FALSE CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1 +Phenmetrazine FALSE CC1NCCOC1C1=CC=CC=C1 +Phenobarbital TRUE CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 +Phenol FALSE OC1=CC=CC=C1 +Phenoxybenzamine FALSE CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 +Phenprocoumon FALSE CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2 +Phensuximide FALSE CN1C(=O)CC(C1=O)C1=CC=CC=C1 +Phentermine FALSE CC(C)(N)CC1=CC=CC=C1 +Phentolamine FALSE CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1 +Phenylbutazone FALSE CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 +Phenylephrine FALSE CNC[C@H](O)C1=CC(O)=CC=C1 +Phenylpropanolamine FALSE C[C@@H](N)[C@@H](O)C1=CC=CC=C1 +Phenytoin TRUE O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 +Phosphatidylserine FALSE CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O +Physostigmine FALSE [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C +Phytonadione FALSE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O +Picrotoxin FALSE [H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C.[H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O +Pilocarpine FALSE CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O +Pimecrolimus FALSE [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC +Pimozide TRUE FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1 +Pindolol FALSE CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +Pioglitazone FALSE CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +Pipazethate FALSE O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2 +Pipecuronium FALSE [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 +Piperacillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O +Piperazine FALSE C1CNCCN1 +Pipobroman FALSE BrCCC(=O)N1CCN(CC1)C(=O)CCBr +Pipotiazine FALSE CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1 +Pirbuterol FALSE CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 +Pirenzepine FALSE CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1 +Piroxicam TRUE CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O +Pitavastatin FALSE O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O +Pivampicillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C +Pivmecillinam FALSE [H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1 +Plerixafor FALSE C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1 +Plicamycin FALSE CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O +Podofilox FALSE [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O +Polidocanol FALSE CCCCCCCCCCCCOCCO +Polymyxin B Sulfate FALSE CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O +Polystyrene sulfonate FALSE +Polythiazide FALSE CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O +Pomalidomide FALSE NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O +Ponatinib FALSE CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1 +Porfimer FALSE +Posaconazole FALSE CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1 +Potassium Chloride FALSE [Cl-].[K+] +Potassium Iodide FALSE [K+].[I-] +Practolol FALSE CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1 +Pralatrexate FALSE NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1 +Pralidoxime FALSE C[N+]1=C(\C=N\O)C=CC=C1 +Pramipexole TRUE CCCN[C@H]1CCC2=C(C1)SC(N)=N2 +Pramlintide FALSE +Pranlukast FALSE O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1 +Prasugrel FALSE CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1 +Pravastatin FALSE [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC +Prazepam FALSE ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 +Praziquantel FALSE O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1 +Prazosin FALSE COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 +Prednicarbate FALSE CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC +Prednisolone FALSE [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Prednisone FALSE [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Pregabalin TRUE CC(C)C[C@H](CN)CC(O)=O +Preotact FALSE +Prilocaine FALSE CCCNC(C)C(=O)NC1=CC=CC=C1C +Primaquine FALSE COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 +Primidone TRUE CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +Probenecid FALSE CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O +Probucol FALSE CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C +Procainamide FALSE CCN(CC)CCNC(=O)C1=CC=C(N)C=C1 +Procaine FALSE CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 +Procarbazine FALSE CNNCC1=CC=C(C=C1)C(=O)NC(C)C +Procaterol FALSE CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 +Prochlorperazine TRUE CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 +Procyclidine FALSE OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 +Proflavine FALSE NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1 +Progabide FALSE NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O +Progesterone FALSE [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Proguanil FALSE CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1 +Promazine FALSE CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 +Promethazine TRUE CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +Propafenone FALSE CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1 +Propantheline FALSE CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C +Proparacaine FALSE CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC +Propericiazine FALSE OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1 +Propiomazine FALSE CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 +Propofol FALSE CC(C)C1=CC=CC(C(C)C)=C1O +Propoxyphene FALSE CCC(=O)OC(CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1 +Propranolol FALSE CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 +Propylhexedrine FALSE CNC(C)CC1CCCCC1 +Propylthiouracil FALSE CCCC1=CC(=O)NC(=S)N1 +Protriptyline TRUE CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12 +Pseudoephedrine FALSE CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 +Pyrazinamide FALSE NC(=O)C1=NC=CN=C1 +Pyridostigmine TRUE CN(C)C(=O)OC1=C[N+](C)=CC=C1 +Pyridoxal FALSE CC1=NC=C(CO)C(C=O)=C1O +Pyridoxine FALSE CC1=NC=C(CO)C(CO)=C1O +Pyrimethamine FALSE CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1 +Pyruvic acid FALSE CC(=O)C(O)=O +Quazepam FALSE FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 +Quetiapine TRUE OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 +Quinacrine FALSE CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2 +Quinapril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O +Quinestrol FALSE [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3 +Quinethazone FALSE CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O +Quinidine TRUE [H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1 +Quinidine barbiturate FALSE CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C +Quinine FALSE [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 +Quinupristin FALSE CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1 +Rabeprazole FALSE COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1 +Radium Ra 223 Dichloride FALSE +Raloxifene FALSE OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2 +Raltitrexed FALSE CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +Ramelteon TRUE CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2 +Ramipril FALSE [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC +Ranibizumab FALSE +Ranitidine FALSE CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O +Ranolazine FALSE COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1 +Rasagiline TRUE C#CCN[C@@H]1CCC2=CC=CC=C12 +Rasburicase FALSE +Raxibacumab FALSE +Reboxetine FALSE [H][C@]1(CNCCO1)[C@@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1 +Regadenoson FALSE CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1 +Regorafenib FALSE CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1 +Remifentanil TRUE CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC +Remikiren FALSE CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1 +Remoxipride FALSE CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC +Repaglinide FALSE CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O +Rescinnamine FALSE [H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 +Reserpine FALSE [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 +Retapamulin FALSE C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC1C[C@@H]2CC[C@H](C1)N2C +Reteplase FALSE +Ribavirin FALSE NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +Riboflavin FALSE CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 +Ridogrel FALSE OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F +Rifabutin FALSE CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21 +Rifampin FALSE CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C +Rifapentine FALSE CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O +Rifaximin FALSE CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O +Rilonacept FALSE +Rilpivirine FALSE CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1 +Riluzole TRUE NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2 +Rimantadine FALSE CC(N)C12CC3CC(CC(C3)C1)C2 +Rimexolone FALSE CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C +Rimonabant FALSE CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1 +Risedronate FALSE OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O +Risperidone TRUE CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +Ritodrine FALSE C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1 +Ritonavir FALSE CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1 +Rituximab FALSE +Rivaroxaban FALSE ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O +Rivastigmine TRUE CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C +Rizatriptan TRUE CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 +Rocuronium FALSE [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 +Roflumilast FALSE FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl +Rolitetracycline FALSE [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C +Romiplostim FALSE +Ropinirole TRUE CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 +Ropivacaine FALSE CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C +Rosiglitazone FALSE CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1 +Rosoxacin FALSE CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1 +Rosuvastatin FALSE CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O +Rotigotine TRUE CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O +Roxatidine acetate FALSE CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1 +Roxithromycin FALSE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O +Rufinamide TRUE NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 +Ruxolitinib FALSE N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1 +S-Adenosylmethionine FALSE C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12 +Salbutamol FALSE CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 +Salicyclic acid FALSE OC(=O)C1=CC=CC=C1O +Salicylamide FALSE NC(=O)C1=CC=CC=C1O +Salicylate-sodium FALSE [Na+].OC1=CC=CC=C1C([O-])=O +Salmeterol FALSE OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 +Salmon Calcitonin FALSE +Salsalate TRUE OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O +Saprisartan FALSE CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O +Saquinavir FALSE CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1 +Sargramostim FALSE +Satumomab Pendetide FALSE +Saxagliptin FALSE N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 +Scopolamine FALSE CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 +Secobarbital FALSE CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O +Secretin FALSE +Selegiline TRUE CC(CC1=CC=CC=C1)N(C)CC#C +Selenium Sulfide FALSE S=[Se] +Sermorelin FALSE +Sertaconazole FALSE ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl +Sertindole FALSE FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 +Sertraline TRUE CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 +Serum albumin FALSE +Serum albumin iodonated FALSE +Sevelamer FALSE NCC=C.ClCC1CO1 +Sevoflurane FALSE FCOC(C(F)(F)F)C(F)(F)F +Sibutramine FALSE CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1 +Sildenafil FALSE CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 +Silodosin FALSE C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F +Silver sulfadiazine FALSE [Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1 +Simvastatin FALSE [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC +Sirolimus FALSE [H][C@@]1(C[C@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC +Sitagliptin FALSE N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F +Sitaxentan FALSE CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl +Sodium bicarbonate FALSE [Na+].OC([O-])=O +Sodium lauryl sulfate FALSE [Na+].CCCCCCCCCCCCOS([O-])(=O)=O +Sodium stibogluconate FALSE O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[Sb]34([O-])O[C@@H](C([O-])=O)[C@@]([H])(O3)[C@]([H])(O4)[C@H](O)CO)O[C@@H](C([O-])=O)[C@@]1([H])O2)[C@H](O)CO +Sodium Tetradecyl Sulfate FALSE CCCCCCCCCCCCCCOS(O)(=O)=O +Solifenacin TRUE OC(=O)CCC(O)=O.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1 +Somatropin recombinant FALSE +Sorafenib FALSE CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 +Sotalol FALSE CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 +Spaglumic Acid FALSE CC(=O)N[C@@H](CC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O +Sparfloxacin FALSE C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O +Spectinomycin FALSE [H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2 +Spermine FALSE NCCCNCCCCNCCCN +Spinosad FALSE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC +Spirapril FALSE CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2 +Spironolactone FALSE [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O +Stanozolol FALSE CC1(O)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC12C +Stavudine FALSE CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O +Stepronin FALSE CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O +Streptokinase FALSE +Streptomycin FALSE CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O +Streptozocin FALSE CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O +Succimer FALSE OC(=O)C(S)C(S)C(O)=O +Succinic acid FALSE OC(=O)CCC(O)=O +Succinylcholine FALSE C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C +Sucralfate FALSE O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O +Sufentanil TRUE CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1 +Sulfacetamide FALSE CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 +Sulfacytine FALSE CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O +Sulfadiazine FALSE NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 +Sulfadimethoxine FALSE COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 +Sulfadoxine FALSE COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC +Sulfamerazine FALSE CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1 +Sulfamethazine FALSE CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 +Sulfamethizole FALSE CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 +Sulfamethoxazole FALSE CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 +Sulfametopyrazine FALSE COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1 +Sulfamoxole FALSE CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 +Sulfanilamide FALSE NC1=CC=C(C=C1)S(N)(=O)=O +Sulfaphenazole FALSE NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 +Sulfapyridine FALSE NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 +Sulfasalazine FALSE OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +Sulfathiazole FALSE NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +Sulfinpyrazone FALSE O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 +Sulfisoxazole FALSE CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C +Sulfoxone FALSE OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1 +Sulindac TRUE CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O +Sulodexide FALSE +Sulpiride FALSE CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O +Sumatriptan TRUE CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1 +Sunitinib FALSE CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C +Suprofen FALSE CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1 +Suramin FALSE CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O +Tacrine FALSE NC1=C2CCCCC2=NC2=CC=CC=C12 +Tacrolimus FALSE CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC +Tadalafil FALSE [H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1 +Tafluprost FALSE CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1 +Talbutal FALSE CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O +Taliglucerase Alfa FALSE +Tamibarotene FALSE CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2 +Tamoxifen FALSE CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +Tamsulosin FALSE CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O +Tapentadol TRUE CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1 +Tasosartan FALSE CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1 +Tauroursodeoxycholic acid FALSE [H][C@@]12CCC(C(C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C +Tazarotene FALSE CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1 +Tazobactam FALSE [H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O +Teduglutide FALSE +Teicoplanin FALSE +Telaprevir FALSE [H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1 +Telavancin FALSE Cl.CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=CC=C(C=C2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC=C(O)C(=C4)C4=C(C=C(O)C(CNCP(O)(O)=O)=C4O)[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O +Telbivudine FALSE CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O +Telithromycin FALSE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC +Telmisartan FALSE CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O +Temazepam TRUE CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 +Temozolomide FALSE CN1N=NC2=C(N=CN2C1=O)C(N)=O +Temsirolimus FALSE OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC +Tenecteplase FALSE +Teniposide FALSE [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1 +Tenofovir FALSE C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O +Tenoxicam FALSE CN1\C(=C(/O)NC2=CC=CC=N2)C(=O)C2=C(C=CS2)S1(=O)=O +Terazosin FALSE COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 +Terbinafine FALSE CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +Terbutaline FALSE CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 +Terconazole FALSE CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +Terfenadine FALSE CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 +Teriflunomide FALSE +Teriparatide FALSE +Terlipressin FALSE NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O +Tesamorelin FALSE +Testolactone FALSE [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H] +Testosterone FALSE [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Testosterone Propionate FALSE [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +Tetrabenazine TRUE COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 +Tetracycline FALSE [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O +Tetrahydrobiopterin FALSE CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2 +Tetrahydrofolic acid FALSE NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1 +Thalidomide FALSE O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12 +Theobromine FALSE CN1C=NC2=C1C(=O)NC(=O)N2C +Theophylline FALSE CN1C2=C(NC=N2)C(=O)N(C)C1=O +Thiabendazole FALSE N1C2=CC=CC=C2N=C1C1=CSC=N1 +Thiamine FALSE CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N +Thiamylal FALSE CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O +Thiethylperazine FALSE CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 +Thioguanine FALSE NC1=NC(=S)C2=C(N1)N=CN2 +Thiopental FALSE CCCC(C)C1(CC)C(=O)NC(=S)NC1=O +Thioproperazine FALSE CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 +Thioridazine TRUE CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1 +Thiotepa FALSE S=P(N1CC1)(N1CC1)N1CC1 +Thiothixene TRUE CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1 +Thymalfasin FALSE +Thyroglobulin FALSE +Thyrotropin Alfa FALSE +Tiagabine TRUE CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1 +Tiaprofenic acid FALSE CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1 +Ticagrelor FALSE CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1 +Ticarcillin FALSE [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O +Ticlopidine FALSE ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2 +Tigecycline FALSE [H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C +Tiludronate FALSE OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O +Timolol FALSE CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1 +Tinidazole FALSE CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O +Tinzaparin FALSE +Tioconazole FALSE ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1 +Tiotropium FALSE C[N+]1(C)[C@H]2CC(C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1 +Tipranavir FALSE CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)=C(O)O1 +Tirofiban FALSE CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O +Tizanidine TRUE ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 +Tobramycin FALSE NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O +Tocainide FALSE CC(N)C(=O)NC1=C(C)C=CC=C1C +Tocilizumab FALSE +Tofisopam FALSE CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1 +Tolazamide FALSE CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 +Tolazoline FALSE C(C1=NCCN1)C1=CC=CC=C1 +Tolbutamide FALSE CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1 +Tolcapone TRUE CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O +Tolmetin TRUE CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 +Tolnaftate FALSE CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 +Tolterodine TRUE CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +Tolvaptan FALSE CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2 +Topiramate TRUE [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 +Topotecan FALSE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O +Torasemide FALSE CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1 +Toremifene FALSE CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 +Tositumomab FALSE +Trabectedin FALSE [H][C@@]12CC3=C(C(O)=C(OC)C(C)=C3)[C@@]([H])(N1C)[C@@]1([H])N([C@H]2O)[C@@]2([H])COC(=O)[C@]3(CS[C@]1([H])C1=C(OC(C)=O)C(C)=C4OCOC4=C21)NCCC1=CC(O)=C(OC)C=C31 +Tramadol TRUE COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C +Trametinib FALSE CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1 +Trandolapril FALSE [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O +Tranexamic Acid FALSE NC[C@H]1CC[C@@H](CC1)C(O)=O +Tranylcypromine TRUE N[C@@H]1CC1C1=CC=CC=C1 +Trastuzumab FALSE +Travoprost FALSE CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F +Trazodone TRUE ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 +Treprostinil FALSE [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1 +Tretinoin FALSE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O +Triamcinolone FALSE [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +Triamterene FALSE NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1 +Triazolam TRUE CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 +Trichlormethiazide FALSE NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl +Tridihexethyl FALSE CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1 +Trifluoperazine TRUE CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 +Triflupromazine FALSE CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F +Trifluridine FALSE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F +Triflusal FALSE +Trihexyphenidyl TRUE OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1 +Trilostane FALSE [H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O +Trimeprazine FALSE CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12 +Trimethadione FALSE CN1C(=O)OC(C)(C)C1=O +Trimethaphan FALSE O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1 +Trimethobenzamide TRUE COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 +Trimethoprim FALSE COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC +Trimetrexate FALSE COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC +Trimipramine TRUE CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 +Trioxsalen FALSE CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 +Tripelennamine FALSE CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 +Triprolidine FALSE CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1 +Trisalicylate-choline FALSE [Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O +Troleandomycin FALSE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O +Tropicamide FALSE CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1 +Trospium TRUE OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 +Trovafloxacin FALSE [H][C@@]12CN(C[C@]1([H])C2N)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O +Tubocurarine FALSE [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3 +Tyloxapol FALSE +Tymazoline FALSE CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1 +Udenafil FALSE CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C +Uracil mustard FALSE ClCCN(CCCl)C1=CNC(=O)NC1=O +Urofollitropin FALSE +Urokinase FALSE +Ursodeoxycholic acid FALSE [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +Valaciclovir FALSE CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O +Valganciclovir FALSE CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O +Valproic Acid TRUE CCCC(CCC)C(O)=O +Valrubicin FALSE CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OC)=CC=C3 +Valsartan FALSE CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O +Vancomycin FALSE CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 +Vandetanib FALSE COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1 +Vapreotide FALSE CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1 +Vardenafil FALSE CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 +Varenicline TRUE [H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21 +Vasopressin FALSE +Vecuronium FALSE [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1 +Velaglucerase alfa FALSE +Vemurafenib FALSE CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1 +Venlafaxine TRUE COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 +Verapamil FALSE COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 +Verteporfin FALSE COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C +Vidarabine FALSE NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +Vigabatrin TRUE NC(CCC(O)=O)C=C +Vilazodone TRUE NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1 +Vildagliptin FALSE OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N +Vinblastine FALSE [H][C@@]12N(C)C3=C(C=C(C(OC)=C3)[C@]3(C[C@@H]4CN(C[C@](O)(CC)C4)CCC4=C3NC3=CC=CC=C43)C(=O)OC)[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H] +Vincristine FALSE [H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC +Vindesine FALSE [H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC +Vinorelbine FALSE [H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC +Vismodegib FALSE CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1 +Vitamin A FALSE CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C +Vitamin C FALSE [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO +Vitamin E FALSE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C +Voacamine FALSE [H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(=C(OC)C=C14)[C@@]1([H])C[C@]4([H])C(C(=O)OC)[C@@]([H])(CC5=C1NC1=CC=CC=C51)N(C)C\C4=C\C)[C@@]3(C2)C(=O)OC +Voglibose FALSE OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +Voriconazole FALSE C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +Vorinostat FALSE ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1 +Warfarin FALSE CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2 +Xanthophyll FALSE C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C +Ximelagatran FALSE CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1 +Xylometazoline FALSE CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C +Yohimbine FALSE [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 +Zafirlukast FALSE COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +Zalcitabine FALSE NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1 +Zaleplon TRUE CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N +Zanamivir FALSE [H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO +Zidovudine FALSE CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O +Zileuton FALSE CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1 +Zinc FALSE [Zn] +Ziprasidone TRUE ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 +Zoledronate FALSE OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O +Zolmitriptan TRUE CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 +Zolpidem TRUE CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 +Zonisamide TRUE NS(=O)(=O)CC1=NOC2=CC=CC=C12 +Zopiclone FALSE CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1 +Zuclopenthixol FALSE OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 diff --git a/getEnergy.py b/getEnergy.py new file mode 100644 index 0000000..5c7008b --- /dev/null +++ b/getEnergy.py @@ -0,0 +1,32 @@ +import os, glob, re, sys +import numpy as np + +####################################################################### +# # +# This script extracts the energies for the three components required # +# in the binding energy calculations, which are (protein + ligand), # +# protein, and ligand energies. It calculates the binding energies # +# for all the drug molecules and prints them in kcal/mol. # +# # +####################################################################### + + +os.chdir('moleculeLists') +molList = open('fileList.txt', 'r').readlines() +molList = [mol.strip() for mol in molList] +os.chdir('../') + +e1 = np.loadtxt('energy_protein/energies.txt') + +os.chdir('rDock_inputs') +for mol in molList: + os.chdir(mol) + try: + eCombined = np.loadtxt('energies.txt') + print("%s, %3f, %3f, %3f, %3f, %3f" % (mol, eCombined[0], eCombined[1], e1, (eCombined[0] - eCombined[1] - e1), (eCombined[0] - eCombined[1] - e1)*627.503)) + os.chdir('../') + except: + os.chdir('../') + continue + print(mol, 'skipped due to some error') +os.chdir('../') diff --git a/getScores.tcsh b/getScores.tcsh new file mode 100755 index 0000000..88cff7e --- /dev/null +++ b/getScores.tcsh @@ -0,0 +1,23 @@ +#!/bin/tcsh + +################################################################# +# # +# This script extracts the docking scores for all the drugs and # +# sorts them. # +# # +################################################################# + +rm -f allScores.txt + +cd rDock_inputs/ + foreach mol(`cat ../moleculeLists/fileList.txt | xargs`) + cd $mol + set score = `grep -iwA1 "" "$mol"_docking_out_sorted.sd | tail -1` + echo "$mol $score" >> ../../allScores.txt + cd .. + end +cd .. + +sort -k2g allScores.txt > sorted_allScores.txt + + diff --git a/getSmilesFromFile.py b/getSmilesFromFile.py new file mode 100644 index 0000000..3d45361 --- /dev/null +++ b/getSmilesFromFile.py @@ -0,0 +1,29 @@ +#This script extracts the smiles from the file named as drugs.txt +import os +def getSmilesFromFile(fileName): + INF = open(fileName,'r').readlines() + tmp1 = [i.strip().split() for i in INF][1:] + molNames, smiles = [], [] + for i in tmp1: + if (i[-1] == 'TRUE') or (i[-1] == 'FALSE'): + continue + else: + if len(i) > 3: + molNames.append('_'.join([j.replace('/','-') for j in i[:-2]])) + smiles.append(i[-1]) + elif len(i) == 3: + molNames.append(i[0]) + smiles.append(i[2]) + else: + print('something wrong with ', i, '.') + + #Writing the names of molecules in a file inside a separate directory + #for future calculations + if not os.path.exists('moleculeLists'): + os.mkdir('moleculeLists') + os.chdir('moleculeLists') + with open("fileList.txt", 'w') as file: + file.write('\n'.join(molNames)) + + return [molNames, smiles] + diff --git a/main.py b/main.py new file mode 100644 index 0000000..0f02df6 --- /dev/null +++ b/main.py @@ -0,0 +1,43 @@ +import getSmilesFromFile +from rdkit import Chem +from rdkit.Chem import AllChem +import os +import xyzFromSmiles + +############################################################ +# # +# This program generates the xyz coordinates for the drugs # +# molecules and the rdock inputs # +# # +############################################################ + +#Extracting the names and the smiles for all the drug molecules +molNames, smiles = getSmilesFromFile.getSmilesFromFile('drugs.txt') + +#Creating a separate directory for the docking calculations +if not os.path.exists('rDock_inputs'): + os.mkdir('rDock_inputs') +os.chdir('rDock_inputs') + +#Loading a prm file template to be edited later for each molecule +f = open('prm-template.prm', 'r').read() + +for i in range(len(molNames)): + #Creating a separate directory for each drug's calculation + if not os.path.exists(molNames[i]): + os.mkdir(molNames[i]) + os.chdir(molNames[i]) + + #Generating the xyz coordinates from smiles for the drug molecule + #and writing to a file in the sdf format + xyzFromSmiles.xyzFromSmiles(smiles[i], molNames[i]) + + #Generate prm file with the use of the template loaded earlier + f1 = f.replace('YYYYY', molNames[i]) + file1 = open(molNames[i] + '_rdock.prm', "w") + file1.write(f1) + file1.close() + + os.chdir('../') +os.chdir('../') + diff --git a/make.bash b/make.bash new file mode 100755 index 0000000..bc00e48 --- /dev/null +++ b/make.bash @@ -0,0 +1,76 @@ +#!/bin/bash + +#Activating a conda environment that contains rdock +conda activate docking-rdock + +####################################################################### +# # +# The python program main.py below does the preprocessing on the data # +# provided inside the file drugs.txt. It extracts smiles format and # +# generats the xyz coordinates for each molecule. It also creates the # +# prm files for each them and stores them in separate directories for # +# the docking calculations. # +# # +####################################################################### +python main.py + +source deactivate + +#Generating a mol2 file for the receptor from the user-provided pdb +babel -ipdb 3sxr_dasatinib_removed.pdb -omol2 receptorFile.mol2 + +######################################################################## +# # +# A serial implementation is written below and hence it should only be # +# used for small number of input drugs molecules. I ended up splitting # +# the calculations into multiple parts. # +# # +######################################################################## + +cd rDock_inputs + for mol in $( ls -d1 * ); do + cd $mol + echo "$mol" + rm *log *docking*sd *.as *.mol2 + sed "s/YYYYY/$mol/g" ../../prm-template.prm > "$mol"_rdock.prm + cp ../../receptorFile.mol2 "$mol"_rdock.mol2 + rbcavity -r "$mol"_rdock.prm -W > "$mol"_cavity.log + rbdock -r "$mol"_rdock.prm -p dock.prm -n 10 -i "$mol".sd -o "$mol"_docking_out > "$mol"_docking_out.log + sdsort -n -f'SCORE' "$mol"_docking_out.sd > "$mol"_docking_out_sorted.sd + cd .. + done +cd .. + +#Extracting the docking scores for all the drug molecules +./getScores.tcsh + +############################################################### +# # +# Calculating the binding energy for protein ligand complexes # +# # +############################################################### + +#Splitting the drugs into sets of 5 to parallelize the energy calculation process +mkdir -p moleculeLists +cd moleculeLists + mkdir -p fiveSplits + cd fiveSplits + split -n l/5 --suffix-length=3 --additional-suffix=.txt --numeric-suffixes ../fileList.txt file + cd .. +cd .. + +#Call to the energy calculations for the ligand+protein and the ligand +./call_combine.tcsh + +#Calling a job submission script for the energy calculations for the protein. +#It requires the user to create a directory named energy_protein with the +#script protein.py and a slurm script run.slurm to be present in that directory. +#This step can obviously be done cleanly but this is how I did it. +cd energy_protein + sbatch run.slurm +cd .. + +#Call to energy grepping python script +python getEnergy.py > all_energies.txt +sort -k6rg all_energies.txt | column -t > sorted_energies.txt +