diff --git a/.github/workflows/python-package-conda.yml b/.github/workflows/python-package-conda.yml index e7793bd2..2f21ff8e 100644 --- a/.github/workflows/python-package-conda.yml +++ b/.github/workflows/python-package-conda.yml @@ -11,31 +11,20 @@ jobs: run: shell: bash -l {0} steps: - - uses: actions/checkout@v2 - - name: Set up Python 3.7 - uses: conda-incubator/setup-miniconda@v2 + - uses: actions/checkout@v3 + - name: Set up Python 3.9 + uses: actions/setup-python@v4 with: - activate-environment: anaconda-client-env - environment-file: environment.yml - python-version: 3.7 - - name: Add conda to system path - run: | - # $CONDA is an environment variable pointing to the root of the miniconda directory - echo $CONDA/bin >> $GITHUB_PATH - - name: Activate conda environment - run: | - conda activate anaconda-client-env - conda info - conda list + python-version: 3.9 - name: Lint with flake8 run: | - conda install flake8 + pip install flake8 # stop the build if there are Python syntax errors or undefined names flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics - name: Test with pytest run: | - conda install pytest + pip install pytest pip install -e . pytest --ignore pensa/diffnets/tests/test_api.py --ignore pensa/diffnets/tests/test_cli.py --ignore pensa/diffnets/tests/test_diffnets.py diff --git a/.gitignore b/.gitignore index 27e34244..d8ff92c8 100644 --- a/.gitignore +++ b/.gitignore @@ -1,4 +1,5 @@ -# Files generated by examples +# Files generated by tests/examples +sc-torsions/ tutorial/traj/ tutorial/results/ tutorial/plots/ @@ -22,6 +23,7 @@ tests/test_data/MOR-*/.*.npz *.ipynb .DS_Store *.npy +*.npz # Files from workload manager slurm*.out diff --git a/README.md b/README.md index 6276d083..be6ed535 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# PENSA - Protein Ensemble Analysis +# PENSA - Python Ensemble Analysis [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4362136.svg)](https://doi.org/10.5281/zenodo.4362136) ![Package](https://github.com/drorlab/pensa/workflows/package/badge.svg) @@ -7,24 +7,22 @@ Status](https://readthedocs.org/projects/pensa/badge/?version=latest)](http://pe [![GitHub license](https://img.shields.io/github/license/Naereen/StrapDown.js.svg)](https://github.com/drorlab/pensa/blob/master/LICENSE) [![Powered by MDAnalysis](https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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)](https://www.mdanalysis.org) -A collection of Python methods for exploratory analysis and comparison of protein structural ensembles, e.g., from molecular dynamics simulations. +A collection of Python methods for exploratory analysis and comparison of biomolecular conformational ensembles, e.g., from molecular dynamics simulations. All functionality is available as a Python package. -To get started, see the [__documentation__](https://pensa.readthedocs.io/en/latest/) which includes a tutorial for the PENSA library. +To get started, see the [__documentation__](https://pensa.readthedocs.io/en/latest/) which includes a tutorial for the PENSA library, or read our [__preprint__](https://arxiv.org/abs/2212.02714). If you would like to contribute, check out our [__contribution guidelines__](https://github.com/drorlab/pensa/blob/master/CONTRIBUTING.md) and our [__to-do list__](https://github.com/drorlab/pensa/blob/master/TODO.md). ## Functionality With PENSA, you can (currently): -- __compare structural ensembles__ of proteins via the relative entropy of their features, statistical tests, or state-specific information and visualize deviations on a reference structure. +- __compare structural ensembles__ of biomolecules (proteins, DNA or RNA) via the relative entropy of their features or statistical tests and visualize deviations on a reference structure. - project several ensembles on a __joint reduced representation__ using principal component analysis (PCA) or time-lagged independent component analysis (tICA) and sort the structures along the obtained components. - __cluster structures across ensembles__ via k-means or regular-space clustering and write out the resulting clusters as trajectories. - trace allosteric information flow through a protein using __state-specific information__ analysis methods. -Proteins are featurized via [PyEMMA](http://emma-project.org/latest/) using backbone torsions, sidechain torsions, or backbone C-alpha distances, making PENSA compatible to all functionality available in PyEMMA. In addition, we provide density-based methods to featurize water and ion pockets. - -Trajectories are processed and written using [MDAnalysis](https://www.mdanalysis.org/). Plots are generated using [Matplotlib](https://matplotlib.org/). +Biomolecules can be featurized using backbone torsions, sidechain torsions, or arbitrary distances (e.g., between all backbone C-alpha atoms) and we provide density-based methods to featurize water and ion pockets. PENSA also includes trajectory processing tools based on [MDAnalysis](https://www.mdanalysis.org/) and plotting functions using [Matplotlib](https://matplotlib.org/). ## Documentation PENSA's documentation pages are [here](https://pensa.readthedocs.io/en/latest/), where you find installation instructions, API documentation, and a tutorial. @@ -35,7 +33,7 @@ For the most common applications, example [Python scripts](https://github.com/dr #### Demo on Google Colab We demonstrate how to use the PENSA library in an interactive and animated example on Google Colab, where we use freely available simulations of a mu-Opioid Receptor from GPCRmd. -[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1difJjlcwpN-0hSmGCGrPq9Cxq5wJ7ZDa) +[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1msHB6uGeu2tBw_MnAFFTxcxeW4RnR0is) ## Citation @@ -46,6 +44,13 @@ Martin Vögele, Neil Thomson, Sang Truong, Jasper McAvity. (2021). PENSA. Zenodo ``` To get the citation and DOI for a particular version, see [Zenodo](https://zenodo.org/record/4362136). +Please also consider citing our our [preprint](https://arxiv.org/abs/2212.02714): +``` +Systematic Analysis of Biomolecular Conformational Ensembles with PENSA +M. Vögele, N. J. Thomson, S. T. Truong, J. McAvity, U. Zachariae, R. O. Dror +arXiv:2212.02714 [q-bio.BM] 2022 +``` + ## Acknowledgments @@ -53,8 +58,8 @@ To get the citation and DOI for a particular version, see [Zenodo](https://zenod Martin Vögele, Neil Thomson, Sang Truong, Jasper McAvity #### Beta-Testers -Alex Powers, Lukas Stelzl, Nicole Ong, Eleanore Ocana, Callum Ives +Alexander Powers, Lukas Stelzl, Nicole Ong, Eleanore Ocana, Emma Andrick, Callum Ives, and Bu Tran #### Funding & Support -This project was started by Martin Vögele at Stanford University, supported by an EMBO long-term fellowship (ALTF 235-2019), as part of the INCITE computing project 'Enabling the Design of Drugs that Achieve Good Effects Without Bad Ones' (BIP152). +This project was started by Martin Vögele at Stanford University, supported by an EMBO long-term fellowship (ALTF 235-2019), as part of the INCITE computing project 'Enabling the Design of Drugs that Achieve Good Effects Without Bad Ones' (BIP152). Neil Thomson was supported by a BBSRC EASTBIO PhD studentship and Jasper McAvity by the Stanford Computer Science department via the CURIS program. Stanford University, the Stanford Research Computing Facility, and the University of Dundee provided additional computational resources and support that contributed to these research results. diff --git a/TODO.md b/TODO.md index 612873b8..7dc90998 100644 --- a/TODO.md +++ b/TODO.md @@ -1,19 +1,9 @@ ### In Progress - - [ ] Tests - [x] Workflow test with example data - [ ] Trivial examples for each function - [ ] Unit tests for SSI - [ ] Unit tests for density features -- [ ] Integrate [DiffNets](https://doi.org/10.1101/2020.07.01.182725). - - [x] Lay out module structure in separate branch. - - [x] Copy core network from DiffNets repo. - - [ ] Try to use existing featurization. - - [ ] Include existing DiffNets featurization and compare. -- [ ] exploratory analysis via correlation coefficients of the features - - [x] First tests --> not very promising. - - [ ] Try [different metric](https://docs.scipy.org/doc/scipy/reference/generated/scipy.spatial.distance.correlation.html) - - [ ] Find useful application or leave it out. - [ ] Unified tutorial in documentation. Make one page for each subpackage - [x] preprocessing - [x] coordinates @@ -28,15 +18,12 @@ - [x] SSI ### Plans -- [ ] Try using MDAnalysis instead of biotite for water featurization -- [ ] Integrate more options for features from PyEMMA (think carefully about how to make it more flexible) - [ ] More example tcl scripts for VMD -- [ ] Facilitate calculation of JSD etc. on principal components -- [ ] Facilitate calculation of SSI on results of joint clustering. -- [ ] Weighted PCA/tICA? (to account for varying simulation lengths or uncertainty) - [ ] Feature comparison of more than two ensembles - [ ] with respect to the joint ensemble (all metrics) - [ ] with respect to a reference ensemble (will not always work for KLD) +- [ ] Use MDAnalysis instead of biotite for water featurization +- [ ] Weighted PCA/tICA? (to account for varying simulation lengths or uncertainty) - [ ] Implement T-distributed Stochastic Neighbor Embedding (t-SNE) - [ ] Read up on [t-SNE for molecular trajectories](https://www.frontiersin.org/articles/10.3389/fmolb.2020.00132/full) - [ ] See if we can import or adapt [existing code](https://github.com/spiwokv/tltsne). @@ -49,17 +36,13 @@ - [ ] First tests - [ ] write module - [ ] write unit tests -- [ ] Put shared functionality of PCA and TICA into shared functions. - [ ] Make file format (png/pdf?) for matplotlib optional. - [ ] Implement [Linear Discriminant Analysis](https://en.wikipedia.org/wiki/Linear_discriminant_analysis). - [ ] Implement [Non-Negative Matrix Factorization](https://onlinelibrary.wiley.com/doi/10.1002/env.3170050203). -- [ ] Implement nucleic acid torsions and pseudo-torsions, as reviewed [Keating et al.](https://www.cambridge.org/core/journals/quarterly-reviews-of-biophysics/article/new-way-to-see-rna/2A2D428A5FAB150D2488A5A1D87007BD) and as used in [x3DNA](https://x3dna.org/highlights/pseudo-torsions-to-simplify-the-representation-of-dna-rna-backbone-conformation) or [Barnaba](https://rnajournal.cshlp.org/content/25/2/219) ([Barnaba code on GitHub](https://github.com/srnas/barnaba)) ### Ideas - [ ] Logo -- [ ] Hydrogen bonds as features - [ ] Contacts as features - - [ ] can PyEMMA do this? - [ ] Think about a [GetContacts](https://getcontacts.github.io/) reader - [ ] Position deviations as features (similar to components of RMSD) - [ ] Estimate thresholds for significance of feature differences @@ -68,10 +51,6 @@ - [ ] modify p-value of KS test using number of simulation runs per ensemble - [ ] Wasserstein distance to compare ensembles - [ ] Add option to whiten features -- [ ] Featurizers for other molecule types - - [ ] ligands - - [ ] lipids - - [ ] nucleic acids - [ ] Account for [Bonferroni correction](https://en.wikipedia.org/wiki/Bonferroni_correction) in comparison. - [ ] Implement conformational entropy calculations - [ ] Read papers, e.g, [1](https://www.pnas.org/content/111/43/15396), [2](https://www.mdpi.com/2079-3197/6/1/21/htm), [3](https://pubs.acs.org/doi/10.1021/acs.jcim.0c01375) @@ -105,11 +84,21 @@ - [x] Slack channel for all developers and testers, and to provide support for the user community. - [x] Implement clustering in principal component space - [x] Option to write and load features as CSV file. +- [x] Implement nucleic acid torsions and pseudo-torsions, as reviewed [Keating et al.](https://www.cambridge.org/core/journals/quarterly-reviews-of-biophysics/article/new-way-to-see-rna/2A2D428A5FAB150D2488A5A1D87007BD) and as used in [x3DNA](https://x3dna.org/highlights/pseudo-torsions-to-simplify-the-representation-of-dna-rna-backbone-conformation) or [Barnaba](https://rnajournal.cshlp.org/content/25/2/219) ([Barnaba code on GitHub](https://github.com/srnas/barnaba)) +- [x] Hydrogen bods as features +- [x] Use MDAnalysis instead of PyEMMA to read features (to avoid mmshare dependency). +- [x] Use scikit-learn or [Deeptime](https://deeptime-ml.github.io/latest/index.html) instead of PyEMMA for clustering. +- [x] Use scikit-learn or [Deeptime](https://deeptime-ml.github.io/latest/index.html) instead of PyEMMA for dimensionality reduction. +- [x] exploratory analysis via correlation coefficients of the features ### Abandoned - - [ ] Frame classification via CNN on features - [x] Prototype to classify simulation frames --> Diffnets probably more powerful. - [ ] Interpret weights as relevance of features - [ ] Write module - [ ] Write unit tests +- [ ] Integrate [DiffNets](https://doi.org/10.1101/2020.07.01.182725). + - [x] Lay out module structure in separate branch. + - [x] Copy core network from DiffNets repo. + - [ ] Try to use existing featurization. + - [ ] Include existing DiffNets featurization and compare. diff --git a/docs/conf.py b/docs/conf.py index e4394065..c3ee14da 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -21,7 +21,7 @@ # -- Project information ----------------------------------------------------- project = 'PENSA' -copyright = '2020-2021, Martin Vögele, Neil Thomson, Sang Truong' +copyright = '2020-2023, Martin Vögele, Neil Thomson, Sang Truong' author = 'Martin Vögele, Neil Thomson, Sang Truong' @@ -64,12 +64,10 @@ autodoc_mock_imports = [ 'numpy', 'scipy', + 'pandas', 'matplotlib', - 'mdtraj', - 'pyemma', - 'mdshare', + 'deeptime', 'MDAnalysis', - 'cython', 'biotite' ] diff --git a/docs/contribute.rst b/docs/contribute.rst index 675fe2c1..6ee4bc17 100644 --- a/docs/contribute.rst +++ b/docs/contribute.rst @@ -7,12 +7,12 @@ We are always happy to help and to hear about your work and your success stories Report a bug or request a feature *********************************** -PENSA is open-source and available on `Github `_. Please submit issues or requests using the `issue tracker `_. +PENSA is open-source and available on `GitHub `_. Please submit issues or requests using the `issue tracker `_. Add new functionality *********************************** -We welcome any kind of contributions to improve or expand the PENSA code. In particular, we are interested in readers for new feature types and new ways to analyze and compare structural ensembles. PENSA is maintained on `Github `_ so you can fork it and create a pull request. For guidance, see our `contribution guidelines `_. Please make sure to properly test your contribution before the request. For large or complicated contributions, please get in contact so we can coordinate them with you. +We welcome any kind of contributions to improve or expand the PENSA code. In particular, we are interested in readers for new feature types and new ways to analyze and compare structural ensembles. PENSA is maintained on `GitHub `_ so you can fork it and create a pull request. For guidance, see our `contribution guidelines `_. Please make sure to properly test your contribution before the request. For large or complicated contributions, please get in contact so we can coordinate them with you. We explain two of the most common cases below: diff --git a/environment.yml b/environment.yml index 81f50af7..caaeded4 100644 --- a/environment.yml +++ b/environment.yml @@ -3,8 +3,11 @@ channels: - conda-forge - defaults dependencies: - - python==3.7 - - mdtraj==1.9.3 - - mdshare - - pyemma + - python==3.9 + - scipy>=1.2 + - numpy + - pandas + - matplotlib - MDAnalysis + - deeptime + - biotite diff --git a/pensa/__init__.py b/pensa/__init__.py index 8b58c6db..db8aa5b7 100644 --- a/pensa/__init__.py +++ b/pensa/__init__.py @@ -2,6 +2,6 @@ from .features import * from .statesinfo import * from .clusters import * -from .comparison import * +from .comparison import * from .dimensionality import * diff --git a/pensa/clusters/clustering.py b/pensa/clusters/clustering.py index 4a4d9e2c..f7bdebe8 100644 --- a/pensa/clusters/clustering.py +++ b/pensa/clusters/clustering.py @@ -1,47 +1,41 @@ import numpy as np -import scipy as sp -import scipy.stats -import mdshare -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda +import deeptime import matplotlib.pyplot as plt - # --- METHODS FOR CLUSTERING --- - - -def obtain_clusters(data, algorithm='kmeans', + + +def obtain_clusters(data, algorithm='kmeans', num_clusters=2, min_dist=12, max_iter=100, plot=True, saveas=None): """ Clusters the provided data. - + Parameters ---------- data : float array) - Trajectory data. Format: [frames,frame_data] - algorithm : string) - The algorithm to use for the clustering. - Options: kmeans, rspace. + Trajectory data. Format: [frames, frame_data] + algorithm : string) + The algorithm to use for the clustering. + Options: kmeans, rspace. Default: kmeans num_clusters : int, optional - Number of clusters for k-means clustering. + Number of clusters for k-means clustering. Default: 2. min_dist : float, optional - Minimum distance for regspace clustering. + Minimum distance for regspace clustering. Default: 12. max_iter : int, optional - Maximum number of iterations. + Maximum number of iterations. Default: 100. plot : bool, optional - Create a plot. + Create a plot. Default: True saveas : str, optional Name of the file in which to save the plot. (only needed if "plot" is True) - + Returns ------- cidx : int array @@ -50,55 +44,47 @@ def obtain_clusters(data, algorithm='kmeans', With-in-sum-of-squares (WSS). centroids :float array Centroids for all the clusters. - + """ - - # Perform PyEMMA clustering - assert algorithm in ['kmeans','rspace'] + + # Perform deeptime clustering + assert algorithm in ['kmeans', 'rspace'] if algorithm == 'kmeans': - clusters = pyemma.coordinates.cluster_kmeans(data,num_clusters,max_iter=max_iter) + clusters = deeptime.clustering.KMeans( + n_clusters=num_clusters, max_iter=max_iter).fit(data) + clusters = clusters.fetch_model() + elif algorithm == 'rspace': - clusters = pyemma.coordinates.cluster_regspace(data,min_dist) - - # Extract cluster indices - cidx = clusters.get_output()[0][:,0] - - # Calculate centroids and total within-cluster sum of square - centroids = [] - total_wss = 0 - for i in np.unique(cidx): - # get the data for this cluster - cluster_data = data[np.where(cidx==i)] - # calcualte the centroid - cluster_centroid = np.mean(cluster_data,0) - centroids.append(cluster_centroid) - # calculate the within-cluster sum of square - cluster_wss = np.sum( (cluster_data - cluster_centroid)**2 ) - total_wss += cluster_wss - + clusters = deeptime.clustering.RegularSpace(dmin=min_dist).fit(data) + clusters = clusters.fetch_model() + + cidx = clusters.transform(data) + centroids = clusters.cluster_centers + total_wss = clusters.inertia + # Count and plot if plot: - fig,ax = plt.subplots(1,1,figsize=[4,3],dpi=300) - c, nc = np.unique(cidx,return_counts=True) - ax.bar(c,nc) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) + c, nc = np.unique(cidx, return_counts=True) + ax.bar(c, nc) if saveas is not None: - fig.savefig(saveas,dpi=300) - + fig.savefig(saveas, dpi=300) + return cidx, total_wss, centroids -def obtain_combined_clusters(data_a, data_b, label_a = 'Sim A', label_b = 'Sim B', start_frame = 0, +def obtain_combined_clusters(data_a, data_b, label_a='Sim A', label_b='Sim B', start_frame=0, algorithm='kmeans', num_clusters=2, min_dist=12, max_iter=100, plot=True, saveas=None): """ Clusters a combination of two data sets. - + Parameters ---------- data_a : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] data_b : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] label_a : str, optional Label for the plot. Default: Sim A. @@ -109,25 +95,25 @@ def obtain_combined_clusters(data_a, data_b, label_a = 'Sim A', label_b = 'Sim B Frame from which the clustering data starts. Default: 0. algorithm : string - The algorithm to use for the clustering. - Options: kmeans, rspace. + The algorithm to use for the clustering. + Options: kmeans, rspace. Default: kmeans num_clusters : int, optional - Number of clusters for k-means clustering. + Number of clusters for k-means clustering. Default: 2. min_dist : float, optional - Minimum distance for regspace clustering. + Minimum distance for regspace clustering. Default: 12. max_iter : int, optional - Maximum number of iterations. + Maximum number of iterations. Default: 100. plot : bool, optional - Create a plot. + Create a plot. Default: True saveas : str, optional Name of the file in which to save the plot. (only needed if "plot" is True) - + Returns ------- cidx : int array @@ -140,88 +126,80 @@ def obtain_combined_clusters(data_a, data_b, label_a = 'Sim A', label_b = 'Sim B With-in-sum-of-squares (WSS). centroids : float array Centroids for all the clusters. - + """ - + # Combine the data - data = np.concatenate([data_a,data_b],0) + data = np.concatenate([data_a, data_b], 0) # Remember which simulation the data came frome cond = np.concatenate([np.zeros(len(data_a)), np.ones(len(data_b))]) # Remember the index in the respective simulation (taking into account cutoff) - oidx = np.concatenate([np.arange(len(data_a))+start_frame, np.arange(len(data_b))+start_frame]) + oidx = np.concatenate( + [np.arange(len(data_a))+start_frame, np.arange(len(data_b))+start_frame]) # Perform PyEMMA clustering - assert algorithm in ['kmeans','rspace'] + assert algorithm in ['kmeans', 'rspace'] if algorithm == 'kmeans': - clusters = pyemma.coordinates.cluster_kmeans(data,k=num_clusters,max_iter=100) + clusters = deeptime.clustering.KMeans( + n_clusters=num_clusters, max_iter=100).fit(data) + clusters = clusters.fetch_model() elif algorithm == 'rspace': - clusters = pyemma.coordinates.cluster_regspace(data,min_dist) - - # Extract cluster indices - cidx = clusters.get_output()[0][:,0] - - # Calculate centroids and total within-cluster sum of square - centroids = [] - total_wss = 0 - for i in np.unique(cidx): - # get the data for this cluster - cluster_data = data[np.where(cidx==i)] - # calcualte the centroid - cluster_centroid = np.mean(cluster_data,0) - centroids.append(cluster_centroid) - # calculate the within-cluster sum of square - cluster_wss = np.sum( (cluster_data - cluster_centroid)**2 ) - total_wss += cluster_wss - + clusters = deeptime.clustering.RegularSpace(dmin=min_dist).fit(data) + clusters = clusters.fetch_model() + + cidx = clusters.transform(data) + centroids = clusters.cluster_centers + total_wss = clusters.inertia + # Count and plot if plot: - fig,ax = plt.subplots(1,1,figsize=[4,3],sharex=True,dpi=300) - c, nc = np.unique(cidx,return_counts=True) - ca, nca = np.unique(cidx[cond==0],return_counts=True) - cb, ncb = np.unique(cidx[cond==1],return_counts=True) - ax.bar(ca-0.15,nca,0.3,label=label_a) - ax.bar(cb+0.15,ncb,0.3,label=label_b) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], sharex=True, dpi=300) + c, nc = np.unique(cidx, return_counts=True) + ca, nca = np.unique(cidx[cond == 0], return_counts=True) + cb, ncb = np.unique(cidx[cond == 1], return_counts=True) + ax.bar(ca-0.15, nca, 0.3, label=label_a) + ax.bar(cb+0.15, ncb, 0.3, label=label_b) ax.legend() ax.set_xticks(c) ax.set_xlabel('clusters') ax.set_ylabel('population') fig.tight_layout() if saveas is not None: - fig.savefig(saveas,dpi=300) - + fig.savefig(saveas, dpi=300) + return cidx, cond, oidx, total_wss, centroids - - -def obtain_mult_combined_clusters(data, start_frame = 0, algorithm='kmeans', + + +def obtain_mult_combined_clusters(data, start_frame=0, algorithm='kmeans', num_clusters=2, min_dist=12, max_iter=100, plot=True, saveas=None, labels=None, colors=None): """ Clusters a combination of multiple data sets. - + Parameters ---------- data : list of float arrays - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] start_frame : int Frame from which the clustering data starts. Default: 0. algorithm : string - The algorithm to use for the clustering. - Options: kmeans, rspace. + The algorithm to use for the clustering. + Options: kmeans, rspace. Default: kmeans num_clusters : int, optional - Number of clusters for k-means clustering. + Number of clusters for k-means clustering. Default: 2. min_dist : float, optional - Minimum distance for regspace clustering. + Minimum distance for regspace clustering. Default: 12. max_iter : int, optional - Maximum number of iterations. + Maximum number of iterations. Default: 100. plot : bool, optional - Create a plot. + Create a plot. Default: True saveas : str, optional Name of the file in which to save the plot. @@ -232,7 +210,7 @@ def obtain_mult_combined_clusters(data, start_frame = 0, algorithm='kmeans', colors : list of str, optional Colors for the plot. Default: None. - + Returns ------- cidx : int array @@ -245,7 +223,7 @@ def obtain_mult_combined_clusters(data, start_frame = 0, algorithm='kmeans', With-in-sum-of-squares (WSS). centroids : float array Centroids for all the clusters. - + """ if labels is not None: assert len(labels) == len(data) @@ -254,47 +232,40 @@ def obtain_mult_combined_clusters(data, start_frame = 0, algorithm='kmeans', if colors is not None: assert len(colors) == len(data) else: - colors = ['C%i'%num for num in range(len(data))] - + colors = ['C%i' % num for num in range(len(data))] + num_frames = [len(d) for d in data] num_traj = len(data) # Combine the input data - data = np.concatenate(data,0) + data = np.concatenate(data, 0) # Remember which simulation the data came frome - cond = np.concatenate([i*np.ones(num_frames[i],dtype=int) for i in range(num_traj)]) + cond = np.concatenate([i*np.ones(num_frames[i], dtype=int) + for i in range(num_traj)]) # Remember the index in the respective simulation (taking into account cutoff) - oidx = np.concatenate([np.arange(num_frames[i])+start_frame for i in range(num_traj)]) + oidx = np.concatenate( + [np.arange(num_frames[i])+start_frame for i in range(num_traj)]) # Perform PyEMMA clustering - assert algorithm in ['kmeans','rspace'] + assert algorithm in ['kmeans', 'rspace'] if algorithm == 'kmeans': - clusters = pyemma.coordinates.cluster_kmeans(data,k=num_clusters,max_iter=100) + clusters = deeptime.clustering.KMeans( + n_clusters=num_clusters, max_iter=100).fit(data) + clusters = clusters.fetch_model() elif algorithm == 'rspace': - clusters = pyemma.coordinates.cluster_regspace(data,min_dist) - - # Extract cluster indices - cidx = clusters.get_output()[0][:,0] - - # Calculate centroids and total within-cluster sum of square - centroids = [] - total_wss = 0 - for i in np.unique(cidx): - # get the data for this cluster - cluster_data = data[np.where(cidx==i)] - # calcualte the centroid - cluster_centroid = np.mean(cluster_data,0) - centroids.append(cluster_centroid) - # calculate the within-cluster sum of square - cluster_wss = np.sum( (cluster_data - cluster_centroid)**2 ) - total_wss += cluster_wss - + clusters = deeptime.clustering.RegularSpace(dmin=min_dist).fit(data) + clusters = clusters.fetch_model() + + cidx = clusters.transform(data) + centroids = clusters.cluster_centers + total_wss = clusters.inertia + # Count and plot if plot: - fig,ax = plt.subplots(1,1,figsize=[4,3],sharex=True,dpi=300) - c, nc = np.unique(cidx,return_counts=True) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], sharex=True, dpi=300) + c, nc = np.unique(cidx, return_counts=True) for n in range(num_traj): - ca, nca = np.unique(cidx[cond==n],return_counts=True) - ax.bar(ca-0.2+n*0.4/num_traj,nca,0.4/num_traj, + ca, nca = np.unique(cidx[cond == n], return_counts=True) + ax.bar(ca-0.2+n*0.4/num_traj, nca, 0.4/num_traj, label=labels[n], color=colors[n]) ax.legend() ax.set_xticks(c) @@ -302,40 +273,39 @@ def obtain_mult_combined_clusters(data, start_frame = 0, algorithm='kmeans', ax.set_ylabel('population') fig.tight_layout() if saveas is not None: - fig.savefig(saveas,dpi=300) - + fig.savefig(saveas, dpi=300) + return cidx, cond, oidx, total_wss, centroids def find_closest_frames(data, points): """ Finds the frames in a timeseries that are closest to given points. - + The timeseries can be multidimensional and there can be an arbitrary number of points. Usually used to identify the frames closest to a cluster centroid, but can be used for any feature value. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] points : list of float arrays Points to which the closest frames shall be found. Dimension must be that of frame_data. - + Returns ------- frames : list of int Indices of the frames closest to each point. distances : list of float Distances to each point of the closest frame. - + """ frames, distances = [], [] for p in points: diff = data-p squd = np.square(diff) - dist = np.sqrt(np.sum(squd,axis=1)) + dist = np.sqrt(np.sum(squd, axis=1)) frames.append(np.argmin(dist)) distances.append(np.min(dist)) return frames, distances - diff --git a/pensa/clusters/trajectory.py b/pensa/clusters/trajectory.py index 040cdbb9..60dbe979 100644 --- a/pensa/clusters/trajectory.py +++ b/pensa/clusters/trajectory.py @@ -1,39 +1,31 @@ import numpy as np -import scipy as sp -import scipy.stats -import mdshare -import pyemma -from pyemma.util.contexts import settings import MDAnalysis as mda -import matplotlib.pyplot as plt - - def write_cluster_traj(cluster_idx, top_file, trj_file, out_name, start_frame=0): """ Writes a trajectory into a separate file for each cluster. - + Parameters ---------- cluster_idx : int array Cluster index for each frame. top_file : str - Reference topology for the second trajectory. + Reference topology for the second trajectory. trj_file : str Trajetory file from which the frames are picked. out_name : str Core part of the name of the output files. start_frame : int, optional Frame from which to start reading the trajectory. - + """ - + # Load and select the protein u = mda.Universe(top_file, trj_file) protein = u.select_atoms('all') - print('Number of frames in trajectory:',len(u.trajectory)) - print('Number of cluster indices:',len(cluster_idx)) + print('Number of frames in trajectory:', len(u.trajectory)) + print('Number of cluster indices:', len(cluster_idx)) return_protein = [] # Loop over clusters num_clusters = np.max(cluster_idx)+1 @@ -41,9 +33,9 @@ def write_cluster_traj(cluster_idx, top_file, trj_file, out_name, start_frame=0) # For each cluster, write the corresponding frames to their new trajectory. with mda.Writer(out_name+"_c"+str(nr)+".xtc", protein.n_atoms) as W: for ts in u.trajectory: - if ts.frame >= start_frame and cluster_idx[ts.frame-start_frame] == nr: + if ts.frame >= start_frame and cluster_idx[ts.frame-start_frame] == nr: W.write(protein) return_protein.append(protein) return return_protein - + diff --git a/pensa/clusters/wss.py b/pensa/clusters/wss.py index 4b67a11c..657b6b99 100644 --- a/pensa/clusters/wss.py +++ b/pensa/clusters/wss.py @@ -1,95 +1,87 @@ import numpy as np -import scipy as sp -import scipy.stats -import mdshare -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda import matplotlib.pyplot as plt from pensa.clusters import obtain_clusters, obtain_combined_clusters - - -def wss_over_number_of_clusters(data, algorithm='kmeans', +def wss_over_number_of_clusters(data, algorithm='kmeans', max_iter=100, num_repeats = 5, max_num_clusters = 12, plot_file = None): """ Calculates the within-sum-of-squares (WSS) for different numbers of clusters, averaged over several iterations. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] algorithm : string - The algorithm to use for the clustering. - Options: kmeans, rspace. + The algorithm to use for the clustering. + Options: kmeans, rspace. Default: kmeans max_iter : int, optional - Maximum number of iterations. + Maximum number of iterations. Default: 100. num_repeats : int, optional Number of times to run the clustering for each number of clusters. Default: 5. max_num_clusters : int, optional - Maximum number of clusters for k-means clustering. + Maximum number of clusters for k-means clustering. Default: 12. plot_file : str, optional Name of the file to save the plot. - + Returns ------- all_wss : float array WSS values for each number of clusters (starting at 2). std_wss : float array Standard deviations of the WSS. - + """ - + # Initialize lists all_wss = [] std_wss = [] # Loop over the number of clusters - for nc in range(1,max_num_clusters): + for nc in range(1, max_num_clusters): rep_wss = [] # Run each clustering several times. for repeat in range(num_repeats): # Get clusters and WSS for this repetition. - cc = obtain_clusters(data, algorithm=algorithm, max_iter=max_iter, + cc = obtain_clusters(data, algorithm=algorithm, max_iter=max_iter, num_clusters=nc, plot=False) cidx, wss, centroids = cc rep_wss.append(wss) # Calculate mean and standard deviation for this number of clusters. all_wss.append(np.mean(rep_wss)) std_wss.append(np.std(rep_wss)) - + # Plot the WSS over the number of clusters - fig, ax = plt.subplots(1,1, figsize=[4,3], dpi=300) - ax.errorbar(np.arange(len(all_wss))+2,np.array(all_wss),yerr=np.array(std_wss)/np.sqrt(num_repeats)) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) + ax.errorbar(np.arange(len(all_wss))+2, np.array(all_wss), yerr=np.array(std_wss)/np.sqrt(num_repeats)) ax.set_xlabel('number of clusters') ax.set_ylabel('total WSS') fig.tight_layout() # Save the plot to file. if plot_file: fig.savefig(plot_file) - + return all_wss, std_wss - -def wss_over_number_of_combined_clusters(data_a, data_b, label_a = 'Sim A', label_b = 'Sim B', start_frame = 0, - algorithm='kmeans', max_iter=100, num_repeats = 5, max_num_clusters = 12, + +def wss_over_number_of_combined_clusters(data_a, data_b, label_a = 'Sim A', label_b = 'Sim B', start_frame = 0, + algorithm='kmeans', max_iter=100, num_repeats = 5, max_num_clusters = 12, plot_file = None): """ Calculates the Within-Sum-of-Squares for different numbers of clusters, averaged over several iterations. - + Parameters ---------- data_a : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] data_b : float array - Trajectory data [frames,frame_data] + Trajectory data [frames, frame_data] label_a : str, optional Label for the plot. label_b : str, optional @@ -97,8 +89,8 @@ def wss_over_number_of_combined_clusters(data_a, data_b, label_a = 'Sim A', labe start_frame : int, optional Frame from which the clustering data starts. algorithm : string - The algorithm to use for the clustering. - Options: kmeans, rspace. + The algorithm to use for the clustering. + Options: kmeans, rspace. Default: kmeans max_iter : int, optional Maximum number of iterations. @@ -111,41 +103,41 @@ def wss_over_number_of_combined_clusters(data_a, data_b, label_a = 'Sim A', labe Default: 12. plot_file : str, optional Name of the file to save the plot. - + Returns ------- all_wss : float array WSS values for each number of clusters (starting at 2). std_wss : float array Standard deviations of the WSS. - + """ - + # Initialize lists all_wss = [] std_wss = [] # Loop over the number of clusters - for nc in range(1,max_num_clusters): + for nc in range(1, max_num_clusters): rep_wss = [] # Run each clustering several times. for repeat in range(num_repeats): # Get clusters and WSS for this repetition. - cc = obtain_combined_clusters(data_a, data_b, label_a, label_b, start_frame, - algorithm=algorithm, max_iter=max_iter, num_clusters=nc, + cc = obtain_combined_clusters(data_a, data_b, label_a, label_b, start_frame, + algorithm=algorithm, max_iter=max_iter, num_clusters=nc, plot=False) cidx, cond, oidx, wss, centroids = cc rep_wss.append(wss) # Calculate mean and standard deviation for this number of clusters. all_wss.append(np.mean(rep_wss)) std_wss.append(np.std(rep_wss)) - + # Plot the WSS over the number of clusters - fig, ax = plt.subplots(1,1, figsize=[4,3], dpi=300) - ax.errorbar(np.arange(len(all_wss))+2,np.array(all_wss),yerr=np.array(std_wss)/np.sqrt(num_repeats)) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) + ax.errorbar(np.arange(len(all_wss))+2, np.array(all_wss), yerr=np.array(std_wss)/np.sqrt(num_repeats)) ax.set_xlabel('number of clusters') ax.set_ylabel('total WSS') fig.tight_layout() # Save the plot to file. if plot_file: fig.savefig(plot_file) - + return all_wss, std_wss diff --git a/pensa/comparison/__init__.py b/pensa/comparison/__init__.py index 031f1166..9e34078a 100644 --- a/pensa/comparison/__init__.py +++ b/pensa/comparison/__init__.py @@ -1,6 +1,6 @@ -from .statistics import * -from .relative_entropy import * -from .statespecific import * -from .visualization import * +from .statistics import * +from .relative_entropy import * +from .statespecific import * +from .visualization import * from .metrics import * from .uncertainty_analysis import * diff --git a/pensa/comparison/metrics.py b/pensa/comparison/metrics.py index ecb7aaca..0b595dc7 100644 --- a/pensa/comparison/metrics.py +++ b/pensa/comparison/metrics.py @@ -2,8 +2,6 @@ from pensa import * from pensa.comparison import * from pensa.dimensionality import * -import random -import math """ @@ -19,11 +17,11 @@ Can be obtained from features object via .describe(). Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. + Trajectory data from the second ensemble. For kld functions, the second ensemble should be the reference ensemble. - Format: [frames,frame_data]. + Format: [frames, frame_data]. bin_width : float, default=None Bin width for the axis to compare the distributions on. If bin_width is None, bin_num (see below) bins are used and the width is determined from the common histogram. @@ -37,7 +35,7 @@ Returns ------- Each function returns one value. - + average_jsd : float Average Jensen-Shannon distance from two ensembles. max_jsd : float @@ -69,7 +67,7 @@ def max_kld(features_a, features_b, all_data_a, all_data_b, bin_width=None, bin_ """ - Calculates the average and maximum Kolmogorov-Smirnov statistic for two distributions. Each of five functions uses the kolmogorov_smirnov_analysis function with the same parameters. + Calculates the average and maximum Kolmogorov-Smirnov statistic for two distributions. Each of five functions uses the kolmogorov_smirnov_analysis function with the same parameters. Parameters ---------- @@ -81,9 +79,9 @@ def max_kld(features_a, features_b, all_data_a, all_data_b, bin_width=None, bin_ Can be obtained from features object via .describe(). Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. verbose : bool, default=True Print intermediate results. override_name_check : bool, default=False @@ -111,39 +109,39 @@ def average_kss(features_a, features_b, all_data_a, all_data_b, verbose=True, ov return np.mean(data_kss) -def max_kss(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): +def max_kss(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): _, data_kss, _ = kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, verbose=verbose, override_name_check=override_name_check) return np.max(data_kss) -def average_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): +def average_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): _, _, data_ksp = kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, verbose=verbose, override_name_check=override_name_check) return np.mean(data_ksp) -def max_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): +def max_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): _, _, data_ksp = kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, verbose=verbose, override_name_check=override_name_check) return np.max(data_ksp) -def min_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): +def min_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): _, _, data_ksp = kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, verbose=verbose, override_name_check=override_name_check) return np.min(data_ksp) """ - Calculates average and maximum State Specific Information statistic for a feature across two ensembles. Each of two functions uses the ssi_ensemble_analysis function with the same parameters. - + Calculates average and maximum State Specific Information statistic for a feature across two ensembles. Each of two functions uses the ssi_ensemble_analysis function with the same parameters. + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the first ensemble. - Must be the same as features_a. Provided as a sanity check. + Feature names of the first ensemble. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. torsions : str - Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. + Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. Default is None. pocket_occupancy : bool, optional Set to 'True' if the data input is pocket occupancy distribution. @@ -156,8 +154,8 @@ def min_ksp(features_a, features_b, all_data_a, all_data_b, verbose=True, overri write_plots : bool, optional If true, visualise the states over the raw distribution. The default is None. override_name_check : bool, default=False - Only check number of features, not their names. - + Only check number of features, not their names. + Returns ------- Each function returns one value. @@ -180,21 +178,21 @@ def max_ssi(features_a, features_b, all_data_a, all_data_b, torsions=None, pocke """ Calculates the relative sampling efficiency of test data based on reference data. - + Parameters ---------- ref_data : float array - Trajectory data from the reference ensemble. Format: [frames,frame_data]. + Trajectory data from the reference ensemble. Format: [frames, frame_data]. test_data : float array - Trajectory data from the test ensemble. Format: [frames,frame_data]. + Trajectory data from the test ensemble. Format: [frames, frame_data]. num_pc : int Number of principal components used. - + Returns ------- pca_se : float Sampling efficiency of test data based on reference data. - + """ def pca_sampling_efficiency(ref_data, test_data, num_pc=2): @@ -217,6 +215,6 @@ def pca_sampling_efficiency(ref_data, test_data, num_pc=2): - + diff --git a/pensa/comparison/relative_entropy.py b/pensa/comparison/relative_entropy.py index 6bcd72df..b5b0b84e 100644 --- a/pensa/comparison/relative_entropy.py +++ b/pensa/comparison/relative_entropy.py @@ -3,34 +3,28 @@ import scipy.stats import scipy.spatial import scipy.spatial.distance -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda -import matplotlib.pyplot as plt -import os from pensa.features import * - def relative_entropy_analysis(features_a, features_b, all_data_a, all_data_b, bin_width=None, bin_num=10, verbose=True, override_name_check=False): """ Calculates the Jensen-Shannon distance and the Kullback-Leibler divergences for each feature from two ensembles. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). features_b : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). - Must be the same as features_a. Provided as a sanity check. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. bin_width : float, default=None - Bin width for the axis to compare the distributions on. + Bin width for the axis to compare the distributions on. If bin_width is None, bin_num (see below) bins are used and the width is determined from the common histogram. bin_num : int, default=10 Number of bins for the axis to compare the distributions on (only if bin_width=None). @@ -38,7 +32,7 @@ def relative_entropy_analysis(features_a, features_b, all_data_a, all_data_b, bi Print intermediate results. override_name_check : bool, default=False Only check number of features, not their names. - + Returns ------- data_names : list of str @@ -49,7 +43,7 @@ def relative_entropy_analysis(features_a, features_b, all_data_a, all_data_b, bi Kullback-Leibler divergences of data_a wrt to data_b. data_kld_ba : float array Kullback-Leibler divergences of data_b wrt to data_a. - + """ all_data_a, all_data_b = all_data_a.T, all_data_b.T # Assert that the features are the same and data sets have same number of features @@ -57,45 +51,42 @@ def relative_entropy_analysis(features_a, features_b, all_data_a, all_data_b, bi assert len(features_a) == len(features_b) else: assert features_a == features_b - assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_a.shape[0] == all_data_b.shape[0] # Extract the names of the features data_names = features_a # Initialize relative entropy and average value data_jsdist = np.zeros(len(data_names)) data_kld_ab = np.zeros(len(data_names)) data_kld_ba = np.zeros(len(data_names)) - data_avg = np.zeros(len(data_names)) + data_avg = np.zeros(len(data_names)) # Loop over all features for i in range(len(all_data_a)): data_a = all_data_a[i] data_b = all_data_b[i] # Combine both data sets - data_both = np.concatenate((data_a,data_b)) + data_both = np.concatenate((data_a, data_b)) data_avg[i] = np.mean(data_both) # Get bin values for all histograms from the combined data set if bin_width is None: bins = bin_num else: - bins_min = np.min( data_both ) - bins_max = np.max( data_both ) - bins = np.arange(bins_min,bins_max,bin_width) + bins_min = np.min(data_both) + bins_max = np.max(data_both) + bins = np.arange(bins_min, bins_max, bin_width) # Calculate histograms for combined and single data sets - histo_both = np.histogram(data_both, bins = bins, density = True) - histo_a = np.histogram(data_a, density = True, bins = histo_both[1]) + histo_both = np.histogram(data_both, bins=bins, density=True) + histo_a = np.histogram(data_a, density=True, bins=histo_both[1]) distr_a = histo_a[0] / np.sum(histo_a[0]) - histo_b = np.histogram(data_b, density = True, bins = histo_both[1]) + histo_b = np.histogram(data_b, density=True, bins=histo_both[1]) distr_b = histo_b[0] / np.sum(histo_b[0]) # Calculate relative entropies between the two data sets (Kullback-Leibler divergence) - data_kld_ab[i] = np.sum( sp.special.kl_div(distr_a,distr_b) ) - data_kld_ba[i] = np.sum( sp.special.kl_div(distr_b,distr_a) ) + data_kld_ab[i] = np.sum(sp.special.kl_div(distr_a, distr_b)) + data_kld_ba[i] = np.sum(sp.special.kl_div(distr_b, distr_a)) # Calculate the Jensen-Shannon distance - data_jsdist[i] = scipy.spatial.distance.jensenshannon(distr_a, distr_b, base=2.0) + data_jsdist[i] = scipy.spatial.distance.jensenshannon( + distr_a, distr_b, base=2.0) # Print information if verbose: - print(i,'/',len(all_data_a),':', data_names[i]," %1.2f"%data_avg[i], - " %1.2f %1.2f %1.2f"%(data_jsdist[i],data_kld_ab[i],data_kld_ba[i])) + print(i, '/', len(all_data_a), ':', data_names[i], " %1.2f" % data_avg[i], + " %1.2f %1.2f %1.2f" % (data_jsdist[i], data_kld_ab[i], data_kld_ba[i])) return data_names, data_jsdist, data_kld_ab, data_kld_ba - - - - diff --git a/pensa/comparison/statespecific.py b/pensa/comparison/statespecific.py index 7ec87626..c3251935 100644 --- a/pensa/comparison/statespecific.py +++ b/pensa/comparison/statespecific.py @@ -1,5 +1,4 @@ import numpy as np -from tqdm import tqdm from pensa.features import * from pensa.statesinfo import * @@ -9,22 +8,22 @@ def ssi_ensemble_analysis(features_a, features_b, all_data_a, all_data_b, discre verbose=True, override_name_check=False): """ Calculates State Specific Information statistic for a feature across two ensembles. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the first ensemble. - Must be the same as features_a. Provided as a sanity check. + Feature names of the first ensemble. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. discrete_states_ab : list of list List of state limits for each feature. max_thread_no : int, optional - Maximum number of threads to use in the multi-threading. Default is 1. + Maximum number of threads to use in the multi-threading. Default is 1. pbc : bool, optional If true, the apply periodic bounary corrections on angular distribution inputs. The input for periodic correction must be radians. The default is True. @@ -35,7 +34,7 @@ def ssi_ensemble_analysis(features_a, features_b, all_data_a, all_data_b, discre Print intermediate results. Default is True. override_name_check : bool, optional Only check number of features, not their names. Default is False. - + Returns ------- data_names : list of str @@ -44,31 +43,31 @@ def ssi_ensemble_analysis(features_a, features_b, all_data_a, all_data_b, discre State Specific Information statistics for each feature. """ - + # Assert that the features are the same and data sets have same number of features if override_name_check: assert len(features_a) == len(features_b) else: assert features_a == features_b - assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_a.shape[0] == all_data_b.shape[0] # Extract the names of the features data_names = features_a # Initialize relative entropy and average value data_ssi = np.zeros(len(data_names)) - # Loop over all features + # Loop over all features for residue in range(len(all_data_a)): data_a = all_data_a[residue] data_b = all_data_b[residue] - res_states = discrete_states_ab[residue] + res_states = discrete_states_ab[residue] combined_dist=[] for dist_no in range(len(data_a)): # # # combine the ensembles into one distribution (condition_a + condition_b) - data_both = list(data_a[dist_no]) + list(data_b[dist_no]) + data_both = list(data_a[dist_no]) + list(data_b[dist_no]) combined_dist.append(data_both) - + ## Saving distribution length - traj1_len = len(data_a[0]) - traj2_len = len(data_b[0]) + traj1_len = len(data_a[0]) + traj2_len = len(data_b[0]) if pbc: if h2o: @@ -76,37 +75,37 @@ def ssi_ensemble_analysis(features_a, features_b, all_data_a, all_data_b, discre else: ## Correct the periodicity of angles (in radians) combined_dist = [correct_angle_periodicity(distr) for distr in combined_dist] - + if max_thread_no>1: - H_feat=calculate_entropy_multthread(res_states, combined_dist, max_thread_no) + H_feat=calculate_entropy_multthread(res_states, combined_dist, max_thread_no) else: - H_feat=calculate_entropy(res_states, combined_dist) - + H_feat=calculate_entropy(res_states, combined_dist) + if H_feat != 0: ##calculating the entropy for set_distr_b ## if no dist (None) then apply the binary dist for two simulations ens_distr=[[0.5]*traj1_len + [1.5]*traj2_len] - ens_states= [[0,1,2]] - + ens_states= [[0, 1, 2]] + traj_1_fraction = traj1_len/(traj1_len+traj2_len) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) H_ens = norm_factor - + featens_joint_states= res_states + ens_states featens_joint_distr= combined_dist + ens_distr - - if max_thread_no>1: - H_featens=calculate_entropy_multthread(featens_joint_states,featens_joint_distr, max_thread_no) + + if max_thread_no>1: + H_featens=calculate_entropy_multthread(featens_joint_states, featens_joint_distr, max_thread_no) else: - H_featens=calculate_entropy(featens_joint_states, featens_joint_distr) - + H_featens=calculate_entropy(featens_joint_states, featens_joint_distr) + SSI = ((H_feat + H_ens) - H_featens)/norm_factor data_ssi[residue] = SSI - + if verbose is True: - print(data_names[residue],data_ssi[residue]) - + print(data_names[residue], data_ssi[residue]) + return data_names, data_ssi @@ -115,22 +114,22 @@ def ssi_feature_analysis(features_a, features_b, all_data_a, all_data_b, discret """ Calculates State Specific Information statistic between two features across two ensembles. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the first ensemble. - Must be the same as features_a. Provided as a sanity check. + Feature names of the first ensemble. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. discrete_states_ab : list of list List of state limits for each feature. max_thread_no : int, optional - Maximum number of threads to use in the multi-threading. Default is 1. + Maximum number of threads to use in the multi-threading. Default is 1. pbc : bool, optional If true, the apply periodic bounary corrections on angular distribution inputs. The input for periodic correction must be radians. The default is True. @@ -141,8 +140,8 @@ def ssi_feature_analysis(features_a, features_b, all_data_a, all_data_b, discret Print intermediate results. Default is True. override_name_check : bool, optional Only check number of features, not their names. Default is False. - - + + Returns ------- data_names : list of str @@ -151,13 +150,13 @@ def ssi_feature_analysis(features_a, features_b, all_data_a, all_data_b, discret State Specific Information statistics for each feature. """ - + # Assert that the features are the same and data sets have same number of features if override_name_check: assert len(features_a) == len(features_b) else: assert features_a == features_b - assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_a.shape[0] == all_data_b.shape[0] # Extract the names of the features data_names = [] for feat1 in range(len(features_a)): @@ -173,117 +172,117 @@ def ssi_feature_analysis(features_a, features_b, all_data_a, all_data_b, discret set_distr_a=[] for dist_no_a in range(len(res1_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) - res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) + res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) set_distr_a.append(res1_data_both) ## Saving distribution length - traj1_len = len(res1_data_ens1[dist_no_a]) - traj2_len = len(res1_data_ens2[dist_no_a]) - + traj1_len = len(res1_data_ens1[dist_no_a]) + traj2_len = len(res1_data_ens2[dist_no_a]) + if pbc: if h2o: set_distr_a = correct_spher_angle_periodicity(set_distr_a) else: ## Correct the periodicity of angles (in radians) set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in set_distr_a] - - set_a_states = discrete_states_ab[res1] + + set_a_states = discrete_states_ab[res1] if max_thread_no>1: - H_a=calculate_entropy_multthread(set_a_states,set_distr_a, max_thread_no) - else: - H_a=calculate_entropy(set_a_states,set_distr_a) - + H_a=calculate_entropy_multthread(set_a_states, set_distr_a, max_thread_no) + else: + H_a=calculate_entropy(set_a_states, set_distr_a) + if H_a != 0: for res2 in range(res1, len(all_data_a)): # Only run SSI if entropy is non-zero res2_data_ens1 = all_data_a[res2] - res2_data_ens2 = all_data_b[res2] + res2_data_ens2 = all_data_b[res2] set_distr_b=[] for dist_no_b in range(len(res2_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) res2_data_both = list(res2_data_ens1[dist_no_b]) + list(res2_data_ens2[dist_no_b]) - set_distr_b.append(res2_data_both) - + set_distr_b.append(res2_data_both) + if pbc: if h2o: set_distr_b = correct_spher_angle_periodicity(set_distr_b) else: ## Correct the periodicity of angles (in radians) set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in set_distr_b] - set_b_states = discrete_states_ab[res2] - + set_b_states = discrete_states_ab[res2] + if max_thread_no>1: - H_b=calculate_entropy_multthread(set_b_states,set_distr_b, max_thread_no) + H_b=calculate_entropy_multthread(set_b_states, set_distr_b, max_thread_no) else: - H_b=calculate_entropy(set_b_states,set_distr_b) - - + H_b=calculate_entropy(set_b_states, set_distr_b) + + if H_b!=0: - + ab_joint_states= set_a_states + set_b_states ab_joint_distributions= set_distr_a + set_distr_b - + if max_thread_no>1: - H_ab=calculate_entropy_multthread(ab_joint_states,ab_joint_distributions, max_thread_no) + H_ab=calculate_entropy_multthread(ab_joint_states, ab_joint_distributions, max_thread_no) else: - H_ab=calculate_entropy(ab_joint_states,ab_joint_distributions) - - + H_ab=calculate_entropy(ab_joint_states, ab_joint_distributions) + + traj_1_fraction = traj1_len/(traj1_len+traj2_len) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) - + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) + SSI = ((H_a + H_b) - H_ab)/norm_factor - - data_ssi[count] = SSI - + + data_ssi[count] = SSI + if verbose is True: - print(data_names[count],'\nSSI[bits]: ',data_ssi[count]) + print(data_names[count], '\nSSI[bits]: ', data_ssi[count]) count+=1 else: if verbose is True: - print(data_names[count],'\nSSI[bits]: ',data_ssi[count]) + print(data_names[count], '\nSSI[bits]: ', data_ssi[count]) count+=1 - + else: for res2 in range(res1+1, len(mv_res_data_a)): if verbose is True: - print(data_names[count],'\nSSI[bits]: ',data_ssi[count]) + print(data_names[count], '\nSSI[bits]: ', data_ssi[count]) count+=1 - + return data_names, data_ssi -def cossi_featens_analysis(features_a, features_b, features_c, features_d, - all_data_a, all_data_b, all_data_c, all_data_d, - discrete_states_ab, discrete_states_cd, +def cossi_featens_analysis(features_a, features_b, features_c, features_d, + all_data_a, all_data_b, all_data_c, all_data_d, + discrete_states_ab, discrete_states_cd, max_thread_no=1, pbca=True, pbcb=True, h2oa=False, h2ob=False, verbose=True, override_name_check=False): """ Calculates State Specific Information Co-SSI statistic between two features and the ensembles condition. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the second ensemble. + Feature names of the second ensemble. Must be the same as features_a. Provided as a sanity check. features_c : list of str - Feature names of the third ensemble. + Feature names of the third ensemble. features_d : list of str - Feature names of the fourth ensemble. - Must be the same as features_c. Provided as a sanity check. + Feature names of the fourth ensemble. + Must be the same as features_c. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. all_data_c : float array - Trajectory data from the third ensemble. Format: [frames,frame_data]. + Trajectory data from the third ensemble. Format: [frames, frame_data]. all_data_d : float array - Trajectory data from the fourth ensemble. Format: [frames,frame_data]. + Trajectory data from the fourth ensemble. Format: [frames, frame_data]. discrete_states_ab : list of list List of state limits for each feature. discrete_states_cd : list of list @@ -300,8 +299,8 @@ def cossi_featens_analysis(features_a, features_b, features_c, features_d, Print intermediate results. Default is True. override_name_check : bool, optional Only check number of features, not their names. Default is False. - - + + Returns ------- data_names : list of str @@ -312,7 +311,7 @@ def cossi_featens_analysis(features_a, features_b, features_c, features_d, State Specific Information Co-SSI statistics for each feature. """ - + # Assert that the features are the same and data sets have same number of features if override_name_check: assert len(features_a) == len(features_b) @@ -320,130 +319,130 @@ def cossi_featens_analysis(features_a, features_b, features_c, features_d, else: assert features_a == features_b assert features_c == features_d - assert all_data_a.shape[0] == all_data_b.shape[0] - assert all_data_c.shape[0] == all_data_d.shape[0] - + assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_c.shape[0] == all_data_d.shape[0] + # Extract the names of the features data_names = [] for feat1 in range(len(features_a)): for feat2 in range(len(features_c)): data_names.append(features_a[feat1] + ' & ' + features_c[feat2]) - + # Initialize SSI and Co-SSI data_ssi = np.zeros(len(data_names)) data_cossi = np.zeros(len(data_names)) - + # Loop over all features - count=0 + count=0 for res1 in range(len(all_data_a)): res1_data_ens1 = all_data_a[res1] res1_data_ens2 = all_data_b[res1] set_distr_a=[] for dist_no_a in range(len(res1_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) - res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) + res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) set_distr_a.append(res1_data_both) ## Saving distribution length - traj1_len = len(res1_data_ens1[0]) - traj2_len = len(res1_data_ens2[0]) - + traj1_len = len(res1_data_ens1[0]) + traj2_len = len(res1_data_ens2[0]) + if pbca: if h2oa: set_distr_a = correct_spher_angle_periodicity(set_distr_a) else: ## Correct the periodicity of angles (in radians) set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in set_distr_a] - - set_a_states = discrete_states_ab[res1] - H_a=calculate_entropy(set_a_states,set_distr_a) - + + set_a_states = discrete_states_ab[res1] + H_a=calculate_entropy(set_a_states, set_distr_a) + if H_a != 0: for res2 in range(len(all_data_c)): # Only run SSI if entropy is non-zero res2_data_ens1 = all_data_c[res2] - res2_data_ens2 = all_data_d[res2] + res2_data_ens2 = all_data_d[res2] set_distr_b=[] for dist_no_b in range(len(res2_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) res2_data_both = list(res2_data_ens1[dist_no_b]) + list(res2_data_ens2[dist_no_b]) - set_distr_b.append(res2_data_both) - + set_distr_b.append(res2_data_both) + if pbcb: if h2ob: set_distr_b = correct_spher_angle_periodicity(set_distr_b) else: ## Correct the periodicity of angles (in radians) set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in set_distr_b] - - set_b_states = discrete_states_cd[res2] - H_b=calculate_entropy(set_b_states,set_distr_b) - + + set_b_states = discrete_states_cd[res2] + H_b=calculate_entropy(set_b_states, set_distr_b) + if H_b!=0: traj_1_fraction = traj1_len/(traj1_len+traj2_len) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) - + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) + set_distr_c=[[0.5]*traj1_len + [1.5]*traj2_len] - set_c_states= [[0,1,2]] - H_c = norm_factor - + set_c_states= [[0, 1, 2]] + H_c = norm_factor + ##---------------- ab_joint_states = set_a_states + set_b_states ab_joint_distributions = set_distr_a + set_distr_b if max_thread_no>1: - H_ab=calculate_entropy_multthread(ab_joint_states,ab_joint_distributions, max_thread_no) + H_ab=calculate_entropy_multthread(ab_joint_states, ab_joint_distributions, max_thread_no) else: - H_ab=calculate_entropy(ab_joint_states,ab_joint_distributions) - + H_ab=calculate_entropy(ab_joint_states, ab_joint_distributions) + ##---------------- - ac_joint_states = set_a_states + set_c_states + ac_joint_states = set_a_states + set_c_states ac_joint_distributions = set_distr_a + set_distr_c if max_thread_no>1: - H_ac=calculate_entropy_multthread(ac_joint_states,ac_joint_distributions, max_thread_no) + H_ac=calculate_entropy_multthread(ac_joint_states, ac_joint_distributions, max_thread_no) else: - H_ac=calculate_entropy(ac_joint_states,ac_joint_distributions) - + H_ac=calculate_entropy(ac_joint_states, ac_joint_distributions) + ##---------------- - bc_joint_states = set_b_states + set_c_states + bc_joint_states = set_b_states + set_c_states bc_joint_distributions = set_distr_b + set_distr_c if max_thread_no>1: - H_bc=calculate_entropy_multthread(bc_joint_states,bc_joint_distributions, max_thread_no) + H_bc=calculate_entropy_multthread(bc_joint_states, bc_joint_distributions, max_thread_no) else: - H_bc=calculate_entropy(bc_joint_states,bc_joint_distributions) - + H_bc=calculate_entropy(bc_joint_states, bc_joint_distributions) + ##---------------- - abc_joint_states = set_a_states + set_b_states + set_c_states + abc_joint_states = set_a_states + set_b_states + set_c_states abc_joint_distributions = set_distr_a + set_distr_b + set_distr_c if max_thread_no>1: - H_abc=calculate_entropy_multthread(abc_joint_states,abc_joint_distributions, max_thread_no) + H_abc=calculate_entropy_multthread(abc_joint_states, abc_joint_distributions, max_thread_no) else: - H_abc=calculate_entropy(abc_joint_states,abc_joint_distributions) - + H_abc=calculate_entropy(abc_joint_states, abc_joint_distributions) + SSI = ((H_a + H_b) - H_ab)/norm_factor SSI_1 = ((H_a + H_c) - H_ac)/norm_factor SSI_2 = ((H_b + H_c) - H_bc)/norm_factor - coSSI = ((H_a + H_b + H_c) - (H_ab + H_ac + H_bc) + H_abc)/norm_factor - - data_ssi[count] = SSI - data_cossi[count] = coSSI - + coSSI = ((H_a + H_b + H_c) - (H_ab + H_ac + H_bc) + H_abc)/norm_factor + + data_ssi[count] = SSI + data_cossi[count] = coSSI + if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count], '\nSSI1[bits]: ', SSI_1, '\nSSI2[bits]: ', SSI_2, - '\nHc[bits]: ', H_c/norm_factor, + '\nHc[bits]: ', H_c/norm_factor, '\nCo-SSI[bits]: ', data_cossi[count]) - count+=1 - + count+=1 + else: if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count], '\nCo-SSI[bits]: ', data_cossi[count]) count+=1 - + else: for res2 in range(len(all_data_c)): if verbose is True: @@ -452,40 +451,40 @@ def cossi_featens_analysis(features_a, features_b, features_c, features_d, '\nCo-SSI[bits]: ', data_cossi[count]) count+=1 - + return data_names, data_ssi, data_cossi # -- Functions with more customizable capabilities for users to adapt to their needs -- -def _ssi_feat_feat_analysis(features_a, features_b, features_c, features_d, - all_data_a, all_data_b, all_data_c, all_data_d, - discrete_states_ab, discrete_states_cd, +def _ssi_feat_feat_analysis(features_a, features_b, features_c, features_d, + all_data_a, all_data_b, all_data_c, all_data_d, + discrete_states_ab, discrete_states_cd, max_thread_no=1, torsions=None, verbose=True, override_name_check=False): """ Calculates State Specific Information statistic between two features and the ensembles condition. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the second ensemble. + Feature names of the second ensemble. Must be the same as features_a. Provided as a sanity check. features_c : list of str - Feature names of the third ensemble. + Feature names of the third ensemble. features_d : list of str - Feature names of the fourth ensemble. - Must be the same as features_c. Provided as a sanity check. + Feature names of the fourth ensemble. + Must be the same as features_c. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. all_data_c : float array - Trajectory data from the third ensemble. Format: [frames,frame_data]. + Trajectory data from the third ensemble. Format: [frames, frame_data]. all_data_d : float array - Trajectory data from the fourth ensemble. Format: [frames,frame_data]. + Trajectory data from the fourth ensemble. Format: [frames, frame_data]. discrete_states_ab : list of list List of state limits for each feature. discrete_states_cd : list of list @@ -493,14 +492,14 @@ def _ssi_feat_feat_analysis(features_a, features_b, features_c, features_d, max_thread_no : int, optional Maximum number of threads to use in the multi-threading. Default is 1. torsions : str, optional - Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. + Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. Default is None. verbose : bool, optional Print intermediate results. Default is True. override_name_check : bool, optional Only check number of features, not their names. Default is False. - - + + Returns ------- data_names : list of str @@ -509,7 +508,7 @@ def _ssi_feat_feat_analysis(features_a, features_b, features_c, features_d, State Specific Information SSI statistics for each feature. """ - + # Assert that the features are the same and data sets have same number of features if override_name_check: assert len(features_a) == len(features_b) @@ -517,96 +516,96 @@ def _ssi_feat_feat_analysis(features_a, features_b, features_c, features_d, else: assert features_a == features_b assert features_c == features_d - assert all_data_a.shape[0] == all_data_b.shape[0] - assert all_data_c.shape[0] == all_data_d.shape[0] - + assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_c.shape[0] == all_data_d.shape[0] + # Extract the names of the features data_names = [] for feat1 in range(len(features_a)): for feat2 in range(len(features_c)): data_names.append(features_a[feat1] + ' & ' + features_c[feat2]) - + # Initialize SSI and Co-SSI data_ssi = np.zeros(len(data_names)) - + # Loop over all features - count=0 + count=0 for res1 in range(len(all_data_a)): res1_data_ens1 = all_data_a[res1] res1_data_ens2 = all_data_b[res1] res1_combined_dist=[] for dist_no_a in range(len(res1_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) - res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) + res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) res1_combined_dist.append(res1_data_both) ## Saving distribution length - traj1_len = len(res1_data_ens1[dist_no_a]) - traj2_len = len(res1_data_ens2[dist_no_a]) - - # if calculate_ssi(res1_combined_dist, traj1_len)!=0: + traj1_len = len(res1_data_ens1[dist_no_a]) + traj2_len = len(res1_data_ens2[dist_no_a]) + + # if calculate_ssi(res1_combined_dist, traj1_len)!=0: set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in res1_combined_dist] - set_a_states = discrete_states_ab[res1] - H_a=calculate_entropy(set_a_states,set_distr_a) - + set_a_states = discrete_states_ab[res1] + H_a=calculate_entropy(set_a_states, set_distr_a) + if H_a != 0: for res2 in range(len(all_data_c)): # Only run SSI if entropy is non-zero res2_data_ens1 = all_data_c[res2] - res2_data_ens2 = all_data_d[res2] + res2_data_ens2 = all_data_d[res2] res2_combined_dist=[] - + for dist_no_b in range(len(res2_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) res2_data_both = list(res2_data_ens1[dist_no_b]) + list(res2_data_ens2[dist_no_b]) - res2_combined_dist.append(res2_data_both) - + res2_combined_dist.append(res2_data_both) + set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in res2_combined_dist] - set_b_states = discrete_states_cd[res2] - H_b=calculate_entropy(set_b_states,set_distr_b) - + set_b_states = discrete_states_cd[res2] + H_b=calculate_entropy(set_b_states, set_distr_b) + if H_b!=0: traj_1_fraction = traj1_len/(traj1_len+traj2_len) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) ##---------------- ab_joint_states = set_a_states + set_b_states ab_joint_distributions = set_distr_a + set_distr_b H_ab = calculate_entropy(ab_joint_states, ab_joint_distributions) - + SSI = ((H_a + H_b) - H_ab)/norm_factor - - data_ssi[count] = SSI - + + data_ssi[count] = SSI + if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count]) - count+=1 - + count+=1 + else: if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count]) count+=1 - + else: if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count]) count+=1 - + return data_names, data_ssi def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, b_states=None, gauss_bins=180, gauss_smooth=None, pbc=True, write_plots=None, write_name=None): """ - Calculates the State Specific Information SSI [bits] between two features from two ensembles. + Calculates the State Specific Information SSI [bits] between two features from two ensembles. By default, the second feature is the binary switch between ensembles. - SSI(a,b) = H_a + H_b - H_ab + SSI(a, b) = H_a + H_b - H_ab H = Conformational state entropy Parameters @@ -624,7 +623,7 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, A list of values that represent the limits of each state for each distribution. The default is None and state limits are calculated automatically. gauss_bins : int, optional - Number of histogram bins to assign for the clustering algorithm. + Number of histogram bins to assign for the clustering algorithm. The default is 180. gauss_smooth : int, optional Number of bins to perform smoothing over. The default is ~10% of gauss_bins. @@ -639,8 +638,8 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, State Specific Information (SSI[bits]) shared between input a and input b (default is binary switch). """ - - + + try: ##calculating the entropy for set_distr_a ## if set_distr_a only contains one distributions @@ -651,9 +650,9 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, else: set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in distr_a_input] else: - set_distr_a=distr_a_input - - if a_states is None: + set_distr_a=distr_a_input + + if a_states is None: set_a_states=[] for dim_num in range(len(set_distr_a)): if write_name is not None: @@ -666,15 +665,15 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, print('Distribution A not clustering properly.\nTry altering Gaussian parameters or input custom states.') else: set_a_states = a_states - - H_a=calculate_entropy(set_a_states,set_distr_a) - + + H_a=calculate_entropy(set_a_states, set_distr_a) + ##calculating the entropy for set_distr_b ## if no dist (None) then apply the binary dist for two simulations - if distr_b_input is None: + if distr_b_input is None: set_distr_b=[[0.5]*traj1_len + [1.5]*int(len(set_distr_a[0])-traj1_len)] - set_b_states= [[0,1,2]] - + set_b_states= [[0, 1, 2]] + else: if pbc is True: if type(distr_b_input[0]) is not list: @@ -683,8 +682,8 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in distr_b_input] else: set_distr_b=distr_b_input - - if b_states is None: + + if b_states is None: set_b_states=[] for dim_num in range(len(set_distr_b)): if write_name is not None: @@ -693,55 +692,55 @@ def _calculate_ssi(distr_a_input, traj1_len, distr_b_input=None, a_states=None, plot_name = None try: set_b_states.append(determine_state_limits(set_distr_b[dim_num], traj1_len, gauss_bins, gauss_smooth, write_plots, plot_name)) - except: + except: print('Distribution B not clustering properly.\nTry altering Gaussian parameters or input custom states.') - + else: - set_b_states = b_states - H_b=calculate_entropy(set_b_states,set_distr_b) - + set_b_states = b_states + H_b=calculate_entropy(set_b_states, set_distr_b) + ab_joint_states= set_a_states + set_b_states ab_joint_distributions= set_distr_a + set_distr_b - H_ab=calculate_entropy(ab_joint_states,ab_joint_distributions) + H_ab=calculate_entropy(ab_joint_states, ab_joint_distributions) traj_1_fraction = traj1_len/len(set_distr_a[0]) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) SSI = ((H_a + H_b) - H_ab)/norm_factor - + except: SSI = -1 if write_name is not None: print('WARNING: Input error for ' + write_name) else: print('WARNING: Input error') - + print('Default output of SSI= -1.') - - return round(SSI,4) + + return round(SSI, 4) def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None, a_states=None, b_states=None, - c_states=None, gauss_bins=180, gauss_smooth=None, write_plots=None,write_name=None): + c_states=None, gauss_bins=180, gauss_smooth=None, write_plots=None, write_name=None): """ - Calculates the State Specific Information Co-SSI [bits] between three features from two ensembles. + Calculates the State Specific Information Co-SSI [bits] between three features from two ensembles. By default, the third feature is the binary switch between ensembles. - - CoSSI(a,b,c) = H_a + H_b + H_c - H_ab - H_bc - H_ac + H_abc - + + CoSSI(a, b, c) = H_a + H_b + H_c - H_ab - H_bc - H_ac + H_abc + H = Conformational state entropy - + Parameters ---------- - + distr_a_input : list of lists A list containing multivariate distributions (lists) for a particular residue or water distr_b_input : list of lists A list containing multivariate distributions (lists) for a particular - residue or water. + residue or water. distr_c_input : list of lists, optional A list containing multivariate distributions (lists) for a particular residue or water. The default is None and a binary switch is assigned. @@ -755,7 +754,7 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None A list of values that represent the limits of each state for each distribution. The default is None and state limits are calculated automatically. gauss_bins : int, optional - Number of histogram bins to assign for the clustering algorithm. + Number of histogram bins to assign for the clustering algorithm. The default is 180. gauss_smooth : int, optional Number of bins to perform smoothing over. The default is ~10% of gauss_bins. @@ -771,9 +770,9 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None coSSI : float Co-SSI[bits] shared between input a, input b and input c (default is binary switch). - """ - - try: + """ + + try: ##calculating the entropy for set_distr_a ## if set_distr_a only contains one distributions if type(distr_a_input[0]) is not list: @@ -781,8 +780,8 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None ## else set_distr_a is a nested list of multiple distributions (bivariate) else: set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in distr_a_input] - - if a_states is None: + + if a_states is None: set_a_states=[] for dim_num in range(len(set_distr_a)): if write_name is not None: @@ -792,16 +791,16 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None try: set_a_states.append(determine_state_limits(set_distr_a[dim_num], traj1_len, - gauss_bins, - gauss_smooth, - write_plots, + gauss_bins, + gauss_smooth, + write_plots, plot_name)) except: print('Distribution A not clustering properly.\nTry altering Gaussian parameters or input custom states.') else: set_a_states = a_states - - H_a=calculate_entropy(set_a_states,set_distr_a) + + H_a=calculate_entropy(set_a_states, set_distr_a) ##---------------- ##calculating the entropy for set_distr_b @@ -810,8 +809,8 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None ## else set_distr_b is a nested list of multiple distributions (bivariate) else: set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in distr_b_input] - - if b_states is None: + + if b_states is None: set_b_states=[] for dim_num in range(len(set_distr_b)): if write_name is not None: @@ -821,31 +820,31 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None try: set_b_states.append(determine_state_limits(set_distr_b[dim_num], traj1_len, - gauss_bins, - gauss_smooth, - write_plots, + gauss_bins, + gauss_smooth, + write_plots, plot_name)) except: print('Distribution A not clustering properly.\nTry altering Gaussian parameters or input custom states.') else: set_b_states = b_states - - H_b=calculate_entropy(set_b_states,set_distr_b) - + + H_b=calculate_entropy(set_b_states, set_distr_b) + ##---------------- ##calculating the entropy for set_distr_c ## if no dist (None) then apply the binary dist for two simulations if distr_c_input is None: set_distr_c=[[0.5]*traj1_len + [1.5]*int(len(set_distr_a[0])-traj1_len)] - set_c_states= [[0,1,2]] - - + set_c_states= [[0, 1, 2]] + + else: if type(distr_c_input[0]) is not list: set_distr_c=[correct_angle_periodicity(distr_c_input)] else: set_distr_c=[correct_angle_periodicity(distr_c) for distr_c in distr_c_input] - if c_states is None: + if c_states is None: set_c_states=[] for dim_num in range(len(set_distr_c)): if write_name is not None: @@ -854,84 +853,84 @@ def _calculate_cossi(distr_a_input, traj1_len, distr_b_input, distr_c_input=None plot_name = None try: set_c_states.append(determine_state_limits(set_distr_c[dim_num], traj1_len, gauss_bins, gauss_smooth, write_plots, plot_name)) - except: + except: print('Distribution C not clustering properly.\nTry altering Gaussian parameters or input custom states.') else: set_c_states = c_states - H_c=calculate_entropy(set_c_states,set_distr_c) - + H_c=calculate_entropy(set_c_states, set_distr_c) + ##---------------- ab_joint_states = set_a_states + set_b_states ab_joint_distributions = set_distr_a + set_distr_b - + H_ab = calculate_entropy(ab_joint_states, ab_joint_distributions) ##---------------- - ac_joint_states = set_a_states + set_c_states + ac_joint_states = set_a_states + set_c_states ac_joint_distributions = set_distr_a + set_distr_c - + H_ac = calculate_entropy(ac_joint_states, ac_joint_distributions) ##---------------- - bc_joint_states = set_b_states + set_c_states + bc_joint_states = set_b_states + set_c_states bc_joint_distributions = set_distr_b + set_distr_c - + H_bc = calculate_entropy(bc_joint_states, bc_joint_distributions) ##---------------- - abc_joint_states = set_a_states + set_b_states + set_c_states + abc_joint_states = set_a_states + set_b_states + set_c_states abc_joint_distributions = set_distr_a + set_distr_b + set_distr_c - - H_abc = calculate_entropy(abc_joint_states, abc_joint_distributions) - + + H_abc = calculate_entropy(abc_joint_states, abc_joint_distributions) + traj_1_fraction = traj1_len/len(set_distr_a[0]) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) SSI = ((H_a + H_b) - H_ab)/norm_factor coSSI = ((H_a + H_b + H_c) - (H_ab + H_ac + H_bc) + H_abc)/norm_factor - + ##conditional mutual info for sanity check # con_mut_inf = H_ac + H_bc - H_c - H_abc - + except: SSI = -1 coSSI = -1 - + if write_name is not None: print('WARNING: Error for ' + write_name) else: print('WARNING: Error') - - print('Default output of -1.') - - return round(SSI,4), round(coSSI,4) + + print('Default output of -1.') + + return round(SSI, 4), round(coSSI, 4) def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_thread_no=1, torsions=None, verbose=True, override_name_check=False): """ Calculates State Specific Information Co-SSI statistic between two features and the ensembles condition. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the first ensemble. - Must be the same as features_a. Provided as a sanity check. + Feature names of the first ensemble. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. max_thread_no : int, optional Maximum number of threads to use in the multi-threading. Default is 1. torsions : str, optional - Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. + Torsion angles to use for SSI, including backbone - 'bb', and sidechain - 'sc'. Default is None. verbose : bool, optional Print intermediate results. Default is True. override_name_check : bool, optional Only check number of features, not their names. Default is False. - - + + Returns ------- data_names : list of str @@ -942,25 +941,25 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ State Specific Information Co-SSI statistics for each feature. """ - + # Get the multivariate timeseries data if torsions is None: - mv_res_feat_a, mv_res_data_a = features_a,all_data_a - mv_res_feat_b, mv_res_data_b = features_b,all_data_b + mv_res_feat_a, mv_res_data_a = features_a, all_data_a + mv_res_feat_b, mv_res_data_b = features_b, all_data_b else: - mv_res_feat_a, mv_res_data_a = get_multivar_res_timeseries(features_a,all_data_a,torsions+'-torsions',write=False,out_name='') - mv_res_feat_b, mv_res_data_b = get_multivar_res_timeseries(features_b,all_data_b,torsions+'-torsions',write=False,out_name='') - + mv_res_feat_a, mv_res_data_a = get_multivar_res_timeseries(features_a, all_data_a, torsions+'-torsions', write=False, out_name='') + mv_res_feat_b, mv_res_data_b = get_multivar_res_timeseries(features_b, all_data_b, torsions+'-torsions', write=False, out_name='') + mv_res_feat_a, mv_res_data_a = mv_res_feat_a[torsions+'-torsions'], mv_res_data_a[torsions+'-torsions'] mv_res_feat_b, mv_res_data_b = mv_res_feat_b[torsions+'-torsions'], mv_res_data_b[torsions+'-torsions'] - - + + # Assert that the features are the same and data sets have same number of features if override_name_check: assert len(mv_res_feat_a) == len(mv_res_feat_b) else: assert mv_res_feat_a == mv_res_feat_b - assert mv_res_data_a.shape[0] == mv_res_data_b.shape[0] + assert mv_res_data_a.shape[0] == mv_res_data_b.shape[0] # Extract the names of the features data_names = [] for feat1 in range(len(mv_res_feat_a)): @@ -970,7 +969,7 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ data_ssi = np.zeros(len(data_names)) data_cossi = np.zeros(len(data_names)) # Loop over all features - count=0 + count=0 cluster=1 for res1 in range(len(mv_res_data_a)): # print(res1) @@ -979,15 +978,15 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ res1_combined_dist=[] for dist_no_a in range(len(res1_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) - res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) + res1_data_both = list(res1_data_ens1[dist_no_a]) + list(res1_data_ens2[dist_no_a]) res1_combined_dist.append(res1_data_both) ## Saving distribution length - traj1_len = len(res1_data_ens1[dist_no_a]) - - # if calculate_ssi(res1_combined_dist, traj1_len)!=0: + traj1_len = len(res1_data_ens1[dist_no_a]) + + # if calculate_ssi(res1_combined_dist, traj1_len)!=0: set_distr_a=[correct_angle_periodicity(distr_a) for distr_a in res1_combined_dist] - + set_a_states=[] for dim_num_a in range(len(set_distr_a)): try: @@ -995,32 +994,32 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ except: if verbose is True: print('Feature A not clustering properly.\nTry altering Gaussian parameters or input custom states.') - cluster=0 - + cluster=0 + if cluster==0: SSI = -1 data_ssi[count] = SSI if verbose is True: - print(data_names[count],data_ssi[count]) + print(data_names[count], data_ssi[count]) count+=1 - - else: - H_a=calculate_entropy(set_a_states,set_distr_a) + + else: + H_a=calculate_entropy(set_a_states, set_distr_a) if H_a != 0: - - + + for res2 in range(res1, len(mv_res_data_a)): # Only run SSI if entropy is non-zero res2_data_ens1 = mv_res_data_a[res2] - res2_data_ens2 = mv_res_data_b[res2] + res2_data_ens2 = mv_res_data_b[res2] res2_combined_dist=[] for dist_no_b in range(len(res2_data_ens1)): # # # combine the ensembles into one distribution (condition_a + condition_b) res2_data_both = list(res2_data_ens1[dist_no_b]) + list(res2_data_ens2[dist_no_b]) - res2_combined_dist.append(res2_data_both) - + res2_combined_dist.append(res2_data_both) + set_distr_b=[correct_angle_periodicity(distr_b) for distr_b in res2_combined_dist] - + set_b_states=[] for dim_num_b in range(len(set_distr_b)): try: @@ -1028,67 +1027,67 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ except: if verbose is True: print('Feature B not clustering properly.\nTry altering Gaussian parameters or input custom states.') - cluster=0 - + cluster=0 + if cluster==0: SSI = -1 data_ssi[count] = SSI if verbose is True: - print(data_names[count],data_ssi[count]) - count+=1 - - else: - H_b=calculate_entropy(set_b_states,set_distr_b) - + print(data_names[count], data_ssi[count]) + count+=1 + + else: + H_b=calculate_entropy(set_b_states, set_distr_b) + if H_b!=0: - + traj_1_fraction = traj1_len/len(set_distr_a[0]) traj_2_fraction = 1 - traj_1_fraction - norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction,2) - 1*traj_2_fraction*math.log(traj_2_fraction,2) - + norm_factor = -1*traj_1_fraction*math.log(traj_1_fraction, 2) - 1*traj_2_fraction*math.log(traj_2_fraction, 2) + set_distr_c=[[0.5]*traj1_len + [1.5]*int(len(set_distr_a[0])-traj1_len)] - set_c_states= [[0,1,2]] - H_c = norm_factor - + set_c_states= [[0, 1, 2]] + H_c = norm_factor + ##---------------- ab_joint_states = set_a_states + set_b_states ab_joint_distributions = set_distr_a + set_distr_b - + H_ab = calculate_entropy_multthread(ab_joint_states, ab_joint_distributions, max_thread_no) ##---------------- - ac_joint_states = set_a_states + set_c_states + ac_joint_states = set_a_states + set_c_states ac_joint_distributions = set_distr_a + set_distr_c - + H_ac = calculate_entropy_multthread(ac_joint_states, ac_joint_distributions, max_thread_no) ##---------------- - bc_joint_states = set_b_states + set_c_states + bc_joint_states = set_b_states + set_c_states bc_joint_distributions = set_distr_b + set_distr_c - + H_bc = calculate_entropy_multthread(bc_joint_states, bc_joint_distributions, max_thread_no) ##---------------- - abc_joint_states = set_a_states + set_b_states + set_c_states + abc_joint_states = set_a_states + set_b_states + set_c_states abc_joint_distributions = set_distr_a + set_distr_b + set_distr_c - - H_abc = calculate_entropy_multthread(abc_joint_states, abc_joint_distributions, max_thread_no) - + + H_abc = calculate_entropy_multthread(abc_joint_states, abc_joint_distributions, max_thread_no) + SSI = ((H_a + H_b) - H_ab)/norm_factor - coSSI = ((H_a + H_b + H_c) - (H_ab + H_ac + H_bc) + H_abc)/norm_factor - - data_ssi[count] = SSI - data_cossi[count] = coSSI + coSSI = ((H_a + H_b + H_c) - (H_ab + H_ac + H_bc) + H_abc)/norm_factor + + data_ssi[count] = SSI + data_cossi[count] = coSSI if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count], '\nCo-SSI[bits]: ', data_cossi[count]) - count+=1 - + count+=1 + else: if verbose is True: print('\nFeature Pair: ', data_names[count], '\nSSI[bits]: ', data_ssi[count], '\nCo-SSI[bits]: ', data_cossi[count]) count+=1 - + else: for res2 in range(res1+1, len(mv_res_data_a)): if verbose is True: @@ -1097,5 +1096,5 @@ def _cossi_featens_analysis(features_a, features_b, all_data_a, all_data_b, max_ '\nCo-SSI[bits]: ', data_cossi[count]) count+=1 - + return data_names, data_ssi, data_cossi \ No newline at end of file diff --git a/pensa/comparison/statistics.py b/pensa/comparison/statistics.py index c26744f2..ebbfb654 100644 --- a/pensa/comparison/statistics.py +++ b/pensa/comparison/statistics.py @@ -3,33 +3,27 @@ import scipy.stats import scipy.spatial import scipy.spatial.distance -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda -import matplotlib.pyplot as plt -import os from pensa.features import * - def kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): """ Calculates Kolmogorov-Smirnov statistic for two distributions. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). features_b : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). - Must be the same as features_a. Provided as a sanity check. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. verbose : bool, default=True Print intermediate results. override_name_check : bool, default=False @@ -43,7 +37,7 @@ def kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, Kolmogorov-Smirnov statistics for each feature. data_ksp : float array Kolmogorov-Smirnov p-value for each feature. - + """ all_data_a, all_data_b = all_data_a.T, all_data_b.T # Assert that features are the same and data sets have same number of features @@ -51,7 +45,7 @@ def kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, assert len(features_a) == len(features_b) else: assert features_a == features_b - assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_a.shape[0] == all_data_b.shape[0] # Extract names of features data_names = features_a # Initialize relative entropy and average value @@ -63,38 +57,37 @@ def kolmogorov_smirnov_analysis(features_a, features_b, all_data_a, all_data_b, data_a = all_data_a[i] data_b = all_data_b[i] # Perform Kolmogorov-Smirnov test - ks = sp.stats.ks_2samp(data_a,data_b) + ks = sp.stats.ks_2samp(data_a, data_b) data_kss[i] = ks.statistic - data_ksp[i] = ks.pvalue + data_ksp[i] = ks.pvalue # Combine both data sets - data_both = np.concatenate((data_a,data_b)) + data_both = np.concatenate((data_a, data_b)) data_avg[i] = np.mean(data_both) # Print information if verbose: - print(i,'/',len(all_data_a),':', data_names[i]," %1.2f"%data_avg[i], - " %1.2f %1.2f"%(ks.statistic,ks.pvalue) ) + print(i, '/', len(all_data_a), ':', data_names[i], " %1.2f" % data_avg[i], + " %1.2f %1.2f" % (ks.statistic, ks.pvalue)) return data_names, data_kss, data_ksp - -def mean_difference_analysis(features_a, features_b, all_data_a, all_data_b, verbose=True, +def mean_difference_analysis(features_a, features_b, all_data_a, all_data_b, verbose=True, override_name_check=False): """ Compares the arithmetic means of two distance distributions. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). features_b : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). - Must be the same as features_a. Provided as a sanity check. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. bin_width : float, default=0.001 Bin width for the axis to compare the distributions on. verbose : bool, default=True @@ -110,7 +103,7 @@ def mean_difference_analysis(features_a, features_b, all_data_a, all_data_b, ver Joint average value for each feature. data_diff : float array Difference of the averages for each feature. - + """ all_data_a, all_data_b = all_data_a.T, all_data_b.T # Assert that features are the same and data sets have same number of features @@ -118,12 +111,12 @@ def mean_difference_analysis(features_a, features_b, all_data_a, all_data_b, ver assert len(features_a) == len(features_b) else: assert features_a == features_b - assert all_data_a.shape[0] == all_data_b.shape[0] + assert all_data_a.shape[0] == all_data_b.shape[0] # Extract names of features data_names = features_a # Initialize relative entropy and average value data_diff = np.zeros(len(data_names)) - data_avg = np.zeros(len(data_names)) + data_avg = np.zeros(len(data_names)) # Loop over all features for i in range(len(all_data_a)): data_a = all_data_a[i] @@ -135,15 +128,37 @@ def mean_difference_analysis(features_a, features_b, all_data_a, all_data_b, ver diff_ab = mean_a-mean_b mean_ab = 0.5*(mean_a+mean_b) # Update the output arrays - data_avg[i] = mean_ab + data_avg[i] = mean_ab data_diff[i] = diff_ab # Print information if verbose: - print(i,'/',len(all_data_a),':', data_names[i]," %1.2f"%data_avg[i], - " %1.2f"%data_diff[i]) + print(i, '/', len(all_data_a), ':', data_names[i], " %1.2f" % data_avg[i], + " %1.2f" % data_diff[i]) return data_names, data_avg, data_diff +def feature_correlation(data_a, data_b): + """ + Calculates the correlation matrix between two sets of features. + The features are normalized before the correlation is calculated. + Parameters + ---------- + data_a : float array + Trajectory data [frames, frame_data]. + data_b : float array + Trajectory data [frames, frame_data]. + Returns + ------- + corr : float array + Correlation matrix [num. features a, num. features b] + """ + corr = np.zeros([data_a.shape[1], data_b.shape[1]]) + for _i, a in enumerate(data_a.T): + for _j, b in enumerate(data_b.T): + a_norm = (a-np.mean(a))/np.std(a) + b_norm = (b-np.mean(b))/np.std(b) + corr[_i, _j] = np.corrcoef(a_norm, b_norm)[0, 1] + return corr \ No newline at end of file diff --git a/pensa/comparison/uncertainty_analysis.py b/pensa/comparison/uncertainty_analysis.py index 6e461ba1..721e4031 100644 --- a/pensa/comparison/uncertainty_analysis.py +++ b/pensa/comparison/uncertainty_analysis.py @@ -16,7 +16,7 @@ def ssi_block_analysis(features_a, features_b, all_data_a, all_data_b, blockanlen=10000, pbc=True, discretize='gaussian', group_feat=True, cumdist=False, verbose=True): - + """ Block analysis on the State Specific Information statistic for each feature across two ensembles. @@ -24,19 +24,19 @@ def ssi_block_analysis(features_a, features_b, all_data_a, all_data_b, Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. features_b : list of str - Feature names of the first ensemble. - Must be the same as features_a. Provided as a sanity check. + Feature names of the first ensemble. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. blockanlen : int, optional Length of block to be used in the block analysis. Trajectory is then segmented into X equal size blocks. The default is None. discretize : str, optional - Method for state discretization. Options are 'gaussian', which defines + Method for state discretization. Options are 'gaussian', which defines state limits by gaussian intersects, and 'partition_values', which defines state limits by partitioning all values in the data. The default is 'gaussian'. pbc : bool, optional @@ -47,43 +47,43 @@ def ssi_block_analysis(features_a, features_b, all_data_a, all_data_b, in length by the block length. The default is False. verbose : bool, default=True Print intermediate results. - + Returns ------- - ssi_names : list + ssi_names : list Feature names of the ensembles. ssi_blocks : list of lists State Specific Information statistics for each feature, for each block. """ - + # Define the block limits ssi_blocks = [] block_lengths = [] frameno = 0 - while frameno < min(len(all_data_a),len(all_data_b)): + while frameno < min(len(all_data_a), len(all_data_b)): if cumdist is True: block_lengths.append([0, frameno+blockanlen]) else: block_lengths.append([frameno, frameno+blockanlen]) frameno += blockanlen - + # Run the SSI analysis on each block for bl in block_lengths: - + block_data_a = all_data_a[bl[0]:bl[1]] block_data_b = all_data_b[bl[0]:bl[1]] if group_feat: features_a, block_data_a = get_multivar_res(features_a, block_data_a) features_b, block_data_b = get_multivar_res(features_b, block_data_b) - + discrete_states = get_discrete_states(block_data_a, block_data_b, discretize=discretize, pbc=pbc) print('block length = ', bl) - ssi_names, data_ssi = ssi_ensemble_analysis(features_a, features_b, block_data_a, block_data_b, discrete_states, verbose=True) + ssi_names, data_ssi = ssi_ensemble_analysis(features_a, features_b, block_data_a, block_data_b, discrete_states, verbose=verbose) ssi_blocks.append(data_ssi) ssi_names, ssi_blocks = np.transpose(ssi_names), np.transpose(ssi_blocks) @@ -91,25 +91,25 @@ def ssi_block_analysis(features_a, features_b, all_data_a, all_data_b, -def relen_block_analysis(features_a, features_b, all_data_a, all_data_b, +def relen_block_analysis(features_a, features_b, all_data_a, all_data_b, blockanlen=10000, cumdist=False, verbose=True): """ Block analysis on the relative entropy metrics for each feature from two ensembles. - + Parameters ---------- features_a : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). features_b : list of str - Feature names of the first ensemble. + Feature names of the first ensemble. Can be obtained from features object via .describe(). - Must be the same as features_a. Provided as a sanity check. + Must be the same as features_a. Provided as a sanity check. all_data_a : float array - Trajectory data from the first ensemble. Format: [frames,frame_data]. + Trajectory data from the first ensemble. Format: [frames, frame_data]. all_data_b : float array - Trajectory data from the second ensemble. Format: [frames,frame_data]. + Trajectory data from the second ensemble. Format: [frames, frame_data]. blockanlen : int, optional Length of block to be used in the block analysis. Trajectory is then segmented into X equal size blocks. The default is None. @@ -125,34 +125,34 @@ def relen_block_analysis(features_a, features_b, all_data_a, all_data_b, List of relative entropy analysis outputs for each block. """ - - relen_blocks=[] + + relen_blocks=[] block_lengths=[] frameno=0 - while frameno < min(len(all_data_a),len(all_data_b)): + while frameno < min(len(all_data_a), len(all_data_b)): if cumdist is True: - block_lengths.append([0,frameno+blockanlen]) + block_lengths.append([0, frameno+blockanlen]) else: - block_lengths.append([frameno,frameno+blockanlen]) + block_lengths.append([frameno, frameno+blockanlen]) frameno+=blockanlen - + for bl in block_lengths: block_data_a = all_data_a[bl[0]:bl[1]] block_data_b = all_data_b[bl[0]:bl[1]] - print('block length = ', bl) - relen = relative_entropy_analysis(features_a, features_b, block_data_a, block_data_b, verbose=True) + print('block length = ', bl) + relen = relative_entropy_analysis(features_a, features_b, block_data_a, block_data_b, verbose=verbose) relen_blocks.append(relen) - + np.save('relen_bl'+str(blockanlen), np.transpose(np.array(relen_blocks))) - + return np.transpose(relen_blocks) def _pop_arr_val(listid, pop_val): """ - Remove value from list. Necessary for SEM calculations which include an - error value of -1 for SSI. + Remove value from list. Necessary for SEM calculations which include an + error value of -1 for SSI. Parameters ---------- @@ -220,7 +220,7 @@ def ssi_sem_analysis(ssi_namelist, ssi_blocks, write_plot=True, expfit=False, pl value upon full convergence. Not yet fully accurate. The default is False. plot_dir : str, optional Directory in which to save the plots (if write_plots == True) - + Returns ------- avsemvals : list of lists @@ -231,64 +231,64 @@ def ssi_sem_analysis(ssi_namelist, ssi_blocks, write_plot=True, expfit=False, pl SSI values for each block, for each residue type. """ - - ssi_names = [string[:3] for string in ssi_namelist] + + ssi_names = [string[:3] for string in ssi_namelist] resnames = list(set(ssi_names)) resids = [] - + for i in range(len(resnames)): resids.append(list(np.where(np.array(ssi_names) == resnames[i])[0])) - + resssivals = [] avresssivals=[] avsemvals=[] - + arr = _pop_arr_val(ssi_blocks, -1) - + for i in range(len(resids)): resssivals.append([arr[index] for index in resids[i]]) - avresssivals.append(list(np.average(np.array([arr[index] for index in resids[i]],dtype=object),axis=0))) + avresssivals.append(list(np.average(np.array([arr[index] for index in resids[i]], dtype=object), axis=0))) avsemvals.append([scipy.stats.sem(avresssivals[-1][:seg]) for seg in range(len(avresssivals[-1]))]) - if write_plot is True: + if write_plot is True: if not os.path.exists(plot_dir): os.makedirs(plot_dir) - + for i in range(len(resnames)): - + x=list(range(len(avsemvals[i][2:]))) y=avsemvals[i][2:] - - + + plt.figure() plt.ion() - plt.scatter(x, y,label='raw data',marker='x',color='r') + plt.scatter(x, y, label='raw data', marker='x', color='r') plt.title(resnames[i]) - plt.xlabel('Block # (in steps of 10,000 frames per simulation)') + plt.xlabel('Block # (in steps of 10, 000 frames per simulation)') plt.ylabel('SSI standard error for residue type') ## Convergence Test if expfit is True: expofit=np.polyfit(x, np.log(y), 1) expy=[np.exp(expofit[0]*xval+expofit[1]) for xval in x] - + a=expofit[1] b=expofit[0] c=min(expy) - p0=[a,b,c] - popt, pcov = curve_fit(_expfunc, x, y,p0=p0) - x1 = np.linspace(min(x),200,num =1700) + p0=[a, b, c] + popt, pcov = curve_fit(_expfunc, x, y, p0=p0) + x1 = np.linspace(min(x), 200, num =1700) y1 = _expfunc(x1, *popt) - plt.plot(x1, y1, label='Exp. fit',alpha=0.75) - plt.axhline(popt[-1],label='Converged value =~: ' +str(round(popt[-1],5)),linestyle='--',color='k') + plt.plot(x1, y1, label='Exp. fit', alpha=0.75) + plt.axhline(popt[-1], label='Converged value =~: ' +str(round(popt[-1], 5)), linestyle='--', color='k') plt.legend() - plt.ioff() + plt.ioff() plt.savefig(plot_dir+'/' + resnames[i] + plot_prefix + 'standarderrorSSI.png') - - + + return avsemvals, avresssivals, resssivals - + def relen_sem_analysis(relen_dat, write_plot=True, expfit=False, plot_dir='./SEM_plots', plot_prefix=''): """ Standard error analysis for the block averages. @@ -319,41 +319,41 @@ def relen_sem_analysis(relen_dat, write_plot=True, expfit=False, plot_dir='./SEM relen_names = [relen_i[0][0].split(' ')[2] for relen_i in relen_dat] namesnodups = list(set(relen_names)) - + matching_indices = [] - + for i in namesnodups: matching_indices.append(list(np.where(np.array(relen_names)==i)[0])) - - + + resrelenvals = [] avresrelenvals=[] avsemvals=[] - + for i in range(len(matching_indices)): datain=[list(relen_dat[index][1])[:-1] for index in matching_indices[i]] respre = [] for sub in range(len(datain)): respre.append([float(val) for val in datain[sub]]) resrelenvals.append(respre) - avresrelenvals.append(list(np.average(np.array(resrelenvals[-1]),axis=0))) + avresrelenvals.append(list(np.average(np.array(resrelenvals[-1]), axis=0))) avsemvals.append([scipy.stats.sem(avresrelenvals[-1][:seg]) for seg in range(len(avresrelenvals[-1]))]) - + ## Plotting the sem over each block to see the convergence if write_plot is True: if not os.path.exists(plot_dir): os.makedirs(plot_dir) for i in range(len(namesnodups)): print("plotting res", i, namesnodups[i]) - + x=list(range(len(avsemvals[i][2:]))) y=avsemvals[i][2:] - - plt.figure() + + plt.figure() plt.ion() - plt.scatter(x, y,label='raw data',marker='x',color='r') + plt.scatter(x, y, label='raw data', marker='x', color='r') plt.title(namesnodups[i]) - plt.xlabel('Block # (in steps of 10,000 frames per simulation)') + plt.xlabel('Block # (in steps of 10, 000 frames per simulation)') plt.ylabel('JSD average standard error for residue type') if expfit is True: expofit=np.polyfit(x, np.log(y), 1) @@ -361,13 +361,13 @@ def relen_sem_analysis(relen_dat, write_plot=True, expfit=False, plot_dir='./SEM a=expofit[1] b=expofit[0] c=min(expy) - p0=[a,b,c] - popt, pcov = curve_fit(_expfunc, x, y,p0=p0) - x1 = np.linspace(min(x),200,num =1700) + p0=[a, b, c] + popt, pcov = curve_fit(_expfunc, x, y, p0=p0) + x1 = np.linspace(min(x), 200, num =1700) y1 = _expfunc(x1, *popt) - plt.plot(x1, y1, label='Exp. fit',alpha=0.75) - plt.axhline(popt[-1],label='Converged value =~: ' +str(round(popt[-1],5)),linestyle='--',color='k') - plt.legend() + plt.plot(x1, y1, label='Exp. fit', alpha=0.75) + plt.axhline(popt[-1], label='Converged value =~: ' +str(round(popt[-1], 5)), linestyle='--', color='k') + plt.legend() plt.ioff() plt.savefig(plot_dir+'/' + namesnodups[i] + plot_prefix + 'standarderrorJSD.png') @@ -383,13 +383,13 @@ def relen_sem_analysis(relen_dat, write_plot=True, expfit=False, plot_dir='./SEM # gro1 = '../../tutorial/mor-data/11426_dyn_151.pdb' # gro2 = '../../tutorial/mor-data/11426_dyn_151.pdb' -# start_frame=0 -# a_rec = get_structure_features(gro1, +# start_frame=0 +# a_rec = get_structure_features(gro1, # xtc1, # start_frame, features=['sc-torsions']) # a_rec_feat, a_rec_data = a_rec -# b_rec = get_structure_features(gro2, +# b_rec = get_structure_features(gro2, # xtc2, # start_frame, features=['sc-torsions']) # b_rec_feat, b_rec_data = b_rec @@ -397,15 +397,15 @@ def relen_sem_analysis(relen_dat, write_plot=True, expfit=False, plot_dir='./SEM # # relen_dat = relen_block_analysis(a_rec_feat['sc-torsions'], # # b_rec_feat['sc-torsions'], # # a_rec_data['sc-torsions'], -# # b_rec_data['sc-torsions'], +# # b_rec_data['sc-torsions'], # # blockanlen=1000, cumdist=False, verbose=True) - + # # resrelenvals, avresrelenvals, avsemvals = relen_sem_analysis(relen_dat) # ssi_names, ssi_dat = ssi_block_analysis(a_rec_feat['sc-torsions'], # b_rec_feat['sc-torsions'], # a_rec_data['sc-torsions'], -# b_rec_data['sc-torsions'], +# b_rec_data['sc-torsions'], # blockanlen=2500, pbc=True, # discretize='gaussian', group_feat=True, # cumdist=False, verbose=True) diff --git a/pensa/comparison/visualization.py b/pensa/comparison/visualization.py index 0cb2f5a0..1ebe6358 100644 --- a/pensa/comparison/visualization.py +++ b/pensa/comparison/visualization.py @@ -3,23 +3,18 @@ import scipy.stats import scipy.spatial import scipy.spatial.distance -import pyemma -from pyemma.util.contexts import settings import MDAnalysis as mda import matplotlib.pyplot as plt -import os from pensa.features import * - - -def residue_visualization(names, data, ref_filename, pdf_filename, pdb_filename, - selection='max', y_label='max. JS dist. of BB torsions', +def residue_visualization(names, data, ref_filename, pdf_filename, pdb_filename, + selection='max', y_label='max. JS dist. of BB torsions', offset=0): """ Visualizes features per residue as plot and in PDB files. - Assumes values from 0 to 1. - + Assumes values from 0 to 1. + Parameters ---------- names : str array @@ -32,66 +27,74 @@ def residue_visualization(names, data, ref_filename, pdf_filename, pdb_filename, Name of the PDF file to save the plot. pdb_filename : str Name of the PDB file to save the structure with the values to visualize. - selection str, default='max' - How to select the value to visualize for each residue from all its features - Options: 'max', 'min'. + selection : str, default='max' + How to select the value to visualize for each residue from all its features + Options: 'max', 'min', 'avg'. y_label : str, default='max. JS dist. of BB torsions' Label of the y axis of the plot. offset : int, default=0 Number to subtract from the residue numbers that are loaded from the reference file. - + Returns ------- vis_resids : int array Residue numbers. vis_values : float array Values of the quantity to be visualized. - + """ # -- INITIALIZATION -- + assert selection in ['avg', 'max', 'min'] # Structure to use for visualization u = mda.Universe(ref_filename) u.residues.resids -= offset vis_resids = u.residues.resids # Output values - default = 0 if selection=='max' else 1 + if selection == 'max': + default = 0 + elif selection == 'min': + default = 1 + else: + default = np.nan vis_values = default*np.ones(len(vis_resids)) # -- VALUE ASSIGNMENT -- - for i,name in enumerate(names): + for i, name in enumerate(names): # To each residue ... - resid = int( name.split(' ')[-1].replace(')','') ) + resid = int(name.split(' ')[-1].replace(')', '')) index = np.where(vis_resids == resid)[0][0] # ... assign the difference measures of the torsion angle with the higher (or lower) value if selection == 'max': vis_values[index] = np.maximum(vis_values[index], data[i]) elif selection == 'min': vis_values[index] = np.minimum(vis_values[index], data[i]) + elif selection == 'avg': + vis_values[index] = np.average(data[i]) # -- FIGURE -- - fig,ax = plt.subplots(1,1,figsize=[4,3],dpi=300) + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) # Plot values against residue number ax.bar(vis_resids, vis_values, width=1) - ax.set_ylim(0,1) + ax.set_ylim(0, 1) # Labels ax.set_xlabel('residue number') ax.set_ylabel(y_label) fig.tight_layout() # Save the figure - fig.savefig(pdf_filename,dpi=300) + fig.savefig(pdf_filename, dpi=300) # -- PDB FILE -- u.add_TopologyAttr('tempfactors') # Write values as beta-factors ("tempfactors") to a PDB file for res in range(len(vis_values)): u.residues[res].atoms.tempfactors = vis_values[res] - u.atoms.write(pdb_filename) - return vis_resids, vis_values - + u.atoms.write(pdb_filename) + return vis_resids, vis_values + def pair_features_heatmap(feat_names, feat_diff, plot_filename, separator=' - ', num_drop_char=0, sort_by_pos=None, numerical_sort=False, vmin=None, vmax=None, symmetric=True, cbar_label=None): """ - Visualizes data per feature pair in a heatmap. - + Visualizes data per feature pair in a heatmap. + Parameters ---------- feat_names : str array @@ -105,7 +108,7 @@ def pair_features_heatmap(feat_names, feat_diff, plot_filename, separator=' - ', num_drop_char : int Number of characters to drop at the beginning of the feature name. Defaults to 0. - sort_by_pos : int + sort_by_pos : int Position in the name of the feature part of the quantity by which it is to be sorted. Assumes that the name is split by ' ' (single whitespace). Counting is 0-based. If None, the entire name of the feature part is sorted by numpy.unique(). @@ -118,23 +121,23 @@ def pair_features_heatmap(feat_names, feat_diff, plot_filename, separator=' - ', vmax : float, optional Maximum value for the heatmap. symmetric : bool, optional - The matrix is symmetric and values provided only for the upper or lower triangle. + The matrix is symmetric and values provided only for the upper or lower triangle. Defaults to True. cbar_label : str, optional Label for the color bar. - + Returns ------- diff : float array Matrix with the values of the difference/divergence. - + """ # Create lists of all pairs of feature parts part1_list = [] part2_list = [] for name in feat_names: split_name = name[num_drop_char:].split(separator) - assert len(split_name) == 2 # TODO: add warning + assert len(split_name) == 2 # TODO: add warning part1, part2 = split_name part1_list.append(part1) part2_list.append(part2) @@ -142,27 +145,29 @@ def pair_features_heatmap(feat_names, feat_diff, plot_filename, separator=' - ', # Sort the list if desired if sort_by_pos is not None: if numerical_sort: - sortpos = np.array([int(part.split(' ')[sort_by_pos]) for part in all_parts],dtype=int) + sortpos = np.array([int(part.split(' ')[sort_by_pos]) + for part in all_parts], dtype=int) else: - sortpos = np.array([part.split(' ')[sort_by_pos] for part in all_parts]) + sortpos = np.array([part.split(' ')[sort_by_pos] + for part in all_parts]) all_parts = all_parts[np.argsort(sortpos)] # Initialize the matrix to store the values size = len(all_parts) - diff = np.zeros([size,size]) + diff = np.zeros([size, size]) # Write the values into the matrix - for n,name in enumerate(feat_names): + for n, name in enumerate(feat_names): part1, part2 = name[num_drop_char:].split(separator) i = np.where(all_parts == part1) j = np.where(all_parts == part2) - diff[i,j] = feat_diff[n] + diff[i, j] = feat_diff[n] if symmetric: - diff[j,i] = feat_diff[n] + diff[j, i] = feat_diff[n] # Plot it as a heat map - fig,ax = plt.subplots(1,1,figsize=[6,4],dpi=300) + fig, ax = plt.subplots(1, 1, figsize=[6, 4], dpi=300) img = ax.imshow(diff, vmin=vmin, vmax=vmax) ax.xaxis.set_ticks_position('top') - ax.xaxis.set_tick_params(length=0,width=0) - ax.yaxis.set_tick_params(length=0,width=0) + ax.xaxis.set_tick_params(length=0, width=0) + ax.yaxis.set_tick_params(length=0, width=0) ax.set_xticks(np.arange(size)) ax.set_yticks(np.arange(size)) ax.set_xticklabels(all_parts) @@ -170,15 +175,15 @@ def pair_features_heatmap(feat_names, feat_diff, plot_filename, separator=' - ', ax.xaxis.set_label_position('top') fig.colorbar(img, ax=ax, label=cbar_label) fig.tight_layout() - fig.savefig(plot_filename,dpi=300) + fig.savefig(plot_filename, dpi=300) return diff - - + + def resnum_heatmap(feat_names, feat_diff, plot_filename, res1_pos=2, res2_pos=6, vmin=None, vmax=None, symmetric=True, verbose=False, cbar_label=None, tick_step=50): """ - Visualizes data per residue pair in a heatmap. - + Visualizes data per residue pair in a heatmap. + Parameters ---------- feat_names : str array @@ -196,7 +201,7 @@ def resnum_heatmap(feat_names, feat_diff, plot_filename, res1_pos=2, res2_pos=6, vmax : float, optional, default = None Maximum value for the heatmap. symmetric : bool, optional, default = True - The matrix is symmetric and values provided only for the upper or lower triangle. + The matrix is symmetric and values provided only for the upper or lower triangle. Defaults to True. verbose : bool, optional, default = False Print numbers of first and last residue. Defaults to True. @@ -204,39 +209,41 @@ def resnum_heatmap(feat_names, feat_diff, plot_filename, res1_pos=2, res2_pos=6, Label for the color bar. tick_step : int, optional, default = 50 Step between two ticks on the plot axes. - + Returns ------- diff : float array Matrix with the values of the difference/divergence. - + """ # Find first and last residue rn1 = [int(fn.split(' ')[res1_pos]) for fn in feat_names] rn2 = [int(fn.split(' ')[res2_pos]) for fn in feat_names] - resnums = np.concatenate([np.array(rn1,dtype=int),np.array(rn2,dtype=int)]) + resnums = np.concatenate( + [np.array(rn1, dtype=int), np.array(rn2, dtype=int)]) first_res = resnums.min() - last_res = resnums.max() - if verbose: print('first res:', first_res, ', last res:', last_res) - # Create a 2D array with the values + last_res = resnums.max() + if verbose: + print('first res:', first_res, ', last res:', last_res) + # Create a 2D array with the values size = last_res - first_res + 1 - diff = np.zeros([size,size]) + diff = np.zeros([size, size]) for n, name in enumerate(feat_names): splitname = name.split(' ') - resi,resj = int(splitname[res1_pos]), int(splitname[res2_pos]) + resi, resj = int(splitname[res1_pos]), int(splitname[res2_pos]) i = resi - first_res j = resj - first_res - diff[i,j] = feat_diff[n] + diff[i, j] = feat_diff[n] if symmetric: - diff[j,i] = feat_diff[n] + diff[j, i] = feat_diff[n] # Plot it as a heat map - fig,ax = plt.subplots(1,1,figsize=[6,4],dpi=300) + fig, ax = plt.subplots(1, 1, figsize=[6, 4], dpi=300) img = ax.imshow(diff, vmin=vmin, vmax=vmax) ax.xaxis.set_ticks_position('top') # Find position for the first tick first_tick = 0 while first_res > first_tick: - first_tick += tick_step + first_tick += tick_step # Ticks and labels ax.set_xticks(np.arange(first_tick-first_res, size, tick_step)) ax.set_yticks(np.arange(first_tick-first_res, size, tick_step)) @@ -247,20 +254,20 @@ def resnum_heatmap(feat_names, feat_diff, plot_filename, res1_pos=2, res2_pos=6, ax.set_ylabel('residue number') fig.colorbar(img, ax=ax, label=cbar_label) fig.tight_layout() - fig.savefig(plot_filename,dpi=300) + fig.savefig(plot_filename, dpi=300) return diff - - -def distances_visualization(dist_names, dist_diff, plot_filename, - vmin=None, vmax=None, verbose=True, + + +def distances_visualization(dist_names, dist_diff, plot_filename, + vmin=None, vmax=None, verbose=True, cbar_label=None, tick_step=50): """ - Visualizes distance features for pairs of residues in a heatmap. - + Visualizes distance features for pairs of residues in a heatmap. + Parameters ---------- dist_names : str array - Names of the distances in PyEMMA nomenclature + Names of the distances in PyEMMA nomenclature (contain residue IDs at position [2] and [6] when separated by ' '). dist_diff : float array Data for each distance feature. @@ -281,12 +288,11 @@ def distances_visualization(dist_names, dist_diff, plot_filename, ------- diff : float array Distance matrix. - + """ - if verbose: print('Plotting heatmap for distance features.') + if verbose: + print('Plotting heatmap for distance features.') diff = resnum_heatmap(dist_names, dist_diff, plot_filename, res1_pos=2, res2_pos=6, vmin=vmin, vmax=vmax, verbose=verbose, cbar_label=cbar_label, tick_step=tick_step) return diff - - diff --git a/pensa/dimensionality/pca.py b/pensa/dimensionality/pca.py index 2866e474..0c453c6a 100644 --- a/pensa/dimensionality/pca.py +++ b/pensa/dimensionality/pca.py @@ -1,10 +1,10 @@ +import warnings import numpy as np -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda import matplotlib.pyplot as plt -from pensa.preprocessing import sort_coordinates, merge_and_sort_coordinates -from .visualization import project_on_eigenvector, sort_traj_along_projection +from sklearn.decomposition import PCA +from pensa.preprocessing import merge_and_sort_coordinates +from pensa.comparison import feature_correlation +from .visualization import project_on_eigenvector_pca, sort_traj_along_projection # --- METHODS FOR PRINCIPAL COMPONENT ANALYSIS --- @@ -12,32 +12,33 @@ # http://www.emma-project.org/latest/api/generated/pyemma.coordinates.pca.html -def calculate_pca(data, dim=-1): +def calculate_pca(data, dim=None): """ - Performs a PyEMMA PCA on the provided data. - + Performs a scikit-learn PCA on the provided data. + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. dim : int, optional, default = -1 - The number of dimensions (principal components) to project onto. + The number of dimensions (principal components) to project onto. -1 means all numerically available dimensions will be used. - + Returns ------- pca : PCA obj Principal components information. - + """ - pca = pyemma.coordinates.pca(data, dim=dim) + pca = PCA(n_components=dim) + pca.fit(data) return pca def pca_eigenvalues_plot(pca, num=12, plot_file=None): """ - Plots the highest eigenvalues over the numberr of the principal components. - + Plots the highest eigenvalues over the number of the principal components. + Parameters ---------- pca : PCA obj @@ -46,32 +47,34 @@ def pca_eigenvalues_plot(pca, num=12, plot_file=None): Number of eigenvalues to plot. plot_file : str, optional, default = None Path and name of the file to save the plot. - + """ # Plot eigenvalues over component numbers - fig,ax = plt.subplots(1, 1, figsize=[4,3], dpi=300) - componentnr = np.arange(num)+1 - eigenvalues = pca.eigenvalues[:num] + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) + componentnr = np.arange(num)+1 + eigenvalues = pca.explained_variance_[:num] ax.bar(componentnr, eigenvalues) ax.set_xlabel('component number') ax.set_ylabel('eigenvalue') fig.tight_layout() # Save the figure to a file - if plot_file: fig.savefig(plot_file, dpi=300) + if plot_file: + fig.savefig(plot_file, dpi=300) return componentnr, eigenvalues -def pca_features(pca, features, num, threshold, plot_file=None, add_labels=False): +def pca_features(pca, features, data, num, threshold, plot_file=None, add_labels=False): """ Prints relevant features and plots feature correlations. - + Parameters ---------- pca : PCA obj The PCA of which to plot the features. features : list of str - Features for which the PCA was performed. - (obtained from features object via .describe()). + Names of the features for which the PCA was performed. + data : float array + Trajectory data [frames, frame_data]. num : float Number of feature correlations to plot. threshold : float @@ -80,45 +83,51 @@ def pca_features(pca, features, num, threshold, plot_file=None, add_labels=False Path and name of the file to save the plot. add_labels : bool, optional, default = False Add labels of the features to the x axis. - - + + """ + warnings.warn("The function pca_features in versions > 0.2.8 needs the data for the features, not only their names!") + # Project the trajectory data on the principal components + projection = get_components_pca(data, num, pca)[1] # Plot the highest PC correlations and print relevant features test_graph = [] test_corr = [] height = num*2+2 if add_labels else num*2 - fig,ax = plt.subplots(num,1,figsize=[4,height],dpi=300,sharex=True) + fig, ax = plt.subplots(num, 1, figsize=[4, height], dpi=300, sharex=True) + pca_feature_PC_correlation = feature_correlation(data, projection) for i in range(num): - relevant = pca.feature_PC_correlation[:,i]**2 > threshold**2 - print("Features with abs. corr. above a threshold of %3.1f for PC %i:"%(threshold, i+1)) + relevant = pca_feature_PC_correlation[:, i]**2 > threshold**2 + print("Features with abs. corr. above a threshold of %3.1f for PC %i:" % ( + threshold, i+1)) for j, ft in enumerate(features): if relevant[j]: - print(ft, "%6.3f"%(pca.feature_PC_correlation[j,i])) - test_corr.append(pca.feature_PC_correlation[j,i]) - ax[i].bar(np.arange(len(features)), pca.feature_PC_correlation[:,i]) - ax[i].set_ylabel('corr. with PC%i'%(i+1)) - test_graph.append(pca.feature_PC_correlation[:,i]) + print(ft, "%6.3f" % (pca_feature_PC_correlation[j, i])) + test_corr.append(pca_feature_PC_correlation[j, i]) + ax[i].bar(np.arange(len(features)), pca_feature_PC_correlation[:, i]) + ax[i].set_ylabel('corr. with PC%i' % (i+1)) + test_graph.append(pca_feature_PC_correlation[:, i]) if add_labels: ax[-1].set_xticks(np.arange(len(features))) - ax[-1].set_xticklabels(features,rotation=90) + ax[-1].set_xticklabels(features, rotation=90) else: ax[-1].set_xlabel('feature index') fig.tight_layout() # Save the figure to a file - if plot_file: fig.savefig(plot_file,dpi=300) + if plot_file: + fig.savefig(plot_file, dpi=300) return test_graph, test_corr - - + + def project_on_pc(data, ev_idx, pca=None, dim=-1): """ Projects a trajectory onto an eigenvector of its PCA. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. ev_idx : int - Index of the eigenvector to project on (starts with zero). + Index of the eigenvector to project on (starts with zero). pca : PCA obj, optional, default = None Information of pre-calculated PCA. Must be calculated for the same features (but not necessarily the same trajectory). @@ -129,25 +138,26 @@ def project_on_pc(data, ev_idx, pca=None, dim=-1): ------- projection : float array Value along the PC for each frame. - + """ # Perform PCA if none is provided. - if pca is None: pca = calculate_pca(data) + if pca is None: + pca = calculate_pca(data) # Project the features onto the principal components. - projection = project_on_eigenvector(data, ev_idx, pca) + projection = project_on_eigenvector_pca(data, ev_idx, pca) return projection - + def get_components_pca(data, num, pca=None, dim=-1, prefix=''): """ Projects a trajectory onto the first num eigenvectors of its PCA. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. num : int - Number of eigenvectors to project on. + Number of eigenvectors to project on. pca : PCA obj, optional, default = None Information of pre-calculated PCA. Must be calculated for the same features (but not necessarily the same trajectory). @@ -156,42 +166,43 @@ def get_components_pca(data, num, pca=None, dim=-1, prefix=''): Only used if tica is not provided. prefix : str, optional, default = '' First part of the component names. Second part is "PC"+ - + Returns ------- comp_names : list Names/numbers of the components. components : float array - Component data [frames,components] - + Component data [frames, components] + """ # Perform PCA if none is provided - if pca is None: calculate_pca(data) + if pca is None: + calculate_pca(data) # Project the features onto the principal components comp_names = [] components = [] for ev_idx in range(num): projection = np.zeros(data.shape[0]) for ti in range(data.shape[0]): - projection[ti] = np.dot(data[ti],pca.eigenvectors[:,ev_idx]) + projection[ti] = np.dot(data[ti], pca.components_[ev_idx]) components.append(projection) comp_names.append(prefix+'PC'+str(ev_idx+1)) - # Return the names and data + # Return the names and data return comp_names, np.array(components).T - + def sort_traj_along_pc(data, top, trj, out_name, pca=None, num_pc=3, start_frame=0): """ Sort a trajectory along principal components. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. top : str - File name of the reference topology for the trajectory. + File name of the reference topology for the trajectory. trj : str - File name of the trajetory from which the frames are picked. + File name of the trajetory from which the frames are picked. Should be the same as data was from. out_name : str Core part of the name of the output files @@ -203,7 +214,7 @@ def sort_traj_along_pc(data, top, trj, out_name, pca=None, num_pc=3, start_frame Sort along the first num_pc principal components. start_frame : int, optional, default = 0 Offset of the data with respect to the trajectories (defined below). - + Returns ------- sorted_proj: list @@ -215,33 +226,34 @@ def sort_traj_along_pc(data, top, trj, out_name, pca=None, num_pc=3, start_frame """ # Calculate the principal components if they are not given. - if pca is None: calculate_pca(data, dim=num_pc) + if pca is None: + calculate_pca(data, dim=num_pc) # Sort the trajectory along them. sorted_proj, sorted_indices_data, sorted_indices_traj = sort_traj_along_projection( - data, pca, top, trj, out_name, num_comp=num_pc, start_frame = start_frame - ) + data, pca, top, trj, out_name, num_comp=num_pc, start_frame=start_frame + ) return sorted_proj, sorted_indices_data, sorted_indices_traj def sort_trajs_along_common_pc(data_a, data_b, top_a, top_b, trj_a, trj_b, out_name, num_pc=3, start_frame=0): """ Sort two trajectories along their most important common principal components. - + Parameters ---------- data_a : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. data_b : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. top_a : str - Reference topology for the first trajectory. + Reference topology for the first trajectory. top_b : str - Reference topology for the second trajectory. + Reference topology for the second trajectory. trj_a : str - First of the trajetories from which the frames are picked. + First of the trajetories from which the frames are picked. Should be the same as data_a was from. trj_b : str - Second of the trajetories from which the frames are picked. + Second of the trajetories from which the frames are picked. Should be the same as data_b was from. out_name : str Core part of the name of the output files. @@ -258,11 +270,12 @@ def sort_trajs_along_common_pc(data_a, data_b, top_a, top_b, trj_a, trj_b, out_n Sorted indices of the data array for each principal component sorted_indices_traj : list Sorted indices of the coordinate frames for each principal component - + """ sorted_proj, sorted_indices_data, sorted_indices_traj = sort_mult_trajs_along_common_pc( - [data_a, data_b], [top_a, top_b], [trj_a, trj_b], out_name, num_pc=num_pc, start_frame = start_frame - ) + [data_a, data_b], [top_a, top_b], [ + trj_a, trj_b], out_name, num_pc=num_pc, start_frame=start_frame + ) return sorted_proj, sorted_indices_data, sorted_indices_traj @@ -273,7 +286,7 @@ def sort_mult_trajs_along_common_pc(data, top, trj, out_name, num_pc=3, start_fr Parameters ---------- data : list of float arrays - List of trajectory data arrays, each [frames,frame_data]. + List of trajectory data arrays, each [frames, frame_data]. top : list of str Reference topology files. trj : list of str @@ -302,13 +315,13 @@ def sort_mult_trajs_along_common_pc(data, top, trj, out_name, num_pc=3, start_fr start_frame *= np.ones(num_traj) start_frame = start_frame.tolist() # Combine the input data - all_data = np.concatenate(data,0) + all_data = np.concatenate(data, 0) # Calculate the principal component pca = calculate_pca(all_data) # Initialize output sorted_proj = [] sorted_indices_data = [] - sorted_indices_traj = [] + sorted_indices_traj = [] # Loop over principal components. for evi in range(num_pc): # Project the combined data on the principal component @@ -317,9 +330,8 @@ def sort_mult_trajs_along_common_pc(data, top, trj, out_name, num_pc=3, start_fr out_xtc = out_name+"_pc"+str(evi+1)+".xtc" proj_sort, sort_idx, oidx_sort = merge_and_sort_coordinates( proj, top, trj, out_xtc, start_frame=start_frame, verbose=False - ) + ) sorted_proj.append(proj_sort) sorted_indices_data.append(sort_idx) - sorted_indices_traj.append(oidx_sort) + sorted_indices_traj.append(oidx_sort) return sorted_proj, sorted_indices_data, sorted_indices_traj - diff --git a/pensa/dimensionality/tica.py b/pensa/dimensionality/tica.py index 1da7db0e..3787f238 100644 --- a/pensa/dimensionality/tica.py +++ b/pensa/dimensionality/tica.py @@ -1,45 +1,43 @@ import numpy as np -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda +import deeptime import matplotlib.pyplot as plt -from pensa.preprocessing import sort_coordinates, merge_and_sort_coordinates -from .visualization import project_on_eigenvector, sort_traj_along_projection +from pensa.preprocessing import merge_and_sort_coordinates +from .visualization import project_on_eigenvector_tica, sort_traj_along_projection # --- METHODS FOR TIME-LAGGED INDEPENDENT COMPONENT ANALYSIS --- -# http://emma-project.org/latest/api/generated/pyemma.coordinates.tica.html +# https://deeptime-ml.github.io/latest/api/generated/deeptime.decomposition.TICA.html -def calculate_tica(data, dim=-1, lag=10): +def calculate_tica(data, dim=None, lag=10): """ - Performs a PyEMMA TICA on the provided data. - + Performs time-lagged independent component analysis (TICA) on the provided data. + Parameters ---------- data : float array - Trajectory data. Format: [frames,frame_data]. + Trajectory data. Format: [frames, frame_data]. dim : int, optional, default -1 - The number of dimensions (independent components) to project onto. + The number of dimensions (independent components) to project onto. -1 means all numerically available dimensions will be used. lag : int, optional, default = 10 The lag time, in multiples of the input time step. - + Returns ------- tica : TICA obj Time-lagged independent component information. - + """ - tica = pyemma.coordinates.tica(data, lag=lag) - return tica + tica = deeptime.decomposition.TICA(lagtime=lag, dim=dim).fit(data) + return tica.fetch_model() def tica_eigenvalues_plot(tica, num=12, plot_file=None): """ Plots the highest eigenvalues over the number of the time-lagged independent components. - + Parameters ---------- tica : TICA obj @@ -48,25 +46,27 @@ def tica_eigenvalues_plot(tica, num=12, plot_file=None): Number of eigenvalues to plot. plot_file : str, optional, default = None Path and name of the file to save the plot. - + """ # Plot eigenvalues over component numbers. - fig,ax = plt.subplots(1, 1, figsize=[4,3], dpi=300) - componentnr = np.arange(num)+1 - eigenvalues = tica.eigenvalues[:num] + fig, ax = plt.subplots(1, 1, figsize=[4, 3], dpi=300) + componentnr = np.arange(num)+1 + eigenvalues = tica.singular_values[:num] + print(tica.__dict__) ax.bar(componentnr, eigenvalues) ax.set_xlabel('component number') ax.set_ylabel('eigenvalue') fig.tight_layout() # Save the figure to a file. - if plot_file: fig.savefig(plot_file, dpi=300) + if plot_file: + fig.savefig(plot_file, dpi=300) return componentnr, eigenvalues def tica_features(tica, features, num, threshold, plot_file=None, add_labels=False): """ Prints relevant features and plots feature correlations. - + Parameters ---------- tica : TICA obj @@ -82,38 +82,41 @@ def tica_features(tica, features, num, threshold, plot_file=None, add_labels=Fal Path and name of the file to save the plot. add_labels : bool, optional, default = False Add labels of the features to the x axis. - + """ # Plot the highest TIC correlations and print relevant features. height = num*2+2 if add_labels else num*2 - fig,ax = plt.subplots(num,1,figsize=[4,height],dpi=300,sharex=True) + fig, ax = plt.subplots(num, 1, figsize=[4, height], dpi=300, sharex=True) for i in range(num): - relevant = tica.feature_TIC_correlation[:,i]**2 > threshold**2 - print("Features with abs. corr. above a threshold of %3.1f for TIC %i:"%(threshold, i+1)) + relevant = tica.feature_component_correlation[:, i]**2 > threshold**2 + print("Features with abs. corr. above a threshold of %3.1f for TIC %i:" % ( + threshold, i+1)) for j, ft in enumerate(features): - if relevant[j]: print(ft, "%6.3f"%(tica.feature_TIC_correlation[j,i])) - ax[i].plot(tica.feature_TIC_correlation[:,i]) - test_feature = tica.feature_TIC_correlation[:,i] - ax[i].set_ylabel('corr. with TIC%i'%(i+1)) + if relevant[j]: + print(ft, "%6.3f" % (tica.feature_component_correlation[j, i])) + ax[i].plot(tica.feature_component_correlation[:, i]) + test_feature = tica.feature_component_correlation[:, i] + ax[i].set_ylabel('corr. with TIC%i' % (i+1)) if add_labels: ax[-1].set_xticks(np.arange(len(features))) - ax[-1].set_xticklabels(features,rotation=90) + ax[-1].set_xticklabels(features, rotation=90) else: ax[-1].set_xlabel('feature index') fig.tight_layout() # Save the figure to a file. - if plot_file: fig.savefig(plot_file,dpi=300) + if plot_file: + fig.savefig(plot_file, dpi=300) return test_feature - - + + def project_on_tic(data, ev_idx, tica=None, dim=-1, lag=10): """ Projects a trajectory onto an eigenvector of its TICA. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. ev_idx : int Index of the eigenvector to project on (starts with zero). tica : TICA obj, optional, default = None @@ -125,30 +128,31 @@ def project_on_tic(data, ev_idx, tica=None, dim=-1, lag=10): lag : int, optional, default = 10 The lag time, in multiples of the input time step. Only used if tica is not provided. - + Returns ------- projection : float array Value along the TIC for each frame. - + """ # Perform standard TICA if none is provided. - if tica is None: calculate_tica(data, dim=dim, lag=lag) + if tica is None: + calculate_tica(data, dim=dim, lag=lag) # Project the features onto the time-lagged independent components. - projection = project_on_eigenvector(data, ev_idx, tica) + projection = project_on_eigenvector_tica(data, ev_idx, tica) return projection - + def get_components_tica(data, num, tica=None, dim=-1, lag=10, prefix=''): """ Projects a trajectory onto the first num eigenvectors of its tICA. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. num : int - Number of eigenvectors to project on. + Number of eigenvectors to project on. tica : tICA obj, optional, default = None Information of pre-calculated tICA. Defaults to None. Must be calculated for the same features (but not necessarily the same trajectory). @@ -160,42 +164,44 @@ def get_components_tica(data, num, tica=None, dim=-1, lag=10, prefix=''): Only used if tica is not provided. prefix : str, optional, default = '' First part of the component names. Second part is "IC"+ - + Returns ------- comp_names : list Names/numbers of the components. components : float array - Component data [frames,components] - + Component data [frames, components] + """ # Perform tICA if none is provided. - if tica is None: calculate_tica(data, lag=lag) + if tica is None: + calculate_tica(data, lag=lag) # Project the features onto the principal components. comp_names = [] components = [] for ev_idx in range(num): projection = np.zeros(data.shape[0]) for ti in range(data.shape[0]): - projection[ti] = np.dot(data[ti],tica.eigenvectors[:,ev_idx]) + projection[ti] = np.dot( + data[ti], tica.singular_vectors_right[:, ev_idx]) components.append(projection) comp_names.append(prefix+'IC'+str(ev_idx+1)) # Return the names and data. return comp_names, np.array(components).T - + def sort_traj_along_tic(data, top, trj, out_name, tica=None, num_ic=3, lag=10, start_frame=0): """ Sort a trajectory along independent components. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. top : str - File name of the reference topology for the trajectory. + File name of the reference topology for the trajectory. trj : str - File name of the trajetory from which the frames are picked. + File name of the trajetory from which the frames are picked. Should be the same as data was from. out_name : str Core part of the name of the output files @@ -210,7 +216,7 @@ def sort_traj_along_tic(data, top, trj, out_name, tica=None, num_ic=3, lag=10, s Only used if tica is not provided. start_frame : int, optional, default = 0 Offset of the data with respect to the trajectories (defined below). - + Returns ------- sorted_proj: list @@ -222,7 +228,8 @@ def sort_traj_along_tic(data, top, trj, out_name, tica=None, num_ic=3, lag=10, s """ # Calculate the principal components if they are not given. - if tica is None: tica = calculate_tica(data, dim=num_ic, lag=lag) + if tica is None: + tica = calculate_tica(data, dim=num_ic, lag=lag) # Sort the trajectory along them. sorted_proj, sorted_indices_data, sorted_indices_traj = sort_traj_along_projection( data, tica, top, trj, out_name, num_comp=num_ic, start_frame=start_frame @@ -233,22 +240,22 @@ def sort_traj_along_tic(data, top, trj, out_name, tica=None, num_ic=3, lag=10, s def sort_trajs_along_common_tic(data_a, data_b, top_a, top_b, trj_a, trj_b, out_name, num_ic=3, lag=10, start_frame=0): """ Sort two trajectories along their most important common time-lagged independent components. - + Parameters ---------- data_a : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. data_b : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. top_a : str - Reference topology for the first trajectory. + Reference topology for the first trajectory. top_b : str - Reference topology for the second trajectory. + Reference topology for the second trajectory. trj_a : str - First of the trajetories from which the frames are picked. + First of the trajetories from which the frames are picked. Should be the same as data_a was from. trj_b : str - Second of the trajetories from which the frames are picked. + Second of the trajetories from which the frames are picked. Should be the same as data_b was from. out_name : str Core part of the name of the output files. @@ -268,11 +275,12 @@ def sort_trajs_along_common_tic(data_a, data_b, top_a, top_b, trj_a, trj_b, out_ Sorted indices of the data array for each principal component sorted_indices_traj : list Sorted indices of the coordinate frames for each principal component - + """ sorted_proj, sorted_indices_data, sorted_indices_traj = sort_mult_trajs_along_common_tic( - [data_a, data_b], [top_a, top_b], [trj_a, trj_b], out_name, num_ic=num_ic, lag=lag, start_frame = start_frame - ) + [data_a, data_b], [top_a, top_b], [ + trj_a, trj_b], out_name, num_ic=num_ic, lag=lag, start_frame=start_frame + ) return sorted_proj, sorted_indices_data, sorted_indices_traj @@ -283,7 +291,7 @@ def sort_mult_trajs_along_common_tic(data, top, trj, out_name, num_ic=3, lag=10, Parameters ---------- data : list of float arrays - List of trajectory data arrays, each [frames,frame_data]. + List of trajectory data arrays, each [frames, frame_data]. top : list of str Reference topology files. trj : list of str @@ -298,7 +306,7 @@ def sort_mult_trajs_along_common_tic(data, top, trj, out_name, num_ic=3, lag=10, Only used if tica is not provided. start_frame : int or list of int, default = 0 Offset of the data with respect to the trajectories. - + Returns ------- sorted_proj: list @@ -315,13 +323,13 @@ def sort_mult_trajs_along_common_tic(data, top, trj, out_name, num_ic=3, lag=10, start_frame *= np.ones(num_traj) start_frame = start_frame.tolist() # Combine the input data - all_data = np.concatenate(data,0) + all_data = np.concatenate(data, 0) # Calculate the independent components - tica = pyemma.coordinates.tica(all_data, lag=lag) + tica = deeptime.decomposition.TICA(lagtime=lag).fit(all_data).fetch_model() # Initialize output sorted_proj = [] sorted_indices_data = [] - sorted_indices_traj = [] + sorted_indices_traj = [] # Loop over principal components. for evi in range(num_ic): # Project the combined data on the independent component @@ -330,9 +338,8 @@ def sort_mult_trajs_along_common_tic(data, top, trj, out_name, num_ic=3, lag=10, out_xtc = out_name+"_tic"+str(evi+1)+".xtc" proj_sort, sort_idx, oidx_sort = merge_and_sort_coordinates( proj, top, trj, out_xtc, start_frame=start_frame, verbose=False - ) + ) sorted_proj.append(proj_sort) sorted_indices_data.append(sort_idx) - sorted_indices_traj.append(oidx_sort) + sorted_indices_traj.append(oidx_sort) return sorted_proj, sorted_indices_data, sorted_indices_traj - diff --git a/pensa/dimensionality/visualization.py b/pensa/dimensionality/visualization.py index dc9b5e04..35c8c0ba 100644 --- a/pensa/dimensionality/visualization.py +++ b/pensa/dimensionality/visualization.py @@ -1,53 +1,81 @@ import numpy as np -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda +from sklearn.decomposition import PCA +import deeptime import matplotlib.pyplot as plt -from pensa.preprocessing import sort_coordinates, merge_and_sort_coordinates +from pensa.preprocessing import sort_coordinates -def project_on_eigenvector(data, ev_idx, ana): +def project_on_eigenvector_tica(data, ev_idx, ana): """ - Projects a trajectory onto an eigenvector of its PCA/tICA. - + Projects a trajectory onto an eigenvector of its tICA. + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. ev_idx : int - Index of the eigenvector to project on (starts with zero). - ana : PCA or tICA obj - Information of pre-calculated PCA or tICA. + Index of the eigenvector to project on (starts with zero). + ana : tICA obj + Information of pre-calculated tICA. Must be calculated for the same features (but not necessarily the same trajectory). - + Returns ------- projection : float array Value along the PC for each frame. - + """ # Project the features onto the components projection = np.zeros(data.shape[0]) for ti in range(data.shape[0]): - projection[ti] = np.dot(data[ti], ana.eigenvectors[:,ev_idx]) - # Return the value along the PC for each frame + projection[ti] = np.dot( + data[ti], ana.singular_vectors_right[:, ev_idx]) + # Return the value along the PC for each frame return projection - - + + +def project_on_eigenvector_pca(data, ev_idx, ana): + """ + Projects a trajectory onto an eigenvector of its PCA. + + Parameters + ---------- + data : float array + Trajectory data [frames, frame_data]. + ev_idx : int + Index of the eigenvector to project on (starts with zero). + ana : PCA obj + Information of pre-calculated PCA. + Must be calculated for the same features (but not necessarily the same trajectory). + + Returns + ------- + projection : float array + Value along the PC for each frame. + + """ + # Project the features onto the components + projection = np.zeros(data.shape[0]) + for ti in range(data.shape[0]): + projection[ti] = np.dot(data[ti], ana.components_[ev_idx]) + # Return the value along the PC for each frame + return projection + + def compare_projections(data_a, data_b, ana, num=3, saveas=None, label_a=None, label_b=None): """ Compare two datasets along the components of a PCA or tICA. - + Parameters ---------- data_a : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. data_b : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. ana : PCA or tICA object Components analysis information. num : int - Number of components to plot. + Number of components to plot. saveas : str, optional Name of the output file. label_a : str, optional @@ -59,38 +87,39 @@ def compare_projections(data_a, data_b, ana, num=3, saveas=None, label_a=None, l ------- projections : list of float arrays Projections of the trajectory on each component. - + """ if label_a is not None and label_b is not None: labels = [label_a, label_b] else: labels = None - projections = compare_mult_projections([data_a, data_b], ana, num=num, saveas=saveas, labels=labels, colors=None) + projections = compare_mult_projections( + [data_a, data_b], ana, num=num, saveas=saveas, labels=labels, colors=None) return projections - - + + def compare_mult_projections(data, ana, num=3, saveas=None, labels=None, colors=None): """ Compare multiple datasets along the components of a PCA or tICA. - + Parameters ---------- data : list of float arrays - Data from multiple trajectories [frames,frame_data]. + Data from multiple trajectories [frames, frame_data]. ana : PCA or tICA object Components analysis information. num : int - Number of principal components to plot. + Number of principal components to plot. saveas : str, optional Name of the output file. labels : list of str, optional Labels for the datasets. If provided, it must have the same length as data. - + Returns ------- projections : list of float arrays Projections of the trajectory on each principal component. - + """ if labels is not None: assert len(labels) == len(data) @@ -99,54 +128,59 @@ def compare_mult_projections(data, ana, num=3, saveas=None, labels=None, colors= if colors is not None: assert len(colors) == len(data) else: - colors = ['C%i'%num for num in range(len(data))] - # Start the figure - fig,ax = plt.subplots(num, 2, figsize=[9,3*num], dpi=300) + colors = ['C%i' % num for num in range(len(data))] + # Start the figure + fig, ax = plt.subplots(num, 2, figsize=[9, 3*num], dpi=300) # Loop over components projections = [] for evi in range(num): proj_evi = [] - for j,d in enumerate(data): + for j, d in enumerate(data): # Calculate values along PC for each frame - proj = project_on_eigenvector(d, evi, ana) + if isinstance(ana, PCA): + proj = project_on_eigenvector_pca(d, evi, ana) + elif isinstance(ana, deeptime.decomposition.CovarianceKoopmanModel): + proj = project_on_eigenvector_tica(d, evi, ana) + else: + raise ModuleNotFoundError("Accept only PCA or TICA") # Plot the time series in the left panel - ax[evi,0].plot(proj, alpha=0.5, - label=labels[j], color=colors[j]) + ax[evi, 0].plot(proj, alpha=0.5, + label=labels[j], color=colors[j]) # Plot the histograms in the right panel - ax[evi,1].hist(proj, bins=30, alpha=0.5, density=True, - label=labels[j], color=colors[j]) + ax[evi, 1].hist(proj, bins=30, alpha=0.5, density=True, + label=labels[j], color=colors[j]) proj_evi.append(proj) projections.append(proj_evi) # Axis labels - ax[evi,0].set_xlabel('frame number') - ax[evi,0].set_ylabel('PC %i'%(evi+1)) - ax[evi,1].set_xlabel('PC %i'%(evi+1)) - ax[evi,1].set_ylabel('frequency') + ax[evi, 0].set_xlabel('frame number') + ax[evi, 0].set_ylabel('PC %i' % (evi+1)) + ax[evi, 1].set_xlabel('PC %i' % (evi+1)) + ax[evi, 1].set_ylabel('frequency') # Legend if labels[0] is not None: - ax[evi,0].legend() - ax[evi,1].legend() + ax[evi, 0].legend() + ax[evi, 1].legend() fig.tight_layout() # Save the figure if saveas is not None: fig.savefig(saveas, dpi=300) return projections - - + + def sort_traj_along_projection(data, ana, top, trj, out_name, num_comp=3, start_frame=0): """ Sort a trajectory along given principal components. - + Parameters ---------- data : float array - Trajectory data [frames,frame_data]. + Trajectory data [frames, frame_data]. ana : PCA or tICA obj Components information. top : str - File name of the reference topology for the trajectory. + File name of the reference topology for the trajectory. trj : str - File name of the trajetory from which the frames are picked. + File name of the trajetory from which the frames are picked. Should be the same as data was from. out_name : str Core part of the name of the output files @@ -154,7 +188,7 @@ def sort_traj_along_projection(data, ana, top, trj, out_name, num_comp=3, start_ Sort along the first num_comp components. start_frame : int, optional Offset of the data with respect to the trajectories (defined below). - + Returns ------- sorted_proj: list @@ -172,12 +206,18 @@ def sort_traj_along_projection(data, ana, top, trj, out_name, num_comp=3, start_ # Loop through the principal components for evi in range(num_comp): # Project the combined data on the principal component - proj = project_on_eigenvector(data, evi, ana) + if isinstance(ana, PCA): + proj = project_on_eigenvector_pca(data, evi, ana) + out_xtc = out_name+"_pc"+str(evi+1)+".xtc" + elif isinstance(ana, deeptime.decomposition.CovarianceKoopmanModel): + proj = project_on_eigenvector_tica(data, evi, ana) + out_xtc = out_name+"_tic"+str(evi+1)+".xtc" + else: + raise ModuleNotFoundError("Accept only PCA or TICA") # Sort everything along the projection onto the PC - out_xtc = out_name+"_pc"+str(evi+1)+".xtc" - proj_sort, sort_idx, oidx_sort = sort_coordinates(proj, top, trj, out_xtc, start_frame=start_frame) + proj_sort, sort_idx, oidx_sort = sort_coordinates( + proj, top, trj, out_xtc, start_frame=start_frame) sorted_proj.append(proj_sort) sorted_indices_data.append(sort_idx) sorted_indices_traj.append(oidx_sort) return sorted_proj, sorted_indices_data, sorted_indices_traj - diff --git a/pensa/features/__init__.py b/pensa/features/__init__.py index f7890ab7..b6f4f27c 100644 --- a/pensa/features/__init__.py +++ b/pensa/features/__init__.py @@ -1,14 +1,16 @@ -# -*- coding: utf-8 -*- +# - * - coding: utf-8 - * - """ Methods to read in and process features from coordinates. - + """ -from .pyemma_features import * from .mda_distances import * +from .mda_torsions import * +from .mda_combined import * from .processing import * -from .atom_features import * -from .water_features import * +from .atom_features import * +from .water_features import * from .txt_features import * from .csv_features import * - +from .hbond_features import * +# from .pyemma_features import * diff --git a/pensa/features/atom_features.py b/pensa/features/atom_features.py index 083c8693..2b64e4f9 100644 --- a/pensa/features/atom_features.py +++ b/pensa/features/atom_features.py @@ -1,17 +1,17 @@ -# -*- coding: utf-8 -*- +# - * - coding: utf-8 - * - """ Methods to obtain a timeseries distribution for the atom/ion pockets' occupancies. -Atom pockets are defined as radius 2.5 Angstroms (based off of bond lengths between Na and O, and Ca and O) +Atom pockets are defined as radius 2.5 Angstroms (based off of bond lengths between Na and O, and Ca and O) centered on the probability density maxima of the atoms. The methods here are based on the following paper: - | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: - | Ion-water coupling controls class A GPCR signal transduction pathways. + | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: + | Ion-water coupling controls class A GPCR signal transduction pathways. | https://doi.org/10.1101/2020.08.28.271510 - + """ import MDAnalysis as mda @@ -19,16 +19,16 @@ from gridData import Grid from tqdm import tqdm import os -from pensa.preprocessing.density import * - +from pensa.preprocessing.density import \ + get_grid, data_out, write_atom_to_pdb, convert_to_occ, local_maxima_3D -def get_atom_features(structure_input, xtc_input, atomgroup, element, top_atoms=10, +def get_atom_features(structure_input, xtc_input, atomgroup, element, top_atoms=10, grid_input=None, write=None, out_name=None): """ Featurize atom pockets for the top X most probable atoms (top_atoms). - - + + Parameters ---------- structure_input : str @@ -48,7 +48,7 @@ def get_atom_features(structure_input, xtc_input, atomgroup, element, top_atoms= atom distributions, atom data summary. The default is None. out_name : str, optional Prefix for all written filenames. The default is None. - + Returns ------- @@ -57,21 +57,20 @@ def get_atom_features(structure_input, xtc_input, atomgroup, element, top_atoms= features_data : numpy array Data for all features """ - - + if write is not None: if out_name is None: print('WARNING: You must provide out_name if writing out result.') - + # Initialize the dictionaries. feature_names = {} features_data = {} u = mda.Universe(structure_input, xtc_input) - + if write is True: if not os.path.exists('atom_features/'): - os.makedirs('atom_features/') + os.makedirs('atom_features/') p = u.select_atoms("protein") pdb_outname = 'atom_features/' + out_name + "_AtomSites.pdb" p_avg = np.zeros_like(p.positions) @@ -84,100 +83,100 @@ def get_atom_features(structure_input, xtc_input, atomgroup, element, top_atoms= # write average protein coordinates p.write(pdb_outname) # just make sure that we have clean original coordinates again (start at the beginning) - u.trajectory.rewind() - + u.trajectory.rewind() + if grid_input is None: - g = get_grid(u, atomgroup, "Angstrom^{-3}", out_name) + g = get_grid(u, atomgroup, "Angstrom^{-3}", out_name) else: - g = Grid(grid_input) + g = Grid(grid_input) elif grid_input is None: - g = get_grid(u, atomgroup) + g = get_grid(u, atomgroup) else: - g = Grid(grid_input) - - ##converting the density to a probability + g = Grid(grid_input) + + # converting the density to a probability atom_number = len(u.select_atoms('name ' + atomgroup)) - grid_data = np.array(g.grid)*atom_number/np.sum(np.array(g.grid)) + grid_data = np.array(g.grid) * atom_number / np.sum(np.array(g.grid)) - ##mask all probabilities below the average water probability - average_probability_density = atom_number/sum(1 for i in grid_data.flat if i) - ##mask all grid centers with density less than threshold density + # mask all probabilities below the average water probability + average_probability_density = atom_number / sum(1 for i in grid_data.flat if i) + # mask all grid centers with density less than threshold density grid_data[grid_data <= average_probability_density] = 0.0 - + xyz, val = local_maxima_3D(grid_data) - ##negate the array to get descending order from most prob to least prob - val_sort = np.argsort(-1*val.copy()) - # values = [val[i] for i in val_sort] - coords = [xyz[max_val] for max_val in val_sort] + # negate the array to get descending order from most prob to least prob + val_sort = np.argsort(-1 * val.copy()) + # values = [val[i] for i in val_sort] + coords = [xyz[max_val] for max_val in val_sort] maxdens_coord_str = [str(item)[1:-1] for item in coords] - - atom_information=[] - atom_dists=[] - - + + atom_information = [] + atom_dists = [] + if top_atoms > len(coords): - top_atoms = len(coords) + top_atoms = len(coords) print('\n') - print('Featurizing ',top_atoms,' Atoms') + print('Featurizing ', top_atoms, ' Atoms') + for atom_no in range(top_atoms): + print('\n') - print('Atom no: ',atom_no+1) + print('Atom no: ', atom_no + 1) print('\n') - counting=[] - shifted_coords=coords[atom_no]+g.origin + counting = [] + shifted_coords = coords[atom_no] + g.origin point_str = str(shifted_coords)[1:-1] - ## Find all water atoms within 2.5 Angstroms of density maxima - for i in tqdm(range(len(u.trajectory))): - # for i in tqdm(range(100)): + + # Find all water atoms within 2.5 Angstroms of density maxima + for i in tqdm(range(len(u.trajectory))): u.trajectory[i] - radius= ' 2.5' - atomgroup_IDS=list(u.select_atoms('name ' + atomgroup + ' and point ' + point_str +radius).indices) - if len(atomgroup_IDS)==0: - atomgroup_IDS=[-1] + radius = ' 2.5' + atomgroup_IDS = list(u.select_atoms('name ' + atomgroup + ' and point ' + point_str + radius).indices) + if len(atomgroup_IDS) == 0: + atomgroup_IDS[-1] counting.append(atomgroup_IDS) - ## Atom indices that appear in the atom site + # Atom indices that appear in the atom site flat_list = [item for sublist in counting for item in sublist] - atom_ID = 'a' + str(atom_no+1) + atom_ID = 'a' + str(atom_no + 1) atom_location = shifted_coords - pocket_occupation_frequency = 1 - flat_list.count(-1)/len(flat_list) - pocket_occupation_frequency = round(pocket_occupation_frequency,4) - atom_information.append([atom_ID,list(atom_location),pocket_occupation_frequency]) + pocket_occupation_frequency = 1 - flat_list.count(-1) / len(flat_list) + pocket_occupation_frequency = round(pocket_occupation_frequency, 4) + atom_information.append([atom_ID, list(atom_location), pocket_occupation_frequency]) atom_dists.append(counting) - ## Write data out and visualize atom sites in pdb + # Write data out and visualize atom sites in pdb if write is True: - data_out('atom_features/' + out_name + atom_ID + '.txt', [counting]) - data_out('atom_features/'+out_name+element+'AtomsSummary.txt', atom_information) + data_out('atom_features/' + out_name + atom_ID + '.txt', [counting]) + data_out('atom_features/' + out_name + element + 'AtomsSummary.txt', atom_information) write_atom_to_pdb(pdb_outname, atom_location, atom_ID, atomgroup) u_pdb = mda.Universe(pdb_outname) u_pdb.add_TopologyAttr('tempfactors') # Write values as beta-factors ("tempfactors") to a PDB file for res in range(len(atom_information)): - atom_resid = len(u_pdb.residues) - atom_no-1 + res + atom_resid = len(u_pdb.residues) - atom_no - 1 + res u_pdb.residues[atom_resid].atoms.tempfactors = atom_information[res][-1] - u_pdb.atoms.write(pdb_outname) - + u_pdb.atoms.write(pdb_outname) + # Add atom pocket atomIDs - feature_names[element+'Pocket_Idx']= [atinfo[0] for atinfo in atom_information] - features_data[element+'Pocket_Idx']= np.array(atom_dists, dtype=object) - + feature_names[element + 'Pocket_Idx'] = [atinfo[0] for atinfo in atom_information] + features_data[element + 'Pocket_Idx'] = np.array(atom_dists, dtype=object) + # Add atom pocket frequencies - feature_names[element+'Pocket_Occup']= [atinfo[0] for atinfo in atom_information] - features_data[element+'Pocket_Occup']= np.array([atinfo[2] for atinfo in atom_information],dtype=object) + feature_names[element + 'Pocket_Occup'] = [atinfo[0] for atinfo in atom_information] + features_data[element + 'Pocket_Occup'] = np.array([atinfo[2] for atinfo in atom_information], dtype=object) # Add atom pocket occupancy timeseries - feature_names[element+'Pocket_OccupDistr']= [atinfo[0] for atinfo in atom_information] - features_data[element+'Pocket_OccupDistr']= np.array([convert_to_occ(distr, -1, water=False) for distr in atom_dists],dtype=object) - + feature_names[element + 'Pocket_OccupDistr'] = [atinfo[0] for atinfo in atom_information] + features_data[element + 'Pocket_OccupDistr'] = np.array([convert_to_occ(distr, -1, water=False) for distr in atom_dists], dtype=object) + # Add atom pocket locations - feature_names[element+'Pocket_xyz']= [atinfo[0] for atinfo in atom_information] - features_data[element+'Pocket_xyz']= np.array([atinfo[1] for atinfo in atom_information],dtype=object) - + feature_names[element + 'Pocket_xyz'] = [atinfo[0] for atinfo in atom_information] + features_data[element + 'Pocket_xyz'] = np.array([atinfo[1] for atinfo in atom_information], dtype=object) + # Return the dictionaries. return feature_names, features_data - diff --git a/pensa/features/csv_features.py b/pensa/features/csv_features.py index 735f7187..0df9fb61 100644 --- a/pensa/features/csv_features.py +++ b/pensa/features/csv_features.py @@ -15,11 +15,11 @@ def write_csv_features(feature_names, feature_data, csv_file): csv_file : str File name for the output CSV file. - """ + """ df = pd.DataFrame(feature_data, columns=feature_names) df.to_csv(csv_file, index=False) - - + + def read_csv_features(csv_file): """ Load features from a CSV file as produced by PENSA. @@ -36,15 +36,15 @@ def read_csv_features(csv_file): features_data : numpy array Data for the features. Format: [frames, frame_data]. - """ + """ df = pd.read_csv(csv_file) feature_names = list(df.keys()) - feature_data = np.zeros([len(df),len(feature_names)]) - for i,f in enumerate(feature_names): - feature_data[:,i] = df[f] - return feature_names, feature_data - - + feature_data = np.zeros([len(df), len(feature_names)]) + for i, f in enumerate(feature_names): + feature_data[:, i] = df[f] + return feature_names, feature_data + + def get_drormd_features(csv_file): """ Load features from a CSV file as produced by DrorMD. @@ -61,11 +61,10 @@ def get_drormd_features(csv_file): features_data : numpy array Data for the features. Format: [frames, frame_data]. - """ + """ df = pd.read_csv(csv_file, index_col=0) feature_names = list(df.keys()) - feature_data = np.zeros([len(df),len(feature_names)]) - for i,f in enumerate(feature_names): - feature_data[:,i] = df[f] + feature_data = np.zeros([len(df), len(feature_names)]) + for i, f in enumerate(feature_names): + feature_data[:, i] = df[f] return feature_names, feature_data - diff --git a/pensa/features/hbond_features.py b/pensa/features/hbond_features.py new file mode 100644 index 00000000..3650052d --- /dev/null +++ b/pensa/features/hbond_features.py @@ -0,0 +1,384 @@ +#!/usr/bin/env python3 +# - * - coding: utf-8 - * - +""" +Created on Fri May 6 12:03:52 2022 + +@author: neil +""" +import MDAnalysis as mda +from MDAnalysis.analysis.hydrogenbonds.hbond_analysis import (HydrogenBondAnalysis as HBA) +import numpy as np +from gridData import Grid +from tqdm import tqdm +import os +from pensa.preprocessing.density import get_grid, local_maxima_3D, write_atom_to_pdb + + +def Unique_bonding_pairs(lst): + return ([list(i) for i in {* [tuple(sorted(i)) for i in lst]}]) + + +def get_cavity_bonds(structure_input, xtc_input, atomgroups, site_IDs, + grid_input=None, write=None, write_grid_as=None, out_name=None): + """ + Find hydrogen bonds between waters occupying cavities and protein. + + Parameters + ---------- + structure_input : str + File name for the reference file (TPR format). + xtc_input : str + File name for the trajectory (xtc format). + atomgroup : str + Atomgroup selection to calculate the density for (atom name in structure_input). + site_IDs : list + List of indexes for the sites desired to investigate. + grid_input : str, optional + File name for the density grid input. The default is None, and a grid is automatically generated. + write : bool, optional + If true, the following data will be written out: reference pdb with occupancies, + water distributions, water data summary. The default is None. + write_grid_as : str, optional + If you choose to write out the grid, you must specify the water model + to convert the density into. The default is None. Options are suggested if default. + out_name : str, optional + Prefix for all written filenames. The default is None. + + Returns + ------- + feature_names : list of str + Names of all features + features_data : numpy array + Data for all features + + """ + + if write is not None: + if out_name is None: + print('WARNING: You are writing results without providing out_name.') + + # Initialize the dictionaries. + feature_names = {} + features_data = {} + + u = mda.Universe(structure_input, xtc_input) + if write is True: + if not os.path.exists('h2o_hbonds/'): + os.makedirs('h2o_hbonds/') + p = u.select_atoms("protein") + pdb_outname = 'h2o_hbonds/' + out_name + "_Sites.pdb" + p_avg = np.zeros_like(p.positions) + # do a quick average of the protein (in reality you probably want to remove PBC and RMSD-superpose) + for ts in u.trajectory: + p_avg += p.positions + p_avg /= len(u.trajectory) + # temporarily replace positions with the average + p.positions = p_avg + # write average protein coordinates + p.write(pdb_outname) + # just make sure that we have clean original coordinates again (start at the beginning) + u.trajectory.rewind() + + if grid_input is None: + g = get_grid(u, atomgroups[0], write_grid_as, out_name) + else: + g = Grid(grid_input) + elif grid_input is None: + g = get_grid(u, atomgroups) + else: + g = Grid(grid_input) + + xyz, val = local_maxima_3D(g.grid) + # Negate the array to get probabilities in descending order + val_sort = np.argsort(-1 * val.copy()) + coords = [xyz[max_val] for max_val in val_sort] + maxdens_coord_str = [str(item)[1:-1] for item in coords] + site_information = [] + O_hbonds_all_site = [] + H_hbonds_all_site = [] + + for site_no in site_IDs: + + feature_names['W' + str(site_no)] = {} + features_data['W' + str(site_no)] = {} + + ID_to_idx = site_no - 1 + print('\n') + print('Site no: ', site_no) + print('\n') + O_hbonds = [] + H_hbonds = [] + # Find all water atoms within 3.5 Angstroms of density maxima + # Shifting the coordinates of the maxima by the grid origin to match + # the simulation box coordinates + shifted_coords = coords[ID_to_idx] + g.origin + point_str = str(shifted_coords)[1:-1] + counting = [] + + if write is True: + write_atom_to_pdb(pdb_outname, shifted_coords, 'W' + str(site_no), atomgroups[0]) + + for frame_no in tqdm(range(len(u.trajectory))): + u.trajectory[frame_no] + radius = ' 3.5' + atomgroup_IDS = list(u.select_atoms('byres (name ' + atomgroups[0] + ' and point ' + point_str + radius + ')').indices)[::3] + counting.append(list(set(atomgroup_IDS))) + + # Water atom indices that appear in the water site + flat_list = [item for sublist in counting for item in sublist] + + # Extract water orientation timeseries + for frame_no in tqdm(range(len(u.trajectory))): + + u.trajectory[frame_no] + site_resid = counting[frame_no] + # print(site_resid) + + if len(site_resid) == 1: + # (x, y, z) positions for the water oxygen at trajectory frame_no + proxprotatg = 'protein and around 3.5 byres index ' + str(site_resid[0]) + O_site = 'index ' + str(site_resid[0]) + H_site = '((byres index ' + str(site_resid[0]) + ') and (name ' + atomgroups[1] + ' or name ' + atomgroups[2] + '))' + + hbond = HBA(universe=u) + protein_hydrogens_sel = hbond.guess_hydrogens(proxprotatg) + protein_acceptors_sel = hbond.guess_acceptors(proxprotatg) + # bonds formed by the water oxygen + if len(protein_hydrogens_sel) != 0: + O_bonds = '( ' + protein_hydrogens_sel + ' ) and around 3.5 ' + O_site + else: + O_bonds = '' + # bonds formed by the water hydrogens + if len(protein_acceptors_sel) != 0: + H_bonds = '( ' + protein_acceptors_sel + ' ) and around 3.5 ' + H_site + else: + H_bonds = '' + + H_hbond_group = u.select_atoms(H_bonds) + H_hbonds.append(H_hbond_group) + O_hbond_group = u.select_atoms(O_bonds) + O_hbonds.append(O_hbond_group) + + # Featurize water with highest pocket occupation (if multiple waters in pocket) + elif len(site_resid) > 1: + freq_count = [] + for ID in site_resid: + freq_count.append([flat_list.count(ID), ID]) + freq_count.sort(key=lambda x: x[0]) + + proxprotatg = 'protein and around 3.5 byres index ' + str(freq_count[-1][1]) + O_site = 'index ' + str(freq_count[-1][1]) + H_site = '((byres index ' + str(freq_count[-1][1]) + ') and (name ' + atomgroups[1] + ' or name ' + atomgroups[2] + '))' + + hbond = HBA(universe=u) + protein_hydrogens_sel = hbond.guess_hydrogens(proxprotatg) + protein_acceptors_sel = hbond.guess_acceptors(proxprotatg) + # bonds formed by the water oxygen + if len(protein_hydrogens_sel) != 0: + O_bonds = '( ' + protein_hydrogens_sel + ' ) and around 3.5 ' + O_site + else: + O_bonds = '' + # bonds formed by the water hydrogens + if len(protein_acceptors_sel) != 0: + H_bonds = '( ' + protein_acceptors_sel + ' ) and around 3.5 ' + H_site + else: + H_bonds = '' + + H_hbond_group = u.select_atoms(H_bonds) + H_hbonds.append(H_hbond_group) + O_hbond_group = u.select_atoms(O_bonds) + O_hbonds.append(O_hbond_group) + + # 10000.0 = no waters bound + elif len(site_resid) < 1: + O_hbonds.append("unocc") + H_hbonds.append("unocc") + + bondouts = [] + for bondtype in [O_hbonds, H_hbonds]: + resids = [] + for line in bondtype: + if type(line) is str: + resids.append([line]) + else: + idxes = [8, 10, 2] + all_atgs = [] + for atg in range(len(line)): + # print(line[atg]) + stringdex = [str(line[atg]).split(' ')[idx] for idx in idxes] + all_atgs.append(stringdex[0][:-1] + " " + stringdex[1] + " " + stringdex[2]) + resids.append(all_atgs) + + names = list(set([flat for sub in resids for flat in sub])) + if names.count('unocc') > 0: + names.remove('unocc') + dist = np.zeros((len(names), len(u.trajectory))) + for bondsite in range(len(names)): + for frame in range(len(resids)): + if resids[frame].count(names[bondsite]) > 0: + dist[bondsite][frame] = 1 + bondouts.append([names, dist]) + + O_site_pdb_id = "O" + str(site_no) + H_site_pdb_id = "H" + str(site_no) + # Write data out and visualize water sites in pdb + # "FIX OUTPUT UNIFORMITY, SINGLE BONDS NOT OUTPUT WITH ANY ARRAY DIMENSION" + if write is True: + np.savetxt('h2o_hbonds/' + out_name + O_site_pdb_id + '_names.txt', np.array(bondouts[0][0], dtype=object), fmt='%s') + np.savetxt('h2o_hbonds/' + out_name + O_site_pdb_id + '_data.txt', np.array(bondouts[0][1], dtype=object), fmt='%s') + np.savetxt('h2o_hbonds/' + out_name + H_site_pdb_id + '_names.txt', np.array(bondouts[1][0], dtype=object), fmt='%s') + np.savetxt('h2o_hbonds/' + out_name + H_site_pdb_id + '_data.txt', np.array(bondouts[1][1], dtype=object), fmt='%s') + + feature_names['W' + str(site_no)]['acceptor_names'] = np.array(bondouts[0][0], dtype=object) + feature_names['W' + str(site_no)]['donor_names'] = np.array(bondouts[1][0], dtype=object) + features_data['W' + str(site_no)]['acceptor_timeseries'] = np.array(bondouts[0][1], dtype=object) + features_data['W' + str(site_no)]['donor_timeseries'] = np.array(bondouts[1][1], dtype=object) + features_data['W' + str(site_no)]['acceptor_frequencies'] = np.sum(np.array(bondouts[0][1], dtype=object), axis=1) / len(u.trajectory) + features_data['W' + str(site_no)]['donor_frequencies'] = np.sum(np.array(bondouts[1][1], dtype=object), axis=1) / len(u.trajectory) + + return feature_names, features_data + + +def get_h_bonds(structure_input, xtc_input, fixed_group, dyn_group, write=None, out_name=None): + """ + Find hydrogen bonding partners for atomgroup1 in atomgroup2. + + Parameters + ---------- + structure_input : str + File name for the reference file (TPR format). + xtc_input : str + File name for the trajectory (xtc format). + fixed_group : str + Atomgroup selection to find bonding partners for. + dyn_group: str + Atomgroup selection to find bonding partners within. + + write : bool, optional + If true, the following data will be written out: reference pdb with occupancies, + water distributions, water data summary. The default is None. + out_name : str, optional + Prefix for all written filenames. The default is None. + + Returns + ------- + feature_names : list of str + Names of all bonds + features_data : numpy array + Data for all bonds + + """ + + if write is not None: + if out_name is None: + print('WARNING: You are writing results without providing out_name.') + + # Initialize the dictionaries. + feature_names = {} + features_data = {} + + u = mda.Universe(structure_input, xtc_input) + if write is True: + if not os.path.exists('lig_hbonds/'): + os.makedirs('lig_hbonds/') + + # First locate all potential bonding sites + interacting_atoms1 = fixed_group + # locate all potential bonding sites for atomgroups + hbond = HBA(universe=u) + atomgroup_donors1 = hbond.guess_hydrogens(interacting_atoms1) + atomgroup_acceptors1 = hbond.guess_acceptors(interacting_atoms1) + + interacting_atoms2 = dyn_group + " and around 3.5 " + fixed_group + interacting_atoms2_idx = u.select_atoms(interacting_atoms2, updating=True).indices + int2group = 'index ' + ' or index '.join([str(ind) for ind in interacting_atoms2_idx]) + # locate all potential bonding sites for atomgroups + hbond = HBA(universe=u) + atomgroup_donors2 = hbond.guess_hydrogens(int2group) + atomgroup_acceptors2 = hbond.guess_acceptors(int2group) + # print(atomgroup_donors2) + + donor1_idcs = u.select_atoms(atomgroup_donors1).indices + acceptor1_idcs = u.select_atoms(atomgroup_acceptors1).indices + donor2_idcs = u.select_atoms(atomgroup_donors2).indices + acceptor2_idcs = u.select_atoms(atomgroup_acceptors2).indices + + # First locate all potential bonding sites for atomgroups + # bonds for [[atomgroup1 donors] , [atomgroup1 acceptors]] + all_bonds = [[], []] + for frame_no in tqdm(range(len(u.trajectory))): + # find the frame + u.trajectory[frame_no] + + # obtain indices for all donor and acceptor atoms + frame_bonds = [] + for donor1_idx in donor1_idcs: + idx_bonds = [] # find donor positions + donor1_pos = np.array(u.select_atoms("index " + str(donor1_idx)).positions) + for acceptor2_idx in acceptor2_idcs: + # find acceptor positions + acceptor2_pos = np.array(u.select_atoms("index " + str(acceptor2_idx)).positions) + # if distance between atoms less than 3.5 angstrom then count as bond + if np.linalg.norm(donor1_pos - acceptor2_pos) < 3.5: + idx_bonds.append([donor1_idx, acceptor2_idx]) + # print(idx_bonds) + frame_bonds.append(idx_bonds) + # print(frame_bonds) + all_bonds[0].append(frame_bonds) + + frame_bonds = [] + for donor2_idx in donor2_idcs: + idx_bonds = [] + # find donor positions + donor2_pos = np.array(u.select_atoms("index " + str(donor2_idx)).positions) + for acceptor1_idx in acceptor1_idcs: + # find acceptor positions + acceptor1_pos = np.array(u.select_atoms("index " + str(acceptor1_idx)).positions) + # if distance between atoms less than 3.5 angstrom then count as bond + if np.linalg.norm(donor2_pos - acceptor1_pos) < 3.5: + idx_bonds.append([donor2_idx, acceptor1_idx]) + # print(idx_bonds) + frame_bonds.append(idx_bonds) + # print(frame_bonds) + all_bonds[1].append(frame_bonds) + + all_donor_pairs = Unique_bonding_pairs([y for subl in [x for sub in all_bonds[0] for x in sub] for y in subl]) + all_acceptor_pairs = Unique_bonding_pairs([y for subl in [x for sub in all_bonds[1] for x in sub] for y in subl]) + + all_donor_pair_names = [[atg_to_names(u.select_atoms('index ' + str(i[0])))[0], atg_to_names(u.select_atoms('index ' + str(i[1])))[0]] for i in all_donor_pairs] + all_acceptor_pair_names = [[atg_to_names(u.select_atoms('index ' + str(i[0])))[0], atg_to_names(u.select_atoms('index ' + str(i[1])))[0]] for i in all_acceptor_pairs] + + donor_dist = np.zeros((len(all_donor_pairs), len(u.trajectory))) + acceptor_dist = np.zeros((len(all_acceptor_pairs), len(u.trajectory))) + + for frame in tqdm(range(len(u.trajectory))): + for pair in range(len(all_donor_pairs)): + if list(reversed(all_donor_pairs[pair])) in [flat for sub in all_bonds[0][frame_no] for flat in sub]: + donor_dist[pair][frame_no] = 1 + for pair in range(len(all_acceptor_pairs)): + if list(reversed(all_acceptor_pairs[pair])) in [flat for sub in all_bonds[1][frame_no] for flat in sub]: + acceptor_dist[pair][frame_no] = 1 + + # Write data out and visualize water sites in pdb + if write is True: + np.savetxt('lig_hbonds/' + out_name + 'all_donor_pair_names.txt', np.array(all_donor_pair_names, dtype=object), fmt='%s') + np.savetxt('lig_hbonds/' + out_name + 'all_acceptor_pair_names.txt', np.array(all_acceptor_pair_names, dtype=object), fmt='%s') + np.savetxt('lig_hbonds/' + out_name + 'all_donor_pair_data.txt', np.array(donor_dist, dtype=object), fmt='%s') + np.savetxt('lig_hbonds/' + out_name + 'all_acceptor_pair_data.txt', np.array(acceptor_dist, dtype=object), fmt='%s') + + feature_names['donor_names'] = np.array(all_donor_pair_names) + feature_names['acceptor_names'] = np.array(all_acceptor_pair_names) + features_data['donor_data'] = np.array(donor_dist) + features_data['acceptor_data'] = np.array(acceptor_dist) + + return feature_names, features_data + + +def atg_to_names(atg): + idxes = [8, 10, 2] + all_atgs = [] + print(atg) + for line in range(len(atg)): + stringdex = [str(atg[line]).split(' ')[idx] for idx in idxes] + all_atgs.append(stringdex[0][:-1] + " " + stringdex[1] + " " + stringdex[2]) + return all_atgs diff --git a/pensa/features/mda_combined.py b/pensa/features/mda_combined.py new file mode 100644 index 00000000..1dfb2554 --- /dev/null +++ b/pensa/features/mda_combined.py @@ -0,0 +1,161 @@ +from .mda_torsions import get_protein_backbone_torsions, get_protein_sidechain_torsions +from .mda_distances import get_calpha_distances +from pensa.features.processing import get_feature_timeseries +from pensa.preprocessing.coordinates import sort_coordinates + + +# MDAnalysis-based reimplementation of the old standard feature loader +# The old feature loader is now called get_pyemma_features +# +# Note: It only loads protein features +# + +def get_structure_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, + features=['bb-torsions', 'sc-torsions', 'bb-distances'], + resnum_offset=0): + """ + Load the features. Currently implemented: bb-torsions, sc-torsions, bb-distances + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + start_frame : int, default=0 + First frame to return of the features. Already takes subsampling by stride>=1 into account. + step_width : int, default=1 + Subsampling step width when reading the frames. + cossin : bool, default=False + Use cosine and sine for angles. + features : list of str, default=['bb-torsions', 'sc-torsions'] + Names of the features to be extracted. + resnum_offset : int, default=0 + Number to subtract from the residue numbers that are loaded from the reference file. + + Returns + ------- + feature_names : dict of lists of str + Names of all features + features_data : dict of numpy arrays + Data for all features + + """ + # Initialize the dictionaries. + feature_names = {} + features_data = {} + # Add backbone torsions. + if 'bb-torsions' in features: + bbtorsions = get_protein_backbone_torsions( + pdb, xtc, selection='all', + first_frame=start_frame, last_frame=None, step=step_width, + naming='segindex', radians=True, + include_omega=False + ) + feature_names['bb-torsions'] = bbtorsions[0] + features_data['bb-torsions'] = bbtorsions[1] + # Add sidechain torsions. + if 'sc-torsions' in features: + sctorsions = get_protein_sidechain_torsions( + pdb, xtc, selection='all', + first_frame=start_frame, last_frame=None, step=step_width, + naming='segindex', radians=True + ) + feature_names['sc-torsions'] = sctorsions[0] + features_data['sc-torsions'] = sctorsions[1] + # Add backbone C-alpha distances. + if 'bb-distances' in features: + bbdistances = get_calpha_distances( + pdb, xtc, + first_frame=start_frame, last_frame=None, step=step_width, + ) + feature_names['bb-distances'] = bbdistances[0] + features_data['bb-distances'] = bbdistances[1] + # Remove the residue-number offset + if resnum_offset != 0: + feature_names = _remove_resnum_offset(feature_names, resnum_offset) + # Return the dictionaries. + return feature_names, features_data + + +def _remove_resnum_offset(features, offset): + """ + Removes (subtracts) the offset from residue numbers in PyEMMA structure features. + + Parameters + ---------- + features : list + The feature names to be modified. + offset : int + The number to subtract from the residue numbers. + + Returns + ------- + new_feastures : str + The feature names without the offset. + + """ + new_features = {} + for key in features.keys(): + new_features[key] = [] + + if 'bb-torsions' in features.keys(): + for f in features['bb-torsions']: + fsplit = f.split(' ') + resnum = int(f.split(' ')[3]) - offset + fsplit[3] = str(resnum) + new_features['bb-torsions'].append(' '.join(fsplit)) + + if 'sc-torsions' in features.keys(): + for f in features['sc-torsions']: + fsplit = f.split(' ') + resnum = int(f.split(' ')[3]) - offset + fsplit[3] = str(resnum) + new_features['sc-torsions'].append(' '.join(fsplit)) + + if 'bb-distances' in features.keys(): + for f in features['bb-distances']: + fsplit = f.split(' ') + resnum1 = int(f.split(' ')[2]) - offset + resnum2 = int(f.split(' ')[6]) - offset + fsplit[2] = str(resnum1) + fsplit[6] = str(resnum2) + new_features['bb-distances'].append(' '.join(fsplit)) + + return new_features + + +def sort_traj_along_combined_feature(feat, data, feature_name, feature_type, ref_name, trj_name, out_name, start_frame=0): + """ + Sort a trajectory along one feature in a combined set. + + Parameters + ---------- + feat : list of str + List with all feature names. + data : float array + Feature values data from the simulation. + feature_name : str + Name of the selected feature. + feature_type : str + Type of the selected feature. + ref_name: string + Reference topology for the trajectory. + trj_name: string + Trajetory from which the frames are picked. + Usually the same as the values are from. + out_name: string. + Name of the output files. + start_frame: int + Offset of the data with respect to the trajectories. + + Returns + ------- + d_sorted: float array + Sorted data of the selected feature. + + """ + d = get_feature_timeseries(feat, data, feature_type, feature_name) + sort_idx, oidx_sort = sort_coordinates(d, ref_name, trj_name, out_name, start_frame=start_frame) + d_sorted = d[sort_idx] + return d_sorted diff --git a/pensa/features/mda_distances.py b/pensa/features/mda_distances.py index 14b3a00b..55a7e16a 100644 --- a/pensa/features/mda_distances.py +++ b/pensa/features/mda_distances.py @@ -1,12 +1,10 @@ -import pensa import numpy as np import MDAnalysis as mda import MDAnalysis.lib.distances as ld -import matplotlib.pyplot as plt import gpcrmining.gpcrdb as db -def get_atom_group_distances(pdb, xtc, sel_a='protein', sel_b='resname LIG', +def get_atom_group_distances(pdb, xtc, sel_a='protein', sel_b='resname LIG', first_frame=0, last_frame=None, step=1, naming='plain'): """ @@ -19,9 +17,9 @@ def get_atom_group_distances(pdb, xtc, sel_a='protein', sel_b='resname LIG', xtc : str File name for the trajectory (xtc format). sel_a : str, default='protein' - Selection string to choose atoms for the first group. + Selection string to choose atoms for the first group. sel_b : str, default='resname LIG' - Selection string to choose atoms for the second group. + Selection string to choose atoms for the second group. first_frame : int, default=0 First frame to return of the features. Zero-based. last_frame : int, default=None @@ -50,31 +48,31 @@ def get_atom_group_distances(pdb, xtc, sel_a='protein', sel_b='resname LIG', num_at_b = len(b) # Name the atoms - if naming=='chainid': - at_labels_a = ['%s %s %s %s'%(atom.chainID,atom.residue.resname,atom.resid,atom.name) for atom in a] - at_labels_b = ['%s %s %s %s'%(atom.chainID,atom.residue.resname,atom.resid,atom.name) for atom in b] - elif naming=='segid': - at_labels_a = ['%s %s %s %s'%(atom.segid,atom.residue.resname,atom.resid,atom.name) for atom in a] - at_labels_b = ['%s %s %s %s'%(atom.segid,atom.residue.resname,atom.resid,atom.name) for atom in b] + if naming == 'chainid': + at_labels_a = ['%s %s %s %s' % (atom.chainID, atom.residue.resname, atom.resid, atom.name) for atom in a] + at_labels_b = ['%s %s %s %s' % (atom.chainID, atom.residue.resname, atom.resid, atom.name) for atom in b] + elif naming == 'segid': + at_labels_a = ['%s %s %s %s' % (atom.segid, atom.residue.resname, atom.resid, atom.name) for atom in a] + at_labels_b = ['%s %s %s %s' % (atom.segid, atom.residue.resname, atom.resid, atom.name) for atom in b] else: - at_labels_a = ['%s %s %s'%(atom.residue.resname,atom.resid,atom.name) for atom in a] - at_labels_b = ['%s %s %s'%(atom.residue.resname,atom.resid,atom.name) for atom in b] - + at_labels_a = ['%s %s %s' % (atom.residue.resname, atom.resid, atom.name) for atom in a] + at_labels_b = ['%s %s %s' % (atom.residue.resname, atom.resid, atom.name) for atom in b] + # Name the distance labels d_labels = [] k = -1 for i in range(num_at_a): for j in range(num_at_b): k += 1 - _dl = 'DIST: %s - %s'%(at_labels_a[i], at_labels_b[j]) + _dl = 'DIST: %s - %s' % (at_labels_a[i], at_labels_b[j]) d_labels.append(_dl) # Calculate the distances num_at = len(a) - num_dist = int(num_at*(num_at-1)/2) + num_dist = int(num_at * (num_at - 1) / 2) len_traj = len(u.trajectory[first_frame:last_frame:step]) - template = np.zeros([num_dist,]) - data_arr = np.zeros([len_traj,num_dist]) + template = np.zeros([num_dist, ]) + data_arr = np.zeros([len_traj, num_dist]) frame = 0 for ts in u.trajectory[first_frame:last_frame:step]: data_arr[frame] = ld.self_distance_array(a.positions, result=template) @@ -121,12 +119,12 @@ def get_atom_self_distances(pdb, xtc, selection='all', first_frame=0, last_frame num_at = len(a) # Name the atoms - if naming=='chainid': - at_labels = ['%s %s %s %s'%(atom.chainID,atom.residue.resname,atom.resid,atom.name) for atom in a] - elif naming=='segid': - at_labels = ['%s %s %s %s'%(atom.segid,atom.residue.resname,atom.resid,atom.name) for atom in a] + if naming == 'chainid': + at_labels = ['%s %s %s %s' % (atom.chainID, atom.residue.resname, atom.resid, atom.name) for atom in a] + elif naming == 'segid': + at_labels = ['%s %s %s %s' % (atom.segid, atom.residue.resname, atom.resid, atom.name) for atom in a] else: - at_labels = ['%s %s %s'%(atom.residue.resname,atom.resid,atom.name) for atom in a] + at_labels = ['%s %s %s' % (atom.residue.resname, atom.resid, atom.name) for atom in a] # Name the distance labels d_labels = [] @@ -134,22 +132,22 @@ def get_atom_self_distances(pdb, xtc, selection='all', first_frame=0, last_frame for i in range(num_at): for j in range(i + 1, num_at): k += 1 - _dl = 'DIST: %s - %s'%(at_labels[i], at_labels[j]) + _dl = 'DIST: %s - %s' % (at_labels[i], at_labels[j]) d_labels.append(_dl) # Calculate the distances num_at = len(a) - num_dist = int(num_at*(num_at-1)/2) + num_dist = int(num_at * (num_at - 1) / 2) len_traj = len(u.trajectory[first_frame:last_frame:step]) - template = np.zeros([num_dist,]) - data_arr = np.zeros([len_traj,num_dist]) + template = np.zeros([num_dist, ]) + data_arr = np.zeros([len_traj, num_dist]) frame = 0 for ts in u.trajectory[first_frame:last_frame:step]: data_arr[frame] = ld.self_distance_array(a.positions, result=template) frame += 1 return d_labels, data_arr - + def get_calpha_distances(pdb, xtc, first_frame=0, last_frame=None, step=1): """ @@ -176,17 +174,17 @@ def get_calpha_distances(pdb, xtc, first_frame=0, last_frame=None, step=1): Data for all C-alpha distances [Å] """ - names, data = get_atom_self_distances(pdb, xtc, - selection='name CA', - first_frame=first_frame, - last_frame=last_frame, - step=step) + names, data = get_atom_self_distances(pdb, xtc, + selection='name CA', + first_frame=first_frame, + last_frame=last_frame, + step=step) return names, data def select_gpcr_residues(gpcr_name, res_dbnum): """ - Gets sequential residue numbers for residues provided as GPCRdb numbers. + Gets sequential residue numbers for residues provided as GPCRdb numbers. Parameters ---------- @@ -247,21 +245,19 @@ def get_gpcr_calpha_distances(pdb, xtc, gpcr_name, res_dbnum, # Create the selection string selection = 'name CA and resid' for rn in resnums: - selection += ' %i'%rn + selection += ' %i' % rn # Create the GPCRdb distance labels distlabels = [] k = -1 for i in range(len(reslabels)): for j in range(i + 1, len(reslabels)): k += 1 - _dl = 'CA DIST: %s - %s'%(reslabels[i], reslabels[j]) + _dl = 'CA DIST: %s - %s' % (reslabels[i], reslabels[j]) distlabels.append(_dl) # Calculate the distances and get the sequential names - names, data = get_atom_self_distances(pdb, xtc, - selection=selection, - first_frame=first_frame, - last_frame=last_frame, - step=step) + names, data = get_atom_self_distances(pdb, xtc, + selection=selection, + first_frame=first_frame, + last_frame=last_frame, + step=step) return names, distlabels, data - - diff --git a/pensa/features/mda_torsions.py b/pensa/features/mda_torsions.py new file mode 100644 index 00000000..84d7c3f2 --- /dev/null +++ b/pensa/features/mda_torsions.py @@ -0,0 +1,587 @@ +import numpy as np +import MDAnalysis as mda +from MDAnalysis.analysis.dihedrals import Dihedral + + +def get_torsions(pdb, xtc, sel=[[0, 1, 2, 3], [1, 2, 3, 4]], first_frame=0, last_frame=None, step=1, naming=None): + """ + Load distances between all atom pairs between two selected groups. + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + sel : list, default=[[0, 1, 2, 3]] + List of quadruplets with selection indices to choose atoms for the torsions. + first_frame : int, default=0 + First frame to return of the features. Zero-based. + last_frame : int, default=None + Last frame to return of the features. Zero-based. + step : int, default=1 + Subsampling step width when reading the frames. + naming : str, default='plain' + Naming scheme for each atom in the feature names. + plain: neither chain nor segment ID included + chainid: include chain ID (only works if chains are defined) + segid: include segment ID (only works if segments are defined) + segindex: include segment index (only works if segments are defined) + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + """ + + for selection in sel: + assert len(selection) == 4 + + # Read the dihedral angles + u = mda.Universe(pdb, xtc) + torsion_atoms = [u.atoms[selection] for selection in sel] + dihedrals = Dihedral(torsion_atoms).run() + + # Generate the labels + torsion_labels = [] + for ta in torsion_atoms: + # Name the atoms + if naming == 'chainid': + at_labels = ['%s %s %s %s' % (atom.chainID, atom.residue.resname, atom.resid, atom.name) for atom in ta] + elif naming == 'segid': + at_labels = ['%s %s %s %s' % (atom.segid, atom.residue.resname, atom.resid, atom.name) for atom in ta] + elif naming == 'segindex': + at_labels = ['%s %s %s %s' % (atom.segindex, atom.residue.resname, atom.resid, atom.name) for atom in ta] + else: + at_labels = ['%s %s %s' % (atom.residue.resname, atom.resid, atom.name) for atom in ta] + # Name the torsion labels + _tl = 'TORS: %s - %s - %s - %s' % (at_labels[0], at_labels[1], at_labels[2], at_labels[3]) + torsion_labels.append(_tl) + + return torsion_labels, dihedrals.angles + + +def find_atom_by_name(res, at_name): + """ + Find the index of the first atom of a certain name in a residue. + + Parameters + ---------- + res : Residue + MDAnalysis residue object. + at_name : str + Name of the requested atom. + + Returns + ------- + index : int + Index of the first atom with name at_name or -1 (if none of the atoms has this name) + + """ + for atom in res.atoms: + if atom.name == at_name: + return atom.index + return -1 + + +def list_depth(a_list): + if isinstance(a_list, list): + return 1 + max(list_depth(item) for item in a_list) + else: + return 0 + + +def find_atom_indices_per_residue(pdb, at_names=["C4'", "P", "C4'", "P"], rel_res=[-1, 0, 0, 1], + selection='all', verbose=False): + """ + Find the indices of atoms with a certain name for each residue (and its neighbors). + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + at_names : list of str or list of list of str + Names of the requested atoms or list of sets of names of requested atoms. + If a list of lists is passed, all sub-lists must have the same length. + rel_res : list of int, default=[-1, 0, 0, 1]] + Residue number of each atom's residue relative to the current residue. + selection : str, default = 'all' + MDAnalysis selection string + verbose : bool, default = False + Print info for all residues. + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + """ + + # If only one name list is given, create a list with this list + if list_depth(at_names) <= 1: + at_names = [at_names] + # Make sure all name lists have the right length + for an in at_names: + assert len(an) == len(rel_res) + # Make sure the relative residue numbers are indices + rel_res = np.array(rel_res, dtype=int) + + u = mda.Universe(pdb) + a = u.select_atoms(selection) + r = a.residues + + indices_list = [] + + # In each residue .. + for i, res in enumerate(r): + + sel_resnums = res.resnum + rel_res + sel_resinds = i + rel_res + + # Check whether all residue indices are present. + if not np.all(sel_resinds < len(r)): + continue + + # Check whether consecutive indices correspond to consecutive residue numbers + # (we don't want to calculate torsions between non-connected residues) + if not np.all(sel_resnums == r[sel_resinds].resnums): + continue + + # Try each set of selection names ... + num_indices = 0 + num_at_sets = 0 + while num_indices < len(rel_res) and num_at_sets < len(at_names): + # For each selection name ... + indices = -np.ones(len(rel_res), dtype=int) + for j, at_name in enumerate(at_names[num_at_sets]): + # ... check each atom. + indices[j] = find_atom_by_name(r[i + rel_res[j]], at_name) + num_indices = np.sum(indices >= 0) + num_at_sets += 1 + + if num_indices == len(rel_res): + if verbose: + print(indices, a[indices].names, a[indices].resids) + indices_list.append(indices) + + return indices_list + + +def get_nucleicacid_backbone_torsions(pdb, xtc, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=False): + """ + Load nucleic acid backbone torsions + + ALPHA (α): O3'(i-1)-P(i)-O5'(i)-C5'(i) + BETA (β): P(i)-O5'(i)-C5'(i)-C4'(i) + GAMMA (γ): O5'(i)-C5'(i)-C4'(i)-C3'(i) + DELTA (δ): C5'(i)-C4'(i)-C3'(i)-O3'(i) + EPSILON (ε): C4'(i)-C3'(i)-O3'(i)-P(i + 1) + ZETA (ζ): C3'(i)-O3'(i)-P(i + 1)-O5'(i + 1) + CHI (χ): O4'(i)-C1'(i)-N9(i)-C4(i) for purines + O4'(i)-C1'(i)-N1(i)-C2(i) for pyridines + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + selection : list, default='all' + List of quadruplets with selection indices to choose atoms for the torsions. + first_frame : int, default=0 + First frame to return of the features. Zero-based. + last_frame : int, default=None + Last frame to return of the features. Zero-based. + step : int, default=1 + Subsampling step width when reading the frames. + naming : str, default='plain' + Naming scheme for each atom in the feature names. + plain: neither chain nor segment ID included + chainid: include chain ID (only works if chains are defined) + segid: include segment ID (only works if segments are defined) + segindex: include segment index (only works if segments are defined) + radians : bool, default=False + Return torsions in radians instead of degrees. + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + + """ + # Find indices of torsion atoms for each residue + # ALPHA (α): O3'(i-1)-P(i)-O5'(i)-C5'(i) + indices_alpha = find_atom_indices_per_residue( + pdb, + at_names=["O3'", "P", "O5'", "C5'"], + rel_res=[-1, 0, 0, 0], + selection=selection + ) + # BETA (β): P(i)-O5'(i)-C5'(i)-C4'(i) + indices_beta = find_atom_indices_per_residue( + pdb, + at_names=["P", "O5'", "C5'", "C4'"], + rel_res=[0, 0, 0, 0], + selection=selection + ) + # GAMMA (γ): O5'(i)-C5'(i)-C4'(i)-C3'(i) + indices_gamma = find_atom_indices_per_residue( + pdb, + at_names=["O5'", "C5'", "C4'", "C3'"], + rel_res=[0, 0, 0, 0], + selection=selection + ) + # DELTA (δ): C5'(i)-C4'(i)-C3'(i)-O3'(i) + indices_delta = find_atom_indices_per_residue( + pdb, + at_names=["C5'", "C4'", "C3'", "O3'"], + rel_res=[0, 0, 0, 0], + selection=selection + ) + # EPSILON (ε): C4'(i)-C3'(i)-O3'(i)-P(i + 1) + indices_epsilon = find_atom_indices_per_residue( + pdb, + at_names=["C4'", "C3'", "O3'", "P"], + rel_res=[0, 0, 0, 1], + selection=selection + ) + # ZETA (ζ): C3'(i)-O3'(i)-P(i + 1)-O5'(i + 1) + indices_zeta = find_atom_indices_per_residue( + pdb, + at_names=["C3'", "O3'", "P", "O5'"], + rel_res=[0, 0, 1, 1], + selection=selection + ) + # CHI (χ): O4'(i)-C1'(i)-N9(i)-C4(i) for purines + # O4'(i)-C1'(i)-N1(i)-C2(i) for pyridines + indices_chi = find_atom_indices_per_residue( + pdb, + at_names=[["O4'", "C1'", "N9", "C4"], ["O4'", "C1'", "N1", "C2"]], + rel_res=[0, 0, 0, 0], + selection=selection + ) + + # Define angle names for labels + angles = [] + angles += ['ALPHA'] * len(indices_alpha) + angles += ['BETA'] * len(indices_beta) + angles += ['GAMMA'] * len(indices_gamma) + angles += ['DELTA'] * len(indices_delta) + angles += ['EPSILON'] * len(indices_epsilon) + angles += ['ZETA'] * len(indices_zeta) + angles += ['CHI'] * len(indices_chi) + # Calculate the torsions + all_indices = indices_alpha + indices_beta + indices_gamma + indices_delta + indices_epsilon + indices_zeta + indices_chi + torsions = get_torsions( + pdb, xtc, sel=all_indices, + first_frame=0, last_frame=None, step=1, + naming=naming + ) + # Extract the residue info + nums = [pti.split(' - ')[1].split(' ')[-2] for pti in torsions[0]] + names = [pti.split(' - ')[1].split(' ')[-3] for pti in torsions[0]] + if naming == 'chainid' or naming == 'segid' or naming == 'segindex': + seg = [pti.split(' - ')[1].split(' ')[-4] for pti in torsions[0]] + else: + seg = ['0'] * len(angles) + # Construct label names + labels = [ang + ' ' + seg[i] + ' ' + names[i] + ' ' + nums[i] for i, ang in enumerate(angles)] + # Convert to radians if so desired + if radians: + values = torsions[1] * np.pi / 180 + else: + values = torsions[1] + return labels, values + + +def get_nucleicacid_pseudotorsions(pdb, xtc, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=False): + """ + Load nucleic acid pseudotorsions + + ETA (η): C4'(i-1)-P(i)-C4'(i)-P(i + 1) + THETA (θ): P(i)-C4'(i)-P(i + 1)-C4'(i + 1) + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + selection : list, default='all' + List of quadruplets with selection indices to choose atoms for the torsions. + first_frame : int, default=0 + First frame to return of the features. Zero-based. + last_frame : int, default=None + Last frame to return of the features. Zero-based. + step : int, default=1 + Subsampling step width when reading the frames. + naming : str, default='plain' + Naming scheme for each atom in the feature names. + plain: neither chain nor segment ID included + chainid: include chain ID (only works if chains are defined) + segid: include segment ID (only works if segments are defined) + segindex: include segment index (only works if segments are defined) + radians : bool, default=False + Return torsions in radians instead of degrees. + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + + """ + # Find indices of torsion atoms for each residue + indices_eta = find_atom_indices_per_residue( + pdb, + at_names=["C4'", "P", "C4'", "P"], + rel_res=[-1, 0, 0, 1], + selection=selection + ) + indices_theta = find_atom_indices_per_residue( + pdb, + at_names=["P", "C4'", "P", "C4'"], + rel_res=[0, 0, 1, 1], + selection=selection + ) + # Define angle names for labels + angles = ['ETA'] * len(indices_eta) + ['THETA'] * len(indices_theta) + # Calculate the torsions + torsions = get_torsions( + pdb, xtc, sel=indices_eta + indices_theta, + first_frame=0, last_frame=None, step=1, + naming=naming + ) + # Extract the residue info + nums = [pti.split(' - ')[1].split(' ')[-2] for pti in torsions[0]] + names = [pti.split(' - ')[1].split(' ')[-3] for pti in torsions[0]] + if naming == 'chainid' or naming == 'segid' or naming == 'segindex': + seg = [pti.split(' - ')[1].split(' ')[-4] for pti in torsions[0]] + else: + seg = ['0'] * len(angles) + # Construct label names + labels = [ang + ' ' + seg[i] + ' ' + names[i] + ' ' + nums[i] for i, ang in enumerate(angles)] + # Convert to radians if so desired + if radians: + values = torsions[1] * np.pi / 180 + else: + values = torsions[1] + return labels, values + + +def get_protein_backbone_torsions(pdb, xtc, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=False, + include_omega=False): + """ + Load protein backbone torsions + + PHI (φ): C(i-1)-N(i)-CA(i)-C(i) + PSI (ψ): N(i)-CA(i)-C(i)-N(i + 1) + OMEGA (ω): CA(i)-C(i)-N(i + 1)-CA(i + 1) + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + selection : list, default='all' + List of quadruplets with selection indices to choose atoms for the torsions. + first_frame : int, default=0 + First frame to return of the features. Zero-based. + last_frame : int, default=None + Last frame to return of the features. Zero-based. + step : int, default=1 + Subsampling step width when reading the frames. + naming : str, default='plain' + Naming scheme for each atom in the feature names. + plain: neither chain nor segment ID included + chainid: include chain ID (only works if chains are defined) + segid: include segment ID (only works if segments are defined) + segindex: include segment index (only works if segments are defined) + radians : bool, default=False + Return torsions in radians instead of degrees. + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + + """ + # Find indices of torsion atoms for each residue + # PHI (φ): C(i-1)-N(i)-CA(i)-C(i) + indices_phi = find_atom_indices_per_residue( + pdb, + at_names=["C", "N", "CA", "C"], + rel_res=[-1, 0, 0, 0], + selection=selection + ) + # PSI (ψ): N(i)-CA(i)-C(i)-N(i + 1) + indices_psi = find_atom_indices_per_residue( + pdb, + at_names=["N", "CA", "C", "N"], + rel_res=[0, 0, 0, 1], + selection=selection + ) + # OMEGA (ω): CA(i)-C(i)-N(i + 1)-CA(i + 1) + indices_omega = find_atom_indices_per_residue( + pdb, + at_names=["CA", "C", "N", "CA"], + rel_res=[0, 0, 1, 1], + selection=selection + ) + # Define angle names for labels + angles = ['PHI'] * len(indices_phi) + ['PSI'] * len(indices_psi) + torsion_selection = indices_phi + indices_psi + if include_omega: + angles += ['OMEGA'] * len(indices_omega) + torsion_selection += indices_omega + # Calculate the torsions + torsions = get_torsions( + pdb, xtc, sel=torsion_selection, + first_frame=0, last_frame=None, step=1, + naming=naming + ) + # Extract the residue info + nums = [pti.split(' - ')[1].split(' ')[-2] for pti in torsions[0]] + names = [pti.split(' - ')[1].split(' ')[-3] for pti in torsions[0]] + if naming == 'chainid' or naming == 'segid' or naming == 'segindex': + seg = [pti.split(' - ')[1].split(' ')[-4] for pti in torsions[0]] + else: + seg = ['0'] * len(angles) + # Construct label names + labels = [ang + ' ' + seg[i] + ' ' + names[i] + ' ' + nums[i] for i, ang in enumerate(angles)] + # Convert to radians if so desired + if radians: + values = torsions[1] * np.pi / 180 + else: + values = torsions[1] + return labels, values + + +at_names_chi1 = [["N", "CA", "CB", "CG"], + ["N", "CA", "CB", "CG1"], + ["N", "CA", "CB", "SG"], + ["N", "CA", "CB", "OG"], + ["N", "CA", "CB", "OG1"]] + +at_names_chi2 = [["CA", "CB", "CG", "CD"], + ["CA", "CB", "CG", "CD1"], + ["CA", "CB", "CG1", "CD"], + ["CA", "CB", "CG1", "CD1"], + ["CA", "CB", "CG", "OD1"], + ["CA", "CB", "CG", "ND1"], + ["CA", "CB", "CG", "SD"]] + +at_names_chi3 = [["CB", "CG", "CD", "NE"], + ["CB", "CG", "CD", "CE"], + ["CB", "CG", "CD", "OE1"], + ["CB", "CG", "SD", "CE"]] + +at_names_chi4 = [["CG", "CD", "NE", "CZ"], + ["CG", "CD", "CE", "NZ"]] + +at_names_chi5 = [["CD", "NE", "CZ", "NH1"]] + + +def get_protein_sidechain_torsions(pdb, xtc, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=False): + """ + Load protein sidechain torsions. + + Parameters + ---------- + pdb : str + File name for the reference file (PDB or GRO format). + xtc : str + File name for the trajectory (xtc format). + selection : list, default='all' + List of quadruplets with selection indices to choose atoms for the torsions. + first_frame : int, default=0 + First frame to return of the features. Zero-based. + last_frame : int, default=None + Last frame to return of the features. Zero-based. + step : int, default=1 + Subsampling step width when reading the frames. + naming : str, default='plain' + Naming scheme for each atom in the feature names. + plain: neither chain nor segment ID included + chainid: include chain ID (only works if chains are defined) + segid: include segment ID (only works if segments are defined) + segindex: include segment index (only works if segments are defined) + radians : bool, default=False + Return torsions in radians instead of degrees. + + Returns + ------- + feature_names : list of str + Generic names of all torsions + features_data : numpy array + Data for all torsions [Å] + + """ + # Find indices of torsion atoms for each residue + indices_chi1 = find_atom_indices_per_residue( + pdb, at_names_chi1, [0, 0, 0, 0], selection + ) + indices_chi2 = find_atom_indices_per_residue( + pdb, at_names_chi2, [0, 0, 0, 0], selection + ) + indices_chi3 = find_atom_indices_per_residue( + pdb, at_names_chi3, [0, 0, 0, 0], selection + ) + indices_chi4 = find_atom_indices_per_residue( + pdb, at_names_chi4, [0, 0, 0, 0], selection + ) + indices_chi5 = find_atom_indices_per_residue( + pdb, at_names_chi5, [0, 0, 0, 0], selection + ) + # Define angle names for labels + angles = [] + angles += ['CHI1'] * len(indices_chi1) + angles += ['CHI2'] * len(indices_chi2) + angles += ['CHI3'] * len(indices_chi3) + angles += ['CHI4'] * len(indices_chi4) + angles += ['CHI5'] * len(indices_chi5) + # Define torsion selections + torsion_selection = [] + torsion_selection += indices_chi1 + torsion_selection += indices_chi2 + torsion_selection += indices_chi3 + torsion_selection += indices_chi4 + torsion_selection += indices_chi5 + # Calculate the torsions + torsions = get_torsions( + pdb, xtc, sel=torsion_selection, + first_frame=0, last_frame=None, step=1, + naming=naming + ) + # Extract the residue info + nums = [pti.split(' - ')[1].split(' ')[-2] for pti in torsions[0]] + names = [pti.split(' - ')[1].split(' ')[-3] for pti in torsions[0]] + if naming == 'chainid' or naming == 'segid' or naming == 'segindex': + seg = [pti.split(' - ')[1].split(' ')[-4] for pti in torsions[0]] + else: + seg = ['0'] * len(angles) + # Construct label names + labels = [ang + ' ' + seg[i] + ' ' + names[i] + ' ' + nums[i] for i, ang in enumerate(angles)] + # Convert to radians if so desired + if radians: + values = torsions[1] * np.pi / 180 + else: + values = torsions[1] + return labels, values diff --git a/pensa/features/processing.py b/pensa/features/processing.py index 6fb03b03..adb93403 100644 --- a/pensa/features/processing.py +++ b/pensa/features/processing.py @@ -1,22 +1,13 @@ import numpy as np -import scipy as sp -import scipy.stats -import scipy.spatial -import scipy.spatial.distance -import pyemma -from pyemma.util.contexts import settings -import MDAnalysis as mda -import matplotlib.pyplot as plt import os -import warnings from pensa.preprocessing import sort_coordinates def get_feature_subset(feat, data, selection): """ - Returns a subset of selected features. + Returns a subset of selected features. Does not check whether the selected features are actually present in the input. - + Parameters ---------- feat : list of str @@ -25,21 +16,21 @@ def get_feature_subset(feat, data, selection): Feature values data from the simulation. selection : list of str Names of the selected features. - + Returns ------- sub_feat : list of str List with all feature names of the subset. sub_data : float array Feature values data of the subset. - + """ # Select the feature and get its index. - indices = np.where( [f in selection for f in feat] )[0] + indices = np.where([f in selection for f in feat])[0] # Extract the new names. sub_feat = list(np.array(feat)[indices]) # Extract the timeseries. - sub_data = data[:,indices] + sub_data = data[:, indices] return sub_feat, sub_data @@ -49,7 +40,7 @@ def get_feature_subset(feat, data, selection): def get_feature_data(feat, data, feature_name): """ Returns the timeseries of one particular feature. - + Parameters ---------- feat : list of str @@ -58,24 +49,24 @@ def get_feature_data(feat, data, feature_name): Feature values data from the simulation. feature_name : str Name of the selected feature. - + Returns ------- timeseries : float array Value of the feature for each frame. - + """ # Select the feature and get its index. - index = np.where( np.array( feat ) == feature_name )[0][0] + index = np.where(np.array(feat) == feature_name)[0][0] # Extract the timeseries. - timeseries = data[:,index] + timeseries = data[:, index] return timeseries def get_feature_timeseries(feat, data, feature_type, feature_name): """ Returns the timeseries of one particular feature from a set with several feature types. - + Parameters ---------- feat : list of str @@ -83,24 +74,26 @@ def get_feature_timeseries(feat, data, feature_type, feature_name): data : float array Feature values data from the simulation. feature_type : str - Type of the selected feature + Type of the selected feature ('bb-torsions', 'bb-distances', 'sc-torsions'). feature_name : str Name of the selected feature. - + Returns ------- timeseries : float array Value of the feature for each frame. - + """ - timeseries = get_feature_data(feat[feature_type], data[feature_type], feature_name) + timeseries = get_feature_data( + feat[feature_type], data[feature_type], feature_name) return timeseries -def get_multivar_res(feat,data): + +def get_multivar_res(feat, data): """ Groups each timeseries of all features for one particular residue. - + Parameters ---------- @@ -117,37 +110,37 @@ def get_multivar_res(feat,data): Data for all features """ - + feat_name_list = feat - #obtaining the residue numbers + # obtaining the residue numbers res_numbers = [int(feat_name.split()[-1]) for feat_name in feat_name_list] - #grouping indices where feature refers to same residue - index_same_res = [list(np.where(np.array(res_numbers)==seq_num)[0]) - for seq_num in list(set(res_numbers))] - + # grouping indices where feature refers to same residue + index_same_res = [list(np.where(np.array(res_numbers) == seq_num)[0]) + for seq_num in list(set(res_numbers))] + new_data = [] sorted_names = [] - + transdata = data.T for residue in index_same_res: - new_data.append( np.array( [transdata[residx] for residx in residue] ) ) + new_data.append(np.array([transdata[residx] for residx in residue])) sorted_names = [] for residue in range(len(index_same_res)): for residue_dim in index_same_res[residue]: feat_name_split = feat_name_list[residue].split() - resname = feat_name_split[-2] + ' ' + feat_name_split[-1] + resname = feat_name_split[-2] + ' ' + feat_name_split[-1] sorted_names.append(resname) new_data = np.array(new_data, dtype=object) - + return sorted_names, new_data - + def get_multivar_res_timeseries(feat, data, feature_type, write=None, out_name=None): """ Returns the timeseries of one particular feature. - + Parameters ---------- feat : list of str @@ -155,13 +148,13 @@ def get_multivar_res_timeseries(feat, data, feature_type, write=None, out_name=N data : float array Feature values data from the simulation. feature_type : str - Type of the selected feature + Type of the selected feature ('bb-torsions', 'bb-distances', 'sc-torsions'). write : bool, optional If true, write out the data into a directory titled with the feature_type str. The default is None. out_name : str, optional - Prefix for the written data. The default is None. + Prefix for the written data. The default is None. Returns ------- @@ -170,45 +163,47 @@ def get_multivar_res_timeseries(feat, data, feature_type, write=None, out_name=N features_data : numpy array Data for all features """ - + # Initialize the dictionaries. feature_names = {} features_data = {} - + feat_name_list = feat[feature_type] - #obtaining the residue numbers + # obtaining the residue numbers res_numbers = [int(feat_name.split()[-1]) for feat_name in feat_name_list] - #grouping indices where feature refers to same residue - index_same_res = [list(np.where(np.array(res_numbers)==seq_num)[0]) - for seq_num in list(set(res_numbers))] - #obtaining timeseries data for each residue - multivar_res_timeseries_data=[] + # grouping indices where feature refers to same residue + index_same_res = [list(np.where(np.array(res_numbers) == seq_num)[0]) + for seq_num in list(set(res_numbers))] + # obtaining timeseries data for each residue + multivar_res_timeseries_data = [] sorted_names = [] for residue in range(len(index_same_res)): - feat_timeseries=[] + feat_timeseries = [] for residue_dim in index_same_res[residue]: - single_feat_timeseries = get_feature_timeseries(feat,data,feature_type,feat_name_list[residue_dim]) + single_feat_timeseries = get_feature_timeseries( + feat, data, feature_type, feat_name_list[residue_dim]) feat_timeseries.append(list(single_feat_timeseries)) multivar_res_timeseries_data.append(feat_timeseries) feat_name_split = feat_name_list[residue_dim].split() - resname = feat_name_split[-2] + ' ' + feat_name_split[-1] + resname = feat_name_split[-2] + ' ' + feat_name_split[-1] sorted_names.append(resname) if write is True: - for subdir in [feature_type+'/']: + for subdir in [feature_type + '/']: if not os.path.exists(subdir): os.makedirs(subdir) - resname_out = feat_name_split[-2] + feat_name_split[-1] - filename= feature_type+'/' + out_name + resname_out + ".txt" - np.savetxt(filename, feat_timeseries, delimiter=',', newline='\n') - + resname_out = feat_name_split[-2] + feat_name_split[-1] + filename = feature_type + '/' + out_name + resname_out + ".txt" + np.savetxt(filename, feat_timeseries, delimiter=', ', newline='\n') + # return multivar_res_timeseries_data - feature_names[feature_type]=sorted_names - features_data[feature_type]=np.array(multivar_res_timeseries_data, dtype=object) + feature_names[feature_type] = sorted_names + features_data[feature_type] = np.array( + multivar_res_timeseries_data, dtype=object) # Return the dictionaries. - return feature_names, features_data + return feature_names, features_data + - -def match_sim_lengths(sim1,sim2): +def match_sim_lengths(sim1, sim2): """ Make two lists the same length by truncating the longer list to match. @@ -228,46 +223,45 @@ def match_sim_lengths(sim1,sim2): A one dimensional distribution of a specific feature. """ - if len(sim1)!=len(sim2): - if len(sim1)>len(sim2): - sim1=sim1[0:len(sim2)] - if len(sim1) len(sim2): + sim1 = sim1[0:len(sim2)] + if len(sim1) < len(sim2): + sim2 = sim2[0:len(sim1)] return sim1, sim2 - # -- Utilities to sort the features def sort_features(names, sortby): """ Sorts features by a list of values. - + Parameters ---------- names : str array Array of feature names. sortby : float array Array of the values to sort the names by. - + Returns ------- - sort : array of tuples [str,float] + sort : array of tuples [str, float] Array of sorted tuples with feature and value. - + """ # Get the indices of the sorted order - sort_id = np.argsort(sortby)[::-1] + sort_id = np.argsort(sortby)[::-1] # Bring the names and values in the right order - sorted_names = [] + sorted_names = [] sorted_values = [] for i in sort_id: sorted_names.append(np.array(names)[i]) sorted_values.append(sortby[i]) sn, sv = np.array(sorted_names), np.array(sorted_values) # Format for output - sort = np.array([sn,sv]).T + sort = np.array([sn, sv]).T return sort @@ -285,15 +279,16 @@ def sort_sincos_torsions_by_resnum(tors, data): """ renamed = [] for t in tors: - rn = t.split(' ')[-1].replace(')','') - ft = t.split(' ')[0].replace('(',' ') + rn = t.split(' ')[-1].replace(')', '') + ft = t.split(' ')[0].replace('(', ' ') sincos, angle = ft.split(' ') - renamed.append('%09i %s %s'%(int(rn),angle,sincos)) + renamed.append('%09i %s %s' % (int(rn), angle, sincos)) new_order = np.argsort(renamed) new_tors = np.array(tors)[new_order].tolist() - new_data = data[:,new_order] + new_data = data[:, new_order] return new_tors, new_data + def sort_torsions_by_resnum(tors, data): """ Sort torsion features by the residue number.. @@ -310,12 +305,13 @@ def sort_torsions_by_resnum(tors, data): for t in tors: rn = t.split(' ')[-1] ft = t.split(' ')[0] - renamed.append('%09i %s'%(int(rn),ft)) + renamed.append('%09i %s' % (int(rn), ft)) new_order = np.argsort(renamed) new_tors = np.array(tors)[new_order].tolist() - new_data = data[:,new_order] + new_data = data[:, new_order] return new_tors, new_data + def sort_features_alphabetically(tors, data): """ Sort torsion features alphabetically. @@ -333,7 +329,7 @@ def sort_features_alphabetically(tors, data): renamed.append(t) new_order = np.argsort(renamed) new_tors = np.array(tors)[new_order].tolist() - new_data = data[:,new_order] + new_data = data[:, new_order] return new_tors, new_data @@ -351,11 +347,11 @@ def sort_distances_by_resnum(dist, data): """ renamed = [] for d in dist: - rn1, at1, rn2, at2 = np.array(d.split(' '))[np.array([2,3,6,7])] - renamed.append('%09i %s %09i %s'%(int(rn1),at1,int(rn2),at2)) + rn1, at1, rn2, at2 = np.array(d.split(' '))[np.array([2, 3, 6, 7])] + renamed.append('%09i %s %09i %s' % (int(rn1), at1, int(rn2), at2)) new_order = np.argsort(renamed) new_dist = np.array(dist)[new_order].tolist() - new_data = data[:,new_order] + new_data = data[:, new_order] return new_dist, new_data @@ -388,7 +384,7 @@ def select_common_features(features_a, features_b, boolean=True): common_a = np.array(is_common_a) common_b = np.array(is_common_b) return common_a, common_b - + def get_common_features_data(features_a, features_b, data_a, data_b): """ @@ -412,9 +408,10 @@ def get_common_features_data(features_a, features_b, data_a, data_b): Data corresponding to common features between the two trajectories. """ is_common_a, is_common_b = select_common_features(features_a, features_b) - new_data_a = data_a[:,is_common_a] + new_data_a = data_a[:, is_common_a] new_data_b = data_b[:, is_common_b] - new_features_a, new_features_b = select_common_features(features_a, features_b, boolean=False) + new_features_a, new_features_b = select_common_features( + features_a, features_b, boolean=False) return new_features_a, new_features_b, new_data_a, new_data_b @@ -423,9 +420,9 @@ def get_common_features_data(features_a, features_b, data_a, data_b): def correct_spher_angle_periodicity(two_angles): """ - Correcting for the periodicity of spherical angles [radians]. + Correcting for the periodicity of spherical angles [radians]. Waters featurized using PENSA and including discrete occupancy are handled. - + Parameters ---------- angle : list of psi and theta angles @@ -437,17 +434,19 @@ def correct_spher_angle_periodicity(two_angles): Periodically corrected angle feature. """ - - # PSI + + # PSI new_psi = two_angles[0].copy() psi_continuous_angles = [angle for angle in new_psi if angle != 10000.0] - psi_index_cont_angles = [index for index, angle in enumerate(new_psi) if angle != 10000.0] - + psi_index_cont_angles = [index for index, + angle in enumerate(new_psi) if angle != 10000.0] + psi_heights = np.histogram(psi_continuous_angles, bins=90, density=True) - ## Shift everything before bin with minimum height by periodic amount φ ∈ [0, 2π) - psi_shift = 2*np.pi - if psi_heights[0][0] > min(psi_heights[0]): - perbound = psi_heights[1][np.where(psi_heights[0] == min(psi_heights[0]))[0][0]+1] + # Shift everything before bin with minimum height by periodic amount φ ∈ [0, 2π) + psi_shift = 2 * np.pi + if psi_heights[0][0] > min(psi_heights[0]): + perbound = psi_heights[1][np.where( + psi_heights[0] == min(psi_heights[0]))[0][0] + 1] for angle_index in range(len(psi_continuous_angles)): if psi_continuous_angles[angle_index] < perbound: @@ -455,28 +454,35 @@ def correct_spher_angle_periodicity(two_angles): for index in range(len(psi_index_cont_angles)): new_psi[psi_index_cont_angles[index]] = psi_continuous_angles[index] - # THETA + # THETA new_theta = two_angles[1].copy() - theta_continuous_angles = [angle for angle in new_theta if angle != 10000.0] - theta_index_cont_angles = [index for index, angle in enumerate(new_theta) if angle != 10000.0] - - theta_heights = np.histogram(theta_continuous_angles, bins=90, density=True) - ## Shift everything before bin with minimum height by periodic amount θ ∈ [0, π] - theta_shift = 2*np.pi - if theta_heights[0][0] > min(theta_heights[0]): - perbound = theta_heights[1][np.where(theta_heights[0] == min(theta_heights[0]))[0][0]+1] + theta_continuous_angles = [ + angle for angle in new_theta if angle != 10000.0] + theta_index_cont_angles = [index for index, + angle in enumerate(new_theta) if angle != 10000.0] + + theta_heights = np.histogram( + theta_continuous_angles, bins=90, density=True) + # Shift everything before bin with minimum height by periodic amount θ ∈ [0, π] + theta_shift = 2 * np.pi + if theta_heights[0][0] > min(theta_heights[0]): + perbound = theta_heights[1][np.where( + theta_heights[0] == min(theta_heights[0]))[0][0] + 1] for angle_index in range(len(theta_continuous_angles)): if theta_continuous_angles[angle_index] < perbound: - theta_continuous_angles[angle_index] = theta_shift - theta_continuous_angles[angle_index] + theta_continuous_angles[angle_index] = theta_shift - \ + theta_continuous_angles[angle_index] for index in range(len(theta_index_cont_angles)): - new_theta[theta_index_cont_angles[index]] = theta_continuous_angles[index] - + new_theta[theta_index_cont_angles[index] + ] = theta_continuous_angles[index] + return [new_psi, new_theta] + def correct_angle_periodicity(angle): """ - Correcting for the periodicity of angles [radians]. - + Correcting for the periodicity of angles [radians]. + Parameters ---------- angle : list @@ -490,14 +496,14 @@ def correct_angle_periodicity(angle): """ new_angle = angle.copy() heights = np.histogram(new_angle, bins=90, density=True) - ## Shift everything before bin with minimum height by periodic amount - if heights[0][0] > min(heights[0]): - perbound = heights[1][np.where(heights[0] == min(heights[0]))[0][0]+1] + # Shift everything before bin with minimum height by periodic amount + if heights[0][0] > min(heights[0]): + perbound = heights[1][np.where(heights[0] == min(heights[0]))[0][0] + 1] # print(perbound) for angle_index in range(len(new_angle)): if new_angle[angle_index] < perbound: - new_angle[angle_index] += 2*np.pi - + new_angle[angle_index] += 2 * np.pi + return new_angle @@ -531,7 +537,9 @@ def sort_traj_along_feature(feat, data, feature_name, ref_name, trj_name, out_na Sorted data of the selected feature. """ - if verbose: print('Sorting along feature '+feature_name) + if verbose: + print('Sorting along feature ' + feature_name) d = get_feature_data(feat, data, feature_name) - d_sorted, sort_idx, oidx_sort = sort_coordinates(d, ref_name, trj_name, out_name, start_frame=start_frame) + d_sorted, sort_idx, oidx_sort = sort_coordinates( + d, ref_name, trj_name, out_name, start_frame=start_frame) return d_sorted diff --git a/pensa/features/pyemma_features.py b/pensa/features/pyemma_features.py index 8efe1690..190d685d 100644 --- a/pensa/features/pyemma_features.py +++ b/pensa/features/pyemma_features.py @@ -1,4 +1,4 @@ -# -*- coding: utf-8 -*- +# - * - coding: utf-8 - * - """ Methods to featurize a protein, based on PyEMMA. @@ -6,23 +6,20 @@ http://www.emma-project.org/latest/api/generated/pyemma.coordinates.featurizer.html """ -import warnings -import numpy as np import pyemma -from pyemma.util.contexts import settings -from pensa.features.processing import get_feature_timeseries +from pensa.features.processing import get_feature_timeseries from pensa.preprocessing.coordinates import sort_coordinates # -- Loading the Features -- -def get_structure_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, - features=['bb-torsions','sc-torsions','bb-distances'], - resnum_offset=0): +def get_pyemma_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, + features=['bb-torsions', 'sc-torsions', 'bb-distances'], + resnum_offset=0): """ Load the features. Currently implemented: bb-torsions, sc-torsions, bb-distances - + Parameters ---------- pdb : str @@ -32,21 +29,21 @@ def get_structure_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, start_frame : int, default=0 First frame to return of the features. Already takes subsampling by stride>=1 into account. step_width : int, default=1 - Subsampling step width when reading the frames. + Subsampling step width when reading the frames. cossin : bool, default=False Use cosine and sine for angles. features : list of str, default=['bb-torsions', 'sc-torsions'] Names of the features to be extracted. resnum_offset : int, default=0 Number to subtract from the residue numbers that are loaded from the reference file. - + Returns ------- feature_names : dict of lists of str Names of all features features_data : dict of numpy arrays Data for all features - + """ # Initialize the dictionaries. feature_names = {} @@ -74,7 +71,7 @@ def get_structure_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, features_data['bb-distances'] = bbdistances_data # Remove the residue-number offset if resnum_offset != 0: - feature_names = _remove_resnum_offset(feature_names,resnum_offset) + feature_names = _remove_resnum_offset(feature_names, resnum_offset) # Return the dictionaries. return feature_names, features_data @@ -82,94 +79,94 @@ def get_structure_features(pdb, xtc, start_frame=0, step_width=1, cossin=False, def _describe_dist_without_atom_numbers(feature_names): """ Provides feature descriptors without atom numbers. - + Parameters ---------- feature_names : dict Names of all features (assumes distances). - + Returns ------- desc : list of str The feature descriptors without atom numbers. - + """ desc = feature_names.describe() - desc = [ _remove_atom_numbers_from_distance(d) for d in desc ] + desc = [_remove_atom_numbers_from_distance(d) for d in desc] return desc def _remove_atom_numbers_from_distance(feat_str): """ Remove atom numbers from a distance feature string. - + Parameters ---------- feat_str : str The string describing a single feature. - + Returns ------- new_feat : str The feature string without atom numbers. - + """ # Split the feature string in its parts parts = feat_str.split(' ') # Glue the desired parts back together new_feat = parts[0] - for nr in [1,2,3,5,6,7,8]: - new_feat += ' '+parts[nr] + for nr in [1, 2, 3, 5, 6, 7, 8]: + new_feat += ' ' + parts[nr] return new_feat def _remove_resnum_offset(features, offset): """ Removes (subtracts) the offset from residue numbers in PyEMMA structure features. - + Parameters ---------- features : list The feature names to be modified. offset : int The number to subtract from the residue numbers. - + Returns ------- new_feastures : str The feature names without the offset. - - """ + + """ new_features = {} for key in features.keys(): - new_features[key] = [] + new_features[key] = [] if 'bb-torsions' in features.keys(): for f in features['bb-torsions']: fsplit = f.split(' ') - resnum = int(f.split(' ')[3])-offset + resnum = int(f.split(' ')[3]) - offset fsplit[3] = str(resnum) new_features['bb-torsions'].append(' '.join(fsplit)) - + if 'sc-torsions' in features.keys(): for f in features['sc-torsions']: fsplit = f.split(' ') - resnum = int(f.split(' ')[3])-offset + resnum = int(f.split(' ')[3]) - offset fsplit[3] = str(resnum) new_features['sc-torsions'].append(' '.join(fsplit)) - + if 'bb-distances' in features.keys(): for f in features['bb-distances']: fsplit = f.split(' ') - resnum1 = int(f.split(' ')[2])-offset - resnum2 = int(f.split(' ')[6])-offset + resnum1 = int(f.split(' ')[2]) - offset + resnum2 = int(f.split(' ')[6]) - offset fsplit[2] = str(resnum1) fsplit[6] = str(resnum2) new_features['bb-distances'].append(' '.join(fsplit)) - + return new_features - - + + def sort_traj_along_pyemma_feature(feat, data, feature_name, feature_type, ref_name, trj_name, out_name, start_frame=0): """ Sort a trajectory along a PyEMMA feature. @@ -204,4 +201,3 @@ def sort_traj_along_pyemma_feature(feat, data, feature_name, feature_type, ref_n sort_idx, oidx_sort = sort_coordinates(d, ref_name, trj_name, out_name, start_frame=start_frame) d_sorted = d[sort_idx] return d_sorted - diff --git a/pensa/features/txt_features.py b/pensa/features/txt_features.py index 7f57cac5..3d4bbb8a 100644 --- a/pensa/features/txt_features.py +++ b/pensa/features/txt_features.py @@ -1,13 +1,11 @@ import numpy as np -from pensa import * -import random +import random import math - def get_txt_features_ala2(filename, num_frames, cossin=False): """ - Parses features for ala2 from a text file. + Parses features for ala2 from a text file. The text file must be formatted with "phi", followed by all phi angles, a blank line, followed by "psi" and all psi angles, with one angle per line. @@ -51,7 +49,7 @@ def get_txt_features_ala2(filename, num_frames, cossin=False): features = np.zeros((num_frames, 2)) for i in range(num_frames): features[i, 0] = phi[i] - reatures[i, 1] = psi[i] + features[i, 1] = psi[i] else: features = np.zeros((num_frames, 4)) for i in range(num_frames): @@ -61,6 +59,3 @@ def get_txt_features_ala2(filename, num_frames, cossin=False): features[i, 3] = math.sin(psi[i]) return features - - - diff --git a/pensa/features/water_features.py b/pensa/features/water_features.py index 2b01d4d8..c3939c3d 100644 --- a/pensa/features/water_features.py +++ b/pensa/features/water_features.py @@ -1,29 +1,29 @@ -# -*- coding: utf-8 -*- +# - * - coding: utf-8 - * - """ Methods to obtain a timeseries distribution for the water pockets which respresents a combination of the water occupancy (binary variable) and the water polarisation (continuous variable). Water pockets are defined as radius 3.5 Angstroms (based off of hydrogen bond lengths) -centered on the probability density maxima of waters. If there is ever an instance -where two water molecules occupy the same pocket at the same time, then the water that +centered on the probability density maxima of waters. If there is ever an instance +where two water molecules occupy the same pocket at the same time, then the water that occupies the pocket most often is used to obtain the polarisation. The methods here are based on the following paper: - | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: - | Ion-water coupling controls class A GPCR signal transduction pathways. + | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: + | Ion-water coupling controls class A GPCR signal transduction pathways. | https://doi.org/10.1101/2020.08.28.271510 - + """ import MDAnalysis as mda import numpy as np -import itertools as it from gridData import Grid from tqdm import tqdm import os -from pensa.preprocessing.density import * - +from pensa.preprocessing.density import \ + convert_to_occ, data_out, write_atom_to_pdb, get_grid, local_maxima_3D + def _convert_to_dipole(water_atom_positions): """ @@ -43,30 +43,31 @@ def _convert_to_dipole(water_atom_positions): """ - ## Coordinates for water atoms + # Coordinates for water atoms Ot0 = np.array(water_atom_positions[0]) H1t0 = np.array(water_atom_positions[1]) H2t0 = np.array(water_atom_positions[2]) - - ## Dipole vector + + # Dipole vector dipVector0 = (H1t0 + H2t0) * 0.5 - Ot0 - x_axis=dipVector0[0] - y_axis=dipVector0[1] - z_axis=dipVector0[2] - - ## Convert to spherical coordinates - ## radians + x_axis = dipVector0[0] + y_axis = dipVector0[1] + z_axis = dipVector0[2] + + # Convert to spherical coordinates + # radians # φ ∈ [0, 2π) - psi=np.arctan2(y_axis,x_axis) + psi = np.arctan2(y_axis, x_axis) # θ ∈ [0, π] - theta=np.arccos(z_axis/(np.sqrt(x_axis**2+y_axis**2+z_axis**2))) - ## degrees - # psi=math.degrees(np.arctan2(y_axis,x_axis)) - # theta=math.degrees(np.arccos(z_axis/(np.sqrt(x_axis**2+y_axis**2+z_axis**2)))) + theta = np.arccos(z_axis / (np.sqrt(x_axis ** 2 + y_axis ** 2 + z_axis ** 2))) + # degrees + # psi=math.degrees(np.arctan2(y_axis, x_axis)) + # theta=math.degrees(np.arccos(z_axis/(np.sqrt(x_axis * *2 + y_axis * *2 + z_axis * *2)))) return psi, theta -def get_water_features(structure_input, xtc_input, atomgroup, top_waters=10, + +def get_water_features(structure_input, xtc_input, atomgroup, top_waters=10, grid_input=None, write=None, write_grid_as=None, out_name=None): """ Featurize water pockets for the top X most probable waters (top_waters). @@ -87,7 +88,7 @@ def get_water_features(structure_input, xtc_input, atomgroup, top_waters=10, If true, the following data will be written out: reference pdb with occupancies, water distributions, water data summary. The default is None. write_grid_as : str, optional - If you choose to write out the grid, you must specify the water model + If you choose to write out the grid, you must specify the water model to convert the density into. The default is None. Options are suggested if default. out_name : str, optional Prefix for all written filenames. The default is None. @@ -104,13 +105,13 @@ def get_water_features(structure_input, xtc_input, atomgroup, top_waters=10, if write is not None: if out_name is None: print('WARNING: You are writing results without providing out_name.') - + # Initialize the dictionaries. feature_names = {} features_data = {} - + u = mda.Universe(structure_input, xtc_input) - + if write is True: if not os.path.exists('water_features/'): os.makedirs('water_features/') @@ -126,123 +127,118 @@ def get_water_features(structure_input, xtc_input, atomgroup, top_waters=10, # write average protein coordinates p.write(pdb_outname) # just make sure that we have clean original coordinates again (start at the beginning) - u.trajectory.rewind() - + u.trajectory.rewind() + if grid_input is None: - g = get_grid(u, atomgroup, write_grid_as, out_name) + g = get_grid(u, atomgroup, write_grid_as, out_name) else: - g = Grid(grid_input) + g = Grid(grid_input) elif grid_input is None: - g = get_grid(u, atomgroup) + g = get_grid(u, atomgroup) else: - g = Grid(grid_input) + g = Grid(grid_input) xyz, val = local_maxima_3D(g.grid) - ## Negate the array to get probabilities in descending order - val_sort = np.argsort(-1*val.copy()) - coords = [xyz[max_val] for max_val in val_sort] - maxdens_coord_str = [str(item)[1:-1] for item in coords] - water_information=[] - water_dists=[] + # Negate the array to get probabilities in descending order + val_sort = np.argsort(-1 * val.copy()) + coords = [xyz[max_val] for max_val in val_sort] + # maxdens_coord_str = [str(item)[1:-1] for item in coords] + water_information = [] + water_dists = [] if top_waters > len(coords): - top_waters = len(coords) - + top_waters = len(coords) print('\n') - print('Featurizing ',top_waters,' Waters') + print('Featurizing ', top_waters, ' Waters') for wat_no in range(top_waters): print('\n') - print('Water no: ',wat_no+1) + print('Water no: ', wat_no + 1) print('\n') - thetalist=[] - psilist=[] + thetalist = [] + psilist = [] - ## Find all water atoms within 3.5 Angstroms of density maxima - # Shifting the coordinates of the maxima by the grid origin to match + # Find all water atoms within 3.5 Angstroms of density maxima + # Shifting the coordinates of the maxima by the grid origin to match # the simulation box coordinates - shifted_coords=coords[wat_no]+g.origin + shifted_coords = coords[wat_no] + g.origin point_str = str(shifted_coords)[1:-1] - counting=[] - for frame_no in tqdm(range(len(u.trajectory))): - # for frame_no in tqdm(range(100)): + counting = [] + for frame_no in tqdm(range(len(u.trajectory))): u.trajectory[frame_no] radius = ' 3.5' atomgroup_IDS = u.select_atoms('name ' + atomgroup + ' and point ' + point_str + radius).indices counting.append(atomgroup_IDS) - - ## Water atom indices that appear in the water site + + # Water atom indices that appear in the water site flat_list = [item for sublist in counting for item in sublist] - - ## Extract water orientation timeseries - for frame_no in tqdm(range(len(u.trajectory))): - # for frame_no in tqdm(range(100)): + + # Extract water orientation timeseries + for frame_no in tqdm(range(len(u.trajectory))): u.trajectory[frame_no] - waters_resid=counting[frame_no] - if len(waters_resid)==1: - ## (x,y,z) positions for the water oxygen at trajectory frame_no + waters_resid = counting[frame_no] + if len(waters_resid) == 1: + # (x, y, z) positions for the water oxygen at trajectory frame_no water_atom_positions = [list(pos) for pos in u.select_atoms('byres index ' + str(waters_resid[0])).positions] psi, theta = _convert_to_dipole(water_atom_positions) psilist.append(psi) thetalist.append(theta) - ## Featurize water with highest pocket occupation (if multiple waters in pocket) - elif len(waters_resid)>1: - freq_count=[] + # Featurize water with highest pocket occupation (if multiple waters in pocket) + elif len(waters_resid) > 1: + freq_count = [] for ID in waters_resid: - freq_count.append([flat_list.count(ID),ID]) - freq_count.sort(key = lambda x: x[0]) + freq_count.append([flat_list.count(ID), ID]) + freq_count.sort(key=lambda x: x[0]) water_atom_positions = [list(pos) for pos in u.select_atoms('byres index ' + str(freq_count[-1][1])).positions] psi, theta = _convert_to_dipole(water_atom_positions) psilist.append(psi) thetalist.append(theta) - ## 10000.0 = no waters bound - elif len(waters_resid)<1: + # 10000.0 = no waters bound + elif len(waters_resid) < 1: psilist.append(10000.0) thetalist.append(10000.0) water_out = [psilist, thetalist] - water_dists.append(water_out) - water_ID = "O" + str(wat_no+1) - water_pocket_occupation_frequency = 1 - psilist.count(10000.0)/len(psilist) - water_pocket_occupation_frequency = round(water_pocket_occupation_frequency,4) + water_dists.append(water_out) + water_ID = "O" + str(wat_no + 1) + water_pocket_occupation_frequency = 1 - psilist.count(10000.0) / len(psilist) + water_pocket_occupation_frequency = round(water_pocket_occupation_frequency, 4) atom_location = shifted_coords - water_information.append([water_ID,list(atom_location),water_pocket_occupation_frequency]) - - ## Write data out and visualize water sites in pdb - if write is True: - data_out('water_features/' + out_name + water_ID + '.txt', water_out) - data_out('water_features/' + out_name + 'WatersSummary.txt', water_information) + water_information.append([water_ID, list(atom_location), water_pocket_occupation_frequency]) + + # Write data out and visualize water sites in pdb + if write is True: + data_out('water_features/' + out_name + water_ID + '.txt', water_out) + data_out('water_features/' + out_name + 'WatersSummary.txt', water_information) write_atom_to_pdb(pdb_outname, atom_location, water_ID, atomgroup) u_pdb = mda.Universe(pdb_outname) u_pdb.add_TopologyAttr('tempfactors') # Write values as beta-factors ("tempfactors") to a PDB file for res in range(len(water_information)): - #scale the water resid by the starting resid - water_resid = len(u_pdb.residues) - wat_no-1 + res + # scale the water resid by the starting resid + water_resid = len(u_pdb.residues) - wat_no - 1 + res u_pdb.residues[water_resid].atoms.tempfactors = water_information[res][-1] u_pdb.atoms.write(pdb_outname) - + # Add water pocket orientations - feature_names['WaterPocket_Distr']= [watinf[0] for watinf in water_information] - features_data['WaterPocket_Distr']= np.array(water_dists, dtype=object) - - occup=[watinf[2] for watinf in water_information] + feature_names['WaterPocket_Distr'] = [watinf[0] for watinf in water_information] + features_data['WaterPocket_Distr'] = np.array(water_dists, dtype=object) + + occup = [watinf[2] for watinf in water_information] # Add water pocket occupancies - feature_names['WaterPocket_Occup']= [watinf[0] for watinf in water_information] - features_data['WaterPocket_Occup']= np.array(occup, dtype=object) - - occup_distr=[[convert_to_occ(distr[0], 10000.0)] for distr in water_dists] + feature_names['WaterPocket_Occup'] = [watinf[0] for watinf in water_information] + features_data['WaterPocket_Occup'] = np.array(occup, dtype=object) + + occup_distr = [[convert_to_occ(distr[0], 10000.0)] for distr in water_dists] # Add water pocket occupancy timeseries - feature_names['WaterPocket_OccupDistr']= [watinf[0] for watinf in water_information] - features_data['WaterPocket_OccupDistr']= np.array(occup_distr, dtype=object) - - loc=[watinf[1] for watinf in water_information] + feature_names['WaterPocket_OccupDistr'] = [watinf[0] for watinf in water_information] + features_data['WaterPocket_OccupDistr'] = np.array(occup_distr, dtype=object) + + loc = [watinf[1] for watinf in water_information] # Add water pocket locations - feature_names['WaterPocket_xyz']= [watinf[0] for watinf in water_information] - features_data['WaterPocket_xyz']= np.array(loc, dtype=object) - + feature_names['WaterPocket_xyz'] = [watinf[0] for watinf in water_information] + features_data['WaterPocket_xyz'] = np.array(loc, dtype=object) + # Return the dictionaries. return feature_names, features_data - - diff --git a/pensa/preprocessing/coordinates.py b/pensa/preprocessing/coordinates.py index 29ffa0bc..021e25cd 100644 --- a/pensa/preprocessing/coordinates.py +++ b/pensa/preprocessing/coordinates.py @@ -1,8 +1,5 @@ import MDAnalysis as mda -import pyemma import numpy as np -import os -import requests from MDAnalysis.analysis import align @@ -10,14 +7,14 @@ def extract_coordinates(top, pdb, trj_list, out_name, sel_string, start_frame=0, - rename_segments=None, residues_offset=0 ): + rename_segments=None, residues_offset=0): """ Extracts selected coordinates from a trajectory file. - + Parameters ---------- top : str - File name for topology. + File name for topology. Can read all MDAnalysis-compatible topology formats. pdb : str File name for the reference PDB file. @@ -30,22 +27,22 @@ def extract_coordinates(top, pdb, trj_list, out_name, sel_string, start_frame=0, Selection string in MDAnalysis format. Defines which atoms to extract. start_frame : int, optional First frame to read from the trajectory. - + """ # Read the topology+PDB files and extract selected parts. - u = mda.Universe(top,pdb) + u = mda.Universe(top, pdb) u.residues.resids -= residues_offset selection = u.select_atoms(sel_string) num_at = selection.n_atoms if rename_segments is not None: - for s in selection.segments: + for s in selection.segments: s.segid = rename_segments selection.write(out_name+'.pdb') selection.write(out_name+'.gro') # Read the trajectories and extract selected parts. with mda.Writer(out_name+'.xtc', selection.n_atoms) as W: for trj in trj_list: - u = mda.Universe(top,trj) + u = mda.Universe(top, trj) u.residues.resids -= residues_offset selection = u.select_atoms(sel_string) for ts in u.trajectory[start_frame:]: @@ -56,11 +53,11 @@ def extract_coordinates(top, pdb, trj_list, out_name, sel_string, start_frame=0, def extract_coordinates_combined(top, trj, sel_string, out_name, start_frame=0, verbose=False): """ Extracts selected coordinates from several trajectory files. - + Parameters ---------- - top : list of str - File names for the topologies. + top : list of str + File names for the topologies. Can read all MDAnalysis-compatible topology formats. trj : list of str File names for the input trajectories. @@ -71,17 +68,18 @@ def extract_coordinates_combined(top, trj, sel_string, out_name, start_frame=0, Core of the file names for the output files. start_frame : int, optional First frame to read from the trajectory. - - """ + + """ # Determine the number of atoms from the first trajectory u = mda.Universe(top[0], trj[0]) selection = u.select_atoms(sel_string[0]) - num_at = selection.n_atoms + num_at = selection.n_atoms # Go through trajectories and write selections with mda.Writer(out_name+'.xtc', num_at) as W: for r, t, s in zip(top, trj, sel_string): print(r, t) - if verbose: print(s) + if verbose: + print(s) u = mda.Universe(r, t) selection = u.select_atoms(s) for ts in u.trajectory[start_frame:]: @@ -93,18 +91,18 @@ def merge_coordinates(top_files, trj_files, out_name, segid=None): """ Merge several trajectories of the same system or system part. All trajectories must be (at least) as long as the first one. - + Parameters ---------- top_files : str[] List of input topology files. - trj_files : str[]: + trj_files : str[]: List of input trajectory files. out_name : str Name of the output files (without ending). segid : str, optional Value to overwrite the segment ID. Defaults to None. - + Returns ------- univ : obj @@ -114,13 +112,13 @@ def merge_coordinates(top_files, trj_files, out_name, segid=None): num_parts = len(top_files) assert num_parts == len(trj_files) # Create an array of universes - u = [ mda.Universe(top_files[i],trj_files[i]) for i in range(num_parts) ] + u = [mda.Universe(top_files[i], trj_files[i]) for i in range(num_parts)] num_frames = len(u[0].trajectory) - new_num_at = sum([len(ui.atoms) for ui in u]) + new_num_at = sum([len(ui.atoms) for ui in u]) # Create the merged starting structure univ = mda.core.universe.Merge(*[ui.atoms for ui in u]) - # Give all segments the same name - if segid is not None: + # Give all segments the same name + if segid is not None: univ.segments.segids = segid # Write the merged starting structure univ.atoms.write(out_name+'.gro') @@ -129,7 +127,7 @@ def merge_coordinates(top_files, trj_files, out_name, segid=None): with mda.Writer(out_name+'.xtc', new_num_at) as W: for f in range(num_frames): # Set all universes to the current timesteps - ts = [ ui.trajectory[f] for ui in u ] + ts = [ui.trajectory[f] for ui in u] # Make sure the trajectories add up to the correct number of atoms assert sum([tsi.n_atoms for tsi in ts]) == new_num_at # Create a universe with coordinates from this timestep @@ -158,35 +156,36 @@ def align_coordinates(top, pdb, trj_list, out_name, sel_string='all', start_fram sel_string : str Selection string in MDAnalysis format. Defines on which atoms to align. start_frame : int, optional - First frame to read from the trajectory. + First frame to read from the trajectory. """ # Read the topology+PDB files and align selected parts. u = mda.Universe(top, pdb) for trj in trj_list: mobile = mda.Universe(top, trj) - #mobile.trajectory = mobile.trajectory[start_frame:] - alignment = align.AlignTraj(mobile, u, select=sel_string, filename=f'{out_name}.xtc') + # mobile.trajectory = mobile.trajectory[start_frame:] + alignment = align.AlignTraj( + mobile, u, select=sel_string, filename=f'{out_name}.xtc') alignment.run() def sort_coordinates(values, top_name, trj_name, out_name, start_frame=0, verbose=False): """ Sort coordinate frames along corresponding values. - + Parameters ---------- values: float array Values along which to sort the trajectory. top_name: str - Topology for the trajectory. + Topology for the trajectory. trj_name: str - Trajetory from which the frames are picked. + Trajetory from which the frames are picked. Usually the same as the values are from. out_name: str Name of the output trajectory (usual format is .xtc). start_frame: int Offset of the data with respect to the trajectories. - + Returns ------- data_sort: float array @@ -195,20 +194,21 @@ def sort_coordinates(values, top_name, trj_name, out_name, start_frame=0, verbos Sorted indices of the values. oidx_sort: float array Sorted indices of the trajectory. - + """ # Remember the index in the simulation (taking into account offset) oidx = np.arange(len(values)) + start_frame # Define the MDAnalysis trajectory from where the frames come - if verbose: print('Loading:', top_name, trj_name) + if verbose: + print('Loading:', top_name, trj_name) u = mda.Universe(top_name, trj_name) - if verbose: + if verbose: print('Trajectory length:', len(u.trajectory)) print('Number of values: ', len(values)) print('Trajectory offset:', start_frame) a = u.select_atoms('all') # Sort everything along the projection on the values - sort_idx = np.argsort(values) + sort_idx = np.argsort(values) data_sort = values[sort_idx] oidx_sort = oidx[sort_idx] # Write out sorted trajectory @@ -222,22 +222,22 @@ def sort_coordinates(values, top_name, trj_name, out_name, start_frame=0, verbos def merge_and_sort_coordinates(values, top_names, trj_names, out_name, start_frame=0, verbose=False): """ Write multiple trajectories of coordinate frames into one trajectory, sorted along corresponding values. - + Parameters ---------- values: list of float arrays Values along which to sort the trajectory. top_names: list of str - topology for the trajectory. + topology for the trajectory. trj_names: list of str - Trajetory from which the frames are picked. + Trajetory from which the frames are picked. Usually the same as the values are from. out_name: str Name of the output trajectory (usual format is .xtc). start_frame: int or list of int Offsets of the data with respect to the trajectories. Defaults to zero. - + Returns ------- data_sort: float array @@ -246,56 +246,59 @@ def merge_and_sort_coordinates(values, top_names, trj_names, out_name, start_fra Sorted indices of the values. oidx_sort: float array Sorted indices of the trajectory. - + """ - assert type(values) == list and type(top_names) == list and type(trj_names) == list + assert type(values) == list and type( + top_names) == list and type(trj_names) == list # Get some stats num_traj = len(values) num_frames = [len(val) for val in values] # Number of values must be consistent with topologies and trajectories - assert num_traj == len(top_names) + assert num_traj == len(top_names) assert num_traj == len(trj_names) # Set offset if not provided assert type(start_frame) == int or len(start_frame) == num_traj if type(start_frame) == int: - start_frame *= np.ones(num_traj) - start_frame = start_frame.tolist() - # Make sure the start indices are integers (MDA does not accept floats for indexing a trajectory) + start_frame *= np.ones(num_traj) + start_frame = start_frame.tolist() + # Make sure the start indices are integers (MDA does not accept floats for indexing a trajectory) start_frame = [int(sf) for sf in start_frame] - + # Combine the input data data = np.concatenate(values) # Remember which simulation the data came frome - cond = np.concatenate([i*np.ones(num_frames[i], dtype=int) for i in range(num_traj)]) + cond = np.concatenate([i*np.ones(num_frames[i], dtype=int) + for i in range(num_traj)]) # Remember the index in the respective simulation (taking into account cutoff) - oidx = np.concatenate([np.arange(num_frames[i], dtype=int) + start_frame[i] for i in range(num_traj)]) - assert type(oidx[0]==int) - + oidx = np.concatenate( + [np.arange(num_frames[i], dtype=int) + start_frame[i] for i in range(num_traj)]) + assert type(oidx[0] == int) + # Define the MDAnalysis trajectories from where the frames come univs = [] atoms = [] for j in range(num_traj): - u = mda.Universe(top_names[j],trj_names[j]) - if verbose: print('Length of trajectory',len(u.trajectory)) + u = mda.Universe(top_names[j], trj_names[j]) + if verbose: + print('Length of trajectory', len(u.trajectory)) univs.append(u) atoms.append(u.select_atoms('all')) # Make sure the numbers of atoms are the same in each trajectory assert atoms[j].n_atoms == atoms[0].n_atoms # Sort everything along the data - sort_idx = np.argsort(data) + sort_idx = np.argsort(data) data_sort = data[sort_idx] cond_sort = cond[sort_idx] oidx_sort = oidx[sort_idx] - + # Write the trajectory, ordered along the PC with mda.Writer(out_name, atoms[0].n_atoms) as W: for i in range(len(data)): j = cond_sort[i] o = oidx_sort[i] - uj = univs[j] + uj = univs[j] ts = uj.trajectory[o] W.write(atoms[j]) - - return data_sort, sort_idx, oidx_sort - + + return data_sort, sort_idx, oidx_sort diff --git a/pensa/preprocessing/density.py b/pensa/preprocessing/density.py index eb1a771e..092324cc 100644 --- a/pensa/preprocessing/density.py +++ b/pensa/preprocessing/density.py @@ -3,16 +3,16 @@ Methods to obtain a distribution for the water pockets which respresents a combination of the water occupancy (binary variable) and the water polarisation (continuous variable). -For a water molecule to exist within a water pocket, just the oxygen must occupy the pocket. +For a water molecule to exist within a water pocket, just the oxygen must occupy the pocket. If there is ever an instance where two water molecules occupy the same pocket at the same time, then the water polarisation of the molecule ID that occupies the pocket most often is used. The methods here are based on the following paper: - | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: - | Ion-water coupling controls class A GPCR signal transduction pathways. + | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: + | Ion-water coupling controls class A GPCR signal transduction pathways. | https://doi.org/10.1101/2020.08.28.271510 - + """ import numpy as np @@ -26,13 +26,11 @@ from MDAnalysis.analysis import align import biotite.structure as struc import biotite.structure.io as strucio -# from pensa import * -# from pensa.features.processing import * from tqdm import tqdm # -- Processing trajectories for density analysis -def _match_sim_lengths(sim1,sim2): +def _match_sim_lengths(sim1, sim2): """ Make two lists the same length by truncating the longer list to match. @@ -56,12 +54,12 @@ def _match_sim_lengths(sim1,sim2): if len(sim1)>len(sim2): sim1=sim1[0:len(sim2)] if len(sim1) len(coords): - top_atoms = len(coords) + top_atoms = len(coords) print('\n') - print('Featurizing ',top_atoms,' Waters') + print('Featurizing ', top_atoms, ' Waters') for at_no in tqdm(range(top_atoms)): print('\n') - print('Atom no: ',at_no+1) + print('Atom no: ', at_no+1) print('\n') ## Find all water atoms within 3.5 Angstroms of density maxima - # Shifting the coordinates of the maxima by the grid origin to match + # Shifting the coordinates of the maxima by the grid origin to match # the simulation box coordinates shifted_coords=coords[at_no]+g.origin point_str = str(shifted_coords)[1:-1] @@ -388,10 +386,10 @@ def dens_grid_pdb(structure_input, xtc_input, atomgroup, top_atoms=35, atom_ID = "O" + str(at_no+1) atom_location = shifted_coords - atom_information.append([atom_ID,list(atom_location),densval]) - - ## Write data out and visualize water sites in pdb - if write is True: + atom_information.append([atom_ID, list(atom_location), densval]) + + ## Write data out and visualize water sites in pdb + if write is True: write_atom_to_pdb(pdb_outname, atom_location, atom_ID, atomgroup) u_pdb = mda.Universe(pdb_outname) u_pdb.add_TopologyAttr('tempfactors') @@ -401,7 +399,7 @@ def dens_grid_pdb(structure_input, xtc_input, atomgroup, top_atoms=35, atom_resid = len(u_pdb.residues) - at_no-1 + res u_pdb.residues[atom_resid].atoms.tempfactors = atom_information[res][-1] u_pdb.atoms.write(pdb_outname) - + # Return the dictionaries. return print('Pdb file completed.') @@ -416,16 +414,16 @@ def write_atom_to_pdb(pdb_outname, atom_location, atom_ID, atomgroup): pdb_outname : str Filename of reference structure. atom_location : array - (x,y,z) coordinates of the atom location with respect to the reference structure. + (x, y, z) coordinates of the atom location with respect to the reference structure. atom_ID : str A unique ID for the atom. atomgroup : str MDAnalysis atomgroup to describe the atom. """ - - ##PDB_VISUALISATION - ##rescursively add waters to the pdb file one by one as they are processed + + ##PDB_VISUALISATION + ##rescursively add waters to the pdb file one by one as they are processed # # Read the file into Biotite's structure object (atom array) atom_array = strucio.load_structure(pdb_outname) res_id = atom_array.res_id[-1] + 1 @@ -478,9 +476,9 @@ def convert_to_occ(distr, unocc_no, water=True): Distribution representing pocket occupancy. """ - + occ = np.ones(len(distr)) - + if water is True: for item in range(len(occ)): if distr[item] == unocc_no: @@ -489,6 +487,6 @@ def convert_to_occ(distr, unocc_no, water=True): for item in range(len(occ)): if distr[item][0] == unocc_no: occ[item] = 0 - + return list(occ) diff --git a/pensa/preprocessing/download.py b/pensa/preprocessing/download.py index f1a25bb1..e2b8f526 100644 --- a/pensa/preprocessing/download.py +++ b/pensa/preprocessing/download.py @@ -1,6 +1,3 @@ -import MDAnalysis as mda -import pyemma -import numpy as np import os import requests @@ -11,22 +8,22 @@ def download_from_gpcrmd(filename, folder): """ Downloads a file from GPCRmd. - + Parameters ---------- filename : str - Name of the file to download. + Name of the file to download. Must be a file that is in GPCRmd. folder : str Target directory. The directory is created if it does not exist. - """ - print('Retrieving file',filename,'from GPCRmd.') + """ + print('Retrieving file', filename, 'from GPCRmd.') url = 'https://submission.gpcrmd.org/dynadb/files/Dynamics/' url += filename req = requests.get(url, allow_redirects=True) - out = os.path.join(folder,filename) + out = os.path.join(folder, filename) os.makedirs(folder, exist_ok=True) open(out, 'wb').write(req.content) return @@ -36,29 +33,29 @@ def get_transmem_from_uniprot(uniprot_id): """ Retains transmembrane regions from Uniprot (first and last residue each). This function requires internet access. - + Parameters ---------- uniprot_id : str The UNIPROT ID of the protein. - + Returns ------- - tm : list + tm : list List of all transmembrane regions, represented as tuples with first and last residue ID. - + """ - url = 'https://www.uniprot.org/uniprot/'+uniprot_id+'.txt' + url = 'https://www.uniprot.org/uniprot/' + uniprot_id + '.txt' r = requests.get(url, allow_redirects=True) c = r.content tm = [] for line in c.splitlines(): if line.startswith(b'FT TRANSMEM'): - l = str(line) - l = l.replace('b\'FT TRANSMEM ','') - l = l.replace('\'','') - s = l.split('.') - tm.append((int(s[0]),int(s[-1]))) - for tmi in tm: print(*tmi) + new_line = str(line) + new_line = new_line.replace('b\'FT TRANSMEM ', '') + new_line = new_line.replace('\'', '') + s = new_line.split('.') + tm.append((int(s[0]), int(s[-1]))) + for tmi in tm: + print(*tmi) return tm - diff --git a/pensa/preprocessing/selection.py b/pensa/preprocessing/selection.py index cf50683f..c99c309c 100644 --- a/pensa/preprocessing/selection.py +++ b/pensa/preprocessing/selection.py @@ -1,29 +1,24 @@ -import MDAnalysis as mda -import pyemma import numpy as np -import os -import requests - def range_to_string(a, b): """ Provides a string with all integers in between two numbers. - + Parameters ---------- a : int First number. b : int Last number. - + Returns ------- string : str String containing all int numbers from a to b. - + """ - r = np.arange(a, b+1) + r = np.arange(a, b + 1) string = '' for ri in r: string += str(ri) @@ -34,7 +29,7 @@ def range_to_string(a, b): def load_selection(sel_file, sel_base=''): """ Loads a selection from a selection file. - + Parameters ---------- sel_file : str @@ -42,18 +37,16 @@ def load_selection(sel_file, sel_base=''): Must contain two numbers on each line (first and last residue of this part). sel_base : str The basis string for the selection. Defaults to an empty string. - + Returns ------- sel_string : str A selection string that provides the residue numbers for MDAnalysis. - + """ sel_string = sel_base + 'resid ' - with open(sel_file,'r') as sf: + with open(sel_file, 'r') as sf: for line in sf.readlines(): r = np.array(line.strip().split(' '), dtype=int) sel_string += range_to_string(*r) return sel_string - - diff --git a/pensa/statesinfo/__init__.py b/pensa/statesinfo/__init__.py index 499cc6f4..c06d1997 100644 --- a/pensa/statesinfo/__init__.py +++ b/pensa/statesinfo/__init__.py @@ -4,9 +4,9 @@ The methods here are based on the following paper: - | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: - | Ion-water coupling controls class A GPCR signal transduction pathways. + | Neil J. Thomson, Owen N. Vickery, Callum M. Ives, Ulrich Zachariae: + | Ion-water coupling controls class A GPCR signal transduction pathways. | https://doi.org/10.1101/2020.08.28.271510 - + """ -from .discrete_states import * +from .discrete_states import * diff --git a/pensa/statesinfo/discrete_states.py b/pensa/statesinfo/discrete_states.py index 7ea0d564..96f3311f 100644 --- a/pensa/statesinfo/discrete_states.py +++ b/pensa/statesinfo/discrete_states.py @@ -1,5 +1,5 @@ import numpy as np -from queue import PriorityQueue +from queue import PriorityQueue import math import matplotlib.pyplot as plt from scipy.optimize import curve_fit @@ -13,7 +13,7 @@ # -- Functions to cluster feature distributions into discrete states -- -def _smooth(x,window_len,window=None): +def _smooth(x, window_len, window=None): """ Smooth data so that true extrema can be found without any noise @@ -48,12 +48,12 @@ def _smooth(x,window_len,window=None): return x if not window_type in ['flat', 'hanning', 'hamming', 'bartlett', 'blackman']: raise ValueError - s=np.r_[x[window_len-1:0:-1],x,x[-2:-window_len-1:-1]] + s=np.r_[x[window_len-1:0:-1], x, x[-2:-window_len-1:-1]] if window_type == 'flat': #moving average - w=np.ones(window_len,'d') + w=np.ones(window_len, 'd') else: w=eval('np.'+window_type+'(window_len)') - y=np.convolve(w/w.sum(),s,mode='valid') + y=np.convolve(w/w.sum(), s, mode='valid') return y def _find_nearest(distr, value): @@ -77,9 +77,9 @@ def _find_nearest(distr, value): idx = (np.abs(array - value)).argmin() return array[idx] -def _printKclosest(arr,n,x,k): +def _printKclosest(arr, n, x, k): """ - Print K closest values to a specified value. + Print K closest values to a specified value. Parameters ---------- @@ -99,28 +99,28 @@ def _printKclosest(arr,n,x,k): """ a=[] - # Make a max heap of difference with - # first k elements. - pq = PriorityQueue() - for neighb in range(k): - pq.put((-abs(arr[neighb]-x),neighb)) - # Now process remaining elements - for neighb in range(k,n): - diff = abs(arr[neighb]-x) - p,pi = pq.get() - curr = -p - # If difference with current - # element is more than root, - # then put it back. - if diff>curr: - pq.put((-curr,pi)) + # Make a max heap of difference with + # first k elements. + pq = PriorityQueue() + for neighb in range(k): + pq.put((-abs(arr[neighb]-x), neighb)) + # Now process remaining elements + for neighb in range(k, n): + diff = abs(arr[neighb]-x) + p, pi = pq.get() + curr = -p + # If difference with current + # element is more than root, + # then put it back. + if diff>curr: + pq.put((-curr, pi)) continue - else: - # Else remove root and insert - pq.put((-diff,neighb)) - # Print contents of heap. - while(not pq.empty()): - p,q = pq.get() + else: + # Else remove root and insert + pq.put((-diff, neighb)) + # Print contents of heap. + while(not pq.empty()): + p, q = pq.get() a.append(str("{} ".format(arr[q]))) return a @@ -150,41 +150,41 @@ def _gauss(x, x0, sigma, a): gaussian = abs(a*np.exp(-(x-x0)**2/(2*sigma**2))) return gaussian -def _bimodal(x,mu1,sigma1,A1,mu2,sigma2,A2): +def _bimodal(x, mu1, sigma1, A1, mu2, sigma2, A2): """ Two gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2) -def _trimodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3): +def _trimodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3): """ Three gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3) -def _quadmodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4): +def _quadmodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4): """ Four gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4) -def _quinmodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5): +def _quinmodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5): """ Five gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5) -def _sexmodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5,mu6,sigma6,A6): +def _sexmodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5, mu6, sigma6, A6): """ Six gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5)+_gauss(x,mu6,sigma6,A6) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5)+_gauss(x, mu6, sigma6, A6) -def _septmodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5,mu6,sigma6,A6,mu7,sigma7,A7): +def _septmodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5, mu6, sigma6, A6, mu7, sigma7, A7): """ Seven gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5)+_gauss(x,mu6,sigma6,A6)+_gauss(x,mu7,sigma7,A7) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5)+_gauss(x, mu6, sigma6, A6)+_gauss(x, mu7, sigma7, A7) -def _octomodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5,mu6,sigma6,A6,mu7,sigma7,A7,mu8,sigma8,A8): +def _octomodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5, mu6, sigma6, A6, mu7, sigma7, A7, mu8, sigma8, A8): """ Eight gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5)+_gauss(x,mu6,sigma6,A6)+_gauss(x,mu7,sigma7,A7)+_gauss(x,mu8,sigma8,A8) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5)+_gauss(x, mu6, sigma6, A6)+_gauss(x, mu7, sigma7, A7)+_gauss(x, mu8, sigma8, A8) -def _nonamodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5,mu6,sigma6,A6,mu7,sigma7,A7,mu8,sigma8,A8,mu9,sigma9,A9): +def _nonamodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5, mu6, sigma6, A6, mu7, sigma7, A7, mu8, sigma8, A8, mu9, sigma9, A9): """ Nine gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5)+_gauss(x,mu6,sigma6,A6)+_gauss(x,mu7,sigma7,A7)+_gauss(x,mu8,sigma8,A8)+_gauss(x,mu9,sigma9,A9) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5)+_gauss(x, mu6, sigma6, A6)+_gauss(x, mu7, sigma7, A7)+_gauss(x, mu8, sigma8, A8)+_gauss(x, mu9, sigma9, A9) -def _decamodal(x,mu1,sigma1,A1,mu2,sigma2,A2,mu3,sigma3,A3,mu4,sigma4,A4,mu5,sigma5,A5,mu6,sigma6,A6,mu7,sigma7,A7,mu8,sigma8,A8,mu9,sigma9,A9,mu10,sigma10,A10): +def _decamodal(x, mu1, sigma1, A1, mu2, sigma2, A2, mu3, sigma3, A3, mu4, sigma4, A4, mu5, sigma5, A5, mu6, sigma6, A6, mu7, sigma7, A7, mu8, sigma8, A8, mu9, sigma9, A9, mu10, sigma10, A10): """ Ten gaussians """ - return _gauss(x,mu1,sigma1,A1)+_gauss(x,mu2,sigma2,A2)+_gauss(x,mu3,sigma3,A3)+_gauss(x,mu4,sigma4,A4)+_gauss(x,mu5,sigma5,A5)+_gauss(x,mu6,sigma6,A6)+_gauss(x,mu7,sigma7,A7)+_gauss(x,mu8,sigma8,A8)+_gauss(x,mu9,sigma9,A9)+_gauss(x,mu10,sigma10,A10) + return _gauss(x, mu1, sigma1, A1)+_gauss(x, mu2, sigma2, A2)+_gauss(x, mu3, sigma3, A3)+_gauss(x, mu4, sigma4, A4)+_gauss(x, mu5, sigma5, A5)+_gauss(x, mu6, sigma6, A6)+_gauss(x, mu7, sigma7, A7)+_gauss(x, mu8, sigma8, A8)+_gauss(x, mu9, sigma9, A9)+_gauss(x, mu10, sigma10, A10) def _integral(x, mu, sigma, A): """ @@ -213,7 +213,7 @@ def _integral(x, mu, sigma, A): -def _gauss_fit(distribution, traj1_len, gauss_bin, gauss_smooth): +def _gauss_fit(distribution, traj1_len, gauss_bin, gauss_smooth): """ Obtaining the gaussians to fit the distribution into a Gaussian mix. Bin number is chosen based on 3 degree resolution (120 bins for 360 degrees) @@ -235,20 +235,20 @@ def _gauss_fit(distribution, traj1_len, gauss_bin, gauss_smooth): x-axis values for the Gaussian distribution. """ - + distr1 = distribution[:traj1_len] distr2 = distribution[traj1_len:] - + histox = np.histogram(distribution, bins=gauss_bin, density=True)[1] - histo1 = np.histogram(distr1, bins=gauss_bin, range=(min(histox),max(histox)), density=True)[0] - histo2 = np.histogram(distr2, bins=gauss_bin, range=(min(histox),max(histox)), density=True)[0] - - combined_histo = [(height1 + height2)/2 for height1,height2 in zip(histo1,histo2)] + histo1 = np.histogram(distr1, bins=gauss_bin, range=(min(histox), max(histox)), density=True)[0] + histo2 = np.histogram(distr2, bins=gauss_bin, range=(min(histox), max(histox)), density=True)[0] + + combined_histo = [(height1 + height2)/2 for height1, height2 in zip(histo1, histo2)] distributionx = _smooth(histox[0:-1], gauss_smooth) ## Setting histrogram minimum to zero with uniform linear shift (for noisey distributions) distributiony = _smooth(combined_histo-min(combined_histo), gauss_smooth) - + maxima = [distributiony[item] for item in argrelextrema(distributiony, np.greater)][0] ## Obtain Gaussian guess params mean_pop=[] @@ -262,58 +262,58 @@ def _gauss_fit(distribution, traj1_len, gauss_bin, gauss_smooth): closest_xvals = [np.where(distributiony==float(closesty))[0][0] for closesty in closest_yvals] mean_xval = distributionx[np.where(distributiony==extrema)[0][0]] - half_max_xval = _find_nearest(distributionx[closest_xvals],mean_xval) - + half_max_xval = _find_nearest(distributionx[closest_xvals], mean_xval) + FWHM = np.absolute(half_max_xval - mean_xval) - sigma = FWHM /(2*(np.sqrt(2*np.log(2)))) - sig_vals.append(sigma) - + sigma = FWHM /(2*(np.sqrt(2*np.log(2)))) + sig_vals.append(sigma) + ##the mean x of the gaussian is the value of x at the peak of y mean_vals=[distributionx[np.where(distributiony==extrema)[0][0]] for extrema in maxima] for extr_num in range(len(maxima)): mean_pop.append(mean_vals[extr_num]) sigma_pop.append(sig_vals[extr_num]) - + ##x is the space of angles - Gauss_xvals=np.linspace(min(distribution),max(distribution),10000) + Gauss_xvals=np.linspace(min(distribution), max(distribution), 10000) ##choosing the fitting mode - peak_number=[_gauss,_bimodal,_trimodal,_quadmodal,_quinmodal,_sexmodal,_septmodal,_octomodal,_nonamodal,_decamodal] - mode=peak_number[len(sig_vals)-1] + peak_number=[_gauss, _bimodal, _trimodal, _quadmodal, _quinmodal, _sexmodal, _septmodal, _octomodal, _nonamodal, _decamodal] + mode=peak_number[len(sig_vals)-1] expected=[] - + for param_num in range(len(mean_pop)): expected.append(mean_pop[param_num]) expected.append(sigma_pop[param_num]) - expected.append(maxima[param_num]) + expected.append(maxima[param_num]) - params, cov = curve_fit(mode,distributionx,distributiony,expected,maxfev=1000000) + params, cov = curve_fit(mode, distributionx, distributiony, expected, maxfev=1000000) gaussians=[] - gauss_num_space=np.linspace(0,(len(params))-3,int(len(params)/3)) + gauss_num_space=np.linspace(0, (len(params))-3, int(len(params)/3)) for gauss_index in gauss_num_space: intmax = _integral(max(distribution), - params[0+int(gauss_index)], - params[1+int(gauss_index)], + params[0+int(gauss_index)], + params[1+int(gauss_index)], params[2+int(gauss_index)]) - + intmin = _integral(min(distribution), params[0+int(gauss_index)], - params[1+int(gauss_index)], + params[1+int(gauss_index)], params[2+int(gauss_index)]) - + if np.abs(intmax-intmin)>0.02: - gaussians.append(_gauss(Gauss_xvals, + gaussians.append(_gauss(Gauss_xvals, params[0+int(gauss_index)], - params[1+int(gauss_index)], + params[1+int(gauss_index)], params[2+int(gauss_index)])) - + return gaussians, Gauss_xvals def smart_gauss_fit(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_name=None): """ - Obtaining the gaussians to fit the distribution into a Gaussian mix. + Obtaining the gaussians to fit the distribution into a Gaussian mix. Bin number automatically adjusted if the Gaussian fit experiences errors. Parameters @@ -337,20 +337,20 @@ def smart_gauss_fit(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_n x-axis values for the Gaussian distribution. """ - + smooth_origin = gauss_smooth bin_origin = gauss_bins if gauss_smooth is None: gauss_smooth = int(gauss_bins*0.10) - + trial = 0 attempt_no = 0 - + ##making a list of +/- values for bin trials to ensure minimal change - bin_adjust_up = np.array(range(1,10000)) + bin_adjust_up = np.array(range(1, 10000)) bin_adjust_down = bin_adjust_up.copy()*-1 bin_adjust = np.insert(bin_adjust_up, np.arange(len(bin_adjust_down)), bin_adjust_down) - + ##if clustering does not work for a given bin number then adjust the bin number while trial < 1: try: @@ -360,7 +360,7 @@ def smart_gauss_fit(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_n attempt_no += 1 trial = 0 gauss_bins = bin_origin + bin_adjust[attempt_no] - + ##only warn about clustering changes if specific parameters were input if bin_origin != 180 or smooth_origin is not None: if attempt_no > 0.1*bin_origin: @@ -368,10 +368,10 @@ def smart_gauss_fit(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_n print('Warning: Altered gauss_bins by >10% for clustering.\nYou might want to check cluster plot.') else: print('Warning: Altered gauss_bins by >10% for clustering of '+write_name+'.\nYou might want to check cluster plot.') - + return gaussians, Gauss_xvals -def get_intersects(gaussians, distribution, Gauss_xvals, write_plots=None,write_name=None): +def get_intersects(gaussians, distribution, Gauss_xvals, write_plots=None, write_name=None): """ Obtain the intersects of a mixture of Gaussians which have been obtained from decomposing a distribution into Gaussians. Additional state limits are @@ -402,12 +402,12 @@ def get_intersects(gaussians, distribution, Gauss_xvals, write_plots=None,write_ mean_gauss_xval=[] for gauss_num in range(len(gaussians)): mean_gauss_xval.append(Gauss_xvals[list(gaussians[gauss_num]).index(max(gaussians[gauss_num]))]) - - ##sort gaussians in order of their mean xval - reorder_gaussians=[gaussians[mean_gauss_xval.index(mean)] for mean in sorted(mean_gauss_xval)] + + ##sort gaussians in order of their mean xval + reorder_gaussians=[gaussians[mean_gauss_xval.index(mean)] for mean in sorted(mean_gauss_xval)] # reorder_gaussians=[gaussians[gauss_num] for gauss_num in reorder_indices] - - for gauss_index in range(len(reorder_gaussians)-1): + + for gauss_index in range(len(reorder_gaussians)-1): ##Find indices between neighbouring gaussians idx = np.argwhere(np.diff(np.sign(reorder_gaussians[gauss_index] - reorder_gaussians[gauss_index+1]))).flatten() if len(idx)==1: @@ -415,50 +415,50 @@ def get_intersects(gaussians, distribution, Gauss_xvals, write_plots=None,write_ elif len(idx)!=0: ## Select the intersect with the maximum probability intersect_ymax=max([reorder_gaussians[gauss_index][intersect] for intersect in idx]) - intersect_ymax_index=[item for item in idx if reorder_gaussians[gauss_index][item]==intersect_ymax] + intersect_ymax_index=[item for item in idx if reorder_gaussians[gauss_index][item]==intersect_ymax] all_intersects.append(float(Gauss_xvals[intersect_ymax_index])) ## For gaussian neighbours that don't intersect, set state limit as center between maxima - elif len(idx)==0: + elif len(idx)==0: gauss_max1=list(reorder_gaussians[gauss_index]).index(max(reorder_gaussians[gauss_index])) gauss_max2=list(reorder_gaussians[gauss_index+1]).index(max(reorder_gaussians[gauss_index+1])) intersect = 0.5* np.abs(Gauss_xvals[gauss_max2] + Gauss_xvals[gauss_max1]) all_intersects.append(float(intersect)) - - all_intersects.append(max(distribution)) - + + all_intersects.append(max(distribution)) + if write_plots is True: if not os.path.exists('ssi_plots/'): os.makedirs('ssi_plots/') - plt.figure() + plt.figure() plt.ion() - plt.hist(distribution,bins=360, density=True, alpha=0.5) + plt.hist(distribution, bins=360, density=True, alpha=0.5) for gauss_index in range(len(reorder_gaussians)): - plt.plot(Gauss_xvals, reorder_gaussians[gauss_index], lw=2) + plt.plot(Gauss_xvals, reorder_gaussians[gauss_index], lw=2) for intersect_index in range(len(all_intersects)): - plt.axvline(all_intersects[intersect_index],color='k',lw=1,ls='--') + plt.axvline(all_intersects[intersect_index], color='k', lw=1, ls='--') plt.xlabel('Radians') plt.ylabel('Count') - plt.title(write_name) + plt.title(write_name) plt.ioff() plt.savefig('ssi_plots/'+write_name+".png") plt.close() - + return all_intersects - -def determine_state_limits(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_plots=None, write_name=None): + +def determine_state_limits(distr, traj1_len, gauss_bins=180, gauss_smooth=None, write_plots=None, write_name=None): """ Cluster a distribution into discrete states with well-defined limits. - The function handles both residue angle distributions and water - distributions. For waters, the assignment of an additional non-angular + The function handles both residue angle distributions and water + distributions. For waters, the assignment of an additional non-angular state is performed if changes in pocket occupancy occur. The clustering - requires that the distribution can be decomposed to a mixture of Gaussians. + requires that the distribution can be decomposed to a mixture of Gaussians. Parameters ---------- distr : list Distribution for specific feature. gauss_bins : int, optional - Number of histogram bins to assign for the clustering algorithm. + Number of histogram bins to assign for the clustering algorithm. The default is 180. gauss_smooth : int, optional Number of bins to perform smoothing over. The default is ~10% of gauss_bins. @@ -477,17 +477,17 @@ def determine_state_limits(distr, traj1_len, gauss_bins=180, gauss_smooth=None, distribution=[item for item in new_dist if item != 10000.0] ##obtaining the gaussian fit gaussians, Gauss_xvals = smart_gauss_fit(distribution, traj1_len, gauss_bins, gauss_smooth, write_name) - ##discretising each state by gaussian intersects - intersection_of_states = get_intersects(gaussians, distribution, Gauss_xvals, write_plots, write_name) + ##discretising each state by gaussian intersects + intersection_of_states = get_intersects(gaussians, distribution, Gauss_xvals, write_plots, write_name) if distr.count(10000.0)>=1: - intersection_of_states.append(20000.0) - - order_intersect=np.sort(intersection_of_states) + intersection_of_states.append(20000.0) + + order_intersect=np.sort(intersection_of_states) return list(order_intersect) # -- Functions to operate on discrete states -- -def _check(value,x,y): +def _check(value, x, y): """ Check if a value is between x and y @@ -539,11 +539,11 @@ def _create_states(data): -def calculate_entropy(state_limits,distribution_list): +def calculate_entropy(state_limits, distribution_list): """ - Calculate the Shannon entropy of a distribution as the summation of all - -p*log(p) where p refers to the probability of a conformational state. - + Calculate the Shannon entropy of a distribution as the summation of all + -p*log(p) where p refers to the probability of a conformational state. + Parameters ---------- state_limits : list of lists @@ -556,45 +556,45 @@ def calculate_entropy(state_limits,distribution_list): Returns ------- entropy : float - The Shannon entropy value + The Shannon entropy value """ state_lims = state_limits.copy() dist_list = distribution_list.copy() ## Ignore singular states and corresponding distributions - state_no = 0 + state_no = 0 while state_no < len(state_lims): - + if len(state_lims[state_no])==2: del dist_list[state_no] del state_lims[state_no] - + else: state_no +=1 - + entropy=0.0 if len(state_lims)!=0: ## subtract 1 since number of states = number of partitions - 1 - mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) + mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) ##iterating over every multidimensional index in the array it = np.nditer(mut_prob, flags=['multi_index']) - + while not it.finished: arrayindices=list(it.multi_index) limit_occupancy_checks=np.zeros((len(arrayindices), len(dist_list[0]))) - + for dist_num in range(len(arrayindices)): limits=[state_lims[dist_num][arrayindices[dist_num]], state_lims[dist_num][arrayindices[dist_num]+1]] distribution=dist_list[dist_num] - + for frame_num in range(len(distribution)): - limit_occupancy_checks[dist_num][frame_num]= _check(distribution[frame_num],limits[0],limits[1]) - mut_prob[it.multi_index]= sum(np.prod(limit_occupancy_checks,axis=0)) / len(limit_occupancy_checks[0]) - ##calculating the entropy as the summation of all -p*log(p) - + limit_occupancy_checks[dist_num][frame_num]= _check(distribution[frame_num], limits[0], limits[1]) + mut_prob[it.multi_index]= sum(np.prod(limit_occupancy_checks, axis=0)) / len(limit_occupancy_checks[0]) + ##calculating the entropy as the summation of all -p*log(p) + if mut_prob[it.multi_index] != 0: - entropy+=-1*mut_prob[it.multi_index]*math.log(mut_prob[it.multi_index],2) + entropy+=-1*mut_prob[it.multi_index]*math.log(mut_prob[it.multi_index], 2) it.iternext() return entropy @@ -616,39 +616,39 @@ def _lim_occ_par(idx, params): Entropy of each state for a subset of the states. """ - - + + state_lims, dist_list = params[0], params[1] - + # Initialize entropy value entropy=0 - - # Initialize array for multidimensional discrete state phase space - mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) + + # Initialize array for multidimensional discrete state phase space + mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) # Extract sizes of each dimension in the mut_prob dimension_lists = [list(range(mut_prob.shape[i])) for i in range(len(dist_list))] - + # Obtain indices to iterate over multivariate array - iterprod = itertools.product(*dimension_lists) + iterprod = itertools.product(*dimension_lists) multiidx_loopno = list( iterprod ) # Iterate over subset of multivariate array for entropy calculation for loopno in multiidx_loopno[idx[0]:idx[1]]: arrayindices=list(loopno) limit_occupancy_checks=np.zeros((len(arrayindices), len(dist_list[0]))) - + for dist_num in range(len(arrayindices)): limits=[state_lims[dist_num][arrayindices[dist_num]], state_lims[dist_num][arrayindices[dist_num]+1]] distribution=dist_list[dist_num] - + for frame_num in range(len(distribution)): - limit_occupancy_checks[dist_num][frame_num]= _check(distribution[frame_num],limits[0],limits[1]) - - mut_prob[loopno]= sum(np.prod(limit_occupancy_checks,axis=0)) / len(limit_occupancy_checks[0]) - ##calculating the entropy as the summation of all -p*log(p) - + limit_occupancy_checks[dist_num][frame_num]= _check(distribution[frame_num], limits[0], limits[1]) + + mut_prob[loopno]= sum(np.prod(limit_occupancy_checks, axis=0)) / len(limit_occupancy_checks[0]) + ##calculating the entropy as the summation of all -p*log(p) + if mut_prob[loopno] != 0: - entropy+=-1*mut_prob[loopno]*math.log(mut_prob[loopno],2) + entropy+=-1*mut_prob[loopno]*math.log(mut_prob[loopno], 2) return entropy def _divisorGenerator(n): @@ -675,11 +675,11 @@ def _divisorGenerator(n): for divisor in reversed(large_divisors): yield divisor -def calculate_entropy_multthread(state_limits,distribution_list,max_thread_no): +def calculate_entropy_multthread(state_limits, distribution_list, max_thread_no): """ - Calculate the Shannon entropy of a distribution as the summation of all - -p*log(p) where p refers to the probability of a conformational state. - + Calculate the Shannon entropy of a distribution as the summation of all + -p*log(p) where p refers to the probability of a conformational state. + Parameters ---------- state_limits : list of lists @@ -694,51 +694,51 @@ def calculate_entropy_multthread(state_limits,distribution_list,max_thread_no): Returns ------- entropy : float - The Shannon entropy value + The Shannon entropy value """ state_lims = state_limits.copy() dist_list = distribution_list.copy() - + ## Ignore singular states and corresponding distributions - state_no = 0 + state_no = 0 while state_no < len(state_lims): - + if len(state_lims[state_no])==2: del dist_list[state_no] del state_lims[state_no] - + else: state_no +=1 - - entropy=0 + + entropy=0 if len(state_lims)!=0: # Initialize array for multidimensional discrete state phase space - mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) + mut_prob=np.zeros(([len(state_lims[i])-1 for i in range(len(state_lims))])) # Extract sizes of each dimension in the mut_prob dimension_lists = [list(range(mut_prob.shape[i])) for i in range(len(dist_list))] # Obtain indices to iterate over multivariate array - iterprod = itertools.product(*dimension_lists) + iterprod = itertools.product(*dimension_lists) # Length of iterations for full array multiidx_loopno = len(list( iterprod )) - # Largest possible multi-threading option for array + # Largest possible multi-threading option for array threadno = [num for num in list(_divisorGenerator(multiidx_loopno)) if num < max_thread_no+1] multthr = threadno[-1] # Start and stop indices for state subsets - poolprocs1 = list(range(0,multiidx_loopno+1,int(multthr)))[:-1] - poolprocs2 = list(range(0,multiidx_loopno+1,int(multthr)))[1:] - poolproc = [[i,j] for i,j in zip(poolprocs1,poolprocs2)] + poolprocs1 = list(range(0, multiidx_loopno+1, int(multthr)))[:-1] + poolprocs2 = list(range(0, multiidx_loopno+1, int(multthr)))[1:] + poolproc = [[i, j] for i, j in zip(poolprocs1, poolprocs2)] param = [state_lims, dist_list] # Multi-threading entropy calculations with Pool() as pool: all_entropy = pool.map(partial(_lim_occ_par, params=param), poolproc) - + # Total entropy is sum of all subset entropies entropy+=sum(all_entropy) - + return entropy @@ -750,11 +750,11 @@ def get_discrete_states(all_data_a, all_data_b, discretize='gaussian', pbc=True, Parameters ---------- all_data_a : float array - Trajectory data from the first ensemble. + Trajectory data from the first ensemble. all_data_b : float array - Trajectory data from the second ensemble. + Trajectory data from the second ensemble. discretize : str, optional - Method for state discretization. Options are 'gaussian', which defines + Method for state discretization. Options are 'gaussian', which defines state limits by gaussian intersects, and 'partition_values', which defines state limits by partitioning all values in the data. The default is 'gaussian'. pbc : bool, optional @@ -770,25 +770,25 @@ def get_discrete_states(all_data_a, all_data_b, discretize='gaussian', pbc=True, ------- ssi_states : list of list List of state limits for each feature. - + """ - - assert all_data_a.shape[0] == all_data_b.shape[0] + + assert all_data_a.shape[0] == all_data_b.shape[0] # Initialize states list ssi_states = [] # Loop over all features # all_data_a, all_data_b = all_data_a.T, all_data_b.T - + for residue in range(len(all_data_a)): data_a = all_data_a[residue] data_b = all_data_b[residue] - + combined_dist=[] - + for dist_no in range(len(data_a)): # # # combine the ensembles into one distribution (condition_a + condition_b) - data_both = list(data_a[dist_no]) + list(data_b[dist_no]) + data_both = list(data_a[dist_no]) + list(data_b[dist_no]) combined_dist.append(data_both) if pbc: @@ -799,15 +799,15 @@ def get_discrete_states(all_data_a, all_data_b, discretize='gaussian', pbc=True, combined_dist = [correct_angle_periodicity(distr) for distr in combined_dist] - if discretize == 'partition_values': + if discretize == 'partition_values': ## Define states as partition between data values - feat_states = [] + feat_states = [] for dim_num in range(len(combined_dist)): feat_states.append(_create_states(combined_dist[dim_num])) - - elif discretize == 'gaussian': + + elif discretize == 'gaussian': ## Saving distribution length - traj1_len = len([i for i in data_a[0] if i!=10000.0]) + traj1_len = len([i for i in data_a[0] if i!=10000.0]) feat_states = [] for dim_num in range(len(combined_dist)): if write_plots: @@ -815,13 +815,13 @@ def get_discrete_states(all_data_a, all_data_b, discretize='gaussian', pbc=True, else: plot_name = None try: - feat_states.append(determine_state_limits(combined_dist[dim_num], - traj1_len, - write_plots=write_plots, + feat_states.append(determine_state_limits(combined_dist[dim_num], + traj1_len, + write_plots=write_plots, write_name=plot_name)) except: - print('Distribution ',residue,' not clustering properly.') - + print('Distribution ', residue, ' not clustering properly.') + ssi_states.append(feat_states) return ssi_states diff --git a/scripts/calculate_combined_clusters.py b/scripts/calculate_combined_clusters.py index 2d9a2a98..b9818ffd 100644 --- a/scripts/calculate_combined_clusters.py +++ b/scripts/calculate_combined_clusters.py @@ -4,16 +4,12 @@ import numpy as np import scipy as sp import scipy.stats -import pyemma -from pyemma.util.contexts import settings import MDAnalysis as mda # My own functions from pensa import * - - # -------------# # --- MAIN --- # # -------------# @@ -21,21 +17,29 @@ if __name__ == "__main__": parser = argparse.ArgumentParser() - parser.add_argument("--ref_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.gro') - parser.add_argument("--trj_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.xtc') - parser.add_argument("--ref_file_b", type=str, default='traj/rhodopsin_gibound_receptor.gro') - parser.add_argument("--trj_file_b", type=str, default='traj/rhodopsin_gibound_receptor.xtc') + parser.add_argument("--ref_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.gro') + parser.add_argument("--trj_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.xtc') + parser.add_argument("--ref_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.gro') + parser.add_argument("--trj_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.xtc') parser.add_argument("--label_a", type=str, default='Sim A') parser.add_argument("--label_b", type=str, default='Sim B') - parser.add_argument("--out_plots", type=str, default='plots/rhodopsin_receptor' ) - parser.add_argument("--out_results", type=str, default='results/rhodopsin_receptor' ) - parser.add_argument("--out_frames_a", type=str, default='clusters/rhodopsin_arrbound_receptor' ) - parser.add_argument("--out_frames_b", type=str, default='clusters/rhodopsin_gibound_receptor' ) - parser.add_argument("--start_frame", type=int, default=0 ) - parser.add_argument("--feature_type", type=str, default='bb-torsions' ) - parser.add_argument("--algorithm", type=str, default='kmeans' ) - parser.add_argument("--max_num_clusters", type=int, default=12 ) - parser.add_argument("--write_num_clusters", type=int, default=2 ) + parser.add_argument("--out_plots", type=str, + default='plots/rhodopsin_receptor') + parser.add_argument("--out_results", type=str, + default='results/rhodopsin_receptor') + parser.add_argument("--out_frames_a", type=str, + default='clusters/rhodopsin_arrbound_receptor') + parser.add_argument("--out_frames_b", type=str, + default='clusters/rhodopsin_gibound_receptor') + parser.add_argument("--start_frame", type=int, default=0) + parser.add_argument("--feature_type", type=str, default='bb-torsions') + parser.add_argument("--algorithm", type=str, default='kmeans') + parser.add_argument("--max_num_clusters", type=int, default=12) + parser.add_argument("--write_num_clusters", type=int, default=2) parser.add_argument('--write', dest='write', action='store_true') parser.add_argument('--no-write', dest='write', action='store_false') parser.add_argument('--wss', dest='wss', action='store_true') @@ -43,51 +47,50 @@ parser.set_defaults(write=True, wss=True) args = parser.parse_args() - # -- FEATURES -- - # Load Features - feat_a, data_a = get_structure_features(args.ref_file_a, args.trj_file_a, args.start_frame, cossin=True) - feat_b, data_b = get_structure_features(args.ref_file_b, args.trj_file_b, args.start_frame, cossin=True) + # Load Features + feat_a, data_a = get_structure_features( + args.ref_file_a, args.trj_file_a, args.start_frame, cossin=True) + feat_b, data_b = get_structure_features( + args.ref_file_b, args.trj_file_b, args.start_frame, cossin=True) # Report dimensions print('Feature dimensions from', args.trj_file_a) - for k in data_a.keys(): + for k in data_a.keys(): print(k, data_a[k].shape) print('Feature dimensions from', args.trj_file_b) - for k in data_b.keys(): + for k in data_b.keys(): print(k, data_b[k].shape) - # -- CLUSTERING THE COMBINED DATA -- ftype = args.feature_type # Calculate clusters from the combined data - cc = obtain_combined_clusters(data_a[ftype], data_b[ftype], args.label_a, args.label_b, args.start_frame, + cc = obtain_combined_clusters(data_a[ftype], data_b[ftype], args.label_a, args.label_b, args.start_frame, args.algorithm, max_iter=100, num_clusters=args.write_num_clusters, min_dist=12, saveas=args.out_plots+'_combined-clusters_'+ftype+'.pdf') cidx, cond, oidx, wss, centroids = cc # Write indices to results file - np.savetxt(args.out_results+'_combined-cluster-indices.csv', + np.savetxt(args.out_results+'_combined-cluster-indices.csv', np.array([cidx, cond, oidx], dtype=int).T, - delimiter=',', fmt='%i', + delimiter=', ', fmt='%i', header='Cluster, Condition, Index within condition') # Write out frames for each cluster for each simulation if args.write: - write_cluster_traj(cidx[cond==0], args.ref_file_a, args.trj_file_a, - args.out_frames_a, args.start_frame ) - write_cluster_traj(cidx[cond==1], args.ref_file_b, args.trj_file_b, - args.out_frames_b, args.start_frame ) + write_cluster_traj(cidx[cond == 0], args.ref_file_a, args.trj_file_a, + args.out_frames_a, args.start_frame) + write_cluster_traj(cidx[cond == 1], args.ref_file_b, args.trj_file_b, + args.out_frames_b, args.start_frame) # -- Within-Sum-of-Squares (WSS) analysis -- if args.wss: wss_avg, wss_std = wss_over_number_of_combined_clusters(data_a[ftype], data_b[ftype], - label_a=args.label_a, label_b=args.label_b, + label_a=args.label_a, label_b=args.label_b, start_frame=args.start_frame, - algorithm=args.algorithm, - max_iter = 100, num_repeats = 5, - max_num_clusters = args.max_num_clusters, - plot_file = args.out_plots+'_wss_'+ftype+'.pdf') - + algorithm=args.algorithm, + max_iter=100, num_repeats=5, + max_num_clusters=args.max_num_clusters, + plot_file=args.out_plots+'_wss_'+ftype+'.pdf') diff --git a/scripts/calculate_combined_principal_components.py b/scripts/calculate_combined_principal_components.py index d25fe8a3..770f37e7 100644 --- a/scripts/calculate_combined_principal_components.py +++ b/scripts/calculate_combined_principal_components.py @@ -4,16 +4,12 @@ import numpy as np import scipy as sp import scipy.stats -import pyemma -from pyemma.util.contexts import settings import MDAnalysis as mda # My own functions from pensa import * - - # -------------# # --- MAIN --- # # -------------# @@ -21,35 +17,42 @@ if __name__ == "__main__": parser = argparse.ArgumentParser() - parser.add_argument("--ref_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.gro') - parser.add_argument("--trj_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.xtc') - parser.add_argument("--ref_file_b", type=str, default='traj/rhodopsin_gibound_receptor.gro') - parser.add_argument("--trj_file_b", type=str, default='traj/rhodopsin_gibound_receptor.xtc') - parser.add_argument("--out_plots", type=str, default='plots/rhodopsin_receptor' ) - parser.add_argument("--out_pc", type=str, default='pca/rhodopsin_receptor' ) - parser.add_argument("--out_results", type=str, default='results/rhodopsin_receptor' ) - parser.add_argument("--start_frame", type=int, default=0 ) - parser.add_argument("--feature_type", type=str, default='bb-torsions' ) - parser.add_argument("--num_eigenvalues", type=int, default=12 ) - parser.add_argument("--num_components", type=int, default=3 ) - parser.add_argument("--feat_threshold", type=float, default=0.4 ) + parser.add_argument("--ref_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.gro') + parser.add_argument("--trj_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.xtc') + parser.add_argument("--ref_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.gro') + parser.add_argument("--trj_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.xtc') + parser.add_argument("--out_plots", type=str, + default='plots/rhodopsin_receptor') + parser.add_argument("--out_pc", type=str, + default='pca/rhodopsin_receptor') + parser.add_argument("--out_results", type=str, + default='results/rhodopsin_receptor') + parser.add_argument("--start_frame", type=int, default=0) + parser.add_argument("--feature_type", type=str, default='bb-torsions') + parser.add_argument("--num_eigenvalues", type=int, default=12) + parser.add_argument("--num_components", type=int, default=3) + parser.add_argument("--feat_threshold", type=float, default=0.4) args = parser.parse_args() - # -- FEATURES -- - # Load Features - feat_a, data_a = get_structure_features(args.ref_file_a, args.trj_file_a, args.start_frame, cossin=True) - feat_b, data_b = get_structure_features(args.ref_file_b, args.trj_file_b, args.start_frame, cossin=True) + # Load Features + feat_a, data_a = get_structure_features( + args.ref_file_a, args.trj_file_a, args.start_frame, cossin=True) + feat_b, data_b = get_structure_features( + args.ref_file_b, args.trj_file_b, args.start_frame, cossin=True) # Report dimensions print('Feature dimensions from', args.trj_file_a) - for k in data_a.keys(): + for k in data_a.keys(): print(k, data_a[k].shape) print('Feature dimensions from', args.trj_file_b) - for k in data_b.keys(): + for k in data_b.keys(): print(k, data_b[k].shape) - # -- JOINT PCA -- ftype = args.feature_type @@ -58,13 +61,13 @@ combined_data = np.concatenate([data_a[ftype], data_b[ftype]], 0) pca = calculate_pca(combined_data) # Plot the corresponding eigenvalues - cn, ev = pca_eigenvalues_plot(pca, num=args.num_eigenvalues, + cn, ev = pca_eigenvalues_plot(pca, num=args.num_eigenvalues, plot_file=args.out_plots+"_"+ftype+"_eigenvalues_combined.pdf") # Save them to a CSV file - np.savetxt(args.out_results+"_"+ftype+"_eigenvalues_combined.csv", np.array([cn,ev]).T, - delimiter=',', header='Component, Eigenvalue') + np.savetxt(args.out_results+"_"+ftype+"_eigenvalues_combined.csv", np.array([cn, ev]).T, + delimiter=', ', header='Component, Eigenvalue') # Plot feature correlation with top components and print relevant features - pca_features(pca, feat_a[ftype], + pca_features(pca, feat_a[ftype], args.num_components, args.feat_threshold, plot_file=args.out_plots+"_"+ftype+"_feature_correlation.pdf") # Sort each of the trajectories along the top components of combined data @@ -74,6 +77,3 @@ # Plot histograms of both simulations along the common PCs compare_projections(data_a[ftype], data_b[ftype], pca, num=args.num_components, saveas=args.out_plots+"_"+ftype+"_pc-comparison.pdf") - - - diff --git a/scripts/compare_feature_distributions.py b/scripts/compare_feature_distributions.py index f86db5f6..4f01f4ff 100644 --- a/scripts/compare_feature_distributions.py +++ b/scripts/compare_feature_distributions.py @@ -4,74 +4,74 @@ import numpy as np import scipy as sp import scipy.stats -import pyemma -from pyemma.util.contexts import settings import MDAnalysis as mda # My own functions from pensa import * - def workflow_torsions_jsd(args, feat_a, feat_b, data_a, data_b, tors='bb'): # Use only features that are common to both ensembles - if args.only_common_sctors and tors=='sc': - select_a, select_b = select_common_features(feat_a[tors+'-torsions'], + if args.only_common_sctors and tors == 'sc': + select_a, select_b = select_common_features(feat_a[tors+'-torsions'], feat_b[tors+'-torsions']) else: select_a = np.arange(len(feat_a[tors+'-torsions'])) select_b = np.arange(len(feat_b[tors+'-torsions'])) - # Relative Entropy analysis with BB torsions - relen = relative_entropy_analysis(list(np.array(feat_a[tors+'-torsions'])[select_a]), - list(np.array(feat_b[tors+'-torsions'])[select_b]), - data_a[tors+'-torsions'][:,select_a], - data_b[tors+'-torsions'][:,select_b], + # Relative Entropy analysis with BB torsions + relen = relative_entropy_analysis(list(np.array(feat_a[tors+'-torsions'])[select_a]), + list( + np.array(feat_b[tors+'-torsions'])[select_b]), + data_a[tors+'-torsions'][:, select_a], + data_b[tors+'-torsions'][:, select_b], bin_width=None, bin_num=10, verbose=False, override_name_check=args.override_name_check) names, jsd, kld_ab, kld_ba = relen - # Save all results (per feature) in CSV files + # Save all results (per feature) in CSV files np.savetxt(args.out_results+'_'+tors+'-torsions_relative-entropy.csv', np.array(relen).T, - fmt='%s', delimiter=',', header='Name, JSD(A,B), KLD(A,B), KLD(B,A)') + fmt='%s', delimiter=', ', header='Name, JSD(A, B), KLD(A, B), KLD(B, A)') # Save the Jensen-Shannon distance as "B factor" in a PDB file - vis = residue_visualization(names, jsd, args.ref_file_a, - args.out_plots+"_"+tors+"-torsions_jsd.pdf", + vis = residue_visualization(names, jsd, args.ref_file_a, + args.out_plots+"_"+tors+"-torsions_jsd.pdf", args.out_vispdb+"_"+tors+"-torsions_jsd.pdb", y_label='max. JS dist. of '+tors.upper()+' torsions') # Print the features with the highest values print(tors.upper()+" torsions with the strongest deviations (JSD):") sf = sort_features(names, jsd) - for f in sf[:args.print_num]: print(f[0], f[1]) + for f in sf[:args.print_num]: + print(f[0], f[1]) - return names, jsd + return names, jsd def workflow_torsions_kss(args, feat_a, feat_b, data_a, data_b, tors='bb'): # Use only features that are common to both ensembles - if args.only_common_sctors and tors=='sc': - select_a, select_b = select_common_features(feat_a[tors+'-torsions'], + if args.only_common_sctors and tors == 'sc': + select_a, select_b = select_common_features(feat_a[tors+'-torsions'], feat_b[tors+'-torsions']) else: select_a = np.arange(len(feat_a[tors+'-torsions'])) select_b = np.arange(len(feat_b[tors+'-torsions'])) # Kolmogorov-Smirnov analysis with BB torsions - ksana = kolmogorov_smirnov_analysis(list(np.array(feat_a[tors+'-torsions'])[select_a]), - list(np.array(feat_b[tors+'-torsions'])[select_b]), - data_a[tors+'-torsions'][:,select_a], - data_b[tors+'-torsions'][:,select_b], - verbose=False, + ksana = kolmogorov_smirnov_analysis(list(np.array(feat_a[tors+'-torsions'])[select_a]), + list( + np.array(feat_b[tors+'-torsions'])[select_b]), + data_a[tors+'-torsions'][:, select_a], + data_b[tors+'-torsions'][:, select_b], + verbose=False, override_name_check=args.override_name_check) names, kss, ksp = ksana # Save all results (per feature) in CSV files np.savetxt(args.out_results+'_'+tors+'-torsions_kolmogorov-smirnov.csv', np.array(ksana).T, - fmt='%s', delimiter=',', header='Name, KSS(A,B), p-value') + fmt='%s', delimiter=', ', header='Name, KSS(A, B), p-value') # Save the Kolmogorov-Smirnov statistic as "B factor" in a PDB file vis = residue_visualization(names, kss, args.ref_file_a, @@ -82,7 +82,8 @@ def workflow_torsions_kss(args, feat_a, feat_b, data_a, data_b, tors='bb'): # Print the features with the highest values print(tors.upper()+" torsions with the strongest deviations (KSS):") sf = sort_features(names, kss) - for f in sf[:args.print_num]: print(f[0], f[1]) + for f in sf[:args.print_num]: + print(f[0], f[1]) return names, kss @@ -90,110 +91,124 @@ def workflow_torsions_kss(args, feat_a, feat_b, data_a, data_b, tors='bb'): def workflow_torsions_ssi(args, feat_a, feat_b, data_a, data_b, tors='bb'): # Use only features that are common to both ensembles - if args.only_common_sctors and tors=='sc': - select_a, select_b = select_common_features(feat_a[tors+'-torsions'], + if args.only_common_sctors and tors == 'sc': + select_a, select_b = select_common_features(feat_a[tors+'-torsions'], feat_b[tors+'-torsions']) else: select_a = np.arange(len(feat_a[tors+'-torsions'])) select_b = np.arange(len(feat_b[tors+'-torsions'])) - + # SSI analysis with BB torsions - ana = ssi_ensemble_analysis(feat_a, feat_b, data_a, data_b, torsions = tors, + ana = ssi_ensemble_analysis(feat_a, feat_b, data_a, data_b, verbose=False, override_name_check=args.override_name_check) resnames, ssi = ana - # Save all results (per feature) in CSV files + # Save all results (per feature) in CSV files np.savetxt(args.out_results+'_'+tors+'-torsions_state-specific-information.csv', np.array(ana).T, - fmt='%s', delimiter=',', header='Name, SSI(A,B)') + fmt='%s', delimiter=', ', header='Name, SSI(A, B)') # Save the state-specific information as "B factor" in a PDB file - vis = residue_visualization(resnames, ssi, args.ref_file_a, - args.out_plots+"_"+tors+"-torsions_ssi.pdf", + vis = residue_visualization(resnames, ssi, args.ref_file_a, + args.out_plots+"_"+tors+"-torsions_ssi.pdf", args.out_vispdb+"_"+tors+"-torsions_ssi.pdb", y_label='SSI of '+tors.upper()+' torsions') # Print the features with the highest values print(tors.upper()+" torsions with the strongest deviations (SSI):") sf = sort_features(resnames, ssi) - for f in sf[:args.print_num]: print(f[0], f[1]) + for f in sf[:args.print_num]: + print(f[0], f[1]) return resnames, ssi - # -------------# # --- MAIN --- # # -------------# - if __name__ == "__main__": parser = argparse.ArgumentParser() - parser.add_argument( "--ref_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.gro') - parser.add_argument( "--trj_file_a", type=str, default='traj/rhodopsin_arrbound_receptor.xtc') - parser.add_argument( "--ref_file_b", type=str, default='traj/rhodopsin_gibound_receptor.gro') - parser.add_argument( "--trj_file_b", type=str, default='traj/rhodopsin_gibound_receptor.xtc') - parser.add_argument( "--out_plots", type=str, default='plots/rhodopsin_receptor' ) - parser.add_argument( "--out_vispdb", type=str, default='vispdb/rhodopsin_receptor' ) - parser.add_argument( "--out_results", type=str, default='results/rhodopsin_receptor' ) - parser.add_argument( "--start_frame", type=int, default=0 ) - parser.add_argument( "--print_num", type=int, default=12 ) - parser.add_argument( "--override_name_check", dest="override_name_check", default=False, action="store_true") - parser.add_argument( "--only_common_sctors", dest="only_common_sctors", default=False, action="store_true") + parser.add_argument("--ref_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.gro') + parser.add_argument("--trj_file_a", type=str, + default='traj/rhodopsin_arrbound_receptor.xtc') + parser.add_argument("--ref_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.gro') + parser.add_argument("--trj_file_b", type=str, + default='traj/rhodopsin_gibound_receptor.xtc') + parser.add_argument("--out_plots", type=str, + default='plots/rhodopsin_receptor') + parser.add_argument("--out_vispdb", type=str, + default='vispdb/rhodopsin_receptor') + parser.add_argument("--out_results", type=str, + default='results/rhodopsin_receptor') + parser.add_argument("--start_frame", type=int, default=0) + parser.add_argument("--print_num", type=int, default=12) + parser.add_argument("--override_name_check", + dest="override_name_check", default=False, action="store_true") + parser.add_argument("--only_common_sctors", + dest="only_common_sctors", default=False, action="store_true") args = parser.parse_args() - # -- FEATURES -- - # Load Features - feat_a, data_a = get_structure_features(args.ref_file_a, args.trj_file_a, args.start_frame) - feat_b, data_b = get_structure_features(args.ref_file_b, args.trj_file_b, args.start_frame) + # Load Features + feat_a, data_a = get_structure_features( + args.ref_file_a, args.trj_file_a, args.start_frame) + feat_b, data_b = get_structure_features( + args.ref_file_b, args.trj_file_b, args.start_frame) # Report dimensions print('Feature dimensions from', args.trj_file_a) - for k in data_a.keys(): + for k in data_a.keys(): print(k, data_a[k].shape) print('Feature dimensions from', args.trj_file_b) - for k in data_b.keys(): + for k in data_b.keys(): print(k, data_b[k].shape) - # -- TORSIONS -- # - + print('BACKBONE TORSIONS') - - names, jsd = workflow_torsions_jsd(args, feat_a, feat_b, data_a, data_b, tors='bb') - names, kss = workflow_torsions_kss(args, feat_a, feat_b, data_a, data_b, tors='bb') - names, ssi = workflow_torsions_ssi(args, feat_a, feat_b, data_a, data_b, tors='bb') - + + names, jsd = workflow_torsions_jsd( + args, feat_a, feat_b, data_a, data_b, tors='bb') + names, kss = workflow_torsions_kss( + args, feat_a, feat_b, data_a, data_b, tors='bb') + names, ssi = workflow_torsions_ssi( + args, feat_a, feat_b, data_a, data_b, tors='bb') + print('SIDECHAIN TORSIONS') - - names, jsd = workflow_torsions_jsd(args, feat_a, feat_b, data_a, data_b, tors='sc') - names, kss = workflow_torsions_kss(args, feat_a, feat_b, data_a, data_b, tors='sc') - names, ssi = workflow_torsions_ssi(args, feat_a, feat_b, data_a, data_b, tors='sc') + names, jsd = workflow_torsions_jsd( + args, feat_a, feat_b, data_a, data_b, tors='sc') + names, kss = workflow_torsions_kss( + args, feat_a, feat_b, data_a, data_b, tors='sc') + names, ssi = workflow_torsions_ssi( + args, feat_a, feat_b, data_a, data_b, tors='sc') # -- BACKBONE C-ALPHA DISTANCES -- - + print('BACKBONE C-ALPHA DISTANCES') # Relative entropy analysis for C-alpha distances - relen = relative_entropy_analysis(feat_a['bb-distances'], feat_b['bb-distances'], + relen = relative_entropy_analysis(feat_a['bb-distances'], feat_b['bb-distances'], data_a['bb-distances'], data_b['bb-distances'], bin_width=0.01, verbose=False) - names, jsd, kld_ab, kld_ba = relen + names, jsd, kld_ab, kld_ba = relen - # Save all results (per feature) in a CSV file + # Save all results (per feature) in a CSV file np.savetxt(args.out_results+'_bb-distances_relative-entropy.csv', np.array(relen).T, - fmt='%s', delimiter=',', header='Name, JSD(A,B), KLD(A,B), KLD(B,A)') + fmt='%s', delimiter=', ', header='Name, JSD(A, B), KLD(A, B), KLD(B, A)') # Print the features with the highest values print("Backbone C-alpha distances with the strongest deviations:") sf = sort_features(names, jsd) - for f in sf[:args.print_num]: print(f[0], f[1]) - + for f in sf[:args.print_num]: + print(f[0], f[1]) + # Visualize the deviations in a matrix plot - matrix = distances_visualization(names, jsd, + matrix = distances_visualization(names, jsd, args.out_plots+"_bb-distances-distributions_jsd.pdf", - vmin = 0.0, vmax = 1.0) + vmin=0.0, vmax=1.0) # Difference-of-the-mean analysis for C-alpha distances meanda = mean_difference_analysis(feat_a['bb-distances'], feat_b['bb-distances'], @@ -201,17 +216,16 @@ def workflow_torsions_ssi(args, feat_a, feat_b, data_a, data_b, tors='bb'): verbose=False) names, avg, diff = meanda - # Save all results (per feature) in a CSV file + # Save all results (per feature) in a CSV file np.savetxt(args.out_results+'_bb-distances_difference-of-mean.csv', np.array(meanda).T, - fmt='%s', delimiter=',', header='Name, average, difference') + fmt='%s', delimiter=', ', header='Name, average, difference') # Sort the distances by their differences print("Backbone C-alpha distances with the strongest differences of their mean value:") sf = sort_features(names, diff) - for f in sf[:args.print_num]: print(f[0], f[1]) + for f in sf[:args.print_num]: + print(f[0], f[1]) # Visualize the deviations in a matrix plot - matrix = distances_visualization(names, diff, args.out_plots+"_bb-diststances_difference-of-mean.pdf") - - - + matrix = distances_visualization( + names, diff, args.out_plots+"_bb-diststances_difference-of-mean.pdf") diff --git a/scripts/extract_coordinates.py b/scripts/extract_coordinates.py index 7bb8839b..68e82e28 100644 --- a/scripts/extract_coordinates.py +++ b/scripts/extract_coordinates.py @@ -15,17 +15,17 @@ parser.add_argument("--pdb_file", type=str, default='system.pdb') parser.add_argument("--trj_file", type=str, default='stitched_310.nc', nargs='+') parser.add_argument("--out_name", type=str, default='coordinates' ) - parser.add_argument("--start_frame",type=int, default=0 ) + parser.add_argument("--start_frame", type=int, default=0 ) args = parser.parse_args() # Load the selection and generate the string - if len(args.sel_file) > 0: + if len(args.sel_file) > 0: sel_string = load_selection(args.sel_file, args.sel_base) else: sel_string = args.sel_base print(sel_string) # Extract the coordinates from the trajectory - extract_coordinates(args.ref_file, args.pdb_file, args.trj_file, + extract_coordinates(args.ref_file, args.pdb_file, args.trj_file, args.out_name, sel_string, args.start_frame) diff --git a/scripts/extract_coordinates_combined.py b/scripts/extract_coordinates_combined.py index c2dca10e..9c12fe91 100644 --- a/scripts/extract_coordinates_combined.py +++ b/scripts/extract_coordinates_combined.py @@ -17,7 +17,7 @@ parser.add_argument("--ref_file_b", type=str, default='system_b.psf', nargs='+') parser.add_argument("--trj_file_b", type=str, default='stitched_b.nc', nargs='+') parser.add_argument("--out_name", type=str, default='coordinates' ) - parser.add_argument("--start_frame",type=int, default=0 ) + parser.add_argument("--start_frame", type=int, default=0 ) args = parser.parse_args() # Load the selection and generate the strings @@ -30,15 +30,15 @@ print(args.trj_file_a) print(args.trj_file_b) - + # Combine the lists of input files and selections assert len(args.ref_file_a) == len(args.trj_file_a) assert len(args.ref_file_b) == len(args.trj_file_b) ref_file_list = args.ref_file_a + args.ref_file_b trj_file_list = args.trj_file_a + args.trj_file_b sel_string_list = [sel_string_a]*len(args.ref_file_a) + [sel_string_b]*len(args.ref_file_b) - + # Extract the coordinates from the trajectories - extract_coordinates_combined(ref_file_list, trj_file_list, sel_string_list, args.out_name, + extract_coordinates_combined(ref_file_list, trj_file_list, sel_string_list, args.out_name, start_frame=args.start_frame) diff --git a/scripts/get_tutorial_datasets.py b/scripts/get_tutorial_datasets.py index 291a681f..2d271af0 100644 --- a/scripts/get_tutorial_datasets.py +++ b/scripts/get_tutorial_datasets.py @@ -6,7 +6,7 @@ def subsample(psf_file, xtc_file, out_file): - u = mda.Universe(psf_file,xtc_file) + u = mda.Universe(psf_file, xtc_file) print(len(u.trajectory)) a = u.select_atoms('all') with mda.Writer(out_file, a.n_atoms) as W: @@ -33,11 +33,11 @@ def subsample(psf_file, xtc_file, out_file): # MOR-apo psf_file = '11427_dyn_151.psf' pdb_file = '11426_dyn_151.pdb' - download_from_gpcrmd(psf_file,root) - download_from_gpcrmd(pdb_file,root) - for sim in ['11423_trj_151','11424_trj_151','11425_trj_151']: + download_from_gpcrmd(psf_file, root) + download_from_gpcrmd(pdb_file, root) + for sim in ['11423_trj_151', '11424_trj_151', '11425_trj_151']: xtc_file = sim+'.xtc' - download_from_gpcrmd(xtc_file,root) + download_from_gpcrmd(xtc_file, root) if args.subsample: out_file = sim+'_subsampled.xtc' subsample(root+psf_file, root+xtc_file, root+out_file) @@ -45,11 +45,11 @@ def subsample(psf_file, xtc_file, out_file): # MOR-BU72 psf_file = '11580_dyn_169.psf' pdb_file = '11579_dyn_169.pdb' - download_from_gpcrmd(psf_file,root) - download_from_gpcrmd(pdb_file,root) - for sim in ['11576_trj_169','11577_trj_169','11578_trj_169']: + download_from_gpcrmd(psf_file, root) + download_from_gpcrmd(pdb_file, root) + for sim in ['11576_trj_169', '11577_trj_169', '11578_trj_169']: xtc_file = sim+'.xtc' - download_from_gpcrmd(xtc_file,root) + download_from_gpcrmd(xtc_file, root) if args.subsample: out_file = sim+'_subsampled.xtc' subsample(root+psf_file, root+xtc_file, root+out_file) diff --git a/scripts/vispdb/dna_opt_bb-torsions_avg-jsd.pdb b/scripts/vispdb/dna_opt_bb-torsions_avg-jsd.pdb new file mode 100755 index 00000000..acaca0a5 --- /dev/null +++ b/scripts/vispdb/dna_opt_bb-torsions_avg-jsd.pdb @@ -0,0 +1,1351 @@ +HEADER +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +ATOM 1 O5' DG A 1 73.070 65.210 -4.740 1.00 0.49 SEGA O +ATOM 2 C5' DG A 1 74.300 65.180 -5.460 1.00 0.49 SEGA C +ATOM 3 C4' DG A 1 75.490 65.830 -4.730 1.00 0.49 SEGA C +ATOM 4 O4' DG A 1 75.260 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+ATOM 22 O2P DA A 2 76.900 64.320 -0.830 1.00 0.15 SEGA O +ATOM 23 O5' DA A 2 78.110 66.480 -1.280 1.00 0.15 SEGA O +ATOM 24 C5' DA A 2 78.960 67.330 -2.050 1.00 0.15 SEGA C +ATOM 25 C4' DA A 2 79.310 68.640 -1.340 1.00 0.15 SEGA C +ATOM 26 O4' DA A 2 78.170 69.490 -1.260 1.00 0.15 SEGA O +ATOM 27 C1' DA A 2 77.880 69.760 0.100 1.00 0.15 SEGA C +ATOM 28 N9 DA A 2 76.410 69.720 0.280 1.00 0.15 SEGA N +ATOM 29 C8 DA A 2 75.560 68.640 0.250 1.00 0.15 SEGA C +ATOM 30 N7 DA A 2 74.290 68.940 0.310 1.00 0.15 SEGA N +ATOM 31 C5 DA A 2 74.320 70.340 0.460 1.00 0.15 SEGA C +ATOM 32 C6 DA A 2 73.340 71.350 0.600 1.00 0.15 SEGA C +ATOM 33 N6 DA A 2 72.050 71.120 0.620 1.00 0.15 SEGA N +ATOM 34 N1 DA A 2 73.680 72.630 0.730 1.00 0.15 SEGA N +ATOM 35 C2 DA A 2 74.970 72.930 0.740 1.00 0.15 SEGA C +ATOM 36 N3 DA A 2 76.000 72.110 0.580 1.00 0.15 SEGA N +ATOM 37 C4 DA A 2 75.600 70.820 0.450 1.00 0.15 SEGA C +ATOM 38 C3' DA A 2 79.850 68.410 0.070 1.00 0.15 SEGA C +ATOM 39 C2' DA A 2 78.600 68.690 0.910 1.00 0.15 SEGA C +ATOM 40 O3' DA A 2 80.950 69.280 0.270 1.00 0.15 SEGA O +ATOM 41 P DG A 3 81.670 69.470 1.680 1.00 0.32 SEGA P +ATOM 42 O1P DG A 3 83.060 69.910 1.420 1.00 0.32 SEGA O +ATOM 43 O2P DG A 3 81.390 68.310 2.550 1.00 0.32 SEGA O +ATOM 44 O5' DG A 3 80.840 70.720 2.220 1.00 0.32 SEGA O +ATOM 45 C5' DG A 3 80.830 71.920 1.460 1.00 0.32 SEGA C +ATOM 46 C4' DG A 3 80.620 73.180 2.290 1.00 0.32 SEGA C +ATOM 47 O4' DG A 3 79.250 73.550 2.390 1.00 0.32 SEGA O +ATOM 48 C1' DG A 3 78.790 73.330 3.720 1.00 0.32 SEGA C +ATOM 49 N9 DG A 3 77.580 72.460 3.730 1.00 0.32 SEGA N +ATOM 50 C8 DG A 3 77.500 71.080 3.730 1.00 0.32 SEGA C +ATOM 51 N7 DG A 3 76.290 70.610 3.850 1.00 0.32 SEGA N +ATOM 52 C5 DG A 3 75.500 71.760 3.890 1.00 0.32 SEGA C +ATOM 53 C6 DG A 3 74.070 71.920 3.960 1.00 0.32 SEGA C +ATOM 54 O6 DG A 3 73.200 71.050 3.980 1.00 0.32 SEGA O +ATOM 55 N1 DG A 3 73.670 73.240 4.000 1.00 0.32 SEGA N +ATOM 56 C2 DG A 3 74.510 74.290 3.920 1.00 0.32 SEGA C +ATOM 57 N2 DG A 3 73.990 75.480 3.920 1.00 0.32 SEGA N +ATOM 58 N3 DG A 3 75.840 74.200 3.820 1.00 0.32 SEGA N +ATOM 59 C4 DG A 3 76.280 72.900 3.820 1.00 0.32 SEGA C +ATOM 60 C3' DG A 3 81.200 73.120 3.710 1.00 0.32 SEGA C +ATOM 61 C2' DG A 3 79.950 72.720 4.500 1.00 0.32 SEGA C +ATOM 62 O3' DG A 3 81.800 74.380 3.980 1.00 0.32 SEGA O +ATOM 63 P DA A 4 82.000 74.970 5.460 1.00 0.28 SEGA P +ATOM 64 O1P DA A 4 83.040 76.020 5.420 1.00 0.28 SEGA O +ATOM 65 O2P DA A 4 82.180 73.840 6.390 1.00 0.28 SEGA O +ATOM 66 O5' DA A 4 80.580 75.650 5.720 1.00 0.28 SEGA O +ATOM 67 C5' DA A 4 80.140 76.720 4.900 1.00 0.28 SEGA C +ATOM 68 C4' DA A 4 79.020 77.550 5.540 1.00 0.28 SEGA C +ATOM 69 O4' DA A 4 77.790 76.820 5.570 1.00 0.28 SEGA O +ATOM 70 C1' DA A 4 77.380 76.610 6.920 1.00 0.28 SEGA C +ATOM 71 N9 DA A 4 76.930 75.210 7.080 1.00 0.28 SEGA N +ATOM 72 C8 DA A 4 77.690 74.060 7.110 1.00 0.28 SEGA C +ATOM 73 N7 DA A 4 77.010 72.950 7.220 1.00 0.28 SEGA N +ATOM 74 C5 DA A 4 75.680 73.410 7.260 1.00 0.28 SEGA C +ATOM 75 C6 DA A 4 74.420 72.780 7.340 1.00 0.28 SEGA C +ATOM 76 N6 DA A 4 74.230 71.480 7.330 1.00 0.28 SEGA N +ATOM 77 N1 DA A 4 73.300 73.500 7.350 1.00 0.28 SEGA N +ATOM 78 C2 DA A 4 73.390 74.820 7.310 1.00 0.28 SEGA C +ATOM 79 N3 DA A 4 74.500 75.560 7.250 1.00 0.28 SEGA N +ATOM 80 C4 DA A 4 75.620 74.780 7.210 1.00 0.28 SEGA C +ATOM 81 C3' DA A 4 79.390 77.950 6.960 1.00 0.28 SEGA C +ATOM 82 C2' DA A 4 78.610 76.920 7.770 1.00 0.28 SEGA C +ATOM 83 O3' DA A 4 79.030 79.300 7.190 1.00 0.28 SEGA O +ATOM 84 P DT A 5 79.060 79.970 8.630 1.00 0.19 SEGA P +ATOM 85 O1P DT A 5 79.400 81.400 8.450 1.00 0.19 SEGA O +ATOM 86 O2P DT A 5 79.860 79.150 9.560 1.00 0.19 SEGA O +ATOM 87 O5' DT A 5 77.530 79.830 9.040 1.00 0.19 SEGA O +ATOM 88 C5' DT A 5 76.520 80.400 8.220 1.00 0.19 SEGA C +ATOM 89 C4' DT A 5 75.120 80.320 8.830 1.00 0.19 SEGA C +ATOM 90 O4' DT A 5 74.700 78.960 8.910 1.00 0.19 SEGA O +ATOM 91 C1' DT A 5 74.430 78.620 10.260 1.00 0.19 SEGA C +ATOM 92 N1 DT A 5 74.860 77.210 10.500 1.00 0.19 SEGA N +ATOM 93 C6 DT A 5 76.200 76.870 10.560 1.00 0.19 SEGA C +ATOM 94 C5 DT A 5 76.590 75.580 10.700 1.00 0.19 SEGA C +ATOM 95 C7 DT A 5 78.070 75.240 10.790 1.00 0.19 SEGA C +ATOM 96 C4 DT A 5 75.600 74.510 10.770 1.00 0.19 SEGA C +ATOM 97 O4 DT A 5 75.850 73.310 10.860 1.00 0.19 SEGA O +ATOM 98 N3 DT A 5 74.290 74.920 10.710 1.00 0.19 SEGA N +ATOM 99 C2 DT A 5 73.870 76.220 10.570 1.00 0.19 SEGA C +ATOM 100 O2 DT A 5 72.670 76.450 10.500 1.00 0.19 SEGA O +ATOM 101 C3' DT A 5 75.080 80.930 10.230 1.00 0.19 SEGA C +ATOM 102 C2' DT A 5 75.150 79.670 11.110 1.00 0.19 SEGA C +ATOM 103 O3' DT A 5 73.900 81.710 10.380 1.00 0.19 SEGA O +ATOM 104 P DG A 6 73.500 82.370 11.780 1.00 0.19 SEGA P +ATOM 105 O1P DG A 6 72.780 83.630 11.510 1.00 0.19 SEGA O +ATOM 106 O2P DG A 6 74.670 82.380 12.680 1.00 0.19 SEGA O +ATOM 107 O5' DG A 6 72.440 81.290 12.300 1.00 0.19 SEGA O +ATOM 108 C5' DG A 6 71.230 81.100 11.590 1.00 0.19 SEGA C +ATOM 109 C4' DG A 6 70.200 80.240 12.320 1.00 0.19 SEGA C +ATOM 110 O4' DG A 6 70.560 78.860 12.280 1.00 0.19 SEGA O +ATOM 111 C1' DG A 6 70.650 78.360 13.600 1.00 0.19 SEGA C +ATOM 112 N9 DG A 6 71.820 77.450 13.700 1.00 0.19 SEGA N +ATOM 113 C8 DG A 6 73.140 77.820 13.690 1.00 0.19 SEGA C +ATOM 114 N7 DG A 6 73.980 76.840 13.900 1.00 0.19 SEGA N +ATOM 115 C5 DG A 6 73.140 75.720 14.000 1.00 0.19 SEGA C +ATOM 116 C6 DG A 6 73.450 74.340 14.210 1.00 0.19 SEGA C +ATOM 117 O6 DG A 6 74.550 73.810 14.330 1.00 0.19 SEGA O +ATOM 118 N1 DG A 6 72.340 73.530 14.270 1.00 0.19 SEGA N +ATOM 119 C2 DG A 6 71.070 73.980 14.140 1.00 0.19 SEGA C +ATOM 120 N2 DG A 6 70.120 73.080 14.220 1.00 0.19 SEGA N +ATOM 121 N3 DG A 6 70.720 75.250 13.930 1.00 0.19 SEGA N +ATOM 122 C4 DG A 6 71.810 76.080 13.870 1.00 0.19 SEGA C +ATOM 123 C3' DG A 6 70.000 80.660 13.780 1.00 0.19 SEGA C +ATOM 124 C2' DG A 6 70.820 79.590 14.500 1.00 0.19 SEGA C +ATOM 125 O3' DG A 6 68.620 80.650 14.050 1.00 0.19 SEGA O +ATOM 126 P DC A 7 67.970 80.800 15.490 1.00 0.28 SEGA P +ATOM 127 O1P DC A 7 66.700 81.540 15.350 1.00 0.28 SEGA O +ATOM 128 O2P DC A 7 68.950 81.280 16.490 1.00 0.28 SEGA O +ATOM 129 O5' DC A 7 67.650 79.290 15.880 1.00 0.28 SEGA O +ATOM 130 C5' DC A 7 66.850 78.480 15.020 1.00 0.28 SEGA C +ATOM 131 C4' DC A 7 66.410 77.180 15.700 1.00 0.28 SEGA C +ATOM 132 O4' DC A 7 67.460 76.210 15.710 1.00 0.28 SEGA O +ATOM 133 C1' DC A 7 67.820 75.870 17.030 1.00 0.28 SEGA C +ATOM 134 N1 DC A 7 69.320 75.880 17.150 1.00 0.28 SEGA N +ATOM 135 C6 DC A 7 70.020 77.050 17.050 1.00 0.28 SEGA C +ATOM 136 C5 DC A 7 71.370 77.050 17.200 1.00 0.28 SEGA C +ATOM 137 C4 DC A 7 72.010 75.810 17.420 1.00 0.28 SEGA C +ATOM 138 N4 DC A 7 73.300 75.760 17.520 1.00 0.28 SEGA N +ATOM 139 N3 DC A 7 71.360 74.660 17.480 1.00 0.28 SEGA N +ATOM 140 C2 DC A 7 70.010 74.670 17.360 1.00 0.28 SEGA C +ATOM 141 O2 DC A 7 69.420 73.600 17.460 1.00 0.28 SEGA O +ATOM 142 C3' DC A 7 65.930 77.410 17.140 1.00 0.28 SEGA C +ATOM 143 C2' DC A 7 67.140 76.910 17.940 1.00 0.28 SEGA C +ATOM 144 O3' DC A 7 64.700 76.740 17.360 1.00 0.28 SEGA O +ATOM 145 P DT A 8 64.070 76.520 18.820 1.00 0.15 SEGA P +ATOM 146 O1P DT A 8 62.610 76.310 18.650 1.00 0.15 SEGA O +ATOM 147 O2P DT A 8 64.550 77.570 19.760 1.00 0.15 SEGA O +ATOM 148 O5' DT A 8 64.740 75.120 19.200 1.00 0.15 SEGA O +ATOM 149 C5' DT A 8 64.600 74.000 18.340 1.00 0.15 SEGA C +ATOM 150 C4' DT A 8 65.200 72.720 18.920 1.00 0.15 SEGA C +ATOM 151 O4' DT A 8 66.610 72.810 19.000 1.00 0.15 SEGA O +ATOM 152 C1' DT A 8 67.050 72.430 20.290 1.00 0.15 SEGA C +ATOM 153 N1 DT A 8 68.270 73.220 20.580 1.00 0.15 SEGA N +ATOM 154 C6 DT A 8 68.200 74.600 20.650 1.00 0.15 SEGA C +ATOM 155 C5 DT A 8 69.320 75.350 20.760 1.00 0.15 SEGA C +ATOM 156 C7 DT A 8 69.200 76.860 20.800 1.00 0.15 SEGA C +ATOM 157 C4 DT A 8 70.640 74.740 20.810 1.00 0.15 SEGA C +ATOM 158 O4 DT A 8 71.700 75.340 20.860 1.00 0.15 SEGA O +ATOM 159 N3 DT A 8 70.630 73.360 20.760 1.00 0.15 SEGA N +ATOM 160 C2 DT A 8 69.510 72.570 20.640 1.00 0.15 SEGA C +ATOM 161 O2 DT A 8 69.640 71.350 20.570 1.00 0.15 SEGA O +ATOM 162 C3' DT A 8 64.660 72.410 20.320 1.00 0.15 SEGA C +ATOM 163 C2' DT A 8 65.860 72.730 21.210 1.00 0.15 SEGA C +ATOM 164 O3' DT A 8 64.200 71.070 20.350 1.00 0.15 SEGA O +ATOM 165 P DA A 9 63.660 70.390 21.680 1.00 0.27 SEGA P +ATOM 166 O1P DA A 9 62.750 69.300 21.270 1.00 0.27 SEGA O +ATOM 167 O2P DA A 9 63.160 71.440 22.600 1.00 0.27 SEGA O +ATOM 168 O5' DA A 9 64.980 69.750 22.270 1.00 0.27 SEGA O +ATOM 169 C5' DA A 9 65.700 68.780 21.520 1.00 0.27 SEGA C +ATOM 170 C4' DA A 9 66.940 68.290 22.270 1.00 0.27 SEGA C +ATOM 171 O4' DA A 9 67.930 69.310 22.280 1.00 0.27 SEGA O +ATOM 172 C1' DA A 9 68.540 69.320 23.550 1.00 0.27 SEGA C +ATOM 173 N9 DA A 9 69.030 70.680 23.810 1.00 0.27 SEGA N +ATOM 174 C8 DA A 9 68.290 71.840 23.910 1.00 0.27 SEGA C +ATOM 175 N7 DA A 9 68.990 72.920 24.050 1.00 0.27 SEGA N +ATOM 176 C5 DA A 9 70.300 72.420 24.100 1.00 0.27 SEGA C +ATOM 177 C6 DA A 9 71.560 73.030 24.260 1.00 0.27 SEGA C +ATOM 178 N6 DA A 9 71.720 74.320 24.390 1.00 0.27 SEGA N +ATOM 179 N1 DA A 9 72.680 72.300 24.280 1.00 0.27 SEGA N +ATOM 180 C2 DA A 9 72.570 70.990 24.150 1.00 0.27 SEGA C +ATOM 181 N3 DA A 9 71.460 70.270 23.970 1.00 0.27 SEGA N +ATOM 182 C4 DA A 9 70.350 71.060 23.960 1.00 0.27 SEGA C +ATOM 183 C3' DA A 9 66.630 67.900 23.710 1.00 0.27 SEGA C +ATOM 184 C2' DA A 9 67.390 68.960 24.490 1.00 0.27 SEGA C +ATOM 185 O3' DA A 9 67.070 66.570 23.920 1.00 0.27 SEGA O +ATOM 186 P DA A 10 67.090 65.870 25.350 1.00 0.19 SEGA P +ATOM 187 O1P DA A 10 66.800 64.450 25.070 1.00 0.19 SEGA O +ATOM 188 O2P DA A 10 66.220 66.650 26.270 1.00 0.19 SEGA O +ATOM 189 O5' DA A 10 68.620 66.070 25.800 1.00 0.19 SEGA O +ATOM 190 C5' DA A 10 69.670 65.470 25.050 1.00 0.19 SEGA C +ATOM 191 C4' DA A 10 71.020 65.430 25.780 1.00 0.19 SEGA C +ATOM 192 O4' DA A 10 71.670 66.700 25.820 1.00 0.19 SEGA O +ATOM 193 C1' DA A 10 71.740 67.180 27.150 1.00 0.19 SEGA C +ATOM 194 N9 DA A 10 71.250 68.580 27.200 1.00 0.19 SEGA N +ATOM 195 C8 DA A 10 69.940 68.970 27.120 1.00 0.19 SEGA C +ATOM 196 N7 DA A 10 69.730 70.250 27.250 1.00 0.19 SEGA N +ATOM 197 C5 DA A 10 71.050 70.750 27.410 1.00 0.19 SEGA C +ATOM 198 C6 DA A 10 71.610 72.040 27.570 1.00 0.19 SEGA C +ATOM 199 N6 DA A 10 70.920 73.160 27.650 1.00 0.19 SEGA N +ATOM 200 N1 DA A 10 72.920 72.210 27.620 1.00 0.19 SEGA N +ATOM 201 C2 DA A 10 73.700 71.150 27.530 1.00 0.19 SEGA C +ATOM 202 N3 DA A 10 73.350 69.860 27.420 1.00 0.19 SEGA N +ATOM 203 C4 DA A 10 71.980 69.740 27.350 1.00 0.19 SEGA C +ATOM 204 C3' DA A 10 70.900 64.920 27.230 1.00 0.19 SEGA C +ATOM 205 C2' DA A 10 70.860 66.240 27.990 1.00 0.19 SEGA C +ATOM 206 O3' DA A 10 72.000 64.080 27.520 1.00 0.19 SEGA O +ATOM 207 P DC A 11 72.370 63.610 29.010 1.00 0.39 SEGA P +ATOM 208 O1P DC A 11 73.080 62.320 28.920 1.00 0.39 SEGA O +ATOM 209 O2P DC A 11 71.240 63.800 29.930 1.00 0.39 SEGA O +ATOM 210 O5' DC A 11 73.440 64.730 29.330 1.00 0.39 SEGA O +ATOM 211 C5' DC A 11 74.620 64.830 28.550 1.00 0.39 SEGA C +ATOM 212 C4' DC A 11 75.680 65.610 29.310 1.00 0.39 SEGA C +ATOM 213 O4' DC A 11 75.330 66.990 29.340 1.00 0.39 SEGA O +ATOM 214 C1' DC A 11 75.180 67.410 30.690 1.00 0.39 SEGA C +ATOM 215 N1 DC A 11 73.990 68.300 30.780 1.00 0.39 SEGA N +ATOM 216 C6 DC A 11 72.710 67.800 30.690 1.00 0.39 SEGA C +ATOM 217 C5 DC A 11 71.640 68.630 30.710 1.00 0.39 SEGA C +ATOM 218 C4 DC A 11 71.900 70.020 30.820 1.00 0.39 SEGA C +ATOM 219 N4 DC A 11 70.900 70.850 30.810 1.00 0.39 SEGA N +ATOM 220 N3 DC A 11 73.110 70.530 30.870 1.00 0.39 SEGA N +ATOM 221 C2 DC A 11 74.170 69.690 30.840 1.00 0.39 SEGA C +ATOM 222 O2 DC A 11 75.300 70.190 30.820 1.00 0.39 SEGA O +ATOM 223 C3' DC A 11 75.910 65.110 30.730 1.00 0.39 SEGA C +ATOM 224 C2' DC A 11 75.090 66.120 31.530 1.00 0.39 SEGA C +ATOM 225 O3' DC A 11 77.320 65.090 30.940 1.00 0.39 SEGA O +ATOM 226 P DC A 12 77.980 64.980 32.380 1.00 0.34 SEGA P +ATOM 227 O1P DC A 12 79.340 64.400 32.220 1.00 0.34 SEGA O +ATOM 228 O2P DC A 12 77.040 64.330 33.310 1.00 0.34 SEGA O +ATOM 229 O5' DC A 12 78.120 66.520 32.730 1.00 0.34 SEGA O +ATOM 230 C5' DC A 12 78.930 67.370 31.920 1.00 0.34 SEGA C +ATOM 231 C4' DC A 12 79.370 68.640 32.640 1.00 0.34 SEGA C +ATOM 232 O4' DC A 12 78.310 69.590 32.650 1.00 0.34 SEGA O +ATOM 233 C1' DC A 12 77.910 69.850 33.990 1.00 0.34 SEGA C +ATOM 234 N1 DC A 12 76.420 69.910 34.060 1.00 0.34 SEGA N +ATOM 235 C6 DC A 12 75.660 68.770 33.960 1.00 0.34 SEGA C +ATOM 236 C5 DC A 12 74.310 68.820 34.070 1.00 0.34 SEGA C +ATOM 237 C4 DC A 12 73.730 70.110 34.260 1.00 0.34 SEGA C +ATOM 238 N4 DC A 12 72.440 70.220 34.360 1.00 0.34 SEGA N +ATOM 239 N3 DC A 12 74.440 71.220 34.320 1.00 0.34 SEGA N +ATOM 240 C2 DC A 12 75.790 71.150 34.220 1.00 0.34 SEGA C +ATOM 241 O2 DC A 12 76.430 72.190 34.310 1.00 0.34 SEGA O +ATOM 242 C3' DC A 12 79.800 68.350 34.080 1.00 0.34 SEGA C +ATOM 243 C2' DC A 12 78.530 68.730 34.840 1.00 0.34 SEGA C +ATOM 244 O3' DC A 12 80.960 69.100 34.390 1.00 0.34 SEGA O +ATOM 245 P DC A 13 81.530 69.260 35.870 1.00 0.25 SEGA P +ATOM 246 O1P DC A 13 83.010 69.380 35.780 1.00 0.25 SEGA O +ATOM 247 O2P DC A 13 80.920 68.240 36.750 1.00 0.25 SEGA O +ATOM 248 O5' DC A 13 80.910 70.690 36.220 1.00 0.25 SEGA O +ATOM 249 C5' DC A 13 81.210 71.820 35.410 1.00 0.25 SEGA C +ATOM 250 C4' DC A 13 80.750 73.140 36.020 1.00 0.25 SEGA C +ATOM 251 O4' DC A 13 79.320 73.250 35.990 1.00 0.25 SEGA O +ATOM 252 C1' DC A 13 78.820 73.360 37.310 1.00 0.25 SEGA C +ATOM 253 N1 DC A 13 77.600 72.520 37.440 1.00 0.25 SEGA N +ATOM 254 C6 DC A 13 77.680 71.150 37.310 1.00 0.25 SEGA C +ATOM 255 C5 DC A 13 76.570 70.380 37.390 1.00 0.25 SEGA C +ATOM 256 C4 DC A 13 75.330 71.050 37.620 1.00 0.25 SEGA C +ATOM 257 N4 DC A 13 74.240 70.360 37.700 1.00 0.25 SEGA N +ATOM 258 N3 DC A 13 75.230 72.350 37.740 1.00 0.25 SEGA N +ATOM 259 C2 DC A 13 76.350 73.110 37.640 1.00 0.25 SEGA C +ATOM 260 O2 DC A 13 76.220 74.330 37.740 1.00 0.25 SEGA O +ATOM 261 C3' DC A 13 81.230 73.290 37.460 1.00 0.25 SEGA C +ATOM 262 C2' DC A 13 79.960 72.910 38.230 1.00 0.25 SEGA C +ATOM 263 O3' DC A 13 81.690 74.620 37.670 1.00 0.25 SEGA O +ATOM 264 P DT A 14 82.010 75.210 39.110 1.00 0.21 SEGA P +ATOM 265 O1P DT A 14 82.980 76.320 38.980 1.00 0.21 SEGA O +ATOM 266 O2P DT A 14 82.310 74.100 40.050 1.00 0.21 SEGA O +ATOM 267 O5' DT A 14 80.590 75.830 39.460 1.00 0.21 SEGA O +ATOM 268 C5' DT A 14 80.050 76.830 38.610 1.00 0.21 SEGA C +ATOM 269 C4' DT A 14 78.890 77.570 39.270 1.00 0.21 SEGA C +ATOM 270 O4' DT A 14 77.730 76.740 39.320 1.00 0.21 SEGA O +ATOM 271 C1' DT A 14 77.310 76.600 40.660 1.00 0.21 SEGA C +ATOM 272 N1 DT A 14 76.880 75.190 40.880 1.00 0.21 SEGA N +ATOM 273 C6 DT A 14 77.800 74.160 40.920 1.00 0.21 SEGA C +ATOM 274 C5 DT A 14 77.410 72.870 41.040 1.00 0.21 SEGA C +ATOM 275 C7 DT A 14 78.450 71.770 41.130 1.00 0.21 SEGA C +ATOM 276 C4 DT A 14 75.990 72.530 41.100 1.00 0.21 SEGA C +ATOM 277 O4 DT A 14 75.540 71.380 41.150 1.00 0.21 SEGA O +ATOM 278 N3 DT A 14 75.140 73.610 41.070 1.00 0.21 SEGA N +ATOM 279 C2 DT A 14 75.510 74.930 40.980 1.00 0.21 SEGA C +ATOM 280 O2 DT A 14 74.650 75.810 41.020 1.00 0.21 SEGA O +ATOM 281 C3' DT A 14 79.250 78.030 40.680 1.00 0.21 SEGA C +ATOM 282 C2' DT A 14 78.480 77.030 41.540 1.00 0.21 SEGA C +ATOM 283 O3' DT A 14 78.910 79.390 40.850 1.00 0.21 SEGA O +ATOM 284 P DG A 15 78.990 80.100 42.280 1.00 0.27 SEGA P +ATOM 285 O1P DG A 15 79.330 81.520 42.060 1.00 0.27 SEGA O +ATOM 286 O2P DG A 15 79.840 79.290 43.170 1.00 0.27 SEGA O +ATOM 287 O5' DG A 15 77.480 79.960 42.760 1.00 0.27 SEGA O +ATOM 288 C5' DG A 15 76.420 80.480 41.980 1.00 0.27 SEGA C +ATOM 289 C4' DG A 15 75.070 80.360 42.700 1.00 0.27 SEGA C +ATOM 290 O4' DG A 15 74.570 79.030 42.700 1.00 0.27 SEGA O +ATOM 291 C1' DG A 15 74.360 78.590 44.030 1.00 0.27 SEGA C +ATOM 292 N9 DG A 15 74.760 77.170 44.180 1.00 0.27 SEGA N +ATOM 293 C8 DG A 15 76.030 76.660 44.240 1.00 0.27 SEGA C +ATOM 294 N7 DG A 15 76.090 75.360 44.290 1.00 0.27 SEGA N +ATOM 295 C5 DG A 15 74.740 74.980 44.330 1.00 0.27 SEGA C +ATOM 296 C6 DG A 15 74.120 73.680 44.410 1.00 0.27 SEGA C +ATOM 297 O6 DG A 15 74.630 72.560 44.420 1.00 0.27 SEGA O +ATOM 298 N1 DG A 15 72.740 73.740 44.490 1.00 0.27 SEGA N +ATOM 299 C2 DG A 15 72.030 74.890 44.460 1.00 0.27 SEGA C +ATOM 300 N2 DG A 15 70.740 74.780 44.570 1.00 0.27 SEGA N +ATOM 301 N3 DG A 15 72.550 76.110 44.340 1.00 0.27 SEGA N +ATOM 302 C4 DG A 15 73.920 76.090 44.290 1.00 0.27 SEGA C +ATOM 303 C3' DG A 15 75.130 80.850 44.140 1.00 0.27 SEGA C +ATOM 304 C2' DG A 15 75.200 79.530 44.890 1.00 0.27 SEGA C +ATOM 305 O3' DG A 15 73.980 81.640 44.380 1.00 0.27 SEGA O +ATOM 306 P DA A 16 73.530 82.110 45.830 1.00 0.32 SEGA P +ATOM 307 O1P DA A 16 72.880 83.420 45.680 1.00 0.32 SEGA O +ATOM 308 O2P DA A 16 74.660 81.980 46.780 1.00 0.32 SEGA O +ATOM 309 O5' DA A 16 72.440 81.010 46.160 1.00 0.32 SEGA O +ATOM 310 C5' DA A 16 71.290 80.880 45.340 1.00 0.32 SEGA C +ATOM 311 C4' DA A 16 70.150 80.110 46.000 1.00 0.32 SEGA C +ATOM 312 O4' DA A 16 70.390 78.710 46.050 1.00 0.32 SEGA O +ATOM 313 C1' DA A 16 70.560 78.290 47.400 1.00 0.32 SEGA C +ATOM 314 N9 DA A 16 71.770 77.440 47.520 1.00 0.32 SEGA N +ATOM 315 C8 DA A 16 73.100 77.810 47.460 1.00 0.32 SEGA C +ATOM 316 N7 DA A 16 73.950 76.830 47.600 1.00 0.32 SEGA N +ATOM 317 C5 DA A 16 73.110 75.720 47.740 1.00 0.32 SEGA C +ATOM 318 C6 DA A 16 73.310 74.330 47.900 1.00 0.32 SEGA C +ATOM 319 N6 DA A 16 74.500 73.760 47.960 1.00 0.32 SEGA N +ATOM 320 N1 DA A 16 72.290 73.480 47.970 1.00 0.32 SEGA N +ATOM 321 C2 DA A 16 71.060 73.980 47.920 1.00 0.32 SEGA C +ATOM 322 N3 DA A 16 70.700 75.260 47.810 1.00 0.32 SEGA N +ATOM 323 C4 DA A 16 71.790 76.080 47.700 1.00 0.32 SEGA C +ATOM 324 C3' DA A 16 69.890 80.600 47.430 1.00 0.32 SEGA C +ATOM 325 C2' DA A 16 70.670 79.570 48.230 1.00 0.32 SEGA C +ATOM 326 O3' DA A 16 68.490 80.610 47.640 1.00 0.32 SEGA O +ATOM 327 P DT A 17 67.830 80.880 49.060 1.00 0.21 SEGA P +ATOM 328 O1P DT A 17 66.550 81.580 48.840 1.00 0.21 SEGA O +ATOM 329 O2P DT A 17 68.820 81.490 49.970 1.00 0.21 SEGA O +ATOM 330 O5' DT A 17 67.550 79.390 49.560 1.00 0.21 SEGA O +ATOM 331 C5' DT A 17 66.680 78.540 48.810 1.00 0.21 SEGA C +ATOM 332 C4' DT A 17 66.360 77.230 49.530 1.00 0.21 SEGA C +ATOM 333 O4' DT A 17 67.480 76.330 49.510 1.00 0.21 SEGA O +ATOM 334 C1' DT A 17 67.860 76.000 50.830 1.00 0.21 SEGA C +ATOM 335 N1 DT A 17 69.350 75.930 50.940 1.00 0.21 SEGA N +ATOM 336 C6 DT A 17 70.120 77.080 50.900 1.00 0.21 SEGA C +ATOM 337 C5 DT A 17 71.470 77.040 51.060 1.00 0.21 SEGA C +ATOM 338 C7 DT A 17 72.260 78.330 51.060 1.00 0.21 SEGA C +ATOM 339 C4 DT A 17 72.150 75.760 51.260 1.00 0.21 SEGA C +ATOM 340 O4 DT A 17 73.360 75.620 51.460 1.00 0.21 SEGA O +ATOM 341 N3 DT A 17 71.330 74.660 51.230 1.00 0.21 SEGA N +ATOM 342 C2 DT A 17 69.970 74.670 51.060 1.00 0.21 SEGA C +ATOM 343 O2 DT A 17 69.350 73.610 51.040 1.00 0.21 SEGA O +ATOM 344 C3' DT A 17 65.940 77.450 50.990 1.00 0.21 SEGA C +ATOM 345 C2' DT A 17 67.230 77.090 51.720 1.00 0.21 SEGA C +ATOM 346 O3' DT A 17 64.800 76.640 51.280 1.00 0.21 SEGA O +ATOM 347 P DC A 18 64.290 76.350 52.770 1.00 0.25 SEGA P +ATOM 348 O1P DC A 18 62.850 76.050 52.710 1.00 0.25 SEGA O +ATOM 349 O2P DC A 18 64.770 77.370 53.720 1.00 0.25 SEGA O +ATOM 350 O5' DC A 18 65.050 74.990 53.060 1.00 0.25 SEGA O +ATOM 351 C5' DC A 18 64.800 73.860 52.250 1.00 0.25 SEGA C +ATOM 352 C4' DC A 18 65.280 72.560 52.880 1.00 0.25 SEGA C +ATOM 353 O4' DC A 18 66.700 72.500 52.870 1.00 0.25 SEGA O +ATOM 354 C1' DC A 18 67.190 72.410 54.190 1.00 0.25 SEGA C +ATOM 355 N1 DC A 18 68.380 73.300 54.340 1.00 0.25 SEGA N +ATOM 356 C6 DC A 18 68.250 74.670 54.280 1.00 0.25 SEGA C +ATOM 357 C5 DC A 18 69.330 75.470 54.400 1.00 0.25 SEGA C +ATOM 358 C4 DC A 18 70.590 74.840 54.590 1.00 0.25 SEGA C +ATOM 359 N4 DC A 18 71.670 75.560 54.680 1.00 0.25 SEGA N +ATOM 360 N3 DC A 18 70.740 73.530 54.630 1.00 0.25 SEGA N +ATOM 361 C2 DC A 18 69.650 72.740 54.510 1.00 0.25 SEGA C +ATOM 362 O2 DC A 18 69.820 71.520 54.580 1.00 0.25 SEGA O +ATOM 363 C3' DC A 18 64.780 72.390 54.310 1.00 0.25 SEGA C +ATOM 364 C2' DC A 18 66.020 72.800 55.100 1.00 0.25 SEGA C +ATOM 365 O3' DC A 18 64.310 71.060 54.510 1.00 0.25 SEGA O +ATOM 366 P DG A 19 63.970 70.480 55.960 1.00 0.30 SEGA P +ATOM 367 O1P DG A 19 62.970 69.400 55.840 1.00 0.30 SEGA O +ATOM 368 O2P DG A 19 63.740 71.590 56.900 1.00 0.30 SEGA O +ATOM 369 O5' DG A 19 65.380 69.830 56.300 1.00 0.30 SEGA O +ATOM 370 C5' DG A 19 65.930 68.820 55.460 1.00 0.30 SEGA C +ATOM 371 C4' DG A 19 66.990 67.980 56.180 1.00 0.30 SEGA C +ATOM 372 O4' DG A 19 68.240 68.670 56.300 1.00 0.30 SEGA O +ATOM 373 C1' DG A 19 68.510 68.960 57.660 1.00 0.30 SEGA C +ATOM 374 N9 DG A 19 68.980 70.360 57.770 1.00 0.30 SEGA N +ATOM 375 C8 DG A 19 68.240 71.520 57.760 1.00 0.30 SEGA C +ATOM 376 N7 DG A 19 68.940 72.620 57.830 1.00 0.30 SEGA N +ATOM 377 C5 DG A 19 70.260 72.160 57.900 1.00 0.30 SEGA C +ATOM 378 C6 DG A 19 71.510 72.870 58.010 1.00 0.30 SEGA C +ATOM 379 O6 DG A 19 71.710 74.080 58.050 1.00 0.30 SEGA O +ATOM 380 N1 DG A 19 72.610 72.040 58.100 1.00 0.30 SEGA N +ATOM 381 C2 DG A 19 72.530 70.690 58.080 1.00 0.30 SEGA C +ATOM 382 N2 DG A 19 73.650 70.030 58.200 1.00 0.30 SEGA N +ATOM 383 N3 DG A 19 71.410 69.980 57.970 1.00 0.30 SEGA N +ATOM 384 C4 DG A 19 70.290 70.780 57.870 1.00 0.30 SEGA C +ATOM 385 C3' DG A 19 66.540 67.570 57.580 1.00 0.30 SEGA C +ATOM 386 C2' DG A 19 67.220 68.660 58.420 1.00 0.30 SEGA C +ATOM 387 O3' DG A 19 66.910 66.210 57.790 1.00 0.30 SEGA O +ATOM 388 P DC A 20 67.080 65.570 59.240 1.00 0.29 SEGA P +ATOM 389 O1P DC A 20 66.950 64.090 59.120 1.00 0.29 SEGA O +ATOM 390 O2P DC A 20 66.200 66.270 60.200 1.00 0.29 SEGA O +ATOM 391 O5' DC A 20 68.580 65.930 59.570 1.00 0.29 SEGA O +ATOM 392 C5' DC A 20 69.640 65.450 58.740 1.00 0.29 SEGA C +ATOM 393 C4' DC A 20 71.000 65.510 59.440 1.00 0.29 SEGA C +ATOM 394 O4' DC A 20 71.450 66.860 59.520 1.00 0.29 SEGA O +ATOM 395 C1' DC A 20 71.650 67.220 60.870 1.00 0.29 SEGA C +ATOM 396 N1 DC A 20 71.190 68.630 61.060 1.00 0.29 SEGA N +ATOM 397 C6 DC A 20 69.860 68.950 60.920 1.00 0.29 SEGA C +ATOM 398 C5 DC A 20 69.450 70.240 61.040 1.00 0.29 SEGA C +ATOM 399 C4 DC A 20 70.450 71.220 61.270 1.00 0.29 SEGA C +ATOM 400 N4 DC A 20 70.130 72.480 61.310 1.00 0.29 SEGA N +ATOM 401 N3 DC A 20 71.720 70.940 61.430 1.00 0.29 SEGA N +ATOM 402 C2 DC A 20 72.120 69.640 61.310 1.00 0.29 SEGA C +ATOM 403 O2 DC A 20 73.310 69.400 61.490 1.00 0.29 SEGA O +ATOM 404 C3' DC A 20 70.910 64.930 60.860 1.00 0.29 SEGA C +ATOM 405 C2' DC A 20 70.850 66.200 61.690 1.00 0.29 SEGA C +ATOM 406 O3' DC A 20 72.010 64.070 61.110 1.00 0.29 SEGA O +ATOM 407 P DT A 21 72.370 63.510 62.550 1.00 0.17 SEGA P +ATOM 408 O1P DT A 21 73.060 62.210 62.390 1.00 0.17 SEGA O +ATOM 409 O2P DT A 21 71.180 63.590 63.430 1.00 0.17 SEGA O +ATOM 410 O5' DT A 21 73.420 64.600 63.040 1.00 0.17 SEGA O +ATOM 411 C5' DT A 21 74.620 64.800 62.300 1.00 0.17 SEGA C +ATOM 412 C4' DT A 21 75.660 65.660 63.050 1.00 0.17 SEGA C +ATOM 413 O4' DT A 21 75.250 67.020 63.030 1.00 0.17 SEGA O +ATOM 414 C1' DT A 21 75.100 67.490 64.360 1.00 0.17 SEGA C +ATOM 415 N1 DT A 21 73.950 68.430 64.450 1.00 0.17 SEGA N +ATOM 416 C6 DT A 21 72.650 67.970 64.370 1.00 0.17 SEGA C +ATOM 417 C5 DT A 21 71.600 68.810 64.530 1.00 0.17 SEGA C +ATOM 418 C7 DT A 21 70.190 68.270 64.470 1.00 0.17 SEGA C +ATOM 419 C4 DT A 21 71.810 70.240 64.750 1.00 0.17 SEGA C +ATOM 420 O4 DT A 21 70.920 71.060 64.920 1.00 0.17 SEGA O +ATOM 421 N3 DT A 21 73.130 70.630 64.770 1.00 0.17 SEGA N +ATOM 422 C2 DT A 21 74.220 69.800 64.630 1.00 0.17 SEGA C +ATOM 423 O2 DT A 21 75.360 70.260 64.710 1.00 0.17 SEGA O +ATOM 424 C3' DT A 21 75.830 65.210 64.510 1.00 0.17 SEGA C +ATOM 425 C2' DT A 21 74.920 66.220 65.190 1.00 0.17 SEGA C +ATOM 426 O3' DT A 21 77.200 65.230 64.900 1.00 0.17 SEGA O +ATOM 427 P DG A 22 77.680 65.360 66.420 1.00 0.26 SEGA P +ATOM 428 O1P DG A 22 79.060 64.850 66.550 1.00 0.26 SEGA O +ATOM 429 O2P DG A 22 76.630 64.880 67.350 1.00 0.26 SEGA O +ATOM 430 O5' DG A 22 77.740 66.940 66.530 1.00 0.26 SEGA O +ATOM 431 C5' DG A 22 78.670 67.700 65.770 1.00 0.26 SEGA C +ATOM 432 C4' DG A 22 79.370 68.770 66.610 1.00 0.26 SEGA C +ATOM 433 O4' DG A 22 78.520 69.900 66.780 1.00 0.26 SEGA O +ATOM 434 C1' DG A 22 77.940 69.880 68.070 1.00 0.26 SEGA C +ATOM 435 N9 DG A 22 76.450 69.860 68.010 1.00 0.26 SEGA N +ATOM 436 C8 DG A 22 75.580 68.790 67.980 1.00 0.26 SEGA C +ATOM 437 N7 DG A 22 74.310 69.090 68.100 1.00 0.26 SEGA N +ATOM 438 C5 DG A 22 74.340 70.510 68.100 1.00 0.26 SEGA C +ATOM 439 C6 DG A 22 73.290 71.490 68.110 1.00 0.26 SEGA C +ATOM 440 O6 DG A 22 72.080 71.310 68.070 1.00 0.26 SEGA O +ATOM 441 N1 DG A 22 73.750 72.790 68.170 1.00 0.26 SEGA N +ATOM 442 C2 DG A 22 75.050 73.130 68.170 1.00 0.26 SEGA C +ATOM 443 N2 DG A 22 75.340 74.400 68.240 1.00 0.26 SEGA N +ATOM 444 N3 DG A 22 76.060 72.270 68.120 1.00 0.26 SEGA N +ATOM 445 C4 DG A 22 75.640 70.970 68.080 1.00 0.26 SEGA C +ATOM 446 C3' DG A 22 79.790 68.300 68.020 1.00 0.26 SEGA C +ATOM 447 C2' DG A 22 78.530 68.680 68.820 1.00 0.26 SEGA C +ATOM 448 O3' DG A 22 81.030 68.910 68.370 1.00 0.26 SEGA O +ATOM 449 P DA A 23 81.440 69.380 69.840 1.00 0.29 SEGA P +ATOM 450 O1P DA A 23 82.890 69.660 69.860 1.00 0.29 SEGA O +ATOM 451 O2P DA A 23 80.900 68.510 70.920 1.00 0.29 SEGA O +ATOM 452 O5' DA A 23 80.710 70.770 70.000 1.00 0.29 SEGA O +ATOM 453 C5' DA A 23 80.940 71.820 69.060 1.00 0.29 SEGA C +ATOM 454 C4' DA A 23 80.540 73.180 69.620 1.00 0.29 SEGA C +ATOM 455 O4' DA A 23 79.130 73.320 69.670 1.00 0.29 SEGA O +ATOM 456 C1' DA A 23 78.700 73.440 71.020 1.00 0.29 SEGA C +ATOM 457 N9 DA A 23 77.540 72.550 71.230 1.00 0.29 SEGA N +ATOM 458 C8 DA A 23 77.510 71.180 71.240 1.00 0.29 SEGA C +ATOM 459 N7 DA A 23 76.330 70.650 71.400 1.00 0.29 SEGA N +ATOM 460 C5 DA A 23 75.510 71.790 71.480 1.00 0.29 SEGA C +ATOM 461 C6 DA A 23 74.130 72.000 71.610 1.00 0.29 SEGA C +ATOM 462 N6 DA A 23 73.250 71.020 71.710 1.00 0.29 SEGA N +ATOM 463 N1 DA A 23 73.610 73.220 71.640 1.00 0.29 SEGA N +ATOM 464 C2 DA A 23 74.440 74.260 71.570 1.00 0.29 SEGA C +ATOM 465 N3 DA A 23 75.770 74.220 71.470 1.00 0.29 SEGA N +ATOM 466 C4 DA A 23 76.240 72.950 71.400 1.00 0.29 SEGA C +ATOM 467 C3' DA A 23 81.090 73.390 71.040 1.00 0.29 SEGA C +ATOM 468 C2' DA A 23 79.880 73.030 71.890 1.00 0.29 SEGA C +ATOM 469 O3' DA A 23 81.520 74.720 71.180 1.00 0.29 SEGA O +ATOM 470 P DT A 24 81.970 75.330 72.570 1.00 0.20 SEGA P +ATOM 471 O1P DT A 24 82.970 76.380 72.270 1.00 0.20 SEGA O +ATOM 472 O2P DT A 24 82.320 74.240 73.510 1.00 0.20 SEGA O +ATOM 473 O5' DT A 24 80.650 76.030 73.090 1.00 0.20 SEGA O +ATOM 474 C5' DT A 24 80.120 77.160 72.400 1.00 0.20 SEGA C +ATOM 475 C4' DT A 24 79.000 77.820 73.200 1.00 0.20 SEGA C +ATOM 476 O4' DT A 24 77.860 76.970 73.150 1.00 0.20 SEGA O +ATOM 477 C1' DT A 24 77.360 76.780 74.460 1.00 0.20 SEGA C +ATOM 478 N1 DT A 24 76.860 75.380 74.580 1.00 0.20 SEGA N +ATOM 479 C6 DT A 24 77.750 74.320 74.570 1.00 0.20 SEGA C +ATOM 480 C5 DT A 24 77.320 73.050 74.770 1.00 0.20 SEGA C +ATOM 481 C7 DT A 24 78.340 71.930 74.830 1.00 0.20 SEGA C +ATOM 482 C4 DT A 24 75.910 72.760 74.950 1.00 0.20 SEGA C +ATOM 483 O4 DT A 24 75.420 71.640 75.120 1.00 0.20 SEGA O +ATOM 484 N3 DT A 24 75.080 73.860 74.920 1.00 0.20 SEGA N +ATOM 485 C2 DT A 24 75.490 75.170 74.760 1.00 0.20 SEGA C +ATOM 486 O2 DT A 24 74.660 76.070 74.810 1.00 0.20 SEGA O +ATOM 487 C3' DT A 24 79.390 78.100 74.660 1.00 0.20 SEGA C +ATOM 488 C2' DT A 24 78.540 77.070 75.390 1.00 0.20 SEGA C +ATOM 489 O3' DT A 24 79.170 79.460 74.990 1.00 0.20 SEGA O +ATOM 490 P DT A 25 79.140 80.010 76.500 1.00 0.21 SEGA P +ATOM 491 O1P DT A 25 79.510 81.440 76.510 1.00 0.21 SEGA O +ATOM 492 O2P DT A 25 79.830 79.080 77.420 1.00 0.21 SEGA O +ATOM 493 O5' DT A 25 77.580 79.880 76.800 1.00 0.21 SEGA O +ATOM 494 C5' DT A 25 76.620 80.520 75.960 1.00 0.21 SEGA C +ATOM 495 C4' DT A 25 75.210 80.460 76.570 1.00 0.21 SEGA C +ATOM 496 O4' DT A 25 74.710 79.130 76.530 1.00 0.21 SEGA O +ATOM 497 C1' DT A 25 74.440 78.680 77.850 1.00 0.21 SEGA C +ATOM 498 N1 DT A 25 74.820 77.240 77.980 1.00 0.21 SEGA N +ATOM 499 C6 DT A 25 76.140 76.850 78.050 1.00 0.21 SEGA C +ATOM 500 C5 DT A 25 76.490 75.540 78.160 1.00 0.21 SEGA C +ATOM 501 C7 DT A 25 77.950 75.150 78.230 1.00 0.21 SEGA C +ATOM 502 C4 DT A 25 75.470 74.500 78.200 1.00 0.21 SEGA C +ATOM 503 O4 DT A 25 75.700 73.300 78.290 1.00 0.21 SEGA O +ATOM 504 N3 DT A 25 74.170 74.960 78.110 1.00 0.21 SEGA N +ATOM 505 C2 DT A 25 73.790 76.280 77.990 1.00 0.21 SEGA C +ATOM 506 O2 DT A 25 72.600 76.570 77.910 1.00 0.21 SEGA O +ATOM 507 C3' DT A 25 75.230 80.940 78.030 1.00 0.21 SEGA C +ATOM 508 C2' DT A 25 75.240 79.610 78.770 1.00 0.21 SEGA C +ATOM 509 O3' DT A 25 74.110 81.780 78.290 1.00 0.21 SEGA O +ATOM 510 P DC A 26 73.690 82.230 79.760 1.00 0.19 SEGA P +ATOM 511 O1P DC A 26 73.120 83.590 79.700 1.00 0.19 SEGA O +ATOM 512 O2P DC A 26 74.820 82.000 80.690 1.00 0.19 SEGA O +ATOM 513 O5' DC A 26 72.550 81.170 80.090 1.00 0.19 SEGA O +ATOM 514 C5' DC A 26 71.390 81.080 79.270 1.00 0.19 SEGA C +ATOM 515 C4' DC A 26 70.300 80.210 79.910 1.00 0.19 SEGA C +ATOM 516 O4' DC A 26 70.660 78.830 79.870 1.00 0.19 SEGA O +ATOM 517 C1' DC A 26 70.720 78.310 81.190 1.00 0.19 SEGA C +ATOM 518 N1 DC A 26 71.890 77.390 81.290 1.00 0.19 SEGA N +ATOM 519 C6 DC A 26 73.170 77.880 81.190 1.00 0.19 SEGA C +ATOM 520 C5 DC A 26 74.240 77.050 81.280 1.00 0.19 SEGA C +ATOM 521 C4 DC A 26 73.960 75.670 81.460 1.00 0.19 SEGA C +ATOM 522 N4 DC A 26 74.960 74.840 81.540 1.00 0.19 SEGA N +ATOM 523 N3 DC A 26 72.750 75.170 81.550 1.00 0.19 SEGA N +ATOM 524 C2 DC A 26 71.690 76.010 81.450 1.00 0.19 SEGA C +ATOM 525 O2 DC A 26 70.560 75.510 81.520 1.00 0.19 SEGA O +ATOM 526 C3' DC A 26 70.050 80.610 81.370 1.00 0.19 SEGA C +ATOM 527 C2' DC A 26 70.850 79.540 82.100 1.00 0.19 SEGA C +ATOM 528 O3' DC A 26 68.660 80.610 81.640 1.00 0.19 SEGA O +ATOM 529 P DC A 27 68.070 80.760 83.110 1.00 0.20 SEGA P +ATOM 530 O1P DC A 27 66.810 81.520 83.010 1.00 0.20 SEGA O +ATOM 531 O2P DC A 27 69.120 81.240 84.030 1.00 0.20 SEGA O +ATOM 532 O5' DC A 27 67.730 79.250 83.460 1.00 0.20 SEGA O +ATOM 533 C5' DC A 27 66.860 78.500 82.620 1.00 0.20 SEGA C +ATOM 534 C4' DC A 27 66.470 77.140 83.220 1.00 0.20 SEGA C +ATOM 535 O4' DC A 27 67.580 76.250 83.210 1.00 0.20 SEGA O +ATOM 536 C1' DC A 27 67.920 75.860 84.530 1.00 0.20 SEGA C +ATOM 537 N1 DC A 27 69.400 75.850 84.700 1.00 0.20 SEGA N +ATOM 538 C6 DC A 27 70.120 77.020 84.600 1.00 0.20 SEGA C +ATOM 539 C5 DC A 27 71.460 77.010 84.800 1.00 0.20 SEGA C +ATOM 540 C4 DC A 27 72.070 75.770 85.100 1.00 0.20 SEGA C +ATOM 541 N4 DC A 27 73.350 75.690 85.290 1.00 0.20 SEGA N +ATOM 542 N3 DC A 27 71.400 74.640 85.180 1.00 0.20 SEGA N +ATOM 543 C2 DC A 27 70.060 74.650 84.990 1.00 0.20 SEGA C +ATOM 544 O2 DC A 27 69.460 73.590 85.110 1.00 0.20 SEGA O +ATOM 545 C3' DC A 27 65.990 77.300 84.670 1.00 0.20 SEGA C +ATOM 546 C2' DC A 27 67.240 76.890 85.440 1.00 0.20 SEGA C +ATOM 547 O3' DC A 27 64.830 76.520 84.950 1.00 0.20 SEGA O +ATOM 548 P DT A 28 64.260 76.370 86.440 1.00 0.27 SEGA P +ATOM 549 O1P DT A 28 62.800 76.160 86.360 1.00 0.27 SEGA O +ATOM 550 O2P DT A 28 64.770 77.490 87.270 1.00 0.27 SEGA O +ATOM 551 O5' DT A 28 64.950 75.000 86.870 1.00 0.27 SEGA O +ATOM 552 C5' DT A 28 64.760 73.840 86.060 1.00 0.27 SEGA C +ATOM 553 C4' DT A 28 65.190 72.510 86.680 1.00 0.27 SEGA C +ATOM 554 O4' DT A 28 66.610 72.390 86.700 1.00 0.27 SEGA O +ATOM 555 C1' DT A 28 67.070 72.320 88.040 1.00 0.27 SEGA C +ATOM 556 N1 DT A 28 68.280 73.190 88.190 1.00 0.27 SEGA N +ATOM 557 C6 DT A 28 68.180 74.570 88.160 1.00 0.27 SEGA C +ATOM 558 C5 DT A 28 69.260 75.370 88.360 1.00 0.27 SEGA C +ATOM 559 C7 DT A 28 69.090 76.880 88.400 1.00 0.27 SEGA C +ATOM 560 C4 DT A 28 70.580 74.780 88.570 1.00 0.27 SEGA C +ATOM 561 O4 DT A 28 71.620 75.400 88.810 1.00 0.27 SEGA O +ATOM 562 N3 DT A 28 70.620 73.410 88.520 1.00 0.27 SEGA N +ATOM 563 C2 DT A 28 69.530 72.580 88.360 1.00 0.27 SEGA C +ATOM 564 O2 DT A 28 69.690 71.360 88.450 1.00 0.27 SEGA O +ATOM 565 C3' DT A 28 64.650 72.320 88.100 1.00 0.27 SEGA C +ATOM 566 C2' DT A 28 65.880 72.730 88.910 1.00 0.27 SEGA C +ATOM 567 O3' DT A 28 64.220 70.970 88.250 1.00 0.27 SEGA O +ATOM 568 P DT A 29 63.890 70.310 89.660 1.00 0.19 SEGA P +ATOM 569 O1P DT A 29 63.010 69.130 89.460 1.00 0.19 SEGA O +ATOM 570 O2P DT A 29 63.520 71.320 90.670 1.00 0.19 SEGA O +ATOM 571 O5' DT A 29 65.310 69.750 90.070 1.00 0.19 SEGA O +ATOM 572 C5' DT A 29 65.930 68.740 89.290 1.00 0.19 SEGA C +ATOM 573 C4' DT A 29 67.070 68.090 90.070 1.00 0.19 SEGA C +ATOM 574 O4' DT A 29 68.160 68.990 90.120 1.00 0.19 SEGA O +ATOM 575 C1' DT A 29 68.610 69.120 91.450 1.00 0.19 SEGA C +ATOM 576 N1 DT A 29 69.050 70.530 91.630 1.00 0.19 SEGA N +ATOM 577 C6 DT A 29 68.140 71.570 91.590 1.00 0.19 SEGA C +ATOM 578 C5 DT A 29 68.540 72.860 91.680 1.00 0.19 SEGA C +ATOM 579 C7 DT A 29 67.500 73.970 91.650 1.00 0.19 SEGA C +ATOM 580 C4 DT A 29 69.960 73.180 91.800 1.00 0.19 SEGA C +ATOM 581 O4 DT A 29 70.450 74.310 91.880 1.00 0.19 SEGA O +ATOM 582 N3 DT A 29 70.800 72.100 91.830 1.00 0.19 SEGA N +ATOM 583 C2 DT A 29 70.420 70.780 91.760 1.00 0.19 SEGA C +ATOM 584 O2 DT A 29 71.280 69.900 91.850 1.00 0.19 SEGA O +ATOM 585 C3' DT A 29 66.640 67.710 91.500 1.00 0.19 SEGA C +ATOM 586 C2' DT A 29 67.420 68.730 92.340 1.00 0.19 SEGA C +ATOM 587 O3' DT A 29 66.920 66.340 91.740 1.00 0.19 SEGA O +ATOM 588 P DG A 30 66.870 65.680 93.200 1.00 0.16 SEGA P +ATOM 589 O1P DG A 30 66.590 64.240 93.030 1.00 0.16 SEGA O +ATOM 590 O2P DG A 30 66.020 66.490 94.080 1.00 0.16 SEGA O +ATOM 591 O5' DG A 30 68.390 65.870 93.640 1.00 0.16 SEGA O +ATOM 592 C5' DG A 30 69.440 65.340 92.840 1.00 0.16 SEGA C +ATOM 593 C4' DG A 30 70.790 65.480 93.540 1.00 0.16 SEGA C +ATOM 594 O4' DG A 30 71.220 66.840 93.540 1.00 0.16 SEGA O +ATOM 595 C1' DG A 30 71.500 67.260 94.860 1.00 0.16 SEGA C +ATOM 596 N9 DG A 30 71.080 68.680 95.020 1.00 0.16 SEGA N +ATOM 597 C8 DG A 30 69.810 69.200 95.130 1.00 0.16 SEGA C +ATOM 598 N7 DG A 30 69.760 70.490 95.310 1.00 0.16 SEGA N +ATOM 599 C5 DG A 30 71.120 70.860 95.290 1.00 0.16 SEGA C +ATOM 600 C6 DG A 30 71.750 72.140 95.450 1.00 0.16 SEGA C +ATOM 601 O6 DG A 30 71.240 73.240 95.660 1.00 0.16 SEGA O +ATOM 602 N1 DG A 30 73.130 72.090 95.390 1.00 0.16 SEGA N +ATOM 603 C2 DG A 30 73.830 70.940 95.240 1.00 0.16 SEGA C +ATOM 604 N2 DG A 30 75.130 71.030 95.280 1.00 0.16 SEGA N +ATOM 605 N3 DG A 30 73.300 69.730 95.120 1.00 0.16 SEGA N +ATOM 606 C4 DG A 30 71.930 69.760 95.130 1.00 0.16 SEGA C +ATOM 607 C3' DG A 30 70.740 64.980 94.990 1.00 0.16 SEGA C +ATOM 608 C2' DG A 30 70.710 66.300 95.750 1.00 0.16 SEGA C +ATOM 609 O3' DG A 30 71.860 64.130 95.200 1.00 0.16 SEGA O +ATOM 610 P DG A 31 72.360 63.680 96.650 1.00 0.34 SEGA P +ATOM 611 O1P DG A 31 73.040 62.380 96.520 1.00 0.34 SEGA O +ATOM 612 O2P DG A 31 71.260 63.800 97.620 1.00 0.34 SEGA O +ATOM 613 O5' DG A 31 73.460 64.780 96.990 1.00 0.34 SEGA O +ATOM 614 C5' DG A 31 74.610 64.920 96.160 1.00 0.34 SEGA C +ATOM 615 C4' DG A 31 75.750 65.700 96.830 1.00 0.34 SEGA C +ATOM 616 O4' DG A 31 75.430 67.080 96.900 1.00 0.34 SEGA O +ATOM 617 C1' DG A 31 75.270 67.480 98.250 1.00 0.34 SEGA C +ATOM 618 N9 DG A 31 74.060 68.330 98.380 1.00 0.34 SEGA N +ATOM 619 C8 DG A 31 72.740 67.950 98.420 1.00 0.34 SEGA C +ATOM 620 N7 DG A 31 71.890 68.930 98.570 1.00 0.34 SEGA N +ATOM 621 C5 DG A 31 72.730 70.060 98.600 1.00 0.34 SEGA C +ATOM 622 C6 DG A 31 72.440 71.460 98.730 1.00 0.34 SEGA C +ATOM 623 O6 DG A 31 71.340 72.020 98.830 1.00 0.34 SEGA O +ATOM 624 N1 DG A 31 73.560 72.270 98.740 1.00 0.34 SEGA N +ATOM 625 C2 DG A 31 74.820 71.800 98.640 1.00 0.34 SEGA C +ATOM 626 N2 DG A 31 75.780 72.680 98.720 1.00 0.34 SEGA N +ATOM 627 N3 DG A 31 75.150 70.520 98.540 1.00 0.34 SEGA N +ATOM 628 C4 DG A 31 74.060 69.690 98.500 1.00 0.34 SEGA C +ATOM 629 C3' DG A 31 76.040 65.200 98.260 1.00 0.34 SEGA C +ATOM 630 C2' DG A 31 75.220 66.200 99.070 1.00 0.34 SEGA C +ATOM 631 O3' DG A 31 77.460 65.190 98.470 1.00 0.34 SEGA O +ATOM 632 P DA A 32 78.150 65.180 99.920 1.00 0.16 SEGA P +ATOM 633 O1P DA A 32 79.560 64.760 99.750 1.00 0.16 SEGA O +ATOM 634 O2P DA A 32 77.300 64.410 100.850 1.00 0.16 SEGA O +ATOM 635 O5' DA A 32 78.150 66.730 100.270 1.00 0.16 SEGA O +ATOM 636 C5' DA A 32 78.850 67.650 99.450 1.00 0.16 SEGA C +ATOM 637 C4' DA A 32 79.420 68.850 100.220 1.00 0.16 SEGA C +ATOM 638 O4' DA A 32 78.450 69.880 100.320 1.00 0.16 SEGA O +ATOM 639 C1' DA A 32 78.020 70.020 101.660 1.00 0.16 SEGA C +ATOM 640 N9 DA A 32 76.540 69.990 101.710 1.00 0.16 SEGA N +ATOM 641 C8 DA A 32 75.700 68.910 101.610 1.00 0.16 SEGA C +ATOM 642 N7 DA A 32 74.440 69.190 101.760 1.00 0.16 SEGA N +ATOM 643 C5 DA A 32 74.450 70.580 101.920 1.00 0.16 SEGA C +ATOM 644 C6 DA A 32 73.450 71.560 102.090 1.00 0.16 SEGA C +ATOM 645 N6 DA A 32 72.160 71.300 102.100 1.00 0.16 SEGA N +ATOM 646 N1 DA A 32 73.760 72.850 102.230 1.00 0.16 SEGA N +ATOM 647 C2 DA A 32 75.040 73.180 102.180 1.00 0.16 SEGA C +ATOM 648 N3 DA A 32 76.100 72.390 102.050 1.00 0.16 SEGA N +ATOM 649 C4 DA A 32 75.720 71.080 101.900 1.00 0.16 SEGA C +ATOM 650 C3' DA A 32 79.900 68.490 101.640 1.00 0.16 SEGA C +ATOM 651 C2' DA A 32 78.640 68.850 102.430 1.00 0.16 SEGA C +ATOM 652 O3' DA A 32 81.100 69.190 101.930 1.00 0.16 SEGA O +ATOM 653 P DC A 33 81.600 69.530 103.420 1.00 0.22 SEGA P +ATOM 654 O1P DC A 33 83.070 69.760 103.420 1.00 0.22 SEGA O +ATOM 655 O2P DC A 33 81.030 68.580 104.390 1.00 0.22 SEGA O +ATOM 656 O5' DC A 33 80.910 70.950 103.670 1.00 0.22 SEGA O +ATOM 657 C5' DC A 33 81.090 71.990 102.720 1.00 0.22 SEGA C +ATOM 658 C4' DC A 33 80.470 73.350 103.100 1.00 0.22 SEGA C +ATOM 659 O4' DC A 33 79.060 73.260 103.260 1.00 0.22 SEGA O +ATOM 660 C1' DC A 33 78.700 73.520 104.610 1.00 0.22 SEGA C +ATOM 661 N1 DC A 33 77.600 72.600 105.020 1.00 0.22 SEGA N +ATOM 662 C6 DC A 33 77.750 71.240 104.990 1.00 0.22 SEGA C +ATOM 663 C5 DC A 33 76.670 70.430 105.150 1.00 0.22 SEGA C +ATOM 664 C4 DC A 33 75.410 71.050 105.360 1.00 0.22 SEGA C +ATOM 665 N4 DC A 33 74.330 70.330 105.450 1.00 0.22 SEGA N +ATOM 666 N3 DC A 33 75.260 72.350 105.500 1.00 0.22 SEGA N +ATOM 667 C2 DC A 33 76.340 73.150 105.310 1.00 0.22 SEGA C +ATOM 668 O2 DC A 33 76.180 74.360 105.440 1.00 0.22 SEGA O +ATOM 669 C3' DC A 33 80.980 73.980 104.400 1.00 0.22 SEGA C +ATOM 670 C2' DC A 33 79.990 73.410 105.410 1.00 0.22 SEGA C +ATOM 671 O3' DC A 33 80.870 75.400 104.320 1.00 0.22 SEGA O +ATOM 672 O5' DG B 34 66.070 75.470 108.080 1.00 0.61 SEGB O +ATOM 673 C5' DG B 34 66.150 76.830 108.480 1.00 0.61 SEGB C +ATOM 674 C4' DG B 34 67.100 77.730 107.660 1.00 0.61 SEGB C +ATOM 675 O4' DG B 34 68.400 77.140 107.530 1.00 0.61 SEGB O +ATOM 676 C1' DG B 34 68.600 76.730 106.170 1.00 0.61 SEGB C +ATOM 677 N9 DG B 34 69.050 75.320 106.100 1.00 0.61 SEGB N +ATOM 678 C8 DG B 34 68.310 74.170 106.180 1.00 0.61 SEGB C +ATOM 679 N7 DG B 34 69.000 73.060 106.070 1.00 0.61 SEGB N +ATOM 680 C5 DG B 34 70.310 73.520 105.840 1.00 0.61 SEGB C +ATOM 681 C6 DG B 34 71.550 72.820 105.610 1.00 0.61 SEGB C +ATOM 682 O6 DG B 34 71.760 71.610 105.530 1.00 0.61 SEGB O +ATOM 683 N1 DG B 34 72.640 73.660 105.490 1.00 0.61 SEGB N +ATOM 684 C2 DG B 34 72.570 75.010 105.590 1.00 0.61 SEGB C +ATOM 685 N2 DG B 34 73.680 75.680 105.510 1.00 0.61 SEGB N +ATOM 686 N3 DG B 34 71.450 75.700 105.830 1.00 0.61 SEGB N +ATOM 687 C4 DG B 34 70.350 74.900 105.920 1.00 0.61 SEGB C +ATOM 688 C3' DG B 34 66.610 78.050 106.240 1.00 0.61 SEGB C +ATOM 689 C2' DG B 34 67.270 76.940 105.450 1.00 0.61 SEGB C +ATOM 690 O3' DG B 34 67.040 79.370 105.930 1.00 0.61 SEGB O +ATOM 691 P DT B 35 67.070 79.970 104.440 1.00 0.27 SEGB P +ATOM 692 O1P DT B 35 66.940 81.430 104.570 1.00 0.27 SEGB O +ATOM 693 O2P DT B 35 66.100 79.230 103.610 1.00 0.27 SEGB O +ATOM 694 O5' DT B 35 68.570 79.650 104.010 1.00 0.27 SEGB O +ATOM 695 C5' DT B 35 69.640 80.270 104.730 1.00 0.27 SEGB C +ATOM 696 C4' DT B 35 70.990 80.290 104.020 1.00 0.27 SEGB C +ATOM 697 O4' DT B 35 71.520 78.980 103.930 1.00 0.27 SEGB O +ATOM 698 C1' DT B 35 71.620 78.610 102.570 1.00 0.27 SEGB C +ATOM 699 N1 DT B 35 71.180 77.190 102.440 1.00 0.27 SEGB N +ATOM 700 C6 DT B 35 69.840 76.850 102.460 1.00 0.27 SEGB C +ATOM 701 C5 DT B 35 69.450 75.550 102.410 1.00 0.27 SEGB C +ATOM 702 C7 DT B 35 67.970 75.210 102.390 1.00 0.27 SEGB C +ATOM 703 C4 DT B 35 70.440 74.480 102.380 1.00 0.27 SEGB C +ATOM 704 O4 DT B 35 70.210 73.280 102.430 1.00 0.27 SEGB O +ATOM 705 N3 DT B 35 71.750 74.910 102.340 1.00 0.27 SEGB N +ATOM 706 C2 DT B 35 72.180 76.210 102.400 1.00 0.27 SEGB C +ATOM 707 O2 DT B 35 73.390 76.450 102.450 1.00 0.27 SEGB O +ATOM 708 C3' DT B 35 70.920 80.880 102.600 1.00 0.27 SEGB C +ATOM 709 C2' DT B 35 70.810 79.620 101.760 1.00 0.27 SEGB C +ATOM 710 O3' DT B 35 72.080 81.670 102.420 1.00 0.27 SEGB O +ATOM 711 P DC B 36 72.580 82.180 100.990 1.00 0.51 SEGB P +ATOM 712 O1P DC B 36 73.400 83.390 101.180 1.00 0.51 SEGB O +ATOM 713 O2P DC B 36 71.450 82.200 100.040 1.00 0.51 SEGB O +ATOM 714 O5' DC B 36 73.560 80.980 100.620 1.00 0.51 SEGB O +ATOM 715 C5' DC B 36 74.680 80.720 101.440 1.00 0.51 SEGB C +ATOM 716 C4' DC B 36 75.830 80.010 100.720 1.00 0.51 SEGB C +ATOM 717 O4' DC B 36 75.600 78.610 100.610 1.00 0.51 SEGB O +ATOM 718 C1' DC B 36 75.370 78.260 99.250 1.00 0.51 SEGB C +ATOM 719 N1 DC B 36 74.160 77.380 99.170 1.00 0.51 SEGB N +ATOM 720 C6 DC B 36 72.890 77.890 99.130 1.00 0.51 SEGB C +ATOM 721 C5 DC B 36 71.830 77.050 99.040 1.00 0.51 SEGB C +ATOM 722 C4 DC B 36 72.090 75.660 99.040 1.00 0.51 SEGB C +ATOM 723 N4 DC B 36 71.100 74.820 99.010 1.00 0.51 SEGB N +ATOM 724 N3 DC B 36 73.300 75.150 99.150 1.00 0.51 SEGB N +ATOM 725 C2 DC B 36 74.360 75.990 99.220 1.00 0.51 SEGB C +ATOM 726 O2 DC B 36 75.480 75.500 99.340 1.00 0.51 SEGB O +ATOM 727 C3' DC B 36 76.110 80.540 99.320 1.00 0.51 SEGB C +ATOM 728 C2' DC B 36 75.300 79.570 98.460 1.00 0.51 SEGB C +ATOM 729 O3' DC B 36 77.520 80.510 99.130 1.00 0.51 SEGB O +ATOM 730 P DC B 37 78.190 80.760 97.700 1.00 0.41 SEGB P +ATOM 731 O1P DC B 37 79.560 81.260 97.920 1.00 0.41 SEGB O +ATOM 732 O2P DC B 37 77.270 81.490 96.810 1.00 0.41 SEGB O +ATOM 733 O5' DC B 37 78.290 79.240 97.230 1.00 0.41 SEGB O +ATOM 734 C5' DC B 37 79.030 78.310 98.010 1.00 0.41 SEGB C +ATOM 735 C4' DC B 37 79.380 77.030 97.270 1.00 0.41 SEGB C +ATOM 736 O4' DC B 37 78.270 76.150 97.170 1.00 0.41 SEGB O +ATOM 737 C1' DC B 37 77.990 75.910 95.790 1.00 0.41 SEGB C +ATOM 738 N1 DC B 37 76.500 75.930 95.620 1.00 0.41 SEGB N +ATOM 739 C6 DC B 37 75.790 77.100 95.580 1.00 0.41 SEGB C +ATOM 740 C5 DC B 37 74.440 77.070 95.450 1.00 0.41 SEGB C +ATOM 741 C4 DC B 37 73.820 75.800 95.400 1.00 0.41 SEGB C +ATOM 742 N4 DC B 37 72.530 75.720 95.270 1.00 0.41 SEGB N +ATOM 743 N3 DC B 37 74.470 74.660 95.530 1.00 0.41 SEGB N +ATOM 744 C2 DC B 37 75.820 74.700 95.610 1.00 0.41 SEGB C +ATOM 745 O2 DC B 37 76.410 73.620 95.700 1.00 0.41 SEGB O +ATOM 746 C3' DC B 37 79.950 77.300 95.880 1.00 0.41 SEGB C +ATOM 747 C2' DC B 37 78.750 76.980 95.000 1.00 0.41 SEGB C +ATOM 748 O3' DC B 37 81.080 76.470 95.790 1.00 0.41 SEGB O +ATOM 749 P DA B 38 81.850 76.150 94.440 1.00 0.20 SEGB P +ATOM 750 O1P DA B 38 83.230 75.840 94.870 1.00 0.20 SEGB O +ATOM 751 O2P DA B 38 81.620 77.220 93.440 1.00 0.20 SEGB O +ATOM 752 O5' DA B 38 81.100 74.830 93.990 1.00 0.20 SEGB O +ATOM 753 C5' DA B 38 81.090 73.690 94.830 1.00 0.20 SEGB C +ATOM 754 C4' DA B 38 80.510 72.470 94.140 1.00 0.20 SEGB C +ATOM 755 O4' DA B 38 79.100 72.560 94.000 1.00 0.20 SEGB O +ATOM 756 C1' DA B 38 78.730 72.350 92.650 1.00 0.20 SEGB C +ATOM 757 N9 DA B 38 77.590 73.260 92.380 1.00 0.20 SEGB N +ATOM 758 C8 DA B 38 77.590 74.630 92.350 1.00 0.20 SEGB C +ATOM 759 N7 DA B 38 76.400 75.170 92.240 1.00 0.20 SEGB N +ATOM 760 C5 DA B 38 75.560 74.050 92.170 1.00 0.20 SEGB C +ATOM 761 C6 DA B 38 74.160 73.860 92.050 1.00 0.20 SEGB C +ATOM 762 N6 DA B 38 73.280 74.840 91.970 1.00 0.20 SEGB N +ATOM 763 N1 DA B 38 73.630 72.640 92.020 1.00 0.20 SEGB N +ATOM 764 C2 DA B 38 74.450 71.600 92.070 1.00 0.20 SEGB C 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0.22 SEGB C +ATOM 782 C6 DA B 39 74.440 72.980 88.610 1.00 0.22 SEGB C +ATOM 783 N6 DA B 39 74.240 74.280 88.470 1.00 0.22 SEGB N +ATOM 784 N1 DA B 39 73.310 72.260 88.660 1.00 0.22 SEGB N +ATOM 785 C2 DA B 39 73.410 70.950 88.790 1.00 0.22 SEGB C +ATOM 786 N3 DA B 39 74.520 70.220 88.880 1.00 0.22 SEGB N +ATOM 787 C4 DA B 39 75.650 71.000 88.830 1.00 0.22 SEGB C +ATOM 788 C3' DA B 39 79.280 67.690 89.220 1.00 0.22 SEGB C +ATOM 789 C2' DA B 39 78.620 68.760 88.350 1.00 0.22 SEGB C +ATOM 790 O3' DA B 39 78.800 66.360 89.070 1.00 0.22 SEGB O +ATOM 791 P DG B 40 78.880 65.570 87.690 1.00 0.21 SEGB P +ATOM 792 O1P DG B 40 79.010 64.130 88.030 1.00 0.21 SEGB O +ATOM 793 O2P DG B 40 79.900 66.180 86.820 1.00 0.21 SEGB O +ATOM 794 O5' DG B 40 77.420 65.860 87.130 1.00 0.21 SEGB O +ATOM 795 C5' DG B 40 76.280 65.450 87.890 1.00 0.21 SEGB C +ATOM 796 C4' DG B 40 74.970 65.520 87.120 1.00 0.21 SEGB C +ATOM 797 O4' DG B 40 74.500 66.860 87.070 1.00 0.21 SEGB O +ATOM 798 C1' DG B 40 74.310 67.230 85.720 1.00 0.21 SEGB C +ATOM 799 N9 DG B 40 74.740 68.640 85.580 1.00 0.21 SEGB N +ATOM 800 C8 DG B 40 76.020 69.130 85.600 1.00 0.21 SEGB C +ATOM 801 N7 DG B 40 76.110 70.430 85.480 1.00 0.21 SEGB N +ATOM 802 C5 DG B 40 74.760 70.820 85.390 1.00 0.21 SEGB C +ATOM 803 C6 DG B 40 74.160 72.120 85.280 1.00 0.21 SEGB C +ATOM 804 O6 DG B 40 74.700 73.220 85.210 1.00 0.21 SEGB O +ATOM 805 N1 DG B 40 72.770 72.090 85.260 1.00 0.21 SEGB N +ATOM 806 C2 DG B 40 72.040 70.950 85.350 1.00 0.21 SEGB C +ATOM 807 N2 DG B 40 70.750 71.080 85.310 1.00 0.21 SEGB N +ATOM 808 N3 DG B 40 72.550 69.730 85.440 1.00 0.21 SEGB N +ATOM 809 C4 DG B 40 73.920 69.730 85.460 1.00 0.21 SEGB C +ATOM 810 C3' DG B 40 75.100 64.970 85.700 1.00 0.21 SEGB C +ATOM 811 C2' DG B 40 75.160 66.270 84.900 1.00 0.21 SEGB C +ATOM 812 O3' DG B 40 74.000 64.110 85.450 1.00 0.21 SEGB O +ATOM 813 P DG B 41 73.630 63.620 83.980 1.00 0.30 SEGB P +ATOM 814 O1P DG B 41 72.970 62.300 84.120 1.00 0.30 SEGB O +ATOM 815 O2P DG B 41 74.830 63.710 83.140 1.00 0.30 SEGB O +ATOM 816 O5' DG B 41 72.550 64.710 83.580 1.00 0.30 SEGB O +ATOM 817 C5' DG B 41 71.370 64.840 84.350 1.00 0.30 SEGB C +ATOM 818 C4' DG B 41 70.280 65.640 83.630 1.00 0.30 SEGB C +ATOM 819 O4' DG B 41 70.590 67.030 83.620 1.00 0.30 SEGB O +ATOM 820 C1' DG B 41 70.740 67.470 82.280 1.00 0.30 SEGB C +ATOM 821 N9 DG B 41 71.930 68.350 82.170 1.00 0.30 SEGB N +ATOM 822 C8 DG B 41 73.260 67.990 82.130 1.00 0.30 SEGB C +ATOM 823 N7 DG B 41 74.090 69.000 82.020 1.00 0.30 SEGB N +ATOM 824 C5 DG B 41 73.230 70.110 81.980 1.00 0.30 SEGB C +ATOM 825 C6 DG B 41 73.510 71.520 81.890 1.00 0.30 SEGB C +ATOM 826 O6 DG B 41 74.590 72.090 81.820 1.00 0.30 SEGB O +ATOM 827 N1 DG B 41 72.380 72.300 81.880 1.00 0.30 SEGB N +ATOM 828 C2 DG B 41 71.120 71.810 81.970 1.00 0.30 SEGB C +ATOM 829 N2 DG B 41 70.140 72.680 81.980 1.00 0.30 SEGB N +ATOM 830 N3 DG B 41 70.810 70.520 82.050 1.00 0.30 SEGB N +ATOM 831 C4 DG B 41 71.910 69.720 82.060 1.00 0.30 SEGB C +ATOM 832 C3' DG B 41 70.090 65.150 82.200 1.00 0.30 SEGB C +ATOM 833 C2' DG B 41 70.870 66.210 81.420 1.00 0.30 SEGB C +ATOM 834 O3' DG B 41 68.700 65.020 81.930 1.00 0.30 SEGB O +ATOM 835 P DA B 42 68.110 64.900 80.460 1.00 0.19 SEGB P +ATOM 836 O1P DA B 42 66.800 64.250 80.540 1.00 0.19 SEGB O +ATOM 837 O2P DA B 42 69.140 64.320 79.570 1.00 0.19 SEGB O +ATOM 838 O5' DA B 42 67.890 66.440 80.120 1.00 0.19 SEGB O +ATOM 839 C5' DA B 42 67.050 67.230 80.970 1.00 0.19 SEGB C +ATOM 840 C4' DA B 42 66.610 68.560 80.370 1.00 0.19 SEGB C +ATOM 841 O4' DA B 42 67.680 69.500 80.340 1.00 0.19 SEGB O +ATOM 842 C1' DA B 42 67.950 69.880 79.000 1.00 0.19 SEGB C +ATOM 843 N9 DA B 42 69.420 69.910 78.820 1.00 0.19 SEGB N +ATOM 844 C8 DA B 42 70.280 68.840 78.790 1.00 0.19 SEGB C +ATOM 845 N7 DA B 42 71.540 69.150 78.650 1.00 0.19 SEGB N +ATOM 846 C5 DA B 42 71.490 70.550 78.590 1.00 0.19 SEGB C +ATOM 847 C6 DA B 42 72.460 71.560 78.480 1.00 0.19 SEGB C +ATOM 848 N6 DA B 42 73.750 71.330 78.350 1.00 0.19 SEGB N +ATOM 849 N1 DA B 42 72.140 72.850 78.470 1.00 0.19 SEGB N +ATOM 850 C2 DA B 42 70.850 73.160 78.570 1.00 0.19 SEGB C +ATOM 851 N3 DA B 42 69.820 72.330 78.680 1.00 0.19 SEGB N +ATOM 852 C4 DA B 42 70.210 71.020 78.700 1.00 0.19 SEGB C +ATOM 853 C3' DA B 42 66.070 68.390 78.950 1.00 0.19 SEGB C +ATOM 854 C2' DA B 42 67.280 68.820 78.120 1.00 0.19 SEGB C +ATOM 855 O3' DA B 42 64.900 69.190 78.810 1.00 0.19 SEGB O +ATOM 856 P DA B 43 64.210 69.460 77.410 1.00 0.36 SEGB P +ATOM 857 O1P DA B 43 62.800 69.810 77.660 1.00 0.36 SEGB O +ATOM 858 O2P DA B 43 64.510 68.330 76.510 1.00 0.36 SEGB O +ATOM 859 O5' DA B 43 64.980 70.770 76.920 1.00 0.36 SEGB O +ATOM 860 C5' DA B 43 64.910 71.950 77.720 1.00 0.36 SEGB C +ATOM 861 C4' DA B 43 65.310 73.230 77.000 1.00 0.36 SEGB C +ATOM 862 O4' DA B 43 66.730 73.360 76.930 1.00 0.36 SEGB O +ATOM 863 C1' DA B 43 67.140 73.410 75.580 1.00 0.36 SEGB C +ATOM 864 N9 DA B 43 68.320 72.530 75.430 1.00 0.36 SEGB N +ATOM 865 C8 DA B 43 68.370 71.150 75.410 1.00 0.36 SEGB C +ATOM 866 N7 DA B 43 69.570 70.650 75.260 1.00 0.36 SEGB N +ATOM 867 C5 DA B 43 70.370 71.800 75.200 1.00 0.36 SEGB C +ATOM 868 C6 DA B 43 71.750 72.050 75.070 1.00 0.36 SEGB C +ATOM 869 N6 DA B 43 72.660 71.110 74.940 1.00 0.36 SEGB N +ATOM 870 N1 DA B 43 72.250 73.290 75.050 1.00 0.36 SEGB N +ATOM 871 C2 DA B 43 71.390 74.300 75.150 1.00 0.36 SEGB C +ATOM 872 N3 DA B 43 70.070 74.230 75.270 1.00 0.36 SEGB N +ATOM 873 C4 DA B 43 69.620 72.950 75.300 1.00 0.36 SEGB C +ATOM 874 C3' DA B 43 64.720 73.300 75.600 1.00 0.36 SEGB C +ATOM 875 C2' DA B 43 65.940 72.920 74.760 1.00 0.36 SEGB C +ATOM 876 O3' DA B 43 64.140 74.580 75.380 1.00 0.36 SEGB O +ATOM 877 P DT B 44 63.780 75.130 73.920 1.00 0.22 SEGB P +ATOM 878 O1P DT B 44 62.700 76.140 74.070 1.00 0.22 SEGB O +ATOM 879 O2P DT B 44 63.590 73.980 73.010 1.00 0.22 SEGB O +ATOM 880 O5' DT B 44 65.130 75.870 73.550 1.00 0.22 SEGB O +ATOM 881 C5' DT B 44 65.650 76.890 74.400 1.00 0.22 SEGB C +ATOM 882 C4' DT B 44 66.860 77.600 73.780 1.00 0.22 SEGB C +ATOM 883 O4' DT B 44 67.970 76.710 73.700 1.00 0.22 SEGB O +ATOM 884 C1' DT B 44 68.430 76.640 72.370 1.00 0.22 SEGB C +ATOM 885 N1 DT B 44 68.940 75.260 72.110 1.00 0.22 SEGB N +ATOM 886 C6 DT B 44 68.080 74.180 72.050 1.00 0.22 SEGB C +ATOM 887 C5 DT B 44 68.540 72.920 71.850 1.00 0.22 SEGB C +ATOM 888 C7 DT B 44 67.550 71.770 71.770 1.00 0.22 SEGB C +ATOM 889 C4 DT B 44 69.970 72.660 71.700 1.00 0.22 SEGB C +ATOM 890 O4 DT B 44 70.500 71.570 71.500 1.00 0.22 SEGB O +ATOM 891 N3 DT B 44 70.760 73.790 71.780 1.00 0.22 SEGB N +ATOM 892 C2 DT B 44 70.330 75.080 71.970 1.00 0.22 SEGB C +ATOM 893 O2 DT B 44 71.150 76.000 71.970 1.00 0.22 SEGB O +ATOM 894 C3' DT B 44 66.540 78.100 72.370 1.00 0.22 SEGB C +ATOM 895 C2' DT B 44 67.220 77.030 71.520 1.00 0.22 SEGB C +ATOM 896 O3' DT B 44 67.010 79.420 72.180 1.00 0.22 SEGB O +ATOM 897 P DC B 45 66.950 80.160 70.760 1.00 0.25 SEGB P +ATOM 898 O1P DC B 45 66.770 81.600 71.010 1.00 0.25 SEGB O +ATOM 899 O2P DC B 45 65.960 79.460 69.900 1.00 0.25 SEGB O +ATOM 900 O5' DC B 45 68.430 79.900 70.210 1.00 0.25 SEGB O +ATOM 901 C5' DC B 45 69.540 80.490 70.880 1.00 0.25 SEGB C +ATOM 902 C4' DC B 45 70.850 80.380 70.100 1.00 0.25 SEGB C +ATOM 903 O4' DC B 45 71.370 79.050 70.190 1.00 0.25 SEGB O +ATOM 904 C1' DC B 45 71.570 78.520 68.890 1.00 0.25 SEGB C +ATOM 905 N1 DC B 45 71.140 77.100 68.840 1.00 0.25 SEGB N +ATOM 906 C6 DC B 45 69.810 76.780 68.970 1.00 0.25 SEGB C +ATOM 907 C5 DC B 45 69.400 75.500 68.800 1.00 0.25 SEGB C +ATOM 908 C4 DC B 45 70.390 74.540 68.500 1.00 0.25 SEGB C +ATOM 909 N4 DC B 45 70.060 73.290 68.360 1.00 0.25 SEGB N +ATOM 910 N3 DC B 45 71.680 74.810 68.410 1.00 0.25 SEGB N +ATOM 911 C2 DC B 45 72.080 76.090 68.580 1.00 0.25 SEGB C +ATOM 912 O2 DC B 45 73.280 76.330 68.470 1.00 0.25 SEGB O +ATOM 913 C3' DC B 45 70.670 80.760 68.620 1.00 0.25 SEGB C +ATOM 914 C2' DC B 45 70.740 79.390 67.960 1.00 0.25 SEGB C +ATOM 915 O3' DC B 45 71.630 81.720 68.190 1.00 0.25 SEGB O +ATOM 916 P DA B 46 71.940 82.000 66.640 1.00 0.20 SEGB P +ATOM 917 O1P DA B 46 72.410 83.390 66.500 1.00 0.20 SEGB O +ATOM 918 O2P DA B 46 70.790 81.560 65.810 1.00 0.20 SEGB O +ATOM 919 O5' DA B 46 73.150 81.010 66.390 1.00 0.20 SEGB O +ATOM 920 C5' DA B 46 74.280 81.030 67.250 1.00 0.20 SEGB C +ATOM 921 C4' DA B 46 75.490 80.280 66.700 1.00 0.20 SEGB C +ATOM 922 O4' DA B 46 75.310 78.870 66.700 1.00 0.20 SEGB O +ATOM 923 C1' DA B 46 75.230 78.380 65.370 1.00 0.20 SEGB C +ATOM 924 N9 DA B 46 74.030 77.530 65.250 1.00 0.20 SEGB N +ATOM 925 C8 DA B 46 72.710 77.920 65.210 1.00 0.20 SEGB C +ATOM 926 N7 DA B 46 71.850 76.940 65.100 1.00 0.20 SEGB N +ATOM 927 C5 DA B 46 72.690 75.810 65.060 1.00 0.20 SEGB C +ATOM 928 C6 DA B 46 72.480 74.420 64.950 1.00 0.20 SEGB C +ATOM 929 N6 DA B 46 71.310 73.840 64.810 1.00 0.20 SEGB N +ATOM 930 N1 DA B 46 73.500 73.550 64.940 1.00 0.20 SEGB N +ATOM 931 C2 DA B 46 74.730 74.050 65.010 1.00 0.20 SEGB C +ATOM 932 N3 DA B 46 75.090 75.320 65.120 1.00 0.20 SEGB N +ATOM 933 C4 DA B 46 74.010 76.160 65.150 1.00 0.20 SEGB C +ATOM 934 C3' DA B 46 75.860 80.700 65.270 1.00 0.20 SEGB C +ATOM 935 C2' DA B 46 75.160 79.610 64.460 1.00 0.20 SEGB C +ATOM 936 O3' DA B 46 77.270 80.730 65.160 1.00 0.20 SEGB O +ATOM 937 P DG B 47 78.030 80.860 63.760 1.00 0.18 SEGB P +ATOM 938 O1P DG B 47 79.350 81.440 64.080 1.00 0.18 SEGB O +ATOM 939 O2P DG B 47 77.160 81.560 62.790 1.00 0.18 SEGB O +ATOM 940 O5' DG B 47 78.210 79.320 63.370 1.00 0.18 SEGB O +ATOM 941 C5' DG B 47 78.960 78.460 64.210 1.00 0.18 SEGB C +ATOM 942 C4' DG B 47 79.350 77.130 63.540 1.00 0.18 SEGB C +ATOM 943 O4' DG B 47 78.250 76.240 63.480 1.00 0.18 SEGB O +ATOM 944 C1' DG B 47 77.960 75.920 62.130 1.00 0.18 SEGB C +ATOM 945 N9 DG B 47 76.500 75.920 61.930 1.00 0.18 SEGB N +ATOM 946 C8 DG B 47 75.640 76.990 61.870 1.00 0.18 SEGB C +ATOM 947 N7 DG B 47 74.380 76.680 61.730 1.00 0.18 SEGB N +ATOM 948 C5 DG B 47 74.400 75.280 61.680 1.00 0.18 SEGB C +ATOM 949 C6 DG B 47 73.340 74.310 61.550 1.00 0.18 SEGB C +ATOM 950 O6 DG B 47 72.130 74.500 61.480 1.00 0.18 SEGB O +ATOM 951 N1 DG B 47 73.780 73.010 61.520 1.00 0.18 SEGB N +ATOM 952 C2 DG B 47 75.090 72.650 61.610 1.00 0.18 SEGB C +ATOM 953 N2 DG B 47 75.360 71.380 61.520 1.00 0.18 SEGB N +ATOM 954 N3 DG B 47 76.100 73.500 61.750 1.00 0.18 SEGB N +ATOM 955 C4 DG B 47 75.690 74.810 61.780 1.00 0.18 SEGB C +ATOM 956 C3' DG B 47 79.910 77.310 62.130 1.00 0.18 SEGB C +ATOM 957 C2' DG B 47 78.680 76.990 61.300 1.00 0.18 SEGB C +ATOM 958 O3' DG B 47 81.020 76.430 61.980 1.00 0.18 SEGB O +ATOM 959 P DC B 48 81.700 76.150 60.570 1.00 0.27 SEGB P +ATOM 960 O1P DC B 48 83.120 75.790 60.790 1.00 0.27 SEGB O +ATOM 961 O2P DC B 48 81.400 77.260 59.650 1.00 0.27 SEGB O +ATOM 962 O5' DC B 48 80.920 74.860 60.100 1.00 0.27 SEGB O +ATOM 963 C5' DC B 48 81.060 73.650 60.840 1.00 0.27 SEGB C +ATOM 964 C4' DC B 48 80.570 72.440 60.060 1.00 0.27 SEGB C +ATOM 965 O4' DC B 48 79.150 72.430 60.000 1.00 0.27 SEGB O +ATOM 966 C1' DC B 48 78.720 72.380 58.650 1.00 0.27 SEGB C +ATOM 967 N1 DC B 48 77.530 73.260 58.510 1.00 0.27 SEGB N +ATOM 968 C6 DC B 48 77.640 74.630 58.590 1.00 0.27 SEGB C +ATOM 969 C5 DC B 48 76.540 75.420 58.480 1.00 0.27 SEGB C +ATOM 970 C4 DC B 48 75.300 74.770 58.290 1.00 0.27 SEGB C +ATOM 971 N4 DC B 48 74.200 75.460 58.210 1.00 0.27 SEGB N +ATOM 972 N3 DC B 48 75.150 73.460 58.250 1.00 0.27 SEGB N +ATOM 973 C2 DC B 48 76.260 72.680 58.360 1.00 0.27 SEGB C +ATOM 974 O2 DC B 48 76.090 71.460 58.320 1.00 0.27 SEGB O +ATOM 975 C3' DC B 48 81.140 72.410 58.640 1.00 0.27 SEGB C +ATOM 976 C2' DC B 48 79.930 72.820 57.810 1.00 0.27 SEGB C +ATOM 977 O3' DC B 48 81.690 71.120 58.400 1.00 0.27 SEGB O +ATOM 978 P DG B 49 82.100 70.600 56.940 1.00 0.34 SEGB P +ATOM 979 O1P DG B 49 83.120 69.550 57.090 1.00 0.34 SEGB O +ATOM 980 O2P DG B 49 82.400 71.740 56.060 1.00 0.34 SEGB O +ATOM 981 O5' DG B 49 80.740 69.920 56.480 1.00 0.34 SEGB O +ATOM 982 C5' DG B 49 80.200 68.850 57.250 1.00 0.34 SEGB C +ATOM 983 C4' DG B 49 79.060 68.110 56.550 1.00 0.34 SEGB C +ATOM 984 O4' DG B 49 77.860 68.880 56.580 1.00 0.34 SEGB O +ATOM 985 C1' DG B 49 77.430 69.150 55.250 1.00 0.34 SEGB C +ATOM 986 N9 DG B 49 76.950 70.540 55.140 1.00 0.34 SEGB N +ATOM 987 C8 DG B 49 77.690 71.700 55.120 1.00 0.34 SEGB C +ATOM 988 N7 DG B 49 76.980 72.800 55.030 1.00 0.34 SEGB N +ATOM 989 C5 DG B 49 75.660 72.330 54.980 1.00 0.34 SEGB C +ATOM 990 C6 DG B 49 74.410 73.030 54.890 1.00 0.34 SEGB C +ATOM 991 O6 DG B 49 74.200 74.240 54.870 1.00 0.34 SEGB O +ATOM 992 N1 DG B 49 73.320 72.190 54.820 1.00 0.34 SEGB N +ATOM 993 C2 DG B 49 73.400 70.840 54.850 1.00 0.34 SEGB C +ATOM 994 N2 DG B 49 72.290 70.180 54.780 1.00 0.34 SEGB N +ATOM 995 N3 DG B 49 74.530 70.140 54.970 1.00 0.34 SEGB N +ATOM 996 C4 DG B 49 75.640 70.950 55.020 1.00 0.34 SEGB C +ATOM 997 C3' DG B 49 79.400 67.770 55.090 1.00 0.34 SEGB C +ATOM 998 C2' DG B 49 78.650 68.880 54.360 1.00 0.34 SEGB C +ATOM 999 O3' DG B 49 78.970 66.440 54.840 1.00 0.34 SEGB O +ATOM 1000 P DA B 50 78.920 65.790 53.390 1.00 0.34 SEGB P +ATOM 1001 O1P DA B 50 79.120 64.330 53.510 1.00 0.34 SEGB O +ATOM 1002 O2P DA B 50 79.770 66.550 52.450 1.00 0.34 SEGB O +ATOM 1003 O5' DA B 50 77.380 66.060 53.030 1.00 0.34 SEGB O +ATOM 1004 C5' DA B 50 76.380 65.580 53.910 1.00 0.34 SEGB C +ATOM 1005 C4' DA B 50 74.990 65.450 53.270 1.00 0.34 SEGB C +ATOM 1006 O4' DA B 50 74.310 66.690 53.200 1.00 0.34 SEGB O +ATOM 1007 C1' DA B 50 74.200 67.120 51.850 1.00 0.34 SEGB C +ATOM 1008 N9 DA B 50 74.690 68.520 51.750 1.00 0.34 SEGB N +ATOM 1009 C8 DA B 50 75.980 68.990 51.780 1.00 0.34 SEGB C +ATOM 1010 N7 DA B 50 76.100 70.280 51.660 1.00 0.34 SEGB N +ATOM 1011 C5 DA B 50 74.760 70.710 51.570 1.00 0.34 SEGB C +ATOM 1012 C6 DA B 50 74.110 71.960 51.460 1.00 0.34 SEGB C +ATOM 1013 N6 DA B 50 74.730 73.130 51.400 1.00 0.34 SEGB N +ATOM 1014 N1 DA B 50 72.780 72.060 51.430 1.00 0.34 SEGB N +ATOM 1015 C2 DA B 50 72.080 70.930 51.480 1.00 0.34 SEGB C +ATOM 1016 N3 DA B 50 72.540 69.680 51.560 1.00 0.34 SEGB N +ATOM 1017 C4 DA B 50 73.900 69.640 51.620 1.00 0.34 SEGB C +ATOM 1018 C3' DA B 50 75.030 64.850 51.860 1.00 0.34 SEGB C +ATOM 1019 C2' DA B 50 75.010 66.130 51.020 1.00 0.34 SEGB C +ATOM 1020 O3' DA B 50 73.920 63.970 51.720 1.00 0.34 SEGB O +ATOM 1021 P DT B 51 73.340 63.430 50.330 1.00 0.18 SEGB P +ATOM 1022 O1P DT B 51 72.480 62.270 50.620 1.00 0.18 SEGB O +ATOM 1023 O2P DT B 51 74.410 63.290 49.330 1.00 0.18 SEGB O +ATOM 1024 O5' DT B 51 72.380 64.620 49.900 1.00 0.18 SEGB O +ATOM 1025 C5' DT B 51 71.240 64.920 50.690 1.00 0.18 SEGB C +ATOM 1026 C4' DT B 51 70.220 65.770 49.970 1.00 0.18 SEGB C +ATOM 1027 O4' DT B 51 70.660 67.120 49.940 1.00 0.18 SEGB O +ATOM 1028 C1' DT B 51 70.720 67.570 48.600 1.00 0.18 SEGB C +ATOM 1029 N1 DT B 51 71.900 68.460 48.440 1.00 0.18 SEGB N +ATOM 1030 C6 DT B 51 73.190 67.940 48.420 1.00 0.18 SEGB C +ATOM 1031 C5 DT B 51 74.260 68.750 48.240 1.00 0.18 SEGB C +ATOM 1032 C7 DT B 51 75.650 68.140 48.180 1.00 0.18 SEGB C +ATOM 1033 C4 DT B 51 74.100 70.190 48.090 1.00 0.18 SEGB C +ATOM 1034 O4 DT B 51 75.010 70.990 47.930 1.00 0.18 SEGB O +ATOM 1035 N3 DT B 51 72.790 70.630 48.140 1.00 0.18 SEGB N +ATOM 1036 C2 DT B 51 71.680 69.840 48.310 1.00 0.18 SEGB C +ATOM 1037 O2 DT B 51 70.560 70.350 48.350 1.00 0.18 SEGB O +ATOM 1038 C3' DT B 51 69.980 65.280 48.540 1.00 0.18 SEGB C +ATOM 1039 C2' DT B 51 70.790 66.300 47.740 1.00 0.18 SEGB C +ATOM 1040 O3' DT B 51 68.600 65.250 48.270 1.00 0.18 SEGB O +ATOM 1041 P DC B 52 68.000 65.070 46.810 1.00 0.23 SEGB P +ATOM 1042 O1P DC B 52 66.710 64.380 46.960 1.00 0.23 SEGB O +ATOM 1043 O2P DC B 52 69.030 64.510 45.900 1.00 0.23 SEGB O +ATOM 1044 O5' DC B 52 67.740 66.590 46.430 1.00 0.23 SEGB O +ATOM 1045 C5' DC B 52 66.910 67.380 47.260 1.00 0.23 SEGB C +ATOM 1046 C4' DC B 52 66.540 68.730 46.640 1.00 0.23 SEGB C +ATOM 1047 O4' DC B 52 67.660 69.600 46.580 1.00 0.23 SEGB O +ATOM 1048 C1' DC B 52 67.960 69.940 45.230 1.00 0.23 SEGB C +ATOM 1049 N1 DC B 52 69.440 69.910 45.050 1.00 0.23 SEGB N +ATOM 1050 C6 DC B 52 70.140 68.730 45.140 1.00 0.23 SEGB C +ATOM 1051 C5 DC B 52 71.490 68.720 45.020 1.00 0.23 SEGB C +ATOM 1052 C4 DC B 52 72.130 69.970 44.800 1.00 0.23 SEGB C +ATOM 1053 N4 DC B 52 73.420 70.010 44.620 1.00 0.23 SEGB N +ATOM 1054 N3 DC B 52 71.480 71.110 44.710 1.00 0.23 SEGB N +ATOM 1055 C2 DC B 52 70.140 71.110 44.850 1.00 0.23 SEGB C +ATOM 1056 O2 DC B 52 69.550 72.190 44.800 1.00 0.23 SEGB O +ATOM 1057 C3' DC B 52 65.970 68.600 45.230 1.00 0.23 SEGB C +ATOM 1058 C2' DC B 52 67.190 68.920 44.380 1.00 0.23 SEGB C +ATOM 1059 O3' DC B 52 64.870 69.500 45.100 1.00 0.23 SEGB O +ATOM 1060 P DA B 53 64.100 69.680 43.720 1.00 0.16 SEGB P +ATOM 1061 O1P DA B 53 62.700 70.100 43.980 1.00 0.16 SEGB O +ATOM 1062 O2P DA B 53 64.340 68.500 42.860 1.00 0.16 SEGB O +ATOM 1063 O5' DA B 53 64.860 70.940 43.130 1.00 0.16 SEGB O +ATOM 1064 C5' DA B 53 64.790 72.180 43.850 1.00 0.16 SEGB C +ATOM 1065 C4' DA B 53 65.320 73.380 43.080 1.00 0.16 SEGB C +ATOM 1066 O4' DA B 53 66.740 73.370 43.050 1.00 0.16 SEGB O +ATOM 1067 C1' DA B 53 67.170 73.390 41.700 1.00 0.16 SEGB C +ATOM 1068 N9 DA B 53 68.350 72.510 41.580 1.00 0.16 SEGB N +ATOM 1069 C8 DA B 53 68.400 71.130 41.590 1.00 0.16 SEGB C +ATOM 1070 N7 DA B 53 69.600 70.620 41.510 1.00 0.16 SEGB N +ATOM 1071 C5 DA B 53 70.400 71.770 41.420 1.00 0.16 SEGB C +ATOM 1072 C6 DA B 53 71.790 72.010 41.290 1.00 0.16 SEGB C +ATOM 1073 N6 DA B 53 72.700 71.060 41.190 1.00 0.16 SEGB N +ATOM 1074 N1 DA B 53 72.280 73.240 41.230 1.00 0.16 SEGB N +ATOM 1075 C2 DA B 53 71.430 74.260 41.290 1.00 0.16 SEGB C +ATOM 1076 N3 DA B 53 70.110 74.200 41.390 1.00 0.16 SEGB N +ATOM 1077 C4 DA B 53 69.660 72.920 41.460 1.00 0.16 SEGB C +ATOM 1078 C3' DA B 53 64.780 73.410 41.660 1.00 0.16 SEGB C +ATOM 1079 C2' DA B 53 65.990 72.890 40.880 1.00 0.16 SEGB C +ATOM 1080 O3' DA B 53 64.330 74.720 41.360 1.00 0.16 SEGB O +ATOM 1081 P DG B 54 64.020 75.200 39.880 1.00 0.31 SEGB P +ATOM 1082 O1P DG B 54 63.010 76.280 39.950 1.00 0.31 SEGB O +ATOM 1083 O2P DG B 54 63.740 74.010 39.050 1.00 0.31 SEGB O +ATOM 1084 O5' DG B 54 65.430 75.840 39.530 1.00 0.31 SEGB O +ATOM 1085 C5' DG B 54 65.930 76.910 40.330 1.00 0.31 SEGB C +ATOM 1086 C4' DG B 54 66.980 77.780 39.640 1.00 0.31 SEGB C +ATOM 1087 O4' DG B 54 68.260 77.140 39.600 1.00 0.31 SEGB O +ATOM 1088 C1' DG B 54 68.560 76.770 38.260 1.00 0.31 SEGB C +ATOM 1089 N9 DG B 54 69.020 75.350 38.210 1.00 0.31 SEGB N +ATOM 1090 C8 DG B 54 68.260 74.210 38.210 1.00 0.31 SEGB C +ATOM 1091 N7 DG B 54 68.940 73.100 38.110 1.00 0.31 SEGB N +ATOM 1092 C5 DG B 54 70.270 73.550 38.040 1.00 0.31 SEGB C +ATOM 1093 C6 DG B 54 71.510 72.830 37.920 1.00 0.31 SEGB C +ATOM 1094 O6 DG B 54 71.700 71.610 37.850 1.00 0.31 SEGB O +ATOM 1095 N1 DG B 54 72.620 73.640 37.890 1.00 0.31 SEGB N +ATOM 1096 C2 DG B 54 72.570 74.990 37.990 1.00 0.31 SEGB C +ATOM 1097 N2 DG B 54 73.710 75.610 37.950 1.00 0.31 SEGB N +ATOM 1098 N3 DG B 54 71.450 75.710 38.110 1.00 0.31 SEGB N +ATOM 1099 C4 DG B 54 70.320 74.930 38.120 1.00 0.31 SEGB C +ATOM 1100 C3' DG B 54 66.570 78.140 38.210 1.00 0.31 SEGB C +ATOM 1101 C2' DG B 54 67.300 77.030 37.440 1.00 0.31 SEGB C +ATOM 1102 O3' DG B 54 66.940 79.490 37.940 1.00 0.31 SEGB O +ATOM 1103 P DG B 55 67.110 80.080 36.470 1.00 0.39 SEGB P +ATOM 1104 O1P DG B 55 67.020 81.560 36.530 1.00 0.39 SEGB O +ATOM 1105 O2P DG B 55 66.210 79.360 35.550 1.00 0.39 SEGB O +ATOM 1106 O5' DG B 55 68.620 79.690 36.160 1.00 0.39 SEGB O +ATOM 1107 C5' DG B 55 69.670 80.180 36.990 1.00 0.39 SEGB C +ATOM 1108 C4' DG B 55 70.980 80.420 36.230 1.00 0.39 SEGB C +ATOM 1109 O4' DG B 55 71.740 79.220 36.130 1.00 0.39 SEGB O +ATOM 1110 C1' DG B 55 71.700 78.700 34.810 1.00 0.39 SEGB C +ATOM 1111 N9 DG B 55 71.220 77.300 34.830 1.00 0.39 SEGB N +ATOM 1112 C8 DG B 55 69.930 76.840 34.890 1.00 0.39 SEGB C +ATOM 1113 N7 DG B 55 69.790 75.550 34.780 1.00 0.39 SEGB N +ATOM 1114 C5 DG B 55 71.120 75.100 34.660 1.00 0.39 SEGB C +ATOM 1115 C6 DG B 55 71.670 73.790 34.520 1.00 0.39 SEGB C +ATOM 1116 O6 DG B 55 71.090 72.710 34.420 1.00 0.39 SEGB O +ATOM 1117 N1 DG B 55 73.050 73.770 34.510 1.00 0.39 SEGB N +ATOM 1118 C2 DG B 55 73.820 74.880 34.580 1.00 0.39 SEGB C +ATOM 1119 N2 DG B 55 75.110 74.720 34.530 1.00 0.39 SEGB N +ATOM 1120 N3 DG B 55 73.360 76.120 34.660 1.00 0.39 SEGB N +ATOM 1121 C4 DG B 55 71.990 76.170 34.720 1.00 0.39 SEGB C +ATOM 1122 C3' DG B 55 70.780 80.960 34.810 1.00 0.39 SEGB C +ATOM 1123 C2' DG B 55 70.790 79.640 34.020 1.00 0.39 SEGB C +ATOM 1124 O3' DG B 55 71.810 81.910 34.510 1.00 0.39 SEGB O +ATOM 1125 P DG B 56 72.290 82.260 33.030 1.00 0.33 SEGB P +ATOM 1126 O1P DG B 56 73.010 83.550 33.060 1.00 0.33 SEGB O +ATOM 1127 O2P DG B 56 71.150 82.100 32.100 1.00 0.33 SEGB O +ATOM 1128 O5' DG B 56 73.340 81.100 32.780 1.00 0.33 SEGB O +ATOM 1129 C5' DG B 56 74.480 80.970 33.610 1.00 0.33 SEGB C +ATOM 1130 C4' DG B 56 75.590 80.140 32.970 1.00 0.33 SEGB C +ATOM 1131 O4' DG B 56 75.250 78.760 32.980 1.00 0.33 SEGB O +ATOM 1132 C1' DG B 56 75.170 78.270 31.650 1.00 0.33 SEGB C +ATOM 1133 N9 DG B 56 73.990 77.390 31.500 1.00 0.33 SEGB N +ATOM 1134 C8 DG B 56 72.660 77.740 31.480 1.00 0.33 SEGB C +ATOM 1135 N7 DG B 56 71.830 76.750 31.330 1.00 0.33 SEGB N +ATOM 1136 C5 DG B 56 72.670 75.640 31.240 1.00 0.33 SEGB C +ATOM 1137 C6 DG B 56 72.380 74.240 31.090 1.00 0.33 SEGB C +ATOM 1138 O6 DG B 56 71.300 73.670 30.990 1.00 0.33 SEGB O +ATOM 1139 N1 DG B 56 73.500 73.440 31.060 1.00 0.33 SEGB N +ATOM 1140 C2 DG B 56 74.770 73.920 31.170 1.00 0.33 SEGB C +ATOM 1141 N2 DG B 56 75.720 73.030 31.180 1.00 0.33 SEGB N +ATOM 1142 N3 DG B 56 75.090 75.200 31.270 1.00 0.33 SEGB N +ATOM 1143 C4 DG B 56 74.000 76.020 31.330 1.00 0.33 SEGB C +ATOM 1144 C3' DG B 56 75.840 80.590 31.520 1.00 0.33 SEGB C +ATOM 1145 C2' DG B 56 75.070 79.510 30.770 1.00 0.33 SEGB C +ATOM 1146 O3' DG B 56 77.230 80.690 31.230 1.00 0.33 SEGB O +ATOM 1147 P DT B 57 77.790 80.780 29.740 1.00 0.31 SEGB P +ATOM 1148 O1P DT B 57 79.080 81.510 29.730 1.00 0.31 SEGB O 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77.040 27.320 1.00 0.31 SEGB C +ATOM 1166 O3' DT B 57 81.080 76.780 27.770 1.00 0.31 SEGB O +ATOM 1167 P DT B 58 81.630 76.600 26.280 1.00 0.15 SEGB P +ATOM 1168 O1P DT B 58 83.100 76.440 26.290 1.00 0.15 SEGB O +ATOM 1169 O2P DT B 58 81.040 77.610 25.370 1.00 0.15 SEGB O +ATOM 1170 O5' DT B 58 80.990 75.190 25.920 1.00 0.15 SEGB O +ATOM 1171 C5' DT B 58 81.320 74.050 26.710 1.00 0.15 SEGB C +ATOM 1172 C4' DT B 58 80.810 72.750 26.070 1.00 0.15 SEGB C +ATOM 1173 O4' DT B 58 79.390 72.720 26.120 1.00 0.15 SEGB O +ATOM 1174 C1' DT B 58 78.860 72.570 24.820 1.00 0.15 SEGB C +ATOM 1175 N1 DT B 58 77.630 73.390 24.700 1.00 0.15 SEGB N +ATOM 1176 C6 DT B 58 77.710 74.770 24.650 1.00 0.15 SEGB C +ATOM 1177 C5 DT B 58 76.600 75.540 24.520 1.00 0.15 SEGB C +ATOM 1178 C7 DT B 58 76.730 77.050 24.410 1.00 0.15 SEGB C +ATOM 1179 C4 DT B 58 75.280 74.920 24.470 1.00 0.15 SEGB C +ATOM 1180 O4 DT B 58 74.220 75.540 24.390 1.00 0.15 SEGB O +ATOM 1181 N3 DT B 58 75.280 73.550 24.550 1.00 0.15 SEGB N 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72.270 21.230 1.00 0.20 SEGB C +ATOM 1199 C6 DA B 59 74.440 72.890 21.090 1.00 0.20 SEGB C +ATOM 1200 N6 DA B 59 74.250 74.190 21.000 1.00 0.20 SEGB N +ATOM 1201 N1 DA B 59 73.320 72.180 20.980 1.00 0.20 SEGB N +ATOM 1202 C2 DA B 59 73.410 70.860 21.060 1.00 0.20 SEGB C +ATOM 1203 N3 DA B 59 74.500 70.120 21.250 1.00 0.20 SEGB N +ATOM 1204 C4 DA B 59 75.630 70.900 21.300 1.00 0.20 SEGB C +ATOM 1205 C3' DA B 59 79.380 67.720 21.420 1.00 0.20 SEGB C +ATOM 1206 C2' DA B 59 78.600 68.770 20.610 1.00 0.20 SEGB C +ATOM 1207 O3' DA B 59 78.910 66.390 21.300 1.00 0.20 SEGB O +ATOM 1208 P DG B 60 78.810 65.630 19.920 1.00 0.34 SEGB P +ATOM 1209 O1P DG B 60 78.890 64.190 20.230 1.00 0.34 SEGB O +ATOM 1210 O2P DG B 60 79.760 66.230 18.950 1.00 0.34 SEGB O +ATOM 1211 O5' DG B 60 77.330 65.990 19.500 1.00 0.34 SEGB O +ATOM 1212 C5' DG B 60 76.230 65.540 20.290 1.00 0.34 SEGB C +ATOM 1213 C4' DG B 60 74.920 65.560 19.500 1.00 0.34 SEGB C +ATOM 1214 O4' DG B 60 74.430 66.890 19.400 1.00 0.34 SEGB O 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16.300 1.00 0.21 SEGB O +ATOM 1232 O2P DC B 61 74.900 63.750 15.450 1.00 0.21 SEGB O +ATOM 1233 O5' DC B 61 72.630 64.740 15.900 1.00 0.21 SEGB O +ATOM 1234 C5' DC B 61 71.490 64.930 16.720 1.00 0.21 SEGB C +ATOM 1235 C4' DC B 61 70.360 65.710 16.040 1.00 0.21 SEGB C +ATOM 1236 O4' DC B 61 70.660 67.100 16.000 1.00 0.21 SEGB O +ATOM 1237 C1' DC B 61 70.780 67.520 14.660 1.00 0.21 SEGB C +ATOM 1238 N1 DC B 61 71.960 68.430 14.550 1.00 0.21 SEGB N +ATOM 1239 C6 DC B 61 73.240 67.940 14.640 1.00 0.21 SEGB C +ATOM 1240 C5 DC B 61 74.290 68.790 14.580 1.00 0.21 SEGB C +ATOM 1241 C4 DC B 61 74.010 70.170 14.470 1.00 0.21 SEGB C +ATOM 1242 N4 DC B 61 74.970 71.030 14.480 1.00 0.21 SEGB N +ATOM 1243 N3 DC B 61 72.790 70.670 14.380 1.00 0.21 SEGB N +ATOM 1244 C2 DC B 61 71.750 69.810 14.420 1.00 0.21 SEGB C +ATOM 1245 O2 DC B 61 70.620 70.300 14.340 1.00 0.21 SEGB O +ATOM 1246 C3' DC B 61 70.060 65.240 14.610 1.00 0.21 SEGB C +ATOM 1247 C2' DC B 61 70.880 66.250 13.820 1.00 0.21 SEGB C +ATOM 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10.770 1.00 0.31 SEGB C +ATOM 1265 N3 DA B 62 69.930 72.420 10.920 1.00 0.31 SEGB N +ATOM 1266 C4 DA B 62 70.280 71.100 11.070 1.00 0.31 SEGB C +ATOM 1267 C3' DA B 62 66.070 68.610 11.540 1.00 0.31 SEGB C +ATOM 1268 C2' DA B 62 67.250 68.970 10.640 1.00 0.31 SEGB C +ATOM 1269 O3' DA B 62 64.850 69.300 11.310 1.00 0.31 SEGB O +ATOM 1270 P DT B 63 64.180 69.410 9.880 1.00 0.18 SEGB P +ATOM 1271 O1P DT B 63 62.760 69.740 10.120 1.00 0.18 SEGB O +ATOM 1272 O2P DT B 63 64.530 68.210 9.090 1.00 0.18 SEGB O +ATOM 1273 O5' DT B 63 64.900 70.730 9.330 1.00 0.18 SEGB O +ATOM 1274 C5' DT B 63 64.810 71.940 10.080 1.00 0.18 SEGB C +ATOM 1275 C4' DT B 63 65.290 73.180 9.340 1.00 0.18 SEGB C +ATOM 1276 O4' DT B 63 66.710 73.190 9.290 1.00 0.18 SEGB O +ATOM 1277 C1' DT B 63 67.130 73.300 7.950 1.00 0.18 SEGB C +ATOM 1278 N1 DT B 63 68.340 72.450 7.790 1.00 0.18 SEGB N +ATOM 1279 C6 DT B 63 68.240 71.070 7.860 1.00 0.18 SEGB C +ATOM 1280 C5 DT B 63 69.320 70.280 7.680 1.00 0.18 SEGB C +ATOM 1281 C7 DT B 63 69.160 68.770 7.750 1.00 0.18 SEGB C +ATOM 1282 C4 DT B 63 70.630 70.860 7.420 1.00 0.18 SEGB C +ATOM 1283 O4 DT B 63 71.660 70.240 7.160 1.00 0.18 SEGB O +ATOM 1284 N3 DT B 63 70.670 72.240 7.460 1.00 0.18 SEGB N +ATOM 1285 C2 DT B 63 69.580 73.070 7.630 1.00 0.18 SEGB C +ATOM 1286 O2 DT B 63 69.740 74.280 7.600 1.00 0.18 SEGB O +ATOM 1287 C3' DT B 63 64.730 73.290 7.920 1.00 0.18 SEGB C +ATOM 1288 C2' DT B 63 65.930 72.850 7.100 1.00 0.18 SEGB C +ATOM 1289 O3' DT B 63 64.270 74.610 7.710 1.00 0.18 SEGB O +ATOM 1290 P DC B 64 63.840 75.200 6.290 1.00 0.09 SEGB P +ATOM 1291 O1P DC B 64 62.780 76.200 6.540 1.00 0.09 SEGB O +ATOM 1292 O2P DC B 64 63.580 74.100 5.330 1.00 0.09 SEGB O +ATOM 1293 O5' DC B 64 65.170 75.940 5.860 1.00 0.09 SEGB O +ATOM 1294 C5' DC B 64 65.670 77.030 6.620 1.00 0.09 SEGB C +ATOM 1295 C4' DC B 64 66.860 77.720 5.950 1.00 0.09 SEGB C +ATOM 1296 O4' DC B 64 67.990 76.850 6.010 1.00 0.09 SEGB O +ATOM 1297 C1' DC B 64 68.540 76.700 4.710 1.00 0.09 SEGB C +ATOM 1298 N1 DC B 64 69.020 75.290 4.550 1.00 0.09 SEGB N +ATOM 1299 C6 DC B 64 68.130 74.250 4.620 1.00 0.09 SEGB C +ATOM 1300 C5 DC B 64 68.550 72.970 4.440 1.00 0.09 SEGB C +ATOM 1301 C4 DC B 64 69.940 72.770 4.200 1.00 0.09 SEGB C +ATOM 1302 N4 DC B 64 70.420 71.570 4.080 1.00 0.09 SEGB N +ATOM 1303 N3 DC B 64 70.810 73.750 4.130 1.00 0.09 SEGB N +ATOM 1304 C2 DC B 64 70.370 75.030 4.300 1.00 0.09 SEGB C +ATOM 1305 O2 DC B 64 71.200 75.930 4.160 1.00 0.09 SEGB O +ATOM 1306 C3' DC B 64 66.540 78.070 4.490 1.00 0.09 SEGB C +ATOM 1307 C2' DC B 64 67.390 77.040 3.760 1.00 0.09 SEGB C +ATOM 1308 O3' DC B 64 66.820 79.440 4.190 1.00 0.09 SEGB O +ATOM 1309 P DT B 65 66.860 80.000 2.690 1.00 0.29 SEGB P +ATOM 1310 O1P DT B 65 66.560 81.450 2.680 1.00 0.29 SEGB O +ATOM 1311 O2P DT B 65 66.070 79.100 1.810 1.00 0.29 SEGB O +ATOM 1312 O5' DT B 65 68.390 79.820 2.330 1.00 0.29 SEGB O +ATOM 1313 C5' DT B 65 69.390 80.420 3.140 1.00 0.29 SEGB C +ATOM 1314 C4' DT B 65 70.780 80.370 2.500 1.00 0.29 SEGB C +ATOM 1315 O4' DT B 65 71.290 79.040 2.490 1.00 0.29 SEGB O +ATOM 1316 C1' DT B 65 71.550 78.630 1.160 1.00 0.29 SEGB C +ATOM 1317 N1 DT B 65 71.160 77.190 1.020 1.00 0.29 SEGB N +ATOM 1318 C6 DT B 65 69.830 76.820 1.040 1.00 0.29 SEGB C +ATOM 1319 C5 DT B 65 69.470 75.520 0.950 1.00 0.29 SEGB C +ATOM 1320 C7 DT B 65 68.000 75.140 0.960 1.00 0.29 SEGB C +ATOM 1321 C4 DT B 65 70.470 74.470 0.850 1.00 0.29 SEGB C +ATOM 1322 O4 DT B 65 70.240 73.270 0.770 1.00 0.29 SEGB O +ATOM 1323 N3 DT B 65 71.780 74.910 0.830 1.00 0.29 SEGB N +ATOM 1324 C2 DT B 65 72.170 76.230 0.880 1.00 0.29 SEGB C +ATOM 1325 O2 DT B 65 73.360 76.500 0.730 1.00 0.29 SEGB O +ATOM 1326 C3' DT B 65 70.790 80.900 1.060 1.00 0.29 SEGB C +ATOM 1327 C2' DT B 65 70.760 79.590 0.280 1.00 0.29 SEGB C +ATOM 1328 O3' DT B 65 71.940 81.690 0.860 1.00 0.29 SEGB O +ATOM 1329 P DC B 66 72.390 82.240 -0.580 1.00 0.28 SEGB P +ATOM 1330 O1P DC B 66 73.090 83.530 -0.360 1.00 0.28 SEGB O +ATOM 1331 O2P DC B 66 71.250 82.170 -1.510 1.00 0.28 SEGB O +ATOM 1332 O5' DC B 66 73.460 81.130 -1.000 1.00 0.28 SEGB O +ATOM 1333 C5' DC B 66 74.620 80.900 -0.220 1.00 0.28 SEGB C +ATOM 1334 C4' DC B 66 75.630 79.980 -0.900 1.00 0.28 SEGB C +ATOM 1335 O4' DC B 66 75.090 78.670 -1.040 1.00 0.28 SEGB O +ATOM 1336 C1' DC B 66 75.080 78.300 -2.400 1.00 0.28 SEGB C +ATOM 1337 N1 DC B 66 73.850 77.490 -2.630 1.00 0.28 SEGB N +ATOM 1338 C6 DC B 66 72.610 78.040 -2.440 1.00 0.28 SEGB C +ATOM 1339 C5 DC B 66 71.510 77.250 -2.430 1.00 0.28 SEGB C +ATOM 1340 C4 DC B 66 71.700 75.850 -2.620 1.00 0.28 SEGB C +ATOM 1341 N4 DC B 66 70.690 75.030 -2.600 1.00 0.28 SEGB N +ATOM 1342 N3 DC B 66 72.870 75.310 -2.870 1.00 0.28 SEGB N +ATOM 1343 C2 DC B 66 73.960 76.110 -2.860 1.00 0.28 SEGB C +ATOM 1344 O2 DC B 66 75.050 75.550 -3.010 1.00 0.28 SEGB O +ATOM 1345 C3' DC B 66 76.020 80.480 -2.300 1.00 0.28 SEGB C +ATOM 1346 C2' DC B 66 75.160 79.600 -3.210 1.00 0.28 SEGB C +ATOM 1347 O3' DC B 66 77.390 80.240 -2.560 1.00 0.28 SEGB O +END diff --git a/scripts/vispdb/dna_opt_bb-torsions_avg-kss.pdb b/scripts/vispdb/dna_opt_bb-torsions_avg-kss.pdb new file mode 100755 index 00000000..2f39d161 --- /dev/null +++ b/scripts/vispdb/dna_opt_bb-torsions_avg-kss.pdb @@ -0,0 +1,1351 @@ +HEADER +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +ATOM 1 O5' DG A 1 73.070 65.210 -4.740 1.00 0.35 SEGA O +ATOM 2 C5' DG A 1 74.300 65.180 -5.460 1.00 0.35 SEGA C +ATOM 3 C4' DG A 1 75.490 65.830 -4.730 1.00 0.35 SEGA C +ATOM 4 O4' DG A 1 75.260 67.230 -4.580 1.00 0.35 SEGA O +ATOM 5 C1' DG A 1 75.170 67.570 -3.200 1.00 0.35 SEGA C +ATOM 6 N9 DG A 1 74.010 68.480 -3.030 1.00 0.35 SEGA N +ATOM 7 C8 DG A 1 72.680 68.150 -3.010 1.00 0.35 SEGA C +ATOM 8 N7 DG A 1 71.870 69.170 -3.010 1.00 0.35 SEGA N +ATOM 9 C5 DG A 1 72.730 70.270 -2.940 1.00 0.35 SEGA C +ATOM 10 C6 DG A 1 72.460 71.680 -2.880 1.00 0.35 SEGA C +ATOM 11 O6 DG A 1 71.380 72.280 -2.890 1.00 0.35 SEGA O +ATOM 12 N1 DG A 1 73.600 72.450 -2.820 1.00 0.35 SEGA N +ATOM 13 C2 DG A 1 74.860 71.940 -2.800 1.00 0.35 SEGA C +ATOM 14 N2 DG A 1 75.850 72.790 -2.830 1.00 0.35 SEGA N +ATOM 15 N3 DG A 1 75.160 70.650 -2.910 1.00 0.35 SEGA N +ATOM 16 C4 DG A 1 74.040 69.850 -2.950 1.00 0.35 SEGA C +ATOM 17 C3' DG A 1 75.770 65.260 -3.340 1.00 0.35 SEGA C +ATOM 18 C2' DG A 1 75.020 66.250 -2.450 1.00 0.35 SEGA C +ATOM 19 O3' DG A 1 77.180 65.200 -3.150 1.00 0.35 SEGA O +ATOM 20 P DA A 2 77.880 64.980 -1.740 1.00 0.08 SEGA P +ATOM 21 O1P DA A 2 79.180 64.340 -1.980 1.00 0.08 SEGA O +ATOM 22 O2P DA A 2 76.900 64.320 -0.830 1.00 0.08 SEGA O +ATOM 23 O5' DA A 2 78.110 66.480 -1.280 1.00 0.08 SEGA O +ATOM 24 C5' DA A 2 78.960 67.330 -2.050 1.00 0.08 SEGA C +ATOM 25 C4' DA A 2 79.310 68.640 -1.340 1.00 0.08 SEGA C +ATOM 26 O4' DA A 2 78.170 69.490 -1.260 1.00 0.08 SEGA O +ATOM 27 C1' DA A 2 77.880 69.760 0.100 1.00 0.08 SEGA C +ATOM 28 N9 DA A 2 76.410 69.720 0.280 1.00 0.08 SEGA N +ATOM 29 C8 DA A 2 75.560 68.640 0.250 1.00 0.08 SEGA C +ATOM 30 N7 DA A 2 74.290 68.940 0.310 1.00 0.08 SEGA N +ATOM 31 C5 DA A 2 74.320 70.340 0.460 1.00 0.08 SEGA C +ATOM 32 C6 DA A 2 73.340 71.350 0.600 1.00 0.08 SEGA C +ATOM 33 N6 DA A 2 72.050 71.120 0.620 1.00 0.08 SEGA N +ATOM 34 N1 DA A 2 73.680 72.630 0.730 1.00 0.08 SEGA N +ATOM 35 C2 DA A 2 74.970 72.930 0.740 1.00 0.08 SEGA C +ATOM 36 N3 DA A 2 76.000 72.110 0.580 1.00 0.08 SEGA N +ATOM 37 C4 DA A 2 75.600 70.820 0.450 1.00 0.08 SEGA C +ATOM 38 C3' DA A 2 79.850 68.410 0.070 1.00 0.08 SEGA C +ATOM 39 C2' DA A 2 78.600 68.690 0.910 1.00 0.08 SEGA C +ATOM 40 O3' DA A 2 80.950 69.280 0.270 1.00 0.08 SEGA O +ATOM 41 P DG A 3 81.670 69.470 1.680 1.00 0.20 SEGA P +ATOM 42 O1P DG A 3 83.060 69.910 1.420 1.00 0.20 SEGA O +ATOM 43 O2P DG A 3 81.390 68.310 2.550 1.00 0.20 SEGA O +ATOM 44 O5' DG A 3 80.840 70.720 2.220 1.00 0.20 SEGA O +ATOM 45 C5' DG A 3 80.830 71.920 1.460 1.00 0.20 SEGA C +ATOM 46 C4' DG A 3 80.620 73.180 2.290 1.00 0.20 SEGA C +ATOM 47 O4' DG A 3 79.250 73.550 2.390 1.00 0.20 SEGA O +ATOM 48 C1' DG A 3 78.790 73.330 3.720 1.00 0.20 SEGA C +ATOM 49 N9 DG A 3 77.580 72.460 3.730 1.00 0.20 SEGA N +ATOM 50 C8 DG A 3 77.500 71.080 3.730 1.00 0.20 SEGA C +ATOM 51 N7 DG A 3 76.290 70.610 3.850 1.00 0.20 SEGA N +ATOM 52 C5 DG A 3 75.500 71.760 3.890 1.00 0.20 SEGA C +ATOM 53 C6 DG A 3 74.070 71.920 3.960 1.00 0.20 SEGA C +ATOM 54 O6 DG A 3 73.200 71.050 3.980 1.00 0.20 SEGA O +ATOM 55 N1 DG A 3 73.670 73.240 4.000 1.00 0.20 SEGA N +ATOM 56 C2 DG A 3 74.510 74.290 3.920 1.00 0.20 SEGA C +ATOM 57 N2 DG A 3 73.990 75.480 3.920 1.00 0.20 SEGA N +ATOM 58 N3 DG A 3 75.840 74.200 3.820 1.00 0.20 SEGA N +ATOM 59 C4 DG A 3 76.280 72.900 3.820 1.00 0.20 SEGA C +ATOM 60 C3' DG A 3 81.200 73.120 3.710 1.00 0.20 SEGA C +ATOM 61 C2' DG A 3 79.950 72.720 4.500 1.00 0.20 SEGA C +ATOM 62 O3' DG A 3 81.800 74.380 3.980 1.00 0.20 SEGA O +ATOM 63 P DA A 4 82.000 74.970 5.460 1.00 0.25 SEGA P +ATOM 64 O1P DA A 4 83.040 76.020 5.420 1.00 0.25 SEGA O +ATOM 65 O2P DA A 4 82.180 73.840 6.390 1.00 0.25 SEGA O +ATOM 66 O5' DA A 4 80.580 75.650 5.720 1.00 0.25 SEGA O +ATOM 67 C5' DA A 4 80.140 76.720 4.900 1.00 0.25 SEGA C +ATOM 68 C4' DA A 4 79.020 77.550 5.540 1.00 0.25 SEGA C +ATOM 69 O4' DA A 4 77.790 76.820 5.570 1.00 0.25 SEGA O +ATOM 70 C1' DA A 4 77.380 76.610 6.920 1.00 0.25 SEGA C +ATOM 71 N9 DA A 4 76.930 75.210 7.080 1.00 0.25 SEGA N +ATOM 72 C8 DA A 4 77.690 74.060 7.110 1.00 0.25 SEGA C +ATOM 73 N7 DA A 4 77.010 72.950 7.220 1.00 0.25 SEGA N +ATOM 74 C5 DA A 4 75.680 73.410 7.260 1.00 0.25 SEGA C +ATOM 75 C6 DA A 4 74.420 72.780 7.340 1.00 0.25 SEGA C +ATOM 76 N6 DA A 4 74.230 71.480 7.330 1.00 0.25 SEGA N +ATOM 77 N1 DA A 4 73.300 73.500 7.350 1.00 0.25 SEGA N +ATOM 78 C2 DA A 4 73.390 74.820 7.310 1.00 0.25 SEGA C +ATOM 79 N3 DA A 4 74.500 75.560 7.250 1.00 0.25 SEGA N +ATOM 80 C4 DA A 4 75.620 74.780 7.210 1.00 0.25 SEGA C +ATOM 81 C3' DA A 4 79.390 77.950 6.960 1.00 0.25 SEGA C +ATOM 82 C2' DA A 4 78.610 76.920 7.770 1.00 0.25 SEGA C +ATOM 83 O3' DA A 4 79.030 79.300 7.190 1.00 0.25 SEGA O +ATOM 84 P DT A 5 79.060 79.970 8.630 1.00 0.14 SEGA P +ATOM 85 O1P DT A 5 79.400 81.400 8.450 1.00 0.14 SEGA O +ATOM 86 O2P DT A 5 79.860 79.150 9.560 1.00 0.14 SEGA O +ATOM 87 O5' DT A 5 77.530 79.830 9.040 1.00 0.14 SEGA O +ATOM 88 C5' DT A 5 76.520 80.400 8.220 1.00 0.14 SEGA C +ATOM 89 C4' DT A 5 75.120 80.320 8.830 1.00 0.14 SEGA C +ATOM 90 O4' DT A 5 74.700 78.960 8.910 1.00 0.14 SEGA O +ATOM 91 C1' DT A 5 74.430 78.620 10.260 1.00 0.14 SEGA C +ATOM 92 N1 DT A 5 74.860 77.210 10.500 1.00 0.14 SEGA N +ATOM 93 C6 DT A 5 76.200 76.870 10.560 1.00 0.14 SEGA C +ATOM 94 C5 DT A 5 76.590 75.580 10.700 1.00 0.14 SEGA C +ATOM 95 C7 DT A 5 78.070 75.240 10.790 1.00 0.14 SEGA C +ATOM 96 C4 DT A 5 75.600 74.510 10.770 1.00 0.14 SEGA C +ATOM 97 O4 DT A 5 75.850 73.310 10.860 1.00 0.14 SEGA O +ATOM 98 N3 DT A 5 74.290 74.920 10.710 1.00 0.14 SEGA N +ATOM 99 C2 DT A 5 73.870 76.220 10.570 1.00 0.14 SEGA C +ATOM 100 O2 DT A 5 72.670 76.450 10.500 1.00 0.14 SEGA O +ATOM 101 C3' DT A 5 75.080 80.930 10.230 1.00 0.14 SEGA C +ATOM 102 C2' DT A 5 75.150 79.670 11.110 1.00 0.14 SEGA C +ATOM 103 O3' DT A 5 73.900 81.710 10.380 1.00 0.14 SEGA O +ATOM 104 P DG A 6 73.500 82.370 11.780 1.00 0.11 SEGA P +ATOM 105 O1P DG A 6 72.780 83.630 11.510 1.00 0.11 SEGA O +ATOM 106 O2P DG A 6 74.670 82.380 12.680 1.00 0.11 SEGA O +ATOM 107 O5' DG A 6 72.440 81.290 12.300 1.00 0.11 SEGA O +ATOM 108 C5' DG A 6 71.230 81.100 11.590 1.00 0.11 SEGA C +ATOM 109 C4' DG A 6 70.200 80.240 12.320 1.00 0.11 SEGA C +ATOM 110 O4' DG A 6 70.560 78.860 12.280 1.00 0.11 SEGA O +ATOM 111 C1' DG A 6 70.650 78.360 13.600 1.00 0.11 SEGA C +ATOM 112 N9 DG A 6 71.820 77.450 13.700 1.00 0.11 SEGA N +ATOM 113 C8 DG A 6 73.140 77.820 13.690 1.00 0.11 SEGA C +ATOM 114 N7 DG A 6 73.980 76.840 13.900 1.00 0.11 SEGA N +ATOM 115 C5 DG A 6 73.140 75.720 14.000 1.00 0.11 SEGA C +ATOM 116 C6 DG A 6 73.450 74.340 14.210 1.00 0.11 SEGA C +ATOM 117 O6 DG A 6 74.550 73.810 14.330 1.00 0.11 SEGA O +ATOM 118 N1 DG A 6 72.340 73.530 14.270 1.00 0.11 SEGA N +ATOM 119 C2 DG A 6 71.070 73.980 14.140 1.00 0.11 SEGA C +ATOM 120 N2 DG A 6 70.120 73.080 14.220 1.00 0.11 SEGA N +ATOM 121 N3 DG A 6 70.720 75.250 13.930 1.00 0.11 SEGA N +ATOM 122 C4 DG A 6 71.810 76.080 13.870 1.00 0.11 SEGA C +ATOM 123 C3' DG A 6 70.000 80.660 13.780 1.00 0.11 SEGA C +ATOM 124 C2' DG A 6 70.820 79.590 14.500 1.00 0.11 SEGA C +ATOM 125 O3' DG A 6 68.620 80.650 14.050 1.00 0.11 SEGA O +ATOM 126 P DC A 7 67.970 80.800 15.490 1.00 0.27 SEGA P +ATOM 127 O1P DC A 7 66.700 81.540 15.350 1.00 0.27 SEGA O +ATOM 128 O2P DC A 7 68.950 81.280 16.490 1.00 0.27 SEGA O +ATOM 129 O5' DC A 7 67.650 79.290 15.880 1.00 0.27 SEGA O +ATOM 130 C5' DC A 7 66.850 78.480 15.020 1.00 0.27 SEGA C +ATOM 131 C4' DC A 7 66.410 77.180 15.700 1.00 0.27 SEGA C +ATOM 132 O4' DC A 7 67.460 76.210 15.710 1.00 0.27 SEGA O +ATOM 133 C1' DC A 7 67.820 75.870 17.030 1.00 0.27 SEGA C +ATOM 134 N1 DC A 7 69.320 75.880 17.150 1.00 0.27 SEGA N +ATOM 135 C6 DC A 7 70.020 77.050 17.050 1.00 0.27 SEGA C +ATOM 136 C5 DC A 7 71.370 77.050 17.200 1.00 0.27 SEGA C +ATOM 137 C4 DC A 7 72.010 75.810 17.420 1.00 0.27 SEGA C +ATOM 138 N4 DC A 7 73.300 75.760 17.520 1.00 0.27 SEGA N +ATOM 139 N3 DC A 7 71.360 74.660 17.480 1.00 0.27 SEGA N +ATOM 140 C2 DC A 7 70.010 74.670 17.360 1.00 0.27 SEGA C +ATOM 141 O2 DC A 7 69.420 73.600 17.460 1.00 0.27 SEGA O +ATOM 142 C3' DC A 7 65.930 77.410 17.140 1.00 0.27 SEGA C +ATOM 143 C2' DC A 7 67.140 76.910 17.940 1.00 0.27 SEGA C +ATOM 144 O3' DC A 7 64.700 76.740 17.360 1.00 0.27 SEGA O +ATOM 145 P DT A 8 64.070 76.520 18.820 1.00 0.09 SEGA P +ATOM 146 O1P DT A 8 62.610 76.310 18.650 1.00 0.09 SEGA O +ATOM 147 O2P DT A 8 64.550 77.570 19.760 1.00 0.09 SEGA O +ATOM 148 O5' DT A 8 64.740 75.120 19.200 1.00 0.09 SEGA O +ATOM 149 C5' DT A 8 64.600 74.000 18.340 1.00 0.09 SEGA C +ATOM 150 C4' DT A 8 65.200 72.720 18.920 1.00 0.09 SEGA C +ATOM 151 O4' DT A 8 66.610 72.810 19.000 1.00 0.09 SEGA O +ATOM 152 C1' DT A 8 67.050 72.430 20.290 1.00 0.09 SEGA C +ATOM 153 N1 DT A 8 68.270 73.220 20.580 1.00 0.09 SEGA N +ATOM 154 C6 DT A 8 68.200 74.600 20.650 1.00 0.09 SEGA C +ATOM 155 C5 DT A 8 69.320 75.350 20.760 1.00 0.09 SEGA C +ATOM 156 C7 DT A 8 69.200 76.860 20.800 1.00 0.09 SEGA C +ATOM 157 C4 DT A 8 70.640 74.740 20.810 1.00 0.09 SEGA C +ATOM 158 O4 DT A 8 71.700 75.340 20.860 1.00 0.09 SEGA O +ATOM 159 N3 DT A 8 70.630 73.360 20.760 1.00 0.09 SEGA N +ATOM 160 C2 DT A 8 69.510 72.570 20.640 1.00 0.09 SEGA C +ATOM 161 O2 DT A 8 69.640 71.350 20.570 1.00 0.09 SEGA O +ATOM 162 C3' DT A 8 64.660 72.410 20.320 1.00 0.09 SEGA C +ATOM 163 C2' DT A 8 65.860 72.730 21.210 1.00 0.09 SEGA C +ATOM 164 O3' DT A 8 64.200 71.070 20.350 1.00 0.09 SEGA O +ATOM 165 P DA A 9 63.660 70.390 21.680 1.00 0.28 SEGA P +ATOM 166 O1P DA A 9 62.750 69.300 21.270 1.00 0.28 SEGA O +ATOM 167 O2P DA A 9 63.160 71.440 22.600 1.00 0.28 SEGA O +ATOM 168 O5' DA A 9 64.980 69.750 22.270 1.00 0.28 SEGA O +ATOM 169 C5' DA A 9 65.700 68.780 21.520 1.00 0.28 SEGA C +ATOM 170 C4' DA A 9 66.940 68.290 22.270 1.00 0.28 SEGA C +ATOM 171 O4' DA A 9 67.930 69.310 22.280 1.00 0.28 SEGA O +ATOM 172 C1' DA A 9 68.540 69.320 23.550 1.00 0.28 SEGA C +ATOM 173 N9 DA A 9 69.030 70.680 23.810 1.00 0.28 SEGA N +ATOM 174 C8 DA A 9 68.290 71.840 23.910 1.00 0.28 SEGA C +ATOM 175 N7 DA A 9 68.990 72.920 24.050 1.00 0.28 SEGA N +ATOM 176 C5 DA A 9 70.300 72.420 24.100 1.00 0.28 SEGA C +ATOM 177 C6 DA A 9 71.560 73.030 24.260 1.00 0.28 SEGA C +ATOM 178 N6 DA A 9 71.720 74.320 24.390 1.00 0.28 SEGA N +ATOM 179 N1 DA A 9 72.680 72.300 24.280 1.00 0.28 SEGA N +ATOM 180 C2 DA A 9 72.570 70.990 24.150 1.00 0.28 SEGA C +ATOM 181 N3 DA A 9 71.460 70.270 23.970 1.00 0.28 SEGA N +ATOM 182 C4 DA A 9 70.350 71.060 23.960 1.00 0.28 SEGA C +ATOM 183 C3' DA A 9 66.630 67.900 23.710 1.00 0.28 SEGA C +ATOM 184 C2' DA A 9 67.390 68.960 24.490 1.00 0.28 SEGA C +ATOM 185 O3' DA A 9 67.070 66.570 23.920 1.00 0.28 SEGA O +ATOM 186 P DA A 10 67.090 65.870 25.350 1.00 0.10 SEGA P +ATOM 187 O1P DA A 10 66.800 64.450 25.070 1.00 0.10 SEGA O +ATOM 188 O2P DA A 10 66.220 66.650 26.270 1.00 0.10 SEGA O +ATOM 189 O5' DA A 10 68.620 66.070 25.800 1.00 0.10 SEGA O +ATOM 190 C5' DA A 10 69.670 65.470 25.050 1.00 0.10 SEGA C +ATOM 191 C4' DA A 10 71.020 65.430 25.780 1.00 0.10 SEGA C +ATOM 192 O4' DA A 10 71.670 66.700 25.820 1.00 0.10 SEGA O +ATOM 193 C1' DA A 10 71.740 67.180 27.150 1.00 0.10 SEGA C +ATOM 194 N9 DA A 10 71.250 68.580 27.200 1.00 0.10 SEGA N +ATOM 195 C8 DA A 10 69.940 68.970 27.120 1.00 0.10 SEGA C +ATOM 196 N7 DA A 10 69.730 70.250 27.250 1.00 0.10 SEGA N +ATOM 197 C5 DA A 10 71.050 70.750 27.410 1.00 0.10 SEGA C +ATOM 198 C6 DA A 10 71.610 72.040 27.570 1.00 0.10 SEGA C +ATOM 199 N6 DA A 10 70.920 73.160 27.650 1.00 0.10 SEGA N +ATOM 200 N1 DA A 10 72.920 72.210 27.620 1.00 0.10 SEGA N +ATOM 201 C2 DA A 10 73.700 71.150 27.530 1.00 0.10 SEGA C +ATOM 202 N3 DA A 10 73.350 69.860 27.420 1.00 0.10 SEGA N +ATOM 203 C4 DA A 10 71.980 69.740 27.350 1.00 0.10 SEGA C +ATOM 204 C3' DA A 10 70.900 64.920 27.230 1.00 0.10 SEGA C +ATOM 205 C2' DA A 10 70.860 66.240 27.990 1.00 0.10 SEGA C +ATOM 206 O3' DA A 10 72.000 64.080 27.520 1.00 0.10 SEGA O +ATOM 207 P DC A 11 72.370 63.610 29.010 1.00 0.38 SEGA P +ATOM 208 O1P DC A 11 73.080 62.320 28.920 1.00 0.38 SEGA O +ATOM 209 O2P DC A 11 71.240 63.800 29.930 1.00 0.38 SEGA O +ATOM 210 O5' DC A 11 73.440 64.730 29.330 1.00 0.38 SEGA O +ATOM 211 C5' DC A 11 74.620 64.830 28.550 1.00 0.38 SEGA C +ATOM 212 C4' DC A 11 75.680 65.610 29.310 1.00 0.38 SEGA C +ATOM 213 O4' DC A 11 75.330 66.990 29.340 1.00 0.38 SEGA O +ATOM 214 C1' DC A 11 75.180 67.410 30.690 1.00 0.38 SEGA C +ATOM 215 N1 DC A 11 73.990 68.300 30.780 1.00 0.38 SEGA N +ATOM 216 C6 DC A 11 72.710 67.800 30.690 1.00 0.38 SEGA C +ATOM 217 C5 DC A 11 71.640 68.630 30.710 1.00 0.38 SEGA C +ATOM 218 C4 DC A 11 71.900 70.020 30.820 1.00 0.38 SEGA C +ATOM 219 N4 DC A 11 70.900 70.850 30.810 1.00 0.38 SEGA N +ATOM 220 N3 DC A 11 73.110 70.530 30.870 1.00 0.38 SEGA N +ATOM 221 C2 DC A 11 74.170 69.690 30.840 1.00 0.38 SEGA C +ATOM 222 O2 DC A 11 75.300 70.190 30.820 1.00 0.38 SEGA O +ATOM 223 C3' DC A 11 75.910 65.110 30.730 1.00 0.38 SEGA C +ATOM 224 C2' DC A 11 75.090 66.120 31.530 1.00 0.38 SEGA C +ATOM 225 O3' DC A 11 77.320 65.090 30.940 1.00 0.38 SEGA O +ATOM 226 P DC A 12 77.980 64.980 32.380 1.00 0.35 SEGA P +ATOM 227 O1P DC A 12 79.340 64.400 32.220 1.00 0.35 SEGA O +ATOM 228 O2P DC A 12 77.040 64.330 33.310 1.00 0.35 SEGA O +ATOM 229 O5' DC A 12 78.120 66.520 32.730 1.00 0.35 SEGA O +ATOM 230 C5' DC A 12 78.930 67.370 31.920 1.00 0.35 SEGA C +ATOM 231 C4' DC A 12 79.370 68.640 32.640 1.00 0.35 SEGA C +ATOM 232 O4' DC A 12 78.310 69.590 32.650 1.00 0.35 SEGA O +ATOM 233 C1' DC A 12 77.910 69.850 33.990 1.00 0.35 SEGA C +ATOM 234 N1 DC A 12 76.420 69.910 34.060 1.00 0.35 SEGA N +ATOM 235 C6 DC A 12 75.660 68.770 33.960 1.00 0.35 SEGA C +ATOM 236 C5 DC A 12 74.310 68.820 34.070 1.00 0.35 SEGA C +ATOM 237 C4 DC A 12 73.730 70.110 34.260 1.00 0.35 SEGA C +ATOM 238 N4 DC A 12 72.440 70.220 34.360 1.00 0.35 SEGA N +ATOM 239 N3 DC A 12 74.440 71.220 34.320 1.00 0.35 SEGA N +ATOM 240 C2 DC A 12 75.790 71.150 34.220 1.00 0.35 SEGA C +ATOM 241 O2 DC A 12 76.430 72.190 34.310 1.00 0.35 SEGA O +ATOM 242 C3' DC A 12 79.800 68.350 34.080 1.00 0.35 SEGA C +ATOM 243 C2' DC A 12 78.530 68.730 34.840 1.00 0.35 SEGA C +ATOM 244 O3' DC A 12 80.960 69.100 34.390 1.00 0.35 SEGA O +ATOM 245 P DC A 13 81.530 69.260 35.870 1.00 0.24 SEGA P +ATOM 246 O1P DC A 13 83.010 69.380 35.780 1.00 0.24 SEGA O +ATOM 247 O2P DC A 13 80.920 68.240 36.750 1.00 0.24 SEGA O +ATOM 248 O5' DC A 13 80.910 70.690 36.220 1.00 0.24 SEGA O +ATOM 249 C5' DC A 13 81.210 71.820 35.410 1.00 0.24 SEGA C +ATOM 250 C4' DC A 13 80.750 73.140 36.020 1.00 0.24 SEGA C +ATOM 251 O4' DC A 13 79.320 73.250 35.990 1.00 0.24 SEGA O +ATOM 252 C1' DC A 13 78.820 73.360 37.310 1.00 0.24 SEGA C +ATOM 253 N1 DC A 13 77.600 72.520 37.440 1.00 0.24 SEGA N +ATOM 254 C6 DC A 13 77.680 71.150 37.310 1.00 0.24 SEGA C +ATOM 255 C5 DC A 13 76.570 70.380 37.390 1.00 0.24 SEGA C +ATOM 256 C4 DC A 13 75.330 71.050 37.620 1.00 0.24 SEGA C +ATOM 257 N4 DC A 13 74.240 70.360 37.700 1.00 0.24 SEGA N +ATOM 258 N3 DC A 13 75.230 72.350 37.740 1.00 0.24 SEGA N +ATOM 259 C2 DC A 13 76.350 73.110 37.640 1.00 0.24 SEGA C +ATOM 260 O2 DC A 13 76.220 74.330 37.740 1.00 0.24 SEGA O +ATOM 261 C3' DC A 13 81.230 73.290 37.460 1.00 0.24 SEGA C +ATOM 262 C2' DC A 13 79.960 72.910 38.230 1.00 0.24 SEGA C +ATOM 263 O3' DC A 13 81.690 74.620 37.670 1.00 0.24 SEGA O +ATOM 264 P DT A 14 82.010 75.210 39.110 1.00 0.17 SEGA P +ATOM 265 O1P DT A 14 82.980 76.320 38.980 1.00 0.17 SEGA O +ATOM 266 O2P DT A 14 82.310 74.100 40.050 1.00 0.17 SEGA O +ATOM 267 O5' DT A 14 80.590 75.830 39.460 1.00 0.17 SEGA O +ATOM 268 C5' DT A 14 80.050 76.830 38.610 1.00 0.17 SEGA C +ATOM 269 C4' DT A 14 78.890 77.570 39.270 1.00 0.17 SEGA C +ATOM 270 O4' DT A 14 77.730 76.740 39.320 1.00 0.17 SEGA O +ATOM 271 C1' DT A 14 77.310 76.600 40.660 1.00 0.17 SEGA C +ATOM 272 N1 DT A 14 76.880 75.190 40.880 1.00 0.17 SEGA N +ATOM 273 C6 DT A 14 77.800 74.160 40.920 1.00 0.17 SEGA C +ATOM 274 C5 DT A 14 77.410 72.870 41.040 1.00 0.17 SEGA C +ATOM 275 C7 DT A 14 78.450 71.770 41.130 1.00 0.17 SEGA C +ATOM 276 C4 DT A 14 75.990 72.530 41.100 1.00 0.17 SEGA C +ATOM 277 O4 DT A 14 75.540 71.380 41.150 1.00 0.17 SEGA O +ATOM 278 N3 DT A 14 75.140 73.610 41.070 1.00 0.17 SEGA N +ATOM 279 C2 DT A 14 75.510 74.930 40.980 1.00 0.17 SEGA C +ATOM 280 O2 DT A 14 74.650 75.810 41.020 1.00 0.17 SEGA O +ATOM 281 C3' DT A 14 79.250 78.030 40.680 1.00 0.17 SEGA C +ATOM 282 C2' DT A 14 78.480 77.030 41.540 1.00 0.17 SEGA C +ATOM 283 O3' DT A 14 78.910 79.390 40.850 1.00 0.17 SEGA O +ATOM 284 P DG A 15 78.990 80.100 42.280 1.00 0.23 SEGA P +ATOM 285 O1P DG A 15 79.330 81.520 42.060 1.00 0.23 SEGA O +ATOM 286 O2P DG A 15 79.840 79.290 43.170 1.00 0.23 SEGA O +ATOM 287 O5' DG A 15 77.480 79.960 42.760 1.00 0.23 SEGA O +ATOM 288 C5' DG A 15 76.420 80.480 41.980 1.00 0.23 SEGA C +ATOM 289 C4' DG A 15 75.070 80.360 42.700 1.00 0.23 SEGA C +ATOM 290 O4' DG A 15 74.570 79.030 42.700 1.00 0.23 SEGA O +ATOM 291 C1' DG A 15 74.360 78.590 44.030 1.00 0.23 SEGA C +ATOM 292 N9 DG A 15 74.760 77.170 44.180 1.00 0.23 SEGA N +ATOM 293 C8 DG A 15 76.030 76.660 44.240 1.00 0.23 SEGA C +ATOM 294 N7 DG A 15 76.090 75.360 44.290 1.00 0.23 SEGA N +ATOM 295 C5 DG A 15 74.740 74.980 44.330 1.00 0.23 SEGA C +ATOM 296 C6 DG A 15 74.120 73.680 44.410 1.00 0.23 SEGA C +ATOM 297 O6 DG A 15 74.630 72.560 44.420 1.00 0.23 SEGA O +ATOM 298 N1 DG A 15 72.740 73.740 44.490 1.00 0.23 SEGA N +ATOM 299 C2 DG A 15 72.030 74.890 44.460 1.00 0.23 SEGA C +ATOM 300 N2 DG A 15 70.740 74.780 44.570 1.00 0.23 SEGA N +ATOM 301 N3 DG A 15 72.550 76.110 44.340 1.00 0.23 SEGA N +ATOM 302 C4 DG A 15 73.920 76.090 44.290 1.00 0.23 SEGA C +ATOM 303 C3' DG A 15 75.130 80.850 44.140 1.00 0.23 SEGA C +ATOM 304 C2' DG A 15 75.200 79.530 44.890 1.00 0.23 SEGA C +ATOM 305 O3' DG A 15 73.980 81.640 44.380 1.00 0.23 SEGA O +ATOM 306 P DA A 16 73.530 82.110 45.830 1.00 0.30 SEGA P +ATOM 307 O1P DA A 16 72.880 83.420 45.680 1.00 0.30 SEGA O +ATOM 308 O2P DA A 16 74.660 81.980 46.780 1.00 0.30 SEGA O +ATOM 309 O5' DA A 16 72.440 81.010 46.160 1.00 0.30 SEGA O +ATOM 310 C5' DA A 16 71.290 80.880 45.340 1.00 0.30 SEGA C +ATOM 311 C4' DA A 16 70.150 80.110 46.000 1.00 0.30 SEGA C +ATOM 312 O4' DA A 16 70.390 78.710 46.050 1.00 0.30 SEGA O +ATOM 313 C1' DA A 16 70.560 78.290 47.400 1.00 0.30 SEGA C +ATOM 314 N9 DA A 16 71.770 77.440 47.520 1.00 0.30 SEGA N +ATOM 315 C8 DA A 16 73.100 77.810 47.460 1.00 0.30 SEGA C +ATOM 316 N7 DA A 16 73.950 76.830 47.600 1.00 0.30 SEGA N +ATOM 317 C5 DA A 16 73.110 75.720 47.740 1.00 0.30 SEGA C +ATOM 318 C6 DA A 16 73.310 74.330 47.900 1.00 0.30 SEGA C +ATOM 319 N6 DA A 16 74.500 73.760 47.960 1.00 0.30 SEGA N +ATOM 320 N1 DA A 16 72.290 73.480 47.970 1.00 0.30 SEGA N +ATOM 321 C2 DA A 16 71.060 73.980 47.920 1.00 0.30 SEGA C +ATOM 322 N3 DA A 16 70.700 75.260 47.810 1.00 0.30 SEGA N +ATOM 323 C4 DA A 16 71.790 76.080 47.700 1.00 0.30 SEGA C +ATOM 324 C3' DA A 16 69.890 80.600 47.430 1.00 0.30 SEGA C +ATOM 325 C2' DA A 16 70.670 79.570 48.230 1.00 0.30 SEGA C +ATOM 326 O3' DA A 16 68.490 80.610 47.640 1.00 0.30 SEGA O +ATOM 327 P DT A 17 67.830 80.880 49.060 1.00 0.18 SEGA P +ATOM 328 O1P DT A 17 66.550 81.580 48.840 1.00 0.18 SEGA O +ATOM 329 O2P DT A 17 68.820 81.490 49.970 1.00 0.18 SEGA O +ATOM 330 O5' DT A 17 67.550 79.390 49.560 1.00 0.18 SEGA O +ATOM 331 C5' DT A 17 66.680 78.540 48.810 1.00 0.18 SEGA C +ATOM 332 C4' DT A 17 66.360 77.230 49.530 1.00 0.18 SEGA C +ATOM 333 O4' DT A 17 67.480 76.330 49.510 1.00 0.18 SEGA O +ATOM 334 C1' DT A 17 67.860 76.000 50.830 1.00 0.18 SEGA C +ATOM 335 N1 DT A 17 69.350 75.930 50.940 1.00 0.18 SEGA N +ATOM 336 C6 DT A 17 70.120 77.080 50.900 1.00 0.18 SEGA C +ATOM 337 C5 DT A 17 71.470 77.040 51.060 1.00 0.18 SEGA C +ATOM 338 C7 DT A 17 72.260 78.330 51.060 1.00 0.18 SEGA C +ATOM 339 C4 DT A 17 72.150 75.760 51.260 1.00 0.18 SEGA C +ATOM 340 O4 DT A 17 73.360 75.620 51.460 1.00 0.18 SEGA O +ATOM 341 N3 DT A 17 71.330 74.660 51.230 1.00 0.18 SEGA N +ATOM 342 C2 DT A 17 69.970 74.670 51.060 1.00 0.18 SEGA C +ATOM 343 O2 DT A 17 69.350 73.610 51.040 1.00 0.18 SEGA O +ATOM 344 C3' DT A 17 65.940 77.450 50.990 1.00 0.18 SEGA C +ATOM 345 C2' DT A 17 67.230 77.090 51.720 1.00 0.18 SEGA C +ATOM 346 O3' DT A 17 64.800 76.640 51.280 1.00 0.18 SEGA O +ATOM 347 P DC A 18 64.290 76.350 52.770 1.00 0.27 SEGA P +ATOM 348 O1P DC A 18 62.850 76.050 52.710 1.00 0.27 SEGA O +ATOM 349 O2P DC A 18 64.770 77.370 53.720 1.00 0.27 SEGA O +ATOM 350 O5' DC A 18 65.050 74.990 53.060 1.00 0.27 SEGA O +ATOM 351 C5' DC A 18 64.800 73.860 52.250 1.00 0.27 SEGA C +ATOM 352 C4' DC A 18 65.280 72.560 52.880 1.00 0.27 SEGA C +ATOM 353 O4' DC A 18 66.700 72.500 52.870 1.00 0.27 SEGA O +ATOM 354 C1' DC A 18 67.190 72.410 54.190 1.00 0.27 SEGA C +ATOM 355 N1 DC A 18 68.380 73.300 54.340 1.00 0.27 SEGA N +ATOM 356 C6 DC A 18 68.250 74.670 54.280 1.00 0.27 SEGA C +ATOM 357 C5 DC A 18 69.330 75.470 54.400 1.00 0.27 SEGA C +ATOM 358 C4 DC A 18 70.590 74.840 54.590 1.00 0.27 SEGA C +ATOM 359 N4 DC A 18 71.670 75.560 54.680 1.00 0.27 SEGA N +ATOM 360 N3 DC A 18 70.740 73.530 54.630 1.00 0.27 SEGA N +ATOM 361 C2 DC A 18 69.650 72.740 54.510 1.00 0.27 SEGA C +ATOM 362 O2 DC A 18 69.820 71.520 54.580 1.00 0.27 SEGA O +ATOM 363 C3' DC A 18 64.780 72.390 54.310 1.00 0.27 SEGA C +ATOM 364 C2' DC A 18 66.020 72.800 55.100 1.00 0.27 SEGA C +ATOM 365 O3' DC A 18 64.310 71.060 54.510 1.00 0.27 SEGA O +ATOM 366 P DG A 19 63.970 70.480 55.960 1.00 0.26 SEGA P +ATOM 367 O1P DG A 19 62.970 69.400 55.840 1.00 0.26 SEGA O +ATOM 368 O2P DG A 19 63.740 71.590 56.900 1.00 0.26 SEGA O +ATOM 369 O5' DG A 19 65.380 69.830 56.300 1.00 0.26 SEGA O +ATOM 370 C5' DG A 19 65.930 68.820 55.460 1.00 0.26 SEGA C +ATOM 371 C4' DG A 19 66.990 67.980 56.180 1.00 0.26 SEGA C +ATOM 372 O4' DG A 19 68.240 68.670 56.300 1.00 0.26 SEGA O +ATOM 373 C1' DG A 19 68.510 68.960 57.660 1.00 0.26 SEGA C +ATOM 374 N9 DG A 19 68.980 70.360 57.770 1.00 0.26 SEGA N +ATOM 375 C8 DG A 19 68.240 71.520 57.760 1.00 0.26 SEGA C +ATOM 376 N7 DG A 19 68.940 72.620 57.830 1.00 0.26 SEGA N +ATOM 377 C5 DG A 19 70.260 72.160 57.900 1.00 0.26 SEGA C +ATOM 378 C6 DG A 19 71.510 72.870 58.010 1.00 0.26 SEGA C +ATOM 379 O6 DG A 19 71.710 74.080 58.050 1.00 0.26 SEGA O +ATOM 380 N1 DG A 19 72.610 72.040 58.100 1.00 0.26 SEGA N +ATOM 381 C2 DG A 19 72.530 70.690 58.080 1.00 0.26 SEGA C +ATOM 382 N2 DG A 19 73.650 70.030 58.200 1.00 0.26 SEGA N +ATOM 383 N3 DG A 19 71.410 69.980 57.970 1.00 0.26 SEGA N +ATOM 384 C4 DG A 19 70.290 70.780 57.870 1.00 0.26 SEGA C +ATOM 385 C3' DG A 19 66.540 67.570 57.580 1.00 0.26 SEGA C +ATOM 386 C2' DG A 19 67.220 68.660 58.420 1.00 0.26 SEGA C +ATOM 387 O3' DG A 19 66.910 66.210 57.790 1.00 0.26 SEGA O +ATOM 388 P DC A 20 67.080 65.570 59.240 1.00 0.28 SEGA P +ATOM 389 O1P DC A 20 66.950 64.090 59.120 1.00 0.28 SEGA O +ATOM 390 O2P DC A 20 66.200 66.270 60.200 1.00 0.28 SEGA O +ATOM 391 O5' DC A 20 68.580 65.930 59.570 1.00 0.28 SEGA O +ATOM 392 C5' DC A 20 69.640 65.450 58.740 1.00 0.28 SEGA C +ATOM 393 C4' DC A 20 71.000 65.510 59.440 1.00 0.28 SEGA C +ATOM 394 O4' DC A 20 71.450 66.860 59.520 1.00 0.28 SEGA O +ATOM 395 C1' DC A 20 71.650 67.220 60.870 1.00 0.28 SEGA C +ATOM 396 N1 DC A 20 71.190 68.630 61.060 1.00 0.28 SEGA N +ATOM 397 C6 DC A 20 69.860 68.950 60.920 1.00 0.28 SEGA C +ATOM 398 C5 DC A 20 69.450 70.240 61.040 1.00 0.28 SEGA C +ATOM 399 C4 DC A 20 70.450 71.220 61.270 1.00 0.28 SEGA C +ATOM 400 N4 DC A 20 70.130 72.480 61.310 1.00 0.28 SEGA N +ATOM 401 N3 DC A 20 71.720 70.940 61.430 1.00 0.28 SEGA N +ATOM 402 C2 DC A 20 72.120 69.640 61.310 1.00 0.28 SEGA C +ATOM 403 O2 DC A 20 73.310 69.400 61.490 1.00 0.28 SEGA O +ATOM 404 C3' DC A 20 70.910 64.930 60.860 1.00 0.28 SEGA C +ATOM 405 C2' DC A 20 70.850 66.200 61.690 1.00 0.28 SEGA C +ATOM 406 O3' DC A 20 72.010 64.070 61.110 1.00 0.28 SEGA O +ATOM 407 P DT A 21 72.370 63.510 62.550 1.00 0.11 SEGA P +ATOM 408 O1P DT A 21 73.060 62.210 62.390 1.00 0.11 SEGA O +ATOM 409 O2P DT A 21 71.180 63.590 63.430 1.00 0.11 SEGA O +ATOM 410 O5' DT A 21 73.420 64.600 63.040 1.00 0.11 SEGA O +ATOM 411 C5' DT A 21 74.620 64.800 62.300 1.00 0.11 SEGA C +ATOM 412 C4' DT A 21 75.660 65.660 63.050 1.00 0.11 SEGA C +ATOM 413 O4' DT A 21 75.250 67.020 63.030 1.00 0.11 SEGA O +ATOM 414 C1' DT A 21 75.100 67.490 64.360 1.00 0.11 SEGA C +ATOM 415 N1 DT A 21 73.950 68.430 64.450 1.00 0.11 SEGA N +ATOM 416 C6 DT A 21 72.650 67.970 64.370 1.00 0.11 SEGA C +ATOM 417 C5 DT A 21 71.600 68.810 64.530 1.00 0.11 SEGA C +ATOM 418 C7 DT A 21 70.190 68.270 64.470 1.00 0.11 SEGA C +ATOM 419 C4 DT A 21 71.810 70.240 64.750 1.00 0.11 SEGA C +ATOM 420 O4 DT A 21 70.920 71.060 64.920 1.00 0.11 SEGA O +ATOM 421 N3 DT A 21 73.130 70.630 64.770 1.00 0.11 SEGA N +ATOM 422 C2 DT A 21 74.220 69.800 64.630 1.00 0.11 SEGA C +ATOM 423 O2 DT A 21 75.360 70.260 64.710 1.00 0.11 SEGA O +ATOM 424 C3' DT A 21 75.830 65.210 64.510 1.00 0.11 SEGA C +ATOM 425 C2' DT A 21 74.920 66.220 65.190 1.00 0.11 SEGA C +ATOM 426 O3' DT A 21 77.200 65.230 64.900 1.00 0.11 SEGA O +ATOM 427 P DG A 22 77.680 65.360 66.420 1.00 0.15 SEGA P +ATOM 428 O1P DG A 22 79.060 64.850 66.550 1.00 0.15 SEGA O +ATOM 429 O2P DG A 22 76.630 64.880 67.350 1.00 0.15 SEGA O +ATOM 430 O5' DG A 22 77.740 66.940 66.530 1.00 0.15 SEGA O +ATOM 431 C5' DG A 22 78.670 67.700 65.770 1.00 0.15 SEGA C +ATOM 432 C4' DG A 22 79.370 68.770 66.610 1.00 0.15 SEGA C +ATOM 433 O4' DG A 22 78.520 69.900 66.780 1.00 0.15 SEGA O +ATOM 434 C1' DG A 22 77.940 69.880 68.070 1.00 0.15 SEGA C +ATOM 435 N9 DG A 22 76.450 69.860 68.010 1.00 0.15 SEGA N +ATOM 436 C8 DG A 22 75.580 68.790 67.980 1.00 0.15 SEGA C +ATOM 437 N7 DG A 22 74.310 69.090 68.100 1.00 0.15 SEGA N +ATOM 438 C5 DG A 22 74.340 70.510 68.100 1.00 0.15 SEGA C +ATOM 439 C6 DG A 22 73.290 71.490 68.110 1.00 0.15 SEGA C +ATOM 440 O6 DG A 22 72.080 71.310 68.070 1.00 0.15 SEGA O +ATOM 441 N1 DG A 22 73.750 72.790 68.170 1.00 0.15 SEGA N +ATOM 442 C2 DG A 22 75.050 73.130 68.170 1.00 0.15 SEGA C +ATOM 443 N2 DG A 22 75.340 74.400 68.240 1.00 0.15 SEGA N +ATOM 444 N3 DG A 22 76.060 72.270 68.120 1.00 0.15 SEGA N +ATOM 445 C4 DG A 22 75.640 70.970 68.080 1.00 0.15 SEGA C +ATOM 446 C3' DG A 22 79.790 68.300 68.020 1.00 0.15 SEGA C +ATOM 447 C2' DG A 22 78.530 68.680 68.820 1.00 0.15 SEGA C +ATOM 448 O3' DG A 22 81.030 68.910 68.370 1.00 0.15 SEGA O +ATOM 449 P DA A 23 81.440 69.380 69.840 1.00 0.25 SEGA P +ATOM 450 O1P DA A 23 82.890 69.660 69.860 1.00 0.25 SEGA O +ATOM 451 O2P DA A 23 80.900 68.510 70.920 1.00 0.25 SEGA O +ATOM 452 O5' DA A 23 80.710 70.770 70.000 1.00 0.25 SEGA O +ATOM 453 C5' DA A 23 80.940 71.820 69.060 1.00 0.25 SEGA C +ATOM 454 C4' DA A 23 80.540 73.180 69.620 1.00 0.25 SEGA C +ATOM 455 O4' DA A 23 79.130 73.320 69.670 1.00 0.25 SEGA O +ATOM 456 C1' DA A 23 78.700 73.440 71.020 1.00 0.25 SEGA C +ATOM 457 N9 DA A 23 77.540 72.550 71.230 1.00 0.25 SEGA N +ATOM 458 C8 DA A 23 77.510 71.180 71.240 1.00 0.25 SEGA C +ATOM 459 N7 DA A 23 76.330 70.650 71.400 1.00 0.25 SEGA N +ATOM 460 C5 DA A 23 75.510 71.790 71.480 1.00 0.25 SEGA C +ATOM 461 C6 DA A 23 74.130 72.000 71.610 1.00 0.25 SEGA C +ATOM 462 N6 DA A 23 73.250 71.020 71.710 1.00 0.25 SEGA N +ATOM 463 N1 DA A 23 73.610 73.220 71.640 1.00 0.25 SEGA N +ATOM 464 C2 DA A 23 74.440 74.260 71.570 1.00 0.25 SEGA C +ATOM 465 N3 DA A 23 75.770 74.220 71.470 1.00 0.25 SEGA N +ATOM 466 C4 DA A 23 76.240 72.950 71.400 1.00 0.25 SEGA C +ATOM 467 C3' DA A 23 81.090 73.390 71.040 1.00 0.25 SEGA C +ATOM 468 C2' DA A 23 79.880 73.030 71.890 1.00 0.25 SEGA C +ATOM 469 O3' DA A 23 81.520 74.720 71.180 1.00 0.25 SEGA O +ATOM 470 P DT A 24 81.970 75.330 72.570 1.00 0.15 SEGA P +ATOM 471 O1P DT A 24 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71.750 74.910 102.340 1.00 0.24 SEGB N +ATOM 706 C2 DT B 35 72.180 76.210 102.400 1.00 0.24 SEGB C +ATOM 707 O2 DT B 35 73.390 76.450 102.450 1.00 0.24 SEGB O +ATOM 708 C3' DT B 35 70.920 80.880 102.600 1.00 0.24 SEGB C +ATOM 709 C2' DT B 35 70.810 79.620 101.760 1.00 0.24 SEGB C +ATOM 710 O3' DT B 35 72.080 81.670 102.420 1.00 0.24 SEGB O +ATOM 711 P DC B 36 72.580 82.180 100.990 1.00 0.48 SEGB P +ATOM 712 O1P DC B 36 73.400 83.390 101.180 1.00 0.48 SEGB O +ATOM 713 O2P DC B 36 71.450 82.200 100.040 1.00 0.48 SEGB O +ATOM 714 O5' DC B 36 73.560 80.980 100.620 1.00 0.48 SEGB O +ATOM 715 C5' DC B 36 74.680 80.720 101.440 1.00 0.48 SEGB C +ATOM 716 C4' DC B 36 75.830 80.010 100.720 1.00 0.48 SEGB C +ATOM 717 O4' DC B 36 75.600 78.610 100.610 1.00 0.48 SEGB O +ATOM 718 C1' DC B 36 75.370 78.260 99.250 1.00 0.48 SEGB C +ATOM 719 N1 DC B 36 74.160 77.380 99.170 1.00 0.48 SEGB N +ATOM 720 C6 DC B 36 72.890 77.890 99.130 1.00 0.48 SEGB C +ATOM 721 C5 DC B 36 71.830 77.050 99.040 1.00 0.48 SEGB C +ATOM 722 C4 DC B 36 72.090 75.660 99.040 1.00 0.48 SEGB C +ATOM 723 N4 DC B 36 71.100 74.820 99.010 1.00 0.48 SEGB N +ATOM 724 N3 DC B 36 73.300 75.150 99.150 1.00 0.48 SEGB N +ATOM 725 C2 DC B 36 74.360 75.990 99.220 1.00 0.48 SEGB C +ATOM 726 O2 DC B 36 75.480 75.500 99.340 1.00 0.48 SEGB O +ATOM 727 C3' DC B 36 76.110 80.540 99.320 1.00 0.48 SEGB C +ATOM 728 C2' DC B 36 75.300 79.570 98.460 1.00 0.48 SEGB C +ATOM 729 O3' DC B 36 77.520 80.510 99.130 1.00 0.48 SEGB O +ATOM 730 P DC B 37 78.190 80.760 97.700 1.00 0.40 SEGB P +ATOM 731 O1P DC B 37 79.560 81.260 97.920 1.00 0.40 SEGB O +ATOM 732 O2P DC B 37 77.270 81.490 96.810 1.00 0.40 SEGB O +ATOM 733 O5' DC B 37 78.290 79.240 97.230 1.00 0.40 SEGB O +ATOM 734 C5' DC B 37 79.030 78.310 98.010 1.00 0.40 SEGB C +ATOM 735 C4' DC B 37 79.380 77.030 97.270 1.00 0.40 SEGB C +ATOM 736 O4' DC B 37 78.270 76.150 97.170 1.00 0.40 SEGB O +ATOM 737 C1' DC B 37 77.990 75.910 95.790 1.00 0.40 SEGB C +ATOM 738 N1 DC B 37 76.500 75.930 95.620 1.00 0.40 SEGB N +ATOM 739 C6 DC B 37 75.790 77.100 95.580 1.00 0.40 SEGB C +ATOM 740 C5 DC B 37 74.440 77.070 95.450 1.00 0.40 SEGB C +ATOM 741 C4 DC B 37 73.820 75.800 95.400 1.00 0.40 SEGB C +ATOM 742 N4 DC B 37 72.530 75.720 95.270 1.00 0.40 SEGB N +ATOM 743 N3 DC B 37 74.470 74.660 95.530 1.00 0.40 SEGB N +ATOM 744 C2 DC B 37 75.820 74.700 95.610 1.00 0.40 SEGB C +ATOM 745 O2 DC B 37 76.410 73.620 95.700 1.00 0.40 SEGB O +ATOM 746 C3' DC B 37 79.950 77.300 95.880 1.00 0.40 SEGB C +ATOM 747 C2' DC B 37 78.750 76.980 95.000 1.00 0.40 SEGB C +ATOM 748 O3' DC B 37 81.080 76.470 95.790 1.00 0.40 SEGB O +ATOM 749 P DA B 38 81.850 76.150 94.440 1.00 0.17 SEGB P +ATOM 750 O1P DA B 38 83.230 75.840 94.870 1.00 0.17 SEGB O +ATOM 751 O2P DA B 38 81.620 77.220 93.440 1.00 0.17 SEGB O +ATOM 752 O5' DA B 38 81.100 74.830 93.990 1.00 0.17 SEGB O +ATOM 753 C5' DA B 38 81.090 73.690 94.830 1.00 0.17 SEGB C +ATOM 754 C4' DA B 38 80.510 72.470 94.140 1.00 0.17 SEGB C +ATOM 755 O4' DA B 38 79.100 72.560 94.000 1.00 0.17 SEGB O +ATOM 756 C1' DA B 38 78.730 72.350 92.650 1.00 0.17 SEGB C +ATOM 757 N9 DA B 38 77.590 73.260 92.380 1.00 0.17 SEGB N +ATOM 758 C8 DA B 38 77.590 74.630 92.350 1.00 0.17 SEGB C +ATOM 759 N7 DA B 38 76.400 75.170 92.240 1.00 0.17 SEGB N +ATOM 760 C5 DA B 38 75.560 74.050 92.170 1.00 0.17 SEGB C +ATOM 761 C6 DA B 38 74.160 73.860 92.050 1.00 0.17 SEGB C +ATOM 762 N6 DA B 38 73.280 74.840 91.970 1.00 0.17 SEGB N +ATOM 763 N1 DA B 38 73.630 72.640 92.020 1.00 0.17 SEGB N +ATOM 764 C2 DA B 38 74.450 71.600 92.070 1.00 0.17 SEGB C +ATOM 765 N3 DA B 38 75.780 71.620 92.190 1.00 0.17 SEGB N +ATOM 766 C4 DA B 38 76.270 72.890 92.230 1.00 0.17 SEGB C +ATOM 767 C3' DA B 38 81.130 72.260 92.750 1.00 0.17 SEGB C +ATOM 768 C2' DA B 38 79.980 72.680 91.830 1.00 0.17 SEGB C +ATOM 769 O3' DA B 38 81.540 70.910 92.690 1.00 0.17 SEGB O +ATOM 770 P DA B 39 82.180 70.260 91.380 1.00 0.13 SEGB P +ATOM 771 O1P DA B 39 82.990 69.120 91.870 1.00 0.13 SEGB O +ATOM 772 O2P DA B 39 82.830 71.340 90.610 1.00 0.13 SEGB O +ATOM 773 O5' DA B 39 80.850 69.710 90.690 1.00 0.13 SEGB O +ATOM 774 C5' DA B 39 80.070 68.750 91.390 1.00 0.13 SEGB C +ATOM 775 C4' DA B 39 78.890 68.170 90.620 1.00 0.13 SEGB C +ATOM 776 O4' DA B 39 77.830 69.110 90.510 1.00 0.13 SEGB O +ATOM 777 C1' DA B 39 77.390 69.180 89.170 1.00 0.13 SEGB C +ATOM 778 N9 DA B 39 76.950 70.570 88.910 1.00 0.13 SEGB N +ATOM 779 C8 DA B 39 77.720 71.710 88.820 1.00 0.13 SEGB C +ATOM 780 N7 DA B 39 77.040 72.820 88.690 1.00 0.13 SEGB N +ATOM 781 C5 DA B 39 75.710 72.360 88.690 1.00 0.13 SEGB C +ATOM 782 C6 DA B 39 74.440 72.980 88.610 1.00 0.13 SEGB C +ATOM 783 N6 DA B 39 74.240 74.280 88.470 1.00 0.13 SEGB N +ATOM 784 N1 DA B 39 73.310 72.260 88.660 1.00 0.13 SEGB N +ATOM 785 C2 DA B 39 73.410 70.950 88.790 1.00 0.13 SEGB C +ATOM 786 N3 DA B 39 74.520 70.220 88.880 1.00 0.13 SEGB N +ATOM 787 C4 DA B 39 75.650 71.000 88.830 1.00 0.13 SEGB C +ATOM 788 C3' DA B 39 79.280 67.690 89.220 1.00 0.13 SEGB C 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0.15 SEGB N +ATOM 806 C2 DG B 40 72.040 70.950 85.350 1.00 0.15 SEGB C +ATOM 807 N2 DG B 40 70.750 71.080 85.310 1.00 0.15 SEGB N +ATOM 808 N3 DG B 40 72.550 69.730 85.440 1.00 0.15 SEGB N +ATOM 809 C4 DG B 40 73.920 69.730 85.460 1.00 0.15 SEGB C +ATOM 810 C3' DG B 40 75.100 64.970 85.700 1.00 0.15 SEGB C +ATOM 811 C2' DG B 40 75.160 66.270 84.900 1.00 0.15 SEGB C +ATOM 812 O3' DG B 40 74.000 64.110 85.450 1.00 0.15 SEGB O +ATOM 813 P DG B 41 73.630 63.620 83.980 1.00 0.22 SEGB P +ATOM 814 O1P DG B 41 72.970 62.300 84.120 1.00 0.22 SEGB O +ATOM 815 O2P DG B 41 74.830 63.710 83.140 1.00 0.22 SEGB O +ATOM 816 O5' DG B 41 72.550 64.710 83.580 1.00 0.22 SEGB O +ATOM 817 C5' DG B 41 71.370 64.840 84.350 1.00 0.22 SEGB C +ATOM 818 C4' DG B 41 70.280 65.640 83.630 1.00 0.22 SEGB C +ATOM 819 O4' DG B 41 70.590 67.030 83.620 1.00 0.22 SEGB O +ATOM 820 C1' DG B 41 70.740 67.470 82.280 1.00 0.22 SEGB C +ATOM 821 N9 DG B 41 71.930 68.350 82.170 1.00 0.22 SEGB N +ATOM 822 C8 DG B 41 73.260 67.990 82.130 1.00 0.22 SEGB C +ATOM 823 N7 DG B 41 74.090 69.000 82.020 1.00 0.22 SEGB N +ATOM 824 C5 DG B 41 73.230 70.110 81.980 1.00 0.22 SEGB C +ATOM 825 C6 DG B 41 73.510 71.520 81.890 1.00 0.22 SEGB C +ATOM 826 O6 DG B 41 74.590 72.090 81.820 1.00 0.22 SEGB O +ATOM 827 N1 DG B 41 72.380 72.300 81.880 1.00 0.22 SEGB N +ATOM 828 C2 DG B 41 71.120 71.810 81.970 1.00 0.22 SEGB C +ATOM 829 N2 DG B 41 70.140 72.680 81.980 1.00 0.22 SEGB N +ATOM 830 N3 DG B 41 70.810 70.520 82.050 1.00 0.22 SEGB N +ATOM 831 C4 DG B 41 71.910 69.720 82.060 1.00 0.22 SEGB C +ATOM 832 C3' DG B 41 70.090 65.150 82.200 1.00 0.22 SEGB C +ATOM 833 C2' DG B 41 70.870 66.210 81.420 1.00 0.22 SEGB C +ATOM 834 O3' DG B 41 68.700 65.020 81.930 1.00 0.22 SEGB O +ATOM 835 P DA B 42 68.110 64.900 80.460 1.00 0.10 SEGB P +ATOM 836 O1P DA B 42 66.800 64.250 80.540 1.00 0.10 SEGB O +ATOM 837 O2P DA B 42 69.140 64.320 79.570 1.00 0.10 SEGB O +ATOM 838 O5' DA B 42 67.890 66.440 80.120 1.00 0.10 SEGB O +ATOM 839 C5' DA B 42 67.050 67.230 80.970 1.00 0.10 SEGB C +ATOM 840 C4' DA B 42 66.610 68.560 80.370 1.00 0.10 SEGB C +ATOM 841 O4' DA B 42 67.680 69.500 80.340 1.00 0.10 SEGB O +ATOM 842 C1' DA B 42 67.950 69.880 79.000 1.00 0.10 SEGB C +ATOM 843 N9 DA B 42 69.420 69.910 78.820 1.00 0.10 SEGB N +ATOM 844 C8 DA B 42 70.280 68.840 78.790 1.00 0.10 SEGB C +ATOM 845 N7 DA B 42 71.540 69.150 78.650 1.00 0.10 SEGB N +ATOM 846 C5 DA B 42 71.490 70.550 78.590 1.00 0.10 SEGB C +ATOM 847 C6 DA B 42 72.460 71.560 78.480 1.00 0.10 SEGB C +ATOM 848 N6 DA B 42 73.750 71.330 78.350 1.00 0.10 SEGB N +ATOM 849 N1 DA B 42 72.140 72.850 78.470 1.00 0.10 SEGB N +ATOM 850 C2 DA B 42 70.850 73.160 78.570 1.00 0.10 SEGB C +ATOM 851 N3 DA B 42 69.820 72.330 78.680 1.00 0.10 SEGB N +ATOM 852 C4 DA B 42 70.210 71.020 78.700 1.00 0.10 SEGB C +ATOM 853 C3' DA B 42 66.070 68.390 78.950 1.00 0.10 SEGB C +ATOM 854 C2' DA B 42 67.280 68.820 78.120 1.00 0.10 SEGB C +ATOM 855 O3' DA B 42 64.900 69.190 78.810 1.00 0.10 SEGB O +ATOM 856 P DA B 43 64.210 69.460 77.410 1.00 0.35 SEGB P +ATOM 857 O1P DA B 43 62.800 69.810 77.660 1.00 0.35 SEGB O +ATOM 858 O2P DA B 43 64.510 68.330 76.510 1.00 0.35 SEGB O +ATOM 859 O5' DA B 43 64.980 70.770 76.920 1.00 0.35 SEGB O +ATOM 860 C5' DA B 43 64.910 71.950 77.720 1.00 0.35 SEGB C +ATOM 861 C4' DA B 43 65.310 73.230 77.000 1.00 0.35 SEGB C +ATOM 862 O4' DA B 43 66.730 73.360 76.930 1.00 0.35 SEGB O +ATOM 863 C1' DA B 43 67.140 73.410 75.580 1.00 0.35 SEGB C +ATOM 864 N9 DA B 43 68.320 72.530 75.430 1.00 0.35 SEGB N +ATOM 865 C8 DA B 43 68.370 71.150 75.410 1.00 0.35 SEGB C +ATOM 866 N7 DA B 43 69.570 70.650 75.260 1.00 0.35 SEGB N +ATOM 867 C5 DA B 43 70.370 71.800 75.200 1.00 0.35 SEGB C +ATOM 868 C6 DA B 43 71.750 72.050 75.070 1.00 0.35 SEGB C +ATOM 869 N6 DA B 43 72.660 71.110 74.940 1.00 0.35 SEGB N +ATOM 870 N1 DA B 43 72.250 73.290 75.050 1.00 0.35 SEGB N +ATOM 871 C2 DA B 43 71.390 74.300 75.150 1.00 0.35 SEGB C +ATOM 872 N3 DA B 43 70.070 74.230 75.270 1.00 0.35 SEGB N +ATOM 873 C4 DA B 43 69.620 72.950 75.300 1.00 0.35 SEGB C +ATOM 874 C3' DA B 43 64.720 73.300 75.600 1.00 0.35 SEGB C +ATOM 875 C2' DA B 43 65.940 72.920 74.760 1.00 0.35 SEGB C +ATOM 876 O3' DA B 43 64.140 74.580 75.380 1.00 0.35 SEGB O +ATOM 877 P DT B 44 63.780 75.130 73.920 1.00 0.19 SEGB P +ATOM 878 O1P DT B 44 62.700 76.140 74.070 1.00 0.19 SEGB O +ATOM 879 O2P DT B 44 63.590 73.980 73.010 1.00 0.19 SEGB O +ATOM 880 O5' DT B 44 65.130 75.870 73.550 1.00 0.19 SEGB O +ATOM 881 C5' DT B 44 65.650 76.890 74.400 1.00 0.19 SEGB C +ATOM 882 C4' DT B 44 66.860 77.600 73.780 1.00 0.19 SEGB C +ATOM 883 O4' DT B 44 67.970 76.710 73.700 1.00 0.19 SEGB O +ATOM 884 C1' DT B 44 68.430 76.640 72.370 1.00 0.19 SEGB C +ATOM 885 N1 DT B 44 68.940 75.260 72.110 1.00 0.19 SEGB N +ATOM 886 C6 DT B 44 68.080 74.180 72.050 1.00 0.19 SEGB C +ATOM 887 C5 DT B 44 68.540 72.920 71.850 1.00 0.19 SEGB C +ATOM 888 C7 DT B 44 67.550 71.770 71.770 1.00 0.19 SEGB C +ATOM 889 C4 DT B 44 69.970 72.660 71.700 1.00 0.19 SEGB C +ATOM 890 O4 DT B 44 70.500 71.570 71.500 1.00 0.19 SEGB O +ATOM 891 N3 DT B 44 70.760 73.790 71.780 1.00 0.19 SEGB N +ATOM 892 C2 DT B 44 70.330 75.080 71.970 1.00 0.19 SEGB C +ATOM 893 O2 DT B 44 71.150 76.000 71.970 1.00 0.19 SEGB O +ATOM 894 C3' DT B 44 66.540 78.100 72.370 1.00 0.19 SEGB C +ATOM 895 C2' DT B 44 67.220 77.030 71.520 1.00 0.19 SEGB C +ATOM 896 O3' DT B 44 67.010 79.420 72.180 1.00 0.19 SEGB O +ATOM 897 P DC B 45 66.950 80.160 70.760 1.00 0.27 SEGB P +ATOM 898 O1P DC B 45 66.770 81.600 71.010 1.00 0.27 SEGB O +ATOM 899 O2P DC B 45 65.960 79.460 69.900 1.00 0.27 SEGB O +ATOM 900 O5' DC B 45 68.430 79.900 70.210 1.00 0.27 SEGB O +ATOM 901 C5' DC B 45 69.540 80.490 70.880 1.00 0.27 SEGB C +ATOM 902 C4' DC B 45 70.850 80.380 70.100 1.00 0.27 SEGB C +ATOM 903 O4' DC B 45 71.370 79.050 70.190 1.00 0.27 SEGB O +ATOM 904 C1' DC B 45 71.570 78.520 68.890 1.00 0.27 SEGB C +ATOM 905 N1 DC B 45 71.140 77.100 68.840 1.00 0.27 SEGB N +ATOM 906 C6 DC B 45 69.810 76.780 68.970 1.00 0.27 SEGB C +ATOM 907 C5 DC B 45 69.400 75.500 68.800 1.00 0.27 SEGB C +ATOM 908 C4 DC B 45 70.390 74.540 68.500 1.00 0.27 SEGB C +ATOM 909 N4 DC B 45 70.060 73.290 68.360 1.00 0.27 SEGB N +ATOM 910 N3 DC B 45 71.680 74.810 68.410 1.00 0.27 SEGB N +ATOM 911 C2 DC B 45 72.080 76.090 68.580 1.00 0.27 SEGB C +ATOM 912 O2 DC B 45 73.280 76.330 68.470 1.00 0.27 SEGB O +ATOM 913 C3' DC B 45 70.670 80.760 68.620 1.00 0.27 SEGB C +ATOM 914 C2' DC B 45 70.740 79.390 67.960 1.00 0.27 SEGB C +ATOM 915 O3' DC B 45 71.630 81.720 68.190 1.00 0.27 SEGB O +ATOM 916 P DA B 46 71.940 82.000 66.640 1.00 0.09 SEGB P +ATOM 917 O1P DA B 46 72.410 83.390 66.500 1.00 0.09 SEGB O +ATOM 918 O2P DA B 46 70.790 81.560 65.810 1.00 0.09 SEGB O +ATOM 919 O5' DA B 46 73.150 81.010 66.390 1.00 0.09 SEGB O +ATOM 920 C5' DA B 46 74.280 81.030 67.250 1.00 0.09 SEGB C +ATOM 921 C4' DA B 46 75.490 80.280 66.700 1.00 0.09 SEGB C +ATOM 922 O4' DA B 46 75.310 78.870 66.700 1.00 0.09 SEGB O +ATOM 923 C1' DA B 46 75.230 78.380 65.370 1.00 0.09 SEGB C +ATOM 924 N9 DA B 46 74.030 77.530 65.250 1.00 0.09 SEGB N +ATOM 925 C8 DA B 46 72.710 77.920 65.210 1.00 0.09 SEGB C +ATOM 926 N7 DA B 46 71.850 76.940 65.100 1.00 0.09 SEGB N +ATOM 927 C5 DA B 46 72.690 75.810 65.060 1.00 0.09 SEGB C +ATOM 928 C6 DA B 46 72.480 74.420 64.950 1.00 0.09 SEGB C +ATOM 929 N6 DA B 46 71.310 73.840 64.810 1.00 0.09 SEGB N +ATOM 930 N1 DA B 46 73.500 73.550 64.940 1.00 0.09 SEGB N +ATOM 931 C2 DA B 46 74.730 74.050 65.010 1.00 0.09 SEGB C +ATOM 932 N3 DA B 46 75.090 75.320 65.120 1.00 0.09 SEGB N +ATOM 933 C4 DA B 46 74.010 76.160 65.150 1.00 0.09 SEGB C +ATOM 934 C3' DA B 46 75.860 80.700 65.270 1.00 0.09 SEGB C +ATOM 935 C2' DA B 46 75.160 79.610 64.460 1.00 0.09 SEGB C +ATOM 936 O3' DA B 46 77.270 80.730 65.160 1.00 0.09 SEGB O +ATOM 937 P DG B 47 78.030 80.860 63.760 1.00 0.11 SEGB P +ATOM 938 O1P DG B 47 79.350 81.440 64.080 1.00 0.11 SEGB O +ATOM 939 O2P DG B 47 77.160 81.560 62.790 1.00 0.11 SEGB O +ATOM 940 O5' DG B 47 78.210 79.320 63.370 1.00 0.11 SEGB O +ATOM 941 C5' DG B 47 78.960 78.460 64.210 1.00 0.11 SEGB C +ATOM 942 C4' DG B 47 79.350 77.130 63.540 1.00 0.11 SEGB C +ATOM 943 O4' DG B 47 78.250 76.240 63.480 1.00 0.11 SEGB O +ATOM 944 C1' DG B 47 77.960 75.920 62.130 1.00 0.11 SEGB C +ATOM 945 N9 DG B 47 76.500 75.920 61.930 1.00 0.11 SEGB N +ATOM 946 C8 DG B 47 75.640 76.990 61.870 1.00 0.11 SEGB C +ATOM 947 N7 DG B 47 74.380 76.680 61.730 1.00 0.11 SEGB N +ATOM 948 C5 DG B 47 74.400 75.280 61.680 1.00 0.11 SEGB C +ATOM 949 C6 DG B 47 73.340 74.310 61.550 1.00 0.11 SEGB C +ATOM 950 O6 DG B 47 72.130 74.500 61.480 1.00 0.11 SEGB O +ATOM 951 N1 DG B 47 73.780 73.010 61.520 1.00 0.11 SEGB N +ATOM 952 C2 DG B 47 75.090 72.650 61.610 1.00 0.11 SEGB C +ATOM 953 N2 DG B 47 75.360 71.380 61.520 1.00 0.11 SEGB N +ATOM 954 N3 DG B 47 76.100 73.500 61.750 1.00 0.11 SEGB N +ATOM 955 C4 DG B 47 75.690 74.810 61.780 1.00 0.11 SEGB C +ATOM 956 C3' DG B 47 79.910 77.310 62.130 1.00 0.11 SEGB C +ATOM 957 C2' DG B 47 78.680 76.990 61.300 1.00 0.11 SEGB C +ATOM 958 O3' DG B 47 81.020 76.430 61.980 1.00 0.11 SEGB O +ATOM 959 P DC B 48 81.700 76.150 60.570 1.00 0.26 SEGB P +ATOM 960 O1P DC B 48 83.120 75.790 60.790 1.00 0.26 SEGB O +ATOM 961 O2P DC B 48 81.400 77.260 59.650 1.00 0.26 SEGB O +ATOM 962 O5' DC B 48 80.920 74.860 60.100 1.00 0.26 SEGB O +ATOM 963 C5' DC B 48 81.060 73.650 60.840 1.00 0.26 SEGB C +ATOM 964 C4' DC B 48 80.570 72.440 60.060 1.00 0.26 SEGB C +ATOM 965 O4' DC B 48 79.150 72.430 60.000 1.00 0.26 SEGB O +ATOM 966 C1' DC B 48 78.720 72.380 58.650 1.00 0.26 SEGB C +ATOM 967 N1 DC B 48 77.530 73.260 58.510 1.00 0.26 SEGB N +ATOM 968 C6 DC B 48 77.640 74.630 58.590 1.00 0.26 SEGB C +ATOM 969 C5 DC B 48 76.540 75.420 58.480 1.00 0.26 SEGB C +ATOM 970 C4 DC B 48 75.300 74.770 58.290 1.00 0.26 SEGB C +ATOM 971 N4 DC B 48 74.200 75.460 58.210 1.00 0.26 SEGB N +ATOM 972 N3 DC B 48 75.150 73.460 58.250 1.00 0.26 SEGB N +ATOM 973 C2 DC B 48 76.260 72.680 58.360 1.00 0.26 SEGB C +ATOM 974 O2 DC B 48 76.090 71.460 58.320 1.00 0.26 SEGB O +ATOM 975 C3' DC B 48 81.140 72.410 58.640 1.00 0.26 SEGB C +ATOM 976 C2' DC B 48 79.930 72.820 57.810 1.00 0.26 SEGB C +ATOM 977 O3' DC B 48 81.690 71.120 58.400 1.00 0.26 SEGB O +ATOM 978 P DG B 49 82.100 70.600 56.940 1.00 0.35 SEGB P +ATOM 979 O1P DG B 49 83.120 69.550 57.090 1.00 0.35 SEGB O +ATOM 980 O2P DG B 49 82.400 71.740 56.060 1.00 0.35 SEGB O +ATOM 981 O5' DG B 49 80.740 69.920 56.480 1.00 0.35 SEGB O +ATOM 982 C5' DG B 49 80.200 68.850 57.250 1.00 0.35 SEGB C +ATOM 983 C4' DG B 49 79.060 68.110 56.550 1.00 0.35 SEGB C +ATOM 984 O4' DG B 49 77.860 68.880 56.580 1.00 0.35 SEGB O +ATOM 985 C1' DG B 49 77.430 69.150 55.250 1.00 0.35 SEGB C +ATOM 986 N9 DG B 49 76.950 70.540 55.140 1.00 0.35 SEGB N +ATOM 987 C8 DG B 49 77.690 71.700 55.120 1.00 0.35 SEGB C +ATOM 988 N7 DG B 49 76.980 72.800 55.030 1.00 0.35 SEGB N +ATOM 989 C5 DG B 49 75.660 72.330 54.980 1.00 0.35 SEGB C +ATOM 990 C6 DG B 49 74.410 73.030 54.890 1.00 0.35 SEGB C +ATOM 991 O6 DG B 49 74.200 74.240 54.870 1.00 0.35 SEGB O +ATOM 992 N1 DG B 49 73.320 72.190 54.820 1.00 0.35 SEGB N +ATOM 993 C2 DG B 49 73.400 70.840 54.850 1.00 0.35 SEGB C +ATOM 994 N2 DG B 49 72.290 70.180 54.780 1.00 0.35 SEGB N +ATOM 995 N3 DG B 49 74.530 70.140 54.970 1.00 0.35 SEGB N +ATOM 996 C4 DG B 49 75.640 70.950 55.020 1.00 0.35 SEGB C +ATOM 997 C3' DG B 49 79.400 67.770 55.090 1.00 0.35 SEGB C +ATOM 998 C2' DG B 49 78.650 68.880 54.360 1.00 0.35 SEGB C +ATOM 999 O3' DG B 49 78.970 66.440 54.840 1.00 0.35 SEGB O +ATOM 1000 P DA B 50 78.920 65.790 53.390 1.00 0.31 SEGB P +ATOM 1001 O1P DA B 50 79.120 64.330 53.510 1.00 0.31 SEGB O +ATOM 1002 O2P DA B 50 79.770 66.550 52.450 1.00 0.31 SEGB O +ATOM 1003 O5' DA B 50 77.380 66.060 53.030 1.00 0.31 SEGB O +ATOM 1004 C5' DA B 50 76.380 65.580 53.910 1.00 0.31 SEGB C +ATOM 1005 C4' DA B 50 74.990 65.450 53.270 1.00 0.31 SEGB C +ATOM 1006 O4' DA B 50 74.310 66.690 53.200 1.00 0.31 SEGB O +ATOM 1007 C1' DA B 50 74.200 67.120 51.850 1.00 0.31 SEGB C +ATOM 1008 N9 DA B 50 74.690 68.520 51.750 1.00 0.31 SEGB N +ATOM 1009 C8 DA B 50 75.980 68.990 51.780 1.00 0.31 SEGB C +ATOM 1010 N7 DA B 50 76.100 70.280 51.660 1.00 0.31 SEGB N +ATOM 1011 C5 DA B 50 74.760 70.710 51.570 1.00 0.31 SEGB C +ATOM 1012 C6 DA B 50 74.110 71.960 51.460 1.00 0.31 SEGB C +ATOM 1013 N6 DA B 50 74.730 73.130 51.400 1.00 0.31 SEGB N +ATOM 1014 N1 DA B 50 72.780 72.060 51.430 1.00 0.31 SEGB N +ATOM 1015 C2 DA B 50 72.080 70.930 51.480 1.00 0.31 SEGB C +ATOM 1016 N3 DA B 50 72.540 69.680 51.560 1.00 0.31 SEGB N +ATOM 1017 C4 DA B 50 73.900 69.640 51.620 1.00 0.31 SEGB C +ATOM 1018 C3' DA B 50 75.030 64.850 51.860 1.00 0.31 SEGB C +ATOM 1019 C2' DA B 50 75.010 66.130 51.020 1.00 0.31 SEGB C +ATOM 1020 O3' DA B 50 73.920 63.970 51.720 1.00 0.31 SEGB O +ATOM 1021 P DT B 51 73.340 63.430 50.330 1.00 0.14 SEGB P +ATOM 1022 O1P DT B 51 72.480 62.270 50.620 1.00 0.14 SEGB O +ATOM 1023 O2P DT B 51 74.410 63.290 49.330 1.00 0.14 SEGB O +ATOM 1024 O5' DT B 51 72.380 64.620 49.900 1.00 0.14 SEGB O +ATOM 1025 C5' DT B 51 71.240 64.920 50.690 1.00 0.14 SEGB C +ATOM 1026 C4' DT B 51 70.220 65.770 49.970 1.00 0.14 SEGB C +ATOM 1027 O4' DT B 51 70.660 67.120 49.940 1.00 0.14 SEGB O +ATOM 1028 C1' DT B 51 70.720 67.570 48.600 1.00 0.14 SEGB C +ATOM 1029 N1 DT B 51 71.900 68.460 48.440 1.00 0.14 SEGB N +ATOM 1030 C6 DT B 51 73.190 67.940 48.420 1.00 0.14 SEGB C +ATOM 1031 C5 DT B 51 74.260 68.750 48.240 1.00 0.14 SEGB C +ATOM 1032 C7 DT B 51 75.650 68.140 48.180 1.00 0.14 SEGB C +ATOM 1033 C4 DT B 51 74.100 70.190 48.090 1.00 0.14 SEGB C +ATOM 1034 O4 DT B 51 75.010 70.990 47.930 1.00 0.14 SEGB O +ATOM 1035 N3 DT B 51 72.790 70.630 48.140 1.00 0.14 SEGB N +ATOM 1036 C2 DT B 51 71.680 69.840 48.310 1.00 0.14 SEGB C +ATOM 1037 O2 DT B 51 70.560 70.350 48.350 1.00 0.14 SEGB O +ATOM 1038 C3' DT B 51 69.980 65.280 48.540 1.00 0.14 SEGB C +ATOM 1039 C2' DT B 51 70.790 66.300 47.740 1.00 0.14 SEGB C +ATOM 1040 O3' DT B 51 68.600 65.250 48.270 1.00 0.14 SEGB O +ATOM 1041 P DC B 52 68.000 65.070 46.810 1.00 0.19 SEGB P +ATOM 1042 O1P DC B 52 66.710 64.380 46.960 1.00 0.19 SEGB O +ATOM 1043 O2P DC B 52 69.030 64.510 45.900 1.00 0.19 SEGB O +ATOM 1044 O5' DC B 52 67.740 66.590 46.430 1.00 0.19 SEGB O +ATOM 1045 C5' DC B 52 66.910 67.380 47.260 1.00 0.19 SEGB C +ATOM 1046 C4' DC B 52 66.540 68.730 46.640 1.00 0.19 SEGB C +ATOM 1047 O4' DC B 52 67.660 69.600 46.580 1.00 0.19 SEGB O +ATOM 1048 C1' DC B 52 67.960 69.940 45.230 1.00 0.19 SEGB C +ATOM 1049 N1 DC B 52 69.440 69.910 45.050 1.00 0.19 SEGB N +ATOM 1050 C6 DC B 52 70.140 68.730 45.140 1.00 0.19 SEGB C +ATOM 1051 C5 DC B 52 71.490 68.720 45.020 1.00 0.19 SEGB C +ATOM 1052 C4 DC B 52 72.130 69.970 44.800 1.00 0.19 SEGB C +ATOM 1053 N4 DC B 52 73.420 70.010 44.620 1.00 0.19 SEGB N +ATOM 1054 N3 DC B 52 71.480 71.110 44.710 1.00 0.19 SEGB N +ATOM 1055 C2 DC B 52 70.140 71.110 44.850 1.00 0.19 SEGB C +ATOM 1056 O2 DC B 52 69.550 72.190 44.800 1.00 0.19 SEGB O +ATOM 1057 C3' DC B 52 65.970 68.600 45.230 1.00 0.19 SEGB C +ATOM 1058 C2' DC B 52 67.190 68.920 44.380 1.00 0.19 SEGB C +ATOM 1059 O3' DC B 52 64.870 69.500 45.100 1.00 0.19 SEGB O +ATOM 1060 P DA B 53 64.100 69.680 43.720 1.00 0.07 SEGB P +ATOM 1061 O1P DA B 53 62.700 70.100 43.980 1.00 0.07 SEGB O +ATOM 1062 O2P DA B 53 64.340 68.500 42.860 1.00 0.07 SEGB O +ATOM 1063 O5' DA B 53 64.860 70.940 43.130 1.00 0.07 SEGB O +ATOM 1064 C5' DA B 53 64.790 72.180 43.850 1.00 0.07 SEGB C +ATOM 1065 C4' DA B 53 65.320 73.380 43.080 1.00 0.07 SEGB C +ATOM 1066 O4' DA B 53 66.740 73.370 43.050 1.00 0.07 SEGB O +ATOM 1067 C1' DA B 53 67.170 73.390 41.700 1.00 0.07 SEGB C +ATOM 1068 N9 DA B 53 68.350 72.510 41.580 1.00 0.07 SEGB N +ATOM 1069 C8 DA B 53 68.400 71.130 41.590 1.00 0.07 SEGB C +ATOM 1070 N7 DA B 53 69.600 70.620 41.510 1.00 0.07 SEGB N +ATOM 1071 C5 DA B 53 70.400 71.770 41.420 1.00 0.07 SEGB C +ATOM 1072 C6 DA B 53 71.790 72.010 41.290 1.00 0.07 SEGB C +ATOM 1073 N6 DA B 53 72.700 71.060 41.190 1.00 0.07 SEGB N +ATOM 1074 N1 DA B 53 72.280 73.240 41.230 1.00 0.07 SEGB N +ATOM 1075 C2 DA B 53 71.430 74.260 41.290 1.00 0.07 SEGB C +ATOM 1076 N3 DA B 53 70.110 74.200 41.390 1.00 0.07 SEGB N +ATOM 1077 C4 DA B 53 69.660 72.920 41.460 1.00 0.07 SEGB C +ATOM 1078 C3' DA B 53 64.780 73.410 41.660 1.00 0.07 SEGB C +ATOM 1079 C2' DA B 53 65.990 72.890 40.880 1.00 0.07 SEGB C +ATOM 1080 O3' DA B 53 64.330 74.720 41.360 1.00 0.07 SEGB O +ATOM 1081 P DG B 54 64.020 75.200 39.880 1.00 0.17 SEGB P +ATOM 1082 O1P DG B 54 63.010 76.280 39.950 1.00 0.17 SEGB O +ATOM 1083 O2P DG B 54 63.740 74.010 39.050 1.00 0.17 SEGB O +ATOM 1084 O5' DG B 54 65.430 75.840 39.530 1.00 0.17 SEGB O +ATOM 1085 C5' DG B 54 65.930 76.910 40.330 1.00 0.17 SEGB C +ATOM 1086 C4' DG B 54 66.980 77.780 39.640 1.00 0.17 SEGB C +ATOM 1087 O4' DG B 54 68.260 77.140 39.600 1.00 0.17 SEGB O +ATOM 1088 C1' DG B 54 68.560 76.770 38.260 1.00 0.17 SEGB C +ATOM 1089 N9 DG B 54 69.020 75.350 38.210 1.00 0.17 SEGB N +ATOM 1090 C8 DG B 54 68.260 74.210 38.210 1.00 0.17 SEGB C +ATOM 1091 N7 DG B 54 68.940 73.100 38.110 1.00 0.17 SEGB N +ATOM 1092 C5 DG B 54 70.270 73.550 38.040 1.00 0.17 SEGB C +ATOM 1093 C6 DG B 54 71.510 72.830 37.920 1.00 0.17 SEGB C +ATOM 1094 O6 DG B 54 71.700 71.610 37.850 1.00 0.17 SEGB O +ATOM 1095 N1 DG B 54 72.620 73.640 37.890 1.00 0.17 SEGB N +ATOM 1096 C2 DG B 54 72.570 74.990 37.990 1.00 0.17 SEGB C +ATOM 1097 N2 DG B 54 73.710 75.610 37.950 1.00 0.17 SEGB N +ATOM 1098 N3 DG B 54 71.450 75.710 38.110 1.00 0.17 SEGB N +ATOM 1099 C4 DG B 54 70.320 74.930 38.120 1.00 0.17 SEGB C +ATOM 1100 C3' DG B 54 66.570 78.140 38.210 1.00 0.17 SEGB C +ATOM 1101 C2' DG B 54 67.300 77.030 37.440 1.00 0.17 SEGB C +ATOM 1102 O3' DG B 54 66.940 79.490 37.940 1.00 0.17 SEGB O +ATOM 1103 P DG B 55 67.110 80.080 36.470 1.00 0.38 SEGB P +ATOM 1104 O1P DG B 55 67.020 81.560 36.530 1.00 0.38 SEGB O +ATOM 1105 O2P DG B 55 66.210 79.360 35.550 1.00 0.38 SEGB O +ATOM 1106 O5' DG B 55 68.620 79.690 36.160 1.00 0.38 SEGB O +ATOM 1107 C5' DG B 55 69.670 80.180 36.990 1.00 0.38 SEGB C +ATOM 1108 C4' DG B 55 70.980 80.420 36.230 1.00 0.38 SEGB C +ATOM 1109 O4' DG B 55 71.740 79.220 36.130 1.00 0.38 SEGB O +ATOM 1110 C1' DG B 55 71.700 78.700 34.810 1.00 0.38 SEGB C +ATOM 1111 N9 DG B 55 71.220 77.300 34.830 1.00 0.38 SEGB N +ATOM 1112 C8 DG B 55 69.930 76.840 34.890 1.00 0.38 SEGB C +ATOM 1113 N7 DG B 55 69.790 75.550 34.780 1.00 0.38 SEGB N +ATOM 1114 C5 DG B 55 71.120 75.100 34.660 1.00 0.38 SEGB C +ATOM 1115 C6 DG B 55 71.670 73.790 34.520 1.00 0.38 SEGB C +ATOM 1116 O6 DG B 55 71.090 72.710 34.420 1.00 0.38 SEGB O +ATOM 1117 N1 DG B 55 73.050 73.770 34.510 1.00 0.38 SEGB N +ATOM 1118 C2 DG B 55 73.820 74.880 34.580 1.00 0.38 SEGB C +ATOM 1119 N2 DG B 55 75.110 74.720 34.530 1.00 0.38 SEGB N +ATOM 1120 N3 DG B 55 73.360 76.120 34.660 1.00 0.38 SEGB N +ATOM 1121 C4 DG B 55 71.990 76.170 34.720 1.00 0.38 SEGB C +ATOM 1122 C3' DG B 55 70.780 80.960 34.810 1.00 0.38 SEGB C +ATOM 1123 C2' DG B 55 70.790 79.640 34.020 1.00 0.38 SEGB C +ATOM 1124 O3' DG B 55 71.810 81.910 34.510 1.00 0.38 SEGB O +ATOM 1125 P DG B 56 72.290 82.260 33.030 1.00 0.32 SEGB P +ATOM 1126 O1P DG B 56 73.010 83.550 33.060 1.00 0.32 SEGB O +ATOM 1127 O2P DG B 56 71.150 82.100 32.100 1.00 0.32 SEGB O +ATOM 1128 O5' DG B 56 73.340 81.100 32.780 1.00 0.32 SEGB O +ATOM 1129 C5' DG B 56 74.480 80.970 33.610 1.00 0.32 SEGB C +ATOM 1130 C4' DG B 56 75.590 80.140 32.970 1.00 0.32 SEGB C +ATOM 1131 O4' DG B 56 75.250 78.760 32.980 1.00 0.32 SEGB O +ATOM 1132 C1' DG B 56 75.170 78.270 31.650 1.00 0.32 SEGB C +ATOM 1133 N9 DG B 56 73.990 77.390 31.500 1.00 0.32 SEGB N +ATOM 1134 C8 DG B 56 72.660 77.740 31.480 1.00 0.32 SEGB C +ATOM 1135 N7 DG B 56 71.830 76.750 31.330 1.00 0.32 SEGB N +ATOM 1136 C5 DG B 56 72.670 75.640 31.240 1.00 0.32 SEGB C +ATOM 1137 C6 DG B 56 72.380 74.240 31.090 1.00 0.32 SEGB C +ATOM 1138 O6 DG B 56 71.300 73.670 30.990 1.00 0.32 SEGB O +ATOM 1139 N1 DG B 56 73.500 73.440 31.060 1.00 0.32 SEGB N +ATOM 1140 C2 DG B 56 74.770 73.920 31.170 1.00 0.32 SEGB C +ATOM 1141 N2 DG B 56 75.720 73.030 31.180 1.00 0.32 SEGB N +ATOM 1142 N3 DG B 56 75.090 75.200 31.270 1.00 0.32 SEGB N +ATOM 1143 C4 DG B 56 74.000 76.020 31.330 1.00 0.32 SEGB C +ATOM 1144 C3' DG B 56 75.840 80.590 31.520 1.00 0.32 SEGB C +ATOM 1145 C2' DG B 56 75.070 79.510 30.770 1.00 0.32 SEGB C +ATOM 1146 O3' DG B 56 77.230 80.690 31.230 1.00 0.32 SEGB O +ATOM 1147 P DT B 57 77.790 80.780 29.740 1.00 0.29 SEGB P +ATOM 1148 O1P DT B 57 79.080 81.510 29.730 1.00 0.29 SEGB O +ATOM 1149 O2P DT B 57 76.740 81.240 28.820 1.00 0.29 SEGB O +ATOM 1150 O5' DT B 57 78.090 79.250 29.420 1.00 0.29 SEGB O +ATOM 1151 C5' DT B 57 78.980 78.490 30.230 1.00 0.29 SEGB C +ATOM 1152 C4' DT B 57 79.440 77.200 29.530 1.00 0.29 SEGB C +ATOM 1153 O4' DT B 57 78.380 76.240 29.520 1.00 0.29 SEGB O +ATOM 1154 C1' DT B 57 77.990 75.960 28.190 1.00 0.29 SEGB C +ATOM 1155 N1 DT B 57 76.500 75.910 28.090 1.00 0.29 SEGB N 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72.750 26.070 1.00 0.07 SEGB C +ATOM 1173 O4' DT B 58 79.390 72.720 26.120 1.00 0.07 SEGB O +ATOM 1174 C1' DT B 58 78.860 72.570 24.820 1.00 0.07 SEGB C +ATOM 1175 N1 DT B 58 77.630 73.390 24.700 1.00 0.07 SEGB N +ATOM 1176 C6 DT B 58 77.710 74.770 24.650 1.00 0.07 SEGB C +ATOM 1177 C5 DT B 58 76.600 75.540 24.520 1.00 0.07 SEGB C +ATOM 1178 C7 DT B 58 76.730 77.050 24.410 1.00 0.07 SEGB C +ATOM 1179 C4 DT B 58 75.280 74.920 24.470 1.00 0.07 SEGB C +ATOM 1180 O4 DT B 58 74.220 75.540 24.390 1.00 0.07 SEGB O +ATOM 1181 N3 DT B 58 75.280 73.550 24.550 1.00 0.07 SEGB N +ATOM 1182 C2 DT B 58 76.390 72.740 24.660 1.00 0.07 SEGB C +ATOM 1183 O2 DT B 58 76.260 71.510 24.700 1.00 0.07 SEGB O +ATOM 1184 C3' DT B 58 81.260 72.630 24.600 1.00 0.07 SEGB C +ATOM 1185 C2' DT B 58 79.980 73.010 23.870 1.00 0.07 SEGB C +ATOM 1186 O3' DT B 58 81.750 71.330 24.330 1.00 0.07 SEGB O +ATOM 1187 P DA B 59 81.990 70.780 22.850 1.00 0.16 SEGB P +ATOM 1188 O1P DA B 59 83.060 69.770 22.900 1.00 0.16 SEGB O 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67.720 21.420 1.00 0.16 SEGB C +ATOM 1206 C2' DA B 59 78.600 68.770 20.610 1.00 0.16 SEGB C +ATOM 1207 O3' DA B 59 78.910 66.390 21.300 1.00 0.16 SEGB O +ATOM 1208 P DG B 60 78.810 65.630 19.920 1.00 0.26 SEGB P +ATOM 1209 O1P DG B 60 78.890 64.190 20.230 1.00 0.26 SEGB O +ATOM 1210 O2P DG B 60 79.760 66.230 18.950 1.00 0.26 SEGB O +ATOM 1211 O5' DG B 60 77.330 65.990 19.500 1.00 0.26 SEGB O +ATOM 1212 C5' DG B 60 76.230 65.540 20.290 1.00 0.26 SEGB C +ATOM 1213 C4' DG B 60 74.920 65.560 19.500 1.00 0.26 SEGB C +ATOM 1214 O4' DG B 60 74.430 66.890 19.400 1.00 0.26 SEGB O +ATOM 1215 C1' DG B 60 74.340 67.280 18.040 1.00 0.26 SEGB C +ATOM 1216 N9 DG B 60 74.820 68.680 17.920 1.00 0.26 SEGB N +ATOM 1217 C8 DG B 60 76.100 69.170 17.920 1.00 0.26 SEGB C +ATOM 1218 N7 DG B 60 76.200 70.480 17.890 1.00 0.26 SEGB N +ATOM 1219 C5 DG B 60 74.860 70.890 17.810 1.00 0.26 SEGB C +ATOM 1220 C6 DG B 60 74.260 72.200 17.730 1.00 0.26 SEGB C +ATOM 1221 O6 DG B 60 74.800 73.310 17.730 1.00 0.26 SEGB O +ATOM 1222 N1 DG B 60 72.880 72.170 17.640 1.00 0.26 SEGB N +ATOM 1223 C2 DG B 60 72.150 71.030 17.640 1.00 0.26 SEGB C +ATOM 1224 N2 DG B 60 70.870 71.150 17.470 1.00 0.26 SEGB N +ATOM 1225 N3 DG B 60 72.650 69.810 17.730 1.00 0.26 SEGB N +ATOM 1226 C4 DG B 60 74.010 69.800 17.820 1.00 0.26 SEGB C +ATOM 1227 C3' DG B 60 75.100 64.980 18.090 1.00 0.26 SEGB C +ATOM 1228 C2' DG B 60 75.190 66.270 17.270 1.00 0.26 SEGB C +ATOM 1229 O3' DG B 60 74.040 64.060 17.780 1.00 0.26 SEGB O +ATOM 1230 P DC B 61 73.690 63.610 16.280 1.00 0.13 SEGB P +ATOM 1231 O1P DC B 61 72.990 62.310 16.300 1.00 0.13 SEGB O +ATOM 1232 O2P DC B 61 74.900 63.750 15.450 1.00 0.13 SEGB O +ATOM 1233 O5' DC B 61 72.630 64.740 15.900 1.00 0.13 SEGB O +ATOM 1234 C5' DC B 61 71.490 64.930 16.720 1.00 0.13 SEGB C +ATOM 1235 C4' DC B 61 70.360 65.710 16.040 1.00 0.13 SEGB C +ATOM 1236 O4' DC B 61 70.660 67.100 16.000 1.00 0.13 SEGB O +ATOM 1237 C1' DC B 61 70.780 67.520 14.660 1.00 0.13 SEGB C +ATOM 1238 N1 DC B 61 71.960 68.430 14.550 1.00 0.13 SEGB N +ATOM 1239 C6 DC B 61 73.240 67.940 14.640 1.00 0.13 SEGB C +ATOM 1240 C5 DC B 61 74.290 68.790 14.580 1.00 0.13 SEGB C +ATOM 1241 C4 DC B 61 74.010 70.170 14.470 1.00 0.13 SEGB C +ATOM 1242 N4 DC B 61 74.970 71.030 14.480 1.00 0.13 SEGB N +ATOM 1243 N3 DC B 61 72.790 70.670 14.380 1.00 0.13 SEGB N +ATOM 1244 C2 DC B 61 71.750 69.810 14.420 1.00 0.13 SEGB C +ATOM 1245 O2 DC B 61 70.620 70.300 14.340 1.00 0.13 SEGB O +ATOM 1246 C3' DC B 61 70.060 65.240 14.610 1.00 0.13 SEGB C +ATOM 1247 C2' DC B 61 70.880 66.250 13.820 1.00 0.13 SEGB C +ATOM 1248 O3' DC B 61 68.650 65.260 14.410 1.00 0.13 SEGB O +ATOM 1249 P DA B 62 67.950 65.370 12.980 1.00 0.28 SEGB P +ATOM 1250 O1P DA B 62 66.550 64.930 13.140 1.00 0.28 SEGB O +ATOM 1251 O2P DA B 62 68.790 64.770 11.920 1.00 0.28 SEGB O +ATOM 1252 O5' DA B 62 67.940 66.950 12.790 1.00 0.28 SEGB O +ATOM 1253 C5' DA B 62 67.190 67.790 13.660 1.00 0.28 SEGB C +ATOM 1254 C4' DA B 62 66.630 69.000 12.910 1.00 0.28 SEGB C +ATOM 1255 O4' DA B 62 67.600 70.010 12.730 1.00 0.28 SEGB O +ATOM 1256 C1' DA B 62 67.960 70.110 11.360 1.00 0.28 SEGB C +ATOM 1257 N9 DA B 62 69.440 70.030 11.240 1.00 0.28 SEGB N +ATOM 1258 C8 DA B 62 70.260 68.930 11.310 1.00 0.28 SEGB C +ATOM 1259 N7 DA B 62 71.530 69.180 11.170 1.00 0.28 SEGB N +ATOM 1260 C5 DA B 62 71.550 70.580 11.040 1.00 0.28 SEGB C +ATOM 1261 C6 DA B 62 72.560 71.550 10.900 1.00 0.28 SEGB C +ATOM 1262 N6 DA B 62 73.850 71.290 10.880 1.00 0.28 SEGB N +ATOM 1263 N1 DA B 62 72.270 72.840 10.770 1.00 0.28 SEGB N +ATOM 1264 C2 DA B 62 70.990 73.200 10.770 1.00 0.28 SEGB C +ATOM 1265 N3 DA B 62 69.930 72.420 10.920 1.00 0.28 SEGB N +ATOM 1266 C4 DA B 62 70.280 71.100 11.070 1.00 0.28 SEGB C +ATOM 1267 C3' DA B 62 66.070 68.610 11.540 1.00 0.28 SEGB C +ATOM 1268 C2' DA B 62 67.250 68.970 10.640 1.00 0.28 SEGB C +ATOM 1269 O3' DA B 62 64.850 69.300 11.310 1.00 0.28 SEGB O +ATOM 1270 P DT B 63 64.180 69.410 9.880 1.00 0.10 SEGB P +ATOM 1271 O1P DT B 63 62.760 69.740 10.120 1.00 0.10 SEGB O +ATOM 1272 O2P DT B 63 64.530 68.210 9.090 1.00 0.10 SEGB O +ATOM 1273 O5' DT B 63 64.900 70.730 9.330 1.00 0.10 SEGB O +ATOM 1274 C5' DT B 63 64.810 71.940 10.080 1.00 0.10 SEGB C +ATOM 1275 C4' DT B 63 65.290 73.180 9.340 1.00 0.10 SEGB C +ATOM 1276 O4' DT B 63 66.710 73.190 9.290 1.00 0.10 SEGB O +ATOM 1277 C1' DT B 63 67.130 73.300 7.950 1.00 0.10 SEGB C +ATOM 1278 N1 DT B 63 68.340 72.450 7.790 1.00 0.10 SEGB N +ATOM 1279 C6 DT B 63 68.240 71.070 7.860 1.00 0.10 SEGB C +ATOM 1280 C5 DT B 63 69.320 70.280 7.680 1.00 0.10 SEGB C +ATOM 1281 C7 DT B 63 69.160 68.770 7.750 1.00 0.10 SEGB C +ATOM 1282 C4 DT B 63 70.630 70.860 7.420 1.00 0.10 SEGB C +ATOM 1283 O4 DT B 63 71.660 70.240 7.160 1.00 0.10 SEGB O +ATOM 1284 N3 DT B 63 70.670 72.240 7.460 1.00 0.10 SEGB N +ATOM 1285 C2 DT B 63 69.580 73.070 7.630 1.00 0.10 SEGB C +ATOM 1286 O2 DT B 63 69.740 74.280 7.600 1.00 0.10 SEGB O +ATOM 1287 C3' DT B 63 64.730 73.290 7.920 1.00 0.10 SEGB C +ATOM 1288 C2' DT B 63 65.930 72.850 7.100 1.00 0.10 SEGB C +ATOM 1289 O3' DT B 63 64.270 74.610 7.710 1.00 0.10 SEGB O +ATOM 1290 P DC B 64 63.840 75.200 6.290 1.00 0.03 SEGB P +ATOM 1291 O1P DC B 64 62.780 76.200 6.540 1.00 0.03 SEGB O +ATOM 1292 O2P DC B 64 63.580 74.100 5.330 1.00 0.03 SEGB O +ATOM 1293 O5' DC B 64 65.170 75.940 5.860 1.00 0.03 SEGB O +ATOM 1294 C5' DC B 64 65.670 77.030 6.620 1.00 0.03 SEGB C +ATOM 1295 C4' DC B 64 66.860 77.720 5.950 1.00 0.03 SEGB C +ATOM 1296 O4' DC B 64 67.990 76.850 6.010 1.00 0.03 SEGB O +ATOM 1297 C1' DC B 64 68.540 76.700 4.710 1.00 0.03 SEGB C +ATOM 1298 N1 DC B 64 69.020 75.290 4.550 1.00 0.03 SEGB N +ATOM 1299 C6 DC B 64 68.130 74.250 4.620 1.00 0.03 SEGB C +ATOM 1300 C5 DC B 64 68.550 72.970 4.440 1.00 0.03 SEGB C +ATOM 1301 C4 DC B 64 69.940 72.770 4.200 1.00 0.03 SEGB C +ATOM 1302 N4 DC B 64 70.420 71.570 4.080 1.00 0.03 SEGB N +ATOM 1303 N3 DC B 64 70.810 73.750 4.130 1.00 0.03 SEGB N +ATOM 1304 C2 DC B 64 70.370 75.030 4.300 1.00 0.03 SEGB C +ATOM 1305 O2 DC B 64 71.200 75.930 4.160 1.00 0.03 SEGB O +ATOM 1306 C3' DC B 64 66.540 78.070 4.490 1.00 0.03 SEGB C +ATOM 1307 C2' DC B 64 67.390 77.040 3.760 1.00 0.03 SEGB C +ATOM 1308 O3' DC B 64 66.820 79.440 4.190 1.00 0.03 SEGB O +ATOM 1309 P DT B 65 66.860 80.000 2.690 1.00 0.23 SEGB P +ATOM 1310 O1P DT B 65 66.560 81.450 2.680 1.00 0.23 SEGB O +ATOM 1311 O2P DT B 65 66.070 79.100 1.810 1.00 0.23 SEGB O +ATOM 1312 O5' DT B 65 68.390 79.820 2.330 1.00 0.23 SEGB O +ATOM 1313 C5' DT B 65 69.390 80.420 3.140 1.00 0.23 SEGB C +ATOM 1314 C4' DT B 65 70.780 80.370 2.500 1.00 0.23 SEGB C +ATOM 1315 O4' DT B 65 71.290 79.040 2.490 1.00 0.23 SEGB O +ATOM 1316 C1' DT B 65 71.550 78.630 1.160 1.00 0.23 SEGB C +ATOM 1317 N1 DT B 65 71.160 77.190 1.020 1.00 0.23 SEGB N +ATOM 1318 C6 DT B 65 69.830 76.820 1.040 1.00 0.23 SEGB C +ATOM 1319 C5 DT B 65 69.470 75.520 0.950 1.00 0.23 SEGB C +ATOM 1320 C7 DT B 65 68.000 75.140 0.960 1.00 0.23 SEGB C +ATOM 1321 C4 DT B 65 70.470 74.470 0.850 1.00 0.23 SEGB C +ATOM 1322 O4 DT B 65 70.240 73.270 0.770 1.00 0.23 SEGB O +ATOM 1323 N3 DT B 65 71.780 74.910 0.830 1.00 0.23 SEGB N +ATOM 1324 C2 DT B 65 72.170 76.230 0.880 1.00 0.23 SEGB C +ATOM 1325 O2 DT B 65 73.360 76.500 0.730 1.00 0.23 SEGB O +ATOM 1326 C3' DT B 65 70.790 80.900 1.060 1.00 0.23 SEGB C +ATOM 1327 C2' DT B 65 70.760 79.590 0.280 1.00 0.23 SEGB C +ATOM 1328 O3' DT B 65 71.940 81.690 0.860 1.00 0.23 SEGB O +ATOM 1329 P DC B 66 72.390 82.240 -0.580 1.00 0.26 SEGB P +ATOM 1330 O1P DC B 66 73.090 83.530 -0.360 1.00 0.26 SEGB O +ATOM 1331 O2P DC B 66 71.250 82.170 -1.510 1.00 0.26 SEGB O +ATOM 1332 O5' DC B 66 73.460 81.130 -1.000 1.00 0.26 SEGB O +ATOM 1333 C5' DC B 66 74.620 80.900 -0.220 1.00 0.26 SEGB C +ATOM 1334 C4' DC B 66 75.630 79.980 -0.900 1.00 0.26 SEGB C +ATOM 1335 O4' DC B 66 75.090 78.670 -1.040 1.00 0.26 SEGB O +ATOM 1336 C1' DC B 66 75.080 78.300 -2.400 1.00 0.26 SEGB C +ATOM 1337 N1 DC B 66 73.850 77.490 -2.630 1.00 0.26 SEGB N +ATOM 1338 C6 DC B 66 72.610 78.040 -2.440 1.00 0.26 SEGB C +ATOM 1339 C5 DC B 66 71.510 77.250 -2.430 1.00 0.26 SEGB C +ATOM 1340 C4 DC B 66 71.700 75.850 -2.620 1.00 0.26 SEGB C +ATOM 1341 N4 DC B 66 70.690 75.030 -2.600 1.00 0.26 SEGB N +ATOM 1342 N3 DC B 66 72.870 75.310 -2.870 1.00 0.26 SEGB N +ATOM 1343 C2 DC B 66 73.960 76.110 -2.860 1.00 0.26 SEGB C +ATOM 1344 O2 DC B 66 75.050 75.550 -3.010 1.00 0.26 SEGB O +ATOM 1345 C3' DC B 66 76.020 80.480 -2.300 1.00 0.26 SEGB C +ATOM 1346 C2' DC B 66 75.160 79.600 -3.210 1.00 0.26 SEGB C +ATOM 1347 O3' DC B 66 77.390 80.240 -2.560 1.00 0.26 SEGB O +END diff --git a/scripts/vispdb/dna_std_bb-torsions_avg-jsd.pdb b/scripts/vispdb/dna_std_bb-torsions_avg-jsd.pdb new file mode 100755 index 00000000..c3c15e9b --- /dev/null +++ b/scripts/vispdb/dna_std_bb-torsions_avg-jsd.pdb @@ -0,0 +1,1351 @@ +HEADER +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +ATOM 1 O5' DG A 1 73.070 65.210 -4.750 1.00 0.25 SEGA O +ATOM 2 C5' DG A 1 74.300 65.180 -5.470 1.00 0.25 SEGA C +ATOM 3 C4' DG A 1 75.490 65.840 -4.730 1.00 0.25 SEGA C +ATOM 4 O4' DG A 1 75.260 67.230 -4.580 1.00 0.25 SEGA O +ATOM 5 C1' DG A 1 75.170 67.580 -3.200 1.00 0.25 SEGA C +ATOM 6 N9 DG A 1 74.010 68.480 -3.030 1.00 0.25 SEGA N +ATOM 7 C8 DG A 1 72.680 68.150 -3.020 1.00 0.25 SEGA C +ATOM 8 N7 DG A 1 71.870 69.170 -3.010 1.00 0.25 SEGA N +ATOM 9 C5 DG A 1 72.730 70.270 -2.940 1.00 0.25 SEGA C +ATOM 10 C6 DG A 1 72.460 71.690 -2.890 1.00 0.25 SEGA C +ATOM 11 O6 DG A 1 71.390 72.280 -2.900 1.00 0.25 SEGA O +ATOM 12 N1 DG A 1 73.600 72.460 -2.840 1.00 0.25 SEGA N +ATOM 13 C2 DG A 1 74.860 71.950 -2.810 1.00 0.25 SEGA C +ATOM 14 N2 DG A 1 75.850 72.800 -2.860 1.00 0.25 SEGA N +ATOM 15 N3 DG A 1 75.160 70.650 -2.910 1.00 0.25 SEGA N +ATOM 16 C4 DG A 1 74.050 69.860 -2.950 1.00 0.25 SEGA C +ATOM 17 C3' DG A 1 75.770 65.270 -3.340 1.00 0.25 SEGA C +ATOM 18 C2' DG A 1 75.020 66.250 -2.450 1.00 0.25 SEGA C +ATOM 19 O3' DG A 1 77.170 65.200 -3.150 1.00 0.25 SEGA O +ATOM 20 P DA A 2 77.870 64.970 -1.740 1.00 0.19 SEGA P +ATOM 21 O1P DA A 2 79.180 64.330 -1.980 1.00 0.19 SEGA O +ATOM 22 O2P DA A 2 76.900 64.320 -0.830 1.00 0.19 SEGA O +ATOM 23 O5' DA A 2 78.110 66.480 -1.280 1.00 0.19 SEGA O +ATOM 24 C5' DA A 2 78.960 67.320 -2.050 1.00 0.19 SEGA C +ATOM 25 C4' DA A 2 79.310 68.630 -1.340 1.00 0.19 SEGA C +ATOM 26 O4' DA A 2 78.170 69.480 -1.270 1.00 0.19 SEGA O +ATOM 27 C1' DA A 2 77.880 69.750 0.100 1.00 0.19 SEGA C +ATOM 28 N9 DA A 2 76.410 69.720 0.280 1.00 0.19 SEGA N +ATOM 29 C8 DA A 2 75.560 68.650 0.240 1.00 0.19 SEGA C +ATOM 30 N7 DA A 2 74.290 68.950 0.300 1.00 0.19 SEGA N +ATOM 31 C5 DA A 2 74.320 70.350 0.460 1.00 0.19 SEGA C +ATOM 32 C6 DA A 2 73.350 71.360 0.600 1.00 0.19 SEGA C +ATOM 33 N6 DA A 2 72.050 71.140 0.610 1.00 0.19 SEGA N +ATOM 34 N1 DA A 2 73.690 72.640 0.750 1.00 0.19 SEGA N +ATOM 35 C2 DA A 2 74.980 72.930 0.770 1.00 0.19 SEGA C +ATOM 36 N3 DA A 2 76.010 72.110 0.600 1.00 0.19 SEGA N +ATOM 37 C4 DA A 2 75.610 70.820 0.460 1.00 0.19 SEGA C +ATOM 38 C3' DA A 2 79.850 68.400 0.070 1.00 0.19 SEGA C +ATOM 39 C2' DA A 2 78.600 68.690 0.910 1.00 0.19 SEGA C +ATOM 40 O3' DA A 2 80.940 69.280 0.270 1.00 0.19 SEGA O +ATOM 41 P DG A 3 81.660 69.470 1.680 1.00 0.35 SEGA P +ATOM 42 O1P DG A 3 83.060 69.910 1.420 1.00 0.35 SEGA O +ATOM 43 O2P DG A 3 81.390 68.310 2.550 1.00 0.35 SEGA O +ATOM 44 O5' DG A 3 80.840 70.730 2.220 1.00 0.35 SEGA O +ATOM 45 C5' DG A 3 80.840 71.930 1.470 1.00 0.35 SEGA C +ATOM 46 C4' DG A 3 80.620 73.180 2.300 1.00 0.35 SEGA C +ATOM 47 O4' DG A 3 79.250 73.550 2.400 1.00 0.35 SEGA O +ATOM 48 C1' DG A 3 78.790 73.320 3.720 1.00 0.35 SEGA C +ATOM 49 N9 DG A 3 77.580 72.450 3.740 1.00 0.35 SEGA N +ATOM 50 C8 DG A 3 77.510 71.080 3.730 1.00 0.35 SEGA C +ATOM 51 N7 DG A 3 76.300 70.600 3.850 1.00 0.35 SEGA N +ATOM 52 C5 DG A 3 75.500 71.760 3.900 1.00 0.35 SEGA C +ATOM 53 C6 DG A 3 74.080 71.910 3.970 1.00 0.35 SEGA C +ATOM 54 O6 DG A 3 73.200 71.040 3.980 1.00 0.35 SEGA O +ATOM 55 N1 DG A 3 73.670 73.230 4.010 1.00 0.35 SEGA N +ATOM 56 C2 DG A 3 74.520 74.280 3.930 1.00 0.35 SEGA C +ATOM 57 N2 DG A 3 73.990 75.480 3.930 1.00 0.35 SEGA N +ATOM 58 N3 DG A 3 75.840 74.190 3.830 1.00 0.35 SEGA N +ATOM 59 C4 DG A 3 76.280 72.890 3.830 1.00 0.35 SEGA C +ATOM 60 C3' DG A 3 81.200 73.120 3.720 1.00 0.35 SEGA C +ATOM 61 C2' DG A 3 79.960 72.710 4.500 1.00 0.35 SEGA C +ATOM 62 O3' DG A 3 81.810 74.380 3.990 1.00 0.35 SEGA O +ATOM 63 P DA A 4 82.000 74.970 5.460 1.00 0.29 SEGA P +ATOM 64 O1P DA A 4 83.040 76.020 5.430 1.00 0.29 SEGA O +ATOM 65 O2P DA A 4 82.180 73.840 6.400 1.00 0.29 SEGA O +ATOM 66 O5' DA A 4 80.580 75.650 5.720 1.00 0.29 SEGA O +ATOM 67 C5' DA A 4 80.150 76.720 4.900 1.00 0.29 SEGA C +ATOM 68 C4' DA A 4 79.030 77.550 5.530 1.00 0.29 SEGA C +ATOM 69 O4' DA A 4 77.800 76.830 5.560 1.00 0.29 SEGA O +ATOM 70 C1' DA A 4 77.380 76.610 6.910 1.00 0.29 SEGA C +ATOM 71 N9 DA A 4 76.930 75.210 7.080 1.00 0.29 SEGA N +ATOM 72 C8 DA A 4 77.690 74.070 7.100 1.00 0.29 SEGA C +ATOM 73 N7 DA A 4 77.010 72.960 7.220 1.00 0.29 SEGA N +ATOM 74 C5 DA A 4 75.690 73.410 7.260 1.00 0.29 SEGA C +ATOM 75 C6 DA A 4 74.420 72.780 7.340 1.00 0.29 SEGA C +ATOM 76 N6 DA A 4 74.230 71.480 7.340 1.00 0.29 SEGA N +ATOM 77 N1 DA A 4 73.300 73.500 7.350 1.00 0.29 SEGA N +ATOM 78 C2 DA A 4 73.400 74.820 7.320 1.00 0.29 SEGA C +ATOM 79 N3 DA A 4 74.500 75.560 7.260 1.00 0.29 SEGA N +ATOM 80 C4 DA A 4 75.630 74.780 7.210 1.00 0.29 SEGA C +ATOM 81 C3' DA A 4 79.390 77.950 6.960 1.00 0.29 SEGA C +ATOM 82 C2' DA A 4 78.610 76.920 7.770 1.00 0.29 SEGA C +ATOM 83 O3' DA A 4 79.030 79.300 7.190 1.00 0.29 SEGA O +ATOM 84 P DT A 5 79.060 79.970 8.630 1.00 0.28 SEGA P +ATOM 85 O1P DT A 5 79.400 81.390 8.450 1.00 0.28 SEGA O +ATOM 86 O2P DT A 5 79.860 79.140 9.560 1.00 0.28 SEGA O +ATOM 87 O5' DT A 5 77.530 79.830 9.040 1.00 0.28 SEGA O +ATOM 88 C5' DT A 5 76.520 80.400 8.220 1.00 0.28 SEGA C +ATOM 89 C4' DT A 5 75.120 80.310 8.830 1.00 0.28 SEGA C +ATOM 90 O4' DT A 5 74.710 78.950 8.910 1.00 0.28 SEGA O +ATOM 91 C1' DT A 5 74.430 78.620 10.260 1.00 0.28 SEGA C +ATOM 92 N1 DT A 5 74.860 77.210 10.500 1.00 0.28 SEGA N +ATOM 93 C6 DT A 5 76.200 76.870 10.560 1.00 0.28 SEGA C +ATOM 94 C5 DT A 5 76.590 75.580 10.700 1.00 0.28 SEGA C +ATOM 95 C7 DT A 5 78.070 75.240 10.790 1.00 0.28 SEGA C +ATOM 96 C4 DT A 5 75.600 74.500 10.770 1.00 0.28 SEGA C +ATOM 97 O4 DT A 5 75.850 73.300 10.860 1.00 0.28 SEGA O +ATOM 98 N3 DT A 5 74.300 74.920 10.710 1.00 0.28 SEGA N +ATOM 99 C2 DT A 5 73.870 76.220 10.570 1.00 0.28 SEGA C +ATOM 100 O2 DT A 5 72.670 76.450 10.500 1.00 0.28 SEGA O +ATOM 101 C3' DT A 5 75.080 80.920 10.230 1.00 0.28 SEGA C +ATOM 102 C2' DT A 5 75.150 79.670 11.110 1.00 0.28 SEGA C +ATOM 103 O3' DT A 5 73.900 81.700 10.380 1.00 0.28 SEGA O +ATOM 104 P DG A 6 73.490 82.360 11.770 1.00 0.80 SEGA P +ATOM 105 O1P DG A 6 72.770 83.630 11.490 1.00 0.80 SEGA O +ATOM 106 O2P DG A 6 74.650 82.390 12.680 1.00 0.80 SEGA O +ATOM 107 O5' DG A 6 72.430 81.290 12.290 1.00 0.80 SEGA O +ATOM 108 C5' DG A 6 71.210 81.100 11.580 1.00 0.80 SEGA C +ATOM 109 C4' DG A 6 70.180 80.240 12.320 1.00 0.80 SEGA C +ATOM 110 O4' DG A 6 70.540 78.860 12.280 1.00 0.80 SEGA O +ATOM 111 C1' DG A 6 70.630 78.360 13.600 1.00 0.80 SEGA C +ATOM 112 N9 DG A 6 71.800 77.460 13.700 1.00 0.80 SEGA N +ATOM 113 C8 DG A 6 73.130 77.830 13.690 1.00 0.80 SEGA C +ATOM 114 N7 DG A 6 73.970 76.850 13.900 1.00 0.80 SEGA N +ATOM 115 C5 DG A 6 73.130 75.730 14.000 1.00 0.80 SEGA C +ATOM 116 C6 DG A 6 73.440 74.340 14.200 1.00 0.80 SEGA C +ATOM 117 O6 DG A 6 74.540 73.810 14.330 1.00 0.80 SEGA O +ATOM 118 N1 DG A 6 72.330 73.530 14.260 1.00 0.80 SEGA N +ATOM 119 C2 DG A 6 71.060 73.980 14.140 1.00 0.80 SEGA C +ATOM 120 N2 DG A 6 70.120 73.080 14.220 1.00 0.80 SEGA N +ATOM 121 N3 DG A 6 70.710 75.250 13.930 1.00 0.80 SEGA N +ATOM 122 C4 DG A 6 71.800 76.090 13.870 1.00 0.80 SEGA C +ATOM 123 C3' DG A 6 69.990 80.670 13.780 1.00 0.80 SEGA C +ATOM 124 C2' DG A 6 70.790 79.600 14.500 1.00 0.80 SEGA C +ATOM 125 O3' DG A 6 68.600 80.720 14.050 1.00 0.80 SEGA O +ATOM 126 P DC A 7 67.970 80.780 15.510 1.00 0.31 SEGA P +ATOM 127 O1P DC A 7 66.660 81.460 15.440 1.00 0.31 SEGA O +ATOM 128 O2P DC A 7 68.940 81.260 16.510 1.00 0.31 SEGA O +ATOM 129 O5' DC A 7 67.700 79.250 15.850 1.00 0.31 SEGA O +ATOM 130 C5' DC A 7 66.890 78.440 15.010 1.00 0.31 SEGA C +ATOM 131 C4' DC A 7 66.430 77.150 15.690 1.00 0.31 SEGA C +ATOM 132 O4' DC A 7 67.460 76.170 15.720 1.00 0.31 SEGA O +ATOM 133 C1' DC A 7 67.830 75.860 17.050 1.00 0.31 SEGA C +ATOM 134 N1 DC A 7 69.320 75.870 17.160 1.00 0.31 SEGA N +ATOM 135 C6 DC A 7 70.030 77.040 17.060 1.00 0.31 SEGA C +ATOM 136 C5 DC A 7 71.370 77.040 17.200 1.00 0.31 SEGA C +ATOM 137 C4 DC A 7 72.010 75.800 17.420 1.00 0.31 SEGA C +ATOM 138 N4 DC A 7 73.310 75.750 17.510 1.00 0.31 SEGA N +ATOM 139 N3 DC A 7 71.370 74.650 17.480 1.00 0.31 SEGA N +ATOM 140 C2 DC A 7 70.010 74.660 17.370 1.00 0.31 SEGA C +ATOM 141 O2 DC A 7 69.430 73.590 17.470 1.00 0.31 SEGA O +ATOM 142 C3' DC A 7 65.940 77.400 17.130 1.00 0.31 SEGA C +ATOM 143 C2' DC A 7 67.140 76.910 17.940 1.00 0.31 SEGA C +ATOM 144 O3' DC A 7 64.700 76.750 17.350 1.00 0.31 SEGA O +ATOM 145 P DT A 8 64.070 76.540 18.820 1.00 0.79 SEGA P +ATOM 146 O1P DT A 8 62.610 76.340 18.650 1.00 0.79 SEGA O +ATOM 147 O2P DT A 8 64.560 77.590 19.750 1.00 0.79 SEGA O +ATOM 148 O5' DT A 8 64.740 75.140 19.200 1.00 0.79 SEGA O +ATOM 149 C5' DT A 8 64.590 74.010 18.340 1.00 0.79 SEGA C +ATOM 150 C4' DT A 8 65.200 72.730 18.920 1.00 0.79 SEGA C +ATOM 151 O4' DT A 8 66.610 72.830 19.000 1.00 0.79 SEGA O +ATOM 152 C1' DT A 8 67.050 72.440 20.290 1.00 0.79 SEGA C +ATOM 153 N1 DT A 8 68.270 73.230 20.590 1.00 0.79 SEGA N +ATOM 154 C6 DT A 8 68.200 74.600 20.650 1.00 0.79 SEGA C +ATOM 155 C5 DT A 8 69.330 75.360 20.760 1.00 0.79 SEGA C +ATOM 156 C7 DT A 8 69.200 76.870 20.810 1.00 0.79 SEGA C +ATOM 157 C4 DT A 8 70.630 74.740 20.810 1.00 0.79 SEGA C +ATOM 158 O4 DT A 8 71.710 75.340 20.860 1.00 0.79 SEGA O +ATOM 159 N3 DT A 8 70.630 73.370 20.760 1.00 0.79 SEGA N +ATOM 160 C2 DT A 8 69.510 72.570 20.640 1.00 0.79 SEGA C +ATOM 161 O2 DT A 8 69.630 71.350 20.580 1.00 0.79 SEGA O +ATOM 162 C3' DT A 8 64.660 72.430 20.320 1.00 0.79 SEGA C +ATOM 163 C2' DT A 8 65.860 72.740 21.210 1.00 0.79 SEGA C +ATOM 164 O3' DT A 8 64.200 71.080 20.350 1.00 0.79 SEGA O +ATOM 165 P DA A 9 63.660 70.400 21.680 1.00 0.56 SEGA P +ATOM 166 O1P DA A 9 62.760 69.300 21.260 1.00 0.56 SEGA O +ATOM 167 O2P DA A 9 63.160 71.440 22.600 1.00 0.56 SEGA O +ATOM 168 O5' DA A 9 64.980 69.760 22.260 1.00 0.56 SEGA O +ATOM 169 C5' DA A 9 65.710 68.790 21.510 1.00 0.56 SEGA C +ATOM 170 C4' DA A 9 66.940 68.300 22.260 1.00 0.56 SEGA C +ATOM 171 O4' DA A 9 67.930 69.310 22.290 1.00 0.56 SEGA O +ATOM 172 C1' DA A 9 68.540 69.320 23.560 1.00 0.56 SEGA C +ATOM 173 N9 DA A 9 69.030 70.680 23.820 1.00 0.56 SEGA N +ATOM 174 C8 DA A 9 68.290 71.830 23.910 1.00 0.56 SEGA C +ATOM 175 N7 DA A 9 68.990 72.920 24.060 1.00 0.56 SEGA N +ATOM 176 C5 DA A 9 70.300 72.420 24.100 1.00 0.56 SEGA C +ATOM 177 C6 DA A 9 71.560 73.020 24.260 1.00 0.56 SEGA C +ATOM 178 N6 DA A 9 71.720 74.320 24.390 1.00 0.56 SEGA N +ATOM 179 N1 DA A 9 72.680 72.300 24.280 1.00 0.56 SEGA N +ATOM 180 C2 DA A 9 72.570 70.990 24.150 1.00 0.56 SEGA C +ATOM 181 N3 DA A 9 71.460 70.260 23.970 1.00 0.56 SEGA N +ATOM 182 C4 DA A 9 70.350 71.060 23.960 1.00 0.56 SEGA C +ATOM 183 C3' DA A 9 66.630 67.900 23.710 1.00 0.56 SEGA C +ATOM 184 C2' DA A 9 67.390 68.960 24.490 1.00 0.56 SEGA C +ATOM 185 O3' DA A 9 67.060 66.570 23.910 1.00 0.56 SEGA O +ATOM 186 P DA A 10 67.080 65.870 25.340 1.00 0.24 SEGA P +ATOM 187 O1P DA A 10 66.790 64.450 25.050 1.00 0.24 SEGA O +ATOM 188 O2P DA A 10 66.200 66.640 26.250 1.00 0.24 SEGA O +ATOM 189 O5' DA A 10 68.600 66.060 25.790 1.00 0.24 SEGA O +ATOM 190 C5' DA A 10 69.660 65.470 25.050 1.00 0.24 SEGA C +ATOM 191 C4' DA A 10 71.010 65.430 25.780 1.00 0.24 SEGA C +ATOM 192 O4' DA A 10 71.660 66.700 25.810 1.00 0.24 SEGA O +ATOM 193 C1' DA A 10 71.740 67.180 27.150 1.00 0.24 SEGA C +ATOM 194 N9 DA A 10 71.250 68.580 27.200 1.00 0.24 SEGA N +ATOM 195 C8 DA A 10 69.940 68.980 27.120 1.00 0.24 SEGA C +ATOM 196 N7 DA A 10 69.740 70.260 27.250 1.00 0.24 SEGA N +ATOM 197 C5 DA A 10 71.050 70.750 27.410 1.00 0.24 SEGA C +ATOM 198 C6 DA A 10 71.610 72.040 27.570 1.00 0.24 SEGA C +ATOM 199 N6 DA A 10 70.930 73.160 27.650 1.00 0.24 SEGA N +ATOM 200 N1 DA A 10 72.930 72.210 27.620 1.00 0.24 SEGA N +ATOM 201 C2 DA A 10 73.700 71.150 27.530 1.00 0.24 SEGA C +ATOM 202 N3 DA A 10 73.350 69.860 27.420 1.00 0.24 SEGA N +ATOM 203 C4 DA A 10 71.980 69.740 27.350 1.00 0.24 SEGA C +ATOM 204 C3' DA A 10 70.900 64.930 27.220 1.00 0.24 SEGA C +ATOM 205 C2' DA A 10 70.850 66.250 27.980 1.00 0.24 SEGA C +ATOM 206 O3' DA A 10 72.000 64.090 27.520 1.00 0.24 SEGA O +ATOM 207 P DC A 11 72.370 63.620 29.000 1.00 0.59 SEGA P +ATOM 208 O1P DC A 11 73.090 62.330 28.910 1.00 0.59 SEGA O +ATOM 209 O2P DC A 11 71.240 63.810 29.930 1.00 0.59 SEGA O +ATOM 210 O5' DC A 11 73.440 64.740 29.320 1.00 0.59 SEGA O +ATOM 211 C5' DC A 11 74.620 64.840 28.550 1.00 0.59 SEGA C +ATOM 212 C4' DC A 11 75.690 65.620 29.310 1.00 0.59 SEGA C +ATOM 213 O4' DC A 11 75.340 66.990 29.340 1.00 0.59 SEGA O +ATOM 214 C1' DC A 11 75.190 67.410 30.690 1.00 0.59 SEGA C +ATOM 215 N1 DC A 11 73.990 68.300 30.780 1.00 0.59 SEGA N +ATOM 216 C6 DC A 11 72.710 67.800 30.690 1.00 0.59 SEGA C +ATOM 217 C5 DC A 11 71.650 68.630 30.700 1.00 0.59 SEGA C +ATOM 218 C4 DC A 11 71.900 70.020 30.820 1.00 0.59 SEGA C +ATOM 219 N4 DC A 11 70.900 70.850 30.810 1.00 0.59 SEGA N +ATOM 220 N3 DC A 11 73.110 70.530 30.880 1.00 0.59 SEGA N +ATOM 221 C2 DC A 11 74.170 69.690 30.850 1.00 0.59 SEGA C +ATOM 222 O2 DC A 11 75.300 70.190 30.830 1.00 0.59 SEGA O +ATOM 223 C3' DC A 11 75.910 65.110 30.730 1.00 0.59 SEGA C +ATOM 224 C2' DC A 11 75.090 66.120 31.530 1.00 0.59 SEGA C +ATOM 225 O3' DC A 11 77.320 65.090 30.940 1.00 0.59 SEGA O +ATOM 226 P DC A 12 77.980 64.980 32.380 1.00 0.34 SEGA P +ATOM 227 O1P DC A 12 79.340 64.400 32.230 1.00 0.34 SEGA O +ATOM 228 O2P DC A 12 77.040 64.330 33.310 1.00 0.34 SEGA O +ATOM 229 O5' DC A 12 78.120 66.520 32.730 1.00 0.34 SEGA O +ATOM 230 C5' DC A 12 78.930 67.360 31.920 1.00 0.34 SEGA C +ATOM 231 C4' DC A 12 79.370 68.640 32.640 1.00 0.34 SEGA C +ATOM 232 O4' DC A 12 78.300 69.580 32.650 1.00 0.34 SEGA O +ATOM 233 C1' DC A 12 77.910 69.850 33.990 1.00 0.34 SEGA C +ATOM 234 N1 DC A 12 76.420 69.900 34.060 1.00 0.34 SEGA N +ATOM 235 C6 DC A 12 75.660 68.760 33.970 1.00 0.34 SEGA C +ATOM 236 C5 DC A 12 74.310 68.820 34.070 1.00 0.34 SEGA C +ATOM 237 C4 DC A 12 73.730 70.100 34.260 1.00 0.34 SEGA C +ATOM 238 N4 DC A 12 72.440 70.220 34.360 1.00 0.34 SEGA N +ATOM 239 N3 DC A 12 74.430 71.210 34.320 1.00 0.34 SEGA N +ATOM 240 C2 DC A 12 75.780 71.140 34.230 1.00 0.34 SEGA C +ATOM 241 O2 DC A 12 76.420 72.190 34.310 1.00 0.34 SEGA O +ATOM 242 C3' DC A 12 79.800 68.350 34.080 1.00 0.34 SEGA C +ATOM 243 C2' DC A 12 78.540 68.730 34.840 1.00 0.34 SEGA C +ATOM 244 O3' DC A 12 80.960 69.100 34.390 1.00 0.34 SEGA O +ATOM 245 P DC A 13 81.530 69.260 35.870 1.00 0.84 SEGA P +ATOM 246 O1P DC A 13 83.010 69.370 35.780 1.00 0.84 SEGA O +ATOM 247 O2P DC A 13 80.920 68.240 36.750 1.00 0.84 SEGA O +ATOM 248 O5' DC A 13 80.910 70.680 36.220 1.00 0.84 SEGA O +ATOM 249 C5' DC A 13 81.210 71.820 35.410 1.00 0.84 SEGA C +ATOM 250 C4' DC A 13 80.750 73.140 36.020 1.00 0.84 SEGA C +ATOM 251 O4' DC A 13 79.320 73.240 35.990 1.00 0.84 SEGA O +ATOM 252 C1' DC A 13 78.820 73.360 37.320 1.00 0.84 SEGA C +ATOM 253 N1 DC A 13 77.600 72.510 37.440 1.00 0.84 SEGA N +ATOM 254 C6 DC A 13 77.680 71.150 37.310 1.00 0.84 SEGA C +ATOM 255 C5 DC A 13 76.570 70.380 37.380 1.00 0.84 SEGA C +ATOM 256 C4 DC A 13 75.340 71.040 37.620 1.00 0.84 SEGA C +ATOM 257 N4 DC A 13 74.240 70.350 37.700 1.00 0.84 SEGA N +ATOM 258 N3 DC A 13 75.230 72.350 37.750 1.00 0.84 SEGA N +ATOM 259 C2 DC A 13 76.350 73.110 37.640 1.00 0.84 SEGA C +ATOM 260 O2 DC A 13 76.220 74.320 37.750 1.00 0.84 SEGA O +ATOM 261 C3' DC A 13 81.230 73.290 37.470 1.00 0.84 SEGA C +ATOM 262 C2' DC A 13 79.960 72.900 38.230 1.00 0.84 SEGA C +ATOM 263 O3' DC A 13 81.690 74.610 37.670 1.00 0.84 SEGA O +ATOM 264 P DT A 14 82.010 75.200 39.120 1.00 0.33 SEGA P +ATOM 265 O1P DT A 14 82.970 76.310 38.990 1.00 0.33 SEGA O +ATOM 266 O2P DT A 14 82.310 74.100 40.060 1.00 0.33 SEGA O +ATOM 267 O5' DT A 14 80.590 75.820 39.460 1.00 0.33 SEGA O +ATOM 268 C5' DT A 14 80.050 76.830 38.610 1.00 0.33 SEGA C +ATOM 269 C4' DT A 14 78.880 77.560 39.270 1.00 0.33 SEGA C +ATOM 270 O4' DT A 14 77.730 76.740 39.320 1.00 0.33 SEGA O +ATOM 271 C1' DT A 14 77.300 76.600 40.660 1.00 0.33 SEGA C +ATOM 272 N1 DT A 14 76.880 75.190 40.880 1.00 0.33 SEGA N +ATOM 273 C6 DT A 14 77.800 74.160 40.920 1.00 0.33 SEGA C +ATOM 274 C5 DT A 14 77.400 72.870 41.050 1.00 0.33 SEGA C +ATOM 275 C7 DT A 14 78.450 71.770 41.130 1.00 0.33 SEGA C +ATOM 276 C4 DT A 14 75.990 72.520 41.110 1.00 0.33 SEGA C +ATOM 277 O4 DT A 14 75.530 71.380 41.150 1.00 0.33 SEGA O +ATOM 278 N3 DT A 14 75.140 73.610 41.080 1.00 0.33 SEGA N +ATOM 279 C2 DT A 14 75.510 74.930 40.980 1.00 0.33 SEGA C +ATOM 280 O2 DT A 14 74.650 75.810 41.020 1.00 0.33 SEGA O +ATOM 281 C3' DT A 14 79.250 78.030 40.680 1.00 0.33 SEGA C +ATOM 282 C2' DT A 14 78.480 77.030 41.540 1.00 0.33 SEGA C +ATOM 283 O3' DT A 14 78.900 79.390 40.850 1.00 0.33 SEGA O +ATOM 284 P DG A 15 78.990 80.100 42.280 1.00 0.85 SEGA P +ATOM 285 O1P DG A 15 79.320 81.520 42.050 1.00 0.85 SEGA O +ATOM 286 O2P DG A 15 79.840 79.290 43.160 1.00 0.85 SEGA O +ATOM 287 O5' DG A 15 77.480 79.960 42.760 1.00 0.85 SEGA O +ATOM 288 C5' DG A 15 76.410 80.480 41.980 1.00 0.85 SEGA C +ATOM 289 C4' DG A 15 75.070 80.370 42.690 1.00 0.85 SEGA C +ATOM 290 O4' DG A 15 74.560 79.030 42.700 1.00 0.85 SEGA O +ATOM 291 C1' DG A 15 74.350 78.590 44.030 1.00 0.85 SEGA C +ATOM 292 N9 DG A 15 74.760 77.180 44.180 1.00 0.85 SEGA N +ATOM 293 C8 DG A 15 76.030 76.660 44.230 1.00 0.85 SEGA C +ATOM 294 N7 DG A 15 76.090 75.360 44.290 1.00 0.85 SEGA N +ATOM 295 C5 DG A 15 74.740 74.980 44.330 1.00 0.85 SEGA C +ATOM 296 C6 DG A 15 74.120 73.680 44.410 1.00 0.85 SEGA C +ATOM 297 O6 DG A 15 74.630 72.560 44.410 1.00 0.85 SEGA O +ATOM 298 N1 DG A 15 72.740 73.740 44.490 1.00 0.85 SEGA N +ATOM 299 C2 DG A 15 72.030 74.890 44.460 1.00 0.85 SEGA C +ATOM 300 N2 DG A 15 70.740 74.780 44.580 1.00 0.85 SEGA N +ATOM 301 N3 DG A 15 72.550 76.110 44.340 1.00 0.85 SEGA N +ATOM 302 C4 DG A 15 73.920 76.090 44.290 1.00 0.85 SEGA C +ATOM 303 C3' DG A 15 75.130 80.860 44.140 1.00 0.85 SEGA C +ATOM 304 C2' DG A 15 75.200 79.530 44.890 1.00 0.85 SEGA C +ATOM 305 O3' DG A 15 73.970 81.640 44.380 1.00 0.85 SEGA O +ATOM 306 P DA A 16 73.530 82.110 45.830 1.00 0.40 SEGA P +ATOM 307 O1P DA A 16 72.880 83.420 45.680 1.00 0.40 SEGA O +ATOM 308 O2P DA A 16 74.660 81.980 46.780 1.00 0.40 SEGA O +ATOM 309 O5' DA A 16 72.440 81.010 46.160 1.00 0.40 SEGA O +ATOM 310 C5' DA A 16 71.290 80.870 45.340 1.00 0.40 SEGA C +ATOM 311 C4' DA A 16 70.150 80.110 46.000 1.00 0.40 SEGA C +ATOM 312 O4' DA A 16 70.380 78.710 46.050 1.00 0.40 SEGA O +ATOM 313 C1' DA A 16 70.560 78.290 47.400 1.00 0.40 SEGA C +ATOM 314 N9 DA A 16 71.770 77.440 47.520 1.00 0.40 SEGA N +ATOM 315 C8 DA A 16 73.090 77.810 47.450 1.00 0.40 SEGA C +ATOM 316 N7 DA A 16 73.940 76.830 47.600 1.00 0.40 SEGA N +ATOM 317 C5 DA A 16 73.100 75.720 47.740 1.00 0.40 SEGA C +ATOM 318 C6 DA A 16 73.310 74.330 47.900 1.00 0.40 SEGA C +ATOM 319 N6 DA A 16 74.490 73.750 47.960 1.00 0.40 SEGA N +ATOM 320 N1 DA A 16 72.280 73.480 47.970 1.00 0.40 SEGA N +ATOM 321 C2 DA A 16 71.050 73.980 47.930 1.00 0.40 SEGA C +ATOM 322 N3 DA A 16 70.700 75.260 47.820 1.00 0.40 SEGA N +ATOM 323 C4 DA A 16 71.780 76.080 47.700 1.00 0.40 SEGA C +ATOM 324 C3' DA A 16 69.890 80.600 47.430 1.00 0.40 SEGA C +ATOM 325 C2' DA A 16 70.660 79.570 48.230 1.00 0.40 SEGA C +ATOM 326 O3' DA A 16 68.490 80.610 47.640 1.00 0.40 SEGA O +ATOM 327 P DT A 17 67.820 80.880 49.060 1.00 0.80 SEGA P +ATOM 328 O1P DT A 17 66.540 81.580 48.830 1.00 0.80 SEGA O +ATOM 329 O2P DT A 17 68.810 81.500 49.970 1.00 0.80 SEGA O +ATOM 330 O5' DT A 17 67.550 79.390 49.560 1.00 0.80 SEGA O +ATOM 331 C5' DT A 17 66.670 78.540 48.820 1.00 0.80 SEGA C +ATOM 332 C4' DT A 17 66.360 77.230 49.540 1.00 0.80 SEGA C +ATOM 333 O4' DT A 17 67.480 76.340 49.510 1.00 0.80 SEGA O +ATOM 334 C1' DT A 17 67.860 76.010 50.840 1.00 0.80 SEGA C +ATOM 335 N1 DT A 17 69.350 75.930 50.940 1.00 0.80 SEGA N +ATOM 336 C6 DT A 17 70.120 77.080 50.910 1.00 0.80 SEGA C +ATOM 337 C5 DT A 17 71.470 77.040 51.070 1.00 0.80 SEGA C +ATOM 338 C7 DT A 17 72.260 78.330 51.060 1.00 0.80 SEGA C +ATOM 339 C4 DT A 17 72.150 75.760 51.270 1.00 0.80 SEGA C +ATOM 340 O4 DT A 17 73.360 75.620 51.460 1.00 0.80 SEGA O +ATOM 341 N3 DT A 17 71.330 74.660 51.230 1.00 0.80 SEGA N +ATOM 342 C2 DT A 17 69.960 74.670 51.070 1.00 0.80 SEGA C +ATOM 343 O2 DT A 17 69.350 73.610 51.040 1.00 0.80 SEGA O +ATOM 344 C3' DT A 17 65.940 77.450 51.000 1.00 0.80 SEGA C +ATOM 345 C2' DT A 17 67.230 77.090 51.730 1.00 0.80 SEGA C +ATOM 346 O3' DT A 17 64.800 76.650 51.290 1.00 0.80 SEGA O +ATOM 347 P DC A 18 64.280 76.350 52.780 1.00 0.47 SEGA P +ATOM 348 O1P DC A 18 62.840 76.040 52.720 1.00 0.47 SEGA O +ATOM 349 O2P DC A 18 64.770 77.370 53.730 1.00 0.47 SEGA O +ATOM 350 O5' DC A 18 65.050 75.000 53.070 1.00 0.47 SEGA O +ATOM 351 C5' DC A 18 64.800 73.870 52.250 1.00 0.47 SEGA C +ATOM 352 C4' DC A 18 65.280 72.560 52.880 1.00 0.47 SEGA C +ATOM 353 O4' DC A 18 66.700 72.490 52.870 1.00 0.47 SEGA O +ATOM 354 C1' DC A 18 67.190 72.410 54.190 1.00 0.47 SEGA C +ATOM 355 N1 DC A 18 68.370 73.300 54.340 1.00 0.47 SEGA N +ATOM 356 C6 DC A 18 68.240 74.670 54.280 1.00 0.47 SEGA C +ATOM 357 C5 DC A 18 69.330 75.470 54.410 1.00 0.47 SEGA C +ATOM 358 C4 DC A 18 70.580 74.840 54.580 1.00 0.47 SEGA C +ATOM 359 N4 DC A 18 71.660 75.560 54.680 1.00 0.47 SEGA N +ATOM 360 N3 DC A 18 70.740 73.530 54.630 1.00 0.47 SEGA N +ATOM 361 C2 DC A 18 69.650 72.740 54.510 1.00 0.47 SEGA C +ATOM 362 O2 DC A 18 69.820 71.530 54.580 1.00 0.47 SEGA O +ATOM 363 C3' DC A 18 64.770 72.390 54.320 1.00 0.47 SEGA C +ATOM 364 C2' DC A 18 66.020 72.800 55.100 1.00 0.47 SEGA C +ATOM 365 O3' DC A 18 64.310 71.060 54.500 1.00 0.47 SEGA O +ATOM 366 P DG A 19 63.980 70.480 55.950 1.00 0.25 SEGA P +ATOM 367 O1P DG A 19 62.980 69.390 55.840 1.00 0.25 SEGA O +ATOM 368 O2P DG A 19 63.740 71.590 56.900 1.00 0.25 SEGA O +ATOM 369 O5' DG A 19 65.390 69.830 56.290 1.00 0.25 SEGA O +ATOM 370 C5' DG A 19 65.940 68.820 55.460 1.00 0.25 SEGA C +ATOM 371 C4' DG A 19 67.000 67.980 56.180 1.00 0.25 SEGA C +ATOM 372 O4' DG A 19 68.240 68.660 56.300 1.00 0.25 SEGA O +ATOM 373 C1' DG A 19 68.510 68.950 57.660 1.00 0.25 SEGA C +ATOM 374 N9 DG A 19 68.990 70.360 57.760 1.00 0.25 SEGA N +ATOM 375 C8 DG A 19 68.240 71.520 57.750 1.00 0.25 SEGA C +ATOM 376 N7 DG A 19 68.940 72.620 57.830 1.00 0.25 SEGA N +ATOM 377 C5 DG A 19 70.260 72.160 57.900 1.00 0.25 SEGA C +ATOM 378 C6 DG A 19 71.510 72.860 58.010 1.00 0.25 SEGA C +ATOM 379 O6 DG A 19 71.710 74.080 58.050 1.00 0.25 SEGA O +ATOM 380 N1 DG A 19 72.610 72.030 58.100 1.00 0.25 SEGA N +ATOM 381 C2 DG A 19 72.530 70.680 58.080 1.00 0.25 SEGA C +ATOM 382 N2 DG A 19 73.650 70.030 58.200 1.00 0.25 SEGA N +ATOM 383 N3 DG A 19 71.410 69.980 57.970 1.00 0.25 SEGA N +ATOM 384 C4 DG A 19 70.300 70.780 57.870 1.00 0.25 SEGA C +ATOM 385 C3' DG A 19 66.540 67.570 57.580 1.00 0.25 SEGA C +ATOM 386 C2' DG A 19 67.220 68.660 58.420 1.00 0.25 SEGA C +ATOM 387 O3' DG A 19 66.910 66.210 57.800 1.00 0.25 SEGA O +ATOM 388 P DC A 20 67.070 65.570 59.240 1.00 0.28 SEGA P +ATOM 389 O1P DC A 20 66.960 64.090 59.130 1.00 0.28 SEGA O +ATOM 390 O2P DC A 20 66.200 66.270 60.200 1.00 0.28 SEGA O +ATOM 391 O5' DC A 20 68.580 65.930 59.560 1.00 0.28 SEGA O +ATOM 392 C5' DC A 20 69.640 65.450 58.730 1.00 0.28 SEGA C +ATOM 393 C4' DC A 20 70.990 65.510 59.440 1.00 0.28 SEGA C +ATOM 394 O4' DC A 20 71.450 66.850 59.520 1.00 0.28 SEGA O +ATOM 395 C1' DC A 20 71.650 67.220 60.870 1.00 0.28 SEGA C +ATOM 396 N1 DC A 20 71.180 68.620 61.060 1.00 0.28 SEGA N +ATOM 397 C6 DC A 20 69.860 68.950 60.920 1.00 0.28 SEGA C +ATOM 398 C5 DC A 20 69.450 70.240 61.030 1.00 0.28 SEGA C +ATOM 399 C4 DC A 20 70.450 71.210 61.270 1.00 0.28 SEGA C +ATOM 400 N4 DC A 20 70.130 72.470 61.310 1.00 0.28 SEGA N +ATOM 401 N3 DC A 20 71.720 70.930 61.420 1.00 0.28 SEGA N +ATOM 402 C2 DC A 20 72.120 69.640 61.310 1.00 0.28 SEGA C +ATOM 403 O2 DC A 20 73.310 69.390 61.490 1.00 0.28 SEGA O +ATOM 404 C3' DC A 20 70.900 64.920 60.850 1.00 0.28 SEGA C +ATOM 405 C2' DC A 20 70.850 66.190 61.690 1.00 0.28 SEGA C +ATOM 406 O3' DC A 20 72.000 64.060 61.100 1.00 0.28 SEGA O +ATOM 407 P DT A 21 72.350 63.500 62.550 1.00 0.19 SEGA P +ATOM 408 O1P DT A 21 73.050 62.200 62.390 1.00 0.19 SEGA O +ATOM 409 O2P DT A 21 71.170 63.580 63.430 1.00 0.19 SEGA O +ATOM 410 O5' DT A 21 73.400 64.590 63.020 1.00 0.19 SEGA O +ATOM 411 C5' DT A 21 74.600 64.800 62.280 1.00 0.19 SEGA C +ATOM 412 C4' DT A 21 75.630 65.640 63.030 1.00 0.19 SEGA C +ATOM 413 O4' DT A 21 75.240 67.010 63.020 1.00 0.19 SEGA O +ATOM 414 C1' DT A 21 75.090 67.470 64.350 1.00 0.19 SEGA C +ATOM 415 N1 DT A 21 73.940 68.420 64.440 1.00 0.19 SEGA N +ATOM 416 C6 DT A 21 72.640 67.970 64.370 1.00 0.19 SEGA C +ATOM 417 C5 DT A 21 71.590 68.810 64.530 1.00 0.19 SEGA C +ATOM 418 C7 DT A 21 70.180 68.270 64.470 1.00 0.19 SEGA C +ATOM 419 C4 DT A 21 71.810 70.230 64.750 1.00 0.19 SEGA C +ATOM 420 O4 DT A 21 70.920 71.060 64.930 1.00 0.19 SEGA O +ATOM 421 N3 DT A 21 73.130 70.620 64.760 1.00 0.19 SEGA N +ATOM 422 C2 DT A 21 74.220 69.780 64.620 1.00 0.19 SEGA C +ATOM 423 O2 DT A 21 75.350 70.240 64.690 1.00 0.19 SEGA O +ATOM 424 C3' DT A 21 75.790 65.180 64.490 1.00 0.19 SEGA C +ATOM 425 C2' DT A 21 74.890 66.210 65.180 1.00 0.19 SEGA C +ATOM 426 O3' DT A 21 77.160 65.170 64.880 1.00 0.19 SEGA O +ATOM 427 P DG A 22 77.650 65.330 66.380 1.00 0.86 SEGA P +ATOM 428 O1P DG A 22 79.030 64.800 66.510 1.00 0.86 SEGA O +ATOM 429 O2P DG A 22 76.610 64.880 67.340 1.00 0.86 SEGA O +ATOM 430 O5' DG A 22 77.730 66.910 66.460 1.00 0.86 SEGA O +ATOM 431 C5' DG A 22 78.630 67.640 65.640 1.00 0.86 SEGA C +ATOM 432 C4' DG A 22 79.300 68.790 66.410 1.00 0.86 SEGA C +ATOM 433 O4' DG A 22 78.400 69.880 66.560 1.00 0.86 SEGA O +ATOM 434 C1' DG A 22 77.900 69.910 67.890 1.00 0.86 SEGA C +ATOM 435 N9 DG A 22 76.410 69.890 67.910 1.00 0.86 SEGA N +ATOM 436 C8 DG A 22 75.550 68.820 67.910 1.00 0.86 SEGA C +ATOM 437 N7 DG A 22 74.280 69.110 68.060 1.00 0.86 SEGA N +ATOM 438 C5 DG A 22 74.320 70.530 68.080 1.00 0.86 SEGA C +ATOM 439 C6 DG A 22 73.270 71.510 68.120 1.00 0.86 SEGA C +ATOM 440 O6 DG A 22 72.050 71.330 68.100 1.00 0.86 SEGA O +ATOM 441 N1 DG A 22 73.720 72.810 68.180 1.00 0.86 SEGA N +ATOM 442 C2 DG A 22 75.030 73.150 68.160 1.00 0.86 SEGA C +ATOM 443 N2 DG A 22 75.330 74.420 68.240 1.00 0.86 SEGA N +ATOM 444 N3 DG A 22 76.040 72.290 68.070 1.00 0.86 SEGA N +ATOM 445 C4 DG A 22 75.610 70.990 68.020 1.00 0.86 SEGA C +ATOM 446 C3' DG A 22 79.770 68.380 67.810 1.00 0.86 SEGA C +ATOM 447 C2' DG A 22 78.530 68.740 68.630 1.00 0.86 SEGA C +ATOM 448 O3' DG A 22 80.990 69.050 68.110 1.00 0.86 SEGA O +ATOM 449 P DA A 23 81.420 69.500 69.570 1.00 0.38 SEGA P +ATOM 450 O1P DA A 23 82.860 69.770 69.610 1.00 0.38 SEGA O +ATOM 451 O2P DA A 23 80.890 68.570 70.590 1.00 0.38 SEGA O +ATOM 452 O5' DA A 23 80.670 70.870 69.790 1.00 0.38 SEGA O +ATOM 453 C5' DA A 23 80.900 71.960 68.910 1.00 0.38 SEGA C +ATOM 454 C4' DA A 23 80.500 73.290 69.560 1.00 0.38 SEGA C +ATOM 455 O4' DA A 23 79.090 73.410 69.640 1.00 0.38 SEGA O +ATOM 456 C1' DA A 23 78.690 73.480 71.000 1.00 0.38 SEGA C +ATOM 457 N9 DA A 23 77.540 72.580 71.190 1.00 0.38 SEGA N +ATOM 458 C8 DA A 23 77.510 71.200 71.160 1.00 0.38 SEGA C +ATOM 459 N7 DA A 23 76.340 70.670 71.320 1.00 0.38 SEGA N +ATOM 460 C5 DA A 23 75.520 71.800 71.450 1.00 0.38 SEGA C +ATOM 461 C6 DA A 23 74.130 72.000 71.610 1.00 0.38 SEGA C +ATOM 462 N6 DA A 23 73.250 71.020 71.710 1.00 0.38 SEGA N +ATOM 463 N1 DA A 23 73.610 73.220 71.660 1.00 0.38 SEGA N +ATOM 464 C2 DA A 23 74.440 74.260 71.600 1.00 0.38 SEGA C +ATOM 465 N3 DA A 23 75.760 74.230 71.470 1.00 0.38 SEGA N +ATOM 466 C4 DA A 23 76.230 72.960 71.380 1.00 0.38 SEGA C +ATOM 467 C3' DA A 23 81.080 73.420 70.970 1.00 0.38 SEGA C +ATOM 468 C2' DA A 23 79.890 73.030 71.830 1.00 0.38 SEGA C +ATOM 469 O3' DA A 23 81.530 74.750 71.160 1.00 0.38 SEGA O +ATOM 470 P DT A 24 81.980 75.330 72.560 1.00 0.74 SEGA P +ATOM 471 O1P DT A 24 82.970 76.380 72.280 1.00 0.74 SEGA O +ATOM 472 O2P DT A 24 82.320 74.220 73.480 1.00 0.74 SEGA O +ATOM 473 O5' DT A 24 80.650 76.020 73.080 1.00 0.74 SEGA O +ATOM 474 C5' DT A 24 80.120 77.150 72.410 1.00 0.74 SEGA C +ATOM 475 C4' DT A 24 78.990 77.800 73.200 1.00 0.74 SEGA C +ATOM 476 O4' DT A 24 77.860 76.950 73.150 1.00 0.74 SEGA O +ATOM 477 C1' DT A 24 77.370 76.740 74.460 1.00 0.74 SEGA C +ATOM 478 N1 DT A 24 76.880 75.340 74.580 1.00 0.74 SEGA N +ATOM 479 C6 DT A 24 77.770 74.280 74.550 1.00 0.74 SEGA C +ATOM 480 C5 DT A 24 77.350 73.000 74.740 1.00 0.74 SEGA C +ATOM 481 C7 DT A 24 78.370 71.880 74.780 1.00 0.74 SEGA C +ATOM 482 C4 DT A 24 75.930 72.710 74.940 1.00 0.74 SEGA C +ATOM 483 O4 DT A 24 75.450 71.590 75.120 1.00 0.74 SEGA O +ATOM 484 N3 DT A 24 75.110 73.810 74.910 1.00 0.74 SEGA N +ATOM 485 C2 DT A 24 75.510 75.120 74.760 1.00 0.74 SEGA C +ATOM 486 O2 DT A 24 74.680 76.020 74.820 1.00 0.74 SEGA O +ATOM 487 C3' DT A 24 79.390 78.070 74.660 1.00 0.74 SEGA C +ATOM 488 C2' DT A 24 78.540 77.040 75.390 1.00 0.74 SEGA C +ATOM 489 O3' DT A 24 79.170 79.440 75.000 1.00 0.74 SEGA O +ATOM 490 P DT A 25 79.130 79.990 76.500 1.00 0.40 SEGA P +ATOM 491 O1P DT A 25 79.510 81.430 76.500 1.00 0.40 SEGA O +ATOM 492 O2P DT A 25 79.830 79.060 77.420 1.00 0.40 SEGA O +ATOM 493 O5' DT A 25 77.570 79.870 76.800 1.00 0.40 SEGA O +ATOM 494 C5' DT A 25 76.610 80.500 75.960 1.00 0.40 SEGA C +ATOM 495 C4' DT A 25 75.210 80.450 76.570 1.00 0.40 SEGA C +ATOM 496 O4' DT A 25 74.700 79.110 76.540 1.00 0.40 SEGA O +ATOM 497 C1' DT A 25 74.440 78.660 77.860 1.00 0.40 SEGA C +ATOM 498 N1 DT A 25 74.820 77.220 77.980 1.00 0.40 SEGA N +ATOM 499 C6 DT A 25 76.150 76.830 78.050 1.00 0.40 SEGA C +ATOM 500 C5 DT A 25 76.500 75.530 78.150 1.00 0.40 SEGA C +ATOM 501 C7 DT A 25 77.960 75.140 78.230 1.00 0.40 SEGA C +ATOM 502 C4 DT A 25 75.480 74.480 78.170 1.00 0.40 SEGA C +ATOM 503 O4 DT A 25 75.720 73.280 78.240 1.00 0.40 SEGA O +ATOM 504 N3 DT A 25 74.180 74.940 78.100 1.00 0.40 SEGA N +ATOM 505 C2 DT A 25 73.800 76.260 77.980 1.00 0.40 SEGA C +ATOM 506 O2 DT A 25 72.600 76.540 77.910 1.00 0.40 SEGA O +ATOM 507 C3' DT A 25 75.220 80.930 78.030 1.00 0.40 SEGA C +ATOM 508 C2' DT A 25 75.240 79.600 78.780 1.00 0.40 SEGA C +ATOM 509 O3' DT A 25 74.110 81.760 78.290 1.00 0.40 SEGA O +ATOM 510 P DC A 26 73.690 82.220 79.750 1.00 0.75 SEGA P +ATOM 511 O1P DC A 26 73.110 83.580 79.690 1.00 0.75 SEGA O +ATOM 512 O2P DC A 26 74.810 82.000 80.690 1.00 0.75 SEGA O +ATOM 513 O5' DC A 26 72.550 81.170 80.080 1.00 0.75 SEGA O +ATOM 514 C5' DC A 26 71.390 81.070 79.270 1.00 0.75 SEGA C +ATOM 515 C4' DC A 26 70.300 80.210 79.910 1.00 0.75 SEGA C +ATOM 516 O4' DC A 26 70.650 78.830 79.870 1.00 0.75 SEGA O +ATOM 517 C1' DC A 26 70.720 78.310 81.190 1.00 0.75 SEGA C +ATOM 518 N1 DC A 26 71.890 77.380 81.290 1.00 0.75 SEGA N +ATOM 519 C6 DC A 26 73.160 77.880 81.190 1.00 0.75 SEGA C +ATOM 520 C5 DC A 26 74.240 77.050 81.280 1.00 0.75 SEGA C +ATOM 521 C4 DC A 26 73.970 75.670 81.450 1.00 0.75 SEGA C +ATOM 522 N4 DC A 26 74.960 74.840 81.530 1.00 0.75 SEGA N +ATOM 523 N3 DC A 26 72.750 75.170 81.550 1.00 0.75 SEGA N +ATOM 524 C2 DC A 26 71.690 76.000 81.450 1.00 0.75 SEGA C +ATOM 525 O2 DC A 26 70.560 75.510 81.520 1.00 0.75 SEGA O +ATOM 526 C3' DC A 26 70.050 80.600 81.370 1.00 0.75 SEGA C +ATOM 527 C2' DC A 26 70.850 79.530 82.100 1.00 0.75 SEGA C +ATOM 528 O3' DC A 26 68.660 80.610 81.640 1.00 0.75 SEGA O +ATOM 529 P DC A 27 68.070 80.760 83.110 1.00 0.32 SEGA P +ATOM 530 O1P DC A 27 66.810 81.520 83.020 1.00 0.32 SEGA O +ATOM 531 O2P DC A 27 69.120 81.240 84.030 1.00 0.32 SEGA O +ATOM 532 O5' DC A 27 67.730 79.250 83.460 1.00 0.32 SEGA O +ATOM 533 C5' DC A 27 66.870 78.490 82.620 1.00 0.32 SEGA C +ATOM 534 C4' DC A 27 66.470 77.140 83.220 1.00 0.32 SEGA C +ATOM 535 O4' DC A 27 67.580 76.240 83.210 1.00 0.32 SEGA O +ATOM 536 C1' DC A 27 67.910 75.860 84.530 1.00 0.32 SEGA C +ATOM 537 N1 DC A 27 69.400 75.850 84.700 1.00 0.32 SEGA N +ATOM 538 C6 DC A 27 70.120 77.010 84.600 1.00 0.32 SEGA C +ATOM 539 C5 DC A 27 71.460 77.010 84.800 1.00 0.32 SEGA C +ATOM 540 C4 DC A 27 72.060 75.770 85.100 1.00 0.32 SEGA C +ATOM 541 N4 DC A 27 73.340 75.690 85.290 1.00 0.32 SEGA N +ATOM 542 N3 DC A 27 71.400 74.640 85.190 1.00 0.32 SEGA N +ATOM 543 C2 DC A 27 70.060 74.650 84.990 1.00 0.32 SEGA C +ATOM 544 O2 DC A 27 69.460 73.590 85.110 1.00 0.32 SEGA O +ATOM 545 C3' DC A 27 65.980 77.300 84.670 1.00 0.32 SEGA C +ATOM 546 C2' DC A 27 67.240 76.890 85.440 1.00 0.32 SEGA C +ATOM 547 O3' DC A 27 64.830 76.520 84.950 1.00 0.32 SEGA O +ATOM 548 P DT A 28 64.260 76.370 86.440 1.00 0.82 SEGA P +ATOM 549 O1P DT A 28 62.800 76.160 86.370 1.00 0.82 SEGA O +ATOM 550 O2P DT A 28 64.770 77.490 87.270 1.00 0.82 SEGA O +ATOM 551 O5' DT A 28 64.950 75.000 86.880 1.00 0.82 SEGA O +ATOM 552 C5' DT A 28 64.750 73.840 86.070 1.00 0.82 SEGA C +ATOM 553 C4' DT A 28 65.190 72.510 86.690 1.00 0.82 SEGA C +ATOM 554 O4' DT A 28 66.610 72.390 86.710 1.00 0.82 SEGA O +ATOM 555 C1' DT A 28 67.070 72.320 88.040 1.00 0.82 SEGA C +ATOM 556 N1 DT A 28 68.280 73.190 88.190 1.00 0.82 SEGA N +ATOM 557 C6 DT A 28 68.170 74.570 88.160 1.00 0.82 SEGA C +ATOM 558 C5 DT A 28 69.260 75.370 88.360 1.00 0.82 SEGA C +ATOM 559 C7 DT A 28 69.090 76.880 88.400 1.00 0.82 SEGA C +ATOM 560 C4 DT A 28 70.580 74.780 88.570 1.00 0.82 SEGA C +ATOM 561 O4 DT A 28 71.620 75.400 88.810 1.00 0.82 SEGA O +ATOM 562 N3 DT A 28 70.610 73.410 88.520 1.00 0.82 SEGA N +ATOM 563 C2 DT A 28 69.530 72.580 88.360 1.00 0.82 SEGA C +ATOM 564 O2 DT A 28 69.690 71.360 88.450 1.00 0.82 SEGA O +ATOM 565 C3' DT A 28 64.650 72.320 88.110 1.00 0.82 SEGA C +ATOM 566 C2' DT A 28 65.880 72.730 88.920 1.00 0.82 SEGA C +ATOM 567 O3' DT A 28 64.220 70.970 88.260 1.00 0.82 SEGA O +ATOM 568 P DT A 29 63.890 70.300 89.670 1.00 0.24 SEGA P +ATOM 569 O1P DT A 29 63.010 69.120 89.460 1.00 0.24 SEGA O +ATOM 570 O2P DT A 29 63.510 71.310 90.680 1.00 0.24 SEGA O +ATOM 571 O5' DT A 29 65.310 69.750 90.070 1.00 0.24 SEGA O +ATOM 572 C5' DT A 29 65.930 68.740 89.290 1.00 0.24 SEGA C +ATOM 573 C4' DT A 29 67.070 68.100 90.070 1.00 0.24 SEGA C +ATOM 574 O4' DT A 29 68.150 69.000 90.120 1.00 0.24 SEGA O +ATOM 575 C1' DT A 29 68.610 69.120 91.450 1.00 0.24 SEGA C +ATOM 576 N1 DT A 29 69.050 70.530 91.630 1.00 0.24 SEGA N +ATOM 577 C6 DT A 29 68.140 71.570 91.590 1.00 0.24 SEGA C +ATOM 578 C5 DT A 29 68.540 72.870 91.680 1.00 0.24 SEGA C +ATOM 579 C7 DT A 29 67.500 73.970 91.660 1.00 0.24 SEGA C +ATOM 580 C4 DT A 29 69.960 73.190 91.800 1.00 0.24 SEGA C +ATOM 581 O4 DT A 29 70.450 74.310 91.880 1.00 0.24 SEGA O +ATOM 582 N3 DT A 29 70.800 72.100 91.830 1.00 0.24 SEGA N +ATOM 583 C2 DT A 29 70.420 70.780 91.760 1.00 0.24 SEGA C +ATOM 584 O2 DT A 29 71.280 69.900 91.850 1.00 0.24 SEGA O +ATOM 585 C3' DT A 29 66.650 67.710 91.500 1.00 0.24 SEGA C +ATOM 586 C2' DT A 29 67.430 68.730 92.340 1.00 0.24 SEGA C +ATOM 587 O3' DT A 29 66.930 66.340 91.740 1.00 0.24 SEGA O +ATOM 588 P DG A 30 66.880 65.690 93.200 1.00 0.36 SEGA P +ATOM 589 O1P DG A 30 66.590 64.250 93.030 1.00 0.36 SEGA O +ATOM 590 O2P DG A 30 66.020 66.500 94.080 1.00 0.36 SEGA O +ATOM 591 O5' DG A 30 68.390 65.870 93.640 1.00 0.36 SEGA O +ATOM 592 C5' DG A 30 69.440 65.340 92.850 1.00 0.36 SEGA C +ATOM 593 C4' DG A 30 70.790 65.480 93.550 1.00 0.36 SEGA C +ATOM 594 O4' DG A 30 71.220 66.830 93.540 1.00 0.36 SEGA O +ATOM 595 C1' DG A 30 71.500 67.260 94.860 1.00 0.36 SEGA C +ATOM 596 N9 DG A 30 71.080 68.670 95.030 1.00 0.36 SEGA N +ATOM 597 C8 DG A 30 69.810 69.190 95.130 1.00 0.36 SEGA C +ATOM 598 N7 DG A 30 69.760 70.490 95.320 1.00 0.36 SEGA N +ATOM 599 C5 DG A 30 71.120 70.860 95.290 1.00 0.36 SEGA C +ATOM 600 C6 DG A 30 71.750 72.140 95.450 1.00 0.36 SEGA C +ATOM 601 O6 DG A 30 71.240 73.240 95.650 1.00 0.36 SEGA O +ATOM 602 N1 DG A 30 73.130 72.090 95.390 1.00 0.36 SEGA N +ATOM 603 C2 DG A 30 73.830 70.940 95.240 1.00 0.36 SEGA C +ATOM 604 N2 DG A 30 75.130 71.030 95.280 1.00 0.36 SEGA N +ATOM 605 N3 DG A 30 73.300 69.730 95.120 1.00 0.36 SEGA N +ATOM 606 C4 DG A 30 71.930 69.760 95.130 1.00 0.36 SEGA C +ATOM 607 C3' DG A 30 70.740 64.980 95.000 1.00 0.36 SEGA C +ATOM 608 C2' DG A 30 70.710 66.300 95.760 1.00 0.36 SEGA C +ATOM 609 O3' DG A 30 71.860 64.120 95.210 1.00 0.36 SEGA O +ATOM 610 P DG A 31 72.360 63.680 96.660 1.00 0.40 SEGA P +ATOM 611 O1P DG A 31 73.040 62.370 96.530 1.00 0.40 SEGA O +ATOM 612 O2P DG A 31 71.250 63.810 97.630 1.00 0.40 SEGA O +ATOM 613 O5' DG A 31 73.460 64.780 96.990 1.00 0.40 SEGA O +ATOM 614 C5' DG A 31 74.610 64.910 96.160 1.00 0.40 SEGA C +ATOM 615 C4' DG A 31 75.750 65.690 96.830 1.00 0.40 SEGA C +ATOM 616 O4' DG A 31 75.430 67.080 96.900 1.00 0.40 SEGA O +ATOM 617 C1' DG A 31 75.280 67.480 98.250 1.00 0.40 SEGA C +ATOM 618 N9 DG A 31 74.070 68.330 98.380 1.00 0.40 SEGA N +ATOM 619 C8 DG A 31 72.750 67.940 98.420 1.00 0.40 SEGA C +ATOM 620 N7 DG A 31 71.900 68.930 98.570 1.00 0.40 SEGA N +ATOM 621 C5 DG A 31 72.730 70.060 98.600 1.00 0.40 SEGA C +ATOM 622 C6 DG A 31 72.440 71.460 98.730 1.00 0.40 SEGA C +ATOM 623 O6 DG A 31 71.340 72.010 98.830 1.00 0.40 SEGA O +ATOM 624 N1 DG A 31 73.560 72.270 98.740 1.00 0.40 SEGA N +ATOM 625 C2 DG A 31 74.820 71.800 98.640 1.00 0.40 SEGA C +ATOM 626 N2 DG A 31 75.780 72.680 98.720 1.00 0.40 SEGA N +ATOM 627 N3 DG A 31 75.150 70.520 98.540 1.00 0.40 SEGA N +ATOM 628 C4 DG A 31 74.060 69.690 98.500 1.00 0.40 SEGA C +ATOM 629 C3' DG A 31 76.050 65.200 98.260 1.00 0.40 SEGA C +ATOM 630 C2' DG A 31 75.220 66.200 99.070 1.00 0.40 SEGA C +ATOM 631 O3' DG A 31 77.460 65.190 98.470 1.00 0.40 SEGA O +ATOM 632 P DA A 32 78.160 65.180 99.910 1.00 0.48 SEGA P +ATOM 633 O1P DA A 32 79.570 64.760 99.750 1.00 0.48 SEGA O +ATOM 634 O2P DA A 32 77.310 64.420 100.860 1.00 0.48 SEGA O +ATOM 635 O5' DA A 32 78.150 66.730 100.270 1.00 0.48 SEGA O +ATOM 636 C5' DA A 32 78.850 67.660 99.440 1.00 0.48 SEGA C +ATOM 637 C4' DA A 32 79.420 68.850 100.220 1.00 0.48 SEGA C +ATOM 638 O4' DA A 32 78.450 69.880 100.320 1.00 0.48 SEGA O +ATOM 639 C1' DA A 32 78.020 70.010 101.660 1.00 0.48 SEGA C +ATOM 640 N9 DA A 32 76.550 69.990 101.710 1.00 0.48 SEGA N +ATOM 641 C8 DA A 32 75.710 68.910 101.610 1.00 0.48 SEGA C +ATOM 642 N7 DA A 32 74.440 69.180 101.760 1.00 0.48 SEGA N +ATOM 643 C5 DA A 32 74.450 70.570 101.920 1.00 0.48 SEGA C +ATOM 644 C6 DA A 32 73.450 71.550 102.090 1.00 0.48 SEGA C +ATOM 645 N6 DA A 32 72.160 71.300 102.100 1.00 0.48 SEGA N +ATOM 646 N1 DA A 32 73.760 72.840 102.230 1.00 0.48 SEGA N +ATOM 647 C2 DA A 32 75.040 73.180 102.180 1.00 0.48 SEGA C +ATOM 648 N3 DA A 32 76.100 72.390 102.050 1.00 0.48 SEGA N +ATOM 649 C4 DA A 32 75.720 71.080 101.900 1.00 0.48 SEGA C +ATOM 650 C3' DA A 32 79.900 68.480 101.640 1.00 0.48 SEGA C +ATOM 651 C2' DA A 32 78.650 68.850 102.430 1.00 0.48 SEGA C +ATOM 652 O3' DA A 32 81.100 69.180 101.940 1.00 0.48 SEGA O +ATOM 653 P DC A 33 81.600 69.530 103.420 1.00 0.55 SEGA P +ATOM 654 O1P DC A 33 83.070 69.760 103.420 1.00 0.55 SEGA O +ATOM 655 O2P DC A 33 81.030 68.570 104.390 1.00 0.55 SEGA O +ATOM 656 O5' DC A 33 80.910 70.950 103.670 1.00 0.55 SEGA O +ATOM 657 C5' DC A 33 81.090 71.990 102.730 1.00 0.55 SEGA C +ATOM 658 C4' DC A 33 80.470 73.340 103.100 1.00 0.55 SEGA C +ATOM 659 O4' DC A 33 79.060 73.260 103.260 1.00 0.55 SEGA O +ATOM 660 C1' DC A 33 78.690 73.510 104.610 1.00 0.55 SEGA C +ATOM 661 N1 DC A 33 77.590 72.590 105.020 1.00 0.55 SEGA N +ATOM 662 C6 DC A 33 77.740 71.230 104.990 1.00 0.55 SEGA C +ATOM 663 C5 DC A 33 76.670 70.420 105.150 1.00 0.55 SEGA C +ATOM 664 C4 DC A 33 75.410 71.040 105.360 1.00 0.55 SEGA C +ATOM 665 N4 DC A 33 74.320 70.330 105.450 1.00 0.55 SEGA N +ATOM 666 N3 DC A 33 75.250 72.340 105.490 1.00 0.55 SEGA N +ATOM 667 C2 DC A 33 76.340 73.140 105.310 1.00 0.55 SEGA C +ATOM 668 O2 DC A 33 76.170 74.350 105.430 1.00 0.55 SEGA O +ATOM 669 C3' DC A 33 80.980 73.970 104.410 1.00 0.55 SEGA C +ATOM 670 C2' DC A 33 79.990 73.390 105.420 1.00 0.55 SEGA C +ATOM 671 O3' DC A 33 80.870 75.390 104.340 1.00 0.55 SEGA O +ATOM 672 O5' DG B 34 66.070 75.480 108.090 1.00 0.66 SEGB O +ATOM 673 C5' DG B 34 66.150 76.840 108.490 1.00 0.66 SEGB C +ATOM 674 C4' DG B 34 67.100 77.740 107.660 1.00 0.66 SEGB C +ATOM 675 O4' DG B 34 68.390 77.140 107.530 1.00 0.66 SEGB O +ATOM 676 C1' DG B 34 68.590 76.730 106.180 1.00 0.66 SEGB C +ATOM 677 N9 DG B 34 69.050 75.320 106.110 1.00 0.66 SEGB N +ATOM 678 C8 DG B 34 68.310 74.170 106.190 1.00 0.66 SEGB C +ATOM 679 N7 DG B 34 69.000 73.060 106.080 1.00 0.66 SEGB N +ATOM 680 C5 DG B 34 70.300 73.520 105.850 1.00 0.66 SEGB C +ATOM 681 C6 DG B 34 71.540 72.820 105.610 1.00 0.66 SEGB C +ATOM 682 O6 DG B 34 71.750 71.610 105.540 1.00 0.66 SEGB O +ATOM 683 N1 DG B 34 72.630 73.660 105.490 1.00 0.66 SEGB N +ATOM 684 C2 DG B 34 72.560 75.010 105.590 1.00 0.66 SEGB C +ATOM 685 N2 DG B 34 73.670 75.680 105.510 1.00 0.66 SEGB N +ATOM 686 N3 DG B 34 71.450 75.700 105.830 1.00 0.66 SEGB N +ATOM 687 C4 DG B 34 70.350 74.900 105.920 1.00 0.66 SEGB C +ATOM 688 C3' DG B 34 66.610 78.050 106.240 1.00 0.66 SEGB C +ATOM 689 C2' DG B 34 67.270 76.940 105.450 1.00 0.66 SEGB C +ATOM 690 O3' DG B 34 67.030 79.380 105.920 1.00 0.66 SEGB O +ATOM 691 P DT B 35 67.070 79.960 104.430 1.00 0.64 SEGB P +ATOM 692 O1P DT B 35 66.950 81.430 104.550 1.00 0.64 SEGB O +ATOM 693 O2P DT B 35 66.110 79.220 103.600 1.00 0.64 SEGB O +ATOM 694 O5' DT B 35 68.580 79.640 104.010 1.00 0.64 SEGB O +ATOM 695 C5' DT B 35 69.640 80.260 104.730 1.00 0.64 SEGB C +ATOM 696 C4' DT B 35 70.990 80.280 104.020 1.00 0.64 SEGB C +ATOM 697 O4' DT B 35 71.530 78.980 103.930 1.00 0.64 SEGB O +ATOM 698 C1' DT B 35 71.630 78.610 102.570 1.00 0.64 SEGB C +ATOM 699 N1 DT B 35 71.180 77.190 102.440 1.00 0.64 SEGB N +ATOM 700 C6 DT B 35 69.840 76.850 102.460 1.00 0.64 SEGB C +ATOM 701 C5 DT B 35 69.450 75.550 102.410 1.00 0.64 SEGB C +ATOM 702 C7 DT B 35 67.980 75.200 102.390 1.00 0.64 SEGB C +ATOM 703 C4 DT B 35 70.450 74.480 102.380 1.00 0.64 SEGB C +ATOM 704 O4 DT B 35 70.220 73.280 102.440 1.00 0.64 SEGB O +ATOM 705 N3 DT B 35 71.750 74.910 102.350 1.00 0.64 SEGB N +ATOM 706 C2 DT B 35 72.180 76.210 102.400 1.00 0.64 SEGB C +ATOM 707 O2 DT B 35 73.390 76.450 102.450 1.00 0.64 SEGB O +ATOM 708 C3' DT B 35 70.920 80.880 102.610 1.00 0.64 SEGB C +ATOM 709 C2' DT B 35 70.810 79.620 101.760 1.00 0.64 SEGB C +ATOM 710 O3' DT B 35 72.080 81.670 102.430 1.00 0.64 SEGB O +ATOM 711 P DC B 36 72.580 82.180 101.000 1.00 0.26 SEGB P +ATOM 712 O1P DC B 36 73.410 83.390 101.190 1.00 0.26 SEGB O +ATOM 713 O2P DC B 36 71.450 82.210 100.050 1.00 0.26 SEGB O +ATOM 714 O5' DC B 36 73.560 80.980 100.620 1.00 0.26 SEGB O +ATOM 715 C5' DC B 36 74.690 80.720 101.440 1.00 0.26 SEGB C +ATOM 716 C4' DC B 36 75.830 80.010 100.720 1.00 0.26 SEGB C +ATOM 717 O4' DC B 36 75.600 78.610 100.610 1.00 0.26 SEGB O +ATOM 718 C1' DC B 36 75.370 78.260 99.250 1.00 0.26 SEGB C +ATOM 719 N1 DC B 36 74.160 77.380 99.170 1.00 0.26 SEGB N +ATOM 720 C6 DC B 36 72.880 77.890 99.130 1.00 0.26 SEGB C +ATOM 721 C5 DC B 36 71.820 77.050 99.040 1.00 0.26 SEGB C +ATOM 722 C4 DC B 36 72.090 75.650 99.040 1.00 0.26 SEGB C +ATOM 723 N4 DC B 36 71.100 74.820 99.010 1.00 0.26 SEGB N +ATOM 724 N3 DC B 36 73.300 75.140 99.150 1.00 0.26 SEGB N +ATOM 725 C2 DC B 36 74.350 75.990 99.220 1.00 0.26 SEGB C +ATOM 726 O2 DC B 36 75.480 75.500 99.340 1.00 0.26 SEGB O +ATOM 727 C3' DC B 36 76.110 80.540 99.310 1.00 0.26 SEGB C +ATOM 728 C2' DC B 36 75.300 79.570 98.460 1.00 0.26 SEGB C +ATOM 729 O3' DC B 36 77.510 80.510 99.120 1.00 0.26 SEGB O +ATOM 730 P DC B 37 78.180 80.760 97.690 1.00 0.60 SEGB P +ATOM 731 O1P DC B 37 79.550 81.270 97.910 1.00 0.60 SEGB O +ATOM 732 O2P DC B 37 77.260 81.490 96.800 1.00 0.60 SEGB O +ATOM 733 O5' DC B 37 78.280 79.240 97.230 1.00 0.60 SEGB O +ATOM 734 C5' DC B 37 79.020 78.320 98.010 1.00 0.60 SEGB C +ATOM 735 C4' DC B 37 79.380 77.030 97.280 1.00 0.60 SEGB C +ATOM 736 O4' DC B 37 78.270 76.160 97.170 1.00 0.60 SEGB O +ATOM 737 C1' DC B 37 77.990 75.910 95.800 1.00 0.60 SEGB C +ATOM 738 N1 DC B 37 76.500 75.930 95.630 1.00 0.60 SEGB N +ATOM 739 C6 DC B 37 75.790 77.100 95.580 1.00 0.60 SEGB C +ATOM 740 C5 DC B 37 74.440 77.070 95.450 1.00 0.60 SEGB C +ATOM 741 C4 DC B 37 73.820 75.800 95.400 1.00 0.60 SEGB C +ATOM 742 N4 DC B 37 72.530 75.720 95.270 1.00 0.60 SEGB N +ATOM 743 N3 DC B 37 74.470 74.660 95.530 1.00 0.60 SEGB N +ATOM 744 C2 DC B 37 75.820 74.700 95.610 1.00 0.60 SEGB C +ATOM 745 O2 DC B 37 76.410 73.620 95.700 1.00 0.60 SEGB O +ATOM 746 C3' DC B 37 79.950 77.300 95.890 1.00 0.60 SEGB C +ATOM 747 C2' DC B 37 78.750 76.980 95.000 1.00 0.60 SEGB C +ATOM 748 O3' DC B 37 81.080 76.460 95.790 1.00 0.60 SEGB O +ATOM 749 P DA B 38 81.850 76.150 94.440 1.00 0.20 SEGB P +ATOM 750 O1P DA B 38 83.230 75.840 94.880 1.00 0.20 SEGB O +ATOM 751 O2P DA B 38 81.620 77.220 93.450 1.00 0.20 SEGB O +ATOM 752 O5' DA B 38 81.100 74.830 93.990 1.00 0.20 SEGB O +ATOM 753 C5' DA B 38 81.080 73.690 94.840 1.00 0.20 SEGB C +ATOM 754 C4' DA B 38 80.510 72.460 94.140 1.00 0.20 SEGB C +ATOM 755 O4' DA B 38 79.100 72.560 94.000 1.00 0.20 SEGB O +ATOM 756 C1' DA B 38 78.730 72.350 92.650 1.00 0.20 SEGB C +ATOM 757 N9 DA B 38 77.590 73.250 92.380 1.00 0.20 SEGB N +ATOM 758 C8 DA B 38 77.590 74.630 92.360 1.00 0.20 SEGB C +ATOM 759 N7 DA B 38 76.410 75.170 92.240 1.00 0.20 SEGB N +ATOM 760 C5 DA B 38 75.560 74.050 92.170 1.00 0.20 SEGB C +ATOM 761 C6 DA B 38 74.170 73.860 92.050 1.00 0.20 SEGB C +ATOM 762 N6 DA B 38 73.280 74.840 91.970 1.00 0.20 SEGB N +ATOM 763 N1 DA B 38 73.630 72.640 92.020 1.00 0.20 SEGB N +ATOM 764 C2 DA B 38 74.450 71.600 92.070 1.00 0.20 SEGB C +ATOM 765 N3 DA B 38 75.780 71.610 92.190 1.00 0.20 SEGB N +ATOM 766 C4 DA B 38 76.270 72.880 92.240 1.00 0.20 SEGB C +ATOM 767 C3' DA B 38 81.130 72.260 92.750 1.00 0.20 SEGB C +ATOM 768 C2' DA B 38 79.980 72.680 91.830 1.00 0.20 SEGB C +ATOM 769 O3' DA B 38 81.550 70.910 92.690 1.00 0.20 SEGB O +ATOM 770 P DA B 39 82.180 70.260 91.390 1.00 0.47 SEGB P +ATOM 771 O1P DA B 39 83.000 69.130 91.870 1.00 0.47 SEGB O +ATOM 772 O2P DA B 39 82.830 71.340 90.610 1.00 0.47 SEGB O +ATOM 773 O5' DA B 39 80.850 69.710 90.690 1.00 0.47 SEGB O +ATOM 774 C5' DA B 39 80.080 68.750 91.390 1.00 0.47 SEGB C +ATOM 775 C4' DA B 39 78.890 68.170 90.620 1.00 0.47 SEGB C +ATOM 776 O4' DA B 39 77.830 69.110 90.520 1.00 0.47 SEGB O +ATOM 777 C1' DA B 39 77.390 69.190 89.180 1.00 0.47 SEGB C +ATOM 778 N9 DA B 39 76.950 70.580 88.920 1.00 0.47 SEGB N +ATOM 779 C8 DA B 39 77.710 71.720 88.820 1.00 0.47 SEGB C +ATOM 780 N7 DA B 39 77.030 72.830 88.690 1.00 0.47 SEGB N +ATOM 781 C5 DA B 39 75.700 72.360 88.690 1.00 0.47 SEGB C +ATOM 782 C6 DA B 39 74.430 72.980 88.610 1.00 0.47 SEGB C +ATOM 783 N6 DA B 39 74.240 74.280 88.470 1.00 0.47 SEGB N +ATOM 784 N1 DA B 39 73.310 72.270 88.670 1.00 0.47 SEGB N +ATOM 785 C2 DA B 39 73.410 70.950 88.800 1.00 0.47 SEGB C +ATOM 786 N3 DA B 39 74.520 70.220 88.890 1.00 0.47 SEGB N +ATOM 787 C4 DA B 39 75.640 71.000 88.830 1.00 0.47 SEGB C +ATOM 788 C3' DA B 39 79.280 67.700 89.220 1.00 0.47 SEGB C +ATOM 789 C2' DA B 39 78.610 68.770 88.360 1.00 0.47 SEGB C +ATOM 790 O3' DA B 39 78.800 66.370 89.070 1.00 0.47 SEGB O +ATOM 791 P DG B 40 78.870 65.580 87.700 1.00 0.43 SEGB P +ATOM 792 O1P DG B 40 79.010 64.140 88.030 1.00 0.43 SEGB O +ATOM 793 O2P DG B 40 79.890 66.180 86.820 1.00 0.43 SEGB O +ATOM 794 O5' DG B 40 77.410 65.860 87.130 1.00 0.43 SEGB O +ATOM 795 C5' DG B 40 76.280 65.450 87.880 1.00 0.43 SEGB C +ATOM 796 C4' DG B 40 74.960 65.520 87.120 1.00 0.43 SEGB C +ATOM 797 O4' DG B 40 74.490 66.850 87.070 1.00 0.43 SEGB O +ATOM 798 C1' DG B 40 74.300 67.230 85.720 1.00 0.43 SEGB C +ATOM 799 N9 DG B 40 74.730 68.630 85.580 1.00 0.43 SEGB N +ATOM 800 C8 DG B 40 76.010 69.130 85.600 1.00 0.43 SEGB C +ATOM 801 N7 DG B 40 76.100 70.430 85.490 1.00 0.43 SEGB N +ATOM 802 C5 DG B 40 74.750 70.820 85.400 1.00 0.43 SEGB C +ATOM 803 C6 DG B 40 74.150 72.120 85.280 1.00 0.43 SEGB C +ATOM 804 O6 DG B 40 74.690 73.220 85.220 1.00 0.43 SEGB O +ATOM 805 N1 DG B 40 72.770 72.080 85.270 1.00 0.43 SEGB N +ATOM 806 C2 DG B 40 72.030 70.950 85.350 1.00 0.43 SEGB C +ATOM 807 N2 DG B 40 70.740 71.070 85.310 1.00 0.43 SEGB N +ATOM 808 N3 DG B 40 72.540 69.720 85.440 1.00 0.43 SEGB N +ATOM 809 C4 DG B 40 73.910 69.730 85.470 1.00 0.43 SEGB C +ATOM 810 C3' DG B 40 75.090 64.970 85.700 1.00 0.43 SEGB C +ATOM 811 C2' DG B 40 75.150 66.270 84.900 1.00 0.43 SEGB C +ATOM 812 O3' DG B 40 74.000 64.100 85.450 1.00 0.43 SEGB O +ATOM 813 P DG B 41 73.620 63.610 83.990 1.00 0.62 SEGB P +ATOM 814 O1P DG B 41 72.970 62.300 84.130 1.00 0.62 SEGB O +ATOM 815 O2P DG B 41 74.830 63.700 83.140 1.00 0.62 SEGB O +ATOM 816 O5' DG B 41 72.550 64.700 83.580 1.00 0.62 SEGB O +ATOM 817 C5' DG B 41 71.360 64.830 84.350 1.00 0.62 SEGB C +ATOM 818 C4' DG B 41 70.280 65.640 83.630 1.00 0.62 SEGB C +ATOM 819 O4' DG B 41 70.600 67.030 83.610 1.00 0.62 SEGB O +ATOM 820 C1' DG B 41 70.750 67.470 82.270 1.00 0.62 SEGB C +ATOM 821 N9 DG B 41 71.940 68.340 82.160 1.00 0.62 SEGB N +ATOM 822 C8 DG B 41 73.270 67.990 82.110 1.00 0.62 SEGB C +ATOM 823 N7 DG B 41 74.100 69.000 82.000 1.00 0.62 SEGB N +ATOM 824 C5 DG B 41 73.240 70.110 81.970 1.00 0.62 SEGB C +ATOM 825 C6 DG B 41 73.510 71.520 81.890 1.00 0.62 SEGB C +ATOM 826 O6 DG B 41 74.600 72.090 81.830 1.00 0.62 SEGB O +ATOM 827 N1 DG B 41 72.380 72.300 81.890 1.00 0.62 SEGB N +ATOM 828 C2 DG B 41 71.120 71.810 81.970 1.00 0.62 SEGB C +ATOM 829 N2 DG B 41 70.150 72.670 81.980 1.00 0.62 SEGB N +ATOM 830 N3 DG B 41 70.820 70.520 82.050 1.00 0.62 SEGB N +ATOM 831 C4 DG B 41 71.920 69.710 82.060 1.00 0.62 SEGB C +ATOM 832 C3' DG B 41 70.090 65.140 82.190 1.00 0.62 SEGB C +ATOM 833 C2' DG B 41 70.870 66.210 81.420 1.00 0.62 SEGB C +ATOM 834 O3' DG B 41 68.700 65.020 81.920 1.00 0.62 SEGB O +ATOM 835 P DA B 42 68.120 64.910 80.450 1.00 0.37 SEGB P +ATOM 836 O1P DA B 42 66.800 64.250 80.530 1.00 0.37 SEGB O +ATOM 837 O2P DA B 42 69.150 64.320 79.550 1.00 0.37 SEGB O +ATOM 838 O5' DA B 42 67.900 66.450 80.110 1.00 0.37 SEGB O +ATOM 839 C5' DA B 42 67.060 67.230 80.970 1.00 0.37 SEGB C +ATOM 840 C4' DA B 42 66.610 68.570 80.370 1.00 0.37 SEGB C +ATOM 841 O4' DA B 42 67.690 69.500 80.340 1.00 0.37 SEGB O +ATOM 842 C1' DA B 42 67.960 69.880 79.000 1.00 0.37 SEGB C +ATOM 843 N9 DA B 42 69.420 69.900 78.820 1.00 0.37 SEGB N +ATOM 844 C8 DA B 42 70.280 68.830 78.790 1.00 0.37 SEGB C +ATOM 845 N7 DA B 42 71.540 69.140 78.640 1.00 0.37 SEGB N +ATOM 846 C5 DA B 42 71.500 70.540 78.590 1.00 0.37 SEGB C +ATOM 847 C6 DA B 42 72.480 71.550 78.470 1.00 0.37 SEGB C +ATOM 848 N6 DA B 42 73.760 71.310 78.340 1.00 0.37 SEGB N +ATOM 849 N1 DA B 42 72.150 72.840 78.470 1.00 0.37 SEGB N +ATOM 850 C2 DA B 42 70.870 73.150 78.570 1.00 0.37 SEGB C +ATOM 851 N3 DA B 42 69.830 72.330 78.690 1.00 0.37 SEGB N +ATOM 852 C4 DA B 42 70.220 71.020 78.700 1.00 0.37 SEGB C +ATOM 853 C3' DA B 42 66.070 68.400 78.950 1.00 0.37 SEGB C +ATOM 854 C2' DA B 42 67.280 68.820 78.130 1.00 0.37 SEGB C +ATOM 855 O3' DA B 42 64.910 69.200 78.800 1.00 0.37 SEGB O +ATOM 856 P DA B 43 64.220 69.480 77.400 1.00 0.83 SEGB P +ATOM 857 O1P DA B 43 62.810 69.830 77.650 1.00 0.83 SEGB O +ATOM 858 O2P DA B 43 64.520 68.330 76.510 1.00 0.83 SEGB O +ATOM 859 O5' DA B 43 65.000 70.780 76.920 1.00 0.83 SEGB O +ATOM 860 C5' DA B 43 64.940 71.960 77.720 1.00 0.83 SEGB C +ATOM 861 C4' DA B 43 65.340 73.240 77.000 1.00 0.83 SEGB C +ATOM 862 O4' DA B 43 66.750 73.380 76.930 1.00 0.83 SEGB O +ATOM 863 C1' DA B 43 67.150 73.410 75.570 1.00 0.83 SEGB C +ATOM 864 N9 DA B 43 68.330 72.530 75.420 1.00 0.83 SEGB N +ATOM 865 C8 DA B 43 68.380 71.150 75.410 1.00 0.83 SEGB C +ATOM 866 N7 DA B 43 69.580 70.650 75.270 1.00 0.83 SEGB N +ATOM 867 C5 DA B 43 70.380 71.800 75.200 1.00 0.83 SEGB C +ATOM 868 C6 DA B 43 71.770 72.040 75.070 1.00 0.83 SEGB C +ATOM 869 N6 DA B 43 72.680 71.090 74.960 1.00 0.83 SEGB N +ATOM 870 N1 DA B 43 72.260 73.270 75.050 1.00 0.83 SEGB N +ATOM 871 C2 DA B 43 71.410 74.290 75.150 1.00 0.83 SEGB C +ATOM 872 N3 DA B 43 70.090 74.220 75.270 1.00 0.83 SEGB N +ATOM 873 C4 DA B 43 69.640 72.940 75.300 1.00 0.83 SEGB C +ATOM 874 C3' DA B 43 64.730 73.300 75.600 1.00 0.83 SEGB C +ATOM 875 C2' DA B 43 65.950 72.930 74.760 1.00 0.83 SEGB C +ATOM 876 O3' DA B 43 64.140 74.580 75.380 1.00 0.83 SEGB O +ATOM 877 P DT B 44 63.770 75.130 73.930 1.00 0.44 SEGB P +ATOM 878 O1P DT B 44 62.690 76.140 74.080 1.00 0.44 SEGB O +ATOM 879 O2P DT B 44 63.590 73.980 73.020 1.00 0.44 SEGB O +ATOM 880 O5' DT B 44 65.130 75.870 73.550 1.00 0.44 SEGB O +ATOM 881 C5' DT B 44 65.650 76.890 74.400 1.00 0.44 SEGB C +ATOM 882 C4' DT B 44 66.860 77.600 73.780 1.00 0.44 SEGB C +ATOM 883 O4' DT B 44 67.960 76.710 73.700 1.00 0.44 SEGB O +ATOM 884 C1' DT B 44 68.420 76.640 72.370 1.00 0.44 SEGB C +ATOM 885 N1 DT B 44 68.940 75.260 72.110 1.00 0.44 SEGB N +ATOM 886 C6 DT B 44 68.080 74.180 72.050 1.00 0.44 SEGB C +ATOM 887 C5 DT B 44 68.540 72.910 71.850 1.00 0.44 SEGB C +ATOM 888 C7 DT B 44 67.550 71.760 71.770 1.00 0.44 SEGB C +ATOM 889 C4 DT B 44 69.970 72.660 71.700 1.00 0.44 SEGB C +ATOM 890 O4 DT B 44 70.500 71.560 71.510 1.00 0.44 SEGB O +ATOM 891 N3 DT B 44 70.760 73.780 71.790 1.00 0.44 SEGB N +ATOM 892 C2 DT B 44 70.320 75.080 71.970 1.00 0.44 SEGB C +ATOM 893 O2 DT B 44 71.140 75.990 71.970 1.00 0.44 SEGB O +ATOM 894 C3' DT B 44 66.530 78.100 72.370 1.00 0.44 SEGB C +ATOM 895 C2' DT B 44 67.210 77.030 71.520 1.00 0.44 SEGB C +ATOM 896 O3' DT B 44 67.010 79.420 72.180 1.00 0.44 SEGB O +ATOM 897 P DC B 45 66.950 80.160 70.760 1.00 0.69 SEGB P +ATOM 898 O1P DC B 45 66.770 81.590 71.010 1.00 0.69 SEGB O +ATOM 899 O2P DC B 45 65.960 79.460 69.910 1.00 0.69 SEGB O +ATOM 900 O5' DC B 45 68.420 79.900 70.210 1.00 0.69 SEGB O +ATOM 901 C5' DC B 45 69.530 80.500 70.880 1.00 0.69 SEGB C +ATOM 902 C4' DC B 45 70.850 80.390 70.090 1.00 0.69 SEGB C +ATOM 903 O4' DC B 45 71.360 79.070 70.190 1.00 0.69 SEGB O +ATOM 904 C1' DC B 45 71.570 78.530 68.890 1.00 0.69 SEGB C +ATOM 905 N1 DC B 45 71.130 77.110 68.840 1.00 0.69 SEGB N +ATOM 906 C6 DC B 45 69.800 76.790 68.980 1.00 0.69 SEGB C +ATOM 907 C5 DC B 45 69.380 75.520 68.800 1.00 0.69 SEGB C +ATOM 908 C4 DC B 45 70.370 74.550 68.510 1.00 0.69 SEGB C +ATOM 909 N4 DC B 45 70.030 73.310 68.370 1.00 0.69 SEGB N +ATOM 910 N3 DC B 45 71.650 74.820 68.420 1.00 0.69 SEGB N +ATOM 911 C2 DC B 45 72.060 76.100 68.580 1.00 0.69 SEGB C +ATOM 912 O2 DC B 45 73.260 76.330 68.480 1.00 0.69 SEGB O +ATOM 913 C3' DC B 45 70.660 80.770 68.610 1.00 0.69 SEGB C +ATOM 914 C2' DC B 45 70.730 79.400 67.950 1.00 0.69 SEGB C +ATOM 915 O3' DC B 45 71.620 81.720 68.170 1.00 0.69 SEGB O +ATOM 916 P DA B 46 71.930 82.000 66.620 1.00 0.40 SEGB P +ATOM 917 O1P DA B 46 72.400 83.390 66.490 1.00 0.40 SEGB O +ATOM 918 O2P DA B 46 70.780 81.560 65.790 1.00 0.40 SEGB O +ATOM 919 O5' DA B 46 73.140 81.010 66.380 1.00 0.40 SEGB O +ATOM 920 C5' DA B 46 74.270 81.030 67.250 1.00 0.40 SEGB C +ATOM 921 C4' DA B 46 75.480 80.280 66.700 1.00 0.40 SEGB C +ATOM 922 O4' DA B 46 75.300 78.870 66.710 1.00 0.40 SEGB O +ATOM 923 C1' DA B 46 75.220 78.380 65.380 1.00 0.40 SEGB C +ATOM 924 N9 DA B 46 74.030 77.520 65.250 1.00 0.40 SEGB N +ATOM 925 C8 DA B 46 72.710 77.910 65.210 1.00 0.40 SEGB C +ATOM 926 N7 DA B 46 71.850 76.940 65.100 1.00 0.40 SEGB N +ATOM 927 C5 DA B 46 72.690 75.800 65.060 1.00 0.40 SEGB C +ATOM 928 C6 DA B 46 72.480 74.410 64.950 1.00 0.40 SEGB C +ATOM 929 N6 DA B 46 71.310 73.840 64.810 1.00 0.40 SEGB N +ATOM 930 N1 DA B 46 73.500 73.550 64.940 1.00 0.40 SEGB N +ATOM 931 C2 DA B 46 74.730 74.050 65.010 1.00 0.40 SEGB C +ATOM 932 N3 DA B 46 75.090 75.320 65.120 1.00 0.40 SEGB N +ATOM 933 C4 DA B 46 74.010 76.150 65.140 1.00 0.40 SEGB C +ATOM 934 C3' DA B 46 75.850 80.690 65.280 1.00 0.40 SEGB C +ATOM 935 C2' DA B 46 75.160 79.610 64.460 1.00 0.40 SEGB C +ATOM 936 O3' DA B 46 77.270 80.720 65.180 1.00 0.40 SEGB O +ATOM 937 P DG B 47 78.040 80.840 63.780 1.00 0.86 SEGB P +ATOM 938 O1P DG B 47 79.360 81.410 64.110 1.00 0.86 SEGB O +ATOM 939 O2P DG B 47 77.170 81.540 62.810 1.00 0.86 SEGB O +ATOM 940 O5' DG B 47 78.210 79.310 63.380 1.00 0.86 SEGB O +ATOM 941 C5' DG B 47 78.960 78.440 64.220 1.00 0.86 SEGB C +ATOM 942 C4' DG B 47 79.350 77.120 63.550 1.00 0.86 SEGB C +ATOM 943 O4' DG B 47 78.250 76.220 63.480 1.00 0.86 SEGB O +ATOM 944 C1' DG B 47 77.960 75.920 62.120 1.00 0.86 SEGB C +ATOM 945 N9 DG B 47 76.490 75.910 61.930 1.00 0.86 SEGB N +ATOM 946 C8 DG B 47 75.640 76.990 61.870 1.00 0.86 SEGB C +ATOM 947 N7 DG B 47 74.380 76.680 61.730 1.00 0.86 SEGB N +ATOM 948 C5 DG B 47 74.400 75.280 61.680 1.00 0.86 SEGB C +ATOM 949 C6 DG B 47 73.340 74.310 61.550 1.00 0.86 SEGB C +ATOM 950 O6 DG B 47 72.120 74.500 61.480 1.00 0.86 SEGB O +ATOM 951 N1 DG B 47 73.780 73.010 61.520 1.00 0.86 SEGB N +ATOM 952 C2 DG B 47 75.080 72.650 61.600 1.00 0.86 SEGB C +ATOM 953 N2 DG B 47 75.350 71.380 61.510 1.00 0.86 SEGB N +ATOM 954 N3 DG B 47 76.100 73.500 61.750 1.00 0.86 SEGB N +ATOM 955 C4 DG B 47 75.690 74.810 61.780 1.00 0.86 SEGB C +ATOM 956 C3' DG B 47 79.910 77.310 62.140 1.00 0.86 SEGB C +ATOM 957 C2' DG B 47 78.670 76.990 61.300 1.00 0.86 SEGB C +ATOM 958 O3' DG B 47 81.020 76.430 61.980 1.00 0.86 SEGB O +ATOM 959 P DC B 48 81.700 76.160 60.570 1.00 0.16 SEGB P +ATOM 960 O1P DC B 48 83.120 75.800 60.780 1.00 0.16 SEGB O +ATOM 961 O2P DC B 48 81.390 77.270 59.650 1.00 0.16 SEGB O +ATOM 962 O5' DC B 48 80.920 74.860 60.100 1.00 0.16 SEGB O +ATOM 963 C5' DC B 48 81.060 73.650 60.840 1.00 0.16 SEGB C +ATOM 964 C4' DC B 48 80.570 72.440 60.050 1.00 0.16 SEGB C +ATOM 965 O4' DC B 48 79.150 72.430 59.990 1.00 0.16 SEGB O +ATOM 966 C1' DC B 48 78.730 72.380 58.650 1.00 0.16 SEGB C +ATOM 967 N1 DC B 48 77.530 73.260 58.510 1.00 0.16 SEGB N +ATOM 968 C6 DC B 48 77.640 74.630 58.590 1.00 0.16 SEGB C +ATOM 969 C5 DC B 48 76.540 75.420 58.480 1.00 0.16 SEGB C +ATOM 970 C4 DC B 48 75.300 74.760 58.290 1.00 0.16 SEGB C +ATOM 971 N4 DC B 48 74.200 75.460 58.210 1.00 0.16 SEGB N +ATOM 972 N3 DC B 48 75.150 73.460 58.250 1.00 0.16 SEGB N +ATOM 973 C2 DC B 48 76.260 72.680 58.350 1.00 0.16 SEGB C +ATOM 974 O2 DC B 48 76.100 71.460 58.310 1.00 0.16 SEGB O +ATOM 975 C3' DC B 48 81.150 72.410 58.630 1.00 0.16 SEGB C +ATOM 976 C2' DC B 48 79.930 72.820 57.800 1.00 0.16 SEGB C +ATOM 977 O3' DC B 48 81.700 71.130 58.390 1.00 0.16 SEGB O +ATOM 978 P DG B 49 82.100 70.610 56.940 1.00 0.36 SEGB P +ATOM 979 O1P DG B 49 83.130 69.560 57.090 1.00 0.36 SEGB O +ATOM 980 O2P DG B 49 82.400 71.750 56.050 1.00 0.36 SEGB O +ATOM 981 O5' DG B 49 80.740 69.930 56.480 1.00 0.36 SEGB O +ATOM 982 C5' DG B 49 80.210 68.850 57.250 1.00 0.36 SEGB C +ATOM 983 C4' DG B 49 79.060 68.130 56.560 1.00 0.36 SEGB C +ATOM 984 O4' DG B 49 77.860 68.900 56.590 1.00 0.36 SEGB O +ATOM 985 C1' DG B 49 77.430 69.170 55.260 1.00 0.36 SEGB C +ATOM 986 N9 DG B 49 76.950 70.560 55.140 1.00 0.36 SEGB N +ATOM 987 C8 DG B 49 77.690 71.720 55.110 1.00 0.36 SEGB C +ATOM 988 N7 DG B 49 76.980 72.820 55.020 1.00 0.36 SEGB N +ATOM 989 C5 DG B 49 75.660 72.340 54.970 1.00 0.36 SEGB C +ATOM 990 C6 DG B 49 74.410 73.040 54.880 1.00 0.36 SEGB C +ATOM 991 O6 DG B 49 74.190 74.250 54.860 1.00 0.36 SEGB O +ATOM 992 N1 DG B 49 73.320 72.200 54.820 1.00 0.36 SEGB N +ATOM 993 C2 DG B 49 73.410 70.850 54.850 1.00 0.36 SEGB C +ATOM 994 N2 DG B 49 72.290 70.190 54.780 1.00 0.36 SEGB N +ATOM 995 N3 DG B 49 74.530 70.160 54.970 1.00 0.36 SEGB N +ATOM 996 C4 DG B 49 75.640 70.960 55.030 1.00 0.36 SEGB C +ATOM 997 C3' DG B 49 79.390 67.780 55.100 1.00 0.36 SEGB C +ATOM 998 C2' DG B 49 78.640 68.890 54.370 1.00 0.36 SEGB C +ATOM 999 O3' DG B 49 78.960 66.450 54.850 1.00 0.36 SEGB O +ATOM 1000 P DA B 50 78.910 65.810 53.390 1.00 0.27 SEGB P +ATOM 1001 O1P DA B 50 79.120 64.360 53.500 1.00 0.27 SEGB O +ATOM 1002 O2P DA B 50 79.750 66.590 52.450 1.00 0.27 SEGB O +ATOM 1003 O5' DA B 50 77.370 66.070 53.040 1.00 0.27 SEGB O +ATOM 1004 C5' DA B 50 76.370 65.580 53.910 1.00 0.27 SEGB C +ATOM 1005 C4' DA B 50 74.990 65.450 53.270 1.00 0.27 SEGB C +ATOM 1006 O4' DA B 50 74.290 66.690 53.200 1.00 0.27 SEGB O +ATOM 1007 C1' DA B 50 74.190 67.130 51.860 1.00 0.27 SEGB C +ATOM 1008 N9 DA B 50 74.680 68.520 51.750 1.00 0.27 SEGB N +ATOM 1009 C8 DA B 50 75.980 68.990 51.790 1.00 0.27 SEGB C +ATOM 1010 N7 DA B 50 76.090 70.280 51.660 1.00 0.27 SEGB N +ATOM 1011 C5 DA B 50 74.760 70.710 51.570 1.00 0.27 SEGB C +ATOM 1012 C6 DA B 50 74.120 71.970 51.460 1.00 0.27 SEGB C +ATOM 1013 N6 DA B 50 74.740 73.130 51.400 1.00 0.27 SEGB N +ATOM 1014 N1 DA B 50 72.780 72.060 51.430 1.00 0.27 SEGB N +ATOM 1015 C2 DA B 50 72.080 70.940 51.480 1.00 0.27 SEGB C +ATOM 1016 N3 DA B 50 72.530 69.690 51.560 1.00 0.27 SEGB N +ATOM 1017 C4 DA B 50 73.900 69.650 51.630 1.00 0.27 SEGB C +ATOM 1018 C3' DA B 50 75.020 64.850 51.860 1.00 0.27 SEGB C +ATOM 1019 C2' DA B 50 75.010 66.130 51.020 1.00 0.27 SEGB C +ATOM 1020 O3' DA B 50 73.910 63.970 51.720 1.00 0.27 SEGB O +ATOM 1021 P DT B 51 73.340 63.440 50.330 1.00 0.25 SEGB P +ATOM 1022 O1P DT B 51 72.480 62.270 50.610 1.00 0.25 SEGB O +ATOM 1023 O2P DT B 51 74.410 63.300 49.330 1.00 0.25 SEGB O +ATOM 1024 O5' DT B 51 72.370 64.620 49.900 1.00 0.25 SEGB O +ATOM 1025 C5' DT B 51 71.240 64.910 50.690 1.00 0.25 SEGB C +ATOM 1026 C4' DT B 51 70.210 65.770 49.960 1.00 0.25 SEGB C +ATOM 1027 O4' DT B 51 70.660 67.120 49.940 1.00 0.25 SEGB O +ATOM 1028 C1' DT B 51 70.720 67.570 48.600 1.00 0.25 SEGB C +ATOM 1029 N1 DT B 51 71.900 68.460 48.430 1.00 0.25 SEGB N +ATOM 1030 C6 DT B 51 73.180 67.940 48.420 1.00 0.25 SEGB C +ATOM 1031 C5 DT B 51 74.260 68.750 48.240 1.00 0.25 SEGB C +ATOM 1032 C7 DT B 51 75.650 68.140 48.180 1.00 0.25 SEGB C +ATOM 1033 C4 DT B 51 74.090 70.190 48.090 1.00 0.25 SEGB C +ATOM 1034 O4 DT B 51 75.000 70.990 47.930 1.00 0.25 SEGB O +ATOM 1035 N3 DT B 51 72.780 70.630 48.140 1.00 0.25 SEGB N +ATOM 1036 C2 DT B 51 71.670 69.840 48.310 1.00 0.25 SEGB C +ATOM 1037 O2 DT B 51 70.550 70.350 48.350 1.00 0.25 SEGB O +ATOM 1038 C3' DT B 51 69.980 65.280 48.530 1.00 0.25 SEGB C +ATOM 1039 C2' DT B 51 70.790 66.300 47.740 1.00 0.25 SEGB C +ATOM 1040 O3' DT B 51 68.590 65.250 48.270 1.00 0.25 SEGB O +ATOM 1041 P DC B 52 68.000 65.060 46.800 1.00 0.66 SEGB P +ATOM 1042 O1P DC B 52 66.710 64.380 46.950 1.00 0.66 SEGB O +ATOM 1043 O2P DC B 52 69.030 64.510 45.890 1.00 0.66 SEGB O +ATOM 1044 O5' DC B 52 67.740 66.590 46.430 1.00 0.66 SEGB O +ATOM 1045 C5' DC B 52 66.910 67.380 47.260 1.00 0.66 SEGB C +ATOM 1046 C4' DC B 52 66.530 68.720 46.640 1.00 0.66 SEGB C +ATOM 1047 O4' DC B 52 67.650 69.610 46.580 1.00 0.66 SEGB O +ATOM 1048 C1' DC B 52 67.960 69.940 45.230 1.00 0.66 SEGB C +ATOM 1049 N1 DC B 52 69.440 69.910 45.050 1.00 0.66 SEGB N +ATOM 1050 C6 DC B 52 70.140 68.730 45.140 1.00 0.66 SEGB C +ATOM 1051 C5 DC B 52 71.490 68.720 45.020 1.00 0.66 SEGB C +ATOM 1052 C4 DC B 52 72.130 69.970 44.790 1.00 0.66 SEGB C +ATOM 1053 N4 DC B 52 73.420 70.020 44.620 1.00 0.66 SEGB N +ATOM 1054 N3 DC B 52 71.480 71.110 44.710 1.00 0.66 SEGB N +ATOM 1055 C2 DC B 52 70.130 71.110 44.860 1.00 0.66 SEGB C +ATOM 1056 O2 DC B 52 69.550 72.190 44.800 1.00 0.66 SEGB O +ATOM 1057 C3' DC B 52 65.960 68.600 45.230 1.00 0.66 SEGB C +ATOM 1058 C2' DC B 52 67.190 68.930 44.380 1.00 0.66 SEGB C +ATOM 1059 O3' DC B 52 64.870 69.500 45.100 1.00 0.66 SEGB O +ATOM 1060 P DA B 53 64.100 69.690 43.720 1.00 0.37 SEGB P +ATOM 1061 O1P DA B 53 62.700 70.110 43.980 1.00 0.37 SEGB O +ATOM 1062 O2P DA B 53 64.340 68.510 42.860 1.00 0.37 SEGB O +ATOM 1063 O5' DA B 53 64.860 70.950 43.130 1.00 0.37 SEGB O +ATOM 1064 C5' DA B 53 64.800 72.180 43.850 1.00 0.37 SEGB C +ATOM 1065 C4' DA B 53 65.320 73.390 43.090 1.00 0.37 SEGB C +ATOM 1066 O4' DA B 53 66.740 73.380 43.050 1.00 0.37 SEGB O +ATOM 1067 C1' DA B 53 67.170 73.390 41.700 1.00 0.37 SEGB C +ATOM 1068 N9 DA B 53 68.350 72.510 41.580 1.00 0.37 SEGB N +ATOM 1069 C8 DA B 53 68.390 71.140 41.590 1.00 0.37 SEGB C +ATOM 1070 N7 DA B 53 69.590 70.630 41.500 1.00 0.37 SEGB N +ATOM 1071 C5 DA B 53 70.400 71.770 41.420 1.00 0.37 SEGB C +ATOM 1072 C6 DA B 53 71.790 72.000 41.290 1.00 0.37 SEGB C +ATOM 1073 N6 DA B 53 72.700 71.060 41.190 1.00 0.37 SEGB N +ATOM 1074 N1 DA B 53 72.280 73.240 41.230 1.00 0.37 SEGB N +ATOM 1075 C2 DA B 53 71.430 74.260 41.290 1.00 0.37 SEGB C +ATOM 1076 N3 DA B 53 70.110 74.210 41.390 1.00 0.37 SEGB N +ATOM 1077 C4 DA B 53 69.660 72.920 41.460 1.00 0.37 SEGB C +ATOM 1078 C3' DA B 53 64.770 73.410 41.660 1.00 0.37 SEGB C +ATOM 1079 C2' DA B 53 65.980 72.890 40.880 1.00 0.37 SEGB C +ATOM 1080 O3' DA B 53 64.330 74.720 41.370 1.00 0.37 SEGB O +ATOM 1081 P DG B 54 64.010 75.200 39.890 1.00 0.89 SEGB P +ATOM 1082 O1P DG B 54 63.010 76.290 39.960 1.00 0.89 SEGB O +ATOM 1083 O2P DG B 54 63.720 74.020 39.070 1.00 0.89 SEGB O +ATOM 1084 O5' DG B 54 65.430 75.840 39.530 1.00 0.89 SEGB O +ATOM 1085 C5' DG B 54 65.930 76.910 40.340 1.00 0.89 SEGB C +ATOM 1086 C4' DG B 54 66.980 77.770 39.640 1.00 0.89 SEGB C +ATOM 1087 O4' DG B 54 68.260 77.130 39.600 1.00 0.89 SEGB O +ATOM 1088 C1' DG B 54 68.560 76.760 38.260 1.00 0.89 SEGB C +ATOM 1089 N9 DG B 54 69.020 75.350 38.210 1.00 0.89 SEGB N +ATOM 1090 C8 DG B 54 68.260 74.200 38.200 1.00 0.89 SEGB C +ATOM 1091 N7 DG B 54 68.940 73.090 38.110 1.00 0.89 SEGB N +ATOM 1092 C5 DG B 54 70.270 73.540 38.040 1.00 0.89 SEGB C +ATOM 1093 C6 DG B 54 71.510 72.820 37.920 1.00 0.89 SEGB C +ATOM 1094 O6 DG B 54 71.700 71.600 37.850 1.00 0.89 SEGB O +ATOM 1095 N1 DG B 54 72.620 73.640 37.890 1.00 0.89 SEGB N +ATOM 1096 C2 DG B 54 72.570 74.980 37.990 1.00 0.89 SEGB C +ATOM 1097 N2 DG B 54 73.710 75.600 37.950 1.00 0.89 SEGB N +ATOM 1098 N3 DG B 54 71.450 75.700 38.110 1.00 0.89 SEGB N +ATOM 1099 C4 DG B 54 70.320 74.920 38.120 1.00 0.89 SEGB C +ATOM 1100 C3' DG B 54 66.570 78.130 38.210 1.00 0.89 SEGB C +ATOM 1101 C2' DG B 54 67.300 77.030 37.440 1.00 0.89 SEGB C +ATOM 1102 O3' DG B 54 66.940 79.480 37.940 1.00 0.89 SEGB O +ATOM 1103 P DG B 55 67.110 80.080 36.480 1.00 0.34 SEGB P +ATOM 1104 O1P DG B 55 67.020 81.560 36.540 1.00 0.34 SEGB O +ATOM 1105 O2P DG B 55 66.200 79.360 35.550 1.00 0.34 SEGB O +ATOM 1106 O5' DG B 55 68.610 79.680 36.170 1.00 0.34 SEGB O +ATOM 1107 C5' DG B 55 69.670 80.180 36.990 1.00 0.34 SEGB C +ATOM 1108 C4' DG B 55 70.980 80.410 36.230 1.00 0.34 SEGB C +ATOM 1109 O4' DG B 55 71.740 79.220 36.140 1.00 0.34 SEGB O +ATOM 1110 C1' DG B 55 71.700 78.700 34.820 1.00 0.34 SEGB C +ATOM 1111 N9 DG B 55 71.220 77.300 34.830 1.00 0.34 SEGB N +ATOM 1112 C8 DG B 55 69.930 76.840 34.890 1.00 0.34 SEGB C +ATOM 1113 N7 DG B 55 69.790 75.540 34.780 1.00 0.34 SEGB N +ATOM 1114 C5 DG B 55 71.120 75.100 34.660 1.00 0.34 SEGB C +ATOM 1115 C6 DG B 55 71.670 73.780 34.520 1.00 0.34 SEGB C +ATOM 1116 O6 DG B 55 71.090 72.700 34.420 1.00 0.34 SEGB O +ATOM 1117 N1 DG B 55 73.050 73.770 34.500 1.00 0.34 SEGB N +ATOM 1118 C2 DG B 55 73.820 74.880 34.580 1.00 0.34 SEGB C +ATOM 1119 N2 DG B 55 75.110 74.720 34.530 1.00 0.34 SEGB N +ATOM 1120 N3 DG B 55 73.360 76.120 34.650 1.00 0.34 SEGB N +ATOM 1121 C4 DG B 55 71.990 76.170 34.710 1.00 0.34 SEGB C +ATOM 1122 C3' DG B 55 70.780 80.950 34.810 1.00 0.34 SEGB C +ATOM 1123 C2' DG B 55 70.790 79.640 34.020 1.00 0.34 SEGB C +ATOM 1124 O3' DG B 55 71.800 81.910 34.510 1.00 0.34 SEGB O +ATOM 1125 P DG B 56 72.280 82.260 33.030 1.00 0.87 SEGB P +ATOM 1126 O1P DG B 56 73.010 83.550 33.060 1.00 0.87 SEGB O +ATOM 1127 O2P DG B 56 71.140 82.100 32.100 1.00 0.87 SEGB O +ATOM 1128 O5' DG B 56 73.330 81.100 32.770 1.00 0.87 SEGB O +ATOM 1129 C5' DG B 56 74.480 80.980 33.610 1.00 0.87 SEGB C +ATOM 1130 C4' DG B 56 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+ATOM 1346 C2' DC B 66 75.180 79.590 -3.210 1.00 0.21 SEGB C +ATOM 1347 O3' DC B 66 77.400 80.250 -2.550 1.00 0.21 SEGB O +END diff --git a/scripts/vispdb/dna_std_bb-torsions_avg-kss.pdb b/scripts/vispdb/dna_std_bb-torsions_avg-kss.pdb new file mode 100755 index 00000000..3e667e20 --- /dev/null +++ b/scripts/vispdb/dna_std_bb-torsions_avg-kss.pdb @@ -0,0 +1,1351 @@ +HEADER +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +ATOM 1 O5' DG A 1 73.070 65.210 -4.750 1.00 0.13 SEGA O +ATOM 2 C5' DG A 1 74.300 65.180 -5.470 1.00 0.13 SEGA C +ATOM 3 C4' DG A 1 75.490 65.840 -4.730 1.00 0.13 SEGA C +ATOM 4 O4' DG A 1 75.260 67.230 -4.580 1.00 0.13 SEGA O +ATOM 5 C1' DG A 1 75.170 67.580 -3.200 1.00 0.13 SEGA C +ATOM 6 N9 DG A 1 74.010 68.480 -3.030 1.00 0.13 SEGA N +ATOM 7 C8 DG A 1 72.680 68.150 -3.020 1.00 0.13 SEGA C +ATOM 8 N7 DG A 1 71.870 69.170 -3.010 1.00 0.13 SEGA N +ATOM 9 C5 DG A 1 72.730 70.270 -2.940 1.00 0.13 SEGA C +ATOM 10 C6 DG A 1 72.460 71.690 -2.890 1.00 0.13 SEGA C +ATOM 11 O6 DG A 1 71.390 72.280 -2.900 1.00 0.13 SEGA O +ATOM 12 N1 DG A 1 73.600 72.460 -2.840 1.00 0.13 SEGA N +ATOM 13 C2 DG A 1 74.860 71.950 -2.810 1.00 0.13 SEGA C +ATOM 14 N2 DG A 1 75.850 72.800 -2.860 1.00 0.13 SEGA N +ATOM 15 N3 DG A 1 75.160 70.650 -2.910 1.00 0.13 SEGA N +ATOM 16 C4 DG A 1 74.050 69.860 -2.950 1.00 0.13 SEGA C +ATOM 17 C3' DG A 1 75.770 65.270 -3.340 1.00 0.13 SEGA C +ATOM 18 C2' DG A 1 75.020 66.250 -2.450 1.00 0.13 SEGA C +ATOM 19 O3' DG A 1 77.170 65.200 -3.150 1.00 0.13 SEGA O +ATOM 20 P DA A 2 77.870 64.970 -1.740 1.00 0.15 SEGA P +ATOM 21 O1P DA A 2 79.180 64.330 -1.980 1.00 0.15 SEGA O +ATOM 22 O2P DA A 2 76.900 64.320 -0.830 1.00 0.15 SEGA O +ATOM 23 O5' DA A 2 78.110 66.480 -1.280 1.00 0.15 SEGA O +ATOM 24 C5' DA A 2 78.960 67.320 -2.050 1.00 0.15 SEGA C +ATOM 25 C4' DA A 2 79.310 68.630 -1.340 1.00 0.15 SEGA C +ATOM 26 O4' DA A 2 78.170 69.480 -1.270 1.00 0.15 SEGA O +ATOM 27 C1' DA A 2 77.880 69.750 0.100 1.00 0.15 SEGA C +ATOM 28 N9 DA A 2 76.410 69.720 0.280 1.00 0.15 SEGA N +ATOM 29 C8 DA A 2 75.560 68.650 0.240 1.00 0.15 SEGA C +ATOM 30 N7 DA A 2 74.290 68.950 0.300 1.00 0.15 SEGA N +ATOM 31 C5 DA A 2 74.320 70.350 0.460 1.00 0.15 SEGA C +ATOM 32 C6 DA A 2 73.350 71.360 0.600 1.00 0.15 SEGA C +ATOM 33 N6 DA A 2 72.050 71.140 0.610 1.00 0.15 SEGA N +ATOM 34 N1 DA A 2 73.690 72.640 0.750 1.00 0.15 SEGA N +ATOM 35 C2 DA A 2 74.980 72.930 0.770 1.00 0.15 SEGA C +ATOM 36 N3 DA A 2 76.010 72.110 0.600 1.00 0.15 SEGA N +ATOM 37 C4 DA A 2 75.610 70.820 0.460 1.00 0.15 SEGA C +ATOM 38 C3' DA A 2 79.850 68.400 0.070 1.00 0.15 SEGA C +ATOM 39 C2' DA A 2 78.600 68.690 0.910 1.00 0.15 SEGA C +ATOM 40 O3' DA A 2 80.940 69.280 0.270 1.00 0.15 SEGA O +ATOM 41 P DG A 3 81.660 69.470 1.680 1.00 0.20 SEGA P +ATOM 42 O1P DG A 3 83.060 69.910 1.420 1.00 0.20 SEGA O +ATOM 43 O2P DG A 3 81.390 68.310 2.550 1.00 0.20 SEGA O +ATOM 44 O5' DG A 3 80.840 70.730 2.220 1.00 0.20 SEGA O +ATOM 45 C5' DG A 3 80.840 71.930 1.470 1.00 0.20 SEGA C +ATOM 46 C4' DG A 3 80.620 73.180 2.300 1.00 0.20 SEGA C +ATOM 47 O4' DG A 3 79.250 73.550 2.400 1.00 0.20 SEGA O +ATOM 48 C1' DG A 3 78.790 73.320 3.720 1.00 0.20 SEGA C +ATOM 49 N9 DG A 3 77.580 72.450 3.740 1.00 0.20 SEGA N +ATOM 50 C8 DG A 3 77.510 71.080 3.730 1.00 0.20 SEGA C +ATOM 51 N7 DG A 3 76.300 70.600 3.850 1.00 0.20 SEGA N +ATOM 52 C5 DG A 3 75.500 71.760 3.900 1.00 0.20 SEGA C +ATOM 53 C6 DG A 3 74.080 71.910 3.970 1.00 0.20 SEGA C +ATOM 54 O6 DG A 3 73.200 71.040 3.980 1.00 0.20 SEGA O +ATOM 55 N1 DG A 3 73.670 73.230 4.010 1.00 0.20 SEGA N +ATOM 56 C2 DG A 3 74.520 74.280 3.930 1.00 0.20 SEGA C +ATOM 57 N2 DG A 3 73.990 75.480 3.930 1.00 0.20 SEGA N +ATOM 58 N3 DG A 3 75.840 74.190 3.830 1.00 0.20 SEGA N +ATOM 59 C4 DG A 3 76.280 72.890 3.830 1.00 0.20 SEGA C +ATOM 60 C3' DG A 3 81.200 73.120 3.720 1.00 0.20 SEGA C +ATOM 61 C2' DG A 3 79.960 72.710 4.500 1.00 0.20 SEGA C +ATOM 62 O3' DG A 3 81.810 74.380 3.990 1.00 0.20 SEGA O +ATOM 63 P DA A 4 82.000 74.970 5.460 1.00 0.25 SEGA P +ATOM 64 O1P DA A 4 83.040 76.020 5.430 1.00 0.25 SEGA O +ATOM 65 O2P DA A 4 82.180 73.840 6.400 1.00 0.25 SEGA O +ATOM 66 O5' DA A 4 80.580 75.650 5.720 1.00 0.25 SEGA O +ATOM 67 C5' DA A 4 80.150 76.720 4.900 1.00 0.25 SEGA C +ATOM 68 C4' DA A 4 79.030 77.550 5.530 1.00 0.25 SEGA C +ATOM 69 O4' DA A 4 77.800 76.830 5.560 1.00 0.25 SEGA O +ATOM 70 C1' DA A 4 77.380 76.610 6.910 1.00 0.25 SEGA C +ATOM 71 N9 DA A 4 76.930 75.210 7.080 1.00 0.25 SEGA N +ATOM 72 C8 DA A 4 77.690 74.070 7.100 1.00 0.25 SEGA C +ATOM 73 N7 DA A 4 77.010 72.960 7.220 1.00 0.25 SEGA N +ATOM 74 C5 DA A 4 75.690 73.410 7.260 1.00 0.25 SEGA C +ATOM 75 C6 DA A 4 74.420 72.780 7.340 1.00 0.25 SEGA C +ATOM 76 N6 DA A 4 74.230 71.480 7.340 1.00 0.25 SEGA N +ATOM 77 N1 DA A 4 73.300 73.500 7.350 1.00 0.25 SEGA N +ATOM 78 C2 DA A 4 73.400 74.820 7.320 1.00 0.25 SEGA C +ATOM 79 N3 DA A 4 74.500 75.560 7.260 1.00 0.25 SEGA N +ATOM 80 C4 DA A 4 75.630 74.780 7.210 1.00 0.25 SEGA C +ATOM 81 C3' DA A 4 79.390 77.950 6.960 1.00 0.25 SEGA C +ATOM 82 C2' DA A 4 78.610 76.920 7.770 1.00 0.25 SEGA C +ATOM 83 O3' DA A 4 79.030 79.300 7.190 1.00 0.25 SEGA O +ATOM 84 P DT A 5 79.060 79.970 8.630 1.00 0.23 SEGA P +ATOM 85 O1P DT A 5 79.400 81.390 8.450 1.00 0.23 SEGA O +ATOM 86 O2P DT A 5 79.860 79.140 9.560 1.00 0.23 SEGA O +ATOM 87 O5' DT A 5 77.530 79.830 9.040 1.00 0.23 SEGA O +ATOM 88 C5' DT A 5 76.520 80.400 8.220 1.00 0.23 SEGA C +ATOM 89 C4' DT A 5 75.120 80.310 8.830 1.00 0.23 SEGA C +ATOM 90 O4' DT A 5 74.710 78.950 8.910 1.00 0.23 SEGA O +ATOM 91 C1' DT A 5 74.430 78.620 10.260 1.00 0.23 SEGA C +ATOM 92 N1 DT A 5 74.860 77.210 10.500 1.00 0.23 SEGA N +ATOM 93 C6 DT A 5 76.200 76.870 10.560 1.00 0.23 SEGA C +ATOM 94 C5 DT A 5 76.590 75.580 10.700 1.00 0.23 SEGA C +ATOM 95 C7 DT A 5 78.070 75.240 10.790 1.00 0.23 SEGA C +ATOM 96 C4 DT A 5 75.600 74.500 10.770 1.00 0.23 SEGA C +ATOM 97 O4 DT A 5 75.850 73.300 10.860 1.00 0.23 SEGA O +ATOM 98 N3 DT A 5 74.300 74.920 10.710 1.00 0.23 SEGA N +ATOM 99 C2 DT A 5 73.870 76.220 10.570 1.00 0.23 SEGA C +ATOM 100 O2 DT A 5 72.670 76.450 10.500 1.00 0.23 SEGA O +ATOM 101 C3' DT A 5 75.080 80.920 10.230 1.00 0.23 SEGA C +ATOM 102 C2' DT A 5 75.150 79.670 11.110 1.00 0.23 SEGA C +ATOM 103 O3' DT A 5 73.900 81.700 10.380 1.00 0.23 SEGA O +ATOM 104 P DG A 6 73.490 82.360 11.770 1.00 0.83 SEGA P +ATOM 105 O1P DG A 6 72.770 83.630 11.490 1.00 0.83 SEGA O +ATOM 106 O2P DG A 6 74.650 82.390 12.680 1.00 0.83 SEGA O +ATOM 107 O5' DG A 6 72.430 81.290 12.290 1.00 0.83 SEGA O +ATOM 108 C5' DG A 6 71.210 81.100 11.580 1.00 0.83 SEGA C +ATOM 109 C4' DG A 6 70.180 80.240 12.320 1.00 0.83 SEGA C +ATOM 110 O4' DG A 6 70.540 78.860 12.280 1.00 0.83 SEGA O +ATOM 111 C1' DG A 6 70.630 78.360 13.600 1.00 0.83 SEGA C +ATOM 112 N9 DG A 6 71.800 77.460 13.700 1.00 0.83 SEGA N +ATOM 113 C8 DG A 6 73.130 77.830 13.690 1.00 0.83 SEGA C +ATOM 114 N7 DG A 6 73.970 76.850 13.900 1.00 0.83 SEGA N +ATOM 115 C5 DG A 6 73.130 75.730 14.000 1.00 0.83 SEGA C +ATOM 116 C6 DG A 6 73.440 74.340 14.200 1.00 0.83 SEGA C +ATOM 117 O6 DG A 6 74.540 73.810 14.330 1.00 0.83 SEGA O +ATOM 118 N1 DG A 6 72.330 73.530 14.260 1.00 0.83 SEGA N +ATOM 119 C2 DG A 6 71.060 73.980 14.140 1.00 0.83 SEGA C +ATOM 120 N2 DG A 6 70.120 73.080 14.220 1.00 0.83 SEGA N +ATOM 121 N3 DG A 6 70.710 75.250 13.930 1.00 0.83 SEGA N +ATOM 122 C4 DG A 6 71.800 76.090 13.870 1.00 0.83 SEGA C +ATOM 123 C3' DG A 6 69.990 80.670 13.780 1.00 0.83 SEGA C +ATOM 124 C2' DG A 6 70.790 79.600 14.500 1.00 0.83 SEGA C +ATOM 125 O3' DG A 6 68.600 80.720 14.050 1.00 0.83 SEGA O +ATOM 126 P DC A 7 67.970 80.780 15.510 1.00 0.30 SEGA P +ATOM 127 O1P DC A 7 66.660 81.460 15.440 1.00 0.30 SEGA O +ATOM 128 O2P DC A 7 68.940 81.260 16.510 1.00 0.30 SEGA O +ATOM 129 O5' DC A 7 67.700 79.250 15.850 1.00 0.30 SEGA O +ATOM 130 C5' DC A 7 66.890 78.440 15.010 1.00 0.30 SEGA C +ATOM 131 C4' DC A 7 66.430 77.150 15.690 1.00 0.30 SEGA C +ATOM 132 O4' DC A 7 67.460 76.170 15.720 1.00 0.30 SEGA O +ATOM 133 C1' DC A 7 67.830 75.860 17.050 1.00 0.30 SEGA C +ATOM 134 N1 DC A 7 69.320 75.870 17.160 1.00 0.30 SEGA N +ATOM 135 C6 DC A 7 70.030 77.040 17.060 1.00 0.30 SEGA C +ATOM 136 C5 DC A 7 71.370 77.040 17.200 1.00 0.30 SEGA C +ATOM 137 C4 DC A 7 72.010 75.800 17.420 1.00 0.30 SEGA C +ATOM 138 N4 DC A 7 73.310 75.750 17.510 1.00 0.30 SEGA N +ATOM 139 N3 DC A 7 71.370 74.650 17.480 1.00 0.30 SEGA N +ATOM 140 C2 DC A 7 70.010 74.660 17.370 1.00 0.30 SEGA C +ATOM 141 O2 DC A 7 69.430 73.590 17.470 1.00 0.30 SEGA O +ATOM 142 C3' DC A 7 65.940 77.400 17.130 1.00 0.30 SEGA C +ATOM 143 C2' DC A 7 67.140 76.910 17.940 1.00 0.30 SEGA C +ATOM 144 O3' DC A 7 64.700 76.750 17.350 1.00 0.30 SEGA O +ATOM 145 P DT A 8 64.070 76.540 18.820 1.00 0.84 SEGA P +ATOM 146 O1P DT A 8 62.610 76.340 18.650 1.00 0.84 SEGA O +ATOM 147 O2P DT A 8 64.560 77.590 19.750 1.00 0.84 SEGA O +ATOM 148 O5' DT A 8 64.740 75.140 19.200 1.00 0.84 SEGA O +ATOM 149 C5' DT A 8 64.590 74.010 18.340 1.00 0.84 SEGA C +ATOM 150 C4' DT A 8 65.200 72.730 18.920 1.00 0.84 SEGA C +ATOM 151 O4' DT A 8 66.610 72.830 19.000 1.00 0.84 SEGA O +ATOM 152 C1' DT A 8 67.050 72.440 20.290 1.00 0.84 SEGA C +ATOM 153 N1 DT A 8 68.270 73.230 20.590 1.00 0.84 SEGA N +ATOM 154 C6 DT A 8 68.200 74.600 20.650 1.00 0.84 SEGA C +ATOM 155 C5 DT A 8 69.330 75.360 20.760 1.00 0.84 SEGA C +ATOM 156 C7 DT A 8 69.200 76.870 20.810 1.00 0.84 SEGA C +ATOM 157 C4 DT A 8 70.630 74.740 20.810 1.00 0.84 SEGA C +ATOM 158 O4 DT A 8 71.710 75.340 20.860 1.00 0.84 SEGA O +ATOM 159 N3 DT A 8 70.630 73.370 20.760 1.00 0.84 SEGA N +ATOM 160 C2 DT A 8 69.510 72.570 20.640 1.00 0.84 SEGA C +ATOM 161 O2 DT A 8 69.630 71.350 20.580 1.00 0.84 SEGA O +ATOM 162 C3' DT A 8 64.660 72.430 20.320 1.00 0.84 SEGA C +ATOM 163 C2' DT A 8 65.860 72.740 21.210 1.00 0.84 SEGA C +ATOM 164 O3' DT A 8 64.200 71.080 20.350 1.00 0.84 SEGA O +ATOM 165 P DA A 9 63.660 70.400 21.680 1.00 0.58 SEGA P +ATOM 166 O1P DA A 9 62.760 69.300 21.260 1.00 0.58 SEGA O +ATOM 167 O2P DA A 9 63.160 71.440 22.600 1.00 0.58 SEGA O +ATOM 168 O5' DA A 9 64.980 69.760 22.260 1.00 0.58 SEGA O +ATOM 169 C5' DA A 9 65.710 68.790 21.510 1.00 0.58 SEGA C +ATOM 170 C4' DA A 9 66.940 68.300 22.260 1.00 0.58 SEGA C +ATOM 171 O4' DA A 9 67.930 69.310 22.290 1.00 0.58 SEGA O +ATOM 172 C1' DA A 9 68.540 69.320 23.560 1.00 0.58 SEGA C +ATOM 173 N9 DA A 9 69.030 70.680 23.820 1.00 0.58 SEGA N +ATOM 174 C8 DA A 9 68.290 71.830 23.910 1.00 0.58 SEGA C +ATOM 175 N7 DA A 9 68.990 72.920 24.060 1.00 0.58 SEGA N +ATOM 176 C5 DA A 9 70.300 72.420 24.100 1.00 0.58 SEGA C +ATOM 177 C6 DA A 9 71.560 73.020 24.260 1.00 0.58 SEGA C +ATOM 178 N6 DA A 9 71.720 74.320 24.390 1.00 0.58 SEGA N +ATOM 179 N1 DA A 9 72.680 72.300 24.280 1.00 0.58 SEGA N +ATOM 180 C2 DA A 9 72.570 70.990 24.150 1.00 0.58 SEGA C +ATOM 181 N3 DA A 9 71.460 70.260 23.970 1.00 0.58 SEGA N +ATOM 182 C4 DA A 9 70.350 71.060 23.960 1.00 0.58 SEGA C +ATOM 183 C3' DA A 9 66.630 67.900 23.710 1.00 0.58 SEGA C +ATOM 184 C2' DA A 9 67.390 68.960 24.490 1.00 0.58 SEGA C +ATOM 185 O3' DA A 9 67.060 66.570 23.910 1.00 0.58 SEGA O +ATOM 186 P DA A 10 67.080 65.870 25.340 1.00 0.11 SEGA P +ATOM 187 O1P DA A 10 66.790 64.450 25.050 1.00 0.11 SEGA O +ATOM 188 O2P DA A 10 66.200 66.640 26.250 1.00 0.11 SEGA O +ATOM 189 O5' DA A 10 68.600 66.060 25.790 1.00 0.11 SEGA O +ATOM 190 C5' DA A 10 69.660 65.470 25.050 1.00 0.11 SEGA C +ATOM 191 C4' DA A 10 71.010 65.430 25.780 1.00 0.11 SEGA C +ATOM 192 O4' DA A 10 71.660 66.700 25.810 1.00 0.11 SEGA O +ATOM 193 C1' DA A 10 71.740 67.180 27.150 1.00 0.11 SEGA C +ATOM 194 N9 DA A 10 71.250 68.580 27.200 1.00 0.11 SEGA N +ATOM 195 C8 DA A 10 69.940 68.980 27.120 1.00 0.11 SEGA C +ATOM 196 N7 DA A 10 69.740 70.260 27.250 1.00 0.11 SEGA N +ATOM 197 C5 DA A 10 71.050 70.750 27.410 1.00 0.11 SEGA C +ATOM 198 C6 DA A 10 71.610 72.040 27.570 1.00 0.11 SEGA C +ATOM 199 N6 DA A 10 70.930 73.160 27.650 1.00 0.11 SEGA N +ATOM 200 N1 DA A 10 72.930 72.210 27.620 1.00 0.11 SEGA N +ATOM 201 C2 DA A 10 73.700 71.150 27.530 1.00 0.11 SEGA C +ATOM 202 N3 DA A 10 73.350 69.860 27.420 1.00 0.11 SEGA N +ATOM 203 C4 DA A 10 71.980 69.740 27.350 1.00 0.11 SEGA C +ATOM 204 C3' DA A 10 70.900 64.930 27.220 1.00 0.11 SEGA C +ATOM 205 C2' DA A 10 70.850 66.250 27.980 1.00 0.11 SEGA C +ATOM 206 O3' DA A 10 72.000 64.090 27.520 1.00 0.11 SEGA O +ATOM 207 P DC A 11 72.370 63.620 29.000 1.00 0.55 SEGA P +ATOM 208 O1P DC A 11 73.090 62.330 28.910 1.00 0.55 SEGA O +ATOM 209 O2P DC A 11 71.240 63.810 29.930 1.00 0.55 SEGA O +ATOM 210 O5' DC A 11 73.440 64.740 29.320 1.00 0.55 SEGA O +ATOM 211 C5' DC A 11 74.620 64.840 28.550 1.00 0.55 SEGA C +ATOM 212 C4' DC A 11 75.690 65.620 29.310 1.00 0.55 SEGA C +ATOM 213 O4' DC A 11 75.340 66.990 29.340 1.00 0.55 SEGA O +ATOM 214 C1' DC A 11 75.190 67.410 30.690 1.00 0.55 SEGA C +ATOM 215 N1 DC A 11 73.990 68.300 30.780 1.00 0.55 SEGA N +ATOM 216 C6 DC A 11 72.710 67.800 30.690 1.00 0.55 SEGA C +ATOM 217 C5 DC A 11 71.650 68.630 30.700 1.00 0.55 SEGA C +ATOM 218 C4 DC A 11 71.900 70.020 30.820 1.00 0.55 SEGA C +ATOM 219 N4 DC A 11 70.900 70.850 30.810 1.00 0.55 SEGA N +ATOM 220 N3 DC A 11 73.110 70.530 30.880 1.00 0.55 SEGA N +ATOM 221 C2 DC A 11 74.170 69.690 30.850 1.00 0.55 SEGA C +ATOM 222 O2 DC A 11 75.300 70.190 30.830 1.00 0.55 SEGA O +ATOM 223 C3' DC A 11 75.910 65.110 30.730 1.00 0.55 SEGA C +ATOM 224 C2' DC A 11 75.090 66.120 31.530 1.00 0.55 SEGA C +ATOM 225 O3' DC A 11 77.320 65.090 30.940 1.00 0.55 SEGA O +ATOM 226 P DC A 12 77.980 64.980 32.380 1.00 0.33 SEGA P +ATOM 227 O1P DC A 12 79.340 64.400 32.230 1.00 0.33 SEGA O +ATOM 228 O2P DC A 12 77.040 64.330 33.310 1.00 0.33 SEGA O +ATOM 229 O5' DC A 12 78.120 66.520 32.730 1.00 0.33 SEGA O +ATOM 230 C5' DC A 12 78.930 67.360 31.920 1.00 0.33 SEGA C +ATOM 231 C4' DC A 12 79.370 68.640 32.640 1.00 0.33 SEGA C +ATOM 232 O4' DC A 12 78.300 69.580 32.650 1.00 0.33 SEGA O +ATOM 233 C1' DC A 12 77.910 69.850 33.990 1.00 0.33 SEGA C +ATOM 234 N1 DC A 12 76.420 69.900 34.060 1.00 0.33 SEGA N +ATOM 235 C6 DC A 12 75.660 68.760 33.970 1.00 0.33 SEGA C +ATOM 236 C5 DC A 12 74.310 68.820 34.070 1.00 0.33 SEGA C +ATOM 237 C4 DC A 12 73.730 70.100 34.260 1.00 0.33 SEGA C +ATOM 238 N4 DC A 12 72.440 70.220 34.360 1.00 0.33 SEGA N +ATOM 239 N3 DC A 12 74.430 71.210 34.320 1.00 0.33 SEGA N +ATOM 240 C2 DC A 12 75.780 71.140 34.230 1.00 0.33 SEGA C +ATOM 241 O2 DC A 12 76.420 72.190 34.310 1.00 0.33 SEGA O +ATOM 242 C3' DC A 12 79.800 68.350 34.080 1.00 0.33 SEGA C +ATOM 243 C2' DC A 12 78.540 68.730 34.840 1.00 0.33 SEGA C +ATOM 244 O3' DC A 12 80.960 69.100 34.390 1.00 0.33 SEGA O +ATOM 245 P DC A 13 81.530 69.260 35.870 1.00 0.89 SEGA P +ATOM 246 O1P DC A 13 83.010 69.370 35.780 1.00 0.89 SEGA O +ATOM 247 O2P DC A 13 80.920 68.240 36.750 1.00 0.89 SEGA O +ATOM 248 O5' DC A 13 80.910 70.680 36.220 1.00 0.89 SEGA O +ATOM 249 C5' DC A 13 81.210 71.820 35.410 1.00 0.89 SEGA C +ATOM 250 C4' DC A 13 80.750 73.140 36.020 1.00 0.89 SEGA C +ATOM 251 O4' DC A 13 79.320 73.240 35.990 1.00 0.89 SEGA O +ATOM 252 C1' DC A 13 78.820 73.360 37.320 1.00 0.89 SEGA C +ATOM 253 N1 DC A 13 77.600 72.510 37.440 1.00 0.89 SEGA N +ATOM 254 C6 DC A 13 77.680 71.150 37.310 1.00 0.89 SEGA C +ATOM 255 C5 DC A 13 76.570 70.380 37.380 1.00 0.89 SEGA C +ATOM 256 C4 DC A 13 75.340 71.040 37.620 1.00 0.89 SEGA C +ATOM 257 N4 DC A 13 74.240 70.350 37.700 1.00 0.89 SEGA N +ATOM 258 N3 DC A 13 75.230 72.350 37.750 1.00 0.89 SEGA N +ATOM 259 C2 DC A 13 76.350 73.110 37.640 1.00 0.89 SEGA C +ATOM 260 O2 DC A 13 76.220 74.320 37.750 1.00 0.89 SEGA O +ATOM 261 C3' DC A 13 81.230 73.290 37.470 1.00 0.89 SEGA C +ATOM 262 C2' DC A 13 79.960 72.900 38.230 1.00 0.89 SEGA C +ATOM 263 O3' DC A 13 81.690 74.610 37.670 1.00 0.89 SEGA O +ATOM 264 P DT A 14 82.010 75.200 39.120 1.00 0.34 SEGA P +ATOM 265 O1P DT A 14 82.970 76.310 38.990 1.00 0.34 SEGA O +ATOM 266 O2P DT A 14 82.310 74.100 40.060 1.00 0.34 SEGA O +ATOM 267 O5' DT A 14 80.590 75.820 39.460 1.00 0.34 SEGA O +ATOM 268 C5' DT A 14 80.050 76.830 38.610 1.00 0.34 SEGA C +ATOM 269 C4' DT A 14 78.880 77.560 39.270 1.00 0.34 SEGA C +ATOM 270 O4' DT A 14 77.730 76.740 39.320 1.00 0.34 SEGA O +ATOM 271 C1' DT A 14 77.300 76.600 40.660 1.00 0.34 SEGA C +ATOM 272 N1 DT A 14 76.880 75.190 40.880 1.00 0.34 SEGA N +ATOM 273 C6 DT A 14 77.800 74.160 40.920 1.00 0.34 SEGA C +ATOM 274 C5 DT A 14 77.400 72.870 41.050 1.00 0.34 SEGA C +ATOM 275 C7 DT A 14 78.450 71.770 41.130 1.00 0.34 SEGA C +ATOM 276 C4 DT A 14 75.990 72.520 41.110 1.00 0.34 SEGA C +ATOM 277 O4 DT A 14 75.530 71.380 41.150 1.00 0.34 SEGA O +ATOM 278 N3 DT A 14 75.140 73.610 41.080 1.00 0.34 SEGA N +ATOM 279 C2 DT A 14 75.510 74.930 40.980 1.00 0.34 SEGA C +ATOM 280 O2 DT A 14 74.650 75.810 41.020 1.00 0.34 SEGA O +ATOM 281 C3' DT A 14 79.250 78.030 40.680 1.00 0.34 SEGA C +ATOM 282 C2' DT A 14 78.480 77.030 41.540 1.00 0.34 SEGA C +ATOM 283 O3' DT A 14 78.900 79.390 40.850 1.00 0.34 SEGA O +ATOM 284 P DG A 15 78.990 80.100 42.280 1.00 0.88 SEGA P +ATOM 285 O1P DG A 15 79.320 81.520 42.050 1.00 0.88 SEGA O +ATOM 286 O2P DG A 15 79.840 79.290 43.160 1.00 0.88 SEGA O +ATOM 287 O5' DG A 15 77.480 79.960 42.760 1.00 0.88 SEGA O +ATOM 288 C5' DG A 15 76.410 80.480 41.980 1.00 0.88 SEGA C +ATOM 289 C4' DG A 15 75.070 80.370 42.690 1.00 0.88 SEGA C +ATOM 290 O4' DG A 15 74.560 79.030 42.700 1.00 0.88 SEGA O +ATOM 291 C1' DG A 15 74.350 78.590 44.030 1.00 0.88 SEGA C +ATOM 292 N9 DG A 15 74.760 77.180 44.180 1.00 0.88 SEGA N +ATOM 293 C8 DG A 15 76.030 76.660 44.230 1.00 0.88 SEGA C +ATOM 294 N7 DG A 15 76.090 75.360 44.290 1.00 0.88 SEGA N +ATOM 295 C5 DG A 15 74.740 74.980 44.330 1.00 0.88 SEGA C +ATOM 296 C6 DG A 15 74.120 73.680 44.410 1.00 0.88 SEGA C +ATOM 297 O6 DG A 15 74.630 72.560 44.410 1.00 0.88 SEGA O +ATOM 298 N1 DG A 15 72.740 73.740 44.490 1.00 0.88 SEGA N +ATOM 299 C2 DG A 15 72.030 74.890 44.460 1.00 0.88 SEGA C +ATOM 300 N2 DG A 15 70.740 74.780 44.580 1.00 0.88 SEGA N +ATOM 301 N3 DG A 15 72.550 76.110 44.340 1.00 0.88 SEGA N +ATOM 302 C4 DG A 15 73.920 76.090 44.290 1.00 0.88 SEGA C +ATOM 303 C3' DG A 15 75.130 80.860 44.140 1.00 0.88 SEGA C +ATOM 304 C2' DG A 15 75.200 79.530 44.890 1.00 0.88 SEGA C +ATOM 305 O3' DG A 15 73.970 81.640 44.380 1.00 0.88 SEGA O +ATOM 306 P DA A 16 73.530 82.110 45.830 1.00 0.39 SEGA P +ATOM 307 O1P DA A 16 72.880 83.420 45.680 1.00 0.39 SEGA O +ATOM 308 O2P DA A 16 74.660 81.980 46.780 1.00 0.39 SEGA O +ATOM 309 O5' DA A 16 72.440 81.010 46.160 1.00 0.39 SEGA O +ATOM 310 C5' DA A 16 71.290 80.870 45.340 1.00 0.39 SEGA C +ATOM 311 C4' DA A 16 70.150 80.110 46.000 1.00 0.39 SEGA C +ATOM 312 O4' DA A 16 70.380 78.710 46.050 1.00 0.39 SEGA O +ATOM 313 C1' DA A 16 70.560 78.290 47.400 1.00 0.39 SEGA C +ATOM 314 N9 DA A 16 71.770 77.440 47.520 1.00 0.39 SEGA N +ATOM 315 C8 DA A 16 73.090 77.810 47.450 1.00 0.39 SEGA C +ATOM 316 N7 DA A 16 73.940 76.830 47.600 1.00 0.39 SEGA N +ATOM 317 C5 DA A 16 73.100 75.720 47.740 1.00 0.39 SEGA C +ATOM 318 C6 DA A 16 73.310 74.330 47.900 1.00 0.39 SEGA C +ATOM 319 N6 DA A 16 74.490 73.750 47.960 1.00 0.39 SEGA N +ATOM 320 N1 DA A 16 72.280 73.480 47.970 1.00 0.39 SEGA N +ATOM 321 C2 DA A 16 71.050 73.980 47.930 1.00 0.39 SEGA C +ATOM 322 N3 DA A 16 70.700 75.260 47.820 1.00 0.39 SEGA N +ATOM 323 C4 DA A 16 71.780 76.080 47.700 1.00 0.39 SEGA C +ATOM 324 C3' DA A 16 69.890 80.600 47.430 1.00 0.39 SEGA C +ATOM 325 C2' DA A 16 70.660 79.570 48.230 1.00 0.39 SEGA C +ATOM 326 O3' DA A 16 68.490 80.610 47.640 1.00 0.39 SEGA O +ATOM 327 P DT A 17 67.820 80.880 49.060 1.00 0.86 SEGA P +ATOM 328 O1P DT A 17 66.540 81.580 48.830 1.00 0.86 SEGA O +ATOM 329 O2P DT A 17 68.810 81.500 49.970 1.00 0.86 SEGA O +ATOM 330 O5' DT A 17 67.550 79.390 49.560 1.00 0.86 SEGA O +ATOM 331 C5' DT A 17 66.670 78.540 48.820 1.00 0.86 SEGA C +ATOM 332 C4' DT A 17 66.360 77.230 49.540 1.00 0.86 SEGA C +ATOM 333 O4' DT A 17 67.480 76.340 49.510 1.00 0.86 SEGA O +ATOM 334 C1' DT A 17 67.860 76.010 50.840 1.00 0.86 SEGA C +ATOM 335 N1 DT A 17 69.350 75.930 50.940 1.00 0.86 SEGA N +ATOM 336 C6 DT A 17 70.120 77.080 50.910 1.00 0.86 SEGA C +ATOM 337 C5 DT A 17 71.470 77.040 51.070 1.00 0.86 SEGA C +ATOM 338 C7 DT A 17 72.260 78.330 51.060 1.00 0.86 SEGA C +ATOM 339 C4 DT A 17 72.150 75.760 51.270 1.00 0.86 SEGA C +ATOM 340 O4 DT A 17 73.360 75.620 51.460 1.00 0.86 SEGA O +ATOM 341 N3 DT A 17 71.330 74.660 51.230 1.00 0.86 SEGA N +ATOM 342 C2 DT A 17 69.960 74.670 51.070 1.00 0.86 SEGA C +ATOM 343 O2 DT A 17 69.350 73.610 51.040 1.00 0.86 SEGA O +ATOM 344 C3' DT A 17 65.940 77.450 51.000 1.00 0.86 SEGA C +ATOM 345 C2' DT A 17 67.230 77.090 51.730 1.00 0.86 SEGA C +ATOM 346 O3' DT A 17 64.800 76.650 51.290 1.00 0.86 SEGA O +ATOM 347 P DC A 18 64.280 76.350 52.780 1.00 0.52 SEGA P +ATOM 348 O1P DC A 18 62.840 76.040 52.720 1.00 0.52 SEGA O +ATOM 349 O2P DC A 18 64.770 77.370 53.730 1.00 0.52 SEGA O +ATOM 350 O5' DC A 18 65.050 75.000 53.070 1.00 0.52 SEGA O +ATOM 351 C5' DC A 18 64.800 73.870 52.250 1.00 0.52 SEGA C +ATOM 352 C4' DC A 18 65.280 72.560 52.880 1.00 0.52 SEGA C +ATOM 353 O4' DC A 18 66.700 72.490 52.870 1.00 0.52 SEGA O +ATOM 354 C1' DC A 18 67.190 72.410 54.190 1.00 0.52 SEGA C +ATOM 355 N1 DC A 18 68.370 73.300 54.340 1.00 0.52 SEGA N +ATOM 356 C6 DC A 18 68.240 74.670 54.280 1.00 0.52 SEGA C +ATOM 357 C5 DC A 18 69.330 75.470 54.410 1.00 0.52 SEGA C +ATOM 358 C4 DC A 18 70.580 74.840 54.580 1.00 0.52 SEGA C +ATOM 359 N4 DC A 18 71.660 75.560 54.680 1.00 0.52 SEGA N +ATOM 360 N3 DC A 18 70.740 73.530 54.630 1.00 0.52 SEGA N +ATOM 361 C2 DC A 18 69.650 72.740 54.510 1.00 0.52 SEGA C +ATOM 362 O2 DC A 18 69.820 71.530 54.580 1.00 0.52 SEGA O +ATOM 363 C3' DC A 18 64.770 72.390 54.320 1.00 0.52 SEGA C +ATOM 364 C2' DC A 18 66.020 72.800 55.100 1.00 0.52 SEGA C +ATOM 365 O3' DC A 18 64.310 71.060 54.500 1.00 0.52 SEGA O +ATOM 366 P DG A 19 63.980 70.480 55.950 1.00 0.18 SEGA P +ATOM 367 O1P DG A 19 62.980 69.390 55.840 1.00 0.18 SEGA O +ATOM 368 O2P DG A 19 63.740 71.590 56.900 1.00 0.18 SEGA O +ATOM 369 O5' DG A 19 65.390 69.830 56.290 1.00 0.18 SEGA O +ATOM 370 C5' DG A 19 65.940 68.820 55.460 1.00 0.18 SEGA C +ATOM 371 C4' DG A 19 67.000 67.980 56.180 1.00 0.18 SEGA C +ATOM 372 O4' DG A 19 68.240 68.660 56.300 1.00 0.18 SEGA O +ATOM 373 C1' DG A 19 68.510 68.950 57.660 1.00 0.18 SEGA C +ATOM 374 N9 DG A 19 68.990 70.360 57.760 1.00 0.18 SEGA N +ATOM 375 C8 DG A 19 68.240 71.520 57.750 1.00 0.18 SEGA C +ATOM 376 N7 DG A 19 68.940 72.620 57.830 1.00 0.18 SEGA N +ATOM 377 C5 DG A 19 70.260 72.160 57.900 1.00 0.18 SEGA C +ATOM 378 C6 DG A 19 71.510 72.860 58.010 1.00 0.18 SEGA C +ATOM 379 O6 DG A 19 71.710 74.080 58.050 1.00 0.18 SEGA O +ATOM 380 N1 DG A 19 72.610 72.030 58.100 1.00 0.18 SEGA N +ATOM 381 C2 DG A 19 72.530 70.680 58.080 1.00 0.18 SEGA C +ATOM 382 N2 DG A 19 73.650 70.030 58.200 1.00 0.18 SEGA N +ATOM 383 N3 DG A 19 71.410 69.980 57.970 1.00 0.18 SEGA N +ATOM 384 C4 DG A 19 70.300 70.780 57.870 1.00 0.18 SEGA C +ATOM 385 C3' DG A 19 66.540 67.570 57.580 1.00 0.18 SEGA C +ATOM 386 C2' DG A 19 67.220 68.660 58.420 1.00 0.18 SEGA C +ATOM 387 O3' DG A 19 66.910 66.210 57.800 1.00 0.18 SEGA O +ATOM 388 P DC A 20 67.070 65.570 59.240 1.00 0.25 SEGA P +ATOM 389 O1P DC A 20 66.960 64.090 59.130 1.00 0.25 SEGA O +ATOM 390 O2P DC A 20 66.200 66.270 60.200 1.00 0.25 SEGA O +ATOM 391 O5' DC A 20 68.580 65.930 59.560 1.00 0.25 SEGA O +ATOM 392 C5' DC A 20 69.640 65.450 58.730 1.00 0.25 SEGA C +ATOM 393 C4' DC A 20 70.990 65.510 59.440 1.00 0.25 SEGA C +ATOM 394 O4' DC A 20 71.450 66.850 59.520 1.00 0.25 SEGA O +ATOM 395 C1' DC A 20 71.650 67.220 60.870 1.00 0.25 SEGA C +ATOM 396 N1 DC A 20 71.180 68.620 61.060 1.00 0.25 SEGA N +ATOM 397 C6 DC A 20 69.860 68.950 60.920 1.00 0.25 SEGA C +ATOM 398 C5 DC A 20 69.450 70.240 61.030 1.00 0.25 SEGA C +ATOM 399 C4 DC A 20 70.450 71.210 61.270 1.00 0.25 SEGA C +ATOM 400 N4 DC A 20 70.130 72.470 61.310 1.00 0.25 SEGA N +ATOM 401 N3 DC A 20 71.720 70.930 61.420 1.00 0.25 SEGA N +ATOM 402 C2 DC A 20 72.120 69.640 61.310 1.00 0.25 SEGA C +ATOM 403 O2 DC A 20 73.310 69.390 61.490 1.00 0.25 SEGA O +ATOM 404 C3' DC A 20 70.900 64.920 60.850 1.00 0.25 SEGA C +ATOM 405 C2' DC A 20 70.850 66.190 61.690 1.00 0.25 SEGA C +ATOM 406 O3' DC A 20 72.000 64.060 61.100 1.00 0.25 SEGA O +ATOM 407 P DT A 21 72.350 63.500 62.550 1.00 0.12 SEGA P +ATOM 408 O1P DT A 21 73.050 62.200 62.390 1.00 0.12 SEGA O +ATOM 409 O2P DT A 21 71.170 63.580 63.430 1.00 0.12 SEGA O +ATOM 410 O5' DT A 21 73.400 64.590 63.020 1.00 0.12 SEGA O +ATOM 411 C5' DT A 21 74.600 64.800 62.280 1.00 0.12 SEGA C +ATOM 412 C4' DT A 21 75.630 65.640 63.030 1.00 0.12 SEGA C +ATOM 413 O4' DT A 21 75.240 67.010 63.020 1.00 0.12 SEGA O +ATOM 414 C1' DT A 21 75.090 67.470 64.350 1.00 0.12 SEGA C +ATOM 415 N1 DT A 21 73.940 68.420 64.440 1.00 0.12 SEGA N +ATOM 416 C6 DT A 21 72.640 67.970 64.370 1.00 0.12 SEGA C +ATOM 417 C5 DT A 21 71.590 68.810 64.530 1.00 0.12 SEGA C +ATOM 418 C7 DT A 21 70.180 68.270 64.470 1.00 0.12 SEGA C +ATOM 419 C4 DT A 21 71.810 70.230 64.750 1.00 0.12 SEGA C +ATOM 420 O4 DT A 21 70.920 71.060 64.930 1.00 0.12 SEGA O +ATOM 421 N3 DT A 21 73.130 70.620 64.760 1.00 0.12 SEGA N +ATOM 422 C2 DT A 21 74.220 69.780 64.620 1.00 0.12 SEGA C +ATOM 423 O2 DT A 21 75.350 70.240 64.690 1.00 0.12 SEGA O +ATOM 424 C3' DT A 21 75.790 65.180 64.490 1.00 0.12 SEGA C +ATOM 425 C2' DT A 21 74.890 66.210 65.180 1.00 0.12 SEGA C +ATOM 426 O3' DT A 21 77.160 65.170 64.880 1.00 0.12 SEGA O +ATOM 427 P DG A 22 77.650 65.330 66.380 1.00 0.86 SEGA P +ATOM 428 O1P DG A 22 79.030 64.800 66.510 1.00 0.86 SEGA O +ATOM 429 O2P DG A 22 76.610 64.880 67.340 1.00 0.86 SEGA O +ATOM 430 O5' DG A 22 77.730 66.910 66.460 1.00 0.86 SEGA O +ATOM 431 C5' DG A 22 78.630 67.640 65.640 1.00 0.86 SEGA C +ATOM 432 C4' DG A 22 79.300 68.790 66.410 1.00 0.86 SEGA C +ATOM 433 O4' DG A 22 78.400 69.880 66.560 1.00 0.86 SEGA O +ATOM 434 C1' DG A 22 77.900 69.910 67.890 1.00 0.86 SEGA C +ATOM 435 N9 DG A 22 76.410 69.890 67.910 1.00 0.86 SEGA N +ATOM 436 C8 DG A 22 75.550 68.820 67.910 1.00 0.86 SEGA C +ATOM 437 N7 DG A 22 74.280 69.110 68.060 1.00 0.86 SEGA N +ATOM 438 C5 DG A 22 74.320 70.530 68.080 1.00 0.86 SEGA C +ATOM 439 C6 DG A 22 73.270 71.510 68.120 1.00 0.86 SEGA C +ATOM 440 O6 DG A 22 72.050 71.330 68.100 1.00 0.86 SEGA O +ATOM 441 N1 DG A 22 73.720 72.810 68.180 1.00 0.86 SEGA N +ATOM 442 C2 DG A 22 75.030 73.150 68.160 1.00 0.86 SEGA C +ATOM 443 N2 DG A 22 75.330 74.420 68.240 1.00 0.86 SEGA N +ATOM 444 N3 DG A 22 76.040 72.290 68.070 1.00 0.86 SEGA N +ATOM 445 C4 DG A 22 75.610 70.990 68.020 1.00 0.86 SEGA C +ATOM 446 C3' DG A 22 79.770 68.380 67.810 1.00 0.86 SEGA C +ATOM 447 C2' DG A 22 78.530 68.740 68.630 1.00 0.86 SEGA C +ATOM 448 O3' DG A 22 80.990 69.050 68.110 1.00 0.86 SEGA O +ATOM 449 P DA A 23 81.420 69.500 69.570 1.00 0.38 SEGA P +ATOM 450 O1P DA A 23 82.860 69.770 69.610 1.00 0.38 SEGA O +ATOM 451 O2P DA A 23 80.890 68.570 70.590 1.00 0.38 SEGA O +ATOM 452 O5' DA A 23 80.670 70.870 69.790 1.00 0.38 SEGA O +ATOM 453 C5' DA A 23 80.900 71.960 68.910 1.00 0.38 SEGA C +ATOM 454 C4' DA A 23 80.500 73.290 69.560 1.00 0.38 SEGA C +ATOM 455 O4' DA A 23 79.090 73.410 69.640 1.00 0.38 SEGA O +ATOM 456 C1' DA A 23 78.690 73.480 71.000 1.00 0.38 SEGA C +ATOM 457 N9 DA A 23 77.540 72.580 71.190 1.00 0.38 SEGA N +ATOM 458 C8 DA A 23 77.510 71.200 71.160 1.00 0.38 SEGA C +ATOM 459 N7 DA A 23 76.340 70.670 71.320 1.00 0.38 SEGA N +ATOM 460 C5 DA A 23 75.520 71.800 71.450 1.00 0.38 SEGA C +ATOM 461 C6 DA A 23 74.130 72.000 71.610 1.00 0.38 SEGA C +ATOM 462 N6 DA A 23 73.250 71.020 71.710 1.00 0.38 SEGA N +ATOM 463 N1 DA A 23 73.610 73.220 71.660 1.00 0.38 SEGA N +ATOM 464 C2 DA A 23 74.440 74.260 71.600 1.00 0.38 SEGA C +ATOM 465 N3 DA A 23 75.760 74.230 71.470 1.00 0.38 SEGA N +ATOM 466 C4 DA A 23 76.230 72.960 71.380 1.00 0.38 SEGA C +ATOM 467 C3' DA A 23 81.080 73.420 70.970 1.00 0.38 SEGA C +ATOM 468 C2' DA A 23 79.890 73.030 71.830 1.00 0.38 SEGA C +ATOM 469 O3' DA A 23 81.530 74.750 71.160 1.00 0.38 SEGA O +ATOM 470 P DT A 24 81.980 75.330 72.560 1.00 0.81 SEGA P +ATOM 471 O1P DT A 24 82.970 76.380 72.280 1.00 0.81 SEGA O +ATOM 472 O2P DT A 24 82.320 74.220 73.480 1.00 0.81 SEGA O +ATOM 473 O5' DT A 24 80.650 76.020 73.080 1.00 0.81 SEGA O +ATOM 474 C5' DT A 24 80.120 77.150 72.410 1.00 0.81 SEGA C +ATOM 475 C4' DT A 24 78.990 77.800 73.200 1.00 0.81 SEGA C +ATOM 476 O4' DT A 24 77.860 76.950 73.150 1.00 0.81 SEGA O +ATOM 477 C1' DT A 24 77.370 76.740 74.460 1.00 0.81 SEGA C +ATOM 478 N1 DT A 24 76.880 75.340 74.580 1.00 0.81 SEGA N +ATOM 479 C6 DT A 24 77.770 74.280 74.550 1.00 0.81 SEGA C +ATOM 480 C5 DT A 24 77.350 73.000 74.740 1.00 0.81 SEGA C +ATOM 481 C7 DT A 24 78.370 71.880 74.780 1.00 0.81 SEGA C +ATOM 482 C4 DT A 24 75.930 72.710 74.940 1.00 0.81 SEGA C +ATOM 483 O4 DT A 24 75.450 71.590 75.120 1.00 0.81 SEGA O +ATOM 484 N3 DT A 24 75.110 73.810 74.910 1.00 0.81 SEGA N +ATOM 485 C2 DT A 24 75.510 75.120 74.760 1.00 0.81 SEGA C +ATOM 486 O2 DT A 24 74.680 76.020 74.820 1.00 0.81 SEGA O +ATOM 487 C3' DT A 24 79.390 78.070 74.660 1.00 0.81 SEGA C +ATOM 488 C2' DT A 24 78.540 77.040 75.390 1.00 0.81 SEGA C +ATOM 489 O3' DT A 24 79.170 79.440 75.000 1.00 0.81 SEGA O +ATOM 490 P DT A 25 79.130 79.990 76.500 1.00 0.40 SEGA P +ATOM 491 O1P DT A 25 79.510 81.430 76.500 1.00 0.40 SEGA O +ATOM 492 O2P DT A 25 79.830 79.060 77.420 1.00 0.40 SEGA O +ATOM 493 O5' DT A 25 77.570 79.870 76.800 1.00 0.40 SEGA O +ATOM 494 C5' DT A 25 76.610 80.500 75.960 1.00 0.40 SEGA C +ATOM 495 C4' DT A 25 75.210 80.450 76.570 1.00 0.40 SEGA C +ATOM 496 O4' DT A 25 74.700 79.110 76.540 1.00 0.40 SEGA O +ATOM 497 C1' DT A 25 74.440 78.660 77.860 1.00 0.40 SEGA C +ATOM 498 N1 DT A 25 74.820 77.220 77.980 1.00 0.40 SEGA N +ATOM 499 C6 DT A 25 76.150 76.830 78.050 1.00 0.40 SEGA C +ATOM 500 C5 DT A 25 76.500 75.530 78.150 1.00 0.40 SEGA C +ATOM 501 C7 DT A 25 77.960 75.140 78.230 1.00 0.40 SEGA C +ATOM 502 C4 DT A 25 75.480 74.480 78.170 1.00 0.40 SEGA C +ATOM 503 O4 DT A 25 75.720 73.280 78.240 1.00 0.40 SEGA O +ATOM 504 N3 DT A 25 74.180 74.940 78.100 1.00 0.40 SEGA N +ATOM 505 C2 DT A 25 73.800 76.260 77.980 1.00 0.40 SEGA C +ATOM 506 O2 DT A 25 72.600 76.540 77.910 1.00 0.40 SEGA O +ATOM 507 C3' DT A 25 75.220 80.930 78.030 1.00 0.40 SEGA C +ATOM 508 C2' DT A 25 75.240 79.600 78.780 1.00 0.40 SEGA C +ATOM 509 O3' DT A 25 74.110 81.760 78.290 1.00 0.40 SEGA O +ATOM 510 P DC A 26 73.690 82.220 79.750 1.00 0.80 SEGA P +ATOM 511 O1P DC A 26 73.110 83.580 79.690 1.00 0.80 SEGA O +ATOM 512 O2P DC A 26 74.810 82.000 80.690 1.00 0.80 SEGA O +ATOM 513 O5' DC A 26 72.550 81.170 80.080 1.00 0.80 SEGA O +ATOM 514 C5' DC A 26 71.390 81.070 79.270 1.00 0.80 SEGA C +ATOM 515 C4' DC A 26 70.300 80.210 79.910 1.00 0.80 SEGA C +ATOM 516 O4' DC A 26 70.650 78.830 79.870 1.00 0.80 SEGA O +ATOM 517 C1' DC A 26 70.720 78.310 81.190 1.00 0.80 SEGA C +ATOM 518 N1 DC A 26 71.890 77.380 81.290 1.00 0.80 SEGA N +ATOM 519 C6 DC A 26 73.160 77.880 81.190 1.00 0.80 SEGA C +ATOM 520 C5 DC A 26 74.240 77.050 81.280 1.00 0.80 SEGA C +ATOM 521 C4 DC A 26 73.970 75.670 81.450 1.00 0.80 SEGA C +ATOM 522 N4 DC A 26 74.960 74.840 81.530 1.00 0.80 SEGA N +ATOM 523 N3 DC A 26 72.750 75.170 81.550 1.00 0.80 SEGA N +ATOM 524 C2 DC A 26 71.690 76.000 81.450 1.00 0.80 SEGA C +ATOM 525 O2 DC A 26 70.560 75.510 81.520 1.00 0.80 SEGA O +ATOM 526 C3' DC A 26 70.050 80.600 81.370 1.00 0.80 SEGA C +ATOM 527 C2' DC A 26 70.850 79.530 82.100 1.00 0.80 SEGA C +ATOM 528 O3' DC A 26 68.660 80.610 81.640 1.00 0.80 SEGA O +ATOM 529 P DC A 27 68.070 80.760 83.110 1.00 0.34 SEGA P +ATOM 530 O1P DC A 27 66.810 81.520 83.020 1.00 0.34 SEGA O +ATOM 531 O2P DC A 27 69.120 81.240 84.030 1.00 0.34 SEGA O +ATOM 532 O5' DC A 27 67.730 79.250 83.460 1.00 0.34 SEGA O +ATOM 533 C5' DC A 27 66.870 78.490 82.620 1.00 0.34 SEGA C +ATOM 534 C4' DC A 27 66.470 77.140 83.220 1.00 0.34 SEGA C +ATOM 535 O4' DC A 27 67.580 76.240 83.210 1.00 0.34 SEGA O +ATOM 536 C1' DC A 27 67.910 75.860 84.530 1.00 0.34 SEGA C +ATOM 537 N1 DC A 27 69.400 75.850 84.700 1.00 0.34 SEGA N +ATOM 538 C6 DC A 27 70.120 77.010 84.600 1.00 0.34 SEGA C +ATOM 539 C5 DC A 27 71.460 77.010 84.800 1.00 0.34 SEGA C +ATOM 540 C4 DC A 27 72.060 75.770 85.100 1.00 0.34 SEGA C +ATOM 541 N4 DC A 27 73.340 75.690 85.290 1.00 0.34 SEGA N +ATOM 542 N3 DC A 27 71.400 74.640 85.190 1.00 0.34 SEGA N +ATOM 543 C2 DC A 27 70.060 74.650 84.990 1.00 0.34 SEGA C +ATOM 544 O2 DC A 27 69.460 73.590 85.110 1.00 0.34 SEGA O +ATOM 545 C3' DC A 27 65.980 77.300 84.670 1.00 0.34 SEGA C +ATOM 546 C2' DC A 27 67.240 76.890 85.440 1.00 0.34 SEGA C +ATOM 547 O3' DC A 27 64.830 76.520 84.950 1.00 0.34 SEGA O +ATOM 548 P DT A 28 64.260 76.370 86.440 1.00 0.87 SEGA P +ATOM 549 O1P DT A 28 62.800 76.160 86.370 1.00 0.87 SEGA O +ATOM 550 O2P DT A 28 64.770 77.490 87.270 1.00 0.87 SEGA O +ATOM 551 O5' DT A 28 64.950 75.000 86.880 1.00 0.87 SEGA O +ATOM 552 C5' DT A 28 64.750 73.840 86.070 1.00 0.87 SEGA C +ATOM 553 C4' DT A 28 65.190 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94.840 1.00 0.13 SEGB C +ATOM 754 C4' DA B 38 80.510 72.460 94.140 1.00 0.13 SEGB C +ATOM 755 O4' DA B 38 79.100 72.560 94.000 1.00 0.13 SEGB O +ATOM 756 C1' DA B 38 78.730 72.350 92.650 1.00 0.13 SEGB C +ATOM 757 N9 DA B 38 77.590 73.250 92.380 1.00 0.13 SEGB N +ATOM 758 C8 DA B 38 77.590 74.630 92.360 1.00 0.13 SEGB C +ATOM 759 N7 DA B 38 76.410 75.170 92.240 1.00 0.13 SEGB N +ATOM 760 C5 DA B 38 75.560 74.050 92.170 1.00 0.13 SEGB C +ATOM 761 C6 DA B 38 74.170 73.860 92.050 1.00 0.13 SEGB C +ATOM 762 N6 DA B 38 73.280 74.840 91.970 1.00 0.13 SEGB N +ATOM 763 N1 DA B 38 73.630 72.640 92.020 1.00 0.13 SEGB N +ATOM 764 C2 DA B 38 74.450 71.600 92.070 1.00 0.13 SEGB C +ATOM 765 N3 DA B 38 75.780 71.610 92.190 1.00 0.13 SEGB N +ATOM 766 C4 DA B 38 76.270 72.880 92.240 1.00 0.13 SEGB C +ATOM 767 C3' DA B 38 81.130 72.260 92.750 1.00 0.13 SEGB C +ATOM 768 C2' DA B 38 79.980 72.680 91.830 1.00 0.13 SEGB C +ATOM 769 O3' DA B 38 81.550 70.910 92.690 1.00 0.13 SEGB O +ATOM 770 P DA B 39 82.180 70.260 91.390 1.00 0.43 SEGB P +ATOM 771 O1P DA B 39 83.000 69.130 91.870 1.00 0.43 SEGB O +ATOM 772 O2P DA B 39 82.830 71.340 90.610 1.00 0.43 SEGB O +ATOM 773 O5' DA B 39 80.850 69.710 90.690 1.00 0.43 SEGB O +ATOM 774 C5' DA B 39 80.080 68.750 91.390 1.00 0.43 SEGB C +ATOM 775 C4' DA B 39 78.890 68.170 90.620 1.00 0.43 SEGB C +ATOM 776 O4' DA B 39 77.830 69.110 90.520 1.00 0.43 SEGB O +ATOM 777 C1' DA B 39 77.390 69.190 89.180 1.00 0.43 SEGB C +ATOM 778 N9 DA B 39 76.950 70.580 88.920 1.00 0.43 SEGB N +ATOM 779 C8 DA B 39 77.710 71.720 88.820 1.00 0.43 SEGB C +ATOM 780 N7 DA B 39 77.030 72.830 88.690 1.00 0.43 SEGB N +ATOM 781 C5 DA B 39 75.700 72.360 88.690 1.00 0.43 SEGB C +ATOM 782 C6 DA B 39 74.430 72.980 88.610 1.00 0.43 SEGB C +ATOM 783 N6 DA B 39 74.240 74.280 88.470 1.00 0.43 SEGB N +ATOM 784 N1 DA B 39 73.310 72.270 88.670 1.00 0.43 SEGB N +ATOM 785 C2 DA B 39 73.410 70.950 88.800 1.00 0.43 SEGB C +ATOM 786 N3 DA B 39 74.520 70.220 88.890 1.00 0.43 SEGB N +ATOM 787 C4 DA B 39 75.640 71.000 88.830 1.00 0.43 SEGB C +ATOM 788 C3' DA B 39 79.280 67.700 89.220 1.00 0.43 SEGB C +ATOM 789 C2' DA B 39 78.610 68.770 88.360 1.00 0.43 SEGB C +ATOM 790 O3' DA B 39 78.800 66.370 89.070 1.00 0.43 SEGB O +ATOM 791 P DG B 40 78.870 65.580 87.700 1.00 0.33 SEGB P +ATOM 792 O1P DG B 40 79.010 64.140 88.030 1.00 0.33 SEGB O +ATOM 793 O2P DG B 40 79.890 66.180 86.820 1.00 0.33 SEGB O +ATOM 794 O5' DG B 40 77.410 65.860 87.130 1.00 0.33 SEGB O +ATOM 795 C5' DG B 40 76.280 65.450 87.880 1.00 0.33 SEGB C +ATOM 796 C4' DG B 40 74.960 65.520 87.120 1.00 0.33 SEGB C +ATOM 797 O4' DG B 40 74.490 66.850 87.070 1.00 0.33 SEGB O +ATOM 798 C1' DG B 40 74.300 67.230 85.720 1.00 0.33 SEGB C +ATOM 799 N9 DG B 40 74.730 68.630 85.580 1.00 0.33 SEGB N +ATOM 800 C8 DG B 40 76.010 69.130 85.600 1.00 0.33 SEGB C +ATOM 801 N7 DG B 40 76.100 70.430 85.490 1.00 0.33 SEGB N +ATOM 802 C5 DG B 40 74.750 70.820 85.400 1.00 0.33 SEGB C +ATOM 803 C6 DG B 40 74.150 72.120 85.280 1.00 0.33 SEGB C +ATOM 804 O6 DG B 40 74.690 73.220 85.220 1.00 0.33 SEGB O +ATOM 805 N1 DG B 40 72.770 72.080 85.270 1.00 0.33 SEGB N +ATOM 806 C2 DG B 40 72.030 70.950 85.350 1.00 0.33 SEGB C +ATOM 807 N2 DG B 40 70.740 71.070 85.310 1.00 0.33 SEGB N +ATOM 808 N3 DG B 40 72.540 69.720 85.440 1.00 0.33 SEGB N +ATOM 809 C4 DG B 40 73.910 69.730 85.470 1.00 0.33 SEGB C +ATOM 810 C3' DG B 40 75.090 64.970 85.700 1.00 0.33 SEGB C +ATOM 811 C2' DG B 40 75.150 66.270 84.900 1.00 0.33 SEGB C +ATOM 812 O3' DG B 40 74.000 64.100 85.450 1.00 0.33 SEGB O +ATOM 813 P DG B 41 73.620 63.610 83.990 1.00 0.59 SEGB P +ATOM 814 O1P DG B 41 72.970 62.300 84.130 1.00 0.59 SEGB O +ATOM 815 O2P DG B 41 74.830 63.700 83.140 1.00 0.59 SEGB O +ATOM 816 O5' DG B 41 72.550 64.700 83.580 1.00 0.59 SEGB O +ATOM 817 C5' DG B 41 71.360 64.830 84.350 1.00 0.59 SEGB C +ATOM 818 C4' DG B 41 70.280 65.640 83.630 1.00 0.59 SEGB C +ATOM 819 O4' DG B 41 70.600 67.030 83.610 1.00 0.59 SEGB O +ATOM 820 C1' DG B 41 70.750 67.470 82.270 1.00 0.59 SEGB C +ATOM 821 N9 DG B 41 71.940 68.340 82.160 1.00 0.59 SEGB N +ATOM 822 C8 DG B 41 73.270 67.990 82.110 1.00 0.59 SEGB C +ATOM 823 N7 DG B 41 74.100 69.000 82.000 1.00 0.59 SEGB N +ATOM 824 C5 DG B 41 73.240 70.110 81.970 1.00 0.59 SEGB C +ATOM 825 C6 DG B 41 73.510 71.520 81.890 1.00 0.59 SEGB C +ATOM 826 O6 DG B 41 74.600 72.090 81.830 1.00 0.59 SEGB O +ATOM 827 N1 DG B 41 72.380 72.300 81.890 1.00 0.59 SEGB N +ATOM 828 C2 DG B 41 71.120 71.810 81.970 1.00 0.59 SEGB C +ATOM 829 N2 DG B 41 70.150 72.670 81.980 1.00 0.59 SEGB N +ATOM 830 N3 DG B 41 70.820 70.520 82.050 1.00 0.59 SEGB N +ATOM 831 C4 DG B 41 71.920 69.710 82.060 1.00 0.59 SEGB C +ATOM 832 C3' DG B 41 70.090 65.140 82.190 1.00 0.59 SEGB C +ATOM 833 C2' DG B 41 70.870 66.210 81.420 1.00 0.59 SEGB C +ATOM 834 O3' DG B 41 68.700 65.020 81.920 1.00 0.59 SEGB O +ATOM 835 P DA B 42 68.120 64.910 80.450 1.00 0.34 SEGB P +ATOM 836 O1P DA B 42 66.800 64.250 80.530 1.00 0.34 SEGB O +ATOM 837 O2P DA B 42 69.150 64.320 79.550 1.00 0.34 SEGB O +ATOM 838 O5' DA B 42 67.900 66.450 80.110 1.00 0.34 SEGB O +ATOM 839 C5' DA B 42 67.060 67.230 80.970 1.00 0.34 SEGB C +ATOM 840 C4' DA B 42 66.610 68.570 80.370 1.00 0.34 SEGB C +ATOM 841 O4' DA B 42 67.690 69.500 80.340 1.00 0.34 SEGB O +ATOM 842 C1' DA B 42 67.960 69.880 79.000 1.00 0.34 SEGB C +ATOM 843 N9 DA B 42 69.420 69.900 78.820 1.00 0.34 SEGB N +ATOM 844 C8 DA B 42 70.280 68.830 78.790 1.00 0.34 SEGB C +ATOM 845 N7 DA B 42 71.540 69.140 78.640 1.00 0.34 SEGB N +ATOM 846 C5 DA B 42 71.500 70.540 78.590 1.00 0.34 SEGB C +ATOM 847 C6 DA B 42 72.480 71.550 78.470 1.00 0.34 SEGB C +ATOM 848 N6 DA B 42 73.760 71.310 78.340 1.00 0.34 SEGB N +ATOM 849 N1 DA B 42 72.150 72.840 78.470 1.00 0.34 SEGB N +ATOM 850 C2 DA B 42 70.870 73.150 78.570 1.00 0.34 SEGB C +ATOM 851 N3 DA B 42 69.830 72.330 78.690 1.00 0.34 SEGB N +ATOM 852 C4 DA B 42 70.220 71.020 78.700 1.00 0.34 SEGB C +ATOM 853 C3' DA B 42 66.070 68.400 78.950 1.00 0.34 SEGB C +ATOM 854 C2' DA B 42 67.280 68.820 78.130 1.00 0.34 SEGB C +ATOM 855 O3' DA B 42 64.910 69.200 78.800 1.00 0.34 SEGB O +ATOM 856 P DA B 43 64.220 69.480 77.400 1.00 0.88 SEGB P +ATOM 857 O1P DA B 43 62.810 69.830 77.650 1.00 0.88 SEGB O +ATOM 858 O2P DA B 43 64.520 68.330 76.510 1.00 0.88 SEGB O +ATOM 859 O5' DA B 43 65.000 70.780 76.920 1.00 0.88 SEGB O +ATOM 860 C5' DA B 43 64.940 71.960 77.720 1.00 0.88 SEGB C +ATOM 861 C4' DA B 43 65.340 73.240 77.000 1.00 0.88 SEGB C +ATOM 862 O4' DA B 43 66.750 73.380 76.930 1.00 0.88 SEGB O +ATOM 863 C1' DA B 43 67.150 73.410 75.570 1.00 0.88 SEGB C +ATOM 864 N9 DA B 43 68.330 72.530 75.420 1.00 0.88 SEGB N +ATOM 865 C8 DA B 43 68.380 71.150 75.410 1.00 0.88 SEGB C +ATOM 866 N7 DA B 43 69.580 70.650 75.270 1.00 0.88 SEGB N +ATOM 867 C5 DA B 43 70.380 71.800 75.200 1.00 0.88 SEGB C +ATOM 868 C6 DA B 43 71.770 72.040 75.070 1.00 0.88 SEGB C +ATOM 869 N6 DA B 43 72.680 71.090 74.960 1.00 0.88 SEGB N +ATOM 870 N1 DA B 43 72.260 73.270 75.050 1.00 0.88 SEGB N +ATOM 871 C2 DA B 43 71.410 74.290 75.150 1.00 0.88 SEGB C +ATOM 872 N3 DA B 43 70.090 74.220 75.270 1.00 0.88 SEGB N +ATOM 873 C4 DA B 43 69.640 72.940 75.300 1.00 0.88 SEGB C +ATOM 874 C3' DA B 43 64.730 73.300 75.600 1.00 0.88 SEGB C +ATOM 875 C2' DA B 43 65.950 72.930 74.760 1.00 0.88 SEGB C +ATOM 876 O3' DA B 43 64.140 74.580 75.380 1.00 0.88 SEGB O +ATOM 877 P DT B 44 63.770 75.130 73.930 1.00 0.47 SEGB P +ATOM 878 O1P DT B 44 62.690 76.140 74.080 1.00 0.47 SEGB O +ATOM 879 O2P DT B 44 63.590 73.980 73.020 1.00 0.47 SEGB O +ATOM 880 O5' DT B 44 65.130 75.870 73.550 1.00 0.47 SEGB O +ATOM 881 C5' DT B 44 65.650 76.890 74.400 1.00 0.47 SEGB C +ATOM 882 C4' DT B 44 66.860 77.600 73.780 1.00 0.47 SEGB C +ATOM 883 O4' DT B 44 67.960 76.710 73.700 1.00 0.47 SEGB O +ATOM 884 C1' DT B 44 68.420 76.640 72.370 1.00 0.47 SEGB C +ATOM 885 N1 DT B 44 68.940 75.260 72.110 1.00 0.47 SEGB N +ATOM 886 C6 DT B 44 68.080 74.180 72.050 1.00 0.47 SEGB C +ATOM 887 C5 DT B 44 68.540 72.910 71.850 1.00 0.47 SEGB C +ATOM 888 C7 DT B 44 67.550 71.760 71.770 1.00 0.47 SEGB C +ATOM 889 C4 DT B 44 69.970 72.660 71.700 1.00 0.47 SEGB C +ATOM 890 O4 DT B 44 70.500 71.560 71.510 1.00 0.47 SEGB O +ATOM 891 N3 DT B 44 70.760 73.780 71.790 1.00 0.47 SEGB N +ATOM 892 C2 DT B 44 70.320 75.080 71.970 1.00 0.47 SEGB C +ATOM 893 O2 DT B 44 71.140 75.990 71.970 1.00 0.47 SEGB O +ATOM 894 C3' DT B 44 66.530 78.100 72.370 1.00 0.47 SEGB C +ATOM 895 C2' DT B 44 67.210 77.030 71.520 1.00 0.47 SEGB C +ATOM 896 O3' DT B 44 67.010 79.420 72.180 1.00 0.47 SEGB O +ATOM 897 P DC B 45 66.950 80.160 70.760 1.00 0.76 SEGB P +ATOM 898 O1P DC B 45 66.770 81.590 71.010 1.00 0.76 SEGB O +ATOM 899 O2P DC B 45 65.960 79.460 69.910 1.00 0.76 SEGB O +ATOM 900 O5' DC B 45 68.420 79.900 70.210 1.00 0.76 SEGB O +ATOM 901 C5' DC B 45 69.530 80.500 70.880 1.00 0.76 SEGB C +ATOM 902 C4' DC B 45 70.850 80.390 70.090 1.00 0.76 SEGB C +ATOM 903 O4' DC B 45 71.360 79.070 70.190 1.00 0.76 SEGB O +ATOM 904 C1' DC B 45 71.570 78.530 68.890 1.00 0.76 SEGB C +ATOM 905 N1 DC B 45 71.130 77.110 68.840 1.00 0.76 SEGB N +ATOM 906 C6 DC B 45 69.800 76.790 68.980 1.00 0.76 SEGB C +ATOM 907 C5 DC B 45 69.380 75.520 68.800 1.00 0.76 SEGB C +ATOM 908 C4 DC B 45 70.370 74.550 68.510 1.00 0.76 SEGB C +ATOM 909 N4 DC B 45 70.030 73.310 68.370 1.00 0.76 SEGB N +ATOM 910 N3 DC B 45 71.650 74.820 68.420 1.00 0.76 SEGB N +ATOM 911 C2 DC B 45 72.060 76.100 68.580 1.00 0.76 SEGB C +ATOM 912 O2 DC B 45 73.260 76.330 68.480 1.00 0.76 SEGB O +ATOM 913 C3' DC B 45 70.660 80.770 68.610 1.00 0.76 SEGB C +ATOM 914 C2' DC B 45 70.730 79.400 67.950 1.00 0.76 SEGB C +ATOM 915 O3' DC B 45 71.620 81.720 68.170 1.00 0.76 SEGB O +ATOM 916 P DA B 46 71.930 82.000 66.620 1.00 0.40 SEGB P +ATOM 917 O1P DA B 46 72.400 83.390 66.490 1.00 0.40 SEGB O +ATOM 918 O2P DA B 46 70.780 81.560 65.790 1.00 0.40 SEGB O +ATOM 919 O5' DA B 46 73.140 81.010 66.380 1.00 0.40 SEGB O +ATOM 920 C5' DA B 46 74.270 81.030 67.250 1.00 0.40 SEGB C +ATOM 921 C4' DA B 46 75.480 80.280 66.700 1.00 0.40 SEGB C +ATOM 922 O4' DA B 46 75.300 78.870 66.710 1.00 0.40 SEGB O +ATOM 923 C1' DA B 46 75.220 78.380 65.380 1.00 0.40 SEGB C +ATOM 924 N9 DA B 46 74.030 77.520 65.250 1.00 0.40 SEGB N +ATOM 925 C8 DA B 46 72.710 77.910 65.210 1.00 0.40 SEGB C +ATOM 926 N7 DA B 46 71.850 76.940 65.100 1.00 0.40 SEGB N +ATOM 927 C5 DA B 46 72.690 75.800 65.060 1.00 0.40 SEGB C +ATOM 928 C6 DA B 46 72.480 74.410 64.950 1.00 0.40 SEGB C +ATOM 929 N6 DA B 46 71.310 73.840 64.810 1.00 0.40 SEGB N +ATOM 930 N1 DA B 46 73.500 73.550 64.940 1.00 0.40 SEGB N +ATOM 931 C2 DA B 46 74.730 74.050 65.010 1.00 0.40 SEGB C +ATOM 932 N3 DA B 46 75.090 75.320 65.120 1.00 0.40 SEGB N +ATOM 933 C4 DA B 46 74.010 76.150 65.140 1.00 0.40 SEGB C +ATOM 934 C3' DA B 46 75.850 80.690 65.280 1.00 0.40 SEGB C +ATOM 935 C2' DA B 46 75.160 79.610 64.460 1.00 0.40 SEGB C +ATOM 936 O3' DA B 46 77.270 80.720 65.180 1.00 0.40 SEGB O +ATOM 937 P DG B 47 78.040 80.840 63.780 1.00 0.87 SEGB P +ATOM 938 O1P DG B 47 79.360 81.410 64.110 1.00 0.87 SEGB O +ATOM 939 O2P DG B 47 77.170 81.540 62.810 1.00 0.87 SEGB O +ATOM 940 O5' DG B 47 78.210 79.310 63.380 1.00 0.87 SEGB O +ATOM 941 C5' DG B 47 78.960 78.440 64.220 1.00 0.87 SEGB C +ATOM 942 C4' DG B 47 79.350 77.120 63.550 1.00 0.87 SEGB C +ATOM 943 O4' DG B 47 78.250 76.220 63.480 1.00 0.87 SEGB O +ATOM 944 C1' DG B 47 77.960 75.920 62.120 1.00 0.87 SEGB C +ATOM 945 N9 DG B 47 76.490 75.910 61.930 1.00 0.87 SEGB N +ATOM 946 C8 DG B 47 75.640 76.990 61.870 1.00 0.87 SEGB C +ATOM 947 N7 DG B 47 74.380 76.680 61.730 1.00 0.87 SEGB N +ATOM 948 C5 DG B 47 74.400 75.280 61.680 1.00 0.87 SEGB C +ATOM 949 C6 DG B 47 73.340 74.310 61.550 1.00 0.87 SEGB C +ATOM 950 O6 DG B 47 72.120 74.500 61.480 1.00 0.87 SEGB O +ATOM 951 N1 DG B 47 73.780 73.010 61.520 1.00 0.87 SEGB N +ATOM 952 C2 DG B 47 75.080 72.650 61.600 1.00 0.87 SEGB C +ATOM 953 N2 DG B 47 75.350 71.380 61.510 1.00 0.87 SEGB N +ATOM 954 N3 DG B 47 76.100 73.500 61.750 1.00 0.87 SEGB N +ATOM 955 C4 DG B 47 75.690 74.810 61.780 1.00 0.87 SEGB C +ATOM 956 C3' DG B 47 79.910 77.310 62.140 1.00 0.87 SEGB C +ATOM 957 C2' DG B 47 78.670 76.990 61.300 1.00 0.87 SEGB C +ATOM 958 O3' DG B 47 81.020 76.430 61.980 1.00 0.87 SEGB O +ATOM 959 P DC B 48 81.700 76.160 60.570 1.00 0.15 SEGB P +ATOM 960 O1P DC B 48 83.120 75.800 60.780 1.00 0.15 SEGB O +ATOM 961 O2P DC B 48 81.390 77.270 59.650 1.00 0.15 SEGB O +ATOM 962 O5' DC B 48 80.920 74.860 60.100 1.00 0.15 SEGB O +ATOM 963 C5' DC B 48 81.060 73.650 60.840 1.00 0.15 SEGB C +ATOM 964 C4' DC B 48 80.570 72.440 60.050 1.00 0.15 SEGB C +ATOM 965 O4' DC B 48 79.150 72.430 59.990 1.00 0.15 SEGB O +ATOM 966 C1' DC B 48 78.730 72.380 58.650 1.00 0.15 SEGB C +ATOM 967 N1 DC B 48 77.530 73.260 58.510 1.00 0.15 SEGB N +ATOM 968 C6 DC B 48 77.640 74.630 58.590 1.00 0.15 SEGB C +ATOM 969 C5 DC B 48 76.540 75.420 58.480 1.00 0.15 SEGB C +ATOM 970 C4 DC B 48 75.300 74.760 58.290 1.00 0.15 SEGB C +ATOM 971 N4 DC B 48 74.200 75.460 58.210 1.00 0.15 SEGB N +ATOM 972 N3 DC B 48 75.150 73.460 58.250 1.00 0.15 SEGB N +ATOM 973 C2 DC B 48 76.260 72.680 58.350 1.00 0.15 SEGB C +ATOM 974 O2 DC B 48 76.100 71.460 58.310 1.00 0.15 SEGB O +ATOM 975 C3' DC B 48 81.150 72.410 58.630 1.00 0.15 SEGB C +ATOM 976 C2' DC B 48 79.930 72.820 57.800 1.00 0.15 SEGB C +ATOM 977 O3' DC B 48 81.700 71.130 58.390 1.00 0.15 SEGB O +ATOM 978 P DG B 49 82.100 70.610 56.940 1.00 0.40 SEGB P +ATOM 979 O1P DG B 49 83.130 69.560 57.090 1.00 0.40 SEGB O +ATOM 980 O2P DG B 49 82.400 71.750 56.050 1.00 0.40 SEGB O +ATOM 981 O5' DG B 49 80.740 69.930 56.480 1.00 0.40 SEGB O +ATOM 982 C5' DG B 49 80.210 68.850 57.250 1.00 0.40 SEGB C +ATOM 983 C4' DG B 49 79.060 68.130 56.560 1.00 0.40 SEGB C +ATOM 984 O4' DG B 49 77.860 68.900 56.590 1.00 0.40 SEGB O +ATOM 985 C1' DG B 49 77.430 69.170 55.260 1.00 0.40 SEGB C +ATOM 986 N9 DG B 49 76.950 70.560 55.140 1.00 0.40 SEGB N +ATOM 987 C8 DG B 49 77.690 71.720 55.110 1.00 0.40 SEGB C +ATOM 988 N7 DG B 49 76.980 72.820 55.020 1.00 0.40 SEGB N +ATOM 989 C5 DG B 49 75.660 72.340 54.970 1.00 0.40 SEGB C +ATOM 990 C6 DG B 49 74.410 73.040 54.880 1.00 0.40 SEGB C +ATOM 991 O6 DG B 49 74.190 74.250 54.860 1.00 0.40 SEGB O +ATOM 992 N1 DG B 49 73.320 72.200 54.820 1.00 0.40 SEGB N +ATOM 993 C2 DG B 49 73.410 70.850 54.850 1.00 0.40 SEGB C +ATOM 994 N2 DG B 49 72.290 70.190 54.780 1.00 0.40 SEGB N +ATOM 995 N3 DG B 49 74.530 70.160 54.970 1.00 0.40 SEGB N +ATOM 996 C4 DG B 49 75.640 70.960 55.030 1.00 0.40 SEGB C +ATOM 997 C3' DG B 49 79.390 67.780 55.100 1.00 0.40 SEGB C +ATOM 998 C2' DG B 49 78.640 68.890 54.370 1.00 0.40 SEGB C +ATOM 999 O3' DG B 49 78.960 66.450 54.850 1.00 0.40 SEGB O +ATOM 1000 P DA B 50 78.910 65.810 53.390 1.00 0.22 SEGB P +ATOM 1001 O1P DA B 50 79.120 64.360 53.500 1.00 0.22 SEGB O +ATOM 1002 O2P DA B 50 79.750 66.590 52.450 1.00 0.22 SEGB O +ATOM 1003 O5' DA B 50 77.370 66.070 53.040 1.00 0.22 SEGB O +ATOM 1004 C5' DA B 50 76.370 65.580 53.910 1.00 0.22 SEGB C +ATOM 1005 C4' DA B 50 74.990 65.450 53.270 1.00 0.22 SEGB C +ATOM 1006 O4' DA B 50 74.290 66.690 53.200 1.00 0.22 SEGB O +ATOM 1007 C1' DA B 50 74.190 67.130 51.860 1.00 0.22 SEGB C +ATOM 1008 N9 DA B 50 74.680 68.520 51.750 1.00 0.22 SEGB N +ATOM 1009 C8 DA B 50 75.980 68.990 51.790 1.00 0.22 SEGB C +ATOM 1010 N7 DA B 50 76.090 70.280 51.660 1.00 0.22 SEGB N +ATOM 1011 C5 DA B 50 74.760 70.710 51.570 1.00 0.22 SEGB C +ATOM 1012 C6 DA B 50 74.120 71.970 51.460 1.00 0.22 SEGB C +ATOM 1013 N6 DA B 50 74.740 73.130 51.400 1.00 0.22 SEGB N +ATOM 1014 N1 DA B 50 72.780 72.060 51.430 1.00 0.22 SEGB N +ATOM 1015 C2 DA B 50 72.080 70.940 51.480 1.00 0.22 SEGB C +ATOM 1016 N3 DA B 50 72.530 69.690 51.560 1.00 0.22 SEGB N +ATOM 1017 C4 DA B 50 73.900 69.650 51.630 1.00 0.22 SEGB C +ATOM 1018 C3' DA B 50 75.020 64.850 51.860 1.00 0.22 SEGB C +ATOM 1019 C2' DA B 50 75.010 66.130 51.020 1.00 0.22 SEGB C +ATOM 1020 O3' DA B 50 73.910 63.970 51.720 1.00 0.22 SEGB O +ATOM 1021 P DT B 51 73.340 63.440 50.330 1.00 0.21 SEGB P +ATOM 1022 O1P DT B 51 72.480 62.270 50.610 1.00 0.21 SEGB O +ATOM 1023 O2P DT B 51 74.410 63.300 49.330 1.00 0.21 SEGB O +ATOM 1024 O5' DT B 51 72.370 64.620 49.900 1.00 0.21 SEGB O +ATOM 1025 C5' DT B 51 71.240 64.910 50.690 1.00 0.21 SEGB C +ATOM 1026 C4' DT B 51 70.210 65.770 49.960 1.00 0.21 SEGB C +ATOM 1027 O4' DT B 51 70.660 67.120 49.940 1.00 0.21 SEGB O +ATOM 1028 C1' DT B 51 70.720 67.570 48.600 1.00 0.21 SEGB C +ATOM 1029 N1 DT B 51 71.900 68.460 48.430 1.00 0.21 SEGB N +ATOM 1030 C6 DT B 51 73.180 67.940 48.420 1.00 0.21 SEGB C +ATOM 1031 C5 DT B 51 74.260 68.750 48.240 1.00 0.21 SEGB C +ATOM 1032 C7 DT B 51 75.650 68.140 48.180 1.00 0.21 SEGB C +ATOM 1033 C4 DT B 51 74.090 70.190 48.090 1.00 0.21 SEGB C +ATOM 1034 O4 DT B 51 75.000 70.990 47.930 1.00 0.21 SEGB O +ATOM 1035 N3 DT B 51 72.780 70.630 48.140 1.00 0.21 SEGB N +ATOM 1036 C2 DT B 51 71.670 69.840 48.310 1.00 0.21 SEGB C +ATOM 1037 O2 DT B 51 70.550 70.350 48.350 1.00 0.21 SEGB O +ATOM 1038 C3' DT B 51 69.980 65.280 48.530 1.00 0.21 SEGB C +ATOM 1039 C2' DT B 51 70.790 66.300 47.740 1.00 0.21 SEGB C +ATOM 1040 O3' DT B 51 68.590 65.250 48.270 1.00 0.21 SEGB O +ATOM 1041 P DC B 52 68.000 65.060 46.800 1.00 0.70 SEGB P +ATOM 1042 O1P DC B 52 66.710 64.380 46.950 1.00 0.70 SEGB O +ATOM 1043 O2P DC B 52 69.030 64.510 45.890 1.00 0.70 SEGB O +ATOM 1044 O5' DC B 52 67.740 66.590 46.430 1.00 0.70 SEGB O +ATOM 1045 C5' DC B 52 66.910 67.380 47.260 1.00 0.70 SEGB C +ATOM 1046 C4' DC B 52 66.530 68.720 46.640 1.00 0.70 SEGB C +ATOM 1047 O4' DC B 52 67.650 69.610 46.580 1.00 0.70 SEGB O +ATOM 1048 C1' DC B 52 67.960 69.940 45.230 1.00 0.70 SEGB C +ATOM 1049 N1 DC B 52 69.440 69.910 45.050 1.00 0.70 SEGB N +ATOM 1050 C6 DC B 52 70.140 68.730 45.140 1.00 0.70 SEGB C +ATOM 1051 C5 DC B 52 71.490 68.720 45.020 1.00 0.70 SEGB C +ATOM 1052 C4 DC B 52 72.130 69.970 44.790 1.00 0.70 SEGB C +ATOM 1053 N4 DC B 52 73.420 70.020 44.620 1.00 0.70 SEGB N +ATOM 1054 N3 DC B 52 71.480 71.110 44.710 1.00 0.70 SEGB N +ATOM 1055 C2 DC B 52 70.130 71.110 44.860 1.00 0.70 SEGB C +ATOM 1056 O2 DC B 52 69.550 72.190 44.800 1.00 0.70 SEGB O +ATOM 1057 C3' DC B 52 65.960 68.600 45.230 1.00 0.70 SEGB C +ATOM 1058 C2' DC B 52 67.190 68.930 44.380 1.00 0.70 SEGB C +ATOM 1059 O3' DC B 52 64.870 69.500 45.100 1.00 0.70 SEGB O +ATOM 1060 P DA B 53 64.100 69.690 43.720 1.00 0.33 SEGB P +ATOM 1061 O1P DA B 53 62.700 70.110 43.980 1.00 0.33 SEGB O +ATOM 1062 O2P DA B 53 64.340 68.510 42.860 1.00 0.33 SEGB O +ATOM 1063 O5' DA B 53 64.860 70.950 43.130 1.00 0.33 SEGB O +ATOM 1064 C5' DA B 53 64.800 72.180 43.850 1.00 0.33 SEGB C +ATOM 1065 C4' DA B 53 65.320 73.390 43.090 1.00 0.33 SEGB C +ATOM 1066 O4' DA B 53 66.740 73.380 43.050 1.00 0.33 SEGB O +ATOM 1067 C1' DA B 53 67.170 73.390 41.700 1.00 0.33 SEGB C +ATOM 1068 N9 DA B 53 68.350 72.510 41.580 1.00 0.33 SEGB N +ATOM 1069 C8 DA B 53 68.390 71.140 41.590 1.00 0.33 SEGB C +ATOM 1070 N7 DA B 53 69.590 70.630 41.500 1.00 0.33 SEGB N +ATOM 1071 C5 DA B 53 70.400 71.770 41.420 1.00 0.33 SEGB C +ATOM 1072 C6 DA B 53 71.790 72.000 41.290 1.00 0.33 SEGB C +ATOM 1073 N6 DA B 53 72.700 71.060 41.190 1.00 0.33 SEGB N +ATOM 1074 N1 DA B 53 72.280 73.240 41.230 1.00 0.33 SEGB N +ATOM 1075 C2 DA B 53 71.430 74.260 41.290 1.00 0.33 SEGB C +ATOM 1076 N3 DA B 53 70.110 74.210 41.390 1.00 0.33 SEGB N +ATOM 1077 C4 DA B 53 69.660 72.920 41.460 1.00 0.33 SEGB C +ATOM 1078 C3' DA B 53 64.770 73.410 41.660 1.00 0.33 SEGB C +ATOM 1079 C2' DA B 53 65.980 72.890 40.880 1.00 0.33 SEGB C +ATOM 1080 O3' DA B 53 64.330 74.720 41.370 1.00 0.33 SEGB O +ATOM 1081 P DG B 54 64.010 75.200 39.890 1.00 0.92 SEGB P +ATOM 1082 O1P DG B 54 63.010 76.290 39.960 1.00 0.92 SEGB O +ATOM 1083 O2P DG B 54 63.720 74.020 39.070 1.00 0.92 SEGB O +ATOM 1084 O5' DG B 54 65.430 75.840 39.530 1.00 0.92 SEGB O +ATOM 1085 C5' DG B 54 65.930 76.910 40.340 1.00 0.92 SEGB C +ATOM 1086 C4' DG B 54 66.980 77.770 39.640 1.00 0.92 SEGB C +ATOM 1087 O4' DG B 54 68.260 77.130 39.600 1.00 0.92 SEGB O +ATOM 1088 C1' DG B 54 68.560 76.760 38.260 1.00 0.92 SEGB C +ATOM 1089 N9 DG B 54 69.020 75.350 38.210 1.00 0.92 SEGB N +ATOM 1090 C8 DG B 54 68.260 74.200 38.200 1.00 0.92 SEGB C +ATOM 1091 N7 DG B 54 68.940 73.090 38.110 1.00 0.92 SEGB N +ATOM 1092 C5 DG B 54 70.270 73.540 38.040 1.00 0.92 SEGB C +ATOM 1093 C6 DG B 54 71.510 72.820 37.920 1.00 0.92 SEGB C +ATOM 1094 O6 DG B 54 71.700 71.600 37.850 1.00 0.92 SEGB O +ATOM 1095 N1 DG B 54 72.620 73.640 37.890 1.00 0.92 SEGB N +ATOM 1096 C2 DG B 54 72.570 74.980 37.990 1.00 0.92 SEGB C +ATOM 1097 N2 DG B 54 73.710 75.600 37.950 1.00 0.92 SEGB N +ATOM 1098 N3 DG B 54 71.450 75.700 38.110 1.00 0.92 SEGB N +ATOM 1099 C4 DG B 54 70.320 74.920 38.120 1.00 0.92 SEGB C +ATOM 1100 C3' DG B 54 66.570 78.130 38.210 1.00 0.92 SEGB C +ATOM 1101 C2' DG B 54 67.300 77.030 37.440 1.00 0.92 SEGB C +ATOM 1102 O3' DG B 54 66.940 79.480 37.940 1.00 0.92 SEGB O +ATOM 1103 P DG B 55 67.110 80.080 36.480 1.00 0.27 SEGB P +ATOM 1104 O1P DG B 55 67.020 81.560 36.540 1.00 0.27 SEGB O +ATOM 1105 O2P DG B 55 66.200 79.360 35.550 1.00 0.27 SEGB O +ATOM 1106 O5' DG B 55 68.610 79.680 36.170 1.00 0.27 SEGB O +ATOM 1107 C5' DG B 55 69.670 80.180 36.990 1.00 0.27 SEGB C +ATOM 1108 C4' DG B 55 70.980 80.410 36.230 1.00 0.27 SEGB C +ATOM 1109 O4' DG B 55 71.740 79.220 36.140 1.00 0.27 SEGB O +ATOM 1110 C1' DG B 55 71.700 78.700 34.820 1.00 0.27 SEGB C +ATOM 1111 N9 DG B 55 71.220 77.300 34.830 1.00 0.27 SEGB N +ATOM 1112 C8 DG B 55 69.930 76.840 34.890 1.00 0.27 SEGB C +ATOM 1113 N7 DG B 55 69.790 75.540 34.780 1.00 0.27 SEGB N +ATOM 1114 C5 DG B 55 71.120 75.100 34.660 1.00 0.27 SEGB C +ATOM 1115 C6 DG B 55 71.670 73.780 34.520 1.00 0.27 SEGB C +ATOM 1116 O6 DG B 55 71.090 72.700 34.420 1.00 0.27 SEGB O +ATOM 1117 N1 DG B 55 73.050 73.770 34.500 1.00 0.27 SEGB N +ATOM 1118 C2 DG B 55 73.820 74.880 34.580 1.00 0.27 SEGB C +ATOM 1119 N2 DG B 55 75.110 74.720 34.530 1.00 0.27 SEGB N +ATOM 1120 N3 DG B 55 73.360 76.120 34.650 1.00 0.27 SEGB N +ATOM 1121 C4 DG B 55 71.990 76.170 34.710 1.00 0.27 SEGB C +ATOM 1122 C3' DG B 55 70.780 80.950 34.810 1.00 0.27 SEGB C +ATOM 1123 C2' DG B 55 70.790 79.640 34.020 1.00 0.27 SEGB C +ATOM 1124 O3' DG B 55 71.800 81.910 34.510 1.00 0.27 SEGB O +ATOM 1125 P DG B 56 72.280 82.260 33.030 1.00 0.88 SEGB P +ATOM 1126 O1P DG B 56 73.010 83.550 33.060 1.00 0.88 SEGB O +ATOM 1127 O2P DG B 56 71.140 82.100 32.100 1.00 0.88 SEGB O +ATOM 1128 O5' DG B 56 73.330 81.100 32.770 1.00 0.88 SEGB O +ATOM 1129 C5' DG B 56 74.480 80.980 33.610 1.00 0.88 SEGB C +ATOM 1130 C4' DG B 56 75.590 80.140 32.960 1.00 0.88 SEGB C +ATOM 1131 O4' DG B 56 75.250 78.760 32.970 1.00 0.88 SEGB O +ATOM 1132 C1' DG B 56 75.170 78.270 31.650 1.00 0.88 SEGB C +ATOM 1133 N9 DG B 56 73.990 77.390 31.500 1.00 0.88 SEGB N +ATOM 1134 C8 DG B 56 72.660 77.750 31.480 1.00 0.88 SEGB C +ATOM 1135 N7 DG B 56 71.830 76.750 31.320 1.00 0.88 SEGB N +ATOM 1136 C5 DG B 56 72.670 75.640 31.240 1.00 0.88 SEGB C +ATOM 1137 C6 DG B 56 72.380 74.240 31.090 1.00 0.88 SEGB C +ATOM 1138 O6 DG B 56 71.300 73.670 30.990 1.00 0.88 SEGB O +ATOM 1139 N1 DG B 56 73.500 73.440 31.060 1.00 0.88 SEGB N +ATOM 1140 C2 DG B 56 74.760 73.920 31.170 1.00 0.88 SEGB C +ATOM 1141 N2 DG B 56 75.720 73.040 31.180 1.00 0.88 SEGB N +ATOM 1142 N3 DG B 56 75.090 75.200 31.270 1.00 0.88 SEGB N +ATOM 1143 C4 DG B 56 73.990 76.020 31.330 1.00 0.88 SEGB C +ATOM 1144 C3' DG B 56 75.830 80.590 31.510 1.00 0.88 SEGB C +ATOM 1145 C2' DG B 56 75.060 79.510 30.760 1.00 0.88 SEGB C +ATOM 1146 O3' DG B 56 77.220 80.700 31.220 1.00 0.88 SEGB O +ATOM 1147 P DT B 57 77.780 80.780 29.720 1.00 0.33 SEGB P +ATOM 1148 O1P DT B 57 79.060 81.520 29.710 1.00 0.33 SEGB O +ATOM 1149 O2P DT B 57 76.720 81.240 28.800 1.00 0.33 SEGB O +ATOM 1150 O5' DT B 57 78.080 79.250 29.410 1.00 0.33 SEGB O +ATOM 1151 C5' DT B 57 78.980 78.500 30.220 1.00 0.33 SEGB C +ATOM 1152 C4' DT B 57 79.440 77.210 29.530 1.00 0.33 SEGB C +ATOM 1153 O4' DT B 57 78.380 76.250 29.520 1.00 0.33 SEGB O +ATOM 1154 C1' DT B 57 77.990 75.960 28.190 1.00 0.33 SEGB C +ATOM 1155 N1 DT B 57 76.500 75.910 28.080 1.00 0.33 SEGB N +ATOM 1156 C6 DT B 57 75.730 77.070 28.090 1.00 0.33 SEGB C +ATOM 1157 C5 DT B 57 74.380 77.020 27.930 1.00 0.33 SEGB C +ATOM 1158 C7 DT B 57 73.580 78.310 27.860 1.00 0.33 SEGB C +ATOM 1159 C4 DT B 57 73.690 75.740 27.790 1.00 0.33 SEGB C +ATOM 1160 O4 DT B 57 72.480 75.570 27.660 1.00 0.33 SEGB O +ATOM 1161 N3 DT B 57 74.510 74.640 27.820 1.00 0.33 SEGB N +ATOM 1162 C2 DT B 57 75.890 74.660 27.920 1.00 0.33 SEGB C +ATOM 1163 O2 DT B 57 76.510 73.600 27.820 1.00 0.33 SEGB O +ATOM 1164 C3' DT B 57 79.880 77.470 28.080 1.00 0.33 SEGB C +ATOM 1165 C2' DT B 57 78.640 77.040 27.310 1.00 0.33 SEGB C +ATOM 1166 O3' DT B 57 81.080 76.780 27.770 1.00 0.33 SEGB O +ATOM 1167 P DT B 58 81.630 76.590 26.280 1.00 0.85 SEGB P +ATOM 1168 O1P DT B 58 83.100 76.430 26.290 1.00 0.85 SEGB O +ATOM 1169 O2P DT B 58 81.040 77.600 25.370 1.00 0.85 SEGB O +ATOM 1170 O5' DT B 58 80.990 75.180 25.930 1.00 0.85 SEGB O 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70.780 22.850 1.00 0.67 SEGB P +ATOM 1188 O1P DA B 59 83.070 69.770 22.900 1.00 0.67 SEGB O +ATOM 1189 O2P DA B 59 82.130 71.910 21.910 1.00 0.67 SEGB O +ATOM 1190 O5' DA B 59 80.600 70.070 22.590 1.00 0.67 SEGB O +ATOM 1191 C5' DA B 59 80.160 69.040 23.460 1.00 0.67 SEGB C +ATOM 1192 C4' DA B 59 79.070 68.160 22.840 1.00 0.67 SEGB C +ATOM 1193 O4' DA B 59 77.800 68.800 22.830 1.00 0.67 SEGB O +ATOM 1194 C1' DA B 59 77.390 69.060 21.490 1.00 0.67 SEGB C +ATOM 1195 N9 DA B 59 76.930 70.460 21.400 1.00 0.67 SEGB N +ATOM 1196 C8 DA B 59 77.700 71.600 21.400 1.00 0.67 SEGB C +ATOM 1197 N7 DA B 59 77.040 72.720 21.320 1.00 0.67 SEGB N +ATOM 1198 C5 DA B 59 75.700 72.270 21.230 1.00 0.67 SEGB C +ATOM 1199 C6 DA B 59 74.450 72.890 21.090 1.00 0.67 SEGB C +ATOM 1200 N6 DA B 59 74.250 74.190 21.000 1.00 0.67 SEGB N +ATOM 1201 N1 DA B 59 73.320 72.180 20.980 1.00 0.67 SEGB N +ATOM 1202 C2 DA B 59 73.410 70.860 21.060 1.00 0.67 SEGB C +ATOM 1203 N3 DA B 59 74.500 70.130 21.250 1.00 0.67 SEGB N 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72.190 17.730 1.00 0.54 SEGB C +ATOM 1221 O6 DG B 60 74.810 73.310 17.730 1.00 0.54 SEGB O +ATOM 1222 N1 DG B 60 72.890 72.170 17.650 1.00 0.54 SEGB N +ATOM 1223 C2 DG B 60 72.160 71.030 17.640 1.00 0.54 SEGB C +ATOM 1224 N2 DG B 60 70.880 71.150 17.480 1.00 0.54 SEGB N +ATOM 1225 N3 DG B 60 72.660 69.810 17.730 1.00 0.54 SEGB N +ATOM 1226 C4 DG B 60 74.020 69.790 17.820 1.00 0.54 SEGB C +ATOM 1227 C3' DG B 60 75.100 64.970 18.080 1.00 0.54 SEGB C +ATOM 1228 C2' DG B 60 75.200 66.270 17.270 1.00 0.54 SEGB C +ATOM 1229 O3' DG B 60 74.040 64.060 17.780 1.00 0.54 SEGB O +ATOM 1230 P DC B 61 73.700 63.610 16.270 1.00 0.30 SEGB P +ATOM 1231 O1P DC B 61 73.000 62.310 16.280 1.00 0.30 SEGB O +ATOM 1232 O2P DC B 61 74.910 63.750 15.440 1.00 0.30 SEGB O +ATOM 1233 O5' DC B 61 72.640 64.740 15.890 1.00 0.30 SEGB O +ATOM 1234 C5' DC B 61 71.490 64.930 16.710 1.00 0.30 SEGB C +ATOM 1235 C4' DC B 61 70.360 65.710 16.040 1.00 0.30 SEGB C +ATOM 1236 O4' DC B 61 70.650 67.090 16.000 1.00 0.30 SEGB O +ATOM 1237 C1' DC B 61 70.780 67.520 14.660 1.00 0.30 SEGB C +ATOM 1238 N1 DC B 61 71.960 68.430 14.550 1.00 0.30 SEGB N +ATOM 1239 C6 DC B 61 73.240 67.940 14.640 1.00 0.30 SEGB C +ATOM 1240 C5 DC B 61 74.290 68.790 14.590 1.00 0.30 SEGB C +ATOM 1241 C4 DC B 61 74.000 70.170 14.470 1.00 0.30 SEGB C +ATOM 1242 N4 DC B 61 74.960 71.040 14.480 1.00 0.30 SEGB N +ATOM 1243 N3 DC B 61 72.790 70.670 14.390 1.00 0.30 SEGB N +ATOM 1244 C2 DC B 61 71.740 69.810 14.420 1.00 0.30 SEGB C +ATOM 1245 O2 DC B 61 70.620 70.300 14.340 1.00 0.30 SEGB O +ATOM 1246 C3' DC B 61 70.060 65.230 14.610 1.00 0.30 SEGB C +ATOM 1247 C2' DC B 61 70.880 66.250 13.810 1.00 0.30 SEGB C +ATOM 1248 O3' DC B 61 68.650 65.260 14.410 1.00 0.30 SEGB O +ATOM 1249 P DA B 62 67.950 65.370 12.980 1.00 0.16 SEGB P +ATOM 1250 O1P DA B 62 66.550 64.920 13.140 1.00 0.16 SEGB O +ATOM 1251 O2P DA B 62 68.790 64.770 11.920 1.00 0.16 SEGB O +ATOM 1252 O5' DA B 62 67.930 66.940 12.780 1.00 0.16 SEGB O +ATOM 1253 C5' DA B 62 67.190 67.780 13.660 1.00 0.16 SEGB C +ATOM 1254 C4' DA B 62 66.630 69.000 12.920 1.00 0.16 SEGB C +ATOM 1255 O4' DA B 62 67.610 70.010 12.740 1.00 0.16 SEGB O +ATOM 1256 C1' DA B 62 67.960 70.110 11.370 1.00 0.16 SEGB C +ATOM 1257 N9 DA B 62 69.440 70.030 11.240 1.00 0.16 SEGB N +ATOM 1258 C8 DA B 62 70.260 68.930 11.310 1.00 0.16 SEGB C +ATOM 1259 N7 DA B 62 71.530 69.180 11.170 1.00 0.16 SEGB N +ATOM 1260 C5 DA B 62 71.550 70.580 11.040 1.00 0.16 SEGB C +ATOM 1261 C6 DA B 62 72.560 71.550 10.900 1.00 0.16 SEGB C +ATOM 1262 N6 DA B 62 73.850 71.290 10.880 1.00 0.16 SEGB N +ATOM 1263 N1 DA B 62 72.270 72.840 10.770 1.00 0.16 SEGB N +ATOM 1264 C2 DA B 62 71.000 73.200 10.770 1.00 0.16 SEGB C +ATOM 1265 N3 DA B 62 69.930 72.420 10.920 1.00 0.16 SEGB N +ATOM 1266 C4 DA B 62 70.280 71.100 11.070 1.00 0.16 SEGB C +ATOM 1267 C3' DA B 62 66.070 68.620 11.550 1.00 0.16 SEGB C +ATOM 1268 C2' DA B 62 67.240 68.980 10.640 1.00 0.16 SEGB C +ATOM 1269 O3' DA B 62 64.850 69.310 11.330 1.00 0.16 SEGB O +ATOM 1270 P DT B 63 64.170 69.430 9.900 1.00 0.86 SEGB P +ATOM 1271 O1P DT B 63 62.760 69.770 10.160 1.00 0.86 SEGB O +ATOM 1272 O2P DT B 63 64.510 68.230 9.110 1.00 0.86 SEGB O +ATOM 1273 O5' DT B 63 64.890 70.740 9.340 1.00 0.86 SEGB O +ATOM 1274 C5' DT B 63 64.810 71.950 10.090 1.00 0.86 SEGB C +ATOM 1275 C4' DT B 63 65.300 73.190 9.350 1.00 0.86 SEGB C +ATOM 1276 O4' DT B 63 66.720 73.190 9.290 1.00 0.86 SEGB O +ATOM 1277 C1' DT B 63 67.140 73.310 7.950 1.00 0.86 SEGB C +ATOM 1278 N1 DT B 63 68.340 72.450 7.790 1.00 0.86 SEGB N +ATOM 1279 C6 DT B 63 68.240 71.070 7.860 1.00 0.86 SEGB C +ATOM 1280 C5 DT B 63 69.330 70.280 7.690 1.00 0.86 SEGB C +ATOM 1281 C7 DT B 63 69.160 68.770 7.760 1.00 0.86 SEGB C +ATOM 1282 C4 DT B 63 70.640 70.860 7.430 1.00 0.86 SEGB C +ATOM 1283 O4 DT B 63 71.660 70.240 7.160 1.00 0.86 SEGB O +ATOM 1284 N3 DT B 63 70.670 72.240 7.460 1.00 0.86 SEGB N +ATOM 1285 C2 DT B 63 69.590 73.070 7.630 1.00 0.86 SEGB C +ATOM 1286 O2 DT B 63 69.750 74.280 7.600 1.00 0.86 SEGB O +ATOM 1287 C3' DT B 63 64.730 73.290 7.930 1.00 0.86 SEGB C +ATOM 1288 C2' DT B 63 65.940 72.860 7.100 1.00 0.86 SEGB C +ATOM 1289 O3' DT B 63 64.270 74.610 7.720 1.00 0.86 SEGB O +ATOM 1290 P DC B 64 63.840 75.200 6.300 1.00 0.50 SEGB P +ATOM 1291 O1P DC B 64 62.780 76.200 6.530 1.00 0.50 SEGB O +ATOM 1292 O2P DC B 64 63.580 74.100 5.330 1.00 0.50 SEGB O +ATOM 1293 O5' DC B 64 65.170 75.940 5.860 1.00 0.50 SEGB O +ATOM 1294 C5' DC B 64 65.660 77.030 6.620 1.00 0.50 SEGB C +ATOM 1295 C4' DC B 64 66.860 77.720 5.950 1.00 0.50 SEGB C +ATOM 1296 O4' DC B 64 67.980 76.850 6.000 1.00 0.50 SEGB O +ATOM 1297 C1' DC B 64 68.540 76.690 4.710 1.00 0.50 SEGB C +ATOM 1298 N1 DC B 64 69.020 75.290 4.550 1.00 0.50 SEGB N +ATOM 1299 C6 DC B 64 68.130 74.240 4.610 1.00 0.50 SEGB C +ATOM 1300 C5 DC B 64 68.550 72.970 4.440 1.00 0.50 SEGB C +ATOM 1301 C4 DC B 64 69.940 72.770 4.200 1.00 0.50 SEGB C +ATOM 1302 N4 DC B 64 70.420 71.570 4.080 1.00 0.50 SEGB N +ATOM 1303 N3 DC B 64 70.810 73.750 4.130 1.00 0.50 SEGB N +ATOM 1304 C2 DC B 64 70.370 75.020 4.300 1.00 0.50 SEGB C +ATOM 1305 O2 DC B 64 71.200 75.920 4.160 1.00 0.50 SEGB O +ATOM 1306 C3' DC B 64 66.540 78.070 4.490 1.00 0.50 SEGB C +ATOM 1307 C2' DC B 64 67.400 77.030 3.760 1.00 0.50 SEGB C +ATOM 1308 O3' DC B 64 66.820 79.430 4.190 1.00 0.50 SEGB O +ATOM 1309 P DT B 65 66.840 80.000 2.690 1.00 0.47 SEGB P +ATOM 1310 O1P DT B 65 66.530 81.450 2.690 1.00 0.47 SEGB O +ATOM 1311 O2P DT B 65 66.060 79.090 1.810 1.00 0.47 SEGB O +ATOM 1312 O5' DT B 65 68.380 79.830 2.320 1.00 0.47 SEGB O +ATOM 1313 C5' DT B 65 69.370 80.430 3.130 1.00 0.47 SEGB C +ATOM 1314 C4' DT B 65 70.770 80.380 2.510 1.00 0.47 SEGB C +ATOM 1315 O4' DT B 65 71.270 79.050 2.510 1.00 0.47 SEGB O +ATOM 1316 C1' DT B 65 71.530 78.630 1.180 1.00 0.47 SEGB C +ATOM 1317 N1 DT B 65 71.140 77.200 1.030 1.00 0.47 SEGB N +ATOM 1318 C6 DT B 65 69.810 76.820 1.040 1.00 0.47 SEGB C +ATOM 1319 C5 DT B 65 69.460 75.520 0.950 1.00 0.47 SEGB C +ATOM 1320 C7 DT B 65 67.990 75.140 0.940 1.00 0.47 SEGB C +ATOM 1321 C4 DT B 65 70.460 74.470 0.870 1.00 0.47 SEGB C +ATOM 1322 O4 DT B 65 70.230 73.270 0.780 1.00 0.47 SEGB O +ATOM 1323 N3 DT B 65 71.760 74.920 0.880 1.00 0.47 SEGB N +ATOM 1324 C2 DT B 65 72.160 76.240 0.930 1.00 0.47 SEGB C +ATOM 1325 O2 DT B 65 73.350 76.510 0.830 1.00 0.47 SEGB O +ATOM 1326 C3' DT B 65 70.780 80.900 1.060 1.00 0.47 SEGB C +ATOM 1327 C2' DT B 65 70.750 79.600 0.280 1.00 0.47 SEGB C +ATOM 1328 O3' DT B 65 71.950 81.690 0.870 1.00 0.47 SEGB O +ATOM 1329 P DC B 66 72.400 82.240 -0.570 1.00 0.16 SEGB P +ATOM 1330 O1P DC B 66 73.090 83.530 -0.350 1.00 0.16 SEGB O +ATOM 1331 O2P DC B 66 71.260 82.180 -1.510 1.00 0.16 SEGB O +ATOM 1332 O5' DC B 66 73.470 81.130 -1.000 1.00 0.16 SEGB O +ATOM 1333 C5' DC B 66 74.630 80.900 -0.210 1.00 0.16 SEGB C +ATOM 1334 C4' DC B 66 75.640 79.970 -0.900 1.00 0.16 SEGB C +ATOM 1335 O4' DC B 66 75.090 78.670 -1.040 1.00 0.16 SEGB O +ATOM 1336 C1' DC B 66 75.110 78.280 -2.400 1.00 0.16 SEGB C +ATOM 1337 N1 DC B 66 73.870 77.480 -2.640 1.00 0.16 SEGB N +ATOM 1338 C6 DC B 66 72.630 78.030 -2.420 1.00 0.16 SEGB C +ATOM 1339 C5 DC B 66 71.530 77.240 -2.410 1.00 0.16 SEGB C +ATOM 1340 C4 DC B 66 71.720 75.850 -2.620 1.00 0.16 SEGB C +ATOM 1341 N4 DC B 66 70.710 75.030 -2.590 1.00 0.16 SEGB N +ATOM 1342 N3 DC B 66 72.880 75.310 -2.890 1.00 0.16 SEGB N +ATOM 1343 C2 DC B 66 73.980 76.110 -2.900 1.00 0.16 SEGB C +ATOM 1344 O2 DC B 66 75.050 75.540 -3.080 1.00 0.16 SEGB O +ATOM 1345 C3' DC B 66 76.030 80.470 -2.290 1.00 0.16 SEGB C +ATOM 1346 C2' DC B 66 75.180 79.590 -3.210 1.00 0.16 SEGB C +ATOM 1347 O3' DC B 66 77.400 80.250 -2.550 1.00 0.16 SEGB O +END diff --git a/scripts/vispdb/nDsbD_bb-torsions_jsd.pdb b/scripts/vispdb/nDsbD_bb-torsions_jsd.pdb new file mode 100755 index 00000000..92a66055 --- /dev/null +++ b/scripts/vispdb/nDsbD_bb-torsions_jsd.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.03 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.03 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.03 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.03 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.03 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.04 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.04 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.04 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.04 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.04 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.04 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.04 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.04 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.09 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.09 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.09 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.09 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.09 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.09 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.09 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.09 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.09 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.04 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.04 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.04 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.04 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.04 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.16 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.16 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.16 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.16 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.16 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.16 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.16 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.16 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.16 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.16 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.16 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.12 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.12 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.12 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.12 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.12 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.08 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.08 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.08 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.08 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.08 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.08 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.08 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.08 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.08 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.08 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.08 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.01 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.01 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.01 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.01 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.01 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.01 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.01 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.01 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.01 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.01 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.01 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.01 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.01 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.01 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.01 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.01 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.01 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.01 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.01 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.04 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.04 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.04 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.04 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.04 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.04 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.04 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.04 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.04 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.01 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.01 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.01 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.01 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.01 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.01 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.01 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.01 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.01 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.05 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.05 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.05 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.05 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.05 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.05 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.05 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.05 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.10 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.10 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.10 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.10 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.10 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.10 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.10 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.10 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.10 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.10 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.10 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.10 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.10 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.10 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.10 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.10 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.10 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.10 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.10 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.04 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.04 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.04 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.04 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.04 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.04 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.04 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.04 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.03 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.03 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.03 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.03 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.03 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.03 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.03 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.03 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.03 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.03 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.03 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.03 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.03 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.03 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.03 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.03 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.03 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.03 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.03 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.03 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.03 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.03 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.03 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.03 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.02 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.02 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.02 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.02 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.02 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.02 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.02 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.03 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.03 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.03 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.03 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.03 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.03 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.03 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.03 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.03 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.03 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.03 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.03 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.03 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.03 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.18 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.18 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.18 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.18 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.18 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.18 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.18 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.18 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.18 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.17 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.17 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.17 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.17 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.17 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.17 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.17 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.17 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.03 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.03 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.03 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.03 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.03 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.03 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.03 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.03 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.03 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.05 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.05 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.05 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.05 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.05 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.05 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.05 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.05 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.04 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.04 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.04 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.04 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.07 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.07 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.07 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.07 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.07 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.07 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.07 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.07 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.07 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.07 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.07 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.07 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.07 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.07 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.07 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.07 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.07 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.07 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.07 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.07 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.07 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.07 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.07 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.07 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.17 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.17 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.17 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.17 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.17 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.17 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.17 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.17 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.20 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.20 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.20 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.20 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.20 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.20 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.20 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.20 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.20 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.20 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.20 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.20 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.12 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.12 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.12 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.12 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.12 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.12 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.12 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.12 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.12 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.12 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.12 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.02 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.02 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.02 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.02 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.02 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.02 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.02 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.02 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.02 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.05 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.05 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.05 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.05 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.05 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.05 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.05 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.05 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.05 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.10 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.10 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.10 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.10 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.10 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.10 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.10 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.10 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.04 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.04 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.04 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.04 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.04 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.04 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.04 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.04 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.04 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.04 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.04 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.03 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.03 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.03 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.03 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.03 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.03 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.03 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.03 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.01 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.01 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.01 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.01 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.01 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.01 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.01 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.01 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.01 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.01 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.01 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.01 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.01 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.01 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.02 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.02 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.02 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.02 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.02 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.02 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.02 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.02 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.02 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.01 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.01 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.01 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.01 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.01 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.01 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.01 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.01 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.01 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.01 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.01 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.01 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.01 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.01 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.01 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.02 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.02 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.02 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.02 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.02 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.02 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.02 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.02 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.02 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.01 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.01 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.01 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.01 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.01 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.01 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.01 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.01 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.04 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.04 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.04 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.04 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.04 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.11 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.11 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.11 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.11 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.11 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.11 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.11 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.11 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.14 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.14 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.14 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.14 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.14 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.14 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.14 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.10 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.10 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.10 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.10 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.10 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.10 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.10 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.10 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.10 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.05 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.05 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.05 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.05 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.05 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.05 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.05 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.05 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.04 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.04 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.04 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.04 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.04 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.04 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.04 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.05 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.05 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.05 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.05 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.05 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.05 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.05 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.05 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.05 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.01 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.01 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.01 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.01 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.01 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.01 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.01 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.01 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.01 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.01 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.01 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.02 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.02 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.02 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.02 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.02 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.02 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.02 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.02 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.02 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.02 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.02 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.02 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.02 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.02 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.07 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.07 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.07 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.07 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.07 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.07 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.07 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.07 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.07 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.07 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.06 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.06 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.06 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.06 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.06 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.06 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.06 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.06 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.06 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.14 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.14 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.14 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.14 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.14 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.14 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.14 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.14 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.17 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.17 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.17 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.17 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.17 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.17 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.17 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.17 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.17 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.15 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.15 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.15 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.15 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.15 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.15 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.15 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.15 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.15 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.15 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.15 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.20 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.20 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.20 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.20 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.20 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.20 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.20 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.20 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.20 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.20 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.20 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.20 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.15 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.15 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.15 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.15 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.16 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.16 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.16 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.16 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.16 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.16 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.16 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.16 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.16 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.07 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.07 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.07 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.07 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.07 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.07 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.05 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.05 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.05 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.05 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.05 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.05 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.05 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.05 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.05 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.07 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.07 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.07 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.07 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.07 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.07 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.07 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.07 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.04 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.04 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.04 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.04 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.04 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.04 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.04 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.04 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.04 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.04 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.04 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.04 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.03 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.03 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.03 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.03 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.03 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.03 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.03 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.03 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.03 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.03 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.03 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.13 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.13 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.13 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.13 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.13 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.13 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.13 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.13 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.13 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.13 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.13 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.13 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.13 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.13 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.13 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.13 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.13 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.13 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.13 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.02 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.02 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.02 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.02 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.02 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.02 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.02 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.02 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.06 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.06 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.06 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.06 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.06 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.06 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.06 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.02 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.02 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.02 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.02 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.02 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.02 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.02 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.02 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.04 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.04 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.04 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.04 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.04 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.04 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.04 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.04 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.04 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.04 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.04 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.04 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.04 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.04 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.04 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.04 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.04 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.04 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.04 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.04 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.04 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.05 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.05 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.05 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.05 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.05 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.05 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.05 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.05 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.07 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.07 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.07 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.07 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.07 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.07 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.07 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.07 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.01 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.01 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.01 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.01 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.01 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.01 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.01 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.01 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.01 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.04 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.04 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.04 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.04 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.04 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.04 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.04 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.04 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.04 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.04 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.04 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.22 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.22 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.22 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.22 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.22 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.23 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.23 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.23 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.23 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.08 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.08 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.08 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.08 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.08 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.13 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.13 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.13 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.13 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.13 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.13 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.13 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.04 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.04 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.04 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.04 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.04 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.04 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.04 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.04 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.01 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.01 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.01 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.01 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.01 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.01 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.01 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.07 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.07 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.07 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.07 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.07 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.07 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.07 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.15 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.15 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.15 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.15 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.15 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.15 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.15 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.04 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.04 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.04 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.04 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.04 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.04 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.04 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.04 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.04 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.04 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.04 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.04 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.20 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.20 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.20 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.20 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.20 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.20 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.20 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.20 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.20 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.41 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.41 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.41 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.41 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.22 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.22 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.22 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.22 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.22 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.22 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.18 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.18 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.18 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.18 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.18 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.24 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.24 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.24 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.24 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.24 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.24 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.24 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.24 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.33 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.33 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.33 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.33 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.33 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.42 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.42 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.42 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.42 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.33 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.33 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.33 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.33 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.33 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.33 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.33 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.33 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.33 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.33 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.33 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 0.36 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 0.36 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 0.36 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 0.36 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 0.36 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 0.36 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.37 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.37 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.37 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.37 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.37 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.37 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.37 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.37 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.37 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.37 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.37 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.37 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.10 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.10 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.10 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.10 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.10 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.10 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.10 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.08 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.08 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.08 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.08 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.08 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.08 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.08 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.12 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.12 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.12 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.12 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.12 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.12 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.12 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.12 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.12 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.07 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.07 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.07 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.07 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.07 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.07 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.07 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.03 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.03 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.03 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.03 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.03 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.03 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.03 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.03 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.03 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.01 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.01 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.01 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.01 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.01 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.01 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.01 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.04 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.04 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.04 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.04 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.04 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.04 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.04 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.05 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.05 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.05 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.05 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.05 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.05 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.05 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.15 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.15 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.15 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.15 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.15 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.15 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.15 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.15 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.12 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.12 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.12 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.12 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.12 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.12 SYST O +END diff --git a/scripts/vispdb/nDsbD_bb-torsions_kss.pdb b/scripts/vispdb/nDsbD_bb-torsions_kss.pdb new file mode 100755 index 00000000..f56dfdcb --- /dev/null +++ b/scripts/vispdb/nDsbD_bb-torsions_kss.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.04 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.04 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.04 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.04 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.04 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.04 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.04 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.04 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.04 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.04 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.04 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.04 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.04 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.09 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.09 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.09 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.09 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.09 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.09 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.09 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.09 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.09 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.04 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.04 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.04 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.04 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.04 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.15 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.15 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.15 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.15 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.15 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.15 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.15 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.15 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.15 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.15 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.15 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.13 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.13 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.13 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.13 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.13 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.09 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.09 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.09 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.09 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.09 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.09 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.09 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.09 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.09 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.09 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.09 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.01 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.01 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.01 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.01 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.01 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.01 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.01 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.01 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.01 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.01 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.01 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.01 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.01 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.01 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.01 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.01 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.01 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.01 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.01 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.04 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.04 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.04 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.04 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.04 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.04 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.04 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.04 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.04 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.01 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.01 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.01 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.01 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.01 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.01 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.01 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.01 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.01 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.05 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.05 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.05 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.05 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.05 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.05 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.05 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.05 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.04 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.04 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.04 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.04 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.04 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.04 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.04 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.04 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.04 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.08 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.08 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.08 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.08 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.08 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.08 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.08 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.08 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.08 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.08 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.05 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.05 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.05 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.05 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.05 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.05 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.05 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.05 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.03 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.03 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.03 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.03 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.03 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.03 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.03 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.03 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.02 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.02 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.02 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.02 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.02 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.02 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.02 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.02 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.03 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.03 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.03 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.03 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.03 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.03 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.03 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.03 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.03 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.03 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.03 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.03 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.03 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.03 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.03 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.03 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.03 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.03 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.03 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.03 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.03 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.03 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.03 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.03 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.03 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.03 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.03 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.03 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.03 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.16 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.16 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.16 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.16 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.16 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.16 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.16 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.16 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.16 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.16 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.16 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.16 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.16 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.16 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.16 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.16 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.16 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.04 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.04 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.04 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.04 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.04 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.04 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.04 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.04 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.04 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.06 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.06 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.06 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.06 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.06 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.06 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.06 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.06 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.03 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.03 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.03 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.03 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.07 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.07 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.07 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.07 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.07 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.07 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.07 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.07 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.07 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.07 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.07 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.07 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.11 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.11 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.11 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.11 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.11 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.11 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.11 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.11 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.11 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.11 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.11 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.11 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.19 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.19 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.19 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.19 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.19 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.19 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.19 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.19 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.18 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.18 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.18 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.18 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.18 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.18 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.18 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.18 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.18 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.18 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.18 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.18 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.13 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.13 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.13 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.13 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.13 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.13 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.13 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.13 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.13 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.13 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.13 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.03 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.03 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.03 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.03 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.03 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.03 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.03 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.03 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.03 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.05 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.05 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.05 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.05 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.05 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.05 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.05 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.05 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.05 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.08 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.08 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.08 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.08 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.08 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.08 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.08 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.08 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.06 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.06 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.06 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.06 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.06 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.06 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.06 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.06 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.06 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.06 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.06 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.04 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.04 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.04 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.04 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.04 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.04 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.04 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.04 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.01 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.01 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.01 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.01 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.01 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.01 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.01 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.01 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.01 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.01 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.01 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.01 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.01 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.01 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.02 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.02 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.02 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.02 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.02 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.02 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.02 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.02 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.02 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.01 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.01 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.01 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.01 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.01 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.01 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.01 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.01 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.01 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.01 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.01 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.01 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.01 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.01 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.01 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.02 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.02 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.02 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.02 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.02 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.02 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.02 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.02 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.02 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.01 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.01 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.01 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.01 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.01 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.01 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.01 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.01 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.04 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.04 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.04 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.04 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.04 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.09 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.09 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.09 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.09 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.09 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.09 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.09 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.09 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.08 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.08 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.08 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.08 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.08 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.08 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.08 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.05 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.05 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.05 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.05 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.05 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.05 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.05 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.05 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.05 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.04 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.04 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.04 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.04 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.04 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.04 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.04 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.04 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.02 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.02 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.02 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.02 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.02 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.02 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.02 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.04 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.04 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.04 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.04 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.04 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.04 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.04 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.04 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.04 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.01 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.01 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.01 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.01 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.01 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.01 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.01 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.01 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.01 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.01 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.01 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.02 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.02 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.02 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.02 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.02 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.02 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.02 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.02 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.02 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.02 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.02 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.02 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.02 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.02 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.08 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.08 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.08 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.08 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.08 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.08 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.08 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.08 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.08 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.08 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.04 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.04 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.04 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.04 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.04 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.04 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.04 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.04 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.04 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.15 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.15 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.15 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.15 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.15 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.15 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.15 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.15 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.14 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.14 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.14 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.14 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.14 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.14 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.14 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.14 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.14 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.07 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.07 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.07 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.07 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.07 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.07 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.07 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.07 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.07 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.07 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.07 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.16 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.16 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.16 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.16 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.16 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.16 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.16 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.16 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.16 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.16 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.16 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.16 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.15 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.15 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.15 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.15 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.17 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.17 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.17 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.17 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.17 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.17 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.17 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.17 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.17 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.09 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.09 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.09 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.09 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.09 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.09 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.03 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.03 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.03 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.03 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.03 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.03 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.03 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.03 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.03 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.06 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.06 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.06 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.06 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.06 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.06 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.06 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.06 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.05 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.05 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.05 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.05 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.05 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.05 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.05 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.05 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.05 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.05 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.05 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.05 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.03 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.03 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.03 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.03 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.03 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.03 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.03 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.03 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.03 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.03 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.03 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.11 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.11 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.11 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.11 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.11 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.11 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.11 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.11 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.12 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.12 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.12 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.12 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.12 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.12 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.12 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.12 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.12 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.12 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.12 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.02 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.02 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.02 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.02 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.02 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.02 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.02 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.02 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.07 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.07 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.07 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.07 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.07 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.07 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.07 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.02 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.02 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.02 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.02 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.02 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.02 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.02 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.02 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.04 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.04 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.04 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.04 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.04 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.04 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.04 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.04 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.04 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.04 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.04 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.04 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.04 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.04 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.03 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.03 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.03 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.03 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.03 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.03 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.03 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.05 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.05 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.05 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.05 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.05 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.05 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.05 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.05 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.07 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.07 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.07 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.07 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.07 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.07 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.07 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.07 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.01 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.01 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.01 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.01 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.01 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.01 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.01 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.01 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.01 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.03 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.03 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.03 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.03 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.03 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.04 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.04 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.04 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.04 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.04 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.04 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.12 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.12 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.12 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.12 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.12 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.12 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.12 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.12 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.12 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.08 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.08 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.08 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.08 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.08 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.05 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.05 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.05 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.05 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.05 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.05 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.05 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.04 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.04 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.04 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.04 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.04 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.04 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.04 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.04 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.02 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.02 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.02 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.02 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.02 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.02 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.02 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.07 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.07 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.07 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.07 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.07 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.07 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.07 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.15 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.15 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.15 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.15 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.15 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.15 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.15 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.07 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.07 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.07 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.07 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.07 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.07 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.07 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.07 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.07 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.07 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.07 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.07 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.26 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.26 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.26 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.26 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.26 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.26 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.26 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.26 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.26 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.47 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.47 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.47 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.47 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.32 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.32 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.32 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.32 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.32 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.32 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.25 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.25 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.25 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.25 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.25 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.10 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.10 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.10 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.10 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.10 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.10 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.10 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.10 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.16 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.16 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.16 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.16 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.16 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.37 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.37 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.37 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.37 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.31 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.31 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.31 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.31 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.31 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.31 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.31 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.31 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.31 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.31 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.31 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 0.41 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 0.41 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 0.41 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 0.41 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 0.41 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 0.41 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.38 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.38 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.38 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.38 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.38 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.38 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.38 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.38 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.38 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.38 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.38 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.38 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.10 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.10 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.10 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.10 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.10 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.10 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.10 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.07 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.07 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.07 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.07 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.07 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.07 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.07 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.14 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.14 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.14 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.14 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.14 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.14 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.14 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.14 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.14 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.08 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.08 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.08 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.08 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.08 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.08 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.08 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.03 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.03 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.03 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.03 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.03 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.03 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.03 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.03 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.03 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.01 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.01 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.01 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.01 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.01 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.01 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.01 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.04 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.04 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.04 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.04 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.04 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.04 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.04 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.04 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.04 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.04 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.04 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.04 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.04 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.04 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.04 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.04 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.04 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.04 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.04 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.04 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.04 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.04 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.07 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.07 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.07 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.07 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.07 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.07 SYST O +END diff --git a/scripts/vispdb/nDsbD_bb-torsions_ssi.pdb b/scripts/vispdb/nDsbD_bb-torsions_ssi.pdb new file mode 100755 index 00000000..b5b887fe --- /dev/null +++ b/scripts/vispdb/nDsbD_bb-torsions_ssi.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.00 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.00 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.00 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.00 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.00 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.00 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.00 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.00 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.00 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.00 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.00 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.00 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.00 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.00 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.00 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.00 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.00 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.00 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.00 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.00 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.00 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.00 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.00 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.00 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.00 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.00 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.00 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.00 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.00 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.00 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.00 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.00 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.00 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.00 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.00 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.00 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.00 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.00 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.00 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.00 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.00 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.00 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.00 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.01 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.01 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.01 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.01 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.01 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.01 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.01 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.01 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.01 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.01 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.01 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.00 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.00 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.00 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.00 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.00 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.00 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.00 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.00 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.00 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.00 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.00 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.00 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.00 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.00 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.00 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.00 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.00 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.00 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.00 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.00 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.00 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.00 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.00 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.00 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.00 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.00 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.00 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.00 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.00 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.00 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.00 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.00 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.00 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.00 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.00 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.00 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.00 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.00 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.00 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.00 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.00 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.00 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.00 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.00 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.00 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.01 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.01 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.01 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.01 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.01 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.01 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.01 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.01 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.01 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.00 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.00 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.00 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.00 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.00 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.00 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.00 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.00 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.00 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.00 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.00 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.00 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.00 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.00 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.00 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.00 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.00 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.00 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.00 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.00 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.00 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.00 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.00 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.00 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.00 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.00 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.00 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.00 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.00 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.00 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.00 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.00 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.00 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.00 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.00 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.00 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.00 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.00 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.00 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.00 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.00 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.00 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.00 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.00 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.00 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.00 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.00 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.00 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.00 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.00 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.00 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.00 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.00 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.00 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.00 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.00 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.00 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.00 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.00 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.00 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.00 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.00 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.00 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.02 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.02 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.02 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.02 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.02 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.02 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.02 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.02 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.02 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.02 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.02 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.02 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.02 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.02 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.02 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.02 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.02 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.00 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.00 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.00 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.00 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.00 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.00 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.00 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.00 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.00 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.00 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.00 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.00 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.00 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.00 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.00 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.00 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.00 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.00 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.00 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.00 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.00 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.00 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.00 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.00 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.00 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.00 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.00 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.00 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.00 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.00 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.00 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.00 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.00 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.00 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.00 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.00 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.00 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.00 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.00 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.00 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.00 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.00 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.00 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.00 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.00 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.00 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.00 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.00 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.00 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.00 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.00 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.00 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.00 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.00 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.00 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.00 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.00 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.00 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.00 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.00 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.00 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.00 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.00 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.00 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.00 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.00 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.00 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.00 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.00 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.00 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.00 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.00 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.00 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.00 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.00 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.00 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.00 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.00 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.00 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.00 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.00 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.00 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.00 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.00 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.00 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.00 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.00 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.00 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.00 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.00 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.00 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.00 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.00 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.00 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.00 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.00 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.00 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.00 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.00 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.00 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.00 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.00 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.00 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.00 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.00 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.00 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.00 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.00 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.00 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.00 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.00 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.00 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.00 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.00 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.00 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.00 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.00 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.00 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.00 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.00 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.00 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.00 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.00 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.00 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.00 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.00 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.00 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.00 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.00 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.00 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.00 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.00 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.00 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.00 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.00 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.00 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.00 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.00 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.00 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.00 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.00 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.00 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.00 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.00 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.00 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.00 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.00 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.00 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.00 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.00 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.00 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.00 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.00 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.00 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.00 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.00 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.00 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.00 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.00 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.00 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.00 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.00 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.00 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.00 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.00 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.00 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.00 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.00 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.00 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.00 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.00 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.00 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.00 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.00 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.00 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.00 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.00 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.00 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.00 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.00 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.00 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.01 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.01 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.01 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.01 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.01 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.01 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.01 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.01 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.02 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.02 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.02 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.02 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.02 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.02 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.02 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.01 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.01 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.01 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.01 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.01 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.01 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.01 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.01 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.01 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.00 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.00 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.00 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.00 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.00 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.00 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.00 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.00 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.00 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.00 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.00 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.00 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.00 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.00 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.00 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.00 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.00 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.00 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.00 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.00 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.00 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.00 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.00 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.00 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.00 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.00 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.00 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.00 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.00 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.00 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.00 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.00 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.00 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.00 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.00 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.00 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.00 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.00 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.00 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.00 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.00 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.00 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.00 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.00 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.00 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.00 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.00 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.00 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.00 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.00 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.00 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.00 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.00 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.00 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.00 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.00 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.00 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.00 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.00 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.00 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.00 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.00 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.00 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.00 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.00 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.00 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.00 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.00 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.00 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.00 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.00 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.00 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.00 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.00 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.00 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.00 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.00 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.00 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.00 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.00 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.00 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.00 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.00 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.00 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.00 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.00 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.00 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.00 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.00 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.00 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.00 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.00 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.00 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.00 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.00 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.00 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.00 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.00 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.00 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.00 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.00 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.00 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.00 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.00 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.00 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.00 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.00 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.00 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.02 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.02 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.02 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.02 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.00 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.00 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.00 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.00 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.00 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.00 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.00 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.00 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.00 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.00 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.00 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.00 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.00 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.00 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.00 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.00 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.00 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.00 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.00 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.00 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.00 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.00 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.00 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.00 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.00 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.00 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.00 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.00 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.00 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.00 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.00 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.00 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.00 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.00 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.00 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.00 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.00 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.00 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.00 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.00 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.00 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.00 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.00 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.00 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.00 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.00 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.00 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.00 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.00 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.00 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.00 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.00 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.00 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.00 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.00 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.01 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.01 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.01 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.01 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.01 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.01 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.01 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.01 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.01 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.01 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.01 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.01 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.01 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.01 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.01 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.01 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.01 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.01 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.01 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.00 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.00 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.00 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.00 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.00 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.00 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.00 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.00 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.00 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.00 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.00 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.00 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.00 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.00 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.00 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.00 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.00 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.00 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.00 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.00 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.00 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.00 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.00 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.00 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.00 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.00 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.00 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.00 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.00 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.00 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.00 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.00 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.00 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.00 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.00 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.00 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.00 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.00 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.00 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.00 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.00 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.00 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.00 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.00 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.00 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.00 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.00 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.00 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.00 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.00 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.00 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.00 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.00 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.00 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.00 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.00 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.00 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.00 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.00 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.00 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.00 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.00 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.00 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.00 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.00 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.00 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.00 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.00 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.00 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.00 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.00 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.00 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.00 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.00 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.00 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.00 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.00 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.00 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.00 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.00 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.05 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.05 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.05 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.05 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.05 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.05 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.05 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.05 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.05 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.01 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.01 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.01 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.01 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.01 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.00 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.00 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.00 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.00 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.00 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.00 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.00 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.00 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.00 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.00 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.00 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.00 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.00 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.00 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.00 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.00 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.00 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.00 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.00 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.00 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.00 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.00 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.00 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.00 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.00 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.00 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.00 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.00 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.00 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.00 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.00 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.00 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.00 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.00 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.00 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.00 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.00 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.00 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.00 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.00 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.00 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.00 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.00 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.00 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.00 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.00 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.00 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.00 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.00 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.00 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.00 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.00 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.00 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.00 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.00 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.00 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.00 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.00 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.00 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.00 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.00 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.00 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.00 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.00 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.00 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.00 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.00 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.00 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.00 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.00 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.00 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.00 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.05 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.05 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.05 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.05 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.05 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.05 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.05 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.05 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.07 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.07 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.07 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.07 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.07 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.10 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.10 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.10 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.10 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.10 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.10 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.10 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.10 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.10 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.10 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.10 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.10 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.10 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.10 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.10 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 0.00 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 0.00 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 0.00 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 0.00 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 0.00 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 0.00 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.00 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.00 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.00 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.00 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.00 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.00 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.00 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.00 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.00 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.00 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.00 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.00 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.00 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.00 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.00 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.00 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.00 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.00 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.00 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.00 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.00 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.00 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.00 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.00 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.00 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.00 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.00 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.00 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.00 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.00 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.00 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.00 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.00 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.00 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.00 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.00 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.00 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.00 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.00 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.00 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.00 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.00 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.00 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.00 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.00 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.00 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.00 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.00 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.00 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.00 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.00 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.00 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.00 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.00 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.00 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.00 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.00 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.00 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.00 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.00 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.00 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.00 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.00 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.00 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.00 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.00 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.00 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.00 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.00 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.00 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.00 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.00 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.02 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.02 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.02 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.02 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.02 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.02 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.02 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.02 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.00 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.00 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.00 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.00 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.00 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.00 SYST O +END diff --git a/scripts/vispdb/nDsbD_sc-torsions_jsd.pdb b/scripts/vispdb/nDsbD_sc-torsions_jsd.pdb new file mode 100755 index 00000000..0edeade6 --- /dev/null +++ b/scripts/vispdb/nDsbD_sc-torsions_jsd.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.00 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.00 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.00 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.00 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.00 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.11 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.11 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.11 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.11 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.11 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.11 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.11 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.11 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.05 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.05 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.05 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.05 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.05 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.05 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.05 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.05 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.05 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.00 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.00 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.00 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.00 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.00 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.14 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.14 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.14 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.14 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.14 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.14 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.14 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.14 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.14 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.14 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.14 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.00 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.00 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.00 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.00 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.00 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.30 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.30 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.30 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.30 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.30 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.30 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.30 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.30 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.30 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.30 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.30 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.02 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.02 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.02 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.02 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.02 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.02 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.02 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.02 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.12 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.12 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.12 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.12 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.12 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.12 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.12 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.12 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.12 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.12 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.12 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.03 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.03 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.03 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.03 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.03 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.03 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.03 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.03 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.03 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.06 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.06 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.06 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.06 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.06 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.06 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.06 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.06 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.06 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.02 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.02 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.02 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.02 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.02 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.02 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.02 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.02 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.09 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.09 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.09 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.09 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.09 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.09 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.09 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.09 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.09 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.06 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.06 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.06 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.06 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.06 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.06 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.06 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.06 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.06 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.06 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.03 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.03 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.03 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.03 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.03 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.03 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.03 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.03 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.02 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.02 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.02 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.02 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.02 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.02 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.02 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.02 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.12 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.12 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.12 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.12 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.12 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.12 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.12 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.12 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.03 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.03 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.03 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.03 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.03 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.03 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.03 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.03 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.03 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.03 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.03 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.03 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.03 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.03 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.03 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.04 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.04 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.04 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.04 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.04 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.04 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.04 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.04 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.04 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.04 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.04 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.04 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.04 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.04 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.06 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.06 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.06 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.06 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.06 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.06 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.06 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.06 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.06 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.06 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.06 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.06 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.06 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.06 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.06 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.06 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.06 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.06 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.06 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.06 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.06 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.06 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.06 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.06 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.06 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.06 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.10 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.10 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.10 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.10 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.10 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.10 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.10 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.10 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.00 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.00 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.00 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.00 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.21 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.21 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.21 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.21 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.21 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.21 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.21 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.21 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.21 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.21 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.21 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.21 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.10 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.10 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.10 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.10 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.10 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.10 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.10 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.10 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.10 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.10 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.10 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.10 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.17 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.17 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.17 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.17 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.17 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.17 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.17 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.17 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.33 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.33 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.33 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.33 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.33 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.33 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.33 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.33 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.33 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.33 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.33 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.33 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.04 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.04 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.04 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.04 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.04 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.04 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.04 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.04 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.04 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.04 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.04 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.03 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.03 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.03 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.03 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.03 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.03 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.03 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.03 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.03 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.13 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.13 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.13 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.13 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.13 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.13 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.13 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.13 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.13 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.05 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.05 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.05 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.05 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.05 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.05 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.05 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.05 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.09 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.09 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.09 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.09 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.09 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.09 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.09 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.09 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.09 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.09 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.09 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.05 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.05 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.05 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.05 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.05 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.05 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.05 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.05 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.03 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.03 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.03 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.03 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.03 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.03 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.03 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.01 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.01 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.01 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.01 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.01 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.01 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.01 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.05 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.05 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.05 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.05 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.05 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.05 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.05 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.05 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.05 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.07 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.07 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.07 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.07 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.07 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.07 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.07 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.07 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.07 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.07 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.00 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.00 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.00 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.00 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.00 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.03 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.03 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.03 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.03 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.03 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.03 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.03 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.03 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.03 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.09 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.09 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.09 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.09 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.09 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.09 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.09 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.09 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.00 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.00 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.00 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.00 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.00 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.06 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.06 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.06 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.06 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.06 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.06 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.06 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.06 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.11 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.11 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.11 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.11 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.11 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.11 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.11 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.05 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.05 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.05 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.05 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.05 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.05 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.05 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.05 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.05 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.07 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.07 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.07 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.07 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.07 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.07 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.07 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.07 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.01 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.01 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.01 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.01 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.01 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.01 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.01 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.05 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.05 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.05 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.05 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.05 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.05 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.05 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.05 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.05 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.00 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.00 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.00 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.00 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.02 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.02 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.02 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.02 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.02 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.02 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.02 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.14 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.14 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.14 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.14 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.14 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.14 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.14 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.14 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.14 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.14 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.14 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.14 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.14 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.14 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.12 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.12 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.12 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.12 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.12 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.12 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.12 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.12 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.12 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.12 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.04 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.04 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.04 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.04 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.04 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.04 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.04 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.04 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.04 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.47 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.47 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.47 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.47 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.47 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.47 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.47 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.47 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.26 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.26 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.26 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.26 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.26 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.26 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.26 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.26 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.26 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.55 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.55 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.55 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.55 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.55 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.55 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.55 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.55 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.55 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.55 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.55 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.46 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.46 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.46 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.46 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.46 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.46 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.46 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.46 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.46 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.46 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.46 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.46 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.00 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.00 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.00 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.00 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.10 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.10 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.10 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.10 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.10 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.10 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.10 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.10 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.10 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.38 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.38 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.38 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.38 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.38 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.38 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.10 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.10 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.10 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.10 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.10 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.10 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.10 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.10 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.10 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.08 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.08 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.08 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.08 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.08 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.08 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.08 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.08 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.06 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.06 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.06 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.06 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.06 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.06 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.06 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.06 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.06 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.06 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.06 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.06 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.07 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.07 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.07 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.07 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.07 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.07 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.07 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.07 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.07 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.07 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.07 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.12 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.12 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.12 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.12 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.12 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.12 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.12 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.12 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.10 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.10 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.10 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.10 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.10 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.10 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.10 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.10 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.10 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.10 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.10 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.05 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.05 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.05 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.05 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.05 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.05 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.05 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.05 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.14 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.14 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.14 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.14 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.14 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.14 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.14 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.04 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.04 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.04 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.04 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.04 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.04 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.04 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.04 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.02 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.02 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.02 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.02 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.02 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.02 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.02 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.03 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.03 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.03 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.03 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.03 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.03 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.03 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.06 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.06 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.06 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.06 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.06 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.06 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.06 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.09 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.09 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.09 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.09 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.09 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.09 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.09 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.09 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.02 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.02 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.02 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.02 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.02 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.02 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.02 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.02 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.05 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.05 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.05 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.05 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.05 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.05 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.05 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.05 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.05 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.00 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.00 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.00 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.00 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.00 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.08 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.08 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.08 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.08 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.08 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.08 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.00 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.00 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.00 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.00 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.00 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.00 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.00 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.00 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.00 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.00 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.00 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.00 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.00 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.00 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.06 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.06 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.06 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.06 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.06 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.06 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.06 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.07 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.07 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.07 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.07 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.07 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.07 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.07 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.07 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.06 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.06 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.06 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.06 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.06 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.06 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.06 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.03 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.03 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.03 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.03 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.03 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.03 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.03 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.33 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.33 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.33 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.33 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.33 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.33 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.33 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.14 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.14 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.14 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.14 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.14 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.14 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.14 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.14 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.14 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.14 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.14 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.14 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.23 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.23 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.23 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.23 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.23 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.23 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.23 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.23 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.23 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.00 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.00 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.00 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.00 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.92 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.92 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.92 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.92 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.92 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.92 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.00 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.00 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.00 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.00 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.00 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.08 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.08 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.08 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.08 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.08 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.08 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.08 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.08 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.00 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.00 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.00 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.00 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.00 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.00 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.00 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.00 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.00 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.45 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.45 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.45 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.45 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.45 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.45 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.45 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.45 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.45 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.45 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.45 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 1.00 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 1.00 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 1.00 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 1.00 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 1.00 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 1.00 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.29 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.29 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.29 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.29 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.29 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.29 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.29 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.29 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.29 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.29 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.29 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.29 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.09 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.09 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.09 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.09 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.09 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.09 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.09 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.05 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.05 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.05 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.05 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.05 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.05 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.05 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.25 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.25 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.25 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.25 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.25 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.25 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.25 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.25 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.25 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.09 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.09 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.09 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.09 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.09 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.09 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.09 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.05 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.05 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.05 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.05 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.05 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.05 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.05 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.05 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.05 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.02 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.02 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.02 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.02 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.02 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.02 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.02 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.07 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.07 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.07 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.07 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.07 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.07 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.07 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.02 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.02 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.02 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.02 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.02 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.02 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.02 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.05 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.05 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.05 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.05 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.05 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.05 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.05 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.05 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.06 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.06 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.06 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.06 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.06 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.06 SYST O +END diff --git a/scripts/vispdb/nDsbD_sc-torsions_kss.pdb b/scripts/vispdb/nDsbD_sc-torsions_kss.pdb new file mode 100755 index 00000000..cac04c91 --- /dev/null +++ b/scripts/vispdb/nDsbD_sc-torsions_kss.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.00 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.00 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.00 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.00 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.00 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.04 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.04 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.04 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.04 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.04 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.04 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.04 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.04 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.03 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.03 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.03 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.03 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.03 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.03 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.03 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.03 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.03 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.00 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.00 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.00 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.00 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.00 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.14 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.14 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.14 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.14 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.14 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.14 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.14 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.14 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.14 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.14 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.14 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.00 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.00 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.00 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.00 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.00 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.17 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.17 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.17 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.17 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.17 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.17 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.17 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.17 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.17 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.17 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.17 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.01 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.01 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.01 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.01 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.01 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.01 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.01 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.01 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.03 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.03 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.03 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.03 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.03 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.03 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.03 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.03 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.03 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.03 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.03 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.02 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.02 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.02 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.02 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.02 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.02 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.02 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.02 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.02 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.03 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.03 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.03 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.03 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.03 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.03 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.03 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.03 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.03 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.01 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.01 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.01 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.01 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.01 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.01 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.01 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.01 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.09 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.09 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.09 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.09 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.09 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.09 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.09 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.09 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.09 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.07 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.07 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.07 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.07 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.07 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.07 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.07 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.07 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.07 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.07 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.02 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.02 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.02 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.02 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.02 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.02 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.02 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.02 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.01 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.01 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.01 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.01 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.01 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.01 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.01 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.01 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.04 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.04 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.04 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.04 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.04 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.04 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.04 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.04 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.02 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.02 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.02 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.02 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.02 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.02 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.02 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.02 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.01 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.01 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.01 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.01 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.01 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.01 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.01 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.04 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.04 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.04 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.04 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.04 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.04 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.04 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.04 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.04 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.04 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.04 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.04 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.04 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.04 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.04 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.04 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.04 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.04 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.04 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.04 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.04 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.04 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.04 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.05 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.05 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.05 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.05 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.05 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.05 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.05 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.05 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.05 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.05 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.05 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.05 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.05 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.05 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.05 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.05 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.05 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.06 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.06 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.06 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.06 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.06 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.06 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.06 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.06 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.00 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.00 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.00 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.00 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.11 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.11 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.11 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.11 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.11 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.11 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.11 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.11 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.11 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.11 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.11 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.11 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.09 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.09 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.09 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.09 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.09 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.09 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.09 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.09 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.09 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.09 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.09 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.09 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.15 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.15 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.15 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.15 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.15 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.15 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.15 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.15 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.26 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.26 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.26 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.26 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.26 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.26 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.26 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.26 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.26 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.26 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.26 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.26 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.03 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.03 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.03 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.03 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.03 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.03 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.03 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.03 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.03 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.03 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.03 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.03 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.03 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.03 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.03 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.03 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.03 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.03 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.03 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.03 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.16 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.16 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.16 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.16 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.16 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.16 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.16 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.16 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.16 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.05 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.05 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.05 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.05 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.05 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.05 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.05 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.05 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.06 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.06 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.06 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.06 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.06 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.06 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.06 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.06 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.06 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.06 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.06 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.06 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.06 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.06 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.06 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.06 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.06 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.06 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.06 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.03 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.03 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.03 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.03 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.03 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.03 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.03 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.01 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.01 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.01 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.01 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.01 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.01 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.01 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.04 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.04 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.04 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.04 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.04 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.04 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.04 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.04 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.04 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.03 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.03 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.03 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.03 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.03 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.03 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.03 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.03 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.03 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.03 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.00 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.00 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.00 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.00 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.00 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.02 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.02 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.02 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.02 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.02 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.02 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.02 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.02 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.02 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.03 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.03 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.03 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.03 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.03 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.03 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.03 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.03 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.00 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.00 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.00 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.00 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.00 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.02 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.02 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.02 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.02 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.02 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.02 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.02 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.02 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.07 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.07 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.07 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.07 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.07 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.07 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.07 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.04 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.04 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.04 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.04 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.04 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.04 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.04 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.04 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.04 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.03 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.03 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.03 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.03 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.03 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.03 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.03 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.03 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.01 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.01 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.01 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.01 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.01 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.01 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.01 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.04 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.04 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.04 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.04 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.04 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.04 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.04 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.04 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.04 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.00 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.00 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.00 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.00 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.01 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.01 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.01 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.01 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.01 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.01 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.01 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.13 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.13 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.13 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.13 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.13 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.13 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.13 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.13 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.13 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.13 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.13 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.13 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.13 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.13 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.06 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.06 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.06 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.06 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.06 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.06 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.06 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.06 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.06 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.06 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.03 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.03 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.03 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.03 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.03 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.03 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.03 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.03 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.03 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.31 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.31 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.31 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.31 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.31 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.31 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.31 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.31 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.27 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.27 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.27 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.27 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.27 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.27 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.27 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.27 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.27 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.44 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.44 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.44 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.44 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.44 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.44 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.44 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.44 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.44 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.44 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.44 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.47 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.47 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.47 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.47 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.47 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.47 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.47 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.47 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.47 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.47 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.47 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.47 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.00 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.00 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.00 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.00 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.05 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.05 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.05 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.05 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.05 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.05 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.05 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.05 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.05 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.34 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.34 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.34 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.34 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.34 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.34 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.07 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.07 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.07 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.07 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.07 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.07 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.07 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.07 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.07 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.08 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.08 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.08 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.08 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.08 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.08 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.08 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.08 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.06 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.06 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.06 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.06 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.06 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.06 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.06 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.06 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.06 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.06 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.06 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.06 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.03 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.03 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.03 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.03 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.03 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.03 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.03 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.03 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.03 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.03 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.03 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.06 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.06 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.06 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.06 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.06 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.06 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.06 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.06 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.08 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.08 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.08 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.08 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.08 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.08 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.08 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.08 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.08 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.08 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.08 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.02 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.02 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.02 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.02 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.02 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.02 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.02 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.02 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.09 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.09 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.09 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.09 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.09 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.09 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.09 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.02 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.02 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.02 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.02 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.02 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.02 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.02 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.02 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.02 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.02 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.02 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.02 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.02 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.02 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.02 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.01 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.01 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.01 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.01 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.01 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.01 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.01 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.02 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.02 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.02 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.02 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.02 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.02 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.02 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.09 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.09 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.09 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.09 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.09 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.09 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.09 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.09 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.02 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.02 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.02 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.02 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.02 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.02 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.02 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.02 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.05 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.05 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.05 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.05 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.05 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.05 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.05 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.05 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.05 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.00 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.00 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.00 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.00 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.00 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.06 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.06 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.06 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.06 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.06 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.06 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.00 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.00 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.00 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.00 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.00 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.00 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.00 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.00 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.00 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.00 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.00 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.00 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.00 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.00 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.03 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.03 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.03 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.03 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.03 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.03 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.03 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.02 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.02 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.02 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.02 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.02 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.02 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.02 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.02 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.01 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.01 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.01 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.01 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.01 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.01 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.01 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.02 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.02 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.02 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.02 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.02 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.02 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.02 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.18 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.18 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.18 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.18 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.18 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.18 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.18 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.06 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.06 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.06 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.06 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.06 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.06 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.06 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.06 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.06 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.06 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.06 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.06 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.18 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.18 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.18 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.18 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.18 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.18 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.18 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.18 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.18 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.00 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.00 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.00 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.00 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.85 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.85 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.85 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.85 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.85 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.85 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.00 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.00 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.00 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.00 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.00 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.09 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.09 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.09 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.09 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.09 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.09 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.09 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.09 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.00 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.00 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.00 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.00 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.00 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.00 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.00 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.00 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.00 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.46 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.46 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.46 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.46 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.46 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.46 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.46 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.46 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.46 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.46 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.46 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 0.89 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 0.89 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 0.89 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 0.89 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 0.89 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 0.89 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.34 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.34 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.34 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.34 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.34 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.34 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.34 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.34 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.34 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.34 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.34 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.34 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.10 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.10 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.10 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.10 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.10 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.10 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.10 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.05 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.05 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.05 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.05 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.05 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.05 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.05 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.29 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.29 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.29 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.29 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.29 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.29 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.29 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.29 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.29 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.05 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.05 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.05 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.05 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.05 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.05 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.05 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.05 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.05 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.05 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.05 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.05 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.05 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.05 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.05 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.05 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.01 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.01 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.01 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.01 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.01 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.01 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.01 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.01 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.01 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.01 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.01 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.01 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.01 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.01 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.02 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.02 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.02 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.02 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.02 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.02 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.02 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.02 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.02 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.02 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.02 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.02 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.02 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.02 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.02 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.03 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.03 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.03 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.03 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.03 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.03 SYST O +END diff --git a/scripts/vispdb/nDsbD_sc-torsions_ssi.pdb b/scripts/vispdb/nDsbD_sc-torsions_ssi.pdb new file mode 100755 index 00000000..5b4b403a --- /dev/null +++ b/scripts/vispdb/nDsbD_sc-torsions_ssi.pdb @@ -0,0 +1,868 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 83.478 83.478 83.478 60.00 60.00 90.00 P 1 1 +ATOM 1 N ALA M 14 67.150 51.930 36.860 1.00 0.00 SYST N +ATOM 2 CA ALA M 14 66.460 53.150 36.360 1.00 0.00 SYST C +ATOM 3 CB ALA M 14 67.410 54.270 36.720 1.00 0.00 SYST C +ATOM 4 C ALA M 14 66.130 53.130 34.800 1.00 0.00 SYST C +ATOM 5 O ALA M 14 65.060 53.710 34.410 1.00 0.00 SYST O +ATOM 6 N ASP M 15 66.870 52.430 33.970 1.00 0.01 SYST N +ATOM 7 CA ASP M 15 66.580 52.050 32.560 1.00 0.01 SYST C +ATOM 8 CB ASP M 15 67.790 51.560 31.750 1.00 0.01 SYST C +ATOM 9 CG ASP M 15 68.880 52.510 31.800 1.00 0.01 SYST C +ATOM 10 OD1 ASP M 15 68.880 53.520 31.060 1.00 0.01 SYST O +ATOM 11 OD2 ASP M 15 69.790 52.310 32.610 1.00 0.01 SYST O +ATOM 12 C ASP M 15 65.490 51.080 32.350 1.00 0.01 SYST C +ATOM 13 O ASP M 15 64.870 50.960 31.340 1.00 0.01 SYST O +ATOM 14 N GLN M 16 65.140 50.260 33.330 1.00 0.00 SYST N +ATOM 15 CA GLN M 16 64.130 49.240 33.160 1.00 0.00 SYST C +ATOM 16 CB GLN M 16 64.380 48.020 34.020 1.00 0.00 SYST C +ATOM 17 CG GLN M 16 65.540 47.230 33.400 1.00 0.00 SYST C +ATOM 18 CD GLN M 16 65.850 46.070 34.320 1.00 0.00 SYST C +ATOM 19 OE1 GLN M 16 65.110 45.730 35.250 1.00 0.00 SYST O +ATOM 20 NE2 GLN M 16 66.990 45.390 33.990 1.00 0.00 SYST N +ATOM 21 C GLN M 16 62.850 49.890 33.570 1.00 0.00 SYST C +ATOM 22 O GLN M 16 61.800 49.620 33.110 1.00 0.00 SYST O +ATOM 23 N ALA M 17 62.900 50.880 34.550 1.00 0.00 SYST N +ATOM 24 CA ALA M 17 61.870 51.730 35.090 1.00 0.00 SYST C +ATOM 25 CB ALA M 17 62.420 52.620 36.260 1.00 0.00 SYST C +ATOM 26 C ALA M 17 61.480 52.750 34.090 1.00 0.00 SYST C +ATOM 27 O ALA M 17 60.290 52.830 33.760 1.00 0.00 SYST O +ATOM 28 N PHE M 18 62.450 53.500 33.480 1.00 0.00 SYST N +ATOM 29 CA PHE M 18 62.250 54.440 32.410 1.00 0.00 SYST C +ATOM 30 CB PHE M 18 62.610 55.940 32.850 1.00 0.00 SYST C +ATOM 31 CG PHE M 18 61.990 56.150 34.140 1.00 0.00 SYST C +ATOM 32 CD1 PHE M 18 60.660 55.990 34.360 1.00 0.00 SYST C +ATOM 33 CE1 PHE M 18 60.120 55.970 35.660 1.00 0.00 SYST C +ATOM 34 CZ PHE M 18 60.990 56.190 36.800 1.00 0.00 SYST C +ATOM 35 CD2 PHE M 18 62.830 56.190 35.260 1.00 0.00 SYST C +ATOM 36 CE2 PHE M 18 62.380 56.240 36.570 1.00 0.00 SYST C +ATOM 37 C PHE M 18 63.130 54.030 31.290 1.00 0.00 SYST C +ATOM 38 O PHE M 18 64.320 54.310 31.330 1.00 0.00 SYST O +ATOM 39 N ALA M 19 62.610 53.420 30.220 1.00 0.00 SYST N +ATOM 40 CA ALA M 19 63.500 53.140 29.080 1.00 0.00 SYST C +ATOM 41 CB ALA M 19 62.990 51.900 28.400 1.00 0.00 SYST C +ATOM 42 C ALA M 19 63.460 54.310 28.080 1.00 0.00 SYST C +ATOM 43 O ALA M 19 62.560 54.520 27.290 1.00 0.00 SYST O +ATOM 44 N PHE M 20 64.490 55.150 28.180 1.00 0.09 SYST N +ATOM 45 CA PHE M 20 64.890 56.140 27.160 1.00 0.09 SYST C +ATOM 46 CB PHE M 20 66.080 57.090 27.750 1.00 0.09 SYST C +ATOM 47 CG PHE M 20 66.370 58.330 26.920 1.00 0.09 SYST C +ATOM 48 CD1 PHE M 20 65.360 59.320 26.660 1.00 0.09 SYST C +ATOM 49 CE1 PHE M 20 65.610 60.320 25.740 1.00 0.09 SYST C +ATOM 50 CZ PHE M 20 66.840 60.380 25.070 1.00 0.09 SYST C +ATOM 51 CD2 PHE M 20 67.530 58.370 26.190 1.00 0.09 SYST C +ATOM 52 CE2 PHE M 20 67.820 59.420 25.270 1.00 0.09 SYST C +ATOM 53 C PHE M 20 65.340 55.590 25.830 1.00 0.09 SYST C +ATOM 54 O PHE M 20 66.270 54.790 25.730 1.00 0.09 SYST O +ATOM 55 N ASP M 21 64.760 56.100 24.720 1.00 0.00 SYST N +ATOM 56 CA ASP M 21 65.250 55.860 23.370 1.00 0.00 SYST C +ATOM 57 CB ASP M 21 64.670 54.620 22.770 1.00 0.00 SYST C +ATOM 58 CG ASP M 21 65.700 53.740 22.100 1.00 0.00 SYST C +ATOM 59 OD1 ASP M 21 66.400 54.270 21.150 1.00 0.00 SYST O +ATOM 60 OD2 ASP M 21 65.760 52.530 22.420 1.00 0.00 SYST O +ATOM 61 C ASP M 21 64.930 57.120 22.570 1.00 0.00 SYST C +ATOM 62 O ASP M 21 64.240 57.990 23.040 1.00 0.00 SYST O +ATOM 63 N PHE M 22 65.420 57.270 21.340 1.00 0.02 SYST N +ATOM 64 CA PHE M 22 65.200 58.430 20.440 1.00 0.02 SYST C +ATOM 65 CB PHE M 22 66.340 59.570 20.570 1.00 0.02 SYST C +ATOM 66 CG PHE M 22 67.740 58.930 20.480 1.00 0.02 SYST C +ATOM 67 CD1 PHE M 22 68.310 58.350 21.670 1.00 0.02 SYST C +ATOM 68 CE1 PHE M 22 69.600 57.780 21.660 1.00 0.02 SYST C +ATOM 69 CZ PHE M 22 70.340 58.010 20.450 1.00 0.02 SYST C +ATOM 70 CD2 PHE M 22 68.420 58.920 19.250 1.00 0.02 SYST C +ATOM 71 CE2 PHE M 22 69.730 58.440 19.260 1.00 0.02 SYST C +ATOM 72 C PHE M 22 65.180 57.960 19.010 1.00 0.02 SYST C +ATOM 73 O PHE M 22 65.790 56.940 18.640 1.00 0.02 SYST O +ATOM 74 N GLN M 23 64.440 58.790 18.200 1.00 0.00 SYST N +ATOM 75 CA GLN M 23 64.310 58.610 16.780 1.00 0.00 SYST C +ATOM 76 CB GLN M 23 63.040 57.840 16.380 1.00 0.00 SYST C +ATOM 77 CG GLN M 23 62.700 56.450 17.090 1.00 0.00 SYST C +ATOM 78 CD GLN M 23 62.250 56.510 18.590 1.00 0.00 SYST C +ATOM 79 OE1 GLN M 23 62.780 55.690 19.400 1.00 0.00 SYST O +ATOM 80 NE2 GLN M 23 61.340 57.440 18.900 1.00 0.00 SYST N +ATOM 81 C GLN M 23 64.440 59.890 16.040 1.00 0.00 SYST C +ATOM 82 O GLN M 23 64.130 60.940 16.600 1.00 0.00 SYST O +ATOM 83 N GLN M 24 65.160 59.910 14.900 1.00 0.01 SYST N +ATOM 84 CA GLN M 24 65.520 61.180 14.250 1.00 0.01 SYST C +ATOM 85 CB GLN M 24 66.990 61.760 14.420 1.00 0.01 SYST C +ATOM 86 CG GLN M 24 67.200 63.110 13.620 1.00 0.01 SYST C +ATOM 87 CD GLN M 24 68.530 63.820 13.970 1.00 0.01 SYST C +ATOM 88 OE1 GLN M 24 69.230 63.390 14.880 1.00 0.01 SYST O +ATOM 89 NE2 GLN M 24 68.950 64.800 13.160 1.00 0.01 SYST N +ATOM 90 C GLN M 24 65.360 60.970 12.770 1.00 0.01 SYST C +ATOM 91 O GLN M 24 65.970 60.050 12.180 1.00 0.01 SYST O +ATOM 92 N ASN M 25 64.460 61.790 12.130 1.00 0.00 SYST N +ATOM 93 CA ASN M 25 64.540 61.920 10.670 1.00 0.00 SYST C +ATOM 94 CB ASN M 25 63.390 61.140 9.920 1.00 0.00 SYST C +ATOM 95 CG ASN M 25 63.610 61.180 8.390 1.00 0.00 SYST C +ATOM 96 OD1 ASN M 25 63.080 62.000 7.650 1.00 0.00 SYST O +ATOM 97 ND2 ASN M 25 64.450 60.220 7.950 1.00 0.00 SYST N +ATOM 98 C ASN M 25 64.700 63.420 10.350 1.00 0.00 SYST C +ATOM 99 O ASN M 25 63.770 64.110 10.710 1.00 0.00 SYST O +ATOM 100 N GLN M 26 65.910 63.830 9.820 1.00 0.01 SYST N +ATOM 101 CA GLN M 26 66.280 65.240 9.570 1.00 0.01 SYST C +ATOM 102 CB GLN M 26 66.160 65.620 8.050 1.00 0.01 SYST C +ATOM 103 CG GLN M 26 66.820 64.540 7.170 1.00 0.01 SYST C +ATOM 104 CD GLN M 26 67.610 65.200 6.060 1.00 0.01 SYST C +ATOM 105 OE1 GLN M 26 67.300 65.090 4.890 1.00 0.01 SYST O +ATOM 106 NE2 GLN M 26 68.720 65.880 6.370 1.00 0.01 SYST N +ATOM 107 C GLN M 26 65.890 66.290 10.560 1.00 0.01 SYST C +ATOM 108 O GLN M 26 66.300 66.260 11.710 1.00 0.01 SYST O +ATOM 109 N HIS M 27 65.000 67.210 10.200 1.00 0.01 SYST N +ATOM 110 CA HIS M 27 64.690 68.280 11.070 1.00 0.01 SYST C +ATOM 111 CB HIS M 27 63.890 69.500 10.470 1.00 0.01 SYST C +ATOM 112 CD2 HIS M 27 64.930 69.720 8.110 1.00 0.01 SYST C +ATOM 113 CG HIS M 27 64.730 70.190 9.380 1.00 0.01 SYST C +ATOM 114 NE2 HIS M 27 65.910 70.520 7.550 1.00 0.01 SYST N +ATOM 115 ND1 HIS M 27 65.610 71.220 9.600 1.00 0.01 SYST N +ATOM 116 CE1 HIS M 27 66.270 71.460 8.470 1.00 0.01 SYST C +ATOM 117 C HIS M 27 63.860 67.880 12.280 1.00 0.01 SYST C +ATOM 118 O HIS M 27 63.920 68.560 13.260 1.00 0.01 SYST O +ATOM 119 N ASP M 28 63.170 66.670 12.280 1.00 0.00 SYST N +ATOM 120 CA ASP M 28 62.340 66.210 13.360 1.00 0.00 SYST C +ATOM 121 CB ASP M 28 60.980 65.600 12.790 1.00 0.00 SYST C +ATOM 122 CG ASP M 28 60.170 66.560 11.950 1.00 0.00 SYST C +ATOM 123 OD1 ASP M 28 59.780 67.630 12.450 1.00 0.00 SYST O +ATOM 124 OD2 ASP M 28 59.940 66.340 10.720 1.00 0.00 SYST O +ATOM 125 C ASP M 28 62.990 65.160 14.290 1.00 0.00 SYST C +ATOM 126 O ASP M 28 63.260 64.030 13.940 1.00 0.00 SYST O +ATOM 127 N LEU M 29 63.170 65.480 15.570 1.00 0.00 SYST N +ATOM 128 CA LEU M 29 63.530 64.500 16.560 1.00 0.00 SYST C +ATOM 129 CB LEU M 29 64.740 65.100 17.410 1.00 0.00 SYST C +ATOM 130 CG LEU M 29 65.330 64.300 18.490 1.00 0.00 SYST C +ATOM 131 CD1 LEU M 29 66.260 63.160 18.110 1.00 0.00 SYST C +ATOM 132 CD2 LEU M 29 66.080 65.390 19.290 1.00 0.00 SYST C +ATOM 133 C LEU M 29 62.420 64.060 17.490 1.00 0.00 SYST C +ATOM 134 O LEU M 29 61.550 64.860 17.910 1.00 0.00 SYST O +ATOM 135 N ASN M 30 62.320 62.720 17.890 1.00 0.01 SYST N +ATOM 136 CA ASN M 30 61.280 62.250 18.730 1.00 0.01 SYST C +ATOM 137 CB ASN M 30 60.180 61.490 17.880 1.00 0.01 SYST C +ATOM 138 CG ASN M 30 59.030 61.050 18.730 1.00 0.01 SYST C +ATOM 139 OD1 ASN M 30 58.010 61.690 18.790 1.00 0.01 SYST O +ATOM 140 ND2 ASN M 30 59.090 59.920 19.410 1.00 0.01 SYST N +ATOM 141 C ASN M 30 61.960 61.420 19.890 1.00 0.01 SYST C +ATOM 142 O ASN M 30 62.470 60.360 19.690 1.00 0.01 SYST O +ATOM 143 N LEU M 31 61.790 61.960 21.150 1.00 0.00 SYST N +ATOM 144 CA LEU M 31 62.280 61.370 22.310 1.00 0.00 SYST C +ATOM 145 CB LEU M 31 62.910 62.390 23.290 1.00 0.00 SYST C +ATOM 146 CG LEU M 31 63.820 63.520 22.680 1.00 0.00 SYST C +ATOM 147 CD1 LEU M 31 64.050 64.630 23.670 1.00 0.00 SYST C +ATOM 148 CD2 LEU M 31 65.170 62.840 22.190 1.00 0.00 SYST C +ATOM 149 C LEU M 31 61.180 60.680 23.000 1.00 0.00 SYST C +ATOM 150 O LEU M 31 60.150 61.360 23.190 1.00 0.00 SYST O +ATOM 151 N THR M 32 61.390 59.400 23.280 1.00 0.00 SYST N +ATOM 152 CA THR M 32 60.390 58.610 23.870 1.00 0.00 SYST C +ATOM 153 CB THR M 32 59.990 57.460 22.950 1.00 0.00 SYST C +ATOM 154 OG1 THR M 32 59.610 57.850 21.580 1.00 0.00 SYST O +ATOM 155 CG2 THR M 32 58.880 56.680 23.580 1.00 0.00 SYST C +ATOM 156 C THR M 32 60.940 57.950 25.170 1.00 0.00 SYST C +ATOM 157 O THR M 32 61.970 57.250 25.320 1.00 0.00 SYST O +ATOM 158 N TRP M 33 60.090 58.080 26.200 1.00 0.00 SYST N +ATOM 159 CA TRP M 33 60.230 57.370 27.470 1.00 0.00 SYST C +ATOM 160 CB TRP M 33 60.180 58.380 28.640 1.00 0.00 SYST C +ATOM 161 CG TRP M 33 61.430 59.190 28.800 1.00 0.00 SYST C +ATOM 162 CD1 TRP M 33 62.480 59.050 29.680 1.00 0.00 SYST C +ATOM 163 NE1 TRP M 33 63.390 60.090 29.550 1.00 0.00 SYST N +ATOM 164 CE2 TRP M 33 62.910 60.990 28.630 1.00 0.00 SYST C +ATOM 165 CD2 TRP M 33 61.650 60.520 28.190 1.00 0.00 SYST C +ATOM 166 CE3 TRP M 33 60.940 61.220 27.310 1.00 0.00 SYST C +ATOM 167 CZ3 TRP M 33 61.470 62.420 26.750 1.00 0.00 SYST C +ATOM 168 CZ2 TRP M 33 63.380 62.230 28.290 1.00 0.00 SYST C +ATOM 169 CH2 TRP M 33 62.720 62.890 27.250 1.00 0.00 SYST C +ATOM 170 C TRP M 33 59.140 56.360 27.640 1.00 0.00 SYST C +ATOM 171 O TRP M 33 57.980 56.770 27.710 1.00 0.00 SYST O +ATOM 172 N GLN M 34 59.460 55.040 27.870 1.00 0.01 SYST N +ATOM 173 CA GLN M 34 58.600 53.930 28.270 1.00 0.01 SYST C +ATOM 174 CB GLN M 34 58.860 52.680 27.440 1.00 0.01 SYST C +ATOM 175 CG GLN M 34 58.440 52.890 25.990 1.00 0.01 SYST C +ATOM 176 CD GLN M 34 58.640 51.570 25.180 1.00 0.01 SYST C +ATOM 177 OE1 GLN M 34 57.770 50.710 25.290 1.00 0.01 SYST O +ATOM 178 NE2 GLN M 34 59.580 51.510 24.280 1.00 0.01 SYST N +ATOM 179 C GLN M 34 58.620 53.770 29.820 1.00 0.01 SYST C +ATOM 180 O GLN M 34 59.530 53.360 30.520 1.00 0.01 SYST O +ATOM 181 N ILE M 35 57.530 54.150 30.480 1.00 0.00 SYST N +ATOM 182 CA ILE M 35 57.380 54.330 31.910 1.00 0.00 SYST C +ATOM 183 CB ILE M 35 56.610 55.600 32.360 1.00 0.00 SYST C +ATOM 184 CG2 ILE M 35 56.680 55.790 33.890 1.00 0.00 SYST C +ATOM 185 CG1 ILE M 35 57.210 56.780 31.590 1.00 0.00 SYST C +ATOM 186 CD ILE M 35 56.470 58.100 31.670 1.00 0.00 SYST C +ATOM 187 C ILE M 35 56.670 53.140 32.440 1.00 0.00 SYST C +ATOM 188 O ILE M 35 55.440 52.900 32.130 1.00 0.00 SYST O +ATOM 189 N LYS M 36 57.340 52.320 33.260 1.00 0.01 SYST N +ATOM 190 CA LYS M 36 56.850 51.120 33.790 1.00 0.01 SYST C +ATOM 191 CB LYS M 36 58.130 50.490 34.440 1.00 0.01 SYST C +ATOM 192 CG LYS M 36 57.850 49.040 34.940 1.00 0.01 SYST C +ATOM 193 CD LYS M 36 59.130 48.350 35.470 1.00 0.01 SYST C +ATOM 194 CE LYS M 36 59.130 46.830 35.670 1.00 0.01 SYST C +ATOM 195 NZ LYS M 36 57.960 46.270 36.260 1.00 0.01 SYST N +ATOM 196 C LYS M 36 55.660 51.260 34.720 1.00 0.01 SYST C +ATOM 197 O LYS M 36 55.380 52.330 35.190 1.00 0.01 SYST O +ATOM 198 N ASP M 37 54.870 50.220 34.910 1.00 0.01 SYST N +ATOM 199 CA ASP M 37 53.780 50.210 35.860 1.00 0.01 SYST C +ATOM 200 CB ASP M 37 52.930 48.930 35.730 1.00 0.01 SYST C +ATOM 201 CG ASP M 37 51.470 49.240 36.020 1.00 0.01 SYST C +ATOM 202 OD1 ASP M 37 51.100 49.980 36.970 1.00 0.01 SYST O +ATOM 203 OD2 ASP M 37 50.620 48.800 35.180 1.00 0.01 SYST O +ATOM 204 C ASP M 37 54.360 50.370 37.390 1.00 0.01 SYST C +ATOM 205 O ASP M 37 55.290 49.680 37.820 1.00 0.01 SYST O +ATOM 206 N GLY M 38 53.720 51.300 38.090 1.00 0.00 SYST N +ATOM 207 CA GLY M 38 54.130 51.650 39.440 1.00 0.00 SYST C +ATOM 208 C GLY M 38 55.220 52.680 39.570 1.00 0.00 SYST C +ATOM 209 O GLY M 38 55.760 52.760 40.640 1.00 0.00 SYST O +ATOM 210 N TYR M 39 55.510 53.460 38.490 1.00 0.04 SYST N +ATOM 211 CA TYR M 39 56.600 54.390 38.440 1.00 0.04 SYST C +ATOM 212 CB TYR M 39 57.860 53.820 37.750 1.00 0.04 SYST C +ATOM 213 CG TYR M 39 58.370 52.570 38.310 1.00 0.04 SYST C +ATOM 214 CD1 TYR M 39 57.870 51.350 37.930 1.00 0.04 SYST C +ATOM 215 CE1 TYR M 39 58.380 50.130 38.380 1.00 0.04 SYST C +ATOM 216 CZ TYR M 39 59.360 50.080 39.350 1.00 0.04 SYST C +ATOM 217 OH TYR M 39 59.780 48.860 39.890 1.00 0.04 SYST O +ATOM 218 CD2 TYR M 39 59.400 52.560 39.290 1.00 0.04 SYST C +ATOM 219 CE2 TYR M 39 59.860 51.300 39.840 1.00 0.04 SYST C +ATOM 220 C TYR M 39 56.200 55.500 37.600 1.00 0.04 SYST C +ATOM 221 O TYR M 39 55.320 55.430 36.770 1.00 0.04 SYST O +ATOM 222 N TYR M 40 56.840 56.600 37.810 1.00 0.00 SYST N +ATOM 223 CA TYR M 40 56.530 57.860 37.140 1.00 0.00 SYST C +ATOM 224 CB TYR M 40 55.290 58.580 37.890 1.00 0.00 SYST C +ATOM 225 CG TYR M 40 55.570 58.880 39.310 1.00 0.00 SYST C +ATOM 226 CD1 TYR M 40 56.260 60.000 39.710 1.00 0.00 SYST C +ATOM 227 CE1 TYR M 40 56.320 60.380 41.050 1.00 0.00 SYST C +ATOM 228 CZ TYR M 40 55.750 59.530 42.030 1.00 0.00 SYST C +ATOM 229 OH TYR M 40 55.780 59.960 43.370 1.00 0.00 SYST O +ATOM 230 CD2 TYR M 40 55.140 58.010 40.300 1.00 0.00 SYST C +ATOM 231 CE2 TYR M 40 55.320 58.250 41.660 1.00 0.00 SYST C +ATOM 232 C TYR M 40 57.730 58.770 37.000 1.00 0.00 SYST C +ATOM 233 O TYR M 40 58.770 58.490 37.550 1.00 0.00 SYST O +ATOM 234 N LEU M 41 57.590 59.910 36.280 1.00 0.03 SYST N +ATOM 235 CA LEU M 41 58.500 60.970 35.980 1.00 0.03 SYST C +ATOM 236 CB LEU M 41 58.690 61.160 34.420 1.00 0.03 SYST C +ATOM 237 CG LEU M 41 59.430 59.980 33.670 1.00 0.03 SYST C +ATOM 238 CD1 LEU M 41 59.630 60.370 32.240 1.00 0.03 SYST C +ATOM 239 CD2 LEU M 41 60.780 59.770 34.290 1.00 0.03 SYST C +ATOM 240 C LEU M 41 58.010 62.340 36.360 1.00 0.03 SYST C +ATOM 241 O LEU M 41 56.840 62.720 36.220 1.00 0.03 SYST O +ATOM 242 N TYR M 42 58.870 63.300 36.680 1.00 0.10 SYST N +ATOM 243 CA TYR M 42 58.500 64.670 37.030 1.00 0.10 SYST C +ATOM 244 CB TYR M 42 59.250 65.210 38.220 1.00 0.10 SYST C +ATOM 245 CG TYR M 42 59.030 64.500 39.570 1.00 0.10 SYST C +ATOM 246 CD1 TYR M 42 57.700 64.300 40.070 1.00 0.10 SYST C +ATOM 247 CE1 TYR M 42 57.570 63.820 41.430 1.00 0.10 SYST C +ATOM 248 CZ TYR M 42 58.670 63.530 42.150 1.00 0.10 SYST C +ATOM 249 OH TYR M 42 58.610 62.940 43.390 1.00 0.10 SYST O +ATOM 250 CD2 TYR M 42 60.160 64.100 40.300 1.00 0.10 SYST C +ATOM 251 CE2 TYR M 42 59.960 63.590 41.560 1.00 0.10 SYST C +ATOM 252 C TYR M 42 58.570 65.650 35.860 1.00 0.10 SYST C +ATOM 253 O TYR M 42 59.660 65.750 35.310 1.00 0.10 SYST O +ATOM 254 N ARG M 43 57.470 66.400 35.570 1.00 0.00 SYST N +ATOM 255 CA ARG M 43 57.520 67.300 34.410 1.00 0.00 SYST C +ATOM 256 CB ARG M 43 56.080 67.810 34.000 1.00 0.00 SYST C +ATOM 257 CG ARG M 43 56.020 68.910 32.910 1.00 0.00 SYST C +ATOM 258 CD ARG M 43 54.640 69.340 32.530 1.00 0.00 SYST C +ATOM 259 NE ARG M 43 54.780 70.510 31.650 1.00 0.00 SYST N +ATOM 260 CZ ARG M 43 53.690 71.100 31.140 1.00 0.00 SYST C +ATOM 261 NH1 ARG M 43 52.470 70.670 31.500 1.00 0.00 SYST N +ATOM 262 NH2 ARG M 43 53.780 72.050 30.260 1.00 0.00 SYST N +ATOM 263 C ARG M 43 58.450 68.420 34.610 1.00 0.00 SYST C +ATOM 264 O ARG M 43 59.110 68.850 33.700 1.00 0.00 SYST O +ATOM 265 N LYS M 44 58.670 68.860 35.850 1.00 0.00 SYST N +ATOM 266 CA LYS M 44 59.480 70.050 36.120 1.00 0.00 SYST C +ATOM 267 CB LYS M 44 58.920 70.810 37.310 1.00 0.00 SYST C +ATOM 268 CG LYS M 44 57.390 70.950 37.270 1.00 0.00 SYST C +ATOM 269 CD LYS M 44 56.800 71.840 36.150 1.00 0.00 SYST C +ATOM 270 CE LYS M 44 55.270 71.920 36.290 1.00 0.00 SYST C +ATOM 271 NZ LYS M 44 54.530 72.290 35.050 1.00 0.00 SYST N +ATOM 272 C LYS M 44 61.010 69.700 36.320 1.00 0.00 SYST C +ATOM 273 O LYS M 44 61.860 70.450 36.760 1.00 0.00 SYST O +ATOM 274 N GLN M 45 61.400 68.440 36.070 1.00 0.01 SYST N +ATOM 275 CA GLN M 45 62.760 67.940 36.190 1.00 0.01 SYST C +ATOM 276 CB GLN M 45 62.820 66.710 37.110 1.00 0.01 SYST C +ATOM 277 CG GLN M 45 62.480 66.910 38.590 1.00 0.01 SYST C +ATOM 278 CD GLN M 45 63.610 67.720 39.300 1.00 0.01 SYST C +ATOM 279 OE1 GLN M 45 64.720 67.850 38.810 1.00 0.01 SYST O +ATOM 280 NE2 GLN M 45 63.330 68.190 40.570 1.00 0.01 SYST N +ATOM 281 C GLN M 45 63.300 67.660 34.840 1.00 0.01 SYST C +ATOM 282 O GLN M 45 64.480 67.410 34.700 1.00 0.01 SYST O +ATOM 283 N ILE M 46 62.420 67.680 33.750 1.00 0.00 SYST N +ATOM 284 CA ILE M 46 62.890 67.530 32.410 1.00 0.00 SYST C +ATOM 285 CB ILE M 46 61.880 67.130 31.370 1.00 0.00 SYST C +ATOM 286 CG2 ILE M 46 62.520 66.880 29.990 1.00 0.00 SYST C +ATOM 287 CG1 ILE M 46 61.080 65.870 31.910 1.00 0.00 SYST C +ATOM 288 CD ILE M 46 59.760 65.690 31.170 1.00 0.00 SYST C +ATOM 289 C ILE M 46 63.700 68.740 31.930 1.00 0.00 SYST C +ATOM 290 O ILE M 46 63.190 69.840 31.860 1.00 0.00 SYST O +ATOM 291 N ARG M 47 64.960 68.560 31.490 1.00 0.03 SYST N +ATOM 292 CA ARG M 47 65.850 69.640 31.140 1.00 0.03 SYST C +ATOM 293 CB ARG M 47 66.970 69.790 32.210 1.00 0.03 SYST C +ATOM 294 CG ARG M 47 66.340 70.360 33.470 1.00 0.03 SYST C +ATOM 295 CD ARG M 47 67.170 70.060 34.750 1.00 0.03 SYST C +ATOM 296 NE ARG M 47 68.590 70.300 34.380 1.00 0.03 SYST N +ATOM 297 CZ ARG M 47 69.630 69.850 35.050 1.00 0.03 SYST C +ATOM 298 NH1 ARG M 47 69.490 68.860 35.960 1.00 0.03 SYST N +ATOM 299 NH2 ARG M 47 70.820 70.340 34.730 1.00 0.03 SYST N +ATOM 300 C ARG M 47 66.420 69.190 29.790 1.00 0.03 SYST C +ATOM 301 O ARG M 47 67.020 68.120 29.690 1.00 0.03 SYST O +ATOM 302 N ILE M 48 66.350 69.940 28.710 1.00 0.00 SYST N +ATOM 303 CA ILE M 48 66.800 69.520 27.360 1.00 0.00 SYST C +ATOM 304 CB ILE M 48 65.540 69.400 26.450 1.00 0.00 SYST C +ATOM 305 CG2 ILE M 48 65.880 69.450 24.980 1.00 0.00 SYST C +ATOM 306 CG1 ILE M 48 64.820 68.090 26.850 1.00 0.00 SYST C +ATOM 307 CD ILE M 48 63.710 67.520 25.950 1.00 0.00 SYST C +ATOM 308 C ILE M 48 67.800 70.610 26.830 1.00 0.00 SYST C +ATOM 309 O ILE M 48 67.390 71.750 26.540 1.00 0.00 SYST O +ATOM 310 N THR M 49 69.060 70.200 26.640 1.00 0.00 SYST N +ATOM 311 CA THR M 49 70.050 71.220 26.260 1.00 0.00 SYST C +ATOM 312 CB THR M 49 71.050 71.440 27.410 1.00 0.00 SYST C +ATOM 313 OG1 THR M 49 70.420 71.670 28.660 1.00 0.00 SYST O +ATOM 314 CG2 THR M 49 71.890 72.640 27.180 1.00 0.00 SYST C +ATOM 315 C THR M 49 70.830 70.860 25.030 1.00 0.00 SYST C +ATOM 316 O THR M 49 71.440 69.800 24.940 1.00 0.00 SYST O +ATOM 317 N PRO M 50 70.940 71.790 24.060 1.00 0.00 SYST N +ATOM 318 CD PRO M 50 69.920 72.820 23.880 1.00 0.00 SYST C +ATOM 319 CA PRO M 50 71.630 71.430 22.800 1.00 0.00 SYST C +ATOM 320 CB PRO M 50 70.780 72.190 21.690 1.00 0.00 SYST C +ATOM 321 CG PRO M 50 70.140 73.320 22.470 1.00 0.00 SYST C +ATOM 322 C PRO M 50 73.010 71.890 22.750 1.00 0.00 SYST C +ATOM 323 O PRO M 50 73.190 73.120 22.840 1.00 0.00 SYST O +ATOM 324 N GLU M 51 74.010 71.030 22.520 1.00 0.00 SYST N +ATOM 325 CA GLU M 51 75.360 71.350 22.360 1.00 0.00 SYST C +ATOM 326 CB GLU M 51 76.240 70.430 23.150 1.00 0.00 SYST C +ATOM 327 CG GLU M 51 76.080 70.490 24.680 1.00 0.00 SYST C +ATOM 328 CD GLU M 51 74.970 69.590 25.200 1.00 0.00 SYST C +ATOM 329 OE1 GLU M 51 74.820 68.420 24.710 1.00 0.00 SYST O +ATOM 330 OE2 GLU M 51 74.230 70.100 26.110 1.00 0.00 SYST O +ATOM 331 C GLU M 51 75.620 71.330 20.830 1.00 0.00 SYST C +ATOM 332 O GLU M 51 75.510 70.300 20.150 1.00 0.00 SYST O +ATOM 333 N HIS M 52 75.880 72.520 20.230 1.00 0.00 SYST N +ATOM 334 CA HIS M 52 76.310 72.620 18.790 1.00 0.00 SYST C +ATOM 335 CB HIS M 52 77.600 71.860 18.420 1.00 0.00 SYST C +ATOM 336 CD2 HIS M 52 79.270 73.530 19.600 1.00 0.00 SYST C +ATOM 337 CG HIS M 52 78.790 72.300 19.390 1.00 0.00 SYST C +ATOM 338 NE2 HIS M 52 80.280 73.390 20.530 1.00 0.00 SYST N +ATOM 339 ND1 HIS M 52 79.530 71.400 20.090 1.00 0.00 SYST N +ATOM 340 CE1 HIS M 52 80.380 72.140 20.890 1.00 0.00 SYST C +ATOM 341 C HIS M 52 75.120 72.480 17.780 1.00 0.00 SYST C +ATOM 342 O HIS M 52 75.300 72.030 16.640 1.00 0.00 SYST O +ATOM 343 N ALA M 53 73.860 72.800 18.260 1.00 0.00 SYST N +ATOM 344 CA ALA M 53 72.640 72.540 17.540 1.00 0.00 SYST C +ATOM 345 CB ALA M 53 72.110 71.200 18.020 1.00 0.00 SYST C +ATOM 346 C ALA M 53 71.760 73.700 17.790 1.00 0.00 SYST C +ATOM 347 O ALA M 53 71.860 74.390 18.840 1.00 0.00 SYST O +ATOM 348 N LYS M 54 70.800 74.080 16.920 1.00 0.00 SYST N +ATOM 349 CA LYS M 54 69.830 75.090 17.190 1.00 0.00 SYST C +ATOM 350 CB LYS M 54 69.850 76.290 16.210 1.00 0.00 SYST C +ATOM 351 CG LYS M 54 71.250 76.960 16.200 1.00 0.00 SYST C +ATOM 352 CD LYS M 54 71.350 77.940 15.000 1.00 0.00 SYST C +ATOM 353 CE LYS M 54 72.670 78.730 14.930 1.00 0.00 SYST C +ATOM 354 NZ LYS M 54 72.810 79.510 13.650 1.00 0.00 SYST N +ATOM 355 C LYS M 54 68.450 74.320 17.190 1.00 0.00 SYST C +ATOM 356 O LYS M 54 68.260 73.660 16.230 1.00 0.00 SYST O +ATOM 357 N ILE M 55 67.640 74.420 18.260 1.00 0.00 SYST N +ATOM 358 CA ILE M 55 66.370 73.710 18.300 1.00 0.00 SYST C +ATOM 359 CB ILE M 55 66.380 72.650 19.430 1.00 0.00 SYST C +ATOM 360 CG2 ILE M 55 67.480 71.580 19.110 1.00 0.00 SYST C +ATOM 361 CG1 ILE M 55 66.420 73.220 20.830 1.00 0.00 SYST C +ATOM 362 CD ILE M 55 66.420 72.240 22.010 1.00 0.00 SYST C +ATOM 363 C ILE M 55 65.260 74.740 18.450 1.00 0.00 SYST C +ATOM 364 O ILE M 55 65.630 75.890 18.700 1.00 0.00 SYST O +ATOM 365 N ALA M 56 63.980 74.410 18.320 1.00 0.00 SYST N +ATOM 366 CA ALA M 56 62.890 75.230 18.600 1.00 0.00 SYST C +ATOM 367 CB ALA M 56 61.690 74.840 17.670 1.00 0.00 SYST C +ATOM 368 C ALA M 56 62.440 75.080 20.070 1.00 0.00 SYST C +ATOM 369 O ALA M 56 62.940 74.170 20.730 1.00 0.00 SYST O +ATOM 370 N ASP M 57 61.560 75.940 20.590 1.00 0.00 SYST N +ATOM 371 CA ASP M 57 60.930 75.910 21.960 1.00 0.00 SYST C +ATOM 372 CB ASP M 57 60.060 77.150 22.280 1.00 0.00 SYST C +ATOM 373 CG ASP M 57 60.890 78.380 22.360 1.00 0.00 SYST C +ATOM 374 OD1 ASP M 57 61.790 78.490 23.230 1.00 0.00 SYST O +ATOM 375 OD2 ASP M 57 60.710 79.300 21.550 1.00 0.00 SYST O +ATOM 376 C ASP M 57 60.230 74.600 22.090 1.00 0.00 SYST C +ATOM 377 O ASP M 57 59.270 74.350 21.380 1.00 0.00 SYST O +ATOM 378 N VAL M 58 60.790 73.840 23.020 1.00 0.01 SYST N +ATOM 379 CA VAL M 58 60.350 72.510 23.470 1.00 0.01 SYST C +ATOM 380 CB VAL M 58 61.490 71.730 24.160 1.00 0.01 SYST C +ATOM 381 CG1 VAL M 58 60.940 70.410 24.550 1.00 0.01 SYST C +ATOM 382 CG2 VAL M 58 62.730 71.600 23.310 1.00 0.01 SYST C +ATOM 383 C VAL M 58 59.210 72.710 24.440 1.00 0.01 SYST C +ATOM 384 O VAL M 58 59.390 73.460 25.420 1.00 0.01 SYST O +ATOM 385 N GLN M 59 58.080 72.190 24.000 1.00 0.00 SYST N +ATOM 386 CA GLN M 59 56.770 72.300 24.670 1.00 0.00 SYST C +ATOM 387 CB GLN M 59 55.530 72.690 23.820 1.00 0.00 SYST C +ATOM 388 CG GLN M 59 54.230 72.890 24.570 1.00 0.00 SYST C +ATOM 389 CD GLN M 59 54.360 73.780 25.790 1.00 0.00 SYST C +ATOM 390 OE1 GLN M 59 54.990 74.820 25.820 1.00 0.00 SYST O +ATOM 391 NE2 GLN M 59 53.540 73.460 26.810 1.00 0.00 SYST N +ATOM 392 C GLN M 59 56.530 70.970 25.390 1.00 0.00 SYST C +ATOM 393 O GLN M 59 56.250 69.970 24.710 1.00 0.00 SYST O +ATOM 394 N LEU M 60 56.580 70.880 26.760 1.00 0.00 SYST N +ATOM 395 CA LEU M 60 56.260 69.720 27.500 1.00 0.00 SYST C +ATOM 396 CB LEU M 60 56.820 69.720 28.940 1.00 0.00 SYST C +ATOM 397 CG LEU M 60 58.370 69.840 28.970 1.00 0.00 SYST C +ATOM 398 CD1 LEU M 60 58.800 70.050 30.370 1.00 0.00 SYST C +ATOM 399 CD2 LEU M 60 58.980 68.570 28.570 1.00 0.00 SYST C +ATOM 400 C LEU M 60 54.720 69.560 27.510 1.00 0.00 SYST C +ATOM 401 O LEU M 60 53.980 70.530 27.700 1.00 0.00 SYST O +ATOM 402 N PRO M 61 54.210 68.380 27.260 1.00 0.00 SYST N +ATOM 403 CD PRO M 61 54.970 67.200 26.900 1.00 0.00 SYST C +ATOM 404 CA PRO M 61 52.800 68.050 27.160 1.00 0.00 SYST C +ATOM 405 CB PRO M 61 52.670 66.610 26.710 1.00 0.00 SYST C +ATOM 406 CG PRO M 61 54.010 66.020 27.040 1.00 0.00 SYST C +ATOM 407 C PRO M 61 52.140 68.190 28.480 1.00 0.00 SYST C +ATOM 408 O PRO M 61 52.850 68.190 29.460 1.00 0.00 SYST O +ATOM 409 N GLN M 62 50.790 68.250 28.650 1.00 0.01 SYST N +ATOM 410 CA GLN M 62 50.080 68.300 29.950 1.00 0.01 SYST C +ATOM 411 CB GLN M 62 48.580 68.680 29.770 1.00 0.01 SYST C +ATOM 412 CG GLN M 62 47.650 68.710 30.940 1.00 0.01 SYST C +ATOM 413 CD GLN M 62 48.310 69.600 32.090 1.00 0.01 SYST C +ATOM 414 OE1 GLN M 62 48.590 70.810 32.030 1.00 0.01 SYST O +ATOM 415 NE2 GLN M 62 48.650 68.920 33.120 1.00 0.01 SYST N +ATOM 416 C GLN M 62 50.350 66.960 30.650 1.00 0.01 SYST C +ATOM 417 O GLN M 62 50.090 65.940 29.980 1.00 0.01 SYST O +ATOM 418 N GLY M 63 50.850 66.960 31.910 1.00 0.00 SYST N +ATOM 419 CA GLY M 63 50.760 65.690 32.640 1.00 0.00 SYST C +ATOM 420 C GLY M 63 49.500 65.300 33.320 1.00 0.00 SYST C +ATOM 421 O GLY M 63 48.390 65.700 32.960 1.00 0.00 SYST O +ATOM 422 N VAL M 64 49.660 64.550 34.360 1.00 0.00 SYST N +ATOM 423 CA VAL M 64 48.630 64.200 35.340 1.00 0.00 SYST C +ATOM 424 CB VAL M 64 48.350 62.690 35.440 1.00 0.00 SYST C +ATOM 425 CG1 VAL M 64 47.540 62.340 34.140 1.00 0.00 SYST C +ATOM 426 CG2 VAL M 64 49.700 61.910 35.570 1.00 0.00 SYST C +ATOM 427 C VAL M 64 49.190 64.670 36.680 1.00 0.00 SYST C +ATOM 428 O VAL M 64 50.330 65.070 36.870 1.00 0.00 SYST O +ATOM 429 N TRP M 65 48.340 64.830 37.730 1.00 0.02 SYST N +ATOM 430 CA TRP M 65 48.640 65.530 39.000 1.00 0.02 SYST C +ATOM 431 CB TRP M 65 47.790 66.750 39.440 1.00 0.02 SYST C +ATOM 432 CG TRP M 65 47.930 67.760 38.380 1.00 0.02 SYST C +ATOM 433 CD1 TRP M 65 47.140 68.020 37.300 1.00 0.02 SYST C +ATOM 434 NE1 TRP M 65 47.540 69.180 36.670 1.00 0.02 SYST N +ATOM 435 CE2 TRP M 65 48.550 69.770 37.400 1.00 0.02 SYST C +ATOM 436 CD2 TRP M 65 48.810 68.860 38.490 1.00 0.02 SYST C +ATOM 437 CE3 TRP M 65 49.800 69.200 39.450 1.00 0.02 SYST C +ATOM 438 CZ3 TRP M 65 50.480 70.430 39.250 1.00 0.02 SYST C +ATOM 439 CZ2 TRP M 65 49.270 70.960 37.280 1.00 0.02 SYST C +ATOM 440 CH2 TRP M 65 50.120 71.350 38.250 1.00 0.02 SYST C +ATOM 441 C TRP M 65 48.580 64.530 40.140 1.00 0.02 SYST C +ATOM 442 O TRP M 65 47.650 63.740 40.280 1.00 0.02 SYST O +ATOM 443 N HIS M 66 49.600 64.610 41.040 1.00 0.01 SYST N +ATOM 444 CA HIS M 66 49.870 63.560 42.000 1.00 0.01 SYST C +ATOM 445 CB HIS M 66 50.800 62.490 41.510 1.00 0.01 SYST C +ATOM 446 CD2 HIS M 66 50.690 60.230 42.940 1.00 0.01 SYST C +ATOM 447 CG HIS M 66 51.330 61.310 42.380 1.00 0.01 SYST C +ATOM 448 NE2 HIS M 66 51.650 59.550 43.730 1.00 0.01 SYST N +ATOM 449 ND1 HIS M 66 52.570 61.320 42.870 1.00 0.01 SYST N +ATOM 450 CE1 HIS M 66 52.730 60.270 43.690 1.00 0.01 SYST C +ATOM 451 C HIS M 66 50.460 64.110 43.280 1.00 0.01 SYST C +ATOM 452 O HIS M 66 51.280 65.020 43.200 1.00 0.01 SYST O +ATOM 453 N GLU M 67 50.220 63.430 44.420 1.00 0.00 SYST N +ATOM 454 CA GLU M 67 50.840 63.720 45.680 1.00 0.00 SYST C +ATOM 455 CB GLU M 67 49.770 63.760 46.840 1.00 0.00 SYST C +ATOM 456 CG GLU M 67 49.400 65.220 47.200 1.00 0.00 SYST C +ATOM 457 CD GLU M 67 50.270 65.700 48.280 1.00 0.00 SYST C +ATOM 458 OE1 GLU M 67 51.240 65.010 48.760 1.00 0.00 SYST O +ATOM 459 OE2 GLU M 67 49.980 66.860 48.760 1.00 0.00 SYST O +ATOM 460 C GLU M 67 51.860 62.690 46.050 1.00 0.00 SYST C +ATOM 461 O GLU M 67 51.630 61.500 46.030 1.00 0.00 SYST O +ATOM 462 N ASP M 68 53.070 63.230 46.420 1.00 0.20 SYST N +ATOM 463 CA ASP M 68 54.050 62.470 47.150 1.00 0.20 SYST C +ATOM 464 CB ASP M 68 55.180 61.840 46.260 1.00 0.20 SYST C +ATOM 465 CG ASP M 68 55.990 62.880 45.360 1.00 0.20 SYST C +ATOM 466 OD1 ASP M 68 56.480 63.870 45.920 1.00 0.20 SYST O +ATOM 467 OD2 ASP M 68 56.200 62.600 44.160 1.00 0.20 SYST O +ATOM 468 C ASP M 68 54.690 63.310 48.260 1.00 0.20 SYST C +ATOM 469 O ASP M 68 54.480 64.500 48.350 1.00 0.20 SYST O +ATOM 470 N GLU M 69 55.440 62.650 49.190 1.00 0.07 SYST N +ATOM 471 CA GLU M 69 56.210 63.190 50.330 1.00 0.07 SYST C +ATOM 472 CB GLU M 69 56.670 62.030 51.220 1.00 0.07 SYST C +ATOM 473 CG GLU M 69 55.580 61.100 51.820 1.00 0.07 SYST C +ATOM 474 CD GLU M 69 55.310 59.750 51.060 1.00 0.07 SYST C +ATOM 475 OE1 GLU M 69 54.780 59.710 49.920 1.00 0.07 SYST O +ATOM 476 OE2 GLU M 69 55.660 58.630 51.580 1.00 0.07 SYST O +ATOM 477 C GLU M 69 57.410 64.110 49.950 1.00 0.07 SYST C +ATOM 478 O GLU M 69 57.910 64.890 50.780 1.00 0.07 SYST O +ATOM 479 N PHE M 70 57.960 63.960 48.760 1.00 0.37 SYST N +ATOM 480 CA PHE M 70 59.050 64.830 48.320 1.00 0.37 SYST C +ATOM 481 CB PHE M 70 59.530 64.030 47.080 1.00 0.37 SYST C +ATOM 482 CG PHE M 70 60.270 62.740 47.420 1.00 0.37 SYST C +ATOM 483 CD1 PHE M 70 61.650 62.640 47.730 1.00 0.37 SYST C +ATOM 484 CE1 PHE M 70 62.260 61.380 47.910 1.00 0.37 SYST C +ATOM 485 CZ PHE M 70 61.470 60.210 47.850 1.00 0.37 SYST C +ATOM 486 CD2 PHE M 70 59.590 61.550 47.230 1.00 0.37 SYST C +ATOM 487 CE2 PHE M 70 60.130 60.290 47.530 1.00 0.37 SYST C +ATOM 488 C PHE M 70 58.640 66.240 47.930 1.00 0.37 SYST C +ATOM 489 O PHE M 70 59.280 67.170 48.440 1.00 0.37 SYST O +ATOM 490 N TYR M 71 57.700 66.460 47.000 1.00 0.22 SYST N +ATOM 491 CA TYR M 71 57.230 67.730 46.410 1.00 0.22 SYST C +ATOM 492 CB TYR M 71 57.420 67.670 44.840 1.00 0.22 SYST C +ATOM 493 CG TYR M 71 58.820 67.600 44.440 1.00 0.22 SYST C +ATOM 494 CD1 TYR M 71 59.650 68.680 44.560 1.00 0.22 SYST C +ATOM 495 CE1 TYR M 71 61.070 68.520 44.370 1.00 0.22 SYST C +ATOM 496 CZ TYR M 71 61.620 67.270 44.040 1.00 0.22 SYST C +ATOM 497 OH TYR M 71 63.030 67.120 43.850 1.00 0.22 SYST O +ATOM 498 CD2 TYR M 71 59.400 66.370 44.120 1.00 0.22 SYST C +ATOM 499 CE2 TYR M 71 60.770 66.210 43.940 1.00 0.22 SYST C +ATOM 500 C TYR M 71 55.750 68.160 46.690 1.00 0.22 SYST C +ATOM 501 O TYR M 71 55.290 69.210 46.360 1.00 0.22 SYST O +ATOM 502 N GLY M 72 54.930 67.260 47.300 1.00 0.00 SYST N +ATOM 503 CA GLY M 72 53.420 67.500 47.460 1.00 0.00 SYST C +ATOM 504 C GLY M 72 52.690 67.290 46.180 1.00 0.00 SYST C +ATOM 505 O GLY M 72 53.100 66.450 45.360 1.00 0.00 SYST O +ATOM 506 N LYS M 73 51.570 68.030 45.980 1.00 0.01 SYST N +ATOM 507 CA LYS M 73 50.930 68.030 44.640 1.00 0.01 SYST C +ATOM 508 CB LYS M 73 49.600 68.890 44.540 1.00 0.01 SYST C +ATOM 509 CG LYS M 73 48.340 68.300 45.220 1.00 0.01 SYST C +ATOM 510 CD LYS M 73 47.590 67.240 44.330 1.00 0.01 SYST C +ATOM 511 CE LYS M 73 46.900 67.920 43.080 1.00 0.01 SYST C +ATOM 512 NZ LYS M 73 45.870 68.840 43.550 1.00 0.01 SYST N +ATOM 513 C LYS M 73 51.850 68.530 43.460 1.00 0.01 SYST C +ATOM 514 O LYS M 73 52.240 69.680 43.420 1.00 0.01 SYST O +ATOM 515 N SER M 74 52.120 67.630 42.540 1.00 0.15 SYST N +ATOM 516 CA SER M 74 53.150 67.820 41.550 1.00 0.15 SYST C +ATOM 517 CB SER M 74 54.520 67.220 41.970 1.00 0.15 SYST C +ATOM 518 OG SER M 74 54.320 65.890 42.540 1.00 0.15 SYST O +ATOM 519 C SER M 74 52.710 67.190 40.260 1.00 0.15 SYST C +ATOM 520 O SER M 74 51.850 66.290 40.240 1.00 0.15 SYST O +ATOM 521 N GLU M 75 53.200 67.670 39.100 1.00 0.01 SYST N +ATOM 522 CA GLU M 75 52.850 67.160 37.810 1.00 0.01 SYST C +ATOM 523 CB GLU M 75 52.730 68.460 36.880 1.00 0.01 SYST C +ATOM 524 CG GLU M 75 51.790 68.270 35.600 1.00 0.01 SYST C +ATOM 525 CD GLU M 75 51.990 69.300 34.550 1.00 0.01 SYST C +ATOM 526 OE1 GLU M 75 52.450 70.360 34.840 1.00 0.01 SYST O +ATOM 527 OE2 GLU M 75 51.740 69.080 33.340 1.00 0.01 SYST O +ATOM 528 C GLU M 75 53.710 66.040 37.190 1.00 0.01 SYST C +ATOM 529 O GLU M 75 54.930 66.220 37.120 1.00 0.01 SYST O +ATOM 530 N ILE M 76 53.170 64.900 36.750 1.00 0.00 SYST N +ATOM 531 CA ILE M 76 53.920 63.740 36.440 1.00 0.00 SYST C +ATOM 532 CB ILE M 76 53.850 62.690 37.570 1.00 0.00 SYST C +ATOM 533 CG2 ILE M 76 54.470 63.290 38.790 1.00 0.00 SYST C +ATOM 534 CG1 ILE M 76 52.490 61.980 37.850 1.00 0.00 SYST C +ATOM 535 CD ILE M 76 52.580 60.750 38.720 1.00 0.00 SYST C +ATOM 536 C ILE M 76 53.390 63.020 35.220 1.00 0.00 SYST C +ATOM 537 O ILE M 76 52.300 63.310 34.730 1.00 0.00 SYST O +ATOM 538 N TYR M 77 54.200 62.120 34.640 1.00 0.00 SYST N +ATOM 539 CA TYR M 77 53.870 61.340 33.440 1.00 0.00 SYST C +ATOM 540 CB TYR M 77 55.010 61.500 32.380 1.00 0.00 SYST C +ATOM 541 CG TYR M 77 54.920 62.900 31.880 1.00 0.00 SYST C +ATOM 542 CD1 TYR M 77 53.760 63.370 31.230 1.00 0.00 SYST C +ATOM 543 CE1 TYR M 77 53.820 64.630 30.680 1.00 0.00 SYST C +ATOM 544 CZ TYR M 77 54.960 65.490 30.960 1.00 0.00 SYST C +ATOM 545 OH TYR M 77 54.990 66.730 30.400 1.00 0.00 SYST O +ATOM 546 CD2 TYR M 77 56.030 63.760 32.210 1.00 0.00 SYST C +ATOM 547 CE2 TYR M 77 55.960 65.060 31.750 1.00 0.00 SYST C +ATOM 548 C TYR M 77 53.990 59.840 33.890 1.00 0.00 SYST C +ATOM 549 O TYR M 77 54.950 59.440 34.530 1.00 0.00 SYST O +ATOM 550 N ARG M 78 53.110 58.940 33.380 1.00 0.00 SYST N +ATOM 551 CA ARG M 78 53.050 57.540 33.520 1.00 0.00 SYST C +ATOM 552 CB ARG M 78 51.950 57.100 34.460 1.00 0.00 SYST C +ATOM 553 CG ARG M 78 51.970 57.620 35.980 1.00 0.00 SYST C +ATOM 554 CD ARG M 78 50.790 57.220 36.860 1.00 0.00 SYST C +ATOM 555 NE ARG M 78 51.120 57.610 38.240 1.00 0.00 SYST N +ATOM 556 CZ ARG M 78 51.670 56.800 39.100 1.00 0.00 SYST C +ATOM 557 NH1 ARG M 78 52.170 55.620 38.780 1.00 0.00 SYST N +ATOM 558 NH2 ARG M 78 51.710 57.220 40.360 1.00 0.00 SYST N +ATOM 559 C ARG M 78 52.800 56.950 32.190 1.00 0.00 SYST C +ATOM 560 O ARG M 78 52.570 57.710 31.250 1.00 0.00 SYST O +ATOM 561 N ASP M 79 52.900 55.600 32.090 1.00 0.01 SYST N +ATOM 562 CA ASP M 79 52.740 54.730 30.860 1.00 0.01 SYST C +ATOM 563 CB ASP M 79 51.340 54.850 30.240 1.00 0.01 SYST C +ATOM 564 CG ASP M 79 50.310 54.400 31.340 1.00 0.01 SYST C +ATOM 565 OD1 ASP M 79 50.330 53.210 31.680 1.00 0.01 SYST O +ATOM 566 OD2 ASP M 79 49.520 55.240 31.790 1.00 0.01 SYST O +ATOM 567 C ASP M 79 53.810 55.100 29.820 1.00 0.01 SYST C +ATOM 568 O ASP M 79 54.840 54.410 29.750 1.00 0.01 SYST O +ATOM 569 N ARG M 80 53.720 56.150 29.040 1.00 0.02 SYST N +ATOM 570 CA ARG M 80 54.660 56.640 28.010 1.00 0.02 SYST C +ATOM 571 CB ARG M 80 54.330 56.080 26.630 1.00 0.02 SYST C +ATOM 572 CG ARG M 80 55.180 56.580 25.480 1.00 0.02 SYST C +ATOM 573 CD ARG M 80 54.830 55.860 24.100 1.00 0.02 SYST C +ATOM 574 NE ARG M 80 54.940 54.410 24.190 1.00 0.02 SYST N +ATOM 575 CZ ARG M 80 55.400 53.680 23.150 1.00 0.02 SYST C +ATOM 576 NH1 ARG M 80 55.900 54.200 22.010 1.00 0.02 SYST N +ATOM 577 NH2 ARG M 80 55.490 52.380 23.460 1.00 0.02 SYST N +ATOM 578 C ARG M 80 54.730 58.150 28.060 1.00 0.02 SYST C +ATOM 579 O ARG M 80 53.740 58.870 28.150 1.00 0.02 SYST O +ATOM 580 N LEU M 81 55.930 58.740 27.840 1.00 0.00 SYST N +ATOM 581 CA LEU M 81 56.040 60.170 27.500 1.00 0.00 SYST C +ATOM 582 CB LEU M 81 57.070 60.850 28.440 1.00 0.00 SYST C +ATOM 583 CG LEU M 81 57.360 62.310 28.130 1.00 0.00 SYST C +ATOM 584 CD1 LEU M 81 56.170 63.250 28.120 1.00 0.00 SYST C +ATOM 585 CD2 LEU M 81 58.480 62.820 29.070 1.00 0.00 SYST C +ATOM 586 C LEU M 81 56.680 60.180 26.080 1.00 0.00 SYST C +ATOM 587 O LEU M 81 57.820 59.750 25.830 1.00 0.00 SYST O +ATOM 588 N THR M 82 55.990 60.760 25.070 1.00 0.02 SYST N +ATOM 589 CA THR M 82 56.480 60.860 23.680 1.00 0.02 SYST C +ATOM 590 CB THR M 82 55.550 60.350 22.600 1.00 0.02 SYST C +ATOM 591 OG1 THR M 82 55.310 58.950 22.770 1.00 0.02 SYST O +ATOM 592 CG2 THR M 82 56.040 60.380 21.140 1.00 0.02 SYST C +ATOM 593 C THR M 82 56.630 62.390 23.480 1.00 0.02 SYST C +ATOM 594 O THR M 82 55.690 63.200 23.770 1.00 0.02 SYST O +ATOM 595 N LEU M 83 57.850 62.900 23.060 1.00 0.00 SYST N +ATOM 596 CA LEU M 83 58.180 64.330 23.070 1.00 0.00 SYST C +ATOM 597 CB LEU M 83 59.170 64.510 24.240 1.00 0.00 SYST C +ATOM 598 CG LEU M 83 59.470 66.020 24.460 1.00 0.00 SYST C +ATOM 599 CD1 LEU M 83 58.180 66.830 24.820 1.00 0.00 SYST C +ATOM 600 CD2 LEU M 83 60.560 66.260 25.570 1.00 0.00 SYST C +ATOM 601 C LEU M 83 58.940 64.740 21.820 1.00 0.00 SYST C +ATOM 602 O LEU M 83 60.110 64.400 21.700 1.00 0.00 SYST O +ATOM 603 N PRO M 84 58.320 65.460 20.900 1.00 0.00 SYST N +ATOM 604 CD PRO M 84 56.840 65.720 20.870 1.00 0.00 SYST C +ATOM 605 CA PRO M 84 58.990 65.900 19.680 1.00 0.00 SYST C +ATOM 606 CB PRO M 84 57.830 66.390 18.730 1.00 0.00 SYST C +ATOM 607 CG PRO M 84 56.590 66.640 19.620 1.00 0.00 SYST C +ATOM 608 C PRO M 84 59.910 67.090 19.910 1.00 0.00 SYST C +ATOM 609 O PRO M 84 59.500 67.980 20.690 1.00 0.00 SYST O +ATOM 610 N VAL M 85 61.060 67.110 19.300 1.00 0.00 SYST N +ATOM 611 CA VAL M 85 61.980 68.240 19.340 1.00 0.00 SYST C +ATOM 612 CB VAL M 85 63.290 67.860 20.050 1.00 0.00 SYST C +ATOM 613 CG1 VAL M 85 64.420 68.980 19.850 1.00 0.00 SYST C +ATOM 614 CG2 VAL M 85 63.250 67.610 21.550 1.00 0.00 SYST C +ATOM 615 C VAL M 85 62.200 68.620 17.810 1.00 0.00 SYST C +ATOM 616 O VAL M 85 62.200 67.750 16.950 1.00 0.00 SYST O +ATOM 617 N THR M 86 62.310 69.900 17.460 1.00 0.00 SYST N +ATOM 618 CA THR M 86 62.550 70.260 16.070 1.00 0.00 SYST C +ATOM 619 CB THR M 86 61.650 71.470 15.670 1.00 0.00 SYST C +ATOM 620 OG1 THR M 86 60.340 70.910 15.590 1.00 0.00 SYST O +ATOM 621 CG2 THR M 86 62.050 72.130 14.310 1.00 0.00 SYST C +ATOM 622 C THR M 86 63.940 70.810 16.150 1.00 0.00 SYST C +ATOM 623 O THR M 86 64.290 71.750 16.910 1.00 0.00 SYST O +ATOM 624 N ILE M 87 64.840 70.220 15.390 1.00 0.01 SYST N +ATOM 625 CA ILE M 87 66.120 70.740 15.100 1.00 0.01 SYST C +ATOM 626 CB ILE M 87 67.100 69.620 14.770 1.00 0.01 SYST C +ATOM 627 CG2 ILE M 87 68.570 70.100 14.510 1.00 0.01 SYST C +ATOM 628 CG1 ILE M 87 67.180 68.720 16.020 1.00 0.01 SYST C +ATOM 629 CD ILE M 87 67.990 67.460 15.800 1.00 0.01 SYST C +ATOM 630 C ILE M 87 66.090 71.700 13.900 1.00 0.01 SYST C +ATOM 631 O ILE M 87 65.870 71.310 12.730 1.00 0.01 SYST O +ATOM 632 N ASN M 88 66.440 72.950 14.070 1.00 0.00 SYST N +ATOM 633 CA ASN M 88 66.600 73.900 13.050 1.00 0.00 SYST C +ATOM 634 CB ASN M 88 66.440 75.370 13.520 1.00 0.00 SYST C +ATOM 635 CG ASN M 88 65.020 75.670 14.040 1.00 0.00 SYST C +ATOM 636 OD1 ASN M 88 64.080 75.110 13.450 1.00 0.00 SYST O +ATOM 637 ND2 ASN M 88 64.910 76.510 15.060 1.00 0.00 SYST N +ATOM 638 C ASN M 88 67.960 73.840 12.350 1.00 0.00 SYST C +ATOM 639 O ASN M 88 68.130 73.990 11.160 1.00 0.00 SYST O +ATOM 640 N GLN M 89 69.000 73.500 13.170 1.00 0.01 SYST N +ATOM 641 CA GLN M 89 70.300 73.310 12.650 1.00 0.01 SYST C +ATOM 642 CB GLN M 89 70.970 74.720 12.390 1.00 0.01 SYST C +ATOM 643 CG GLN M 89 72.400 74.610 11.810 1.00 0.01 SYST C +ATOM 644 CD GLN M 89 73.540 74.600 12.820 1.00 0.01 SYST C +ATOM 645 OE1 GLN M 89 74.670 74.180 12.490 1.00 0.01 SYST O +ATOM 646 NE2 GLN M 89 73.290 74.930 14.080 1.00 0.01 SYST N +ATOM 647 C GLN M 89 71.140 72.420 13.580 1.00 0.01 SYST C +ATOM 648 O GLN M 89 71.070 72.530 14.810 1.00 0.01 SYST O +ATOM 649 N ALA M 90 72.000 71.470 13.060 1.00 0.00 SYST N +ATOM 650 CA ALA M 90 72.950 70.790 13.980 1.00 0.00 SYST C +ATOM 651 CB ALA M 90 72.430 69.450 14.430 1.00 0.00 SYST C +ATOM 652 C ALA M 90 74.270 70.590 13.270 1.00 0.00 SYST C +ATOM 653 O ALA M 90 74.310 70.130 12.110 1.00 0.00 SYST O +ATOM 654 N SER M 91 75.450 70.870 13.930 1.00 0.01 SYST N +ATOM 655 CA SER M 91 76.740 70.520 13.440 1.00 0.01 SYST C +ATOM 656 CB SER M 91 77.910 71.230 14.180 1.00 0.01 SYST C +ATOM 657 OG SER M 91 77.640 72.610 14.260 1.00 0.01 SYST O +ATOM 658 C SER M 91 77.040 69.040 13.550 1.00 0.01 SYST C +ATOM 659 O SER M 91 76.430 68.250 14.300 1.00 0.01 SYST O +ATOM 660 N ALA M 92 78.110 68.650 12.820 1.00 0.00 SYST N +ATOM 661 CA ALA M 92 78.880 67.480 13.110 1.00 0.00 SYST C +ATOM 662 CB ALA M 92 80.130 67.380 12.200 1.00 0.00 SYST C +ATOM 663 C ALA M 92 79.410 67.500 14.490 1.00 0.00 SYST C +ATOM 664 O ALA M 92 79.760 68.530 15.060 1.00 0.00 SYST O +ATOM 665 N GLY M 93 79.230 66.330 15.160 1.00 0.00 SYST N +ATOM 666 CA GLY M 93 79.460 66.090 16.600 1.00 0.00 SYST C +ATOM 667 C GLY M 93 78.430 66.590 17.640 1.00 0.00 SYST C +ATOM 668 O GLY M 93 78.510 66.400 18.850 1.00 0.00 SYST O +ATOM 669 N ALA M 94 77.410 67.310 17.130 1.00 0.00 SYST N +ATOM 670 CA ALA M 94 76.310 67.940 17.910 1.00 0.00 SYST C +ATOM 671 CB ALA M 94 75.290 68.780 17.070 1.00 0.00 SYST C +ATOM 672 C ALA M 94 75.540 66.970 18.770 1.00 0.00 SYST C +ATOM 673 O ALA M 94 75.330 65.810 18.330 1.00 0.00 SYST O +ATOM 674 N THR M 95 75.060 67.390 19.960 1.00 0.00 SYST N +ATOM 675 CA THR M 95 74.410 66.430 20.860 1.00 0.00 SYST C +ATOM 676 CB THR M 95 75.280 65.880 22.000 1.00 0.00 SYST C +ATOM 677 OG1 THR M 95 75.990 66.930 22.610 1.00 0.00 SYST O +ATOM 678 CG2 THR M 95 76.300 64.870 21.580 1.00 0.00 SYST C +ATOM 679 C THR M 95 73.250 67.210 21.500 1.00 0.00 SYST C +ATOM 680 O THR M 95 73.330 68.430 21.600 1.00 0.00 SYST O +ATOM 681 N LEU M 96 72.170 66.500 21.880 1.00 0.00 SYST N +ATOM 682 CA LEU M 96 71.120 67.020 22.700 1.00 0.00 SYST C +ATOM 683 CB LEU M 96 69.680 66.730 22.160 1.00 0.00 SYST C +ATOM 684 CG LEU M 96 68.530 67.570 22.680 1.00 0.00 SYST C +ATOM 685 CD1 LEU M 96 68.710 68.980 22.200 1.00 0.00 SYST C +ATOM 686 CD2 LEU M 96 67.140 67.080 22.290 1.00 0.00 SYST C +ATOM 687 C LEU M 96 71.320 66.330 24.060 1.00 0.00 SYST C +ATOM 688 O LEU M 96 71.390 65.130 24.060 1.00 0.00 SYST O +ATOM 689 N THR M 97 71.570 67.120 25.170 1.00 0.00 SYST N +ATOM 690 CA THR M 97 71.610 66.680 26.550 1.00 0.00 SYST C +ATOM 691 CB THR M 97 72.420 67.660 27.350 1.00 0.00 SYST C +ATOM 692 OG1 THR M 97 73.790 67.320 26.980 1.00 0.00 SYST O +ATOM 693 CG2 THR M 97 72.300 67.390 28.860 1.00 0.00 SYST C +ATOM 694 C THR M 97 70.210 66.580 27.150 1.00 0.00 SYST C +ATOM 695 O THR M 97 69.420 67.540 27.140 1.00 0.00 SYST O +ATOM 696 N VAL M 98 69.880 65.420 27.650 1.00 0.00 SYST N +ATOM 697 CA VAL M 98 68.550 65.150 28.190 1.00 0.00 SYST C +ATOM 698 CB VAL M 98 67.820 64.160 27.360 1.00 0.00 SYST C +ATOM 699 CG1 VAL M 98 66.380 64.150 27.680 1.00 0.00 SYST C +ATOM 700 CG2 VAL M 98 68.000 64.430 25.870 1.00 0.00 SYST C +ATOM 701 C VAL M 98 68.640 64.630 29.690 1.00 0.00 SYST C +ATOM 702 O VAL M 98 68.970 63.470 29.970 1.00 0.00 SYST O +ATOM 703 N THR M 99 68.160 65.530 30.580 1.00 0.11 SYST N +ATOM 704 CA THR M 99 68.150 65.260 32.020 1.00 0.11 SYST C +ATOM 705 CB THR M 99 68.880 66.350 32.840 1.00 0.11 SYST C +ATOM 706 OG1 THR M 99 70.190 66.510 32.380 1.00 0.11 SYST O +ATOM 707 CG2 THR M 99 69.110 65.760 34.260 1.00 0.11 SYST C +ATOM 708 C THR M 99 66.690 65.210 32.490 1.00 0.11 SYST C +ATOM 709 O THR M 99 65.850 65.950 32.010 1.00 0.11 SYST O +ATOM 710 N TYR M 100 66.420 64.210 33.350 1.00 0.02 SYST N +ATOM 711 CA TYR M 100 65.050 63.930 33.820 1.00 0.02 SYST C +ATOM 712 CB TYR M 100 64.190 63.220 32.770 1.00 0.02 SYST C +ATOM 713 CG TYR M 100 64.920 61.900 32.420 1.00 0.02 SYST C +ATOM 714 CD1 TYR M 100 65.840 61.820 31.360 1.00 0.02 SYST C +ATOM 715 CE1 TYR M 100 66.490 60.660 31.010 1.00 0.02 SYST C +ATOM 716 CZ TYR M 100 66.150 59.490 31.680 1.00 0.02 SYST C +ATOM 717 OH TYR M 100 66.600 58.290 31.250 1.00 0.02 SYST O +ATOM 718 CD2 TYR M 100 64.520 60.740 33.100 1.00 0.02 SYST C +ATOM 719 CE2 TYR M 100 65.260 59.540 32.810 1.00 0.02 SYST C +ATOM 720 C TYR M 100 65.120 63.170 35.100 1.00 0.02 SYST C +ATOM 721 O TYR M 100 66.110 62.600 35.430 1.00 0.02 SYST O +ATOM 722 N GLN M 101 64.070 63.230 35.980 1.00 0.07 SYST N +ATOM 723 CA GLN M 101 64.000 62.440 37.120 1.00 0.07 SYST C +ATOM 724 CB GLN M 101 64.340 63.290 38.340 1.00 0.07 SYST C +ATOM 725 CG GLN M 101 64.490 62.550 39.740 1.00 0.07 SYST C +ATOM 726 CD GLN M 101 64.540 63.490 40.930 1.00 0.07 SYST C +ATOM 727 OE1 GLN M 101 64.480 64.690 40.740 1.00 0.07 SYST O +ATOM 728 NE2 GLN M 101 64.680 62.940 42.190 1.00 0.07 SYST N +ATOM 729 C GLN M 101 62.730 61.720 37.340 1.00 0.07 SYST C +ATOM 730 O GLN M 101 61.690 62.370 37.110 1.00 0.07 SYST O +ATOM 731 N GLY M 102 62.710 60.500 37.840 1.00 0.00 SYST N +ATOM 732 CA GLY M 102 61.440 59.890 38.290 1.00 0.00 SYST C +ATOM 733 C GLY M 102 61.530 59.020 39.510 1.00 0.00 SYST C +ATOM 734 O GLY M 102 62.470 58.960 40.280 1.00 0.00 SYST O +ATOM 735 N CYS M 103 60.400 58.300 39.830 1.00 0.83 SYST N +ATOM 736 CA CYS M 103 60.140 57.760 41.150 1.00 0.83 SYST C +ATOM 737 CB CYS M 103 59.400 58.820 41.990 1.00 0.83 SYST C +ATOM 738 SG CYS M 103 60.320 60.420 42.190 1.00 0.83 SYST S +ATOM 739 C CYS M 103 59.290 56.620 41.020 1.00 0.83 SYST C +ATOM 740 O CYS M 103 58.910 56.180 39.900 1.00 0.83 SYST O +ATOM 741 N ALA M 104 58.980 55.990 42.190 1.00 0.00 SYST N +ATOM 742 CA ALA M 104 58.140 54.850 42.160 1.00 0.00 SYST C +ATOM 743 CB ALA M 104 58.890 53.570 42.660 1.00 0.00 SYST C +ATOM 744 C ALA M 104 57.010 55.100 43.140 1.00 0.00 SYST C +ATOM 745 O ALA M 104 57.130 55.710 44.200 1.00 0.00 SYST O +ATOM 746 N ASP M 105 55.870 54.420 42.930 1.00 0.01 SYST N +ATOM 747 CA ASP M 105 54.770 54.460 43.860 1.00 0.01 SYST C +ATOM 748 CB ASP M 105 53.600 53.740 43.190 1.00 0.01 SYST C +ATOM 749 CG ASP M 105 52.860 54.630 42.200 1.00 0.01 SYST C +ATOM 750 OD1 ASP M 105 52.140 55.560 42.630 1.00 0.01 SYST O +ATOM 751 OD2 ASP M 105 52.770 54.190 41.010 1.00 0.01 SYST O +ATOM 752 C ASP M 105 55.040 53.660 45.150 1.00 0.01 SYST C +ATOM 753 O ASP M 105 54.330 53.760 46.140 1.00 0.01 SYST O +ATOM 754 N ALA M 106 56.180 52.920 45.150 1.00 0.00 SYST N +ATOM 755 CA ALA M 106 56.710 52.160 46.260 1.00 0.00 SYST C +ATOM 756 CB ALA M 106 57.850 51.180 45.700 1.00 0.00 SYST C +ATOM 757 C ALA M 106 57.460 52.960 47.300 1.00 0.00 SYST C +ATOM 758 O ALA M 106 58.040 52.420 48.220 1.00 0.00 SYST O +ATOM 759 N GLY M 107 57.490 54.290 47.130 1.00 0.00 SYST N +ATOM 760 CA GLY M 107 57.960 55.310 48.070 1.00 0.00 SYST C +ATOM 761 C GLY M 107 59.440 55.420 48.120 1.00 0.00 SYST C +ATOM 762 O GLY M 107 60.070 55.640 49.160 1.00 0.00 SYST O +ATOM 763 N PHE M 108 59.990 55.430 46.940 1.00 0.23 SYST N +ATOM 764 CA PHE M 108 61.360 55.990 46.720 1.00 0.23 SYST C +ATOM 765 CB PHE M 108 62.470 54.880 46.700 1.00 0.23 SYST C +ATOM 766 CG PHE M 108 62.510 53.980 45.530 1.00 0.23 SYST C +ATOM 767 CD1 PHE M 108 63.260 54.310 44.390 1.00 0.23 SYST C +ATOM 768 CE1 PHE M 108 63.280 53.470 43.190 1.00 0.23 SYST C +ATOM 769 CZ PHE M 108 62.510 52.260 43.220 1.00 0.23 SYST C +ATOM 770 CD2 PHE M 108 61.760 52.760 45.440 1.00 0.23 SYST C +ATOM 771 CE2 PHE M 108 61.810 51.940 44.350 1.00 0.23 SYST C +ATOM 772 C PHE M 108 61.430 56.740 45.350 1.00 0.23 SYST C +ATOM 773 O PHE M 108 60.590 56.570 44.460 1.00 0.23 SYST O +ATOM 774 N CYS M 109 62.420 57.660 45.230 1.00 0.99 SYST N +ATOM 775 CA CYS M 109 62.770 58.330 44.020 1.00 0.99 SYST C +ATOM 776 CB CYS M 109 62.580 59.890 44.070 1.00 0.99 SYST C +ATOM 777 SG CYS M 109 60.910 60.510 44.150 1.00 0.99 SYST S +ATOM 778 C CYS M 109 64.180 57.960 43.560 1.00 0.99 SYST C +ATOM 779 O CYS M 109 65.050 57.660 44.400 1.00 0.99 SYST O +ATOM 780 N TYR M 110 64.420 57.850 42.220 1.00 0.00 SYST N +ATOM 781 CA TYR M 110 65.640 57.650 41.540 1.00 0.00 SYST C +ATOM 782 CB TYR M 110 65.320 57.340 40.070 1.00 0.00 SYST C +ATOM 783 CG TYR M 110 64.910 55.880 39.920 1.00 0.00 SYST C +ATOM 784 CD1 TYR M 110 65.850 54.820 39.750 1.00 0.00 SYST C +ATOM 785 CE1 TYR M 110 65.400 53.500 39.670 1.00 0.00 SYST C +ATOM 786 CZ TYR M 110 64.030 53.170 39.770 1.00 0.00 SYST C +ATOM 787 OH TYR M 110 63.560 51.800 39.650 1.00 0.00 SYST O +ATOM 788 CD2 TYR M 110 63.580 55.530 40.040 1.00 0.00 SYST C +ATOM 789 CE2 TYR M 110 63.100 54.210 40.000 1.00 0.00 SYST C +ATOM 790 C TYR M 110 66.450 59.010 41.550 1.00 0.00 SYST C +ATOM 791 O TYR M 110 65.840 60.070 41.750 1.00 0.00 SYST O +ATOM 792 N PRO M 111 67.790 59.000 41.350 1.00 0.00 SYST N +ATOM 793 CD PRO M 111 68.730 57.890 41.230 1.00 0.00 SYST C +ATOM 794 CA PRO M 111 68.440 60.240 41.220 1.00 0.00 SYST C +ATOM 795 CB PRO M 111 69.930 59.940 41.270 1.00 0.00 SYST C +ATOM 796 CG PRO M 111 70.110 58.470 40.870 1.00 0.00 SYST C +ATOM 797 C PRO M 111 68.180 60.770 39.790 1.00 0.00 SYST C +ATOM 798 O PRO M 111 67.770 60.030 38.900 1.00 0.00 SYST O +ATOM 799 N PRO M 112 68.280 62.090 39.580 1.00 0.00 SYST N +ATOM 800 CD PRO M 112 68.480 63.160 40.570 1.00 0.00 SYST C +ATOM 801 CA PRO M 112 68.220 62.640 38.200 1.00 0.00 SYST C +ATOM 802 CB PRO M 112 68.550 64.150 38.310 1.00 0.00 SYST C +ATOM 803 CG PRO M 112 68.220 64.490 39.790 1.00 0.00 SYST C +ATOM 804 C PRO M 112 69.210 61.850 37.290 1.00 0.00 SYST C +ATOM 805 O PRO M 112 70.260 61.490 37.810 1.00 0.00 SYST O +ATOM 806 N GLU M 113 68.850 61.550 36.020 1.00 0.06 SYST N +ATOM 807 CA GLU M 113 69.790 60.890 35.180 1.00 0.06 SYST C +ATOM 808 CB GLU M 113 69.480 59.410 35.140 1.00 0.06 SYST C +ATOM 809 CG GLU M 113 68.110 59.030 34.410 1.00 0.06 SYST C +ATOM 810 CD GLU M 113 67.790 57.570 34.800 1.00 0.06 SYST C +ATOM 811 OE1 GLU M 113 68.410 56.610 34.220 1.00 0.06 SYST O +ATOM 812 OE2 GLU M 113 66.950 57.440 35.740 1.00 0.06 SYST O +ATOM 813 C GLU M 113 69.810 61.590 33.840 1.00 0.06 SYST C +ATOM 814 O GLU M 113 68.790 62.150 33.380 1.00 0.06 SYST O +ATOM 815 N THR M 114 70.950 61.720 33.220 1.00 0.01 SYST N +ATOM 816 CA THR M 114 71.180 62.460 32.010 1.00 0.01 SYST C +ATOM 817 CB THR M 114 72.320 63.490 32.210 1.00 0.01 SYST C +ATOM 818 OG1 THR M 114 71.980 64.390 33.250 1.00 0.01 SYST O +ATOM 819 CG2 THR M 114 72.650 64.390 31.040 1.00 0.01 SYST C +ATOM 820 C THR M 114 71.640 61.530 31.020 1.00 0.01 SYST C +ATOM 821 O THR M 114 72.560 60.710 31.290 1.00 0.01 SYST O +ATOM 822 N LYS M 115 71.030 61.610 29.800 1.00 0.00 SYST N +ATOM 823 CA LYS M 115 71.350 60.780 28.650 1.00 0.00 SYST C +ATOM 824 CB LYS M 115 70.160 59.960 28.150 1.00 0.00 SYST C +ATOM 825 CG LYS M 115 69.590 58.870 29.080 1.00 0.00 SYST C +ATOM 826 CD LYS M 115 70.460 57.660 29.330 1.00 0.00 SYST C +ATOM 827 CE LYS M 115 69.700 56.450 29.890 1.00 0.00 SYST C +ATOM 828 NZ LYS M 115 70.580 55.610 30.650 1.00 0.00 SYST N +ATOM 829 C LYS M 115 71.820 61.760 27.580 1.00 0.00 SYST C +ATOM 830 O LYS M 115 71.280 62.840 27.370 1.00 0.00 SYST O +ATOM 831 N THR M 116 72.910 61.480 26.910 1.00 0.00 SYST N +ATOM 832 CA THR M 116 73.540 62.380 25.980 1.00 0.00 SYST C +ATOM 833 CB THR M 116 75.000 62.500 26.130 1.00 0.00 SYST C +ATOM 834 OG1 THR M 116 75.260 62.920 27.450 1.00 0.00 SYST O +ATOM 835 CG2 THR M 116 75.310 63.760 25.330 1.00 0.00 SYST C +ATOM 836 C THR M 116 73.170 61.830 24.640 1.00 0.00 SYST C +ATOM 837 O THR M 116 73.470 60.680 24.310 1.00 0.00 SYST O +ATOM 838 N VAL M 117 72.380 62.530 23.810 1.00 0.00 SYST N +ATOM 839 CA VAL M 117 71.830 62.090 22.520 1.00 0.00 SYST C +ATOM 840 CB VAL M 117 70.350 62.600 22.350 1.00 0.00 SYST C +ATOM 841 CG1 VAL M 117 69.760 61.950 21.150 1.00 0.00 SYST C +ATOM 842 CG2 VAL M 117 69.460 62.310 23.550 1.00 0.00 SYST C +ATOM 843 C VAL M 117 72.670 62.540 21.330 1.00 0.00 SYST C +ATOM 844 O VAL M 117 72.570 63.710 20.920 1.00 0.00 SYST O +ATOM 845 N PRO M 118 73.330 61.700 20.630 1.00 0.00 SYST N +ATOM 846 CD PRO M 118 73.330 60.240 20.710 1.00 0.00 SYST C +ATOM 847 CA PRO M 118 73.990 62.100 19.350 1.00 0.00 SYST C +ATOM 848 CB PRO M 118 74.730 60.780 18.900 1.00 0.00 SYST C +ATOM 849 CG PRO M 118 73.830 59.660 19.390 1.00 0.00 SYST C +ATOM 850 C PRO M 118 72.950 62.610 18.270 1.00 0.00 SYST C +ATOM 851 O PRO M 118 71.990 61.910 17.910 1.00 0.00 SYST O +ATOM 852 N LEU M 119 73.140 63.850 17.790 1.00 0.00 SYST N +ATOM 853 CA LEU M 119 72.330 64.340 16.700 1.00 0.00 SYST C +ATOM 854 CB LEU M 119 71.940 65.870 16.880 1.00 0.00 SYST C +ATOM 855 CG LEU M 119 71.220 66.110 18.190 1.00 0.00 SYST C +ATOM 856 CD1 LEU M 119 71.170 67.600 18.460 1.00 0.00 SYST C +ATOM 857 CD2 LEU M 119 69.810 65.440 18.210 1.00 0.00 SYST C +ATOM 858 C LEU M 119 73.020 64.150 15.390 1.00 0.00 SYST C +ATOM 859 O LEU M 119 74.240 64.450 15.280 1.00 0.00 SYST O +ATOM 860 N SER M 120 72.260 63.740 14.390 1.00 0.00 SYST N +ATOM 861 CA SER M 120 72.800 63.790 13.050 1.00 0.00 SYST C +ATOM 862 CB SER M 120 72.020 62.830 12.090 1.00 0.00 SYST C +ATOM 863 OG SER M 120 72.120 61.510 12.690 1.00 0.00 SYST O +ATOM 864 C SER M 120 72.790 65.280 12.520 1.00 0.00 SYST C +ATOM 865 O SER M 120 71.860 66.020 12.890 1.00 0.00 SYST O +END diff --git a/setup.py b/setup.py index 7eaf1060..189bc596 100644 --- a/setup.py +++ b/setup.py @@ -20,11 +20,10 @@ install_requires=[ 'numpy', 'scipy>=1.2', - 'mdtraj==1.9.3', - 'mdshare', - 'pyemma', - 'MDAnalysis', + 'pandas', 'matplotlib', + 'deeptime', + 'MDAnalysis', 'biotite', 'gpcrmining', ], diff --git a/tests/test_data/DNA-opt/DNA-nw.gro b/tests/test_data/DNA-opt/DNA-nw.gro new file mode 100755 index 00000000..96243d5d --- /dev/null +++ b/tests/test_data/DNA-opt/DNA-nw.gro @@ -0,0 +1,2608 @@ +Protein in water t= 0.00000 step= 0 + 2605 + 1DG H5T 1 7.302 6.444 -0.416 + 1DG O5' 2 7.307 6.521 -0.474 + 1DG C5' 3 7.430 6.518 -0.546 + 1DG H5'1 4 7.417 6.569 -0.642 + 1DG H5'2 5 7.456 6.414 -0.568 + 1DG C4' 6 7.549 6.583 -0.473 + 1DG H4' 7 7.638 6.569 -0.535 + 1DG O4' 8 7.526 6.723 -0.458 + 1DG C1' 9 7.517 6.757 -0.320 + 1DG H1' 10 7.609 6.807 -0.287 + 1DG N9 11 7.401 6.848 -0.303 + 1DG C8 12 7.268 6.815 -0.301 + 1DG H8 13 7.233 6.713 -0.305 + 1DG N7 14 7.187 6.917 -0.301 + 1DG C5 15 7.273 7.027 -0.294 + 1DG C6 16 7.246 7.168 -0.288 + 1DG O6 17 7.138 7.228 -0.289 + 1DG N1 18 7.360 7.245 -0.282 + 1DG H1 19 7.347 7.345 -0.275 + 1DG C2 20 7.486 7.194 -0.280 + 1DG N2 21 7.585 7.279 -0.283 + 1DG H21 22 7.566 7.379 -0.275 + 1DG H22 23 7.676 7.242 -0.261 + 1DG N3 24 7.516 7.065 -0.291 + 1DG C4 25 7.404 6.985 -0.295 + 1DG C3' 26 7.577 6.526 -0.334 + 1DG H3' 27 7.535 6.427 -0.323 + 1DG C2' 28 7.502 6.625 -0.245 + 1DG H2'1 29 7.398 6.594 -0.237 + 1DG H2'2 30 7.543 6.632 -0.145 + 1DG O3' 31 7.718 6.520 -0.315 + 2DA P 32 7.788 6.498 -0.174 + 2DA O1P 33 7.918 6.434 -0.198 + 2DA O2P 34 7.690 6.432 -0.083 + 2DA O5' 35 7.811 6.648 -0.128 + 2DA C5' 36 7.896 6.733 -0.205 + 2DA H5'1 37 7.849 6.755 -0.301 + 2DA H5'2 38 7.990 6.680 -0.224 + 2DA C4' 39 7.931 6.864 -0.134 + 2DA H4' 40 8.008 6.914 -0.193 + 2DA O4' 41 7.817 6.949 -0.126 + 2DA C1' 42 7.788 6.976 0.010 + 2DA H1' 43 7.826 7.074 0.037 + 2DA N9 44 7.641 6.972 0.028 + 2DA C8 45 7.556 6.864 0.025 + 2DA H8 46 7.593 6.763 0.016 + 2DA N7 47 7.429 6.894 0.031 + 2DA C5 48 7.432 7.034 0.046 + 2DA C6 49 7.334 7.135 0.060 + 2DA N6 50 7.205 7.112 0.062 + 2DA H61 51 7.143 7.192 0.075 + 2DA H62 52 7.172 7.018 0.062 + 2DA N1 53 7.368 7.263 0.073 + 2DA C2 54 7.497 7.293 0.074 + 2DA H2 55 7.521 7.396 0.094 + 2DA N3 56 7.600 7.211 0.058 + 2DA C4 57 7.560 7.082 0.045 + 2DA C3' 58 7.985 6.841 0.007 + 2DA H3' 59 8.017 6.737 0.021 + 2DA C2' 60 7.860 6.869 0.091 + 2DA H2'1 61 7.801 6.778 0.099 + 2DA H2'2 62 7.884 6.905 0.191 + 2DA O3' 63 8.095 6.928 0.027 + 3DG P 64 8.167 6.947 0.168 + 3DG O1P 65 8.306 6.991 0.142 + 3DG O2P 66 8.139 6.831 0.255 + 3DG O5' 67 8.084 7.072 0.222 + 3DG C5' 68 8.083 7.192 0.146 + 3DG H5'1 69 8.007 7.187 0.068 + 3DG H5'2 70 8.179 7.203 0.097 + 3DG C4' 71 8.062 7.318 0.229 + 3DG H4' 72 8.116 7.395 0.175 + 3DG O4' 73 7.925 7.355 0.239 + 3DG C1' 74 7.879 7.333 0.372 + 3DG H1' 75 7.853 7.429 0.417 + 3DG N9 76 7.758 7.246 0.373 + 3DG C8 77 7.750 7.108 0.373 + 3DG H8 78 7.838 7.045 0.365 + 3DG N7 79 7.629 7.061 0.385 + 3DG C5 80 7.550 7.176 0.389 + 3DG C6 81 7.407 7.192 0.396 + 3DG O6 82 7.320 7.105 0.398 + 3DG N1 83 7.367 7.324 0.400 + 3DG H1 84 7.268 7.342 0.407 + 3DG C2 85 7.451 7.429 0.392 + 3DG N2 86 7.399 7.548 0.392 + 3DG H21 87 7.298 7.560 0.402 + 3DG H22 88 7.459 7.627 0.388 + 3DG N3 89 7.584 7.420 0.382 + 3DG C4 90 7.628 7.290 0.382 + 3DG C3' 91 8.120 7.312 0.371 + 3DG H3' 92 8.194 7.233 0.381 + 3DG C2' 93 7.995 7.272 0.450 + 3DG H2'1 94 7.991 7.163 0.451 + 3DG H2'2 95 7.996 7.306 0.553 + 3DG O3' 96 8.180 7.438 0.398 + 4DA P 97 8.200 7.497 0.546 + 4DA O1P 98 8.304 7.602 0.542 + 4DA O2P 99 8.218 7.384 0.639 + 4DA O5' 100 8.058 7.565 0.572 + 4DA C5' 101 8.014 7.672 0.490 + 4DA H5'1 102 7.980 7.633 0.394 + 4DA H5'2 103 8.098 7.740 0.471 + 4DA C4' 104 7.902 7.755 0.554 + 4DA H4' 105 7.890 7.845 0.494 + 4DA O4' 106 7.779 7.682 0.557 + 4DA C1' 107 7.738 7.661 0.692 + 4DA H1' 108 7.657 7.730 0.717 + 4DA N9 109 7.693 7.521 0.708 + 4DA C8 110 7.769 7.406 0.711 + 4DA H8 111 7.877 7.408 0.704 + 4DA N7 112 7.701 7.295 0.722 + 4DA C5 113 7.568 7.341 0.726 + 4DA C6 114 7.442 7.278 0.734 + 4DA N6 115 7.423 7.148 0.733 + 4DA H61 116 7.328 7.112 0.733 + 4DA H62 117 7.501 7.084 0.720 + 4DA N1 118 7.330 7.350 0.735 + 4DA C2 119 7.339 7.482 0.731 + 4DA H2 120 7.246 7.536 0.733 + 4DA N3 121 7.450 7.556 0.725 + 4DA C4 122 7.562 7.478 0.721 + 4DA C3' 123 7.939 7.795 0.696 + 4DA H3' 124 8.046 7.784 0.713 + 4DA C2' 125 7.861 7.692 0.777 + 4DA H2'1 126 7.924 7.604 0.791 + 4DA H2'2 127 7.831 7.729 0.875 + 4DA O3' 128 7.903 7.930 0.719 + 5DT P 129 7.906 7.997 0.863 + 5DT O1P 130 7.940 8.140 0.845 + 5DT O2P 131 7.986 7.915 0.956 + 5DT O5' 132 7.753 7.983 0.904 + 5DT C5' 133 7.652 8.040 0.822 + 5DT H5'1 134 7.651 7.990 0.725 + 5DT H5'2 135 7.675 8.145 0.805 + 5DT C4' 136 7.512 8.032 0.883 + 5DT H4' 137 7.444 8.087 0.819 + 5DT O4' 138 7.470 7.896 0.891 + 5DT C1' 139 7.443 7.862 1.026 + 5DT H1' 140 7.335 7.873 1.043 + 5DT N1 141 7.486 7.721 1.050 + 5DT C6 142 7.620 7.687 1.056 + 5DT H6 143 7.695 7.765 1.048 + 5DT C5 144 7.659 7.558 1.070 + 5DT C7 145 7.807 7.524 1.079 + 5DT H71 146 7.868 7.614 1.076 + 5DT H72 147 7.826 7.471 1.172 + 5DT H73 148 7.834 7.458 0.996 + 5DT C4 149 7.560 7.451 1.077 + 5DT O4 150 7.585 7.331 1.086 + 5DT N3 151 7.429 7.492 1.071 + 5DT H3 152 7.358 7.421 1.073 + 5DT C2 153 7.387 7.622 1.057 + 5DT O2 154 7.267 7.645 1.050 + 5DT C3' 155 7.508 8.093 1.023 + 5DT H3' 156 7.596 8.155 1.042 + 5DT C2' 157 7.515 7.967 1.111 + 5DT H2'1 158 7.619 7.943 1.128 + 5DT H2'2 159 7.466 7.981 1.207 + 5DT O3' 160 7.390 8.171 1.038 + 6DG P 161 7.350 8.237 1.178 + 6DG O1P 162 7.278 8.363 1.151 + 6DG O2P 163 7.467 8.238 1.268 + 6DG O5' 164 7.244 8.129 1.230 + 6DG C5' 165 7.123 8.110 1.159 + 6DG H5'1 166 7.144 8.065 1.061 + 6DG H5'2 167 7.076 8.208 1.141 + 6DG C4' 168 7.020 8.024 1.232 + 6DG H4' 169 6.924 8.036 1.180 + 6DG O4' 170 7.056 7.886 1.228 + 6DG C1' 171 7.065 7.836 1.360 + 6DG H1' 172 6.973 7.782 1.386 + 6DG N9 173 7.182 7.745 1.370 + 6DG C8 174 7.314 7.782 1.369 + 6DG H8 175 7.345 7.885 1.354 + 6DG N7 176 7.398 7.684 1.390 + 6DG C5 177 7.314 7.572 1.400 + 6DG C6 178 7.345 7.434 1.421 + 6DG O6 179 7.455 7.381 1.433 + 6DG N1 180 7.234 7.353 1.427 + 6DG H1 181 7.248 7.253 1.438 + 6DG C2 182 7.107 7.398 1.414 + 6DG N2 183 7.012 7.308 1.422 + 6DG H21 184 7.035 7.209 1.434 + 6DG H22 185 6.917 7.337 1.410 + 6DG N3 186 7.072 7.525 1.393 + 6DG C4 187 7.181 7.608 1.387 + 6DG C3' 188 7.000 8.066 1.378 + 6DG H3' 189 7.041 8.165 1.398 + 6DG C2' 190 7.082 7.959 1.450 + 6DG H2'1 191 7.185 7.993 1.454 + 6DG H2'2 192 7.046 7.941 1.551 + 6DG O3' 193 6.862 8.065 1.405 + 7DC P 194 6.797 8.080 1.549 + 7DC O1P 195 6.670 8.154 1.535 + 7DC O2P 196 6.895 8.128 1.649 + 7DC O5' 197 6.765 7.929 1.588 + 7DC C5' 198 6.685 7.848 1.502 + 7DC H5'1 199 6.740 7.825 1.411 + 7DC H5'2 200 6.595 7.904 1.474 + 7DC C4' 201 6.641 7.718 1.570 + 7DC H4' 202 6.559 7.678 1.511 + 7DC O4' 203 6.746 7.621 1.571 + 7DC C1' 204 6.782 7.587 1.703 + 7DC H1' 205 6.743 7.487 1.728 + 7DC N1 206 6.932 7.588 1.715 + 7DC C6 207 7.002 7.705 1.705 + 7DC H6 208 6.949 7.797 1.685 + 7DC C5 209 7.137 7.705 1.720 + 7DC H5 210 7.191 7.798 1.715 + 7DC C4 211 7.201 7.581 1.742 + 7DC N4 212 7.330 7.576 1.752 + 7DC H41 213 7.374 7.487 1.769 + 7DC H42 214 7.381 7.663 1.752 + 7DC N3 215 7.136 7.466 1.748 + 7DC C2 216 7.001 7.467 1.736 + 7DC O2 217 6.942 7.360 1.746 + 7DC C3' 218 6.593 7.741 1.714 + 7DC H3' 219 6.578 7.847 1.733 + 7DC C2' 220 6.714 7.691 1.794 + 7DC H2'1 221 6.779 7.775 1.815 + 7DC H2'2 222 6.686 7.646 1.888 + 7DC O3' 223 6.470 7.674 1.736 + 8DT P 224 6.407 7.652 1.882 + 8DT O1P 225 6.261 7.631 1.865 + 8DT O2P 226 6.455 7.757 1.976 + 8DT O5' 227 6.474 7.512 1.920 + 8DT C5' 228 6.460 7.400 1.834 + 8DT H5'1 229 6.508 7.420 1.738 + 8DT H5'2 230 6.354 7.382 1.816 + 8DT C4' 231 6.520 7.272 1.892 + 8DT H4' 232 6.495 7.189 1.826 + 8DT O4' 233 6.661 7.281 1.900 + 8DT C1' 234 6.705 7.243 2.029 + 8DT H1' 235 6.726 7.136 2.032 + 8DT N1 236 6.827 7.322 2.058 + 8DT C6 237 6.820 7.460 2.065 + 8DT H6 238 6.723 7.507 2.058 + 8DT C5 239 6.932 7.535 2.076 + 8DT C7 240 6.920 7.686 2.080 + 8DT H71 241 6.815 7.717 2.083 + 8DT H72 242 6.971 7.722 2.170 + 8DT H73 243 6.969 7.729 1.993 + 8DT C4 244 7.064 7.474 2.081 + 8DT O4 245 7.170 7.534 2.086 + 8DT N3 246 7.063 7.336 2.076 + 8DT H3 247 7.153 7.289 2.080 + 8DT C2 248 6.951 7.257 2.064 + 8DT O2 249 6.964 7.135 2.057 + 8DT C3' 250 6.466 7.241 2.032 + 8DT H3' 251 6.383 7.308 2.057 + 8DT C2' 252 6.586 7.273 2.121 + 8DT H2'1 253 6.582 7.377 2.150 + 8DT H2'2 254 6.589 7.211 2.210 + 8DT O3' 255 6.420 7.107 2.035 + 9DA P 256 6.366 7.039 2.168 + 9DA O1P 257 6.275 6.930 2.127 + 9DA O2P 258 6.316 7.144 2.260 + 9DA O5' 259 6.498 6.975 2.227 + 9DA C5' 260 6.570 6.878 2.152 + 9DA H5'1 261 6.602 6.920 2.056 + 9DA H5'2 262 6.506 6.792 2.132 + 9DA C4' 263 6.694 6.829 2.227 + 9DA H4' 264 6.735 6.743 2.174 + 9DA O4' 265 6.793 6.931 2.228 + 9DA C1' 266 6.854 6.932 2.355 + 9DA H1' 267 6.934 6.858 2.361 + 9DA N9 268 6.903 7.068 2.381 + 9DA C8 269 6.829 7.184 2.391 + 9DA H8 270 6.721 7.184 2.384 + 9DA N7 271 6.899 7.292 2.405 + 9DA C5 272 7.030 7.242 2.410 + 9DA C6 273 7.156 7.303 2.426 + 9DA N6 274 7.172 7.432 2.439 + 9DA H61 275 7.266 7.470 2.450 + 9DA H62 276 7.091 7.490 2.448 + 9DA N1 277 7.268 7.230 2.428 + 9DA C2 278 7.257 7.099 2.415 + 9DA H2 279 7.350 7.043 2.418 + 9DA N3 280 7.146 7.027 2.397 + 9DA C4 281 7.035 7.106 2.396 + 9DA C3' 282 6.663 6.790 2.371 + 9DA H3' 283 6.557 6.798 2.394 + 9DA C2' 284 6.739 6.896 2.449 + 9DA H2'1 285 6.673 6.981 2.466 + 9DA H2'2 286 6.777 6.859 2.543 + 9DA O3' 287 6.707 6.657 2.392 + 10DA P 288 6.709 6.587 2.535 + 10DA O1P 289 6.680 6.445 2.507 + 10DA O2P 290 6.622 6.665 2.627 + 10DA O5' 291 6.862 6.607 2.580 + 10DA C5' 292 6.967 6.547 2.505 + 10DA H5'1 293 6.979 6.599 2.410 + 10DA H5'2 294 6.939 6.443 2.483 + 10DA C4' 295 7.102 6.543 2.578 + 10DA H4' 296 7.165 6.473 2.524 + 10DA O4' 297 7.167 6.670 2.582 + 10DA C1' 298 7.174 6.718 2.715 + 10DA H1' 299 7.277 6.713 2.752 + 10DA N9 300 7.125 6.858 2.720 + 10DA C8 301 6.994 6.897 2.712 + 10DA H8 302 6.915 6.825 2.696 + 10DA N7 303 6.973 7.025 2.725 + 10DA C5 304 7.105 7.075 2.741 + 10DA C6 305 7.161 7.204 2.757 + 10DA N6 306 7.092 7.316 2.765 + 10DA H61 307 7.145 7.403 2.774 + 10DA H62 308 6.992 7.313 2.767 + 10DA N1 309 7.292 7.221 2.762 + 10DA C2 310 7.370 7.115 2.753 + 10DA H2 311 7.475 7.136 2.756 + 10DA N3 312 7.335 6.986 2.742 + 10DA C4 313 7.198 6.974 2.735 + 10DA C3' 314 7.090 6.492 2.723 + 10DA H3' 315 6.998 6.437 2.738 + 10DA C2' 316 7.086 6.624 2.799 + 10DA H2'1 317 6.982 6.657 2.803 + 10DA H2'2 318 7.122 6.616 2.900 + 10DA O3' 319 7.200 6.408 2.752 + 11DC P 320 7.237 6.361 2.901 + 11DC O1P 321 7.308 6.232 2.892 + 11DC O2P 322 7.124 6.380 2.993 + 11DC O5' 323 7.344 6.473 2.933 + 11DC C5' 324 7.462 6.483 2.855 + 11DC H5'1 325 7.438 6.533 2.761 + 11DC H5'2 326 7.501 6.384 2.834 + 11DC C4' 327 7.568 6.561 2.931 + 11DC H4' 328 7.662 6.549 2.878 + 11DC O4' 329 7.533 6.699 2.934 + 11DC C1' 330 7.518 6.741 3.069 + 11DC H1' 331 7.608 6.795 3.100 + 11DC N1 332 7.399 6.830 3.078 + 11DC C6 333 7.271 6.780 3.069 + 11DC H6 334 7.257 6.673 3.059 + 11DC C5 335 7.164 6.863 3.071 + 11DC H5 336 7.064 6.824 3.062 + 11DC C4 337 7.190 7.002 3.082 + 11DC N4 338 7.090 7.085 3.081 + 11DC H41 339 7.109 7.185 3.089 + 11DC H42 340 6.996 7.050 3.066 + 11DC N3 341 7.311 7.053 3.087 + 11DC C2 342 7.417 6.969 3.084 + 11DC O2 343 7.530 7.019 3.082 + 11DC C3' 344 7.591 6.511 3.073 + 11DC H3' 345 7.550 6.411 3.087 + 11DC C2' 346 7.509 6.612 3.153 + 11DC H2'1 347 7.408 6.575 3.162 + 11DC H2'2 348 7.548 6.626 3.254 + 11DC O3' 349 7.732 6.509 3.094 + 12DC P 350 7.798 6.498 3.238 + 12DC O1P 351 7.934 6.440 3.222 + 12DC O2P 352 7.704 6.433 3.331 + 12DC O5' 353 7.812 6.652 3.273 + 12DC C5' 354 7.893 6.737 3.192 + 12DC H5'1 355 7.840 6.763 3.100 + 12DC H5'2 356 7.984 6.684 3.164 + 12DC C4' 357 7.937 6.864 3.264 + 12DC H4' 358 8.022 6.906 3.210 + 12DC O4' 359 7.831 6.959 3.265 + 12DC C1' 360 7.791 6.985 3.399 + 12DC H1' 361 7.834 7.081 3.431 + 12DC N1 362 7.642 6.991 3.406 + 12DC C6 363 7.566 6.877 3.396 + 12DC H6 364 7.615 6.782 3.379 + 12DC C5 365 7.431 6.882 3.407 + 12DC H5 366 7.372 6.793 3.400 + 12DC C4 367 7.373 7.011 3.426 + 12DC N4 368 7.244 7.022 3.436 + 12DC H41 369 7.205 7.115 3.447 + 12DC H42 370 7.185 6.942 3.429 + 12DC N3 371 7.444 7.122 3.432 + 12DC C2 372 7.579 7.115 3.422 + 12DC O2 373 7.643 7.219 3.431 + 12DC C3' 374 7.980 6.835 3.408 + 12DC H3' 375 8.002 6.729 3.422 + 12DC C2' 376 7.853 6.873 3.484 + 12DC H2'1 377 7.790 6.786 3.491 + 12DC H2'2 378 7.874 6.907 3.585 + 12DC O3' 379 8.096 6.910 3.439 + 13DC P 380 8.153 6.926 3.587 + 13DC O1P 381 8.301 6.938 3.578 + 13DC O2P 382 8.092 6.824 3.675 + 13DC O5' 383 8.091 7.069 3.622 + 13DC C5' 384 8.121 7.182 3.541 + 13DC H5'1 385 8.074 7.170 3.443 + 13DC H5'2 386 8.229 7.188 3.526 + 13DC C4' 387 8.075 7.314 3.602 + 13DC H4' 388 8.118 7.395 3.543 + 13DC O4' 389 7.932 7.325 3.599 + 13DC C1' 390 7.882 7.336 3.731 + 13DC H1' 391 7.859 7.441 3.754 + 13DC N1 392 7.760 7.252 3.744 + 13DC C6 393 7.768 7.115 3.731 + 13DC H6 394 7.865 7.072 3.711 + 13DC C5 395 7.657 7.038 3.739 + 13DC H5 396 7.662 6.932 3.724 + 13DC C4 397 7.533 7.105 3.762 + 13DC N4 398 7.424 7.036 3.770 + 13DC H41 399 7.338 7.088 3.782 + 13DC H42 400 7.424 6.937 3.752 + 13DC N3 401 7.523 7.235 3.774 + 13DC C2 402 7.635 7.311 3.764 + 13DC O2 403 7.622 7.433 3.774 + 13DC C3' 404 8.123 7.329 3.746 + 13DC H3' 405 8.203 7.259 3.769 + 13DC C2' 406 7.996 7.291 3.823 + 13DC H2'1 407 7.997 7.183 3.838 + 13DC H2'2 408 7.990 7.339 3.919 + 13DC O3' 409 8.169 7.462 3.767 + 14DT P 410 8.201 7.521 3.911 + 14DT O1P 411 8.298 7.632 3.898 + 14DT O2P 412 8.231 7.410 4.005 + 14DT O5' 413 8.059 7.583 3.946 + 14DT C5' 414 8.005 7.683 3.861 + 14DT H5'1 415 7.972 7.639 3.767 + 14DT H5'2 416 8.082 7.757 3.839 + 14DT C4' 417 7.889 7.757 3.927 + 14DT H4' 418 7.864 7.844 3.867 + 14DT O4' 419 7.773 7.674 3.932 + 14DT C1' 420 7.731 7.660 4.066 + 14DT H1' 421 7.647 7.728 4.085 + 14DT N1 422 7.688 7.519 4.088 + 14DT C6 423 7.780 7.416 4.092 + 14DT H6 424 7.885 7.439 4.084 + 14DT C5 425 7.741 7.287 4.104 + 14DT C7 426 7.845 7.177 4.113 + 14DT H71 427 7.946 7.218 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458 7.474 7.498 4.433 + 15DG C6 459 7.412 7.368 4.441 + 15DG O6 460 7.463 7.256 4.442 + 15DG N1 461 7.274 7.374 4.449 + 15DG H1 462 7.225 7.287 4.457 + 15DG C2 463 7.203 7.489 4.446 + 15DG N2 464 7.074 7.478 4.457 + 15DG H21 465 7.030 7.386 4.466 + 15DG H22 466 7.019 7.562 4.463 + 15DG N3 467 7.255 7.611 4.434 + 15DG C4 468 7.392 7.609 4.429 + 15DG C3' 469 7.513 8.085 4.414 + 15DG H3' 470 7.603 8.144 4.433 + 15DG C2' 471 7.520 7.953 4.489 + 15DG H2'1 472 7.624 7.921 4.493 + 15DG H2'2 473 7.482 7.958 4.590 + 15DG O3' 474 7.398 8.164 4.438 + 16DA P 475 7.353 8.211 4.583 + 16DA O1P 476 7.288 8.342 4.568 + 16DA O2P 477 7.466 8.198 4.678 + 16DA O5' 478 7.244 8.101 4.616 + 16DA C5' 479 7.129 8.088 4.534 + 16DA H5'1 480 7.156 8.038 4.441 + 16DA H5'2 481 7.092 8.187 4.510 + 16DA C4' 482 7.015 8.011 4.600 + 16DA H4' 483 6.925 8.030 4.541 + 16DA O4' 484 7.039 7.871 4.605 + 16DA C1' 485 7.056 7.829 4.740 + 16DA H1' 486 6.968 7.772 4.772 + 16DA N9 487 7.177 7.744 4.752 + 16DA C8 488 7.310 7.781 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3.439 + 22DG N9 1724 7.122 7.730 3.483 + 22DG C8 1725 6.993 7.684 3.489 + 22DG H8 1726 6.910 7.752 3.501 + 22DG N7 1727 6.979 7.555 3.478 + 22DG C5 1728 7.112 7.510 3.466 + 22DG C6 1729 7.167 7.379 3.452 + 22DG O6 1730 7.109 7.271 3.442 + 22DG N1 1731 7.305 7.377 3.451 + 22DG H1 1732 7.352 7.288 3.444 + 22DG C2 1733 7.382 7.488 3.458 + 22DG N2 1734 7.511 7.472 3.453 + 22DG H21 1735 7.553 7.380 3.445 + 22DG H22 1736 7.566 7.556 3.454 + 22DG N3 1737 7.336 7.612 3.466 + 22DG C4 1738 7.199 7.617 3.472 + 22DG C3' 1739 7.078 8.096 3.481 + 22DG H3' 1740 6.981 8.144 3.471 + 22DG C2' 1741 7.079 7.964 3.402 + 22DG H2'1 1742 6.977 7.927 3.397 + 22DG H2'2 1743 7.113 7.975 3.300 + 22DG O3' 1744 7.181 8.191 3.451 + 23DG P 1745 7.229 8.226 3.303 + 23DG O1P 1746 7.301 8.355 3.306 + 23DG O2P 1747 7.115 8.210 3.210 + 23DG O5' 1748 7.334 8.110 3.278 + 23DG C5' 1749 7.448 8.097 3.361 + 23DG H5'1 1750 7.420 8.052 3.456 + 23DG H5'2 1751 7.489 8.196 3.382 + 23DG C4' 1752 7.559 8.014 3.297 + 23DG H4' 1753 7.651 8.028 3.354 + 23DG O4' 1754 7.525 7.876 3.298 + 23DG C1' 1755 7.517 7.827 3.165 + 23DG H1' 1756 7.608 7.771 3.141 + 23DG N9 1757 7.399 7.739 3.150 + 23DG C8 1758 7.266 7.774 3.148 + 23DG H8 1759 7.235 7.877 3.158 + 23DG N7 1760 7.183 7.675 3.133 + 23DG C5 1761 7.267 7.564 3.124 + 23DG C6 1762 7.238 7.424 3.109 + 23DG O6 1763 7.130 7.367 3.099 + 23DG N1 1764 7.350 7.344 3.106 + 23DG H1 1765 7.336 7.245 3.099 + 23DG C2 1766 7.477 7.392 3.117 + 23DG N2 1767 7.572 7.303 3.118 + 23DG H21 1768 7.552 7.204 3.113 + 23DG H22 1769 7.665 7.338 3.136 + 23DG N3 1770 7.509 7.520 3.127 + 23DG C4 1771 7.400 7.602 3.133 + 23DG C3' 1772 7.584 8.059 3.152 + 23DG H3' 1773 7.538 8.156 3.133 + 23DG C2' 1774 7.507 7.951 3.077 + 23DG H2'1 1775 7.404 7.983 3.066 + 23DG H2'2 1776 7.547 7.931 2.979 + 23DG O3' 1777 7.723 8.069 3.123 + 24DT P 1778 7.779 8.078 2.974 + 24DT O1P 1779 7.908 8.151 2.973 + 24DT O2P 1780 7.674 8.124 2.882 + 24DT O5' 1781 7.809 7.925 2.942 + 24DT C5' 1782 7.898 7.849 3.023 + 24DT H5'1 1783 7.850 7.824 3.117 + 24DT H5'2 1784 7.987 7.909 3.045 + 24DT C4' 1785 7.944 7.720 2.953 + 24DT H4' 1786 8.029 7.680 3.009 + 24DT O4' 1787 7.838 7.624 2.952 + 24DT C1' 1788 7.799 7.596 2.819 + 24DT H1' 1789 7.841 7.499 2.790 + 24DT N1 1790 7.650 7.591 2.809 + 24DT C6 1791 7.573 7.706 2.810 + 24DT H6 1792 7.622 7.802 2.824 + 24DT C5 1793 7.438 7.702 2.794 + 24DT C7 1794 7.358 7.831 2.787 + 24DT H71 1795 7.423 7.918 2.787 + 24DT H72 1796 7.299 7.831 2.696 + 24DT H73 1797 7.290 7.836 2.872 + 24DT C4 1798 7.369 7.574 2.780 + 24DT O4 1799 7.248 7.557 2.766 + 24DT N3 1800 7.451 7.464 2.782 + 24DT H3 1801 7.406 7.374 2.774 + 24DT C2 1802 7.589 7.465 2.792 + 24DT O2 1803 7.651 7.360 2.782 + 24DT C3' 1804 7.988 7.747 2.808 + 24DT H3' 1805 8.005 7.854 2.792 + 24DT C2' 1806 7.864 7.704 2.732 + 24DT H2'1 1807 7.800 7.791 2.718 + 24DT H2'2 1808 7.887 7.664 2.634 + 24DT O3' 1809 8.108 7.678 2.777 + 25DT P 1810 8.163 7.660 2.628 + 25DT O1P 1811 8.310 7.644 2.629 + 25DT O2P 1812 8.104 7.761 2.537 + 25DT O5' 1813 8.099 7.519 2.592 + 25DT C5' 1814 8.132 7.405 2.671 + 25DT H5'1 1815 8.088 7.415 2.770 + 25DT H5'2 1816 8.240 7.398 2.681 + 25DT C4' 1817 8.081 7.275 2.607 + 25DT H4' 1818 8.121 7.191 2.664 + 25DT O4' 1819 7.939 7.272 2.612 + 25DT C1' 1820 7.886 7.257 2.482 + 25DT H1' 1821 7.864 7.151 2.463 + 25DT N1 1822 7.763 7.339 2.470 + 25DT C6 1823 7.771 7.477 2.465 + 25DT H6 1824 7.867 7.525 2.472 + 25DT C5 1825 7.660 7.554 2.452 + 25DT C7 1826 7.673 7.705 2.441 + 25DT H71 1827 7.778 7.735 2.438 + 25DT H72 1828 7.624 7.738 2.350 + 25DT H73 1829 7.623 7.752 2.526 + 25DT C4 1830 7.528 7.492 2.447 + 25DT O4 1831 7.422 7.554 2.439 + 25DT N3 1832 7.528 7.355 2.455 + 25DT H3 1833 7.438 7.309 2.452 + 25DT C2 1834 7.639 7.274 2.466 + 25DT O2 1835 7.626 7.151 2.470 + 25DT C3' 1836 8.126 7.263 2.460 + 25DT H3' 1837 8.204 7.336 2.437 + 25DT C2' 1838 7.998 7.301 2.387 + 25DT H2'1 1839 8.000 7.408 2.372 + 25DT H2'2 1840 7.988 7.255 2.290 + 25DT O3' 1841 8.175 7.133 2.433 + 26DA P 1842 8.199 7.078 2.285 + 26DA O1P 1843 8.306 6.977 2.290 + 26DA O2P 1844 8.213 7.191 2.191 + 26DA O5' 1845 8.059 7.006 2.259 + 26DA C5' 1846 8.015 6.904 2.346 + 26DA H5'1 1847 7.979 6.947 2.439 + 26DA H5'2 1848 8.100 6.839 2.370 + 26DA C4' 1849 7.907 6.816 2.284 + 26DA H4' 1850 7.901 6.726 2.346 + 26DA O4' 1851 7.779 6.880 2.283 + 26DA C1' 1852 7.738 6.905 2.149 + 26DA H1' 1853 7.656 6.838 2.121 + 26DA N9 1854 7.693 7.046 2.140 + 26DA C8 1855 7.770 7.160 2.140 + 26DA H8 1856 7.878 7.155 2.146 + 26DA N7 1857 7.703 7.272 2.132 + 26DA C5 1858 7.570 7.227 2.123 + 26DA C6 1859 7.444 7.289 2.109 + 26DA N6 1860 7.425 7.419 2.100 + 26DA H61 1861 7.330 7.452 2.094 + 26DA H62 1862 7.502 7.485 2.106 + 26DA N1 1863 7.332 7.218 2.098 + 26DA C2 1864 7.341 7.086 2.106 + 26DA H2 1865 7.248 7.032 2.097 + 26DA N3 1866 7.450 7.012 2.125 + 26DA C4 1867 7.563 7.090 2.130 + 26DA C3' 1868 7.938 6.772 2.142 + 26DA H3' 1869 8.045 6.778 2.120 + 26DA C2' 1870 7.860 6.877 2.061 + 26DA H2'1 1871 7.923 6.965 2.048 + 26DA H2'2 1872 7.831 6.840 1.963 + 26DA O3' 1873 7.891 6.639 2.130 + 27DG P 1874 7.881 6.563 1.992 + 27DG O1P 1875 7.889 6.419 2.023 + 27DG O2P 1876 7.976 6.623 1.895 + 27DG O5' 1877 7.733 6.599 1.950 + 27DG C5' 1878 7.623 6.554 2.029 + 27DG H5'1 1879 7.612 6.616 2.118 + 27DG H5'2 1880 7.640 6.451 2.061 + 27DG C4' 1881 7.492 6.556 1.950 + 27DG H4' 1882 7.418 6.497 2.004 + 27DG O4' 1883 7.443 6.689 1.940 + 27DG C1' 1884 7.434 6.728 1.804 + 27DG H1' 1885 7.330 6.722 1.771 + 27DG N9 1886 7.482 6.868 1.792 + 27DG C8 1887 7.610 6.917 1.792 + 27DG H8 1888 7.696 6.852 1.797 + 27DG N7 1889 7.620 7.048 1.789 + 27DG C5 1890 7.486 7.089 1.781 + 27DG C6 1891 7.426 7.220 1.773 + 27DG O6 1892 7.480 7.331 1.773 + 27DG N1 1893 7.288 7.217 1.764 + 27DG H1 1894 7.239 7.305 1.760 + 27DG C2 1895 7.215 7.103 1.764 + 27DG N2 1896 7.087 7.115 1.747 + 27DG H21 1897 7.044 7.207 1.737 + 27DG H22 1898 7.035 7.030 1.736 + 27DG N3 1899 7.265 6.981 1.773 + 27DG C4 1900 7.401 6.980 1.782 + 27DG C3' 1901 7.510 6.498 1.809 + 27DG H3' 1902 7.604 6.444 1.801 + 27DG C2' 1903 7.519 6.627 1.727 + 27DG H2'1 1904 7.624 6.658 1.724 + 27DG H2'2 1905 7.485 6.616 1.625 + 27DG O3' 1906 7.404 6.406 1.778 + 28DC P 1907 7.369 6.361 1.628 + 28DC O1P 1908 7.299 6.231 1.630 + 28DC O2P 1909 7.490 6.375 1.545 + 28DC O5' 1910 7.263 6.474 1.590 + 28DC C5' 1911 7.149 6.493 1.672 + 28DC H5'1 1912 7.178 6.546 1.763 + 28DC H5'2 1913 7.109 6.397 1.701 + 28DC C4' 1914 7.036 6.571 1.604 + 28DC H4' 1915 6.946 6.558 1.666 + 28DC O4' 1916 7.066 6.710 1.600 + 28DC C1' 1917 7.078 6.752 1.466 + 28DC H1' 1918 6.988 6.806 1.437 + 28DC N1 1919 7.196 6.843 1.455 + 28DC C6 1920 7.324 6.794 1.464 + 28DC H6 1921 7.340 6.688 1.477 + 28DC C5 1922 7.429 6.879 1.458 + 28DC H5 1923 7.530 6.841 1.467 + 28DC C4 1924 7.401 7.017 1.447 + 28DC N4 1925 7.497 7.103 1.448 + 28DC H41 1926 7.473 7.201 1.437 + 28DC H42 1927 7.592 7.071 1.442 + 28DC N3 1928 7.279 7.067 1.438 + 28DC C2 1929 7.175 6.981 1.442 + 28DC O2 1930 7.062 7.030 1.434 + 28DC C3' 1931 7.006 6.524 1.461 + 28DC H3' 1932 7.043 6.423 1.444 + 28DC C2' 1933 7.088 6.625 1.382 + 28DC H2'1 1934 7.190 6.588 1.374 + 28DC H2'2 1935 7.052 6.641 1.281 + 28DC O3' 1936 6.865 6.526 1.441 + 29DA P 1937 6.795 6.537 1.298 + 29DA O1P 1938 6.655 6.493 1.314 + 29DA O2P 1939 6.879 6.477 1.192 + 29DA O5' 1940 6.794 6.695 1.279 + 29DA C5' 1941 6.719 6.779 1.366 + 29DA H5'1 1942 6.782 6.813 1.449 + 29DA H5'2 1943 6.635 6.724 1.408 + 29DA C4' 1944 6.663 6.900 1.291 + 29DA H4' 1945 6.582 6.941 1.353 + 29DA O4' 1946 6.760 7.001 1.273 + 29DA C1' 1947 6.796 7.011 1.136 + 29DA H1' 1948 6.762 7.107 1.097 + 29DA N9 1949 6.944 7.003 1.124 + 29DA C8 1950 7.026 6.893 1.131 + 29DA H8 1951 6.987 6.793 1.144 + 29DA N7 1952 7.153 6.918 1.117 + 29DA C5 1953 7.155 7.058 1.104 + 29DA C6 1954 7.256 7.155 1.090 + 29DA N6 1955 7.385 7.129 1.088 + 29DA H61 1956 7.449 7.207 1.083 + 29DA H62 1957 7.418 7.034 1.103 + 29DA N1 1958 7.227 7.284 1.077 + 29DA C2 1959 7.099 7.320 1.077 + 29DA H2 1960 7.080 7.425 1.065 + 29DA N3 1961 6.993 7.242 1.092 + 29DA C4 1962 7.028 7.110 1.107 + 29DA C3' 1963 6.607 6.861 1.154 + 29DA H3' 1964 6.590 6.754 1.146 + 29DA C2' 1965 6.725 6.897 1.064 + 29DA H2'1 1966 6.789 6.810 1.053 + 29DA H2'2 1967 6.693 6.927 0.965 + 29DA O3' 1968 6.485 6.930 1.131 + 30DT P 1969 6.418 6.941 0.988 + 30DT O1P 1970 6.276 6.974 1.012 + 30DT O2P 1971 6.453 6.821 0.909 + 30DT O5' 1972 6.490 7.073 0.933 + 30DT C5' 1973 6.481 7.194 1.008 + 30DT H5'1 1974 6.537 7.184 1.101 + 30DT H5'2 1975 6.377 7.212 1.033 + 30DT C4' 1976 6.529 7.318 0.934 + 30DT H4' 1977 6.497 7.405 0.991 + 30DT O4' 1978 6.671 7.319 0.929 + 30DT C1' 1979 6.713 7.330 0.795 + 30DT H1' 1980 6.737 7.435 0.772 + 30DT N1 1981 6.834 7.245 0.779 + 30DT C6 1982 6.824 7.107 0.786 + 30DT H6 1983 6.727 7.063 0.806 + 30DT C5 1984 6.932 7.028 0.768 + 30DT C7 1985 6.916 6.877 0.775 + 30DT H71 1986 6.953 6.832 0.684 + 30DT H72 1987 6.976 6.837 0.858 + 30DT H73 1988 6.812 6.848 0.788 + 30DT C4 1989 7.063 7.086 0.742 + 30DT O4 1990 7.166 7.024 0.716 + 30DT N3 1991 7.067 7.224 0.746 + 30DT H3 1992 7.157 7.269 0.735 + 30DT C2 1993 6.958 7.307 0.763 + 30DT O2 1994 6.974 7.428 0.760 + 30DT C3' 1995 6.473 7.329 0.792 + 30DT H3' 1996 6.390 7.259 0.777 + 30DT C2' 1997 6.593 7.285 0.710 + 30DT H2'1 1998 6.589 7.178 0.697 + 30DT H2'2 1999 6.594 7.331 0.612 + 30DT O3' 2000 6.427 7.461 0.771 + 31DC P 2001 6.384 7.520 0.629 + 31DC O1P 2002 6.278 7.620 0.654 + 31DC O2P 2003 6.358 7.410 0.533 + 31DC O5' 2004 6.517 7.594 0.586 + 31DC C5' 2005 6.567 7.703 0.662 + 31DC H5'1 2006 6.596 7.668 0.761 + 31DC H5'2 2007 6.487 7.777 0.674 + 31DC C4' 2008 6.686 7.772 0.595 + 31DC H4' 2009 6.709 7.863 0.650 + 31DC O4' 2010 6.799 7.685 0.601 + 31DC C1' 2011 6.854 7.670 0.471 + 31DC H1' 2012 6.936 7.741 0.458 + 31DC N1 2013 6.902 7.529 0.455 + 31DC C6 2014 6.813 7.425 0.462 + 31DC H6 2015 6.710 7.447 0.483 + 31DC C5 2016 6.855 7.297 0.444 + 31DC H5 2017 6.785 7.215 0.449 + 31DC C4 2018 6.994 7.277 0.420 + 31DC N4 2019 7.042 7.157 0.408 + 31DC H41 2020 7.142 7.148 0.398 + 31DC H42 2021 6.984 7.077 0.422 + 31DC N3 2022 7.081 7.375 0.413 + 31DC C2 2023 7.037 7.503 0.430 + 31DC O2 2024 7.120 7.593 0.416 + 31DC C3' 2025 6.654 7.807 0.449 + 31DC H3' 2026 6.549 7.788 0.428 + 31DC C2' 2027 6.739 7.704 0.376 + 31DC H2'1 2028 6.676 7.617 0.355 + 31DC H2'2 2029 6.779 7.741 0.283 + 31DC O3' 2030 6.682 7.944 0.419 + 32DT P 2031 6.686 8.000 0.269 + 32DT O1P 2032 6.656 8.145 0.268 + 32DT O2P 2033 6.607 7.910 0.181 + 32DT O5' 2034 6.839 7.982 0.233 + 32DT C5' 2035 6.939 8.042 0.314 + 32DT H5'1 2036 6.943 7.993 0.411 + 32DT H5'2 2037 6.913 8.147 0.330 + 32DT C4' 2038 7.078 8.037 0.250 + 32DT H4' 2039 7.145 8.099 0.310 + 32DT O4' 2040 7.129 7.904 0.249 + 32DT C1' 2041 7.155 7.863 0.116 + 32DT H1' 2042 7.262 7.876 0.096 + 32DT N1 2043 7.116 7.719 0.102 + 32DT C6 2044 6.983 7.682 0.104 + 32DT H6 2045 6.908 7.758 0.115 + 32DT C5 2046 6.947 7.552 0.095 + 32DT C7 2047 6.800 7.514 0.096 + 32DT H71 2048 6.777 7.462 0.003 + 32DT H72 2049 6.780 7.447 0.179 + 32DT H73 2050 6.737 7.602 0.105 + 32DT C4 2051 7.047 7.447 0.085 + 32DT O4 2052 7.024 7.327 0.077 + 32DT N3 2053 7.178 7.491 0.083 + 32DT H3 2054 7.250 7.421 0.080 + 32DT C2 2055 7.217 7.623 0.088 + 32DT O2 2056 7.336 7.650 0.073 + 32DT C3' 2057 7.079 8.090 0.106 + 32DT H3' 2058 6.989 8.149 0.085 + 32DT C2' 2059 7.076 7.959 0.028 + 32DT H2'1 2060 6.972 7.929 0.015 + 32DT H2'2 2061 7.121 7.969 -0.071 + 32DT O3' 2062 7.194 8.169 0.086 + 33DC P 2063 7.239 8.224 -0.058 + 33DC O1P 2064 7.309 8.353 -0.036 + 33DC O2P 2065 7.125 8.217 -0.151 + 33DC O5' 2066 7.346 8.113 -0.100 + 33DC C5' 2067 7.462 8.090 -0.022 + 33DC H5'1 2068 7.433 8.046 0.074 + 33DC H5'2 2069 7.511 8.185 -0.003 + 33DC C4' 2070 7.563 7.998 -0.090 + 33DC H4' 2071 7.653 7.993 -0.028 + 33DC O4' 2072 7.509 7.867 -0.104 + 33DC C1' 2073 7.508 7.830 -0.240 + 33DC H1' 2074 7.599 7.771 -0.261 + 33DC N1 2075 7.385 7.749 -0.263 + 33DC C6 2076 7.261 7.804 -0.244 + 33DC H6 2077 7.253 7.910 -0.226 + 33DC C5 2078 7.151 7.725 -0.243 + 33DC H5 2079 7.053 7.768 -0.226 + 33DC C4 2080 7.170 7.585 -0.262 + 33DC N4 2081 7.069 7.503 -0.260 + 33DC H41 2082 7.089 7.404 -0.269 + 33DC H42 2083 6.977 7.538 -0.244 + 33DC N3 2084 7.287 7.531 -0.287 + 33DC C2 2085 7.396 7.611 -0.286 + 33DC O2 2086 7.505 7.555 -0.301 + 33DC C3' 2087 7.602 8.048 -0.230 + 33DC H3' 2088 7.577 8.154 -0.242 + 33DC C2' 2089 7.516 7.960 -0.321 + 33DC H2'1 2090 7.418 8.006 -0.333 + 33DC H2'2 2091 7.563 7.945 -0.418 + 33DC O3' 2092 7.739 8.024 -0.256 + 33DC H3T 2093 7.775 8.101 -0.307 +70533Ca2 Ca2 2094 11.550 12.511 0.878 +70534Ca2 Ca2 2095 11.872 11.421 3.575 +70535Ca2 Ca2 2096 11.855 11.425 7.311 +70536Ca2 Ca2 2097 11.709 11.409 8.418 +70537Ca2 Ca2 2098 12.251 13.073 8.152 +70538Ca2 Ca2 2099 11.361 13.242 4.987 +70539Ca2 Ca2 2100 11.218 0.245 0.135 +70540Ca2 Ca2 2101 11.443 0.439 1.169 +70541Ca2 Ca2 2102 11.851 1.806 0.295 +70542Ca2 Ca2 2103 11.362 0.801 6.013 +70543Ca2 Ca2 2104 11.953 2.453 7.810 +70544Ca2 Ca2 2105 12.643 4.564 2.340 +70545Ca2 Ca2 2106 12.348 4.918 5.948 +70546Ca2 Ca2 2107 12.207 7.093 2.474 +70547Ca2 Ca2 2108 11.166 6.139 5.638 +70548Ca2 Ca2 2109 12.033 7.608 6.026 +70549Ca2 Ca2 2110 11.922 6.356 9.745 +70550Ca2 Ca2 2111 12.428 8.586 2.862 +70551Ca2 Ca2 2112 11.610 9.322 2.688 +70552Ca2 Ca2 2113 10.737 8.759 5.118 +70553Ca2 Ca2 2114 12.555 9.296 6.047 +70554Ca2 Ca2 2115 12.530 8.784 7.069 +70555Ca2 Ca2 2116 4.667 1.206 0.026 +70556Ca2 Ca2 2117 11.067 10.363 0.879 +70557Ca2 Ca2 2118 10.936 10.222 3.605 +70558Ca2 Ca2 2119 11.016 10.574 5.979 +70559Ca2 Ca2 2120 12.255 9.984 9.873 +70560Ca2 Ca2 2121 11.336 9.869 9.656 +70561Ca2 Ca2 2122 12.068 10.910 9.345 +70562Ca2 Ca2 2123 13.945 11.427 8.859 +70563Ca2 Ca2 2124 13.486 14.355 0.033 +70564Ca2 Ca2 2125 13.707 13.025 4.656 +70565Ca2 Ca2 2126 13.467 14.247 7.342 +70566Ca2 Ca2 2127 13.633 13.953 9.428 +70567Ca2 Ca2 2128 14.244 0.457 0.977 +70568Ca2 Ca2 2129 14.204 1.077 8.611 +70569Ca2 Ca2 2130 13.959 1.670 9.769 +70570Ca2 Ca2 2131 13.679 3.436 0.446 +70571Ca2 Ca2 2132 13.753 2.385 3.734 +70572Ca2 Ca2 2133 14.172 3.082 7.051 +70573Ca2 Ca2 2134 13.699 4.456 2.351 +70574Ca2 Ca2 2135 13.299 6.806 0.350 +70575Ca2 Ca2 2136 14.071 6.041 6.779 +70576Ca2 Ca2 2137 14.295 6.606 7.164 +70577Ca2 Ca2 2138 13.967 7.220 7.338 +70578Ca2 Ca2 2139 13.700 6.014 9.216 +70579Ca2 Ca2 2140 14.023 10.847 5.108 +70580Ca2 Ca2 2141 1.575 12.100 1.013 +70581Ca2 Ca2 2142 0.837 12.562 3.209 +70582Ca2 Ca2 2143 1.607 11.745 2.891 +70583Ca2 Ca2 2144 0.263 11.701 5.534 +70584Ca2 Ca2 2145 0.634 12.741 5.882 +70585Ca2 Ca2 2146 0.419 12.710 8.037 +70586Ca2 Ca2 2147 0.618 11.150 8.813 +70587Ca2 Ca2 2148 7.499 5.563 0.032 +70588Ca2 Ca2 2149 0.173 13.344 3.451 +70589Ca2 Ca2 2150 1.664 13.764 4.690 +70590Ca2 Ca2 2151 0.427 13.581 7.404 +70591Ca2 Ca2 2152 7.989 7.680 10.257 +70592Ca2 Ca2 2153 1.481 1.190 4.057 +70593Ca2 Ca2 2154 1.313 3.576 2.681 +70594Ca2 Ca2 2155 1.363 2.488 2.688 +70595Ca2 Ca2 2156 0.443 2.243 6.389 +70596Ca2 Ca2 2157 1.194 3.385 7.077 +70597Ca2 Ca2 2158 0.239 3.015 9.533 +70598Ca2 Ca2 2159 1.371 4.625 2.711 +70599Ca2 Ca2 2160 1.864 7.252 1.556 +70600Ca2 Ca2 2161 0.973 6.353 2.322 +70601Ca2 Ca2 2162 2.000 6.037 5.128 +70602Ca2 Ca2 2163 0.985 6.672 4.721 +70603Ca2 Ca2 2164 0.199 6.601 10.298 +70604Ca2 Ca2 2165 1.819 8.342 6.156 +70605Ca2 Ca2 2166 1.176 8.489 7.541 +70606Ca2 Ca2 2167 0.081 10.473 0.668 +70607Ca2 Ca2 2168 1.879 9.758 5.059 +70608Ca2 Ca2 2169 1.059 10.173 5.821 +70609Ca2 Ca2 2170 0.467 10.051 7.789 +70610Ca2 Ca2 2171 3.339 12.615 0.819 +70611Ca2 Ca2 2172 3.845 11.561 3.375 +70612Ca2 Ca2 2173 3.312 11.723 5.326 +70613Ca2 Ca2 2174 2.047 13.844 0.313 +70614Ca2 Ca2 2175 2.980 14.188 7.719 +70615Ca2 Ca2 2176 2.794 13.522 9.789 +70616Ca2 Ca2 2177 2.667 0.270 0.017 +70617Ca2 Ca2 2178 3.386 1.054 1.823 +70618Ca2 Ca2 2179 3.040 1.777 7.758 +70619Ca2 Ca2 2180 2.504 2.690 2.170 +70620Ca2 Ca2 2181 2.587 4.181 5.961 +70621Ca2 Ca2 2182 3.926 4.829 7.944 +70622Ca2 Ca2 2183 3.485 4.989 9.105 +70623Ca2 Ca2 2184 3.028 7.480 1.469 +70624Ca2 Ca2 2185 2.452 7.241 0.037 +70625Ca2 Ca2 2186 3.374 6.425 9.530 +70626Ca2 Ca2 2187 3.452 8.250 4.393 +70627Ca2 Ca2 2188 2.293 8.022 7.098 +70628Ca2 Ca2 2189 3.811 8.879 6.319 +70629Ca2 Ca2 2190 3.349 8.343 10.299 +70630Ca2 Ca2 2191 9.394 0.453 0.394 +70631Ca2 Ca2 2192 2.640 9.733 7.893 +70632Ca2 Ca2 2193 3.666 9.552 8.476 +70633Ca2 Ca2 2194 4.502 12.382 3.563 +70634Ca2 Ca2 2195 3.924 11.160 5.467 +70635Ca2 Ca2 2196 4.336 11.658 4.633 +70636Ca2 Ca2 2197 5.169 12.369 9.948 +70637Ca2 Ca2 2198 3.782 12.584 9.732 +70638Ca2 Ca2 2199 5.513 12.871 0.788 +70639Ca2 Ca2 2200 5.727 14.289 3.353 +70640Ca2 Ca2 2201 3.930 14.254 4.817 +70641Ca2 Ca2 2202 4.422 13.963 7.897 +70642Ca2 Ca2 2203 4.372 1.883 2.164 +70643Ca2 Ca2 2204 5.146 1.159 4.824 +70644Ca2 Ca2 2205 5.395 1.896 7.884 +70645Ca2 Ca2 2206 5.400 1.271 8.305 +70646Ca2 Ca2 2207 4.920 3.624 0.629 +70647Ca2 Ca2 2208 4.022 3.229 7.501 +70648Ca2 Ca2 2209 4.877 4.491 2.309 +70649Ca2 Ca2 2210 4.288 4.541 3.468 +70650Ca2 Ca2 2211 4.150 4.672 4.818 +70651Ca2 Ca2 2212 5.146 5.234 9.952 +70652Ca2 Ca2 2213 4.950 5.867 1.511 +70653Ca2 Ca2 2214 5.439 6.326 4.346 +70654Ca2 Ca2 2215 5.480 9.085 2.470 +70655Ca2 Ca2 2216 4.748 10.542 1.292 +70656Ca2 Ca2 2217 4.022 10.917 9.180 +70657Ca2 Ca2 2218 11.244 3.558 0.209 +70658Ca2 Ca2 2219 7.173 12.112 1.020 +70659Ca2 Ca2 2220 6.382 12.461 0.608 +70660Ca2 Ca2 2221 7.164 12.724 6.380 +70661Ca2 Ca2 2222 5.768 14.102 0.869 +70662Ca2 Ca2 2223 6.019 14.400 8.923 +70663Ca2 Ca2 2224 6.578 0.406 5.101 +70664Ca2 Ca2 2225 7.215 1.329 4.681 +70665Ca2 Ca2 2226 6.529 1.859 6.803 +70666Ca2 Ca2 2227 6.971 0.889 8.277 +70667Ca2 Ca2 2228 6.859 0.537 10.295 +70668Ca2 Ca2 2229 6.250 2.234 8.803 +70669Ca2 Ca2 2230 5.857 4.177 4.838 +70670Ca2 Ca2 2231 6.908 4.212 4.709 +70671Ca2 Ca2 2232 6.810 5.134 9.378 +70672Ca2 Ca2 2233 6.146 7.093 1.149 +70673Ca2 Ca2 2234 5.863 6.600 2.027 +70674Ca2 Ca2 2235 6.117 6.147 4.715 +70675Ca2 Ca2 2236 7.288 6.743 6.923 +70676Ca2 Ca2 2237 5.770 6.293 7.395 +70677Ca2 Ca2 2238 6.738 8.153 2.067 +70678Ca2 Ca2 2239 6.918 8.097 6.432 +70679Ca2 Ca2 2240 7.234 10.488 1.688 +70680Ca2 Ca2 2241 7.647 12.565 3.030 +70681Ca2 Ca2 2242 8.868 11.059 3.239 +70682Ca2 Ca2 2243 7.804 14.017 4.960 +70683Ca2 Ca2 2244 8.261 14.203 3.986 +70684Ca2 Ca2 2245 8.321 0.785 2.697 +70685Ca2 Ca2 2246 9.399 0.286 4.474 +70686Ca2 Ca2 2247 9.161 0.188 5.918 +70687Ca2 Ca2 2248 7.844 3.162 0.689 +70688Ca2 Ca2 2249 8.507 3.482 8.145 +70689Ca2 Ca2 2250 7.626 3.215 10.231 +70690Ca2 Ca2 2251 8.244 5.258 3.989 +70691Ca2 Ca2 2252 8.331 5.597 8.630 +70692Ca2 Ca2 2253 7.696 6.612 2.599 +70693Ca2 Ca2 2254 7.802 6.633 3.899 +70694Ca2 Ca2 2255 8.974 6.445 5.734 +70695Ca2 Ca2 2256 8.123 6.805 7.313 +70696Ca2 Ca2 2257 8.365 7.560 6.775 +70697Ca2 Ca2 2258 8.420 7.445 1.583 +70698Ca2 Ca2 2259 7.650 8.962 2.996 +70699Ca2 Ca2 2260 8.943 9.834 4.510 +70700Ca2 Ca2 2261 8.846 10.595 8.561 +70701Ca2 Ca2 2262 8.519 9.503 9.749 +70702Ca2 Ca2 2263 10.847 12.443 4.700 +70703Ca2 Ca2 2264 9.331 12.173 4.232 +70704Ca2 Ca2 2265 10.296 12.390 3.647 +70705Ca2 Ca2 2266 9.600 11.282 8.513 +70706Ca2 Ca2 2267 10.558 12.949 7.831 +70707Ca2 Ca2 2268 9.718 12.697 0.101 +70708Ca2 Ca2 2269 9.634 14.056 4.931 +70709Ca2 Ca2 2270 10.902 1.737 2.786 +70710Ca2 Ca2 2271 9.455 0.563 2.702 +70711Ca2 Ca2 2272 9.476 1.568 6.187 +70712Ca2 Ca2 2273 10.358 0.545 6.882 +70713Ca2 Ca2 2274 10.175 0.843 7.798 +70714Ca2 Ca2 2275 9.793 2.371 2.725 +70715Ca2 Ca2 2276 9.542 2.957 4.596 +70716Ca2 Ca2 2277 9.623 4.528 1.756 +70717Ca2 Ca2 2278 10.897 5.208 2.736 +70718Ca2 Ca2 2279 10.092 5.192 5.833 +70719Ca2 Ca2 2280 9.576 5.171 8.222 +70720Ca2 Ca2 2281 10.313 4.600 8.953 +70721Ca2 Ca2 2282 10.478 7.165 9.177 +70722Ca2 Ca2 2283 10.047 9.055 9.531 +70723Ca2 Ca2 2284 10.141 9.549 1.753 +70724Ca2 Ca2 2285 10.275 10.064 7.862 +70725CXY CXY 2286 12.341 12.591 0.778 +70726CXY CXY 2287 12.003 14.464 0.714 +70727CXY CXY 2288 11.379 14.277 0.103 +70728CXY CXY 2289 12.428 14.335 3.275 +70729CXY CXY 2290 11.509 13.823 4.386 +70730CXY CXY 2291 12.646 12.932 4.269 +70731CXY CXY 2292 12.055 14.450 6.868 +70732CXY CXY 2293 12.142 14.335 8.384 +70733CXY CXY 2294 4.722 7.203 0.185 +70734CXY CXY 2295 12.175 1.344 1.298 +70735CXY CXY 2296 11.863 1.802 3.782 +70736CXY CXY 2297 11.092 1.018 6.733 +70737CXY CXY 2298 12.785 0.882 7.250 +70738CXY CXY 2299 11.120 0.501 9.130 +70739CXY CXY 2300 11.820 0.854 9.533 +70740CXY CXY 2301 11.519 2.678 0.157 +70741CXY CXY 2302 12.224 2.812 3.415 +70742CXY CXY 2303 11.036 2.972 3.524 +70743CXY CXY 2304 11.411 3.188 5.514 +70744CXY CXY 2305 11.250 2.212 7.287 +70745CXY CXY 2306 4.869 10.724 0.153 +70746CXY CXY 2307 12.253 5.116 1.356 +70747CXY CXY 2308 11.336 5.273 1.699 +70748CXY CXY 2309 12.467 5.353 3.233 +70749CXY CXY 2310 11.647 5.619 2.875 +70750CXY CXY 2311 11.784 4.324 4.077 +70751CXY CXY 2312 11.812 4.885 6.888 +70752CXY CXY 2313 11.827 5.118 5.619 +70753CXY CXY 2314 12.597 3.966 8.833 +70754CXY CXY 2315 11.944 3.903 8.159 +70755CXY CXY 2316 11.872 7.386 3.357 +70756CXY CXY 2317 12.360 6.881 3.491 +70757CXY CXY 2318 11.549 5.872 5.658 +70758CXY CXY 2319 12.297 6.676 7.172 +70759CXY CXY 2320 11.758 5.796 8.812 +70760CXY CXY 2321 12.562 6.687 9.754 +70761CXY CXY 2322 12.796 7.955 1.553 +70762CXY CXY 2323 11.414 8.203 7.314 +70763CXY CXY 2324 11.634 8.502 6.608 +70764CXY CXY 2325 12.138 8.711 9.971 +70765CXY CXY 2326 11.508 9.130 9.878 +70766CXY CXY 2327 11.290 10.885 1.248 +70767CXY CXY 2328 11.940 10.126 2.825 +70768CXY CXY 2329 11.151 10.734 5.563 +70769CXY CXY 2330 12.170 10.211 6.038 +70770CXY CXY 2331 13.417 12.136 0.464 +70771CXY CXY 2332 14.060 11.958 5.712 +70772CXY CXY 2333 12.752 12.611 8.692 +70773CXY CXY 2334 12.809 12.655 10.202 +70774CXY CXY 2335 12.914 14.057 0.653 +70775CXY CXY 2336 13.671 14.200 2.966 +70776CXY CXY 2337 13.985 14.099 1.969 +70777CXY CXY 2338 13.100 13.874 4.663 +70778CXY CXY 2339 0.129 14.234 5.364 +70779CXY CXY 2340 13.732 14.310 8.872 +70780CXY CXY 2341 12.775 0.871 0.794 +70781CXY CXY 2342 14.255 1.673 2.412 +70782CXY CXY 2343 14.212 1.337 3.475 +70783CXY CXY 2344 14.540 0.646 5.782 +70784CXY CXY 2345 13.036 0.335 6.326 +70785CXY CXY 2346 14.167 0.198 8.488 +70786CXY CXY 2347 14.338 1.100 9.295 +70787CXY CXY 2348 13.527 1.889 10.281 +70788CXY CXY 2349 14.127 3.263 3.196 +70789CXY CXY 2350 12.804 3.605 3.671 +70790CXY CXY 2351 12.909 3.259 6.495 +70791CXY CXY 2352 13.793 1.932 7.851 +70792CXY CXY 2353 14.490 2.430 9.523 +70793CXY CXY 2354 13.679 5.218 1.028 +70794CXY CXY 2355 13.450 4.285 2.671 +70795CXY CXY 2356 14.348 4.792 2.801 +70796CXY CXY 2357 13.849 4.100 4.646 +70797CXY CXY 2358 14.570 5.568 6.743 +70798CXY CXY 2359 12.854 5.129 9.531 +70799CXY CXY 2360 13.070 7.186 1.749 +70800CXY CXY 2361 13.171 5.899 2.515 +70801CXY CXY 2362 13.285 6.480 8.777 +70802CXY CXY 2363 5.585 0.329 0.329 +70803CXY CXY 2364 14.086 8.889 5.164 +70804CXY CXY 2365 14.366 9.325 7.727 +70805CXY CXY 2366 14.205 10.821 0.351 +70806CXY CXY 2367 13.661 10.473 5.060 +70807CXY CXY 2368 13.620 10.297 10.146 +70808CXY CXY 2369 0.844 11.212 1.783 +70809CXY CXY 2370 1.272 12.677 2.500 +70810CXY CXY 2371 0.071 11.599 4.395 +70811CXY CXY 2372 1.417 11.203 5.616 +70812CXY CXY 2373 0.795 11.166 9.215 +70813CXY CXY 2374 1.465 11.565 8.766 +70814CXY CXY 2375 1.002 12.012 9.054 +70815CXY CXY 2376 7.576 4.656 0.129 +70816CXY CXY 2377 0.911 12.629 9.537 +70817CXY CXY 2378 1.669 12.956 0.761 +70818CXY CXY 2379 0.040 14.467 1.810 +70819CXY CXY 2380 1.297 14.394 1.850 +70820CXY CXY 2381 0.585 0.753 3.499 +70821CXY CXY 2382 0.805 1.555 3.936 +70822CXY CXY 2383 0.346 1.289 6.097 +70823CXY CXY 2384 1.339 1.931 8.377 +70824CXY CXY 2385 0.598 0.429 7.975 +70825CXY CXY 2386 1.046 3.091 1.822 +70826CXY CXY 2387 1.342 3.743 4.237 +70827CXY CXY 2388 0.403 3.222 6.660 +70828CXY CXY 2389 1.597 2.121 9.812 +70829CXY CXY 2390 1.278 5.387 3.680 +70830CXY CXY 2391 1.310 5.616 8.012 +70831CXY CXY 2392 1.889 5.050 8.199 +70832CXY CXY 2393 1.374 4.601 7.381 +70833CXY CXY 2394 0.949 6.538 0.856 +70834CXY CXY 2395 1.364 7.205 1.735 +70835CXY CXY 2396 1.983 6.404 5.705 +70836CXY CXY 2397 0.963 7.203 5.377 +70837CXY CXY 2398 1.308 7.042 5.981 +70838CXY CXY 2399 0.820 6.196 7.792 +70839CXY CXY 2400 1.708 8.023 0.780 +70840CXY CXY 2401 0.584 7.783 0.198 +70841CXY CXY 2402 0.636 8.576 0.268 +70842CXY CXY 2403 0.370 8.033 1.681 +70843CXY CXY 2404 1.805 9.313 1.400 +70844CXY CXY 2405 0.624 7.633 3.612 +70845CXY CXY 2406 0.328 9.076 3.614 +70846CXY CXY 2407 0.965 8.313 2.104 +70847CXY CXY 2408 1.259 8.752 6.754 +70848CXY CXY 2409 0.396 8.068 6.556 +70849CXY CXY 2410 0.425 8.719 7.419 +70850CXY CXY 2411 1.362 8.886 9.640 +70851CXY CXY 2412 1.788 9.535 0.450 +70852CXY CXY 2413 0.886 9.980 6.990 +70853CXY CXY 2414 1.876 10.906 7.001 +70854CXY CXY 2415 0.820 10.738 7.026 +70855CXY CXY 2416 3.554 12.436 3.511 +70856CXY CXY 2417 2.174 11.210 3.162 +70857CXY CXY 2418 2.793 11.439 6.082 +70858CXY CXY 2419 2.765 12.383 8.461 +70859CXY CXY 2420 3.128 12.269 7.530 +70860CXY CXY 2421 3.366 11.197 8.099 +70861CXY CXY 2422 10.364 5.337 0.023 +70862CXY CXY 2423 2.363 13.600 1.558 +70863CXY CXY 2424 3.376 14.405 4.290 +70864CXY CXY 2425 2.506 14.307 4.228 +70865CXY CXY 2426 2.540 13.463 5.581 +70866CXY CXY 2427 1.942 14.452 9.201 +70867CXY CXY 2428 2.999 1.203 1.738 +70868CXY CXY 2429 3.046 1.671 4.410 +70869CXY CXY 2430 3.380 0.420 4.925 +70870CXY CXY 2431 3.586 0.732 7.921 +70871CXY CXY 2432 2.664 1.509 9.383 +70872CXY CXY 2433 3.070 2.588 2.096 +70873CXY CXY 2434 3.181 2.182 7.376 +70874CXY CXY 2435 2.023 2.648 7.979 +70875CXY CXY 2436 3.865 5.287 3.447 +70876CXY CXY 2437 2.925 4.675 5.223 +70877CXY CXY 2438 2.836 4.113 9.744 +70878CXY CXY 2439 3.167 6.874 0.642 +70879CXY CXY 2440 3.186 6.794 2.414 +70880CXY CXY 2441 2.336 7.444 5.304 +70881CXY CXY 2442 2.310 8.984 2.385 +70882CXY CXY 2443 2.592 10.446 2.462 +70883CXY CXY 2444 2.804 9.881 3.729 +70884CXY CXY 2445 3.297 10.723 6.213 +70885CXY CXY 2446 2.323 9.471 9.395 +70886CXY CXY 2447 4.499 11.863 1.043 +70887CXY CXY 2448 3.748 11.624 3.135 +70888CXY CXY 2449 4.343 12.304 5.419 +70889CXY CXY 2450 5.604 12.495 7.230 +70890CXY CXY 2451 5.406 12.933 1.535 +70891CXY CXY 2452 3.781 13.482 4.365 +70892CXY CXY 2453 5.361 13.076 3.862 +70893CXY CXY 2454 4.825 12.702 9.768 +70894CXY CXY 2455 5.335 0.277 0.836 +70895CXY CXY 2456 3.952 0.405 6.598 +70896CXY CXY 2457 5.235 1.361 6.167 +70897CXY CXY 2458 4.174 0.152 5.672 +70898CXY CXY 2459 4.727 1.715 8.539 +70899CXY CXY 2460 4.235 2.786 1.178 +70900CXY CXY 2461 5.363 3.511 2.557 +70901CXY CXY 2462 4.087 3.997 3.586 +70902CXY CXY 2463 4.814 4.517 0.971 +70903CXY CXY 2464 4.439 4.719 5.471 +70904CXY CXY 2465 3.824 5.027 4.929 +70905CXY CXY 2466 4.866 5.200 7.338 +70906CXY CXY 2467 3.858 5.410 8.451 +70907CXY CXY 2468 4.643 4.320 9.977 +70908CXY CXY 2469 4.825 5.744 0.701 +70909CXY CXY 2470 4.699 6.030 3.212 +70910CXY CXY 2471 4.757 7.128 2.169 +70911CXY CXY 2472 5.372 6.763 5.202 +70912CXY CXY 2473 4.590 7.356 5.832 +70913CXY CXY 2474 4.433 6.853 9.302 +70914CXY CXY 2475 3.904 7.593 8.944 +70915CXY CXY 2476 4.103 6.122 7.504 +70916CXY CXY 2477 5.112 6.611 8.153 +70917CXY CXY 2478 4.972 9.255 3.188 +70918CXY CXY 2479 4.363 7.693 3.747 +70919CXY CXY 2480 4.826 7.990 7.681 +70920CXY CXY 2481 4.520 9.267 8.939 +70921CXY CXY 2482 3.968 10.875 0.819 +70922CXY CXY 2483 4.607 10.206 3.716 +70923CXY CXY 2484 4.669 10.262 2.045 +70924CXY CXY 2485 3.934 9.702 6.579 +70925CXY CXY 2486 5.213 10.422 6.499 +70926CXY CXY 2487 3.996 9.710 8.253 +70927CXY CXY 2488 7.005 11.060 0.350 +70928CXY CXY 2489 7.540 12.041 2.645 +70929CXY CXY 2490 7.414 11.842 6.011 +70930CXY CXY 2491 6.013 14.519 1.491 +70931CXY CXY 2492 7.377 12.940 3.190 +70932CXY CXY 2493 6.513 13.154 2.491 +70933CXY CXY 2494 6.202 13.998 2.165 +70934CXY CXY 2495 6.941 14.219 5.184 +70935CXY CXY 2496 6.588 13.324 6.161 +70936CXY CXY 2497 6.990 12.829 6.824 +70937CXY CXY 2498 5.760 13.961 6.968 +70938CXY CXY 2499 6.972 1.077 0.641 +70939CXY CXY 2500 5.675 0.574 2.927 +70940CXY CXY 2501 5.913 1.608 3.630 +70941CXY CXY 2502 6.203 0.952 5.608 +70942CXY CXY 2503 6.763 1.691 8.156 +70943CXY CXY 2504 6.652 0.022 9.763 +70944CXY CXY 2505 5.602 3.409 0.376 +70945CXY CXY 2506 6.189 3.719 1.213 +70946CXY CXY 2507 6.187 1.993 0.469 +70947CXY CXY 2508 7.471 3.672 1.133 +70948CXY CXY 2509 7.398 2.507 2.076 +70949CXY CXY 2510 6.743 2.847 4.868 +70950CXY CXY 2511 6.300 2.739 7.364 +70951CXY CXY 2512 6.014 2.493 8.206 +70952CXY CXY 2513 6.459 3.417 8.144 +70953CXY CXY 2514 7.456 3.668 9.995 +70954CXY CXY 2515 6.569 5.451 2.747 +70955CXY CXY 2516 5.999 5.105 4.062 +70956CXY CXY 2517 7.022 3.869 6.870 +70957CXY CXY 2518 7.287 4.229 8.829 +70958CXY CXY 2519 7.170 5.811 2.320 +70959CXY CXY 2520 6.202 7.036 3.518 +70960CXY CXY 2521 6.760 6.095 3.959 +70961CXY CXY 2522 5.904 7.185 6.851 +70962CXY CXY 2523 5.687 7.415 8.523 +70963CXY CXY 2524 7.322 9.479 2.555 +70964CXY CXY 2525 6.182 8.027 5.062 +70965CXY CXY 2526 7.053 9.211 4.273 +70966CXY CXY 2527 5.732 7.967 3.780 +70967CXY CXY 2528 6.791 10.099 0.599 +70968CXY CXY 2529 7.114 10.088 5.127 +70969CXY CXY 2530 5.983 10.289 8.506 +70970CXY CXY 2531 7.104 10.120 9.506 +70971CXY CXY 2532 7.833 12.109 4.949 +70972CXY CXY 2533 8.509 11.250 3.811 +70973CXY CXY 2534 8.645 12.481 4.711 +70974CXY CXY 2535 7.588 11.660 6.696 +70975CXY CXY 2536 8.269 11.832 7.006 +70976CXY CXY 2537 9.269 12.548 6.740 +70977CXY CXY 2538 7.665 13.717 1.230 +70978CXY CXY 2539 9.195 13.620 1.594 +70979CXY CXY 2540 8.183 13.231 3.192 +70980CXY CXY 2541 7.628 14.107 2.809 +70981CXY CXY 2542 8.519 13.404 4.661 +70982CXY CXY 2543 8.553 13.164 5.433 +70983CXY CXY 2544 8.678 14.296 4.607 +70984CXY CXY 2545 8.137 12.809 8.050 +70985CXY CXY 2546 9.144 13.471 8.666 +70986CXY CXY 2547 7.817 0.316 1.228 +70987CXY CXY 2548 7.826 0.316 3.098 +70988CXY CXY 2549 9.015 0.544 2.532 +70989CXY CXY 2550 8.242 0.362 3.893 +70990CXY CXY 2551 9.311 0.398 5.325 +70991CXY CXY 2552 7.742 0.377 6.561 +70992CXY CXY 2553 7.918 1.835 7.195 +70993CXY CXY 2554 9.363 1.902 7.773 +70994CXY CXY 2555 8.518 2.475 0.882 +70995CXY CXY 2556 7.645 2.557 1.310 +70996CXY CXY 2557 9.118 3.672 2.140 +70997CXY CXY 2558 8.961 2.919 3.100 +70998CXY CXY 2559 8.460 2.291 5.422 +70999CXY CXY 2560 9.178 3.277 6.786 +71000CXY CXY 2561 8.493 2.550 8.935 +71001CXY CXY 2562 8.595 4.689 3.024 +71002CXY CXY 2563 7.611 4.818 5.431 +71003CXY CXY 2564 7.794 5.815 5.171 +71004CXY CXY 2565 8.647 6.999 4.966 +71005CXY CXY 2566 8.414 6.495 5.918 +71006CXY CXY 2567 9.073 5.710 6.741 +71007CXY CXY 2568 7.925 9.100 0.402 +71008CXY CXY 2569 8.868 7.899 4.115 +71009CXY CXY 2570 8.508 9.094 4.029 +71010CXY CXY 2571 8.284 8.428 5.851 +71011CXY CXY 2572 8.625 8.436 8.965 +71012CXY CXY 2573 8.588 9.062 9.834 +71013CXY CXY 2574 9.153 8.906 10.141 +71014CXY CXY 2575 9.233 9.482 1.954 +71015CXY CXY 2576 8.605 10.346 5.234 +71016CXY CXY 2577 10.821 11.536 1.408 +71017CXY CXY 2578 10.672 12.320 0.352 +71018CXY CXY 2579 10.758 12.720 1.100 +71019CXY CXY 2580 10.069 12.063 6.503 +71020CXY CXY 2581 9.653 11.727 9.207 +71021CXY CXY 2582 10.140 11.919 9.974 +71022CXY CXY 2583 9.608 13.510 7.911 +71023CXY CXY 2584 10.591 1.665 7.013 +71024CXY CXY 2585 10.794 2.899 0.703 +71025CXY CXY 2586 9.426 2.963 1.652 +71026CXY CXY 2587 10.954 3.105 1.879 +71027CXY CXY 2588 9.424 3.027 9.031 +71028CXY CXY 2589 10.542 2.833 9.762 +71029CXY CXY 2590 11.029 2.489 9.582 +71030CXY CXY 2591 10.113 4.778 1.371 +71031CXY CXY 2592 9.960 4.871 9.555 +71032CXY CXY 2593 10.483 7.360 1.618 +71033CXY CXY 2594 9.732 7.386 2.278 +71034CXY CXY 2595 10.743 6.845 2.821 +71035CXY CXY 2596 10.831 6.585 1.899 +71036CXY CXY 2597 10.110 7.330 3.886 +71037CXY CXY 2598 9.505 5.821 4.086 +71038CXY CXY 2599 10.483 7.406 7.254 +71039CXY CXY 2600 10.238 8.249 3.120 +71040CXY CXY 2601 9.842 8.391 5.337 +71041CXY CXY 2602 10.304 7.891 5.704 +71042CXY CXY 2603 10.572 8.527 8.437 +71043CXY CXY 2604 10.178 7.533 9.805 +71044CXY CXY 2605 9.567 10.516 5.331 + 14.58334 14.58334 10.31198 0.00000 0.00000 0.00000 0.00000 7.29167 7.29167 diff --git a/tests/test_data/DNA-opt/DNA-nw_renamed.pdb b/tests/test_data/DNA-opt/DNA-nw_renamed.pdb new file mode 100755 index 00000000..e73abc2b --- /dev/null +++ b/tests/test_data/DNA-opt/DNA-nw_renamed.pdb @@ -0,0 +1,2611 @@ +HEADER +TITLE MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H5T DG A 1 73.020 64.440 -4.160 1.00 0.00 SEGA H +ATOM 2 O5' DG A 1 73.070 65.210 -4.740 1.00 0.00 SEGA O +ATOM 3 C5' DG A 1 74.300 65.180 -5.460 1.00 0.00 SEGA C +ATOM 4 H5'1 DG A 1 74.170 65.690 -6.420 1.00 0.00 SEGA H +ATOM 5 H5'2 DG A 1 74.560 64.140 -5.680 1.00 0.00 SEGA H +ATOM 6 C4' DG A 1 75.490 65.830 -4.730 1.00 0.00 SEGA C +ATOM 7 H4' DG A 1 76.380 65.690 -5.350 1.00 0.00 SEGA H +ATOM 8 O4' DG A 1 75.260 67.230 -4.580 1.00 0.00 SEGA O +ATOM 9 C1' DG A 1 75.170 67.570 -3.200 1.00 0.00 SEGA C +ATOM 10 H1' DG A 1 76.090 68.070 -2.870 1.00 0.00 SEGA H +ATOM 11 N9 DG A 1 74.010 68.480 -3.030 1.00 0.00 SEGA N +ATOM 12 C8 DG A 1 72.680 68.150 -3.010 1.00 0.00 SEGA C +ATOM 13 H8 DG A 1 72.330 67.130 -3.050 1.00 0.00 SEGA H +ATOM 14 N7 DG A 1 71.870 69.170 -3.010 1.00 0.00 SEGA N +ATOM 15 C5 DG A 1 72.730 70.270 -2.940 1.00 0.00 SEGA C +ATOM 16 C6 DG A 1 72.460 71.680 -2.880 1.00 0.00 SEGA C +ATOM 17 O6 DG A 1 71.380 72.280 -2.890 1.00 0.00 SEGA O +ATOM 18 N1 DG A 1 73.600 72.450 -2.820 1.00 0.00 SEGA N +ATOM 19 H1 DG A 1 73.470 73.450 -2.750 1.00 0.00 SEGA H +ATOM 20 C2 DG A 1 74.860 71.940 -2.800 1.00 0.00 SEGA C +ATOM 21 N2 DG A 1 75.850 72.790 -2.830 1.00 0.00 SEGA N +ATOM 22 H21 DG A 1 75.660 73.790 -2.750 1.00 0.00 SEGA H +ATOM 23 H22 DG A 1 76.760 72.420 -2.610 1.00 0.00 SEGA H +ATOM 24 N3 DG A 1 75.160 70.650 -2.910 1.00 0.00 SEGA N +ATOM 25 C4 DG A 1 74.040 69.850 -2.950 1.00 0.00 SEGA C +ATOM 26 C3' DG A 1 75.770 65.260 -3.340 1.00 0.00 SEGA C +ATOM 27 H3' DG A 1 75.350 64.270 -3.230 1.00 0.00 SEGA H +ATOM 28 C2' DG A 1 75.020 66.250 -2.450 1.00 0.00 SEGA C +ATOM 29 H2'1 DG A 1 73.980 65.940 -2.370 1.00 0.00 SEGA H +ATOM 30 H2'2 DG A 1 75.430 66.320 -1.450 1.00 0.00 SEGA H +ATOM 31 O3' DG A 1 77.180 65.200 -3.150 1.00 0.00 SEGA O +ATOM 32 P DA A 2 77.880 64.980 -1.740 1.00 0.00 SEGA P +ATOM 33 O1P DA A 2 79.180 64.340 -1.980 1.00 0.00 SEGA O +ATOM 34 O2P DA A 2 76.900 64.320 -0.830 1.00 0.00 SEGA O +ATOM 35 O5' DA A 2 78.110 66.480 -1.280 1.00 0.00 SEGA O +ATOM 36 C5' DA A 2 78.960 67.330 -2.050 1.00 0.00 SEGA C +ATOM 37 H5'1 DA A 2 78.490 67.550 -3.010 1.00 0.00 SEGA H +ATOM 38 H5'2 DA A 2 79.900 66.800 -2.240 1.00 0.00 SEGA H +ATOM 39 C4' DA A 2 79.310 68.640 -1.340 1.00 0.00 SEGA C +ATOM 40 H4' DA A 2 80.080 69.140 -1.930 1.00 0.00 SEGA H +ATOM 41 O4' DA A 2 78.170 69.490 -1.260 1.00 0.00 SEGA O +ATOM 42 C1' DA A 2 77.880 69.760 0.100 1.00 0.00 SEGA C +ATOM 43 H1' DA A 2 78.260 70.740 0.370 1.00 0.00 SEGA H +ATOM 44 N9 DA A 2 76.410 69.720 0.280 1.00 0.00 SEGA N +ATOM 45 C8 DA A 2 75.560 68.640 0.250 1.00 0.00 SEGA C +ATOM 46 H8 DA A 2 75.930 67.630 0.160 1.00 0.00 SEGA H +ATOM 47 N7 DA A 2 74.290 68.940 0.310 1.00 0.00 SEGA N +ATOM 48 C5 DA A 2 74.320 70.340 0.460 1.00 0.00 SEGA C +ATOM 49 C6 DA A 2 73.340 71.350 0.600 1.00 0.00 SEGA C +ATOM 50 N6 DA A 2 72.050 71.120 0.620 1.00 0.00 SEGA N +ATOM 51 H61 DA A 2 71.430 71.920 0.750 1.00 0.00 SEGA H +ATOM 52 H62 DA A 2 71.720 70.180 0.620 1.00 0.00 SEGA H +ATOM 53 N1 DA A 2 73.680 72.630 0.730 1.00 0.00 SEGA N +ATOM 54 C2 DA A 2 74.970 72.930 0.740 1.00 0.00 SEGA C +ATOM 55 H2 DA A 2 75.210 73.960 0.940 1.00 0.00 SEGA H +ATOM 56 N3 DA A 2 76.000 72.110 0.580 1.00 0.00 SEGA N +ATOM 57 C4 DA A 2 75.600 70.820 0.450 1.00 0.00 SEGA C +ATOM 58 C3' DA A 2 79.850 68.410 0.070 1.00 0.00 SEGA C +ATOM 59 H3' DA A 2 80.170 67.370 0.210 1.00 0.00 SEGA H +ATOM 60 C2' DA A 2 78.600 68.690 0.910 1.00 0.00 SEGA C +ATOM 61 H2'1 DA A 2 78.010 67.780 0.990 1.00 0.00 SEGA H +ATOM 62 H2'2 DA A 2 78.840 69.050 1.910 1.00 0.00 SEGA H +ATOM 63 O3' DA A 2 80.950 69.280 0.270 1.00 0.00 SEGA O +ATOM 64 P DG A 3 81.670 69.470 1.680 1.00 0.00 SEGA P +ATOM 65 O1P DG A 3 83.060 69.910 1.420 1.00 0.00 SEGA O +ATOM 66 O2P DG A 3 81.390 68.310 2.550 1.00 0.00 SEGA O +ATOM 67 O5' DG A 3 80.840 70.720 2.220 1.00 0.00 SEGA O +ATOM 68 C5' DG A 3 80.830 71.920 1.460 1.00 0.00 SEGA C +ATOM 69 H5'1 DG A 3 80.070 71.870 0.680 1.00 0.00 SEGA H +ATOM 70 H5'2 DG A 3 81.790 72.030 0.970 1.00 0.00 SEGA H +ATOM 71 C4' DG A 3 80.620 73.180 2.290 1.00 0.00 SEGA C +ATOM 72 H4' DG A 3 81.160 73.950 1.750 1.00 0.00 SEGA H +ATOM 73 O4' DG A 3 79.250 73.550 2.390 1.00 0.00 SEGA O +ATOM 74 C1' DG A 3 78.790 73.330 3.720 1.00 0.00 SEGA C +ATOM 75 H1' DG A 3 78.530 74.290 4.170 1.00 0.00 SEGA H +ATOM 76 N9 DG A 3 77.580 72.460 3.730 1.00 0.00 SEGA N +ATOM 77 C8 DG A 3 77.500 71.080 3.730 1.00 0.00 SEGA C +ATOM 78 H8 DG A 3 78.380 70.450 3.650 1.00 0.00 SEGA H +ATOM 79 N7 DG A 3 76.290 70.610 3.850 1.00 0.00 SEGA N +ATOM 80 C5 DG A 3 75.500 71.760 3.890 1.00 0.00 SEGA C +ATOM 81 C6 DG A 3 74.070 71.920 3.960 1.00 0.00 SEGA C +ATOM 82 O6 DG A 3 73.200 71.050 3.980 1.00 0.00 SEGA O +ATOM 83 N1 DG A 3 73.670 73.240 4.000 1.00 0.00 SEGA N +ATOM 84 H1 DG A 3 72.680 73.420 4.070 1.00 0.00 SEGA H +ATOM 85 C2 DG A 3 74.510 74.290 3.920 1.00 0.00 SEGA C +ATOM 86 N2 DG A 3 73.990 75.480 3.920 1.00 0.00 SEGA N +ATOM 87 H21 DG A 3 72.980 75.600 4.020 1.00 0.00 SEGA H +ATOM 88 H22 DG A 3 74.590 76.270 3.880 1.00 0.00 SEGA H +ATOM 89 N3 DG A 3 75.840 74.200 3.820 1.00 0.00 SEGA N +ATOM 90 C4 DG A 3 76.280 72.900 3.820 1.00 0.00 SEGA C +ATOM 91 C3' DG A 3 81.200 73.120 3.710 1.00 0.00 SEGA C +ATOM 92 H3' DG A 3 81.940 72.330 3.810 1.00 0.00 SEGA H +ATOM 93 C2' DG A 3 79.950 72.720 4.500 1.00 0.00 SEGA C +ATOM 94 H2'1 DG A 3 79.910 71.630 4.510 1.00 0.00 SEGA H +ATOM 95 H2'2 DG A 3 79.960 73.060 5.530 1.00 0.00 SEGA H +ATOM 96 O3' DG A 3 81.800 74.380 3.980 1.00 0.00 SEGA O +ATOM 97 P DA A 4 82.000 74.970 5.460 1.00 0.00 SEGA P +ATOM 98 O1P DA A 4 83.040 76.020 5.420 1.00 0.00 SEGA O +ATOM 99 O2P DA A 4 82.180 73.840 6.390 1.00 0.00 SEGA O +ATOM 100 O5' DA A 4 80.580 75.650 5.720 1.00 0.00 SEGA O +ATOM 101 C5' DA A 4 80.140 76.720 4.900 1.00 0.00 SEGA C +ATOM 102 H5'1 DA A 4 79.800 76.330 3.940 1.00 0.00 SEGA H +ATOM 103 H5'2 DA A 4 80.980 77.400 4.710 1.00 0.00 SEGA H +ATOM 104 C4' DA A 4 79.020 77.550 5.540 1.00 0.00 SEGA C +ATOM 105 H4' DA A 4 78.900 78.450 4.940 1.00 0.00 SEGA H +ATOM 106 O4' DA A 4 77.790 76.820 5.570 1.00 0.00 SEGA O +ATOM 107 C1' DA A 4 77.380 76.610 6.920 1.00 0.00 SEGA C +ATOM 108 H1' DA A 4 76.570 77.300 7.170 1.00 0.00 SEGA H +ATOM 109 N9 DA A 4 76.930 75.210 7.080 1.00 0.00 SEGA N +ATOM 110 C8 DA A 4 77.690 74.060 7.110 1.00 0.00 SEGA C +ATOM 111 H8 DA A 4 78.770 74.080 7.040 1.00 0.00 SEGA H +ATOM 112 N7 DA A 4 77.010 72.950 7.220 1.00 0.00 SEGA N +ATOM 113 C5 DA A 4 75.680 73.410 7.260 1.00 0.00 SEGA C +ATOM 114 C6 DA A 4 74.420 72.780 7.340 1.00 0.00 SEGA C +ATOM 115 N6 DA A 4 74.230 71.480 7.330 1.00 0.00 SEGA N +ATOM 116 H61 DA A 4 73.280 71.120 7.330 1.00 0.00 SEGA H +ATOM 117 H62 DA A 4 75.010 70.840 7.200 1.00 0.00 SEGA H +ATOM 118 N1 DA A 4 73.300 73.500 7.350 1.00 0.00 SEGA N +ATOM 119 C2 DA A 4 73.390 74.820 7.310 1.00 0.00 SEGA C +ATOM 120 H2 DA A 4 72.460 75.360 7.330 1.00 0.00 SEGA H +ATOM 121 N3 DA A 4 74.500 75.560 7.250 1.00 0.00 SEGA N +ATOM 122 C4 DA A 4 75.620 74.780 7.210 1.00 0.00 SEGA C +ATOM 123 C3' DA A 4 79.390 77.950 6.960 1.00 0.00 SEGA C +ATOM 124 H3' DA A 4 80.460 77.840 7.130 1.00 0.00 SEGA H +ATOM 125 C2' DA A 4 78.610 76.920 7.770 1.00 0.00 SEGA C +ATOM 126 H2'1 DA A 4 79.240 76.040 7.910 1.00 0.00 SEGA H +ATOM 127 H2'2 DA A 4 78.310 77.290 8.750 1.00 0.00 SEGA H +ATOM 128 O3' DA A 4 79.030 79.300 7.190 1.00 0.00 SEGA O +ATOM 129 P DT A 5 79.060 79.970 8.630 1.00 0.00 SEGA P +ATOM 130 O1P DT A 5 79.400 81.400 8.450 1.00 0.00 SEGA O +ATOM 131 O2P DT A 5 79.860 79.150 9.560 1.00 0.00 SEGA O +ATOM 132 O5' DT A 5 77.530 79.830 9.040 1.00 0.00 SEGA O +ATOM 133 C5' DT A 5 76.520 80.400 8.220 1.00 0.00 SEGA C +ATOM 134 H5'1 DT A 5 76.510 79.900 7.250 1.00 0.00 SEGA H +ATOM 135 H5'2 DT A 5 76.750 81.450 8.050 1.00 0.00 SEGA H +ATOM 136 C4' DT A 5 75.120 80.320 8.830 1.00 0.00 SEGA C +ATOM 137 H4' DT A 5 74.440 80.870 8.190 1.00 0.00 SEGA H +ATOM 138 O4' DT A 5 74.700 78.960 8.910 1.00 0.00 SEGA O +ATOM 139 C1' DT A 5 74.430 78.620 10.260 1.00 0.00 SEGA C +ATOM 140 H1' DT A 5 73.350 78.730 10.430 1.00 0.00 SEGA H +ATOM 141 N1 DT A 5 74.860 77.210 10.500 1.00 0.00 SEGA N +ATOM 142 C6 DT A 5 76.200 76.870 10.560 1.00 0.00 SEGA C +ATOM 143 H6 DT A 5 76.950 77.650 10.480 1.00 0.00 SEGA H +ATOM 144 C5 DT A 5 76.590 75.580 10.700 1.00 0.00 SEGA C +ATOM 145 C7 DT A 5 78.070 75.240 10.790 1.00 0.00 SEGA C +ATOM 146 H71 DT A 5 78.680 76.140 10.760 1.00 0.00 SEGA H +ATOM 147 H72 DT A 5 78.260 74.710 11.720 1.00 0.00 SEGA H +ATOM 148 H73 DT A 5 78.340 74.580 9.960 1.00 0.00 SEGA H +ATOM 149 C4 DT A 5 75.600 74.510 10.770 1.00 0.00 SEGA C +ATOM 150 O4 DT A 5 75.850 73.310 10.860 1.00 0.00 SEGA O +ATOM 151 N3 DT A 5 74.290 74.920 10.710 1.00 0.00 SEGA N +ATOM 152 H3 DT A 5 73.580 74.210 10.730 1.00 0.00 SEGA H +ATOM 153 C2 DT A 5 73.870 76.220 10.570 1.00 0.00 SEGA C +ATOM 154 O2 DT A 5 72.670 76.450 10.500 1.00 0.00 SEGA O +ATOM 155 C3' DT A 5 75.080 80.930 10.230 1.00 0.00 SEGA C +ATOM 156 H3' DT A 5 75.960 81.550 10.420 1.00 0.00 SEGA H +ATOM 157 C2' DT A 5 75.150 79.670 11.110 1.00 0.00 SEGA C +ATOM 158 H2'1 DT A 5 76.190 79.430 11.280 1.00 0.00 SEGA H +ATOM 159 H2'2 DT A 5 74.660 79.810 12.070 1.00 0.00 SEGA H +ATOM 160 O3' DT A 5 73.900 81.710 10.380 1.00 0.00 SEGA O +ATOM 161 P DG A 6 73.500 82.370 11.780 1.00 0.00 SEGA P +ATOM 162 O1P DG A 6 72.780 83.630 11.510 1.00 0.00 SEGA O +ATOM 163 O2P DG A 6 74.670 82.380 12.680 1.00 0.00 SEGA O +ATOM 164 O5' DG A 6 72.440 81.290 12.300 1.00 0.00 SEGA O +ATOM 165 C5' DG A 6 71.230 81.100 11.590 1.00 0.00 SEGA C +ATOM 166 H5'1 DG A 6 71.440 80.650 10.610 1.00 0.00 SEGA H +ATOM 167 H5'2 DG A 6 70.760 82.080 11.410 1.00 0.00 SEGA H +ATOM 168 C4' DG A 6 70.200 80.240 12.320 1.00 0.00 SEGA C +ATOM 169 H4' DG A 6 69.240 80.360 11.800 1.00 0.00 SEGA H +ATOM 170 O4' DG A 6 70.560 78.860 12.280 1.00 0.00 SEGA O +ATOM 171 C1' DG A 6 70.650 78.360 13.600 1.00 0.00 SEGA C +ATOM 172 H1' DG A 6 69.730 77.820 13.860 1.00 0.00 SEGA H +ATOM 173 N9 DG A 6 71.820 77.450 13.700 1.00 0.00 SEGA N +ATOM 174 C8 DG A 6 73.140 77.820 13.690 1.00 0.00 SEGA C +ATOM 175 H8 DG A 6 73.450 78.850 13.540 1.00 0.00 SEGA H +ATOM 176 N7 DG A 6 73.980 76.840 13.900 1.00 0.00 SEGA N +ATOM 177 C5 DG A 6 73.140 75.720 14.000 1.00 0.00 SEGA C +ATOM 178 C6 DG A 6 73.450 74.340 14.210 1.00 0.00 SEGA C +ATOM 179 O6 DG A 6 74.550 73.810 14.330 1.00 0.00 SEGA O +ATOM 180 N1 DG A 6 72.340 73.530 14.270 1.00 0.00 SEGA N +ATOM 181 H1 DG A 6 72.480 72.530 14.380 1.00 0.00 SEGA H +ATOM 182 C2 DG A 6 71.070 73.980 14.140 1.00 0.00 SEGA C +ATOM 183 N2 DG A 6 70.120 73.080 14.220 1.00 0.00 SEGA N +ATOM 184 H21 DG A 6 70.350 72.090 14.340 1.00 0.00 SEGA H +ATOM 185 H22 DG A 6 69.170 73.370 14.100 1.00 0.00 SEGA H +ATOM 186 N3 DG A 6 70.720 75.250 13.930 1.00 0.00 SEGA N +ATOM 187 C4 DG A 6 71.810 76.080 13.870 1.00 0.00 SEGA C +ATOM 188 C3' DG A 6 70.000 80.660 13.780 1.00 0.00 SEGA C +ATOM 189 H3' DG A 6 70.410 81.650 13.980 1.00 0.00 SEGA H +ATOM 190 C2' DG A 6 70.820 79.590 14.500 1.00 0.00 SEGA C +ATOM 191 H2'1 DG A 6 71.850 79.930 14.540 1.00 0.00 SEGA H +ATOM 192 H2'2 DG A 6 70.460 79.410 15.510 1.00 0.00 SEGA H +ATOM 193 O3' DG A 6 68.620 80.650 14.050 1.00 0.00 SEGA O +ATOM 194 P DC A 7 67.970 80.800 15.490 1.00 0.00 SEGA P +ATOM 195 O1P DC A 7 66.700 81.540 15.350 1.00 0.00 SEGA O +ATOM 196 O2P DC A 7 68.950 81.280 16.490 1.00 0.00 SEGA O +ATOM 197 O5' DC A 7 67.650 79.290 15.880 1.00 0.00 SEGA O +ATOM 198 C5' DC A 7 66.850 78.480 15.020 1.00 0.00 SEGA C +ATOM 199 H5'1 DC A 7 67.400 78.250 14.110 1.00 0.00 SEGA H +ATOM 200 H5'2 DC A 7 65.950 79.040 14.740 1.00 0.00 SEGA H +ATOM 201 C4' DC A 7 66.410 77.180 15.700 1.00 0.00 SEGA C +ATOM 202 H4' DC A 7 65.590 76.780 15.110 1.00 0.00 SEGA H +ATOM 203 O4' DC A 7 67.460 76.210 15.710 1.00 0.00 SEGA O +ATOM 204 C1' DC A 7 67.820 75.870 17.030 1.00 0.00 SEGA C +ATOM 205 H1' DC A 7 67.430 74.870 17.280 1.00 0.00 SEGA H +ATOM 206 N1 DC A 7 69.320 75.880 17.150 1.00 0.00 SEGA N +ATOM 207 C6 DC A 7 70.020 77.050 17.050 1.00 0.00 SEGA C +ATOM 208 H6 DC A 7 69.490 77.970 16.850 1.00 0.00 SEGA H +ATOM 209 C5 DC A 7 71.370 77.050 17.200 1.00 0.00 SEGA C +ATOM 210 H5 DC A 7 71.910 77.980 17.150 1.00 0.00 SEGA H +ATOM 211 C4 DC A 7 72.010 75.810 17.420 1.00 0.00 SEGA C +ATOM 212 N4 DC A 7 73.300 75.760 17.520 1.00 0.00 SEGA N +ATOM 213 H41 DC A 7 73.740 74.870 17.690 1.00 0.00 SEGA H +ATOM 214 H42 DC A 7 73.810 76.630 17.520 1.00 0.00 SEGA H +ATOM 215 N3 DC A 7 71.360 74.660 17.480 1.00 0.00 SEGA N +ATOM 216 C2 DC A 7 70.010 74.670 17.360 1.00 0.00 SEGA C +ATOM 217 O2 DC A 7 69.420 73.600 17.460 1.00 0.00 SEGA O +ATOM 218 C3' DC A 7 65.930 77.410 17.140 1.00 0.00 SEGA C +ATOM 219 H3' DC A 7 65.780 78.470 17.330 1.00 0.00 SEGA H +ATOM 220 C2' DC A 7 67.140 76.910 17.940 1.00 0.00 SEGA C +ATOM 221 H2'1 DC A 7 67.790 77.750 18.150 1.00 0.00 SEGA H +ATOM 222 H2'2 DC A 7 66.860 76.460 18.880 1.00 0.00 SEGA H +ATOM 223 O3' DC A 7 64.700 76.740 17.360 1.00 0.00 SEGA O +ATOM 224 P DT A 8 64.070 76.520 18.820 1.00 0.00 SEGA P +ATOM 225 O1P DT A 8 62.610 76.310 18.650 1.00 0.00 SEGA O +ATOM 226 O2P DT A 8 64.550 77.570 19.760 1.00 0.00 SEGA O +ATOM 227 O5' DT A 8 64.740 75.120 19.200 1.00 0.00 SEGA O +ATOM 228 C5' DT A 8 64.600 74.000 18.340 1.00 0.00 SEGA C +ATOM 229 H5'1 DT A 8 65.080 74.200 17.380 1.00 0.00 SEGA H +ATOM 230 H5'2 DT A 8 63.540 73.820 18.160 1.00 0.00 SEGA H +ATOM 231 C4' DT A 8 65.200 72.720 18.920 1.00 0.00 SEGA C +ATOM 232 H4' DT A 8 64.950 71.890 18.260 1.00 0.00 SEGA H +ATOM 233 O4' DT A 8 66.610 72.810 19.000 1.00 0.00 SEGA O +ATOM 234 C1' DT A 8 67.050 72.430 20.290 1.00 0.00 SEGA C +ATOM 235 H1' DT A 8 67.260 71.360 20.320 1.00 0.00 SEGA H +ATOM 236 N1 DT A 8 68.270 73.220 20.580 1.00 0.00 SEGA N +ATOM 237 C6 DT A 8 68.200 74.600 20.650 1.00 0.00 SEGA C +ATOM 238 H6 DT A 8 67.230 75.070 20.580 1.00 0.00 SEGA H +ATOM 239 C5 DT A 8 69.320 75.350 20.760 1.00 0.00 SEGA C +ATOM 240 C7 DT A 8 69.200 76.860 20.800 1.00 0.00 SEGA C +ATOM 241 H71 DT A 8 68.150 77.170 20.830 1.00 0.00 SEGA H +ATOM 242 H72 DT A 8 69.710 77.220 21.700 1.00 0.00 SEGA H +ATOM 243 H73 DT A 8 69.690 77.290 19.930 1.00 0.00 SEGA H +ATOM 244 C4 DT A 8 70.640 74.740 20.810 1.00 0.00 SEGA C +ATOM 245 O4 DT A 8 71.700 75.340 20.860 1.00 0.00 SEGA O +ATOM 246 N3 DT A 8 70.630 73.360 20.760 1.00 0.00 SEGA N +ATOM 247 H3 DT A 8 71.530 72.890 20.800 1.00 0.00 SEGA H +ATOM 248 C2 DT A 8 69.510 72.570 20.640 1.00 0.00 SEGA C +ATOM 249 O2 DT A 8 69.640 71.350 20.570 1.00 0.00 SEGA O +ATOM 250 C3' DT A 8 64.660 72.410 20.320 1.00 0.00 SEGA C +ATOM 251 H3' DT A 8 63.830 73.080 20.570 1.00 0.00 SEGA H +ATOM 252 C2' DT A 8 65.860 72.730 21.210 1.00 0.00 SEGA C +ATOM 253 H2'1 DT A 8 65.820 73.770 21.500 1.00 0.00 SEGA H +ATOM 254 H2'2 DT A 8 65.890 72.110 22.100 1.00 0.00 SEGA H +ATOM 255 O3' DT A 8 64.200 71.070 20.350 1.00 0.00 SEGA O +ATOM 256 P DA A 9 63.660 70.390 21.680 1.00 0.00 SEGA P +ATOM 257 O1P DA A 9 62.750 69.300 21.270 1.00 0.00 SEGA O +ATOM 258 O2P DA A 9 63.160 71.440 22.600 1.00 0.00 SEGA O +ATOM 259 O5' DA A 9 64.980 69.750 22.270 1.00 0.00 SEGA O +ATOM 260 C5' DA A 9 65.700 68.780 21.520 1.00 0.00 SEGA C +ATOM 261 H5'1 DA A 9 66.020 69.200 20.560 1.00 0.00 SEGA H +ATOM 262 H5'2 DA A 9 65.060 67.920 21.320 1.00 0.00 SEGA H +ATOM 263 C4' DA A 9 66.940 68.290 22.270 1.00 0.00 SEGA C +ATOM 264 H4' DA A 9 67.350 67.430 21.740 1.00 0.00 SEGA H +ATOM 265 O4' DA A 9 67.930 69.310 22.280 1.00 0.00 SEGA O +ATOM 266 C1' DA A 9 68.540 69.320 23.550 1.00 0.00 SEGA C +ATOM 267 H1' DA A 9 69.340 68.580 23.610 1.00 0.00 SEGA H +ATOM 268 N9 DA A 9 69.030 70.680 23.810 1.00 0.00 SEGA N +ATOM 269 C8 DA A 9 68.290 71.840 23.910 1.00 0.00 SEGA C +ATOM 270 H8 DA A 9 67.210 71.840 23.840 1.00 0.00 SEGA H +ATOM 271 N7 DA A 9 68.990 72.920 24.050 1.00 0.00 SEGA N +ATOM 272 C5 DA A 9 70.300 72.420 24.100 1.00 0.00 SEGA C +ATOM 273 C6 DA A 9 71.560 73.030 24.260 1.00 0.00 SEGA C +ATOM 274 N6 DA A 9 71.720 74.320 24.390 1.00 0.00 SEGA N +ATOM 275 H61 DA A 9 72.660 74.700 24.500 1.00 0.00 SEGA H +ATOM 276 H62 DA A 9 70.910 74.900 24.480 1.00 0.00 SEGA H +ATOM 277 N1 DA A 9 72.680 72.300 24.280 1.00 0.00 SEGA N +ATOM 278 C2 DA A 9 72.570 70.990 24.150 1.00 0.00 SEGA C +ATOM 279 H2 DA A 9 73.500 70.430 24.180 1.00 0.00 SEGA H +ATOM 280 N3 DA A 9 71.460 70.270 23.970 1.00 0.00 SEGA N +ATOM 281 C4 DA A 9 70.350 71.060 23.960 1.00 0.00 SEGA C +ATOM 282 C3' DA A 9 66.630 67.900 23.710 1.00 0.00 SEGA C +ATOM 283 H3' DA A 9 65.570 67.980 23.940 1.00 0.00 SEGA H +ATOM 284 C2' DA A 9 67.390 68.960 24.490 1.00 0.00 SEGA C +ATOM 285 H2'1 DA A 9 66.730 69.810 24.660 1.00 0.00 SEGA H +ATOM 286 H2'2 DA A 9 67.770 68.590 25.430 1.00 0.00 SEGA H +ATOM 287 O3' DA A 9 67.070 66.570 23.920 1.00 0.00 SEGA O +ATOM 288 P DA A 10 67.090 65.870 25.350 1.00 0.00 SEGA P +ATOM 289 O1P DA A 10 66.800 64.450 25.070 1.00 0.00 SEGA O +ATOM 290 O2P DA A 10 66.220 66.650 26.270 1.00 0.00 SEGA O +ATOM 291 O5' DA A 10 68.620 66.070 25.800 1.00 0.00 SEGA O +ATOM 292 C5' DA A 10 69.670 65.470 25.050 1.00 0.00 SEGA C +ATOM 293 H5'1 DA A 10 69.790 65.990 24.100 1.00 0.00 SEGA H +ATOM 294 H5'2 DA A 10 69.390 64.430 24.830 1.00 0.00 SEGA H +ATOM 295 C4' DA A 10 71.020 65.430 25.780 1.00 0.00 SEGA C +ATOM 296 H4' DA A 10 71.650 64.730 25.240 1.00 0.00 SEGA H +ATOM 297 O4' DA A 10 71.670 66.700 25.820 1.00 0.00 SEGA O +ATOM 298 C1' DA A 10 71.740 67.180 27.150 1.00 0.00 SEGA C +ATOM 299 H1' DA A 10 72.770 67.130 27.520 1.00 0.00 SEGA H +ATOM 300 N9 DA A 10 71.250 68.580 27.200 1.00 0.00 SEGA N +ATOM 301 C8 DA A 10 69.940 68.970 27.120 1.00 0.00 SEGA C +ATOM 302 H8 DA A 10 69.150 68.250 26.960 1.00 0.00 SEGA H +ATOM 303 N7 DA A 10 69.730 70.250 27.250 1.00 0.00 SEGA N +ATOM 304 C5 DA A 10 71.050 70.750 27.410 1.00 0.00 SEGA C +ATOM 305 C6 DA A 10 71.610 72.040 27.570 1.00 0.00 SEGA C +ATOM 306 N6 DA A 10 70.920 73.160 27.650 1.00 0.00 SEGA N +ATOM 307 H61 DA A 10 71.450 74.030 27.740 1.00 0.00 SEGA H +ATOM 308 H62 DA A 10 69.920 73.130 27.670 1.00 0.00 SEGA H +ATOM 309 N1 DA A 10 72.920 72.210 27.620 1.00 0.00 SEGA N +ATOM 310 C2 DA A 10 73.700 71.150 27.530 1.00 0.00 SEGA C +ATOM 311 H2 DA A 10 74.750 71.360 27.560 1.00 0.00 SEGA H +ATOM 312 N3 DA A 10 73.350 69.860 27.420 1.00 0.00 SEGA N +ATOM 313 C4 DA A 10 71.980 69.740 27.350 1.00 0.00 SEGA C +ATOM 314 C3' DA A 10 70.900 64.920 27.230 1.00 0.00 SEGA C +ATOM 315 H3' DA A 10 69.980 64.370 27.380 1.00 0.00 SEGA H +ATOM 316 C2' DA A 10 70.860 66.240 27.990 1.00 0.00 SEGA C +ATOM 317 H2'1 DA A 10 69.820 66.570 28.030 1.00 0.00 SEGA H +ATOM 318 H2'2 DA A 10 71.220 66.160 29.000 1.00 0.00 SEGA H +ATOM 319 O3' DA A 10 72.000 64.080 27.520 1.00 0.00 SEGA O +ATOM 320 P DC A 11 72.370 63.610 29.010 1.00 0.00 SEGA P +ATOM 321 O1P DC A 11 73.080 62.320 28.920 1.00 0.00 SEGA O +ATOM 322 O2P DC A 11 71.240 63.800 29.930 1.00 0.00 SEGA O +ATOM 323 O5' DC A 11 73.440 64.730 29.330 1.00 0.00 SEGA O +ATOM 324 C5' DC A 11 74.620 64.830 28.550 1.00 0.00 SEGA C +ATOM 325 H5'1 DC A 11 74.380 65.330 27.610 1.00 0.00 SEGA H +ATOM 326 H5'2 DC A 11 75.010 63.840 28.340 1.00 0.00 SEGA H +ATOM 327 C4' DC A 11 75.680 65.610 29.310 1.00 0.00 SEGA C +ATOM 328 H4' DC A 11 76.620 65.490 28.780 1.00 0.00 SEGA H +ATOM 329 O4' DC A 11 75.330 66.990 29.340 1.00 0.00 SEGA O +ATOM 330 C1' DC A 11 75.180 67.410 30.690 1.00 0.00 SEGA C +ATOM 331 H1' DC A 11 76.080 67.950 31.000 1.00 0.00 SEGA H +ATOM 332 N1 DC A 11 73.990 68.300 30.780 1.00 0.00 SEGA N +ATOM 333 C6 DC A 11 72.710 67.800 30.690 1.00 0.00 SEGA C +ATOM 334 H6 DC A 11 72.570 66.730 30.590 1.00 0.00 SEGA H +ATOM 335 C5 DC A 11 71.640 68.630 30.710 1.00 0.00 SEGA C +ATOM 336 H5 DC A 11 70.640 68.240 30.620 1.00 0.00 SEGA H +ATOM 337 C4 DC A 11 71.900 70.020 30.820 1.00 0.00 SEGA C +ATOM 338 N4 DC A 11 70.900 70.850 30.810 1.00 0.00 SEGA N +ATOM 339 H41 DC A 11 71.090 71.850 30.890 1.00 0.00 SEGA H +ATOM 340 H42 DC A 11 69.960 70.500 30.660 1.00 0.00 SEGA H +ATOM 341 N3 DC A 11 73.110 70.530 30.870 1.00 0.00 SEGA N +ATOM 342 C2 DC A 11 74.170 69.690 30.840 1.00 0.00 SEGA C +ATOM 343 O2 DC A 11 75.300 70.190 30.820 1.00 0.00 SEGA O +ATOM 344 C3' DC A 11 75.910 65.110 30.730 1.00 0.00 SEGA C +ATOM 345 H3' DC A 11 75.500 64.110 30.870 1.00 0.00 SEGA H +ATOM 346 C2' DC A 11 75.090 66.120 31.530 1.00 0.00 SEGA C +ATOM 347 H2'1 DC A 11 74.080 65.750 31.620 1.00 0.00 SEGA H +ATOM 348 H2'2 DC A 11 75.480 66.260 32.540 1.00 0.00 SEGA H +ATOM 349 O3' DC A 11 77.320 65.090 30.940 1.00 0.00 SEGA O +ATOM 350 P DC A 12 77.980 64.980 32.380 1.00 0.00 SEGA P +ATOM 351 O1P DC A 12 79.340 64.400 32.220 1.00 0.00 SEGA O +ATOM 352 O2P DC A 12 77.040 64.330 33.310 1.00 0.00 SEGA O +ATOM 353 O5' DC A 12 78.120 66.520 32.730 1.00 0.00 SEGA O +ATOM 354 C5' DC A 12 78.930 67.370 31.920 1.00 0.00 SEGA C +ATOM 355 H5'1 DC A 12 78.400 67.630 31.000 1.00 0.00 SEGA H +ATOM 356 H5'2 DC A 12 79.840 66.840 31.640 1.00 0.00 SEGA H +ATOM 357 C4' DC A 12 79.370 68.640 32.640 1.00 0.00 SEGA C +ATOM 358 H4' DC A 12 80.220 69.060 32.100 1.00 0.00 SEGA H +ATOM 359 O4' DC A 12 78.310 69.590 32.650 1.00 0.00 SEGA O +ATOM 360 C1' DC A 12 77.910 69.850 33.990 1.00 0.00 SEGA C +ATOM 361 H1' DC A 12 78.340 70.810 34.310 1.00 0.00 SEGA H +ATOM 362 N1 DC A 12 76.420 69.910 34.060 1.00 0.00 SEGA N +ATOM 363 C6 DC A 12 75.660 68.770 33.960 1.00 0.00 SEGA C +ATOM 364 H6 DC A 12 76.150 67.820 33.790 1.00 0.00 SEGA H +ATOM 365 C5 DC A 12 74.310 68.820 34.070 1.00 0.00 SEGA C +ATOM 366 H5 DC A 12 73.720 67.930 34.000 1.00 0.00 SEGA H +ATOM 367 C4 DC A 12 73.730 70.110 34.260 1.00 0.00 SEGA C +ATOM 368 N4 DC A 12 72.440 70.220 34.360 1.00 0.00 SEGA N +ATOM 369 H41 DC A 12 72.050 71.150 34.470 1.00 0.00 SEGA H +ATOM 370 H42 DC A 12 71.850 69.420 34.290 1.00 0.00 SEGA H +ATOM 371 N3 DC A 12 74.440 71.220 34.320 1.00 0.00 SEGA N +ATOM 372 C2 DC A 12 75.790 71.150 34.220 1.00 0.00 SEGA C +ATOM 373 O2 DC A 12 76.430 72.190 34.310 1.00 0.00 SEGA O +ATOM 374 C3' DC A 12 79.800 68.350 34.080 1.00 0.00 SEGA C +ATOM 375 H3' DC A 12 80.020 67.290 34.220 1.00 0.00 SEGA H +ATOM 376 C2' DC A 12 78.530 68.730 34.840 1.00 0.00 SEGA C +ATOM 377 H2'1 DC A 12 77.900 67.860 34.910 1.00 0.00 SEGA H +ATOM 378 H2'2 DC A 12 78.740 69.070 35.850 1.00 0.00 SEGA H +ATOM 379 O3' DC A 12 80.960 69.100 34.390 1.00 0.00 SEGA O +ATOM 380 P DC A 13 81.530 69.260 35.870 1.00 0.00 SEGA P +ATOM 381 O1P DC A 13 83.010 69.380 35.780 1.00 0.00 SEGA O +ATOM 382 O2P DC A 13 80.920 68.240 36.750 1.00 0.00 SEGA O +ATOM 383 O5' DC A 13 80.910 70.690 36.220 1.00 0.00 SEGA O +ATOM 384 C5' DC A 13 81.210 71.820 35.410 1.00 0.00 SEGA C +ATOM 385 H5'1 DC A 13 80.740 71.700 34.430 1.00 0.00 SEGA H +ATOM 386 H5'2 DC A 13 82.290 71.880 35.260 1.00 0.00 SEGA H +ATOM 387 C4' DC A 13 80.750 73.140 36.020 1.00 0.00 SEGA C +ATOM 388 H4' DC A 13 81.180 73.950 35.430 1.00 0.00 SEGA H +ATOM 389 O4' DC A 13 79.320 73.250 35.990 1.00 0.00 SEGA O +ATOM 390 C1' DC A 13 78.820 73.360 37.310 1.00 0.00 SEGA C +ATOM 391 H1' DC A 13 78.590 74.410 37.540 1.00 0.00 SEGA H +ATOM 392 N1 DC A 13 77.600 72.520 37.440 1.00 0.00 SEGA N +ATOM 393 C6 DC A 13 77.680 71.150 37.310 1.00 0.00 SEGA C +ATOM 394 H6 DC A 13 78.650 70.720 37.110 1.00 0.00 SEGA H +ATOM 395 C5 DC A 13 76.570 70.380 37.390 1.00 0.00 SEGA C +ATOM 396 H5 DC A 13 76.620 69.320 37.240 1.00 0.00 SEGA H +ATOM 397 C4 DC A 13 75.330 71.050 37.620 1.00 0.00 SEGA C +ATOM 398 N4 DC A 13 74.240 70.360 37.700 1.00 0.00 SEGA N +ATOM 399 H41 DC A 13 73.380 70.880 37.820 1.00 0.00 SEGA H +ATOM 400 H42 DC A 13 74.240 69.370 37.520 1.00 0.00 SEGA H +ATOM 401 N3 DC A 13 75.230 72.350 37.740 1.00 0.00 SEGA N +ATOM 402 C2 DC A 13 76.350 73.110 37.640 1.00 0.00 SEGA C +ATOM 403 O2 DC A 13 76.220 74.330 37.740 1.00 0.00 SEGA O +ATOM 404 C3' DC A 13 81.230 73.290 37.460 1.00 0.00 SEGA C +ATOM 405 H3' DC A 13 82.030 72.590 37.690 1.00 0.00 SEGA H +ATOM 406 C2' DC A 13 79.960 72.910 38.230 1.00 0.00 SEGA C +ATOM 407 H2'1 DC A 13 79.970 71.830 38.380 1.00 0.00 SEGA H +ATOM 408 H2'2 DC A 13 79.900 73.390 39.190 1.00 0.00 SEGA H +ATOM 409 O3' DC A 13 81.690 74.620 37.670 1.00 0.00 SEGA O +ATOM 410 P DT A 14 82.010 75.210 39.110 1.00 0.00 SEGA P +ATOM 411 O1P DT A 14 82.980 76.320 38.980 1.00 0.00 SEGA O +ATOM 412 O2P DT A 14 82.310 74.100 40.050 1.00 0.00 SEGA O +ATOM 413 O5' DT A 14 80.590 75.830 39.460 1.00 0.00 SEGA O +ATOM 414 C5' DT A 14 80.050 76.830 38.610 1.00 0.00 SEGA C +ATOM 415 H5'1 DT A 14 79.720 76.390 37.670 1.00 0.00 SEGA H +ATOM 416 H5'2 DT A 14 80.820 77.570 38.390 1.00 0.00 SEGA H +ATOM 417 C4' DT A 14 78.890 77.570 39.270 1.00 0.00 SEGA C +ATOM 418 H4' DT A 14 78.640 78.440 38.670 1.00 0.00 SEGA H +ATOM 419 O4' DT A 14 77.730 76.740 39.320 1.00 0.00 SEGA O +ATOM 420 C1' DT A 14 77.310 76.600 40.660 1.00 0.00 SEGA C +ATOM 421 H1' DT A 14 76.470 77.280 40.850 1.00 0.00 SEGA H +ATOM 422 N1 DT A 14 76.880 75.190 40.880 1.00 0.00 SEGA N +ATOM 423 C6 DT A 14 77.800 74.160 40.920 1.00 0.00 SEGA C +ATOM 424 H6 DT A 14 78.850 74.390 40.840 1.00 0.00 SEGA H +ATOM 425 C5 DT A 14 77.410 72.870 41.040 1.00 0.00 SEGA C +ATOM 426 C7 DT A 14 78.450 71.770 41.130 1.00 0.00 SEGA C +ATOM 427 H71 DT A 14 79.460 72.180 41.140 1.00 0.00 SEGA H +ATOM 428 H72 DT A 14 78.300 71.210 42.050 1.00 0.00 SEGA H +ATOM 429 H73 DT A 14 78.340 71.090 40.290 1.00 0.00 SEGA H +ATOM 430 C4 DT A 14 75.990 72.530 41.100 1.00 0.00 SEGA C +ATOM 431 O4 DT A 14 75.540 71.380 41.150 1.00 0.00 SEGA O +ATOM 432 N3 DT A 14 75.140 73.610 41.070 1.00 0.00 SEGA N +ATOM 433 H3 DT A 14 74.140 73.440 41.140 1.00 0.00 SEGA H +ATOM 434 C2 DT A 14 75.510 74.930 40.980 1.00 0.00 SEGA C +ATOM 435 O2 DT A 14 74.650 75.810 41.020 1.00 0.00 SEGA O +ATOM 436 C3' DT A 14 79.250 78.030 40.680 1.00 0.00 SEGA C +ATOM 437 H3' DT A 14 80.320 77.910 40.870 1.00 0.00 SEGA H +ATOM 438 C2' DT A 14 78.480 77.030 41.540 1.00 0.00 SEGA C +ATOM 439 H2'1 DT A 14 79.150 76.210 41.780 1.00 0.00 SEGA H +ATOM 440 H2'2 DT A 14 78.130 77.460 42.470 1.00 0.00 SEGA H +ATOM 441 O3' DT A 14 78.910 79.390 40.850 1.00 0.00 SEGA O +ATOM 442 P DG A 15 78.990 80.100 42.280 1.00 0.00 SEGA P +ATOM 443 O1P DG A 15 79.330 81.520 42.060 1.00 0.00 SEGA O +ATOM 444 O2P DG A 15 79.840 79.290 43.170 1.00 0.00 SEGA O +ATOM 445 O5' DG A 15 77.480 79.960 42.760 1.00 0.00 SEGA O +ATOM 446 C5' DG A 15 76.420 80.480 41.980 1.00 0.00 SEGA C +ATOM 447 H5'1 DG A 15 76.360 79.950 41.030 1.00 0.00 SEGA H +ATOM 448 H5'2 DG A 15 76.610 81.530 41.780 1.00 0.00 SEGA H +ATOM 449 C4' DG A 15 75.070 80.360 42.700 1.00 0.00 SEGA C +ATOM 450 H4' DG A 15 74.370 81.000 42.160 1.00 0.00 SEGA H +ATOM 451 O4' DG A 15 74.570 79.030 42.700 1.00 0.00 SEGA O +ATOM 452 C1' DG A 15 74.360 78.590 44.030 1.00 0.00 SEGA C +ATOM 453 H1' DG A 15 73.300 78.700 44.310 1.00 0.00 SEGA H +ATOM 454 N9 DG A 15 74.760 77.170 44.180 1.00 0.00 SEGA N +ATOM 455 C8 DG A 15 76.030 76.660 44.240 1.00 0.00 SEGA C +ATOM 456 H8 DG A 15 76.900 77.300 44.220 1.00 0.00 SEGA H +ATOM 457 N7 DG A 15 76.090 75.360 44.290 1.00 0.00 SEGA N +ATOM 458 C5 DG A 15 74.740 74.980 44.330 1.00 0.00 SEGA C +ATOM 459 C6 DG A 15 74.120 73.680 44.410 1.00 0.00 SEGA C +ATOM 460 O6 DG A 15 74.630 72.560 44.420 1.00 0.00 SEGA O +ATOM 461 N1 DG A 15 72.740 73.740 44.490 1.00 0.00 SEGA N +ATOM 462 H1 DG A 15 72.250 72.870 44.570 1.00 0.00 SEGA H +ATOM 463 C2 DG A 15 72.030 74.890 44.460 1.00 0.00 SEGA C +ATOM 464 N2 DG A 15 70.740 74.780 44.570 1.00 0.00 SEGA N +ATOM 465 H21 DG A 15 70.300 73.860 44.660 1.00 0.00 SEGA H +ATOM 466 H22 DG A 15 70.190 75.620 44.630 1.00 0.00 SEGA H +ATOM 467 N3 DG A 15 72.550 76.110 44.340 1.00 0.00 SEGA N +ATOM 468 C4 DG A 15 73.920 76.090 44.290 1.00 0.00 SEGA C +ATOM 469 C3' DG A 15 75.130 80.850 44.140 1.00 0.00 SEGA C +ATOM 470 H3' DG A 15 76.030 81.440 44.330 1.00 0.00 SEGA H +ATOM 471 C2' DG A 15 75.200 79.530 44.890 1.00 0.00 SEGA C +ATOM 472 H2'1 DG A 15 76.240 79.210 44.930 1.00 0.00 SEGA H +ATOM 473 H2'2 DG A 15 74.820 79.580 45.900 1.00 0.00 SEGA H +ATOM 474 O3' DG A 15 73.980 81.640 44.380 1.00 0.00 SEGA O +ATOM 475 P DA A 16 73.530 82.110 45.830 1.00 0.00 SEGA P +ATOM 476 O1P DA A 16 72.880 83.420 45.680 1.00 0.00 SEGA O +ATOM 477 O2P DA A 16 74.660 81.980 46.780 1.00 0.00 SEGA O +ATOM 478 O5' DA A 16 72.440 81.010 46.160 1.00 0.00 SEGA O +ATOM 479 C5' DA A 16 71.290 80.880 45.340 1.00 0.00 SEGA C +ATOM 480 H5'1 DA A 16 71.560 80.380 44.410 1.00 0.00 SEGA H +ATOM 481 H5'2 DA A 16 70.920 81.870 45.100 1.00 0.00 SEGA H +ATOM 482 C4' DA A 16 70.150 80.110 46.000 1.00 0.00 SEGA C +ATOM 483 H4' DA A 16 69.250 80.300 45.410 1.00 0.00 SEGA H +ATOM 484 O4' DA A 16 70.390 78.710 46.050 1.00 0.00 SEGA O +ATOM 485 C1' DA A 16 70.560 78.290 47.400 1.00 0.00 SEGA C +ATOM 486 H1' DA A 16 69.680 77.720 47.720 1.00 0.00 SEGA H +ATOM 487 N9 DA A 16 71.770 77.440 47.520 1.00 0.00 SEGA N +ATOM 488 C8 DA A 16 73.100 77.810 47.460 1.00 0.00 SEGA C +ATOM 489 H8 DA A 16 73.400 78.840 47.310 1.00 0.00 SEGA H +ATOM 490 N7 DA A 16 73.950 76.830 47.600 1.00 0.00 SEGA N +ATOM 491 C5 DA A 16 73.110 75.720 47.740 1.00 0.00 SEGA C +ATOM 492 C6 DA A 16 73.310 74.330 47.900 1.00 0.00 SEGA C +ATOM 493 N6 DA A 16 74.500 73.760 47.960 1.00 0.00 SEGA N +ATOM 494 H61 DA A 16 74.570 72.750 48.010 1.00 0.00 SEGA H +ATOM 495 H62 DA A 16 75.320 74.340 47.970 1.00 0.00 SEGA H +ATOM 496 N1 DA A 16 72.290 73.480 47.970 1.00 0.00 SEGA N +ATOM 497 C2 DA A 16 71.060 73.980 47.920 1.00 0.00 SEGA C +ATOM 498 H2 DA A 16 70.250 73.270 48.000 1.00 0.00 SEGA H +ATOM 499 N3 DA A 16 70.700 75.260 47.810 1.00 0.00 SEGA N +ATOM 500 C4 DA A 16 71.790 76.080 47.700 1.00 0.00 SEGA C +ATOM 501 C3' DA A 16 69.890 80.600 47.430 1.00 0.00 SEGA C +ATOM 502 H3' DA A 16 70.300 81.600 47.590 1.00 0.00 SEGA H +ATOM 503 C2' DA A 16 70.670 79.570 48.230 1.00 0.00 SEGA C +ATOM 504 H2'1 DA A 16 71.700 79.900 48.340 1.00 0.00 SEGA H +ATOM 505 H2'2 DA A 16 70.240 79.430 49.220 1.00 0.00 SEGA H +ATOM 506 O3' DA A 16 68.490 80.610 47.640 1.00 0.00 SEGA O +ATOM 507 P DT A 17 67.830 80.880 49.060 1.00 0.00 SEGA P +ATOM 508 O1P DT A 17 66.550 81.580 48.840 1.00 0.00 SEGA O +ATOM 509 O2P DT A 17 68.820 81.490 49.970 1.00 0.00 SEGA O +ATOM 510 O5' DT A 17 67.550 79.390 49.560 1.00 0.00 SEGA O +ATOM 511 C5' DT A 17 66.680 78.540 48.810 1.00 0.00 SEGA C +ATOM 512 H5'1 DT A 17 67.130 78.320 47.840 1.00 0.00 SEGA H +ATOM 513 H5'2 DT A 17 65.740 79.070 48.640 1.00 0.00 SEGA H +ATOM 514 C4' DT A 17 66.360 77.230 49.530 1.00 0.00 SEGA C +ATOM 515 H4' DT A 17 65.530 76.760 49.000 1.00 0.00 SEGA H +ATOM 516 O4' DT A 17 67.480 76.330 49.510 1.00 0.00 SEGA O +ATOM 517 C1' DT A 17 67.860 76.000 50.830 1.00 0.00 SEGA C +ATOM 518 H1' DT A 17 67.420 75.040 51.110 1.00 0.00 SEGA H +ATOM 519 N1 DT A 17 69.350 75.930 50.940 1.00 0.00 SEGA N +ATOM 520 C6 DT A 17 70.120 77.080 50.900 1.00 0.00 SEGA C +ATOM 521 H6 DT A 17 69.630 78.030 50.740 1.00 0.00 SEGA H +ATOM 522 C5 DT A 17 71.470 77.040 51.060 1.00 0.00 SEGA C +ATOM 523 C7 DT A 17 72.260 78.330 51.060 1.00 0.00 SEGA C +ATOM 524 H71 DT A 17 71.610 79.200 51.020 1.00 0.00 SEGA H +ATOM 525 H72 DT A 17 72.850 78.380 51.970 1.00 0.00 SEGA H +ATOM 526 H73 DT A 17 72.950 78.330 50.210 1.00 0.00 SEGA H +ATOM 527 C4 DT A 17 72.150 75.760 51.260 1.00 0.00 SEGA C +ATOM 528 O4 DT A 17 73.360 75.620 51.460 1.00 0.00 SEGA O +ATOM 529 N3 DT A 17 71.330 74.660 51.230 1.00 0.00 SEGA N +ATOM 530 H3 DT A 17 71.770 73.750 51.330 1.00 0.00 SEGA H +ATOM 531 C2 DT A 17 69.970 74.670 51.060 1.00 0.00 SEGA C +ATOM 532 O2 DT A 17 69.350 73.610 51.040 1.00 0.00 SEGA O +ATOM 533 C3' DT A 17 65.940 77.450 50.990 1.00 0.00 SEGA C +ATOM 534 H3' DT A 17 65.690 78.500 51.170 1.00 0.00 SEGA H +ATOM 535 C2' DT A 17 67.230 77.090 51.720 1.00 0.00 SEGA C +ATOM 536 H2'1 DT A 17 67.840 77.990 51.780 1.00 0.00 SEGA H +ATOM 537 H2'2 DT A 17 67.070 76.740 52.730 1.00 0.00 SEGA H +ATOM 538 O3' DT A 17 64.800 76.640 51.280 1.00 0.00 SEGA O +ATOM 539 P DC A 18 64.290 76.350 52.770 1.00 0.00 SEGA P +ATOM 540 O1P DC A 18 62.850 76.050 52.710 1.00 0.00 SEGA O +ATOM 541 O2P DC A 18 64.770 77.370 53.720 1.00 0.00 SEGA O +ATOM 542 O5' DC A 18 65.050 74.990 53.060 1.00 0.00 SEGA O +ATOM 543 C5' DC A 18 64.800 73.860 52.250 1.00 0.00 SEGA C +ATOM 544 H5'1 DC A 18 65.280 73.990 51.280 1.00 0.00 SEGA H +ATOM 545 H5'2 DC A 18 63.720 73.770 52.100 1.00 0.00 SEGA H +ATOM 546 C4' DC A 18 65.280 72.560 52.880 1.00 0.00 SEGA C +ATOM 547 H4' DC A 18 64.880 71.750 52.280 1.00 0.00 SEGA H +ATOM 548 O4' DC A 18 66.700 72.500 52.870 1.00 0.00 SEGA O +ATOM 549 C1' DC A 18 67.190 72.410 54.190 1.00 0.00 SEGA C +ATOM 550 H1' DC A 18 67.470 71.370 54.400 1.00 0.00 SEGA H +ATOM 551 N1 DC A 18 68.380 73.300 54.340 1.00 0.00 SEGA N +ATOM 552 C6 DC A 18 68.250 74.670 54.280 1.00 0.00 SEGA C +ATOM 553 H6 DC A 18 67.270 75.100 54.120 1.00 0.00 SEGA H +ATOM 554 C5 DC A 18 69.330 75.470 54.400 1.00 0.00 SEGA C +ATOM 555 H5 DC A 18 69.230 76.540 54.360 1.00 0.00 SEGA H +ATOM 556 C4 DC A 18 70.590 74.840 54.590 1.00 0.00 SEGA C +ATOM 557 N4 DC A 18 71.670 75.560 54.680 1.00 0.00 SEGA N +ATOM 558 H41 DC A 18 72.550 75.060 54.770 1.00 0.00 SEGA H +ATOM 559 H42 DC A 18 71.600 76.550 54.630 1.00 0.00 SEGA H +ATOM 560 N3 DC A 18 70.740 73.530 54.630 1.00 0.00 SEGA N +ATOM 561 C2 DC A 18 69.650 72.740 54.510 1.00 0.00 SEGA C +ATOM 562 O2 DC A 18 69.820 71.520 54.580 1.00 0.00 SEGA O +ATOM 563 C3' DC A 18 64.780 72.390 54.310 1.00 0.00 SEGA C +ATOM 564 H3' DC A 18 63.960 73.090 54.530 1.00 0.00 SEGA H +ATOM 565 C2' DC A 18 66.020 72.800 55.100 1.00 0.00 SEGA C +ATOM 566 H2'1 DC A 18 65.980 73.870 55.280 1.00 0.00 SEGA H +ATOM 567 H2'2 DC A 18 66.100 72.300 56.050 1.00 0.00 SEGA H +ATOM 568 O3' DC A 18 64.310 71.060 54.510 1.00 0.00 SEGA O +ATOM 569 P DG A 19 63.970 70.480 55.960 1.00 0.00 SEGA P +ATOM 570 O1P DG A 19 62.970 69.400 55.840 1.00 0.00 SEGA O +ATOM 571 O2P DG A 19 63.740 71.590 56.900 1.00 0.00 SEGA O +ATOM 572 O5' DG A 19 65.380 69.830 56.300 1.00 0.00 SEGA O +ATOM 573 C5' DG A 19 65.930 68.820 55.460 1.00 0.00 SEGA C +ATOM 574 H5'1 DG A 19 66.370 69.270 54.570 1.00 0.00 SEGA H +ATOM 575 H5'2 DG A 19 65.140 68.150 55.150 1.00 0.00 SEGA H +ATOM 576 C4' DG A 19 66.990 67.980 56.180 1.00 0.00 SEGA C +ATOM 577 H4' DG A 19 67.160 67.090 55.580 1.00 0.00 SEGA H +ATOM 578 O4' DG A 19 68.240 68.670 56.300 1.00 0.00 SEGA O +ATOM 579 C1' DG A 19 68.510 68.960 57.660 1.00 0.00 SEGA C +ATOM 580 H1' DG A 19 69.290 68.290 58.030 1.00 0.00 SEGA H +ATOM 581 N9 DG A 19 68.980 70.360 57.770 1.00 0.00 SEGA N +ATOM 582 C8 DG A 19 68.240 71.520 57.760 1.00 0.00 SEGA C +ATOM 583 H8 DG A 19 67.160 71.500 57.700 1.00 0.00 SEGA H +ATOM 584 N7 DG A 19 68.940 72.620 57.830 1.00 0.00 SEGA N +ATOM 585 C5 DG A 19 70.260 72.160 57.900 1.00 0.00 SEGA C +ATOM 586 C6 DG A 19 71.510 72.870 58.010 1.00 0.00 SEGA C +ATOM 587 O6 DG A 19 71.710 74.080 58.050 1.00 0.00 SEGA O +ATOM 588 N1 DG A 19 72.610 72.040 58.100 1.00 0.00 SEGA N +ATOM 589 H1 DG A 19 73.520 72.470 58.170 1.00 0.00 SEGA H +ATOM 590 C2 DG A 19 72.530 70.690 58.080 1.00 0.00 SEGA C +ATOM 591 N2 DG A 19 73.650 70.030 58.200 1.00 0.00 SEGA N +ATOM 592 H21 DG A 19 74.540 70.520 58.230 1.00 0.00 SEGA H +ATOM 593 H22 DG A 19 73.610 69.030 58.170 1.00 0.00 SEGA H +ATOM 594 N3 DG A 19 71.410 69.980 57.970 1.00 0.00 SEGA N +ATOM 595 C4 DG A 19 70.290 70.780 57.870 1.00 0.00 SEGA C +ATOM 596 C3' DG A 19 66.540 67.570 57.580 1.00 0.00 SEGA C +ATOM 597 H3' DG A 19 65.450 67.660 57.680 1.00 0.00 SEGA H +ATOM 598 C2' DG A 19 67.220 68.660 58.420 1.00 0.00 SEGA C +ATOM 599 H2'1 DG A 19 66.570 69.540 58.460 1.00 0.00 SEGA H +ATOM 600 H2'2 DG A 19 67.410 68.360 59.440 1.00 0.00 SEGA H +ATOM 601 O3' DG A 19 66.910 66.210 57.790 1.00 0.00 SEGA O +ATOM 602 P DC A 20 67.080 65.570 59.240 1.00 0.00 SEGA P +ATOM 603 O1P DC A 20 66.950 64.090 59.120 1.00 0.00 SEGA O +ATOM 604 O2P DC A 20 66.200 66.270 60.200 1.00 0.00 SEGA O +ATOM 605 O5' DC A 20 68.580 65.930 59.570 1.00 0.00 SEGA O +ATOM 606 C5' DC A 20 69.640 65.450 58.740 1.00 0.00 SEGA C +ATOM 607 H5'1 DC A 20 69.680 66.020 57.810 1.00 0.00 SEGA H +ATOM 608 H5'2 DC A 20 69.460 64.410 58.480 1.00 0.00 SEGA H +ATOM 609 C4' DC A 20 71.000 65.510 59.440 1.00 0.00 SEGA C +ATOM 610 H4' DC A 20 71.720 64.930 58.860 1.00 0.00 SEGA H +ATOM 611 O4' DC A 20 71.450 66.860 59.520 1.00 0.00 SEGA O +ATOM 612 C1' DC A 20 71.650 67.220 60.870 1.00 0.00 SEGA C +ATOM 613 H1' DC A 20 72.720 67.130 61.110 1.00 0.00 SEGA H +ATOM 614 N1 DC A 20 71.190 68.630 61.060 1.00 0.00 SEGA N +ATOM 615 C6 DC A 20 69.860 68.950 60.920 1.00 0.00 SEGA C +ATOM 616 H6 DC A 20 69.140 68.170 60.700 1.00 0.00 SEGA H +ATOM 617 C5 DC A 20 69.450 70.240 61.040 1.00 0.00 SEGA C +ATOM 618 H5 DC A 20 68.410 70.500 60.910 1.00 0.00 SEGA H +ATOM 619 C4 DC A 20 70.450 71.220 61.270 1.00 0.00 SEGA C +ATOM 620 N4 DC A 20 70.130 72.480 61.310 1.00 0.00 SEGA N +ATOM 621 H41 DC A 20 70.880 73.150 61.430 1.00 0.00 SEGA H +ATOM 622 H42 DC A 20 69.190 72.750 61.100 1.00 0.00 SEGA H +ATOM 623 N3 DC A 20 71.720 70.940 61.430 1.00 0.00 SEGA N +ATOM 624 C2 DC A 20 72.120 69.640 61.310 1.00 0.00 SEGA C +ATOM 625 O2 DC A 20 73.310 69.400 61.490 1.00 0.00 SEGA O +ATOM 626 C3' DC A 20 70.910 64.930 60.860 1.00 0.00 SEGA C +ATOM 627 H3' DC A 20 69.990 64.360 60.990 1.00 0.00 SEGA H +ATOM 628 C2' DC A 20 70.850 66.200 61.690 1.00 0.00 SEGA C +ATOM 629 H2'1 DC A 20 69.810 66.490 61.820 1.00 0.00 SEGA H +ATOM 630 H2'2 DC A 20 71.290 66.060 62.670 1.00 0.00 SEGA H +ATOM 631 O3' DC A 20 72.010 64.070 61.110 1.00 0.00 SEGA O +ATOM 632 P DT A 21 72.370 63.510 62.550 1.00 0.00 SEGA P +ATOM 633 O1P DT A 21 73.060 62.210 62.390 1.00 0.00 SEGA O +ATOM 634 O2P DT A 21 71.180 63.590 63.430 1.00 0.00 SEGA O +ATOM 635 O5' DT A 21 73.420 64.600 63.040 1.00 0.00 SEGA O +ATOM 636 C5' DT A 21 74.620 64.800 62.300 1.00 0.00 SEGA C +ATOM 637 H5'1 DT A 21 74.390 65.270 61.340 1.00 0.00 SEGA H +ATOM 638 H5'2 DT A 21 75.070 63.830 62.100 1.00 0.00 SEGA H +ATOM 639 C4' DT A 21 75.660 65.660 63.050 1.00 0.00 SEGA C +ATOM 640 H4' DT A 21 76.610 65.560 62.530 1.00 0.00 SEGA H +ATOM 641 O4' DT A 21 75.250 67.020 63.030 1.00 0.00 SEGA O +ATOM 642 C1' DT A 21 75.100 67.490 64.360 1.00 0.00 SEGA C +ATOM 643 H1' DT A 21 76.030 67.970 64.680 1.00 0.00 SEGA H +ATOM 644 N1 DT A 21 73.950 68.430 64.450 1.00 0.00 SEGA N +ATOM 645 C6 DT A 21 72.650 67.970 64.370 1.00 0.00 SEGA C +ATOM 646 H6 DT A 21 72.480 66.930 64.160 1.00 0.00 SEGA H +ATOM 647 C5 DT A 21 71.600 68.810 64.530 1.00 0.00 SEGA C +ATOM 648 C7 DT A 21 70.190 68.270 64.470 1.00 0.00 SEGA C +ATOM 649 H71 DT A 21 70.170 67.190 64.320 1.00 0.00 SEGA H +ATOM 650 H72 DT A 21 69.680 68.500 65.400 1.00 0.00 SEGA H +ATOM 651 H73 DT A 21 69.650 68.750 63.650 1.00 0.00 SEGA H +ATOM 652 C4 DT A 21 71.810 70.240 64.750 1.00 0.00 SEGA C +ATOM 653 O4 DT A 21 70.920 71.060 64.920 1.00 0.00 SEGA O +ATOM 654 N3 DT A 21 73.130 70.630 64.770 1.00 0.00 SEGA N +ATOM 655 H3 DT A 21 73.320 71.620 64.830 1.00 0.00 SEGA H +ATOM 656 C2 DT A 21 74.220 69.800 64.630 1.00 0.00 SEGA C +ATOM 657 O2 DT A 21 75.360 70.260 64.710 1.00 0.00 SEGA O +ATOM 658 C3' DT A 21 75.830 65.210 64.510 1.00 0.00 SEGA C +ATOM 659 H3' DT A 21 75.430 64.200 64.660 1.00 0.00 SEGA H +ATOM 660 C2' DT A 21 74.920 66.220 65.190 1.00 0.00 SEGA C +ATOM 661 H2'1 DT A 21 73.910 65.830 65.140 1.00 0.00 SEGA H +ATOM 662 H2'2 DT A 21 75.140 66.420 66.230 1.00 0.00 SEGA H +ATOM 663 O3' DT A 21 77.200 65.230 64.900 1.00 0.00 SEGA O +ATOM 664 P DG A 22 77.680 65.360 66.420 1.00 0.00 SEGA P +ATOM 665 O1P DG A 22 79.060 64.850 66.550 1.00 0.00 SEGA O +ATOM 666 O2P DG A 22 76.630 64.880 67.350 1.00 0.00 SEGA O +ATOM 667 O5' DG A 22 77.740 66.940 66.530 1.00 0.00 SEGA O +ATOM 668 C5' DG A 22 78.670 67.700 65.770 1.00 0.00 SEGA C +ATOM 669 H5'1 DG A 22 78.150 68.180 64.940 1.00 0.00 SEGA H +ATOM 670 H5'2 DG A 22 79.430 67.050 65.340 1.00 0.00 SEGA H +ATOM 671 C4' DG A 22 79.370 68.770 66.610 1.00 0.00 SEGA C +ATOM 672 H4' DG A 22 80.260 69.080 66.060 1.00 0.00 SEGA H 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66.320 69.170 88.360 1.00 0.00 SEGA H +ATOM 891 H5'2 DT A 29 65.200 67.970 89.040 1.00 0.00 SEGA H +ATOM 892 C4' DT A 29 67.070 68.090 90.070 1.00 0.00 SEGA C +ATOM 893 H4' DT A 29 67.390 67.200 89.530 1.00 0.00 SEGA H +ATOM 894 O4' DT A 29 68.160 68.990 90.120 1.00 0.00 SEGA O +ATOM 895 C1' DT A 29 68.610 69.120 91.450 1.00 0.00 SEGA C +ATOM 896 H1' DT A 29 69.430 68.420 91.620 1.00 0.00 SEGA H +ATOM 897 N1 DT A 29 69.050 70.530 91.630 1.00 0.00 SEGA N +ATOM 898 C6 DT A 29 68.140 71.570 91.590 1.00 0.00 SEGA C +ATOM 899 H6 DT A 29 67.090 71.340 91.460 1.00 0.00 SEGA H +ATOM 900 C5 DT A 29 68.540 72.860 91.680 1.00 0.00 SEGA C +ATOM 901 C7 DT A 29 67.500 73.970 91.650 1.00 0.00 SEGA C +ATOM 902 H71 DT A 29 66.490 73.570 91.580 1.00 0.00 SEGA H +ATOM 903 H72 DT A 29 67.550 74.550 92.570 1.00 0.00 SEGA H +ATOM 904 H73 DT A 29 67.690 74.650 90.820 1.00 0.00 SEGA H +ATOM 905 C4 DT A 29 69.960 73.180 91.800 1.00 0.00 SEGA C +ATOM 906 O4 DT A 29 70.450 74.310 91.880 1.00 0.00 SEGA O +ATOM 907 N3 DT A 29 70.800 72.100 91.830 1.00 0.00 SEGA N +ATOM 908 H3 DT A 29 71.800 72.270 91.870 1.00 0.00 SEGA H +ATOM 909 C2 DT A 29 70.420 70.780 91.760 1.00 0.00 SEGA C +ATOM 910 O2 DT A 29 71.280 69.900 91.850 1.00 0.00 SEGA O +ATOM 911 C3' DT A 29 66.640 67.710 91.500 1.00 0.00 SEGA C +ATOM 912 H3' DT A 29 65.570 67.880 91.650 1.00 0.00 SEGA H +ATOM 913 C2' DT A 29 67.420 68.730 92.340 1.00 0.00 SEGA C +ATOM 914 H2'1 DT A 29 66.760 69.570 92.550 1.00 0.00 SEGA H +ATOM 915 H2'2 DT A 29 67.760 68.320 93.280 1.00 0.00 SEGA H +ATOM 916 O3' DT A 29 66.920 66.340 91.740 1.00 0.00 SEGA O +ATOM 917 P DG A 30 66.870 65.680 93.200 1.00 0.00 SEGA P +ATOM 918 O1P DG A 30 66.590 64.240 93.030 1.00 0.00 SEGA O +ATOM 919 O2P DG A 30 66.020 66.490 94.080 1.00 0.00 SEGA O +ATOM 920 O5' DG A 30 68.390 65.870 93.640 1.00 0.00 SEGA O +ATOM 921 C5' DG A 30 69.440 65.340 92.840 1.00 0.00 SEGA C +ATOM 922 H5'1 DG A 30 69.480 65.860 91.880 1.00 0.00 SEGA H +ATOM 923 H5'2 DG A 30 69.250 64.280 92.660 1.00 0.00 SEGA H +ATOM 924 C4' DG A 30 70.790 65.480 93.540 1.00 0.00 SEGA C +ATOM 925 H4' DG A 30 71.510 64.880 92.990 1.00 0.00 SEGA H +ATOM 926 O4' DG A 30 71.220 66.840 93.540 1.00 0.00 SEGA O +ATOM 927 C1' DG A 30 71.500 67.260 94.860 1.00 0.00 SEGA C +ATOM 928 H1' DG A 30 72.570 67.160 95.060 1.00 0.00 SEGA H +ATOM 929 N9 DG A 30 71.080 68.680 95.020 1.00 0.00 SEGA N +ATOM 930 C8 DG A 30 69.810 69.200 95.130 1.00 0.00 SEGA C +ATOM 931 H8 DG A 30 68.930 68.570 95.080 1.00 0.00 SEGA H +ATOM 932 N7 DG A 30 69.760 70.490 95.310 1.00 0.00 SEGA N +ATOM 933 C5 DG A 30 71.120 70.860 95.290 1.00 0.00 SEGA C +ATOM 934 C6 DG A 30 71.750 72.140 95.450 1.00 0.00 SEGA C +ATOM 935 O6 DG A 30 71.240 73.240 95.660 1.00 0.00 SEGA O +ATOM 936 N1 DG A 30 73.130 72.090 95.390 1.00 0.00 SEGA N +ATOM 937 H1 DG A 30 73.640 72.960 95.450 1.00 0.00 SEGA H +ATOM 938 C2 DG A 30 73.830 70.940 95.240 1.00 0.00 SEGA C +ATOM 939 N2 DG A 30 75.130 71.030 95.280 1.00 0.00 SEGA N +ATOM 940 H21 DG A 30 75.590 71.930 95.380 1.00 0.00 SEGA H +ATOM 941 H22 DG A 30 75.650 70.170 95.210 1.00 0.00 SEGA H +ATOM 942 N3 DG A 30 73.300 69.730 95.120 1.00 0.00 SEGA N +ATOM 943 C4 DG A 30 71.930 69.760 95.130 1.00 0.00 SEGA C +ATOM 944 C3' DG A 30 70.740 64.980 94.990 1.00 0.00 SEGA C +ATOM 945 H3' DG A 30 69.820 64.430 95.190 1.00 0.00 SEGA H +ATOM 946 C2' DG A 30 70.710 66.300 95.750 1.00 0.00 SEGA C +ATOM 947 H2'1 DG A 30 69.670 66.620 95.840 1.00 0.00 SEGA H +ATOM 948 H2'2 DG A 30 71.150 66.240 96.740 1.00 0.00 SEGA H +ATOM 949 O3' DG A 30 71.860 64.130 95.200 1.00 0.00 SEGA O +ATOM 950 P DG A 31 72.360 63.680 96.650 1.00 0.00 SEGA P +ATOM 951 O1P DG A 31 73.040 62.380 96.520 1.00 0.00 SEGA O +ATOM 952 O2P DG A 31 71.260 63.800 97.620 1.00 0.00 SEGA O +ATOM 953 O5' DG A 31 73.460 64.780 96.990 1.00 0.00 SEGA O +ATOM 954 C5' DG A 31 74.610 64.920 96.160 1.00 0.00 SEGA C +ATOM 955 H5'1 DG A 31 74.340 65.410 95.230 1.00 0.00 SEGA H +ATOM 956 H5'2 DG A 31 75.000 63.930 95.910 1.00 0.00 SEGA H +ATOM 957 C4' DG A 31 75.750 65.700 96.830 1.00 0.00 SEGA C +ATOM 958 H4' DG A 31 76.640 65.580 96.220 1.00 0.00 SEGA H +ATOM 959 O4' DG A 31 75.430 67.080 96.900 1.00 0.00 SEGA O +ATOM 960 C1' DG A 31 75.270 67.480 98.250 1.00 0.00 SEGA C +ATOM 961 H1' DG A 31 76.140 68.070 98.540 1.00 0.00 SEGA H +ATOM 962 N9 DG A 31 74.060 68.330 98.380 1.00 0.00 SEGA N +ATOM 963 C8 DG A 31 72.740 67.950 98.420 1.00 0.00 SEGA C +ATOM 964 H8 DG A 31 72.450 66.910 98.340 1.00 0.00 SEGA H +ATOM 965 N7 DG A 31 71.890 68.930 98.570 1.00 0.00 SEGA N +ATOM 966 C5 DG A 31 72.730 70.060 98.600 1.00 0.00 SEGA C +ATOM 967 C6 DG A 31 72.440 71.460 98.730 1.00 0.00 SEGA C +ATOM 968 O6 DG A 31 71.340 72.020 98.830 1.00 0.00 SEGA O +ATOM 969 N1 DG A 31 73.560 72.270 98.740 1.00 0.00 SEGA N +ATOM 970 H1 DG A 31 73.420 73.260 98.830 1.00 0.00 SEGA H +ATOM 971 C2 DG A 31 74.820 71.800 98.640 1.00 0.00 SEGA C +ATOM 972 N2 DG A 31 75.780 72.680 98.720 1.00 0.00 SEGA N +ATOM 973 H21 DG A 31 75.580 73.660 98.830 1.00 0.00 SEGA H +ATOM 974 H22 DG A 31 76.720 72.330 98.610 1.00 0.00 SEGA H +ATOM 975 N3 DG A 31 75.150 70.520 98.540 1.00 0.00 SEGA N +ATOM 976 C4 DG A 31 74.060 69.690 98.500 1.00 0.00 SEGA C +ATOM 977 C3' DG A 31 76.040 65.200 98.260 1.00 0.00 SEGA C +ATOM 978 H3' DG A 31 75.650 64.200 98.400 1.00 0.00 SEGA H +ATOM 979 C2' DG A 31 75.220 66.200 99.070 1.00 0.00 SEGA C +ATOM 980 H2'1 DG A 31 74.200 65.820 99.150 1.00 0.00 SEGA H +ATOM 981 H2'2 DG A 31 75.600 66.340 100.080 1.00 0.00 SEGA H +ATOM 982 O3' DG A 31 77.460 65.190 98.470 1.00 0.00 SEGA O +ATOM 983 P DA A 32 78.150 65.180 99.920 1.00 0.00 SEGA P +ATOM 984 O1P DA A 32 79.560 64.760 99.750 1.00 0.00 SEGA O +ATOM 985 O2P DA A 32 77.300 64.410 100.850 1.00 0.00 SEGA O +ATOM 986 O5' DA A 32 78.150 66.730 100.270 1.00 0.00 SEGA O +ATOM 987 C5' DA A 32 78.850 67.650 99.450 1.00 0.00 SEGA C +ATOM 988 H5'1 DA A 32 78.190 68.020 98.660 1.00 0.00 SEGA H +ATOM 989 H5'2 DA A 32 79.680 67.150 98.950 1.00 0.00 SEGA H +ATOM 990 C4' DA A 32 79.420 68.850 100.220 1.00 0.00 SEGA C +ATOM 991 H4' DA A 32 80.270 69.230 99.650 1.00 0.00 SEGA H +ATOM 992 O4' DA A 32 78.450 69.880 100.320 1.00 0.00 SEGA O +ATOM 993 C1' DA A 32 78.020 70.020 101.660 1.00 0.00 SEGA C +ATOM 994 H1' DA A 32 78.390 70.970 102.060 1.00 0.00 SEGA H +ATOM 995 N9 DA A 32 76.540 69.990 101.710 1.00 0.00 SEGA N +ATOM 996 C8 DA A 32 75.700 68.910 101.610 1.00 0.00 SEGA C +ATOM 997 H8 DA A 32 76.070 67.910 101.440 1.00 0.00 SEGA H +ATOM 998 N7 DA A 32 74.440 69.190 101.760 1.00 0.00 SEGA N +ATOM 999 C5 DA A 32 74.450 70.580 101.920 1.00 0.00 SEGA C +ATOM 1000 C6 DA A 32 73.450 71.560 102.090 1.00 0.00 SEGA C +ATOM 1001 N6 DA A 32 72.160 71.300 102.100 1.00 0.00 SEGA N +ATOM 1002 H61 DA A 32 71.500 72.070 102.140 1.00 0.00 SEGA H +ATOM 1003 H62 DA A 32 71.840 70.380 101.840 1.00 0.00 SEGA H +ATOM 1004 N1 DA A 32 73.760 72.850 102.230 1.00 0.00 SEGA N +ATOM 1005 C2 DA A 32 75.040 73.180 102.180 1.00 0.00 SEGA C +ATOM 1006 H2 DA A 32 75.250 74.240 102.290 1.00 0.00 SEGA H +ATOM 1007 N3 DA A 32 76.100 72.390 102.050 1.00 0.00 SEGA N +ATOM 1008 C4 DA A 32 75.720 71.080 101.900 1.00 0.00 SEGA C +ATOM 1009 C3' DA A 32 79.900 68.490 101.640 1.00 0.00 SEGA C +ATOM 1010 H3' DA A 32 80.080 67.410 101.730 1.00 0.00 SEGA H +ATOM 1011 C2' DA A 32 78.640 68.850 102.430 1.00 0.00 SEGA C +ATOM 1012 H2'1 DA A 32 77.990 67.980 102.450 1.00 0.00 SEGA H +ATOM 1013 H2'2 DA A 32 78.840 69.130 103.460 1.00 0.00 SEGA H +ATOM 1014 O3' DA A 32 81.100 69.190 101.930 1.00 0.00 SEGA O +ATOM 1015 P DC A 33 81.600 69.530 103.420 1.00 0.00 SEGA P +ATOM 1016 O1P DC A 33 83.070 69.760 103.420 1.00 0.00 SEGA O +ATOM 1017 O2P DC A 33 81.030 68.580 104.390 1.00 0.00 SEGA O +ATOM 1018 O5' DC A 33 80.910 70.950 103.670 1.00 0.00 SEGA O +ATOM 1019 C5' DC A 33 81.090 71.990 102.720 1.00 0.00 SEGA C +ATOM 1020 H5'1 DC A 33 80.670 71.680 101.760 1.00 0.00 SEGA H +ATOM 1021 H5'2 DC A 33 82.160 72.140 102.570 1.00 0.00 SEGA H +ATOM 1022 C4' DC A 33 80.470 73.350 103.100 1.00 0.00 SEGA C +ATOM 1023 H4' DC A 33 80.700 74.000 102.270 1.00 0.00 SEGA H +ATOM 1024 O4' DC A 33 79.060 73.260 103.260 1.00 0.00 SEGA O +ATOM 1025 C1' DC A 33 78.700 73.520 104.610 1.00 0.00 SEGA C +ATOM 1026 H1' DC A 33 78.350 74.550 104.690 1.00 0.00 SEGA H +ATOM 1027 N1 DC A 33 77.600 72.600 105.020 1.00 0.00 SEGA N +ATOM 1028 C6 DC A 33 77.750 71.240 104.990 1.00 0.00 SEGA C +ATOM 1029 H6 DC A 33 78.730 70.820 104.810 1.00 0.00 SEGA H +ATOM 1030 C5 DC A 33 76.670 70.430 105.150 1.00 0.00 SEGA C +ATOM 1031 H5 DC A 33 76.790 69.360 105.100 1.00 0.00 SEGA H +ATOM 1032 C4 DC A 33 75.410 71.050 105.360 1.00 0.00 SEGA C +ATOM 1033 N4 DC A 33 74.330 70.330 105.450 1.00 0.00 SEGA N +ATOM 1034 H41 DC A 33 73.440 70.810 105.510 1.00 0.00 SEGA H +ATOM 1035 H42 DC A 33 74.370 69.350 105.280 1.00 0.00 SEGA H +ATOM 1036 N3 DC A 33 75.260 72.350 105.500 1.00 0.00 SEGA N +ATOM 1037 C2 DC A 33 76.340 73.150 105.310 1.00 0.00 SEGA C +ATOM 1038 O2 DC A 33 76.180 74.360 105.440 1.00 0.00 SEGA O +ATOM 1039 C3' DC A 33 80.980 73.980 104.400 1.00 0.00 SEGA C +ATOM 1040 H3' DC A 33 82.010 73.660 104.610 1.00 0.00 SEGA H +ATOM 1041 C2' DC A 33 79.990 73.410 105.410 1.00 0.00 SEGA C +ATOM 1042 H2'1 DC A 33 80.230 72.370 105.650 1.00 0.00 SEGA H +ATOM 1043 H2'2 DC A 33 79.960 74.000 106.320 1.00 0.00 SEGA H +ATOM 1044 O3' DC A 33 80.870 75.400 104.320 1.00 0.00 SEGA O +ATOM 1045 H3T DC A 33 81.430 75.770 105.050 1.00 0.00 SEGA H +ATOM 1046 H5T DG B 34 65.430 75.040 108.680 1.00 0.00 SEGB H +ATOM 1047 O5' DG B 34 66.070 75.470 108.080 1.00 0.00 SEGB O +ATOM 1048 C5' DG B 34 66.150 76.830 108.480 1.00 0.00 SEGB C +ATOM 1049 H5'1 DG B 34 66.470 76.860 109.530 1.00 0.00 SEGB H +ATOM 1050 H5'2 DG B 34 65.150 77.270 108.440 1.00 0.00 SEGB H +ATOM 1051 C4' DG B 34 67.100 77.730 107.660 1.00 0.00 SEGB C +ATOM 1052 H4' DG B 34 67.190 78.680 108.200 1.00 0.00 SEGB H +ATOM 1053 O4' DG B 34 68.400 77.140 107.530 1.00 0.00 SEGB O +ATOM 1054 C1' DG B 34 68.600 76.730 106.170 1.00 0.00 SEGB C +ATOM 1055 H1' DG B 34 69.350 77.370 105.700 1.00 0.00 SEGB H +ATOM 1056 N9 DG B 34 69.050 75.320 106.100 1.00 0.00 SEGB N +ATOM 1057 C8 DG B 34 68.310 74.170 106.180 1.00 0.00 SEGB C +ATOM 1058 H8 DG B 34 67.240 74.180 106.340 1.00 0.00 SEGB H +ATOM 1059 N7 DG B 34 69.000 73.060 106.070 1.00 0.00 SEGB N +ATOM 1060 C5 DG B 34 70.310 73.520 105.840 1.00 0.00 SEGB C +ATOM 1061 C6 DG B 34 71.550 72.820 105.610 1.00 0.00 SEGB C +ATOM 1062 O6 DG B 34 71.760 71.610 105.530 1.00 0.00 SEGB O +ATOM 1063 N1 DG B 34 72.640 73.660 105.490 1.00 0.00 SEGB N +ATOM 1064 H1 DG B 34 73.520 73.230 105.280 1.00 0.00 SEGB H +ATOM 1065 C2 DG B 34 72.570 75.010 105.590 1.00 0.00 SEGB C +ATOM 1066 N2 DG B 34 73.680 75.680 105.510 1.00 0.00 SEGB N +ATOM 1067 H21 DG B 34 74.560 75.200 105.340 1.00 0.00 SEGB H +ATOM 1068 H22 DG B 34 73.590 76.680 105.440 1.00 0.00 SEGB H +ATOM 1069 N3 DG B 34 71.450 75.700 105.830 1.00 0.00 SEGB N +ATOM 1070 C4 DG B 34 70.350 74.900 105.920 1.00 0.00 SEGB C +ATOM 1071 C3' DG B 34 66.610 78.050 106.240 1.00 0.00 SEGB C +ATOM 1072 H3' DG B 34 65.530 77.980 106.170 1.00 0.00 SEGB H +ATOM 1073 C2' DG B 34 67.270 76.940 105.450 1.00 0.00 SEGB C +ATOM 1074 H2'1 DG B 34 66.630 76.060 105.500 1.00 0.00 SEGB H +ATOM 1075 H2'2 DG B 34 67.430 77.190 104.400 1.00 0.00 SEGB H +ATOM 1076 O3' DG B 34 67.040 79.370 105.930 1.00 0.00 SEGB O +ATOM 1077 P DT B 35 67.070 79.970 104.440 1.00 0.00 SEGB P +ATOM 1078 O1P DT B 35 66.940 81.430 104.570 1.00 0.00 SEGB O +ATOM 1079 O2P DT B 35 66.100 79.230 103.610 1.00 0.00 SEGB O +ATOM 1080 O5' DT B 35 68.570 79.650 104.010 1.00 0.00 SEGB O +ATOM 1081 C5' DT B 35 69.640 80.270 104.730 1.00 0.00 SEGB C +ATOM 1082 H5'1 DT B 35 69.750 79.790 105.700 1.00 0.00 SEGB H +ATOM 1083 H5'2 DT B 35 69.380 81.310 104.900 1.00 0.00 SEGB H +ATOM 1084 C4' DT B 35 70.990 80.290 104.020 1.00 0.00 SEGB C +ATOM 1085 H4' DT B 35 71.660 80.910 104.610 1.00 0.00 SEGB H +ATOM 1086 O4' DT B 35 71.520 78.980 103.930 1.00 0.00 SEGB O +ATOM 1087 C1' DT B 35 71.620 78.610 102.570 1.00 0.00 SEGB C +ATOM 1088 H1' DT B 35 72.670 78.700 102.260 1.00 0.00 SEGB H +ATOM 1089 N1 DT B 35 71.180 77.190 102.440 1.00 0.00 SEGB N +ATOM 1090 C6 DT B 35 69.840 76.850 102.460 1.00 0.00 SEGB C +ATOM 1091 H6 DT B 35 69.080 77.620 102.530 1.00 0.00 SEGB H +ATOM 1092 C5 DT B 35 69.450 75.550 102.410 1.00 0.00 SEGB C +ATOM 1093 C7 DT B 35 67.970 75.210 102.390 1.00 0.00 SEGB C +ATOM 1094 H71 DT B 35 67.350 76.100 102.340 1.00 0.00 SEGB H +ATOM 1095 H72 DT B 35 67.770 74.590 101.510 1.00 0.00 SEGB H +ATOM 1096 H73 DT B 35 67.720 74.620 103.270 1.00 0.00 SEGB H +ATOM 1097 C4 DT B 35 70.440 74.480 102.380 1.00 0.00 SEGB C +ATOM 1098 O4 DT B 35 70.210 73.280 102.430 1.00 0.00 SEGB O +ATOM 1099 N3 DT B 35 71.750 74.910 102.340 1.00 0.00 SEGB N +ATOM 1100 H3 DT B 35 72.460 74.200 102.240 1.00 0.00 SEGB H +ATOM 1101 C2 DT B 35 72.180 76.210 102.400 1.00 0.00 SEGB C +ATOM 1102 O2 DT B 35 73.390 76.450 102.450 1.00 0.00 SEGB O +ATOM 1103 C3' DT B 35 70.920 80.880 102.600 1.00 0.00 SEGB C +ATOM 1104 H3' DT B 35 70.030 81.500 102.470 1.00 0.00 SEGB H +ATOM 1105 C2' DT B 35 70.810 79.620 101.760 1.00 0.00 SEGB C +ATOM 1106 H2'1 DT B 35 69.760 79.350 101.670 1.00 0.00 SEGB H +ATOM 1107 H2'2 DT B 35 71.210 79.740 100.750 1.00 0.00 SEGB H +ATOM 1108 O3' DT B 35 72.080 81.670 102.420 1.00 0.00 SEGB O +ATOM 1109 P DC B 36 72.580 82.180 100.990 1.00 0.00 SEGB P +ATOM 1110 O1P DC B 36 73.400 83.390 101.180 1.00 0.00 SEGB O +ATOM 1111 O2P DC B 36 71.450 82.200 100.040 1.00 0.00 SEGB O +ATOM 1112 O5' DC B 36 73.560 80.980 100.620 1.00 0.00 SEGB O +ATOM 1113 C5' DC B 36 74.680 80.720 101.440 1.00 0.00 SEGB C +ATOM 1114 H5'1 DC B 36 74.380 80.130 102.310 1.00 0.00 SEGB H +ATOM 1115 H5'2 DC B 36 75.090 81.660 101.810 1.00 0.00 SEGB H +ATOM 1116 C4' DC B 36 75.830 80.010 100.720 1.00 0.00 SEGB C +ATOM 1117 H4' DC B 36 76.720 80.170 101.330 1.00 0.00 SEGB H +ATOM 1118 O4' DC B 36 75.600 78.610 100.610 1.00 0.00 SEGB O +ATOM 1119 C1' DC B 36 75.370 78.260 99.250 1.00 0.00 SEGB C +ATOM 1120 H1' DC B 36 76.240 77.700 98.870 1.00 0.00 SEGB H +ATOM 1121 N1 DC B 36 74.160 77.380 99.170 1.00 0.00 SEGB N +ATOM 1122 C6 DC B 36 72.890 77.890 99.130 1.00 0.00 SEGB C +ATOM 1123 H6 DC B 36 72.720 78.960 99.190 1.00 0.00 SEGB H +ATOM 1124 C5 DC B 36 71.830 77.050 99.040 1.00 0.00 SEGB C +ATOM 1125 H5 DC B 36 70.820 77.440 99.000 1.00 0.00 SEGB H +ATOM 1126 C4 DC B 36 72.090 75.660 99.040 1.00 0.00 SEGB C +ATOM 1127 N4 DC B 36 71.100 74.820 99.010 1.00 0.00 SEGB N +ATOM 1128 H41 DC B 36 71.300 73.830 98.990 1.00 0.00 SEGB H +ATOM 1129 H42 DC B 36 70.210 75.160 98.670 1.00 0.00 SEGB H +ATOM 1130 N3 DC B 36 73.300 75.150 99.150 1.00 0.00 SEGB N +ATOM 1131 C2 DC B 36 74.360 75.990 99.220 1.00 0.00 SEGB C +ATOM 1132 O2 DC B 36 75.480 75.500 99.340 1.00 0.00 SEGB O +ATOM 1133 C3' DC B 36 76.110 80.540 99.320 1.00 0.00 SEGB C +ATOM 1134 H3' DC B 36 75.740 81.560 99.200 1.00 0.00 SEGB H +ATOM 1135 C2' DC B 36 75.300 79.570 98.460 1.00 0.00 SEGB C +ATOM 1136 H2'1 DC B 36 74.290 79.960 98.360 1.00 0.00 SEGB H +ATOM 1137 H2'2 DC B 36 75.710 79.450 97.460 1.00 0.00 SEGB H +ATOM 1138 O3' DC B 36 77.520 80.510 99.130 1.00 0.00 SEGB O +ATOM 1139 P DC B 37 78.190 80.760 97.700 1.00 0.00 SEGB P +ATOM 1140 O1P DC B 37 79.560 81.260 97.920 1.00 0.00 SEGB O +ATOM 1141 O2P DC B 37 77.270 81.490 96.810 1.00 0.00 SEGB O +ATOM 1142 O5' DC B 37 78.290 79.240 97.230 1.00 0.00 SEGB O +ATOM 1143 C5' DC B 37 79.030 78.310 98.010 1.00 0.00 SEGB C +ATOM 1144 H5'1 DC B 37 78.450 78.050 98.900 1.00 0.00 SEGB H +ATOM 1145 H5'2 DC B 37 79.960 78.780 98.320 1.00 0.00 SEGB H +ATOM 1146 C4' DC B 37 79.380 77.030 97.270 1.00 0.00 SEGB C +ATOM 1147 H4' DC B 37 80.140 76.530 97.860 1.00 0.00 SEGB H +ATOM 1148 O4' DC B 37 78.270 76.150 97.170 1.00 0.00 SEGB O +ATOM 1149 C1' DC B 37 77.990 75.910 95.790 1.00 0.00 SEGB C +ATOM 1150 H1' DC B 37 78.390 74.940 95.490 1.00 0.00 SEGB H +ATOM 1151 N1 DC B 37 76.500 75.930 95.620 1.00 0.00 SEGB N +ATOM 1152 C6 DC B 37 75.790 77.100 95.580 1.00 0.00 SEGB C +ATOM 1153 H6 DC B 37 76.300 78.060 95.630 1.00 0.00 SEGB H +ATOM 1154 C5 DC B 37 74.440 77.070 95.450 1.00 0.00 SEGB C +ATOM 1155 H5 DC B 37 73.880 77.990 95.370 1.00 0.00 SEGB H +ATOM 1156 C4 DC B 37 73.820 75.800 95.400 1.00 0.00 SEGB C +ATOM 1157 N4 DC B 37 72.530 75.720 95.270 1.00 0.00 SEGB N +ATOM 1158 H41 DC B 37 72.120 74.790 95.260 1.00 0.00 SEGB H +ATOM 1159 H42 DC B 37 72.030 76.510 94.900 1.00 0.00 SEGB H +ATOM 1160 N3 DC B 37 74.470 74.660 95.530 1.00 0.00 SEGB N +ATOM 1161 C2 DC B 37 75.820 74.700 95.610 1.00 0.00 SEGB C +ATOM 1162 O2 DC B 37 76.410 73.620 95.700 1.00 0.00 SEGB O +ATOM 1163 C3' DC B 37 79.950 77.300 95.880 1.00 0.00 SEGB C +ATOM 1164 H3' DC B 37 80.250 78.350 95.760 1.00 0.00 SEGB H +ATOM 1165 C2' DC B 37 78.750 76.980 95.000 1.00 0.00 SEGB C +ATOM 1166 H2'1 DC B 37 78.190 77.890 94.860 1.00 0.00 SEGB H +ATOM 1167 H2'2 DC B 37 79.060 76.610 94.020 1.00 0.00 SEGB H +ATOM 1168 O3' DC B 37 81.080 76.470 95.790 1.00 0.00 SEGB O +ATOM 1169 P DA B 38 81.850 76.150 94.440 1.00 0.00 SEGB P +ATOM 1170 O1P DA B 38 83.230 75.840 94.870 1.00 0.00 SEGB O +ATOM 1171 O2P DA B 38 81.620 77.220 93.440 1.00 0.00 SEGB O +ATOM 1172 O5' DA B 38 81.100 74.830 93.990 1.00 0.00 SEGB O +ATOM 1173 C5' DA B 38 81.090 73.690 94.830 1.00 0.00 SEGB C +ATOM 1174 H5'1 DA B 38 80.500 73.900 95.730 1.00 0.00 SEGB H +ATOM 1175 H5'2 DA B 38 82.100 73.460 95.140 1.00 0.00 SEGB H +ATOM 1176 C4' DA B 38 80.510 72.470 94.140 1.00 0.00 SEGB C +ATOM 1177 H4' DA B 38 80.740 71.600 94.750 1.00 0.00 SEGB H +ATOM 1178 O4' DA B 38 79.100 72.560 94.000 1.00 0.00 SEGB O +ATOM 1179 C1' DA B 38 78.730 72.350 92.650 1.00 0.00 SEGB C +ATOM 1180 H1' DA B 38 78.450 71.310 92.490 1.00 0.00 SEGB H +ATOM 1181 N9 DA B 38 77.590 73.260 92.380 1.00 0.00 SEGB N +ATOM 1182 C8 DA B 38 77.590 74.630 92.350 1.00 0.00 SEGB C +ATOM 1183 H8 DA B 38 78.500 75.210 92.440 1.00 0.00 SEGB H +ATOM 1184 N7 DA B 38 76.400 75.170 92.240 1.00 0.00 SEGB N +ATOM 1185 C5 DA B 38 75.560 74.050 92.170 1.00 0.00 SEGB C +ATOM 1186 C6 DA B 38 74.160 73.860 92.050 1.00 0.00 SEGB C +ATOM 1187 N6 DA B 38 73.280 74.840 91.970 1.00 0.00 SEGB N +ATOM 1188 H61 DA B 38 72.300 74.590 91.850 1.00 0.00 SEGB H +ATOM 1189 H62 DA B 38 73.600 75.790 91.940 1.00 0.00 SEGB H +ATOM 1190 N1 DA B 38 73.630 72.640 92.020 1.00 0.00 SEGB N +ATOM 1191 C2 DA B 38 74.450 71.600 92.070 1.00 0.00 SEGB C +ATOM 1192 H2 DA B 38 73.980 70.630 92.030 1.00 0.00 SEGB H +ATOM 1193 N3 DA B 38 75.780 71.620 92.190 1.00 0.00 SEGB N +ATOM 1194 C4 DA B 38 76.270 72.890 92.230 1.00 0.00 SEGB C +ATOM 1195 C3' DA B 38 81.130 72.260 92.750 1.00 0.00 SEGB C +ATOM 1196 H3' DA B 38 81.990 72.920 92.600 1.00 0.00 SEGB H +ATOM 1197 C2' DA B 38 79.980 72.680 91.830 1.00 0.00 SEGB C +ATOM 1198 H2'1 DA B 38 80.060 73.750 91.650 1.00 0.00 SEGB H +ATOM 1199 H2'2 DA B 38 79.990 72.150 90.880 1.00 0.00 SEGB H +ATOM 1200 O3' DA B 38 81.540 70.910 92.690 1.00 0.00 SEGB O +ATOM 1201 P DA B 39 82.180 70.260 91.380 1.00 0.00 SEGB P +ATOM 1202 O1P DA B 39 82.990 69.120 91.870 1.00 0.00 SEGB O +ATOM 1203 O2P DA B 39 82.830 71.340 90.610 1.00 0.00 SEGB O +ATOM 1204 O5' DA B 39 80.850 69.710 90.690 1.00 0.00 SEGB O +ATOM 1205 C5' DA B 39 80.070 68.750 91.390 1.00 0.00 SEGB C +ATOM 1206 H5'1 DA B 39 79.690 69.180 92.320 1.00 0.00 SEGB H +ATOM 1207 H5'2 DA B 39 80.720 67.910 91.660 1.00 0.00 SEGB H +ATOM 1208 C4' DA B 39 78.890 68.170 90.620 1.00 0.00 SEGB C +ATOM 1209 H4' DA B 39 78.520 67.310 91.180 1.00 0.00 SEGB H +ATOM 1210 O4' DA B 39 77.830 69.110 90.510 1.00 0.00 SEGB O +ATOM 1211 C1' DA B 39 77.390 69.180 89.170 1.00 0.00 SEGB C +ATOM 1212 H1' DA B 39 76.570 68.480 88.990 1.00 0.00 SEGB H +ATOM 1213 N9 DA B 39 76.950 70.570 88.910 1.00 0.00 SEGB N +ATOM 1214 C8 DA B 39 77.720 71.710 88.820 1.00 0.00 SEGB C +ATOM 1215 H8 DA B 39 78.800 71.690 88.860 1.00 0.00 SEGB H +ATOM 1216 N7 DA B 39 77.040 72.820 88.690 1.00 0.00 SEGB N +ATOM 1217 C5 DA B 39 75.710 72.360 88.690 1.00 0.00 SEGB C +ATOM 1218 C6 DA B 39 74.440 72.980 88.610 1.00 0.00 SEGB C +ATOM 1219 N6 DA B 39 74.240 74.280 88.470 1.00 0.00 SEGB N +ATOM 1220 H61 DA B 39 73.290 74.620 88.460 1.00 0.00 SEGB H +ATOM 1221 H62 DA B 39 75.030 74.880 88.300 1.00 0.00 SEGB H +ATOM 1222 N1 DA B 39 73.310 72.260 88.660 1.00 0.00 SEGB N +ATOM 1223 C2 DA B 39 73.410 70.950 88.790 1.00 0.00 SEGB C +ATOM 1224 H2 DA B 39 72.480 70.410 88.840 1.00 0.00 SEGB H +ATOM 1225 N3 DA B 39 74.520 70.220 88.880 1.00 0.00 SEGB N +ATOM 1226 C4 DA B 39 75.650 71.000 88.830 1.00 0.00 SEGB C +ATOM 1227 C3' DA B 39 79.280 67.690 89.220 1.00 0.00 SEGB C +ATOM 1228 H3' DA B 39 80.360 67.720 89.070 1.00 0.00 SEGB H +ATOM 1229 C2' DA B 39 78.620 68.760 88.350 1.00 0.00 SEGB C +ATOM 1230 H2'1 DA B 39 79.310 69.600 88.250 1.00 0.00 SEGB H +ATOM 1231 H2'2 DA B 39 78.340 68.390 87.370 1.00 0.00 SEGB H +ATOM 1232 O3' DA B 39 78.800 66.360 89.070 1.00 0.00 SEGB O +ATOM 1233 P DG B 40 78.880 65.570 87.690 1.00 0.00 SEGB P +ATOM 1234 O1P DG B 40 79.010 64.130 88.030 1.00 0.00 SEGB O +ATOM 1235 O2P DG B 40 79.900 66.180 86.820 1.00 0.00 SEGB O +ATOM 1236 O5' DG B 40 77.420 65.860 87.130 1.00 0.00 SEGB O +ATOM 1237 C5' DG B 40 76.280 65.450 87.890 1.00 0.00 SEGB C +ATOM 1238 H5'1 DG B 40 76.200 66.070 88.780 1.00 0.00 SEGB H +ATOM 1239 H5'2 DG B 40 76.420 64.420 88.190 1.00 0.00 SEGB H +ATOM 1240 C4' DG B 40 74.970 65.520 87.120 1.00 0.00 SEGB C +ATOM 1241 H4' DG B 40 74.230 64.920 87.660 1.00 0.00 SEGB H +ATOM 1242 O4' DG B 40 74.500 66.860 87.070 1.00 0.00 SEGB O +ATOM 1243 C1' DG B 40 74.310 67.230 85.720 1.00 0.00 SEGB C +ATOM 1244 H1' DG B 40 73.250 67.140 85.440 1.00 0.00 SEGB H +ATOM 1245 N9 DG B 40 74.740 68.640 85.580 1.00 0.00 SEGB N +ATOM 1246 C8 DG B 40 76.020 69.130 85.600 1.00 0.00 SEGB C +ATOM 1247 H8 DG B 40 76.880 68.490 85.710 1.00 0.00 SEGB H +ATOM 1248 N7 DG B 40 76.110 70.430 85.480 1.00 0.00 SEGB N +ATOM 1249 C5 DG B 40 74.760 70.820 85.390 1.00 0.00 SEGB C +ATOM 1250 C6 DG B 40 74.160 72.120 85.280 1.00 0.00 SEGB C +ATOM 1251 O6 DG B 40 74.700 73.220 85.210 1.00 0.00 SEGB O +ATOM 1252 N1 DG B 40 72.770 72.090 85.260 1.00 0.00 SEGB N +ATOM 1253 H1 DG B 40 72.280 72.970 85.210 1.00 0.00 SEGB H +ATOM 1254 C2 DG B 40 72.040 70.950 85.350 1.00 0.00 SEGB C +ATOM 1255 N2 DG B 40 70.750 71.080 85.310 1.00 0.00 SEGB N +ATOM 1256 H21 DG B 40 70.310 71.990 85.210 1.00 0.00 SEGB H +ATOM 1257 H22 DG B 40 70.200 70.240 85.310 1.00 0.00 SEGB H +ATOM 1258 N3 DG B 40 72.550 69.730 85.440 1.00 0.00 SEGB N +ATOM 1259 C4 DG B 40 73.920 69.730 85.460 1.00 0.00 SEGB C +ATOM 1260 C3' DG B 40 75.100 64.970 85.700 1.00 0.00 SEGB C +ATOM 1261 H3' DG B 40 76.030 64.410 85.570 1.00 0.00 SEGB H +ATOM 1262 C2' DG B 40 75.160 66.270 84.900 1.00 0.00 SEGB C +ATOM 1263 H2'1 DG B 40 76.190 66.600 84.850 1.00 0.00 SEGB H +ATOM 1264 H2'2 DG B 40 74.770 66.180 83.890 1.00 0.00 SEGB H +ATOM 1265 O3' DG B 40 74.000 64.110 85.450 1.00 0.00 SEGB O +ATOM 1266 P DG B 41 73.630 63.620 83.980 1.00 0.00 SEGB P +ATOM 1267 O1P DG B 41 72.970 62.300 84.120 1.00 0.00 SEGB O +ATOM 1268 O2P DG B 41 74.830 63.710 83.140 1.00 0.00 SEGB O +ATOM 1269 O5' DG B 41 72.550 64.710 83.580 1.00 0.00 SEGB O +ATOM 1270 C5' DG B 41 71.370 64.840 84.350 1.00 0.00 SEGB C +ATOM 1271 H5'1 DG B 41 71.590 65.320 85.310 1.00 0.00 SEGB H +ATOM 1272 H5'2 DG B 41 70.960 63.850 84.560 1.00 0.00 SEGB H +ATOM 1273 C4' DG B 41 70.280 65.640 83.630 1.00 0.00 SEGB C +ATOM 1274 H4' DG B 41 69.350 65.490 84.170 1.00 0.00 SEGB H +ATOM 1275 O4' DG B 41 70.590 67.030 83.620 1.00 0.00 SEGB O +ATOM 1276 C1' DG B 41 70.740 67.470 82.280 1.00 0.00 SEGB C +ATOM 1277 H1' DG B 41 69.850 68.030 81.980 1.00 0.00 SEGB H +ATOM 1278 N9 DG B 41 71.930 68.350 82.170 1.00 0.00 SEGB N +ATOM 1279 C8 DG B 41 73.260 67.990 82.130 1.00 0.00 SEGB C +ATOM 1280 H8 DG B 41 73.590 66.960 82.190 1.00 0.00 SEGB H +ATOM 1281 N7 DG B 41 74.090 69.000 82.020 1.00 0.00 SEGB N +ATOM 1282 C5 DG B 41 73.230 70.110 81.980 1.00 0.00 SEGB C +ATOM 1283 C6 DG B 41 73.510 71.520 81.890 1.00 0.00 SEGB C +ATOM 1284 O6 DG B 41 74.590 72.090 81.820 1.00 0.00 SEGB O +ATOM 1285 N1 DG B 41 72.380 72.300 81.880 1.00 0.00 SEGB N +ATOM 1286 H1 DG B 41 72.500 73.300 81.780 1.00 0.00 SEGB H +ATOM 1287 C2 DG B 41 71.120 71.810 81.970 1.00 0.00 SEGB C +ATOM 1288 N2 DG B 41 70.140 72.680 81.980 1.00 0.00 SEGB N +ATOM 1289 H21 DG B 41 70.330 73.670 81.900 1.00 0.00 SEGB H +ATOM 1290 H22 DG B 41 69.220 72.300 82.060 1.00 0.00 SEGB H +ATOM 1291 N3 DG B 41 70.810 70.520 82.050 1.00 0.00 SEGB N +ATOM 1292 C4 DG B 41 71.910 69.720 82.060 1.00 0.00 SEGB C +ATOM 1293 C3' DG B 41 70.090 65.150 82.200 1.00 0.00 SEGB C +ATOM 1294 H3' DG B 41 70.570 64.170 82.060 1.00 0.00 SEGB H +ATOM 1295 C2' DG B 41 70.870 66.210 81.420 1.00 0.00 SEGB C +ATOM 1296 H2'1 DG B 41 71.900 65.880 81.350 1.00 0.00 SEGB H +ATOM 1297 H2'2 DG B 41 70.490 66.370 80.420 1.00 0.00 SEGB H +ATOM 1298 O3' DG B 41 68.700 65.020 81.930 1.00 0.00 SEGB O +ATOM 1299 P DA B 42 68.110 64.900 80.460 1.00 0.00 SEGB P +ATOM 1300 O1P DA B 42 66.800 64.250 80.540 1.00 0.00 SEGB O +ATOM 1301 O2P DA B 42 69.140 64.320 79.570 1.00 0.00 SEGB O +ATOM 1302 O5' DA B 42 67.890 66.440 80.120 1.00 0.00 SEGB O +ATOM 1303 C5' DA B 42 67.050 67.230 80.970 1.00 0.00 SEGB C +ATOM 1304 H5'1 DA B 42 67.560 67.420 81.920 1.00 0.00 SEGB H +ATOM 1305 H5'2 DA B 42 66.150 66.660 81.180 1.00 0.00 SEGB H +ATOM 1306 C4' DA B 42 66.610 68.560 80.370 1.00 0.00 SEGB C +ATOM 1307 H4' DA B 42 65.820 68.970 81.000 1.00 0.00 SEGB H +ATOM 1308 O4' DA B 42 67.680 69.500 80.340 1.00 0.00 SEGB O +ATOM 1309 C1' DA B 42 67.950 69.880 79.000 1.00 0.00 SEGB C +ATOM 1310 H1' DA B 42 67.520 70.860 78.800 1.00 0.00 SEGB H +ATOM 1311 N9 DA B 42 69.420 69.910 78.820 1.00 0.00 SEGB N +ATOM 1312 C8 DA B 42 70.280 68.840 78.790 1.00 0.00 SEGB C +ATOM 1313 H8 DA B 42 69.920 67.820 78.880 1.00 0.00 SEGB H +ATOM 1314 N7 DA B 42 71.540 69.150 78.650 1.00 0.00 SEGB N +ATOM 1315 C5 DA B 42 71.490 70.550 78.590 1.00 0.00 SEGB C +ATOM 1316 C6 DA B 42 72.460 71.560 78.480 1.00 0.00 SEGB C +ATOM 1317 N6 DA B 42 73.750 71.330 78.350 1.00 0.00 SEGB N +ATOM 1318 H61 DA B 42 74.370 72.130 78.300 1.00 0.00 SEGB H +ATOM 1319 H62 DA B 42 74.090 70.390 78.220 1.00 0.00 SEGB H +ATOM 1320 N1 DA B 42 72.140 72.850 78.470 1.00 0.00 SEGB N +ATOM 1321 C2 DA B 42 70.850 73.160 78.570 1.00 0.00 SEGB C +ATOM 1322 H2 DA B 42 70.620 74.220 78.550 1.00 0.00 SEGB H +ATOM 1323 N3 DA B 42 69.820 72.330 78.680 1.00 0.00 SEGB N +ATOM 1324 C4 DA B 42 70.210 71.020 78.700 1.00 0.00 SEGB C +ATOM 1325 C3' DA B 42 66.070 68.390 78.950 1.00 0.00 SEGB C +ATOM 1326 H3' DA B 42 65.820 67.350 78.750 1.00 0.00 SEGB H +ATOM 1327 C2' DA B 42 67.280 68.820 78.120 1.00 0.00 SEGB C +ATOM 1328 H2'1 DA B 42 67.920 67.950 77.980 1.00 0.00 SEGB H +ATOM 1329 H2'2 DA B 42 67.010 69.210 77.150 1.00 0.00 SEGB H +ATOM 1330 O3' DA B 42 64.900 69.190 78.810 1.00 0.00 SEGB O +ATOM 1331 P DA B 43 64.210 69.460 77.410 1.00 0.00 SEGB P +ATOM 1332 O1P DA B 43 62.800 69.810 77.660 1.00 0.00 SEGB O +ATOM 1333 O2P DA B 43 64.510 68.330 76.510 1.00 0.00 SEGB O +ATOM 1334 O5' DA B 43 64.980 70.770 76.920 1.00 0.00 SEGB O +ATOM 1335 C5' DA B 43 64.910 71.950 77.720 1.00 0.00 SEGB C +ATOM 1336 H5'1 DA B 43 65.520 71.830 78.610 1.00 0.00 SEGB H +ATOM 1337 H5'2 DA B 43 63.880 72.100 78.040 1.00 0.00 SEGB H +ATOM 1338 C4' DA B 43 65.310 73.230 77.000 1.00 0.00 SEGB C +ATOM 1339 H4' DA B 43 64.930 74.070 77.590 1.00 0.00 SEGB H +ATOM 1340 O4' DA B 43 66.730 73.360 76.930 1.00 0.00 SEGB O +ATOM 1341 C1' DA B 43 67.140 73.410 75.580 1.00 0.00 SEGB C +ATOM 1342 H1' DA B 43 67.390 74.440 75.300 1.00 0.00 SEGB H +ATOM 1343 N9 DA B 43 68.320 72.530 75.430 1.00 0.00 SEGB N +ATOM 1344 C8 DA B 43 68.370 71.150 75.410 1.00 0.00 SEGB C +ATOM 1345 H8 DA B 43 67.480 70.540 75.510 1.00 0.00 SEGB H +ATOM 1346 N7 DA B 43 69.570 70.650 75.260 1.00 0.00 SEGB N +ATOM 1347 C5 DA B 43 70.370 71.800 75.200 1.00 0.00 SEGB C +ATOM 1348 C6 DA B 43 71.750 72.050 75.070 1.00 0.00 SEGB C +ATOM 1349 N6 DA B 43 72.660 71.110 74.940 1.00 0.00 SEGB N +ATOM 1350 H61 DA B 43 73.630 71.390 74.910 1.00 0.00 SEGB H +ATOM 1351 H62 DA B 43 72.380 70.140 74.900 1.00 0.00 SEGB H +ATOM 1352 N1 DA B 43 72.250 73.290 75.050 1.00 0.00 SEGB N +ATOM 1353 C2 DA B 43 71.390 74.300 75.150 1.00 0.00 SEGB C +ATOM 1354 H2 DA B 43 71.820 75.290 75.130 1.00 0.00 SEGB H +ATOM 1355 N3 DA B 43 70.070 74.230 75.270 1.00 0.00 SEGB N +ATOM 1356 C4 DA B 43 69.620 72.950 75.300 1.00 0.00 SEGB C +ATOM 1357 C3' DA B 43 64.720 73.300 75.600 1.00 0.00 SEGB C +ATOM 1358 H3' DA B 43 63.950 72.540 75.460 1.00 0.00 SEGB H +ATOM 1359 C2' DA B 43 65.940 72.920 74.760 1.00 0.00 SEGB C +ATOM 1360 H2'1 DA B 43 65.950 71.840 74.650 1.00 0.00 SEGB H +ATOM 1361 H2'2 DA B 43 65.940 73.370 73.780 1.00 0.00 SEGB H +ATOM 1362 O3' DA B 43 64.140 74.580 75.380 1.00 0.00 SEGB O +ATOM 1363 P DT B 44 63.780 75.130 73.920 1.00 0.00 SEGB P +ATOM 1364 O1P DT B 44 62.700 76.140 74.070 1.00 0.00 SEGB O +ATOM 1365 O2P DT B 44 63.590 73.980 73.010 1.00 0.00 SEGB O +ATOM 1366 O5' DT B 44 65.130 75.870 73.550 1.00 0.00 SEGB O +ATOM 1367 C5' DT B 44 65.650 76.890 74.400 1.00 0.00 SEGB C +ATOM 1368 H5'1 DT B 44 65.950 76.460 75.350 1.00 0.00 SEGB H +ATOM 1369 H5'2 DT B 44 64.880 77.630 74.580 1.00 0.00 SEGB H +ATOM 1370 C4' DT B 44 66.860 77.600 73.780 1.00 0.00 SEGB C +ATOM 1371 H4' DT B 44 67.130 78.450 74.410 1.00 0.00 SEGB H +ATOM 1372 O4' DT B 44 67.970 76.710 73.700 1.00 0.00 SEGB O +ATOM 1373 C1' DT B 44 68.430 76.640 72.370 1.00 0.00 SEGB C +ATOM 1374 H1' DT B 44 69.220 77.380 72.220 1.00 0.00 SEGB H +ATOM 1375 N1 DT B 44 68.940 75.260 72.110 1.00 0.00 SEGB N +ATOM 1376 C6 DT B 44 68.080 74.180 72.050 1.00 0.00 SEGB C +ATOM 1377 H6 DT B 44 67.020 74.350 72.180 1.00 0.00 SEGB H +ATOM 1378 C5 DT B 44 68.540 72.920 71.850 1.00 0.00 SEGB C +ATOM 1379 C7 DT B 44 67.550 71.770 71.770 1.00 0.00 SEGB C +ATOM 1380 H71 DT B 44 66.520 72.120 71.830 1.00 0.00 SEGB H +ATOM 1381 H72 DT B 44 67.690 71.250 70.820 1.00 0.00 SEGB H +ATOM 1382 H73 DT B 44 67.750 71.060 72.580 1.00 0.00 SEGB H +ATOM 1383 C4 DT B 44 69.970 72.660 71.700 1.00 0.00 SEGB C +ATOM 1384 O4 DT B 44 70.500 71.570 71.500 1.00 0.00 SEGB O +ATOM 1385 N3 DT B 44 70.760 73.790 71.780 1.00 0.00 SEGB N +ATOM 1386 H3 DT B 44 71.760 73.670 71.700 1.00 0.00 SEGB H +ATOM 1387 C2 DT B 44 70.330 75.080 71.970 1.00 0.00 SEGB C +ATOM 1388 O2 DT B 44 71.150 76.000 71.970 1.00 0.00 SEGB O +ATOM 1389 C3' DT B 44 66.540 78.100 72.370 1.00 0.00 SEGB C +ATOM 1390 H3' DT B 44 65.460 78.090 72.200 1.00 0.00 SEGB H +ATOM 1391 C2' DT B 44 67.220 77.030 71.520 1.00 0.00 SEGB C +ATOM 1392 H2'1 DT B 44 66.530 76.210 71.370 1.00 0.00 SEGB H +ATOM 1393 H2'2 DT B 44 67.510 77.410 70.540 1.00 0.00 SEGB H +ATOM 1394 O3' DT B 44 67.010 79.420 72.180 1.00 0.00 SEGB O +ATOM 1395 P DC B 45 66.950 80.160 70.760 1.00 0.00 SEGB P +ATOM 1396 O1P DC B 45 66.770 81.600 71.010 1.00 0.00 SEGB O +ATOM 1397 O2P DC B 45 65.960 79.460 69.900 1.00 0.00 SEGB O +ATOM 1398 O5' DC B 45 68.430 79.900 70.210 1.00 0.00 SEGB O +ATOM 1399 C5' DC B 45 69.540 80.490 70.880 1.00 0.00 SEGB C +ATOM 1400 H5'1 DC B 45 69.670 80.020 71.860 1.00 0.00 SEGB H +ATOM 1401 H5'2 DC B 45 69.340 81.550 71.040 1.00 0.00 SEGB H +ATOM 1402 C4' DC B 45 70.850 80.380 70.100 1.00 0.00 SEGB C +ATOM 1403 H4' DC B 45 71.570 81.060 70.560 1.00 0.00 SEGB H +ATOM 1404 O4' DC B 45 71.370 79.050 70.190 1.00 0.00 SEGB O +ATOM 1405 C1' DC B 45 71.570 78.520 68.890 1.00 0.00 SEGB C +ATOM 1406 H1' DC B 45 72.630 78.610 68.620 1.00 0.00 SEGB H +ATOM 1407 N1 DC B 45 71.140 77.100 68.840 1.00 0.00 SEGB N +ATOM 1408 C6 DC B 45 69.810 76.780 68.970 1.00 0.00 SEGB C +ATOM 1409 H6 DC B 45 69.110 77.560 69.220 1.00 0.00 SEGB H +ATOM 1410 C5 DC B 45 69.400 75.500 68.800 1.00 0.00 SEGB C +ATOM 1411 H5 DC B 45 68.350 75.250 68.890 1.00 0.00 SEGB H +ATOM 1412 C4 DC B 45 70.390 74.540 68.500 1.00 0.00 SEGB C +ATOM 1413 N4 DC B 45 70.060 73.290 68.360 1.00 0.00 SEGB N +ATOM 1414 H41 DC B 45 70.820 72.650 68.200 1.00 0.00 SEGB H +ATOM 1415 H42 DC B 45 69.100 73.030 68.400 1.00 0.00 SEGB H +ATOM 1416 N3 DC B 45 71.680 74.810 68.410 1.00 0.00 SEGB N +ATOM 1417 C2 DC B 45 72.080 76.090 68.580 1.00 0.00 SEGB C +ATOM 1418 O2 DC B 45 73.280 76.330 68.470 1.00 0.00 SEGB O +ATOM 1419 C3' DC B 45 70.670 80.760 68.620 1.00 0.00 SEGB C +ATOM 1420 H3' DC B 45 69.680 81.190 68.460 1.00 0.00 SEGB H +ATOM 1421 C2' DC B 45 70.740 79.390 67.960 1.00 0.00 SEGB C +ATOM 1422 H2'1 DC B 45 69.720 79.030 67.840 1.00 0.00 SEGB H +ATOM 1423 H2'2 DC B 45 71.200 79.400 66.980 1.00 0.00 SEGB H +ATOM 1424 O3' DC B 45 71.630 81.720 68.190 1.00 0.00 SEGB O +ATOM 1425 P DA B 46 71.940 82.000 66.640 1.00 0.00 SEGB P +ATOM 1426 O1P DA B 46 72.410 83.390 66.500 1.00 0.00 SEGB O +ATOM 1427 O2P DA B 46 70.790 81.560 65.810 1.00 0.00 SEGB O +ATOM 1428 O5' DA B 46 73.150 81.010 66.390 1.00 0.00 SEGB O +ATOM 1429 C5' DA B 46 74.280 81.030 67.250 1.00 0.00 SEGB C +ATOM 1430 H5'1 DA B 46 74.020 80.610 68.220 1.00 0.00 SEGB H +ATOM 1431 H5'2 DA B 46 74.580 82.070 67.410 1.00 0.00 SEGB H +ATOM 1432 C4' DA B 46 75.490 80.280 66.700 1.00 0.00 SEGB C +ATOM 1433 H4' DA B 46 76.330 80.520 67.340 1.00 0.00 SEGB H +ATOM 1434 O4' DA B 46 75.310 78.870 66.700 1.00 0.00 SEGB O +ATOM 1435 C1' DA B 46 75.230 78.380 65.370 1.00 0.00 SEGB C +ATOM 1436 H1' DA B 46 76.120 77.800 65.130 1.00 0.00 SEGB H +ATOM 1437 N9 DA B 46 74.030 77.530 65.250 1.00 0.00 SEGB N +ATOM 1438 C8 DA B 46 72.710 77.920 65.210 1.00 0.00 SEGB C +ATOM 1439 H8 DA B 46 72.430 78.960 65.270 1.00 0.00 SEGB H +ATOM 1440 N7 DA B 46 71.850 76.940 65.100 1.00 0.00 SEGB N +ATOM 1441 C5 DA B 46 72.690 75.810 65.060 1.00 0.00 SEGB C +ATOM 1442 C6 DA B 46 72.480 74.420 64.950 1.00 0.00 SEGB C +ATOM 1443 N6 DA B 46 71.310 73.840 64.810 1.00 0.00 SEGB N +ATOM 1444 H61 DA B 46 71.280 72.840 64.740 1.00 0.00 SEGB H +ATOM 1445 H62 DA B 46 70.500 74.420 64.610 1.00 0.00 SEGB H +ATOM 1446 N1 DA B 46 73.500 73.550 64.940 1.00 0.00 SEGB N +ATOM 1447 C2 DA B 46 74.730 74.050 65.010 1.00 0.00 SEGB C +ATOM 1448 H2 DA B 46 75.530 73.330 64.990 1.00 0.00 SEGB H +ATOM 1449 N3 DA B 46 75.090 75.320 65.120 1.00 0.00 SEGB N +ATOM 1450 C4 DA B 46 74.010 76.160 65.150 1.00 0.00 SEGB C +ATOM 1451 C3' DA B 46 75.860 80.700 65.270 1.00 0.00 SEGB C +ATOM 1452 H3' DA B 46 75.440 81.680 65.030 1.00 0.00 SEGB H +ATOM 1453 C2' DA B 46 75.160 79.610 64.460 1.00 0.00 SEGB C +ATOM 1454 H2'1 DA B 46 74.130 79.920 64.270 1.00 0.00 SEGB H +ATOM 1455 H2'2 DA B 46 75.630 79.430 63.500 1.00 0.00 SEGB H +ATOM 1456 O3' DA B 46 77.270 80.730 65.160 1.00 0.00 SEGB O +ATOM 1457 P DG B 47 78.030 80.860 63.760 1.00 0.00 SEGB P +ATOM 1458 O1P DG B 47 79.350 81.440 64.080 1.00 0.00 SEGB O +ATOM 1459 O2P DG B 47 77.160 81.560 62.790 1.00 0.00 SEGB O +ATOM 1460 O5' DG B 47 78.210 79.320 63.370 1.00 0.00 SEGB O +ATOM 1461 C5' DG B 47 78.960 78.460 64.210 1.00 0.00 SEGB C +ATOM 1462 H5'1 DG B 47 78.400 78.250 65.120 1.00 0.00 SEGB H +ATOM 1463 H5'2 DG B 47 79.890 78.960 64.490 1.00 0.00 SEGB H +ATOM 1464 C4' DG B 47 79.350 77.130 63.540 1.00 0.00 SEGB C +ATOM 1465 H4' DG B 47 80.130 76.670 64.150 1.00 0.00 SEGB H +ATOM 1466 O4' DG B 47 78.250 76.240 63.480 1.00 0.00 SEGB O +ATOM 1467 C1' DG B 47 77.960 75.920 62.130 1.00 0.00 SEGB C +ATOM 1468 H1' DG B 47 78.370 74.930 61.880 1.00 0.00 SEGB H +ATOM 1469 N9 DG B 47 76.500 75.920 61.930 1.00 0.00 SEGB N +ATOM 1470 C8 DG B 47 75.640 76.990 61.870 1.00 0.00 SEGB C +ATOM 1471 H8 DG B 47 76.000 78.010 61.950 1.00 0.00 SEGB H +ATOM 1472 N7 DG B 47 74.380 76.680 61.730 1.00 0.00 SEGB N +ATOM 1473 C5 DG B 47 74.400 75.280 61.680 1.00 0.00 SEGB C +ATOM 1474 C6 DG B 47 73.340 74.310 61.550 1.00 0.00 SEGB C +ATOM 1475 O6 DG B 47 72.130 74.500 61.480 1.00 0.00 SEGB O +ATOM 1476 N1 DG B 47 73.780 73.010 61.520 1.00 0.00 SEGB N +ATOM 1477 H1 DG B 47 73.090 72.280 61.430 1.00 0.00 SEGB H +ATOM 1478 C2 DG B 47 75.090 72.650 61.610 1.00 0.00 SEGB C +ATOM 1479 N2 DG B 47 75.360 71.380 61.520 1.00 0.00 SEGB N +ATOM 1480 H21 DG B 47 74.620 70.700 61.380 1.00 0.00 SEGB H +ATOM 1481 H22 DG B 47 76.330 71.130 61.490 1.00 0.00 SEGB H +ATOM 1482 N3 DG B 47 76.100 73.500 61.750 1.00 0.00 SEGB N +ATOM 1483 C4 DG B 47 75.690 74.810 61.780 1.00 0.00 SEGB C +ATOM 1484 C3' DG B 47 79.910 77.310 62.130 1.00 0.00 SEGB C +ATOM 1485 H3' DG B 47 80.230 78.340 61.950 1.00 0.00 SEGB H +ATOM 1486 C2' DG B 47 78.680 76.990 61.300 1.00 0.00 SEGB C +ATOM 1487 H2'1 DG B 47 78.070 77.890 61.200 1.00 0.00 SEGB H +ATOM 1488 H2'2 DG B 47 78.920 76.630 60.300 1.00 0.00 SEGB H +ATOM 1489 O3' DG B 47 81.020 76.430 61.980 1.00 0.00 SEGB O +ATOM 1490 P DC B 48 81.700 76.150 60.570 1.00 0.00 SEGB P +ATOM 1491 O1P DC B 48 83.120 75.790 60.790 1.00 0.00 SEGB O +ATOM 1492 O2P DC B 48 81.400 77.260 59.650 1.00 0.00 SEGB O +ATOM 1493 O5' DC B 48 80.920 74.860 60.100 1.00 0.00 SEGB O +ATOM 1494 C5' DC B 48 81.060 73.650 60.840 1.00 0.00 SEGB C +ATOM 1495 H5'1 DC B 48 80.500 73.730 61.770 1.00 0.00 SEGB H +ATOM 1496 H5'2 DC B 48 82.110 73.490 61.080 1.00 0.00 SEGB H +ATOM 1497 C4' DC B 48 80.570 72.440 60.060 1.00 0.00 SEGB C +ATOM 1498 H4' DC B 48 80.900 71.540 60.580 1.00 0.00 SEGB H +ATOM 1499 O4' DC B 48 79.150 72.430 60.000 1.00 0.00 SEGB O +ATOM 1500 C1' DC B 48 78.720 72.380 58.650 1.00 0.00 SEGB C +ATOM 1501 H1' DC B 48 78.470 71.340 58.390 1.00 0.00 SEGB H +ATOM 1502 N1 DC B 48 77.530 73.260 58.510 1.00 0.00 SEGB N +ATOM 1503 C6 DC B 48 77.640 74.630 58.590 1.00 0.00 SEGB C +ATOM 1504 H6 DC B 48 78.620 75.070 58.760 1.00 0.00 SEGB H +ATOM 1505 C5 DC B 48 76.540 75.420 58.480 1.00 0.00 SEGB C +ATOM 1506 H5 DC B 48 76.640 76.490 58.530 1.00 0.00 SEGB H +ATOM 1507 C4 DC B 48 75.300 74.770 58.290 1.00 0.00 SEGB C +ATOM 1508 N4 DC B 48 74.200 75.460 58.210 1.00 0.00 SEGB N +ATOM 1509 H41 DC B 48 73.340 74.950 58.070 1.00 0.00 SEGB H +ATOM 1510 H42 DC B 48 74.250 76.460 58.210 1.00 0.00 SEGB H +ATOM 1511 N3 DC B 48 75.150 73.460 58.250 1.00 0.00 SEGB N +ATOM 1512 C2 DC B 48 76.260 72.680 58.360 1.00 0.00 SEGB C +ATOM 1513 O2 DC B 48 76.090 71.460 58.320 1.00 0.00 SEGB O +ATOM 1514 C3' DC B 48 81.140 72.410 58.640 1.00 0.00 SEGB C +ATOM 1515 H3' DC B 48 81.930 73.150 58.510 1.00 0.00 SEGB H +ATOM 1516 C2' DC B 48 79.930 72.820 57.810 1.00 0.00 SEGB C +ATOM 1517 H2'1 DC B 48 79.970 73.890 57.660 1.00 0.00 SEGB H +ATOM 1518 H2'2 DC B 48 79.920 72.350 56.830 1.00 0.00 SEGB H +ATOM 1519 O3' DC B 48 81.690 71.120 58.400 1.00 0.00 SEGB O +ATOM 1520 P DG B 49 82.100 70.600 56.940 1.00 0.00 SEGB P +ATOM 1521 O1P DG B 49 83.120 69.550 57.090 1.00 0.00 SEGB O +ATOM 1522 O2P DG B 49 82.400 71.740 56.060 1.00 0.00 SEGB O +ATOM 1523 O5' DG B 49 80.740 69.920 56.480 1.00 0.00 SEGB O +ATOM 1524 C5' DG B 49 80.200 68.850 57.250 1.00 0.00 SEGB C +ATOM 1525 H5'1 DG B 49 79.850 69.220 58.210 1.00 0.00 SEGB H +ATOM 1526 H5'2 DG B 49 80.990 68.120 57.440 1.00 0.00 SEGB H +ATOM 1527 C4' DG B 49 79.060 68.110 56.550 1.00 0.00 SEGB C +ATOM 1528 H4' DG B 49 78.900 67.180 57.080 1.00 0.00 SEGB H +ATOM 1529 O4' DG B 49 77.860 68.880 56.580 1.00 0.00 SEGB O +ATOM 1530 C1' DG B 49 77.430 69.150 55.250 1.00 0.00 SEGB C +ATOM 1531 H1' DG B 49 76.620 68.460 54.980 1.00 0.00 SEGB H +ATOM 1532 N9 DG B 49 76.950 70.540 55.140 1.00 0.00 SEGB N +ATOM 1533 C8 DG B 49 77.690 71.700 55.120 1.00 0.00 SEGB C +ATOM 1534 H8 DG B 49 78.770 71.690 55.180 1.00 0.00 SEGB H +ATOM 1535 N7 DG B 49 76.980 72.800 55.030 1.00 0.00 SEGB N +ATOM 1536 C5 DG B 49 75.660 72.330 54.980 1.00 0.00 SEGB C +ATOM 1537 C6 DG B 49 74.410 73.030 54.890 1.00 0.00 SEGB C +ATOM 1538 O6 DG B 49 74.200 74.240 54.870 1.00 0.00 SEGB O +ATOM 1539 N1 DG B 49 73.320 72.190 54.820 1.00 0.00 SEGB N +ATOM 1540 H1 DG B 49 72.410 72.620 54.710 1.00 0.00 SEGB H +ATOM 1541 C2 DG B 49 73.400 70.840 54.850 1.00 0.00 SEGB C +ATOM 1542 N2 DG B 49 72.290 70.180 54.780 1.00 0.00 SEGB N +ATOM 1543 H21 DG B 49 71.400 70.670 54.680 1.00 0.00 SEGB H +ATOM 1544 H22 DG B 49 72.340 69.180 54.810 1.00 0.00 SEGB H +ATOM 1545 N3 DG B 49 74.530 70.140 54.970 1.00 0.00 SEGB N +ATOM 1546 C4 DG B 49 75.640 70.950 55.020 1.00 0.00 SEGB C +ATOM 1547 C3' DG B 49 79.400 67.770 55.090 1.00 0.00 SEGB C +ATOM 1548 H3' DG B 49 80.470 67.850 54.900 1.00 0.00 SEGB H +ATOM 1549 C2' DG B 49 78.650 68.880 54.360 1.00 0.00 SEGB C +ATOM 1550 H2'1 DG B 49 79.290 69.750 54.300 1.00 0.00 SEGB H +ATOM 1551 H2'2 DG B 49 78.350 68.590 53.360 1.00 0.00 SEGB H +ATOM 1552 O3' DG B 49 78.970 66.440 54.840 1.00 0.00 SEGB O +ATOM 1553 P DA B 50 78.920 65.790 53.390 1.00 0.00 SEGB P +ATOM 1554 O1P DA B 50 79.120 64.330 53.510 1.00 0.00 SEGB O +ATOM 1555 O2P DA B 50 79.770 66.550 52.450 1.00 0.00 SEGB O +ATOM 1556 O5' DA B 50 77.380 66.060 53.030 1.00 0.00 SEGB O +ATOM 1557 C5' DA B 50 76.380 65.580 53.910 1.00 0.00 SEGB C +ATOM 1558 H5'1 DA B 50 76.310 66.220 54.790 1.00 0.00 SEGB H +ATOM 1559 H5'2 DA B 50 76.660 64.580 54.260 1.00 0.00 SEGB H +ATOM 1560 C4' DA B 50 74.990 65.450 53.270 1.00 0.00 SEGB C +ATOM 1561 H4' DA B 50 74.430 64.790 53.920 1.00 0.00 SEGB H +ATOM 1562 O4' DA B 50 74.310 66.690 53.200 1.00 0.00 SEGB O +ATOM 1563 C1' DA B 50 74.200 67.120 51.850 1.00 0.00 SEGB C +ATOM 1564 H1' DA B 50 73.150 67.090 51.540 1.00 0.00 SEGB H +ATOM 1565 N9 DA B 50 74.690 68.520 51.750 1.00 0.00 SEGB N +ATOM 1566 C8 DA B 50 75.980 68.990 51.780 1.00 0.00 SEGB C +ATOM 1567 H8 DA B 50 76.830 68.330 51.890 1.00 0.00 SEGB H +ATOM 1568 N7 DA B 50 76.100 70.280 51.660 1.00 0.00 SEGB N +ATOM 1569 C5 DA B 50 74.760 70.710 51.570 1.00 0.00 SEGB C +ATOM 1570 C6 DA B 50 74.110 71.960 51.460 1.00 0.00 SEGB C +ATOM 1571 N6 DA B 50 74.730 73.130 51.400 1.00 0.00 SEGB N +ATOM 1572 H61 DA B 50 74.170 73.970 51.330 1.00 0.00 SEGB H +ATOM 1573 H62 DA B 50 75.740 73.160 51.350 1.00 0.00 SEGB H +ATOM 1574 N1 DA B 50 72.780 72.060 51.430 1.00 0.00 SEGB N +ATOM 1575 C2 DA B 50 72.080 70.930 51.480 1.00 0.00 SEGB C +ATOM 1576 H2 DA B 50 71.000 71.040 51.450 1.00 0.00 SEGB H +ATOM 1577 N3 DA B 50 72.540 69.680 51.560 1.00 0.00 SEGB N +ATOM 1578 C4 DA B 50 73.900 69.640 51.620 1.00 0.00 SEGB C +ATOM 1579 C3' DA B 50 75.030 64.850 51.860 1.00 0.00 SEGB C +ATOM 1580 H3' DA B 50 75.960 64.310 51.690 1.00 0.00 SEGB H +ATOM 1581 C2' DA B 50 75.010 66.130 51.020 1.00 0.00 SEGB C +ATOM 1582 H2'1 DA B 50 76.040 66.470 50.890 1.00 0.00 SEGB H +ATOM 1583 H2'2 DA B 50 74.580 65.960 50.050 1.00 0.00 SEGB H +ATOM 1584 O3' DA B 50 73.920 63.970 51.720 1.00 0.00 SEGB O +ATOM 1585 P DT B 51 73.340 63.430 50.330 1.00 0.00 SEGB P +ATOM 1586 O1P DT B 51 72.480 62.270 50.620 1.00 0.00 SEGB O +ATOM 1587 O2P DT B 51 74.410 63.290 49.330 1.00 0.00 SEGB O +ATOM 1588 O5' DT B 51 72.380 64.620 49.900 1.00 0.00 SEGB O +ATOM 1589 C5' DT B 51 71.240 64.920 50.690 1.00 0.00 SEGB C +ATOM 1590 H5'1 DT B 51 71.570 65.440 51.590 1.00 0.00 SEGB H +ATOM 1591 H5'2 DT B 51 70.740 64.000 51.000 1.00 0.00 SEGB H +ATOM 1592 C4' DT B 51 70.220 65.770 49.970 1.00 0.00 SEGB C +ATOM 1593 H4' DT B 51 69.280 65.720 50.520 1.00 0.00 SEGB H +ATOM 1594 O4' DT B 51 70.660 67.120 49.940 1.00 0.00 SEGB O +ATOM 1595 C1' DT B 51 70.720 67.570 48.600 1.00 0.00 SEGB C +ATOM 1596 H1' DT B 51 69.800 68.110 48.360 1.00 0.00 SEGB H +ATOM 1597 N1 DT B 51 71.900 68.460 48.440 1.00 0.00 SEGB N +ATOM 1598 C6 DT B 51 73.190 67.940 48.420 1.00 0.00 SEGB C +ATOM 1599 H6 DT B 51 73.330 66.890 48.570 1.00 0.00 SEGB H +ATOM 1600 C5 DT B 51 74.260 68.750 48.240 1.00 0.00 SEGB C +ATOM 1601 C7 DT B 51 75.650 68.140 48.180 1.00 0.00 SEGB C +ATOM 1602 H71 DT B 51 75.620 67.050 48.230 1.00 0.00 SEGB H +ATOM 1603 H72 DT B 51 76.120 68.440 47.240 1.00 0.00 SEGB H +ATOM 1604 H73 DT B 51 76.260 68.540 49.000 1.00 0.00 SEGB H +ATOM 1605 C4 DT B 51 74.100 70.190 48.090 1.00 0.00 SEGB C +ATOM 1606 O4 DT B 51 75.010 70.990 47.930 1.00 0.00 SEGB O +ATOM 1607 N3 DT B 51 72.790 70.630 48.140 1.00 0.00 SEGB N +ATOM 1608 H3 DT B 51 72.630 71.620 48.060 1.00 0.00 SEGB H +ATOM 1609 C2 DT B 51 71.680 69.840 48.310 1.00 0.00 SEGB C +ATOM 1610 O2 DT B 51 70.560 70.350 48.350 1.00 0.00 SEGB O +ATOM 1611 C3' DT B 51 69.980 65.280 48.540 1.00 0.00 SEGB C +ATOM 1612 H3' DT B 51 70.390 64.280 48.390 1.00 0.00 SEGB H +ATOM 1613 C2' DT B 51 70.790 66.300 47.740 1.00 0.00 SEGB C +ATOM 1614 H2'1 DT B 51 71.800 65.910 47.640 1.00 0.00 SEGB H +ATOM 1615 H2'2 DT B 51 70.400 66.480 46.750 1.00 0.00 SEGB H +ATOM 1616 O3' DT B 51 68.600 65.250 48.270 1.00 0.00 SEGB O +ATOM 1617 P DC B 52 68.000 65.070 46.810 1.00 0.00 SEGB P +ATOM 1618 O1P DC B 52 66.710 64.380 46.960 1.00 0.00 SEGB O +ATOM 1619 O2P DC B 52 69.030 64.510 45.900 1.00 0.00 SEGB O +ATOM 1620 O5' DC B 52 67.740 66.590 46.430 1.00 0.00 SEGB O +ATOM 1621 C5' DC B 52 66.910 67.380 47.260 1.00 0.00 SEGB C +ATOM 1622 H5'1 DC B 52 67.410 67.560 48.210 1.00 0.00 SEGB H +ATOM 1623 H5'2 DC B 52 65.980 66.840 47.460 1.00 0.00 SEGB H +ATOM 1624 C4' DC B 52 66.540 68.730 46.640 1.00 0.00 SEGB C +ATOM 1625 H4' DC B 52 65.770 69.160 47.290 1.00 0.00 SEGB H +ATOM 1626 O4' DC B 52 67.660 69.600 46.580 1.00 0.00 SEGB O +ATOM 1627 C1' DC B 52 67.960 69.940 45.230 1.00 0.00 SEGB C +ATOM 1628 H1' DC B 52 67.580 70.940 45.000 1.00 0.00 SEGB H +ATOM 1629 N1 DC B 52 69.440 69.910 45.050 1.00 0.00 SEGB N +ATOM 1630 C6 DC B 52 70.140 68.730 45.140 1.00 0.00 SEGB C +ATOM 1631 H6 DC B 52 69.590 67.820 45.320 1.00 0.00 SEGB H +ATOM 1632 C5 DC B 52 71.490 68.720 45.020 1.00 0.00 SEGB C +ATOM 1633 H5 DC B 52 72.040 67.790 45.100 1.00 0.00 SEGB H +ATOM 1634 C4 DC B 52 72.130 69.970 44.800 1.00 0.00 SEGB C +ATOM 1635 N4 DC B 52 73.420 70.010 44.620 1.00 0.00 SEGB N +ATOM 1636 H41 DC B 52 73.830 70.940 44.540 1.00 0.00 SEGB H +ATOM 1637 H42 DC B 52 74.000 69.200 44.790 1.00 0.00 SEGB H +ATOM 1638 N3 DC B 52 71.480 71.110 44.710 1.00 0.00 SEGB N +ATOM 1639 C2 DC B 52 70.140 71.110 44.850 1.00 0.00 SEGB C +ATOM 1640 O2 DC B 52 69.550 72.190 44.800 1.00 0.00 SEGB O +ATOM 1641 C3' DC B 52 65.970 68.600 45.230 1.00 0.00 SEGB C +ATOM 1642 H3' DC B 52 65.630 67.580 45.040 1.00 0.00 SEGB H +ATOM 1643 C2' DC B 52 67.190 68.920 44.380 1.00 0.00 SEGB C +ATOM 1644 H2'1 DC B 52 67.760 68.010 44.210 1.00 0.00 SEGB H +ATOM 1645 H2'2 DC B 52 66.920 69.340 43.410 1.00 0.00 SEGB H +ATOM 1646 O3' DC B 52 64.870 69.500 45.100 1.00 0.00 SEGB O +ATOM 1647 P DA B 53 64.100 69.680 43.720 1.00 0.00 SEGB P +ATOM 1648 O1P DA B 53 62.700 70.100 43.980 1.00 0.00 SEGB O +ATOM 1649 O2P DA B 53 64.340 68.500 42.860 1.00 0.00 SEGB O +ATOM 1650 O5' DA B 53 64.860 70.940 43.130 1.00 0.00 SEGB O +ATOM 1651 C5' DA B 53 64.790 72.180 43.850 1.00 0.00 SEGB C +ATOM 1652 H5'1 DA B 53 65.340 72.090 44.780 1.00 0.00 SEGB H +ATOM 1653 H5'2 DA B 53 63.750 72.390 44.080 1.00 0.00 SEGB H +ATOM 1654 C4' DA B 53 65.320 73.380 43.080 1.00 0.00 SEGB C +ATOM 1655 H4' DA B 53 64.990 74.280 43.600 1.00 0.00 SEGB H +ATOM 1656 O4' DA B 53 66.740 73.370 43.050 1.00 0.00 SEGB O +ATOM 1657 C1' DA B 53 67.170 73.390 41.700 1.00 0.00 SEGB C +ATOM 1658 H1' DA B 53 67.430 74.410 41.400 1.00 0.00 SEGB H +ATOM 1659 N9 DA B 53 68.350 72.510 41.580 1.00 0.00 SEGB N +ATOM 1660 C8 DA B 53 68.400 71.130 41.590 1.00 0.00 SEGB C +ATOM 1661 H8 DA B 53 67.510 70.530 41.680 1.00 0.00 SEGB H +ATOM 1662 N7 DA B 53 69.600 70.620 41.510 1.00 0.00 SEGB N +ATOM 1663 C5 DA B 53 70.400 71.770 41.420 1.00 0.00 SEGB C +ATOM 1664 C6 DA B 53 71.790 72.010 41.290 1.00 0.00 SEGB C +ATOM 1665 N6 DA B 53 72.700 71.060 41.190 1.00 0.00 SEGB N +ATOM 1666 H61 DA B 53 73.680 71.330 41.120 1.00 0.00 SEGB H +ATOM 1667 H62 DA B 53 72.420 70.100 41.170 1.00 0.00 SEGB H +ATOM 1668 N1 DA B 53 72.280 73.240 41.230 1.00 0.00 SEGB N +ATOM 1669 C2 DA B 53 71.430 74.260 41.290 1.00 0.00 SEGB C +ATOM 1670 H2 DA B 53 71.870 75.250 41.240 1.00 0.00 SEGB H +ATOM 1671 N3 DA B 53 70.110 74.200 41.390 1.00 0.00 SEGB N +ATOM 1672 C4 DA B 53 69.660 72.920 41.460 1.00 0.00 SEGB C +ATOM 1673 C3' DA B 53 64.780 73.410 41.660 1.00 0.00 SEGB C +ATOM 1674 H3' DA B 53 63.940 72.720 41.540 1.00 0.00 SEGB H +ATOM 1675 C2' DA B 53 65.990 72.890 40.880 1.00 0.00 SEGB C +ATOM 1676 H2'1 DA B 53 65.950 71.800 40.860 1.00 0.00 SEGB H +ATOM 1677 H2'2 DA B 53 66.030 73.250 39.860 1.00 0.00 SEGB H +ATOM 1678 O3' DA B 53 64.330 74.720 41.360 1.00 0.00 SEGB O +ATOM 1679 P DG B 54 64.020 75.200 39.880 1.00 0.00 SEGB P 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71.510 72.830 37.920 1.00 0.00 SEGB C +ATOM 1697 O6 DG B 54 71.700 71.610 37.850 1.00 0.00 SEGB O +ATOM 1698 N1 DG B 54 72.620 73.640 37.890 1.00 0.00 SEGB N +ATOM 1699 H1 DG B 54 73.520 73.210 37.830 1.00 0.00 SEGB H +ATOM 1700 C2 DG B 54 72.570 74.990 37.990 1.00 0.00 SEGB C +ATOM 1701 N2 DG B 54 73.710 75.610 37.950 1.00 0.00 SEGB N +ATOM 1702 H21 DG B 54 74.590 75.100 37.880 1.00 0.00 SEGB H +ATOM 1703 H22 DG B 54 73.710 76.610 38.080 1.00 0.00 SEGB H +ATOM 1704 N3 DG B 54 71.450 75.710 38.110 1.00 0.00 SEGB N +ATOM 1705 C4 DG B 54 70.320 74.930 38.120 1.00 0.00 SEGB C +ATOM 1706 C3' DG B 54 66.570 78.140 38.210 1.00 0.00 SEGB C +ATOM 1707 H3' DG B 54 65.490 78.030 38.070 1.00 0.00 SEGB H +ATOM 1708 C2' DG B 54 67.300 77.030 37.440 1.00 0.00 SEGB C +ATOM 1709 H2'1 DG B 54 66.660 76.150 37.390 1.00 0.00 SEGB H +ATOM 1710 H2'2 DG B 54 67.540 77.310 36.420 1.00 0.00 SEGB H +ATOM 1711 O3' DG B 54 66.940 79.490 37.940 1.00 0.00 SEGB O +ATOM 1712 P DG B 55 67.110 80.080 36.470 1.00 0.00 SEGB P +ATOM 1713 O1P DG B 55 67.020 81.560 36.530 1.00 0.00 SEGB O +ATOM 1714 O2P DG B 55 66.210 79.360 35.550 1.00 0.00 SEGB O +ATOM 1715 O5' DG B 55 68.620 79.690 36.160 1.00 0.00 SEGB O +ATOM 1716 C5' DG B 55 69.670 80.180 36.990 1.00 0.00 SEGB C +ATOM 1717 H5'1 DG B 55 69.850 79.500 37.820 1.00 0.00 SEGB H +ATOM 1718 H5'2 DG B 55 69.370 81.140 37.420 1.00 0.00 SEGB H +ATOM 1719 C4' DG B 55 70.980 80.420 36.230 1.00 0.00 SEGB C +ATOM 1720 H4' DG B 55 71.550 81.150 36.810 1.00 0.00 SEGB H +ATOM 1721 O4' DG B 55 71.740 79.220 36.130 1.00 0.00 SEGB O +ATOM 1722 C1' DG B 55 71.700 78.700 34.810 1.00 0.00 SEGB C +ATOM 1723 H1' DG B 55 72.710 78.720 34.390 1.00 0.00 SEGB H +ATOM 1724 N9 DG B 55 71.220 77.300 34.830 1.00 0.00 SEGB N +ATOM 1725 C8 DG B 55 69.930 76.840 34.890 1.00 0.00 SEGB C +ATOM 1726 H8 DG B 55 69.100 77.520 35.010 1.00 0.00 SEGB H +ATOM 1727 N7 DG B 55 69.790 75.550 34.780 1.00 0.00 SEGB N +ATOM 1728 C5 DG B 55 71.120 75.100 34.660 1.00 0.00 SEGB C +ATOM 1729 C6 DG B 55 71.670 73.790 34.520 1.00 0.00 SEGB C +ATOM 1730 O6 DG B 55 71.090 72.710 34.420 1.00 0.00 SEGB O +ATOM 1731 N1 DG B 55 73.050 73.770 34.510 1.00 0.00 SEGB N +ATOM 1732 H1 DG B 55 73.520 72.880 34.440 1.00 0.00 SEGB H +ATOM 1733 C2 DG B 55 73.820 74.880 34.580 1.00 0.00 SEGB C +ATOM 1734 N2 DG B 55 75.110 74.720 34.530 1.00 0.00 SEGB N +ATOM 1735 H21 DG B 55 75.530 73.800 34.450 1.00 0.00 SEGB H +ATOM 1736 H22 DG B 55 75.660 75.560 34.540 1.00 0.00 SEGB H +ATOM 1737 N3 DG B 55 73.360 76.120 34.660 1.00 0.00 SEGB N +ATOM 1738 C4 DG B 55 71.990 76.170 34.720 1.00 0.00 SEGB C +ATOM 1739 C3' DG B 55 70.780 80.960 34.810 1.00 0.00 SEGB C +ATOM 1740 H3' DG B 55 69.810 81.440 34.710 1.00 0.00 SEGB H +ATOM 1741 C2' DG B 55 70.790 79.640 34.020 1.00 0.00 SEGB C +ATOM 1742 H2'1 DG B 55 69.770 79.270 33.970 1.00 0.00 SEGB H +ATOM 1743 H2'2 DG B 55 71.130 79.750 33.000 1.00 0.00 SEGB H +ATOM 1744 O3' DG B 55 71.810 81.910 34.510 1.00 0.00 SEGB O +ATOM 1745 P DG B 56 72.290 82.260 33.030 1.00 0.00 SEGB P +ATOM 1746 O1P DG B 56 73.010 83.550 33.060 1.00 0.00 SEGB O +ATOM 1747 O2P DG B 56 71.150 82.100 32.100 1.00 0.00 SEGB O +ATOM 1748 O5' DG B 56 73.340 81.100 32.780 1.00 0.00 SEGB O +ATOM 1749 C5' DG B 56 74.480 80.970 33.610 1.00 0.00 SEGB C +ATOM 1750 H5'1 DG B 56 74.200 80.520 34.560 1.00 0.00 SEGB H +ATOM 1751 H5'2 DG B 56 74.890 81.960 33.820 1.00 0.00 SEGB H +ATOM 1752 C4' DG B 56 75.590 80.140 32.970 1.00 0.00 SEGB C +ATOM 1753 H4' DG B 56 76.510 80.280 33.540 1.00 0.00 SEGB H +ATOM 1754 O4' DG B 56 75.250 78.760 32.980 1.00 0.00 SEGB O +ATOM 1755 C1' DG B 56 75.170 78.270 31.650 1.00 0.00 SEGB C +ATOM 1756 H1' DG B 56 76.080 77.710 31.410 1.00 0.00 SEGB H +ATOM 1757 N9 DG B 56 73.990 77.390 31.500 1.00 0.00 SEGB N +ATOM 1758 C8 DG B 56 72.660 77.740 31.480 1.00 0.00 SEGB C +ATOM 1759 H8 DG B 56 72.350 78.770 31.580 1.00 0.00 SEGB H +ATOM 1760 N7 DG B 56 71.830 76.750 31.330 1.00 0.00 SEGB N +ATOM 1761 C5 DG B 56 72.670 75.640 31.240 1.00 0.00 SEGB C +ATOM 1762 C6 DG B 56 72.380 74.240 31.090 1.00 0.00 SEGB C +ATOM 1763 O6 DG B 56 71.300 73.670 30.990 1.00 0.00 SEGB O +ATOM 1764 N1 DG B 56 73.500 73.440 31.060 1.00 0.00 SEGB N +ATOM 1765 H1 DG B 56 73.360 72.450 30.990 1.00 0.00 SEGB H +ATOM 1766 C2 DG B 56 74.770 73.920 31.170 1.00 0.00 SEGB C +ATOM 1767 N2 DG B 56 75.720 73.030 31.180 1.00 0.00 SEGB N +ATOM 1768 H21 DG B 56 75.520 72.040 31.130 1.00 0.00 SEGB H +ATOM 1769 H22 DG B 56 76.650 73.380 31.360 1.00 0.00 SEGB H +ATOM 1770 N3 DG B 56 75.090 75.200 31.270 1.00 0.00 SEGB N +ATOM 1771 C4 DG B 56 74.000 76.020 31.330 1.00 0.00 SEGB C +ATOM 1772 C3' DG B 56 75.840 80.590 31.520 1.00 0.00 SEGB C +ATOM 1773 H3' DG B 56 75.380 81.560 31.330 1.00 0.00 SEGB H +ATOM 1774 C2' DG B 56 75.070 79.510 30.770 1.00 0.00 SEGB C +ATOM 1775 H2'1 DG B 56 74.040 79.830 30.660 1.00 0.00 SEGB H +ATOM 1776 H2'2 DG B 56 75.470 79.310 29.790 1.00 0.00 SEGB H +ATOM 1777 O3' DG B 56 77.230 80.690 31.230 1.00 0.00 SEGB O +ATOM 1778 P DT B 57 77.790 80.780 29.740 1.00 0.00 SEGB P +ATOM 1779 O1P DT B 57 79.080 81.510 29.730 1.00 0.00 SEGB O +ATOM 1780 O2P DT B 57 76.740 81.240 28.820 1.00 0.00 SEGB O +ATOM 1781 O5' DT B 57 78.090 79.250 29.420 1.00 0.00 SEGB O +ATOM 1782 C5' DT B 57 78.980 78.490 30.230 1.00 0.00 SEGB C +ATOM 1783 H5'1 DT B 57 78.500 78.240 31.170 1.00 0.00 SEGB H +ATOM 1784 H5'2 DT B 57 79.870 79.090 30.450 1.00 0.00 SEGB H +ATOM 1785 C4' DT B 57 79.440 77.200 29.530 1.00 0.00 SEGB C +ATOM 1786 H4' DT B 57 80.290 76.800 30.090 1.00 0.00 SEGB H +ATOM 1787 O4' DT B 57 78.380 76.240 29.520 1.00 0.00 SEGB O +ATOM 1788 C1' DT B 57 77.990 75.960 28.190 1.00 0.00 SEGB C +ATOM 1789 H1' DT B 57 78.410 74.990 27.900 1.00 0.00 SEGB H +ATOM 1790 N1 DT B 57 76.500 75.910 28.090 1.00 0.00 SEGB N +ATOM 1791 C6 DT B 57 75.730 77.060 28.100 1.00 0.00 SEGB C +ATOM 1792 H6 DT B 57 76.220 78.020 28.240 1.00 0.00 SEGB H +ATOM 1793 C5 DT B 57 74.380 77.020 27.940 1.00 0.00 SEGB C +ATOM 1794 C7 DT B 57 73.580 78.310 27.870 1.00 0.00 SEGB C +ATOM 1795 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77.330 65.990 19.500 1.00 0.00 SEGB O +ATOM 1878 C5' DG B 60 76.230 65.540 20.290 1.00 0.00 SEGB C +ATOM 1879 H5'1 DG B 60 76.120 66.160 21.180 1.00 0.00 SEGB H +ATOM 1880 H5'2 DG B 60 76.400 64.510 20.610 1.00 0.00 SEGB H +ATOM 1881 C4' DG B 60 74.920 65.560 19.500 1.00 0.00 SEGB C +ATOM 1882 H4' DG B 60 74.180 64.970 20.040 1.00 0.00 SEGB H +ATOM 1883 O4' DG B 60 74.430 66.890 19.400 1.00 0.00 SEGB O +ATOM 1884 C1' DG B 60 74.340 67.280 18.040 1.00 0.00 SEGB C +ATOM 1885 H1' DG B 60 73.300 67.220 17.710 1.00 0.00 SEGB H +ATOM 1886 N9 DG B 60 74.820 68.680 17.920 1.00 0.00 SEGB N +ATOM 1887 C8 DG B 60 76.100 69.170 17.920 1.00 0.00 SEGB C +ATOM 1888 H8 DG B 60 76.960 68.520 17.970 1.00 0.00 SEGB H +ATOM 1889 N7 DG B 60 76.200 70.480 17.890 1.00 0.00 SEGB N +ATOM 1890 C5 DG B 60 74.860 70.890 17.810 1.00 0.00 SEGB C +ATOM 1891 C6 DG B 60 74.260 72.200 17.730 1.00 0.00 SEGB C +ATOM 1892 O6 DG B 60 74.800 73.310 17.730 1.00 0.00 SEGB O +ATOM 1893 N1 DG B 60 72.880 72.170 17.640 1.00 0.00 SEGB N +ATOM 1894 H1 DG B 60 72.390 73.050 17.600 1.00 0.00 SEGB H +ATOM 1895 C2 DG B 60 72.150 71.030 17.640 1.00 0.00 SEGB C +ATOM 1896 N2 DG B 60 70.870 71.150 17.470 1.00 0.00 SEGB N +ATOM 1897 H21 DG B 60 70.440 72.070 17.370 1.00 0.00 SEGB H +ATOM 1898 H22 DG B 60 70.350 70.300 17.360 1.00 0.00 SEGB H +ATOM 1899 N3 DG B 60 72.650 69.810 17.730 1.00 0.00 SEGB N +ATOM 1900 C4 DG B 60 74.010 69.800 17.820 1.00 0.00 SEGB C +ATOM 1901 C3' DG B 60 75.100 64.980 18.090 1.00 0.00 SEGB C +ATOM 1902 H3' DG B 60 76.040 64.440 18.010 1.00 0.00 SEGB H +ATOM 1903 C2' DG B 60 75.190 66.270 17.270 1.00 0.00 SEGB C +ATOM 1904 H2'1 DG B 60 76.240 66.580 17.240 1.00 0.00 SEGB H +ATOM 1905 H2'2 DG B 60 74.850 66.160 16.250 1.00 0.00 SEGB H +ATOM 1906 O3' DG B 60 74.040 64.060 17.780 1.00 0.00 SEGB O +ATOM 1907 P DC B 61 73.690 63.610 16.280 1.00 0.00 SEGB P +ATOM 1908 O1P DC B 61 72.990 62.310 16.300 1.00 0.00 SEGB O +ATOM 1909 O2P DC B 61 74.900 63.750 15.450 1.00 0.00 SEGB O +ATOM 1910 O5' DC B 61 72.630 64.740 15.900 1.00 0.00 SEGB O +ATOM 1911 C5' DC B 61 71.490 64.930 16.720 1.00 0.00 SEGB C +ATOM 1912 H5'1 DC B 61 71.780 65.460 17.630 1.00 0.00 SEGB H +ATOM 1913 H5'2 DC B 61 71.090 63.970 17.010 1.00 0.00 SEGB H +ATOM 1914 C4' DC B 61 70.360 65.710 16.040 1.00 0.00 SEGB C +ATOM 1915 H4' DC B 61 69.460 65.580 16.660 1.00 0.00 SEGB H +ATOM 1916 O4' DC B 61 70.660 67.100 16.000 1.00 0.00 SEGB O +ATOM 1917 C1' DC B 61 70.780 67.520 14.660 1.00 0.00 SEGB C +ATOM 1918 H1' DC B 61 69.880 68.060 14.370 1.00 0.00 SEGB H +ATOM 1919 N1 DC B 61 71.960 68.430 14.550 1.00 0.00 SEGB N +ATOM 1920 C6 DC B 61 73.240 67.940 14.640 1.00 0.00 SEGB C +ATOM 1921 H6 DC B 61 73.400 66.880 14.770 1.00 0.00 SEGB H +ATOM 1922 C5 DC B 61 74.290 68.790 14.580 1.00 0.00 SEGB C +ATOM 1923 H5 DC B 61 75.300 68.410 14.670 1.00 0.00 SEGB H +ATOM 1924 C4 DC B 61 74.010 70.170 14.470 1.00 0.00 SEGB C +ATOM 1925 N4 DC B 61 74.970 71.030 14.480 1.00 0.00 SEGB N +ATOM 1926 H41 DC B 61 74.730 72.010 14.370 1.00 0.00 SEGB H +ATOM 1927 H42 DC B 61 75.920 70.710 14.420 1.00 0.00 SEGB H +ATOM 1928 N3 DC B 61 72.790 70.670 14.380 1.00 0.00 SEGB N +ATOM 1929 C2 DC B 61 71.750 69.810 14.420 1.00 0.00 SEGB C +ATOM 1930 O2 DC B 61 70.620 70.300 14.340 1.00 0.00 SEGB O +ATOM 1931 C3' DC B 61 70.060 65.240 14.610 1.00 0.00 SEGB C +ATOM 1932 H3' DC B 61 70.430 64.230 14.440 1.00 0.00 SEGB H +ATOM 1933 C2' DC B 61 70.880 66.250 13.820 1.00 0.00 SEGB C +ATOM 1934 H2'1 DC B 61 71.900 65.880 13.740 1.00 0.00 SEGB H +ATOM 1935 H2'2 DC B 61 70.520 66.410 12.810 1.00 0.00 SEGB H +ATOM 1936 O3' DC B 61 68.650 65.260 14.410 1.00 0.00 SEGB O +ATOM 1937 P DA B 62 67.950 65.370 12.980 1.00 0.00 SEGB P +ATOM 1938 O1P DA B 62 66.550 64.930 13.140 1.00 0.00 SEGB O +ATOM 1939 O2P DA B 62 68.790 64.770 11.920 1.00 0.00 SEGB O +ATOM 1940 O5' DA B 62 67.940 66.950 12.790 1.00 0.00 SEGB O +ATOM 1941 C5' DA B 62 67.190 67.790 13.660 1.00 0.00 SEGB C +ATOM 1942 H5'1 DA B 62 67.820 68.130 14.490 1.00 0.00 SEGB H +ATOM 1943 H5'2 DA B 62 66.350 67.240 14.080 1.00 0.00 SEGB H +ATOM 1944 C4' DA B 62 66.630 69.000 12.910 1.00 0.00 SEGB C +ATOM 1945 H4' DA B 62 65.820 69.410 13.530 1.00 0.00 SEGB H +ATOM 1946 O4' DA B 62 67.600 70.010 12.730 1.00 0.00 SEGB O +ATOM 1947 C1' DA B 62 67.960 70.110 11.360 1.00 0.00 SEGB C +ATOM 1948 H1' DA B 62 67.620 71.070 10.970 1.00 0.00 SEGB H +ATOM 1949 N9 DA B 62 69.440 70.030 11.240 1.00 0.00 SEGB N +ATOM 1950 C8 DA B 62 70.260 68.930 11.310 1.00 0.00 SEGB C +ATOM 1951 H8 DA B 62 69.870 67.930 11.440 1.00 0.00 SEGB H +ATOM 1952 N7 DA B 62 71.530 69.180 11.170 1.00 0.00 SEGB N +ATOM 1953 C5 DA B 62 71.550 70.580 11.040 1.00 0.00 SEGB C +ATOM 1954 C6 DA B 62 72.560 71.550 10.900 1.00 0.00 SEGB C +ATOM 1955 N6 DA B 62 73.850 71.290 10.880 1.00 0.00 SEGB N +ATOM 1956 H61 DA B 62 74.490 72.070 10.830 1.00 0.00 SEGB H +ATOM 1957 H62 DA B 62 74.180 70.340 11.030 1.00 0.00 SEGB H +ATOM 1958 N1 DA B 62 72.270 72.840 10.770 1.00 0.00 SEGB N +ATOM 1959 C2 DA B 62 70.990 73.200 10.770 1.00 0.00 SEGB C +ATOM 1960 H2 DA B 62 70.800 74.250 10.650 1.00 0.00 SEGB H +ATOM 1961 N3 DA B 62 69.930 72.420 10.920 1.00 0.00 SEGB N +ATOM 1962 C4 DA B 62 70.280 71.100 11.070 1.00 0.00 SEGB C +ATOM 1963 C3' DA B 62 66.070 68.610 11.540 1.00 0.00 SEGB C +ATOM 1964 H3' DA B 62 65.900 67.540 11.460 1.00 0.00 SEGB H +ATOM 1965 C2' DA B 62 67.250 68.970 10.640 1.00 0.00 SEGB C +ATOM 1966 H2'1 DA B 62 67.890 68.100 10.530 1.00 0.00 SEGB H +ATOM 1967 H2'2 DA B 62 66.930 69.270 9.650 1.00 0.00 SEGB H +ATOM 1968 O3' DA B 62 64.850 69.300 11.310 1.00 0.00 SEGB O +ATOM 1969 P DT B 63 64.180 69.410 9.880 1.00 0.00 SEGB P +ATOM 1970 O1P DT B 63 62.760 69.740 10.120 1.00 0.00 SEGB O +ATOM 1971 O2P DT B 63 64.530 68.210 9.090 1.00 0.00 SEGB O +ATOM 1972 O5' DT B 63 64.900 70.730 9.330 1.00 0.00 SEGB O +ATOM 1973 C5' DT B 63 64.810 71.940 10.080 1.00 0.00 SEGB C +ATOM 1974 H5'1 DT B 63 65.370 71.840 11.010 1.00 0.00 SEGB H +ATOM 1975 H5'2 DT B 63 63.770 72.120 10.330 1.00 0.00 SEGB H +ATOM 1976 C4' DT B 63 65.290 73.180 9.340 1.00 0.00 SEGB C +ATOM 1977 H4' DT B 63 64.970 74.050 9.910 1.00 0.00 SEGB H +ATOM 1978 O4' DT B 63 66.710 73.190 9.290 1.00 0.00 SEGB O +ATOM 1979 C1' DT B 63 67.130 73.300 7.950 1.00 0.00 SEGB C +ATOM 1980 H1' DT B 63 67.370 74.350 7.720 1.00 0.00 SEGB H +ATOM 1981 N1 DT B 63 68.340 72.450 7.790 1.00 0.00 SEGB N +ATOM 1982 C6 DT B 63 68.240 71.070 7.860 1.00 0.00 SEGB C +ATOM 1983 H6 DT B 63 67.270 70.630 8.060 1.00 0.00 SEGB H +ATOM 1984 C5 DT B 63 69.320 70.280 7.680 1.00 0.00 SEGB C +ATOM 1985 C7 DT B 63 69.160 68.770 7.750 1.00 0.00 SEGB C +ATOM 1986 H71 DT B 63 69.530 68.320 6.840 1.00 0.00 SEGB H +ATOM 1987 H72 DT B 63 69.760 68.370 8.580 1.00 0.00 SEGB H +ATOM 1988 H73 DT B 63 68.120 68.480 7.880 1.00 0.00 SEGB H +ATOM 1989 C4 DT B 63 70.630 70.860 7.420 1.00 0.00 SEGB C +ATOM 1990 O4 DT B 63 71.660 70.240 7.160 1.00 0.00 SEGB O +ATOM 1991 N3 DT B 63 70.670 72.240 7.460 1.00 0.00 SEGB N +ATOM 1992 H3 DT B 63 71.570 72.690 7.350 1.00 0.00 SEGB H +ATOM 1993 C2 DT B 63 69.580 73.070 7.630 1.00 0.00 SEGB C +ATOM 1994 O2 DT B 63 69.740 74.280 7.600 1.00 0.00 SEGB O +ATOM 1995 C3' DT B 63 64.730 73.290 7.920 1.00 0.00 SEGB C +ATOM 1996 H3' DT B 63 63.900 72.590 7.770 1.00 0.00 SEGB H +ATOM 1997 C2' DT B 63 65.930 72.850 7.100 1.00 0.00 SEGB C +ATOM 1998 H2'1 DT B 63 65.890 71.780 6.970 1.00 0.00 SEGB H +ATOM 1999 H2'2 DT B 63 65.940 73.310 6.120 1.00 0.00 SEGB H +ATOM 2000 O3' DT B 63 64.270 74.610 7.710 1.00 0.00 SEGB O +ATOM 2001 P DC B 64 63.840 75.200 6.290 1.00 0.00 SEGB P +ATOM 2002 O1P DC B 64 62.780 76.200 6.540 1.00 0.00 SEGB O +ATOM 2003 O2P DC B 64 63.580 74.100 5.330 1.00 0.00 SEGB O +ATOM 2004 O5' DC B 64 65.170 75.940 5.860 1.00 0.00 SEGB O +ATOM 2005 C5' DC B 64 65.670 77.030 6.620 1.00 0.00 SEGB C +ATOM 2006 H5'1 DC B 64 65.960 76.680 7.610 1.00 0.00 SEGB H +ATOM 2007 H5'2 DC B 64 64.870 77.770 6.740 1.00 0.00 SEGB H +ATOM 2008 C4' DC B 64 66.860 77.720 5.950 1.00 0.00 SEGB C +ATOM 2009 H4' DC B 64 67.090 78.630 6.500 1.00 0.00 SEGB H +ATOM 2010 O4' DC B 64 67.990 76.850 6.010 1.00 0.00 SEGB O +ATOM 2011 C1' DC B 64 68.540 76.700 4.710 1.00 0.00 SEGB C +ATOM 2012 H1' DC B 64 69.360 77.410 4.580 1.00 0.00 SEGB H +ATOM 2013 N1 DC B 64 69.020 75.290 4.550 1.00 0.00 SEGB N +ATOM 2014 C6 DC B 64 68.130 74.250 4.620 1.00 0.00 SEGB C +ATOM 2015 H6 DC B 64 67.100 74.470 4.830 1.00 0.00 SEGB H +ATOM 2016 C5 DC B 64 68.550 72.970 4.440 1.00 0.00 SEGB C +ATOM 2017 H5 DC B 64 67.850 72.150 4.490 1.00 0.00 SEGB H +ATOM 2018 C4 DC B 64 69.940 72.770 4.200 1.00 0.00 SEGB C +ATOM 2019 N4 DC B 64 70.420 71.570 4.080 1.00 0.00 SEGB N +ATOM 2020 H41 DC B 64 71.420 71.480 3.980 1.00 0.00 SEGB H +ATOM 2021 H42 DC B 64 69.840 70.770 4.220 1.00 0.00 SEGB H +ATOM 2022 N3 DC B 64 70.810 73.750 4.130 1.00 0.00 SEGB N +ATOM 2023 C2 DC B 64 70.370 75.030 4.300 1.00 0.00 SEGB C +ATOM 2024 O2 DC B 64 71.200 75.930 4.160 1.00 0.00 SEGB O +ATOM 2025 C3' DC B 64 66.540 78.070 4.490 1.00 0.00 SEGB C +ATOM 2026 H3' DC B 64 65.490 77.880 4.280 1.00 0.00 SEGB H +ATOM 2027 C2' DC B 64 67.390 77.040 3.760 1.00 0.00 SEGB C +ATOM 2028 H2'1 DC B 64 66.760 76.170 3.550 1.00 0.00 SEGB H +ATOM 2029 H2'2 DC B 64 67.790 77.410 2.830 1.00 0.00 SEGB H +ATOM 2030 O3' DC B 64 66.820 79.440 4.190 1.00 0.00 SEGB O +ATOM 2031 P DT B 65 66.860 80.000 2.690 1.00 0.00 SEGB P +ATOM 2032 O1P DT B 65 66.560 81.450 2.680 1.00 0.00 SEGB O +ATOM 2033 O2P DT B 65 66.070 79.100 1.810 1.00 0.00 SEGB O +ATOM 2034 O5' DT B 65 68.390 79.820 2.330 1.00 0.00 SEGB O +ATOM 2035 C5' DT B 65 69.390 80.420 3.140 1.00 0.00 SEGB C +ATOM 2036 H5'1 DT B 65 69.430 79.930 4.110 1.00 0.00 SEGB H +ATOM 2037 H5'2 DT B 65 69.130 81.470 3.300 1.00 0.00 SEGB H +ATOM 2038 C4' DT B 65 70.780 80.370 2.500 1.00 0.00 SEGB C +ATOM 2039 H4' DT B 65 71.450 80.990 3.100 1.00 0.00 SEGB H +ATOM 2040 O4' DT B 65 71.290 79.040 2.490 1.00 0.00 SEGB O +ATOM 2041 C1' DT B 65 71.550 78.630 1.160 1.00 0.00 SEGB C +ATOM 2042 H1' DT B 65 72.620 78.760 0.960 1.00 0.00 SEGB H +ATOM 2043 N1 DT B 65 71.160 77.190 1.020 1.00 0.00 SEGB N +ATOM 2044 C6 DT B 65 69.830 76.820 1.040 1.00 0.00 SEGB C +ATOM 2045 H6 DT B 65 69.080 77.580 1.150 1.00 0.00 SEGB H +ATOM 2046 C5 DT B 65 69.470 75.520 0.950 1.00 0.00 SEGB C +ATOM 2047 C7 DT B 65 68.000 75.140 0.960 1.00 0.00 SEGB C +ATOM 2048 H71 DT B 65 67.770 74.620 0.030 1.00 0.00 SEGB H +ATOM 2049 H72 DT B 65 67.800 74.470 1.790 1.00 0.00 SEGB H +ATOM 2050 H73 DT B 65 67.370 76.020 1.050 1.00 0.00 SEGB H +ATOM 2051 C4 DT B 65 70.470 74.470 0.850 1.00 0.00 SEGB C +ATOM 2052 O4 DT B 65 70.240 73.270 0.770 1.00 0.00 SEGB O +ATOM 2053 N3 DT B 65 71.780 74.910 0.830 1.00 0.00 SEGB N +ATOM 2054 H3 DT B 65 72.500 74.210 0.800 1.00 0.00 SEGB H +ATOM 2055 C2 DT B 65 72.170 76.230 0.880 1.00 0.00 SEGB C +ATOM 2056 O2 DT B 65 73.360 76.500 0.730 1.00 0.00 SEGB O +ATOM 2057 C3' DT B 65 70.790 80.900 1.060 1.00 0.00 SEGB C +ATOM 2058 H3' DT B 65 69.890 81.490 0.850 1.00 0.00 SEGB H +ATOM 2059 C2' DT B 65 70.760 79.590 0.280 1.00 0.00 SEGB C +ATOM 2060 H2'1 DT B 65 69.720 79.290 0.150 1.00 0.00 SEGB H +ATOM 2061 H2'2 DT B 65 71.210 79.690 -0.710 1.00 0.00 SEGB H +ATOM 2062 O3' DT B 65 71.940 81.690 0.860 1.00 0.00 SEGB O +ATOM 2063 P DC B 66 72.390 82.240 -0.580 1.00 0.00 SEGB P +ATOM 2064 O1P DC B 66 73.090 83.530 -0.360 1.00 0.00 SEGB O +ATOM 2065 O2P DC B 66 71.250 82.170 -1.510 1.00 0.00 SEGB O +ATOM 2066 O5' DC B 66 73.460 81.130 -1.000 1.00 0.00 SEGB O +ATOM 2067 C5' DC B 66 74.620 80.900 -0.220 1.00 0.00 SEGB C +ATOM 2068 H5'1 DC B 66 74.330 80.460 0.740 1.00 0.00 SEGB H +ATOM 2069 H5'2 DC B 66 75.110 81.850 -0.030 1.00 0.00 SEGB H +ATOM 2070 C4' DC B 66 75.630 79.980 -0.900 1.00 0.00 SEGB C +ATOM 2071 H4' DC B 66 76.530 79.930 -0.280 1.00 0.00 SEGB H +ATOM 2072 O4' DC B 66 75.090 78.670 -1.040 1.00 0.00 SEGB O +ATOM 2073 C1' DC B 66 75.080 78.300 -2.400 1.00 0.00 SEGB C +ATOM 2074 H1' DC B 66 75.990 77.710 -2.610 1.00 0.00 SEGB H +ATOM 2075 N1 DC B 66 73.850 77.490 -2.630 1.00 0.00 SEGB N +ATOM 2076 C6 DC B 66 72.610 78.040 -2.440 1.00 0.00 SEGB C +ATOM 2077 H6 DC B 66 72.530 79.100 -2.260 1.00 0.00 SEGB H +ATOM 2078 C5 DC B 66 71.510 77.250 -2.430 1.00 0.00 SEGB C +ATOM 2079 H5 DC B 66 70.530 77.680 -2.260 1.00 0.00 SEGB H +ATOM 2080 C4 DC B 66 71.700 75.850 -2.620 1.00 0.00 SEGB C +ATOM 2081 N4 DC B 66 70.690 75.030 -2.600 1.00 0.00 SEGB N +ATOM 2082 H41 DC B 66 70.890 74.040 -2.690 1.00 0.00 SEGB H +ATOM 2083 H42 DC B 66 69.770 75.380 -2.440 1.00 0.00 SEGB H +ATOM 2084 N3 DC B 66 72.870 75.310 -2.870 1.00 0.00 SEGB N +ATOM 2085 C2 DC B 66 73.960 76.110 -2.860 1.00 0.00 SEGB C +ATOM 2086 O2 DC B 66 75.050 75.550 -3.010 1.00 0.00 SEGB O +ATOM 2087 C3' DC B 66 76.020 80.480 -2.300 1.00 0.00 SEGB C +ATOM 2088 H3' DC B 66 75.770 81.540 -2.420 1.00 0.00 SEGB H +ATOM 2089 C2' DC B 66 75.160 79.600 -3.210 1.00 0.00 SEGB C +ATOM 2090 H2'1 DC B 66 74.180 80.060 -3.330 1.00 0.00 SEGB H +ATOM 2091 H2'2 DC B 66 75.630 79.450 -4.180 1.00 0.00 SEGB H +ATOM 2092 O3' DC B 66 77.390 80.240 -2.560 1.00 0.00 SEGB O +ATOM 2093 H3T DC B 66 77.750 81.010 -3.070 1.00 0.00 SEGB H +ATOM 2094 Ca2 Ca2 I 67 115.500 125.110 8.780 1.00 0.00 SEGI C +ATOM 2095 Ca2 Ca2 I 68 118.720 114.210 35.750 1.00 0.00 SEGI C +ATOM 2096 Ca2 Ca2 I 69 118.550 114.250 73.110 1.00 0.00 SEGI C +ATOM 2097 Ca2 Ca2 I 70 117.090 114.090 84.180 1.00 0.00 SEGI C +ATOM 2098 Ca2 Ca2 I 71 122.510 130.730 81.520 1.00 0.00 SEGI C +ATOM 2099 Ca2 Ca2 I 72 113.610 132.420 49.870 1.00 0.00 SEGI C +ATOM 2100 Ca2 Ca2 I 73 112.180 2.450 1.350 1.00 0.00 SEGI C +ATOM 2101 Ca2 Ca2 I 74 114.430 4.390 11.690 1.00 0.00 SEGI C +ATOM 2102 Ca2 Ca2 I 75 118.510 18.060 2.950 1.00 0.00 SEGI C +ATOM 2103 Ca2 Ca2 I 76 113.620 8.010 60.130 1.00 0.00 SEGI C +ATOM 2104 Ca2 Ca2 I 77 119.530 24.530 78.100 1.00 0.00 SEGI C +ATOM 2105 Ca2 Ca2 I 78 126.430 45.640 23.400 1.00 0.00 SEGI C +ATOM 2106 Ca2 Ca2 I 79 123.480 49.180 59.480 1.00 0.00 SEGI C +ATOM 2107 Ca2 Ca2 I 80 122.070 70.930 24.740 1.00 0.00 SEGI C +ATOM 2108 Ca2 Ca2 I 81 111.660 61.390 56.380 1.00 0.00 SEGI C +ATOM 2109 Ca2 Ca2 I 82 120.330 76.080 60.260 1.00 0.00 SEGI C +ATOM 2110 Ca2 Ca2 I 83 119.220 63.560 97.450 1.00 0.00 SEGI C +ATOM 2111 Ca2 Ca2 I 84 124.280 85.860 28.620 1.00 0.00 SEGI C +ATOM 2112 Ca2 Ca2 I 85 116.100 93.220 26.880 1.00 0.00 SEGI C +ATOM 2113 Ca2 Ca2 I 86 107.370 87.590 51.180 1.00 0.00 SEGI C +ATOM 2114 Ca2 Ca2 I 87 125.550 92.960 60.470 1.00 0.00 SEGI C +ATOM 2115 Ca2 Ca2 I 88 125.300 87.840 70.690 1.00 0.00 SEGI C +ATOM 2116 Ca2 Ca2 I 89 46.670 12.060 0.260 1.00 0.00 SEGI C +ATOM 2117 Ca2 Ca2 I 90 110.670 103.630 8.790 1.00 0.00 SEGI C +ATOM 2118 Ca2 Ca2 I 91 109.360 102.220 36.050 1.00 0.00 SEGI C +ATOM 2119 Ca2 Ca2 I 92 110.160 105.740 59.790 1.00 0.00 SEGI C +ATOM 2120 Ca2 Ca2 I 93 122.550 99.840 98.730 1.00 0.00 SEGI C +ATOM 2121 Ca2 Ca2 I 94 113.360 98.690 96.560 1.00 0.00 SEGI C +ATOM 2122 Ca2 Ca2 I 95 120.680 109.100 93.450 1.00 0.00 SEGI C +ATOM 2123 Ca2 Ca2 I 96 139.450 114.270 88.590 1.00 0.00 SEGI C +ATOM 2124 Ca2 Ca2 I 97 134.860 143.550 0.330 1.00 0.00 SEGI C +ATOM 2125 Ca2 Ca2 I 98 137.070 130.250 46.560 1.00 0.00 SEGI C +ATOM 2126 Ca2 Ca2 I 99 134.670 142.470 73.420 1.00 0.00 SEGI C +ATOM 2127 Ca2 Ca2 I 100 136.330 139.530 94.280 1.00 0.00 SEGI C +ATOM 2128 Ca2 Ca2 I 101 142.440 4.570 9.770 1.00 0.00 SEGI C +ATOM 2129 Ca2 Ca2 I 102 142.040 10.770 86.110 1.00 0.00 SEGI C +ATOM 2130 Ca2 Ca2 I 103 139.590 16.700 97.690 1.00 0.00 SEGI C +ATOM 2131 Ca2 Ca2 I 104 136.790 34.360 4.460 1.00 0.00 SEGI C +ATOM 2132 Ca2 Ca2 I 105 137.530 23.850 37.340 1.00 0.00 SEGI C +ATOM 2133 Ca2 Ca2 I 106 141.720 30.820 70.510 1.00 0.00 SEGI C +ATOM 2134 Ca2 Ca2 I 107 136.990 44.560 23.510 1.00 0.00 SEGI C +ATOM 2135 Ca2 Ca2 I 108 132.990 68.060 3.500 1.00 0.00 SEGI C +ATOM 2136 Ca2 Ca2 I 109 140.710 60.410 67.790 1.00 0.00 SEGI C +ATOM 2137 Ca2 Ca2 I 110 142.950 66.060 71.640 1.00 0.00 SEGI C +ATOM 2138 Ca2 Ca2 I 111 139.670 72.200 73.380 1.00 0.00 SEGI C +ATOM 2139 Ca2 Ca2 I 112 137.000 60.140 92.160 1.00 0.00 SEGI C +ATOM 2140 Ca2 Ca2 I 113 140.230 108.470 51.080 1.00 0.00 SEGI C +ATOM 2141 Ca2 Ca2 I 114 15.750 121.000 10.130 1.00 0.00 SEGI C +ATOM 2142 Ca2 Ca2 I 115 8.370 125.620 32.090 1.00 0.00 SEGI C +ATOM 2143 Ca2 Ca2 I 116 16.070 117.450 28.910 1.00 0.00 SEGI C +ATOM 2144 Ca2 Ca2 I 117 2.630 117.010 55.340 1.00 0.00 SEGI C +ATOM 2145 Ca2 Ca2 I 118 6.340 127.410 58.820 1.00 0.00 SEGI C +ATOM 2146 Ca2 Ca2 I 119 4.190 127.100 80.370 1.00 0.00 SEGI C +ATOM 2147 Ca2 Ca2 I 120 6.180 111.500 88.130 1.00 0.00 SEGI C +ATOM 2148 Ca2 Ca2 I 121 74.990 55.630 0.320 1.00 0.00 SEGI C +ATOM 2149 Ca2 Ca2 I 122 1.730 133.440 34.510 1.00 0.00 SEGI C +ATOM 2150 Ca2 Ca2 I 123 16.640 137.640 46.900 1.00 0.00 SEGI C +ATOM 2151 Ca2 Ca2 I 124 4.270 135.810 74.040 1.00 0.00 SEGI C +ATOM 2152 Ca2 Ca2 I 125 79.890 76.800 102.570 1.00 0.00 SEGI C +ATOM 2153 Ca2 Ca2 I 126 14.810 11.900 40.570 1.00 0.00 SEGI C +ATOM 2154 Ca2 Ca2 I 127 13.130 35.760 26.810 1.00 0.00 SEGI C +ATOM 2155 Ca2 Ca2 I 128 13.630 24.880 26.880 1.00 0.00 SEGI C +ATOM 2156 Ca2 Ca2 I 129 4.430 22.430 63.890 1.00 0.00 SEGI C +ATOM 2157 Ca2 Ca2 I 130 11.940 33.850 70.770 1.00 0.00 SEGI C +ATOM 2158 Ca2 Ca2 I 131 2.390 30.150 95.330 1.00 0.00 SEGI C +ATOM 2159 Ca2 Ca2 I 132 13.710 46.250 27.110 1.00 0.00 SEGI C +ATOM 2160 Ca2 Ca2 I 133 18.640 72.520 15.560 1.00 0.00 SEGI C +ATOM 2161 Ca2 Ca2 I 134 9.730 63.530 23.220 1.00 0.00 SEGI C +ATOM 2162 Ca2 Ca2 I 135 20.000 60.370 51.280 1.00 0.00 SEGI C +ATOM 2163 Ca2 Ca2 I 136 9.850 66.720 47.210 1.00 0.00 SEGI C +ATOM 2164 Ca2 Ca2 I 137 1.990 66.010 102.980 1.00 0.00 SEGI C +ATOM 2165 Ca2 Ca2 I 138 18.190 83.420 61.560 1.00 0.00 SEGI C +ATOM 2166 Ca2 Ca2 I 139 11.760 84.890 75.410 1.00 0.00 SEGI C +ATOM 2167 Ca2 Ca2 I 140 0.810 104.730 6.680 1.00 0.00 SEGI C +ATOM 2168 Ca2 Ca2 I 141 18.790 97.580 50.590 1.00 0.00 SEGI C +ATOM 2169 Ca2 Ca2 I 142 10.590 101.730 58.210 1.00 0.00 SEGI C +ATOM 2170 Ca2 Ca2 I 143 4.670 100.510 77.890 1.00 0.00 SEGI C +ATOM 2171 Ca2 Ca2 I 144 33.390 126.150 8.190 1.00 0.00 SEGI C +ATOM 2172 Ca2 Ca2 I 145 38.450 115.610 33.750 1.00 0.00 SEGI C +ATOM 2173 Ca2 Ca2 I 146 33.120 117.230 53.260 1.00 0.00 SEGI C +ATOM 2174 Ca2 Ca2 I 147 20.470 138.440 3.130 1.00 0.00 SEGI C +ATOM 2175 Ca2 Ca2 I 148 29.800 141.880 77.190 1.00 0.00 SEGI C +ATOM 2176 Ca2 Ca2 I 149 27.940 135.220 97.890 1.00 0.00 SEGI C +ATOM 2177 Ca2 Ca2 I 150 26.670 2.700 0.170 1.00 0.00 SEGI C +ATOM 2178 Ca2 Ca2 I 151 33.860 10.540 18.230 1.00 0.00 SEGI C +ATOM 2179 Ca2 Ca2 I 152 30.400 17.770 77.580 1.00 0.00 SEGI C +ATOM 2180 Ca2 Ca2 I 153 25.040 26.900 21.700 1.00 0.00 SEGI C +ATOM 2181 Ca2 Ca2 I 154 25.870 41.810 59.610 1.00 0.00 SEGI C +ATOM 2182 Ca2 Ca2 I 155 39.260 48.290 79.440 1.00 0.00 SEGI C +ATOM 2183 Ca2 Ca2 I 156 34.850 49.890 91.050 1.00 0.00 SEGI C +ATOM 2184 Ca2 Ca2 I 157 30.280 74.800 14.690 1.00 0.00 SEGI C +ATOM 2185 Ca2 Ca2 I 158 24.520 72.410 0.370 1.00 0.00 SEGI C +ATOM 2186 Ca2 Ca2 I 159 33.740 64.250 95.300 1.00 0.00 SEGI C +ATOM 2187 Ca2 Ca2 I 160 34.520 82.500 43.930 1.00 0.00 SEGI C +ATOM 2188 Ca2 Ca2 I 161 22.930 80.220 70.980 1.00 0.00 SEGI C +ATOM 2189 Ca2 Ca2 I 162 38.110 88.790 63.190 1.00 0.00 SEGI C +ATOM 2190 Ca2 Ca2 I 163 33.490 83.430 102.990 1.00 0.00 SEGI C +ATOM 2191 Ca2 Ca2 I 164 93.940 4.530 3.940 1.00 0.00 SEGI C +ATOM 2192 Ca2 Ca2 I 165 26.400 97.330 78.930 1.00 0.00 SEGI C +ATOM 2193 Ca2 Ca2 I 166 36.660 95.520 84.760 1.00 0.00 SEGI C +ATOM 2194 Ca2 Ca2 I 167 45.020 123.820 35.630 1.00 0.00 SEGI C +ATOM 2195 Ca2 Ca2 I 168 39.240 111.600 54.670 1.00 0.00 SEGI C +ATOM 2196 Ca2 Ca2 I 169 43.360 116.580 46.330 1.00 0.00 SEGI C +ATOM 2197 Ca2 Ca2 I 170 51.690 123.690 99.480 1.00 0.00 SEGI C +ATOM 2198 Ca2 Ca2 I 171 37.820 125.840 97.320 1.00 0.00 SEGI C +ATOM 2199 Ca2 Ca2 I 172 55.130 128.710 7.880 1.00 0.00 SEGI C +ATOM 2200 Ca2 Ca2 I 173 57.270 142.890 33.530 1.00 0.00 SEGI C +ATOM 2201 Ca2 Ca2 I 174 39.300 142.540 48.170 1.00 0.00 SEGI C +ATOM 2202 Ca2 Ca2 I 175 44.220 139.630 78.970 1.00 0.00 SEGI C +ATOM 2203 Ca2 Ca2 I 176 43.720 18.830 21.640 1.00 0.00 SEGI C +ATOM 2204 Ca2 Ca2 I 177 51.460 11.590 48.240 1.00 0.00 SEGI C +ATOM 2205 Ca2 Ca2 I 178 53.950 18.960 78.840 1.00 0.00 SEGI C +ATOM 2206 Ca2 Ca2 I 179 54.000 12.710 83.050 1.00 0.00 SEGI C +ATOM 2207 Ca2 Ca2 I 180 49.200 36.240 6.290 1.00 0.00 SEGI C +ATOM 2208 Ca2 Ca2 I 181 40.220 32.290 75.010 1.00 0.00 SEGI C +ATOM 2209 Ca2 Ca2 I 182 48.770 44.910 23.090 1.00 0.00 SEGI C +ATOM 2210 Ca2 Ca2 I 183 42.880 45.410 34.680 1.00 0.00 SEGI C +ATOM 2211 Ca2 Ca2 I 184 41.500 46.720 48.180 1.00 0.00 SEGI C +ATOM 2212 Ca2 Ca2 I 185 51.460 52.340 99.520 1.00 0.00 SEGI C +ATOM 2213 Ca2 Ca2 I 186 49.500 58.670 15.110 1.00 0.00 SEGI C +ATOM 2214 Ca2 Ca2 I 187 54.390 63.260 43.460 1.00 0.00 SEGI C +ATOM 2215 Ca2 Ca2 I 188 54.800 90.850 24.700 1.00 0.00 SEGI C +ATOM 2216 Ca2 Ca2 I 189 47.480 105.420 12.920 1.00 0.00 SEGI C +ATOM 2217 Ca2 Ca2 I 190 40.220 109.170 91.800 1.00 0.00 SEGI C +ATOM 2218 Ca2 Ca2 I 191 112.440 35.580 2.090 1.00 0.00 SEGI C +ATOM 2219 Ca2 Ca2 I 192 71.730 121.120 10.200 1.00 0.00 SEGI C +ATOM 2220 Ca2 Ca2 I 193 63.820 124.610 6.080 1.00 0.00 SEGI C +ATOM 2221 Ca2 Ca2 I 194 71.640 127.240 63.800 1.00 0.00 SEGI C +ATOM 2222 Ca2 Ca2 I 195 57.680 141.020 8.690 1.00 0.00 SEGI C +ATOM 2223 Ca2 Ca2 I 196 60.190 144.000 89.230 1.00 0.00 SEGI C +ATOM 2224 Ca2 Ca2 I 197 65.780 4.060 51.010 1.00 0.00 SEGI C +ATOM 2225 Ca2 Ca2 I 198 72.150 13.290 46.810 1.00 0.00 SEGI C +ATOM 2226 Ca2 Ca2 I 199 65.290 18.590 68.030 1.00 0.00 SEGI C +ATOM 2227 Ca2 Ca2 I 200 69.710 8.890 82.770 1.00 0.00 SEGI C +ATOM 2228 Ca2 Ca2 I 201 68.590 5.370 102.950 1.00 0.00 SEGI C +ATOM 2229 Ca2 Ca2 I 202 62.500 22.340 88.030 1.00 0.00 SEGI C +ATOM 2230 Ca2 Ca2 I 203 58.570 41.770 48.380 1.00 0.00 SEGI C +ATOM 2231 Ca2 Ca2 I 204 69.080 42.120 47.090 1.00 0.00 SEGI C +ATOM 2232 Ca2 Ca2 I 205 68.100 51.340 93.780 1.00 0.00 SEGI C +ATOM 2233 Ca2 Ca2 I 206 61.460 70.930 11.490 1.00 0.00 SEGI C +ATOM 2234 Ca2 Ca2 I 207 58.630 66.000 20.270 1.00 0.00 SEGI C +ATOM 2235 Ca2 Ca2 I 208 61.170 61.470 47.150 1.00 0.00 SEGI C +ATOM 2236 Ca2 Ca2 I 209 72.880 67.430 69.230 1.00 0.00 SEGI C +ATOM 2237 Ca2 Ca2 I 210 57.700 62.930 73.950 1.00 0.00 SEGI C +ATOM 2238 Ca2 Ca2 I 211 67.380 81.530 20.670 1.00 0.00 SEGI C +ATOM 2239 Ca2 Ca2 I 212 69.180 80.970 64.320 1.00 0.00 SEGI C +ATOM 2240 Ca2 Ca2 I 213 72.340 104.880 16.880 1.00 0.00 SEGI C +ATOM 2241 Ca2 Ca2 I 214 76.470 125.650 30.300 1.00 0.00 SEGI C +ATOM 2242 Ca2 Ca2 I 215 88.680 110.590 32.390 1.00 0.00 SEGI C +ATOM 2243 Ca2 Ca2 I 216 78.040 140.170 49.600 1.00 0.00 SEGI C +ATOM 2244 Ca2 Ca2 I 217 82.610 142.030 39.860 1.00 0.00 SEGI C +ATOM 2245 Ca2 Ca2 I 218 83.210 7.850 26.970 1.00 0.00 SEGI C +ATOM 2246 Ca2 Ca2 I 219 93.990 2.860 44.740 1.00 0.00 SEGI C +ATOM 2247 Ca2 Ca2 I 220 91.610 1.880 59.180 1.00 0.00 SEGI C +ATOM 2248 Ca2 Ca2 I 221 78.440 31.620 6.890 1.00 0.00 SEGI C +ATOM 2249 Ca2 Ca2 I 222 85.070 34.820 81.450 1.00 0.00 SEGI C +ATOM 2250 Ca2 Ca2 I 223 76.260 32.150 102.310 1.00 0.00 SEGI C +ATOM 2251 Ca2 Ca2 I 224 82.440 52.580 39.890 1.00 0.00 SEGI C +ATOM 2252 Ca2 Ca2 I 225 83.310 55.970 86.300 1.00 0.00 SEGI C +ATOM 2253 Ca2 Ca2 I 226 76.960 66.120 25.990 1.00 0.00 SEGI C +ATOM 2254 Ca2 Ca2 I 227 78.020 66.330 38.990 1.00 0.00 SEGI C +ATOM 2255 Ca2 Ca2 I 228 89.740 64.450 57.340 1.00 0.00 SEGI C +ATOM 2256 Ca2 Ca2 I 229 81.230 68.050 73.130 1.00 0.00 SEGI C +ATOM 2257 Ca2 Ca2 I 230 83.650 75.600 67.750 1.00 0.00 SEGI C +ATOM 2258 Ca2 Ca2 I 231 84.200 74.450 15.830 1.00 0.00 SEGI C +ATOM 2259 Ca2 Ca2 I 232 76.500 89.620 29.960 1.00 0.00 SEGI C +ATOM 2260 Ca2 Ca2 I 233 89.430 98.340 45.100 1.00 0.00 SEGI C +ATOM 2261 Ca2 Ca2 I 234 88.460 105.950 85.610 1.00 0.00 SEGI C +ATOM 2262 Ca2 Ca2 I 235 85.190 95.030 97.490 1.00 0.00 SEGI C +ATOM 2263 Ca2 Ca2 I 236 108.470 124.430 47.000 1.00 0.00 SEGI C +ATOM 2264 Ca2 Ca2 I 237 93.310 121.730 42.320 1.00 0.00 SEGI C +ATOM 2265 Ca2 Ca2 I 238 102.960 123.900 36.470 1.00 0.00 SEGI C +ATOM 2266 Ca2 Ca2 I 239 96.000 112.820 85.130 1.00 0.00 SEGI C +ATOM 2267 Ca2 Ca2 I 240 105.580 129.490 78.310 1.00 0.00 SEGI C +ATOM 2268 Ca2 Ca2 I 241 97.180 126.970 1.010 1.00 0.00 SEGI C +ATOM 2269 Ca2 Ca2 I 242 96.340 140.560 49.310 1.00 0.00 SEGI C +ATOM 2270 Ca2 Ca2 I 243 109.020 17.370 27.860 1.00 0.00 SEGI C +ATOM 2271 Ca2 Ca2 I 244 94.550 5.630 27.020 1.00 0.00 SEGI C +ATOM 2272 Ca2 Ca2 I 245 94.760 15.680 61.870 1.00 0.00 SEGI C +ATOM 2273 Ca2 Ca2 I 246 103.580 5.450 68.820 1.00 0.00 SEGI C +ATOM 2274 Ca2 Ca2 I 247 101.750 8.430 77.980 1.00 0.00 SEGI C +ATOM 2275 Ca2 Ca2 I 248 97.930 23.710 27.250 1.00 0.00 SEGI C +ATOM 2276 Ca2 Ca2 I 249 95.420 29.570 45.960 1.00 0.00 SEGI C +ATOM 2277 Ca2 Ca2 I 250 96.230 45.280 17.560 1.00 0.00 SEGI C +ATOM 2278 Ca2 Ca2 I 251 108.970 52.080 27.360 1.00 0.00 SEGI C +ATOM 2279 Ca2 Ca2 I 252 100.920 51.920 58.330 1.00 0.00 SEGI C +ATOM 2280 Ca2 Ca2 I 253 95.760 51.710 82.220 1.00 0.00 SEGI C +ATOM 2281 Ca2 Ca2 I 254 103.130 46.000 89.530 1.00 0.00 SEGI C +ATOM 2282 Ca2 Ca2 I 255 104.780 71.650 91.770 1.00 0.00 SEGI C +ATOM 2283 Ca2 Ca2 I 256 100.470 90.550 95.310 1.00 0.00 SEGI C +ATOM 2284 Ca2 Ca2 I 257 101.410 95.490 17.530 1.00 0.00 SEGI C +ATOM 2285 Ca2 Ca2 I 258 102.750 100.640 78.620 1.00 0.00 SEGI C +ATOM 2286 CXY CXY I 259 123.410 125.910 7.780 1.00 0.00 SEGI C +ATOM 2287 CXY CXY I 260 120.030 144.640 7.140 1.00 0.00 SEGI C +ATOM 2288 CXY CXY I 261 113.790 142.770 1.030 1.00 0.00 SEGI C +ATOM 2289 CXY CXY I 262 124.280 143.350 32.750 1.00 0.00 SEGI C +ATOM 2290 CXY CXY I 263 115.090 138.230 43.860 1.00 0.00 SEGI C +ATOM 2291 CXY CXY I 264 126.460 129.320 42.690 1.00 0.00 SEGI C +ATOM 2292 CXY CXY I 265 120.550 144.500 68.680 1.00 0.00 SEGI C +ATOM 2293 CXY CXY I 266 121.420 143.350 83.840 1.00 0.00 SEGI C +ATOM 2294 CXY CXY I 267 47.220 72.030 1.850 1.00 0.00 SEGI C +ATOM 2295 CXY CXY I 268 121.750 13.440 12.980 1.00 0.00 SEGI C +ATOM 2296 CXY CXY I 269 118.630 18.020 37.820 1.00 0.00 SEGI C +ATOM 2297 CXY CXY I 270 110.920 10.180 67.330 1.00 0.00 SEGI C +ATOM 2298 CXY CXY I 271 127.850 8.820 72.500 1.00 0.00 SEGI C +ATOM 2299 CXY CXY I 272 111.200 5.010 91.300 1.00 0.00 SEGI C +ATOM 2300 CXY CXY I 273 118.200 8.540 95.330 1.00 0.00 SEGI C +ATOM 2301 CXY CXY I 274 115.190 26.780 1.570 1.00 0.00 SEGI C +ATOM 2302 CXY CXY I 275 122.240 28.120 34.150 1.00 0.00 SEGI C +ATOM 2303 CXY CXY I 276 110.360 29.720 35.240 1.00 0.00 SEGI C +ATOM 2304 CXY CXY I 277 114.110 31.880 55.140 1.00 0.00 SEGI C +ATOM 2305 CXY CXY I 278 112.500 22.120 72.870 1.00 0.00 SEGI C +ATOM 2306 CXY CXY I 279 48.690 107.240 1.530 1.00 0.00 SEGI C +ATOM 2307 CXY CXY I 280 122.530 51.160 13.560 1.00 0.00 SEGI C +ATOM 2308 CXY CXY I 281 113.360 52.730 16.990 1.00 0.00 SEGI C +ATOM 2309 CXY CXY I 282 124.670 53.530 32.330 1.00 0.00 SEGI C +ATOM 2310 CXY CXY I 283 116.470 56.190 28.750 1.00 0.00 SEGI C +ATOM 2311 CXY CXY I 284 117.840 43.240 40.770 1.00 0.00 SEGI C +ATOM 2312 CXY CXY I 285 118.120 48.850 68.880 1.00 0.00 SEGI C +ATOM 2313 CXY CXY I 286 118.270 51.180 56.190 1.00 0.00 SEGI C +ATOM 2314 CXY CXY I 287 125.970 39.660 88.330 1.00 0.00 SEGI C +ATOM 2315 CXY CXY I 288 119.440 39.030 81.590 1.00 0.00 SEGI C +ATOM 2316 CXY CXY I 289 118.720 73.860 33.570 1.00 0.00 SEGI C +ATOM 2317 CXY CXY I 290 123.600 68.810 34.910 1.00 0.00 SEGI C +ATOM 2318 CXY CXY I 291 115.490 58.720 56.580 1.00 0.00 SEGI C +ATOM 2319 CXY CXY I 292 122.970 66.760 71.720 1.00 0.00 SEGI C +ATOM 2320 CXY CXY I 293 117.580 57.960 88.120 1.00 0.00 SEGI C +ATOM 2321 CXY CXY I 294 125.620 66.870 97.540 1.00 0.00 SEGI C +ATOM 2322 CXY CXY I 295 127.960 79.550 15.530 1.00 0.00 SEGI C +ATOM 2323 CXY CXY I 296 114.140 82.030 73.140 1.00 0.00 SEGI C +ATOM 2324 CXY CXY I 297 116.340 85.020 66.080 1.00 0.00 SEGI C +ATOM 2325 CXY CXY I 298 121.380 87.110 99.710 1.00 0.00 SEGI C +ATOM 2326 CXY CXY I 299 115.080 91.300 98.780 1.00 0.00 SEGI C +ATOM 2327 CXY CXY I 300 112.900 108.850 12.480 1.00 0.00 SEGI C +ATOM 2328 CXY CXY I 301 119.400 101.260 28.250 1.00 0.00 SEGI C +ATOM 2329 CXY CXY I 302 111.510 107.340 55.630 1.00 0.00 SEGI C +ATOM 2330 CXY CXY I 303 121.700 102.110 60.380 1.00 0.00 SEGI C +ATOM 2331 CXY CXY I 304 134.170 121.360 4.640 1.00 0.00 SEGI C +ATOM 2332 CXY CXY I 305 140.600 119.580 57.120 1.00 0.00 SEGI C +ATOM 2333 CXY CXY I 306 127.520 126.110 86.920 1.00 0.00 SEGI C +ATOM 2334 CXY CXY I 307 128.090 126.550 102.020 1.00 0.00 SEGI C +ATOM 2335 CXY CXY I 308 129.140 140.570 6.530 1.00 0.00 SEGI C +ATOM 2336 CXY CXY I 309 136.710 142.000 29.660 1.00 0.00 SEGI C +ATOM 2337 CXY CXY I 310 139.850 140.990 19.690 1.00 0.00 SEGI C +ATOM 2338 CXY CXY I 311 131.000 138.740 46.630 1.00 0.00 SEGI C +ATOM 2339 CXY CXY I 312 1.290 142.340 53.640 1.00 0.00 SEGI C +ATOM 2340 CXY CXY I 313 137.320 143.100 88.720 1.00 0.00 SEGI C +ATOM 2341 CXY CXY I 314 127.750 8.710 7.940 1.00 0.00 SEGI C +ATOM 2342 CXY CXY I 315 142.550 16.730 24.120 1.00 0.00 SEGI C +ATOM 2343 CXY CXY I 316 142.120 13.370 34.750 1.00 0.00 SEGI C +ATOM 2344 CXY CXY I 317 145.400 6.460 57.820 1.00 0.00 SEGI C +ATOM 2345 CXY CXY I 318 130.360 3.350 63.260 1.00 0.00 SEGI C +ATOM 2346 CXY CXY I 319 141.670 1.980 84.880 1.00 0.00 SEGI C +ATOM 2347 CXY CXY I 320 143.380 11.000 92.950 1.00 0.00 SEGI C +ATOM 2348 CXY CXY I 321 135.270 18.890 102.810 1.00 0.00 SEGI C +ATOM 2349 CXY CXY I 322 141.270 32.630 31.960 1.00 0.00 SEGI C +ATOM 2350 CXY CXY I 323 128.040 36.050 36.710 1.00 0.00 SEGI C +ATOM 2351 CXY CXY I 324 129.090 32.590 64.950 1.00 0.00 SEGI C +ATOM 2352 CXY CXY I 325 137.930 19.320 78.510 1.00 0.00 SEGI C +ATOM 2353 CXY CXY I 326 144.900 24.300 95.230 1.00 0.00 SEGI C +ATOM 2354 CXY CXY I 327 136.790 52.180 10.280 1.00 0.00 SEGI C +ATOM 2355 CXY CXY I 328 134.500 42.850 26.710 1.00 0.00 SEGI C +ATOM 2356 CXY CXY I 329 143.480 47.920 28.010 1.00 0.00 SEGI C +ATOM 2357 CXY CXY I 330 138.490 41.000 46.460 1.00 0.00 SEGI C +ATOM 2358 CXY CXY I 331 145.700 55.680 67.430 1.00 0.00 SEGI C +ATOM 2359 CXY CXY I 332 128.540 51.290 95.310 1.00 0.00 SEGI C +ATOM 2360 CXY CXY I 333 130.700 71.860 17.490 1.00 0.00 SEGI C +ATOM 2361 CXY CXY I 334 131.710 58.990 25.150 1.00 0.00 SEGI C +ATOM 2362 CXY CXY I 335 132.850 64.800 87.770 1.00 0.00 SEGI C +ATOM 2363 CXY CXY I 336 55.850 3.290 3.290 1.00 0.00 SEGI C +ATOM 2364 CXY CXY I 337 140.860 88.890 51.640 1.00 0.00 SEGI C +ATOM 2365 CXY CXY I 338 143.660 93.250 77.270 1.00 0.00 SEGI C +ATOM 2366 CXY CXY I 339 142.050 108.210 3.510 1.00 0.00 SEGI C +ATOM 2367 CXY CXY I 340 136.610 104.730 50.600 1.00 0.00 SEGI C +ATOM 2368 CXY CXY I 341 136.200 102.970 101.460 1.00 0.00 SEGI C +ATOM 2369 CXY CXY I 342 8.440 112.120 17.830 1.00 0.00 SEGI C +ATOM 2370 CXY CXY I 343 12.720 126.770 25.000 1.00 0.00 SEGI C +ATOM 2371 CXY CXY I 344 0.710 115.990 43.950 1.00 0.00 SEGI C +ATOM 2372 CXY CXY I 345 14.170 112.030 56.160 1.00 0.00 SEGI C +ATOM 2373 CXY CXY I 346 7.950 111.660 92.150 1.00 0.00 SEGI C +ATOM 2374 CXY CXY I 347 14.650 115.650 87.660 1.00 0.00 SEGI C +ATOM 2375 CXY CXY I 348 10.020 120.120 90.540 1.00 0.00 SEGI C +ATOM 2376 CXY CXY I 349 75.760 46.560 1.290 1.00 0.00 SEGI C +ATOM 2377 CXY CXY I 350 9.110 126.290 95.370 1.00 0.00 SEGI C +ATOM 2378 CXY CXY I 351 16.690 129.560 7.610 1.00 0.00 SEGI C +ATOM 2379 CXY CXY I 352 0.400 144.670 18.100 1.00 0.00 SEGI C +ATOM 2380 CXY CXY I 353 12.970 143.940 18.500 1.00 0.00 SEGI C +ATOM 2381 CXY CXY I 354 5.850 7.530 34.990 1.00 0.00 SEGI C +ATOM 2382 CXY CXY I 355 8.050 15.550 39.360 1.00 0.00 SEGI C +ATOM 2383 CXY CXY I 356 3.460 12.890 60.970 1.00 0.00 SEGI C +ATOM 2384 CXY CXY I 357 13.390 19.310 83.770 1.00 0.00 SEGI C +ATOM 2385 CXY CXY I 358 5.980 4.290 79.750 1.00 0.00 SEGI C +ATOM 2386 CXY CXY I 359 10.460 30.910 18.220 1.00 0.00 SEGI C +ATOM 2387 CXY CXY I 360 13.420 37.430 42.370 1.00 0.00 SEGI C +ATOM 2388 CXY CXY I 361 4.030 32.220 66.600 1.00 0.00 SEGI C +ATOM 2389 CXY CXY I 362 15.970 21.210 98.120 1.00 0.00 SEGI C +ATOM 2390 CXY CXY I 363 12.780 53.870 36.800 1.00 0.00 SEGI C +ATOM 2391 CXY CXY I 364 13.100 56.160 80.120 1.00 0.00 SEGI C +ATOM 2392 CXY CXY I 365 18.890 50.500 81.990 1.00 0.00 SEGI C +ATOM 2393 CXY CXY I 366 13.740 46.010 73.810 1.00 0.00 SEGI C +ATOM 2394 CXY CXY I 367 9.490 65.380 8.560 1.00 0.00 SEGI C +ATOM 2395 CXY CXY I 368 13.640 72.050 17.350 1.00 0.00 SEGI C +ATOM 2396 CXY CXY I 369 19.830 64.040 57.050 1.00 0.00 SEGI C +ATOM 2397 CXY CXY I 370 9.630 72.030 53.770 1.00 0.00 SEGI C +ATOM 2398 CXY CXY I 371 13.080 70.420 59.810 1.00 0.00 SEGI C +ATOM 2399 CXY CXY I 372 8.200 61.960 77.920 1.00 0.00 SEGI C +ATOM 2400 CXY CXY I 373 17.080 80.230 7.800 1.00 0.00 SEGI C +ATOM 2401 CXY CXY I 374 5.840 77.830 1.980 1.00 0.00 SEGI C +ATOM 2402 CXY CXY I 375 6.360 85.760 2.680 1.00 0.00 SEGI C +ATOM 2403 CXY CXY I 376 3.700 80.330 16.810 1.00 0.00 SEGI C +ATOM 2404 CXY CXY I 377 18.050 93.130 14.000 1.00 0.00 SEGI C +ATOM 2405 CXY CXY I 378 6.240 76.330 36.120 1.00 0.00 SEGI C +ATOM 2406 CXY CXY I 379 3.280 90.760 36.140 1.00 0.00 SEGI C +ATOM 2407 CXY CXY I 380 9.650 83.130 21.040 1.00 0.00 SEGI C +ATOM 2408 CXY CXY I 381 12.590 87.520 67.540 1.00 0.00 SEGI C +ATOM 2409 CXY CXY I 382 3.960 80.680 65.560 1.00 0.00 SEGI C +ATOM 2410 CXY CXY I 383 4.250 87.190 74.190 1.00 0.00 SEGI C +ATOM 2411 CXY CXY I 384 13.620 88.860 96.400 1.00 0.00 SEGI C +ATOM 2412 CXY CXY I 385 17.880 95.350 4.500 1.00 0.00 SEGI C +ATOM 2413 CXY CXY I 386 8.860 99.800 69.900 1.00 0.00 SEGI C +ATOM 2414 CXY CXY I 387 18.760 109.060 70.010 1.00 0.00 SEGI C +ATOM 2415 CXY CXY I 388 8.200 107.380 70.260 1.00 0.00 SEGI C +ATOM 2416 CXY CXY I 389 35.540 124.360 35.110 1.00 0.00 SEGI C +ATOM 2417 CXY CXY I 390 21.740 112.100 31.620 1.00 0.00 SEGI C +ATOM 2418 CXY CXY I 391 27.930 114.390 60.820 1.00 0.00 SEGI C +ATOM 2419 CXY CXY I 392 27.650 123.830 84.610 1.00 0.00 SEGI C +ATOM 2420 CXY CXY I 393 31.280 122.690 75.300 1.00 0.00 SEGI C +ATOM 2421 CXY CXY I 394 33.660 111.970 80.990 1.00 0.00 SEGI C +ATOM 2422 CXY CXY I 395 103.640 53.370 0.230 1.00 0.00 SEGI C +ATOM 2423 CXY CXY I 396 23.630 136.000 15.580 1.00 0.00 SEGI C +ATOM 2424 CXY CXY I 397 33.760 144.050 42.900 1.00 0.00 SEGI C +ATOM 2425 CXY CXY I 398 25.060 143.070 42.280 1.00 0.00 SEGI C +ATOM 2426 CXY CXY I 399 25.400 134.630 55.810 1.00 0.00 SEGI C +ATOM 2427 CXY CXY I 400 19.420 144.520 92.010 1.00 0.00 SEGI C +ATOM 2428 CXY CXY I 401 29.990 12.030 17.380 1.00 0.00 SEGI C +ATOM 2429 CXY CXY I 402 30.460 16.710 44.100 1.00 0.00 SEGI C +ATOM 2430 CXY CXY I 403 33.800 4.200 49.250 1.00 0.00 SEGI C +ATOM 2431 CXY CXY I 404 35.860 7.320 79.210 1.00 0.00 SEGI C +ATOM 2432 CXY CXY I 405 26.640 15.090 93.830 1.00 0.00 SEGI C +ATOM 2433 CXY CXY I 406 30.700 25.880 20.960 1.00 0.00 SEGI C +ATOM 2434 CXY CXY I 407 31.810 21.820 73.760 1.00 0.00 SEGI C +ATOM 2435 CXY CXY I 408 20.230 26.480 79.790 1.00 0.00 SEGI C +ATOM 2436 CXY CXY I 409 38.650 52.870 34.470 1.00 0.00 SEGI C +ATOM 2437 CXY CXY I 410 29.250 46.750 52.230 1.00 0.00 SEGI C +ATOM 2438 CXY CXY I 411 28.360 41.130 97.440 1.00 0.00 SEGI C +ATOM 2439 CXY CXY I 412 31.670 68.740 6.420 1.00 0.00 SEGI C +ATOM 2440 CXY CXY I 413 31.860 67.940 24.140 1.00 0.00 SEGI C +ATOM 2441 CXY CXY I 414 23.360 74.440 53.040 1.00 0.00 SEGI C +ATOM 2442 CXY CXY I 415 23.100 89.840 23.850 1.00 0.00 SEGI C +ATOM 2443 CXY CXY I 416 25.920 104.460 24.620 1.00 0.00 SEGI C +ATOM 2444 CXY CXY I 417 28.040 98.810 37.290 1.00 0.00 SEGI C +ATOM 2445 CXY CXY I 418 32.970 107.230 62.130 1.00 0.00 SEGI C +ATOM 2446 CXY CXY I 419 23.230 94.710 93.950 1.00 0.00 SEGI C +ATOM 2447 CXY CXY I 420 44.990 118.630 10.430 1.00 0.00 SEGI C +ATOM 2448 CXY CXY I 421 37.480 116.240 31.350 1.00 0.00 SEGI C +ATOM 2449 CXY CXY I 422 43.430 123.040 54.190 1.00 0.00 SEGI C +ATOM 2450 CXY CXY I 423 56.040 124.950 72.300 1.00 0.00 SEGI C +ATOM 2451 CXY CXY I 424 54.060 129.330 15.350 1.00 0.00 SEGI C +ATOM 2452 CXY CXY I 425 37.810 134.820 43.650 1.00 0.00 SEGI C +ATOM 2453 CXY CXY I 426 53.610 130.760 38.620 1.00 0.00 SEGI C +ATOM 2454 CXY CXY I 427 48.250 127.020 97.680 1.00 0.00 SEGI C +ATOM 2455 CXY CXY I 428 53.350 2.770 8.360 1.00 0.00 SEGI C +ATOM 2456 CXY CXY I 429 39.520 4.050 65.980 1.00 0.00 SEGI C +ATOM 2457 CXY CXY I 430 52.350 13.610 61.670 1.00 0.00 SEGI C +ATOM 2458 CXY CXY I 431 41.740 1.520 56.720 1.00 0.00 SEGI C +ATOM 2459 CXY CXY I 432 47.270 17.150 85.390 1.00 0.00 SEGI C +ATOM 2460 CXY CXY I 433 42.350 27.860 11.780 1.00 0.00 SEGI C +ATOM 2461 CXY CXY I 434 53.630 35.110 25.570 1.00 0.00 SEGI C +ATOM 2462 CXY CXY I 435 40.870 39.970 35.860 1.00 0.00 SEGI C +ATOM 2463 CXY CXY I 436 48.140 45.170 9.710 1.00 0.00 SEGI C +ATOM 2464 CXY CXY I 437 44.390 47.190 54.710 1.00 0.00 SEGI C +ATOM 2465 CXY CXY I 438 38.240 50.270 49.290 1.00 0.00 SEGI C +ATOM 2466 CXY CXY I 439 48.660 52.000 73.380 1.00 0.00 SEGI C +ATOM 2467 CXY CXY I 440 38.580 54.100 84.510 1.00 0.00 SEGI C +ATOM 2468 CXY CXY I 441 46.430 43.200 99.770 1.00 0.00 SEGI C +ATOM 2469 CXY CXY I 442 48.250 57.440 7.010 1.00 0.00 SEGI C +ATOM 2470 CXY CXY I 443 46.990 60.300 32.120 1.00 0.00 SEGI C +ATOM 2471 CXY CXY I 444 47.570 71.280 21.690 1.00 0.00 SEGI C +ATOM 2472 CXY CXY I 445 53.720 67.630 52.020 1.00 0.00 SEGI C +ATOM 2473 CXY CXY I 446 45.900 73.560 58.320 1.00 0.00 SEGI C +ATOM 2474 CXY CXY I 447 44.330 68.530 93.020 1.00 0.00 SEGI C +ATOM 2475 CXY CXY I 448 39.040 75.930 89.440 1.00 0.00 SEGI C +ATOM 2476 CXY CXY I 449 41.030 61.220 75.040 1.00 0.00 SEGI C +ATOM 2477 CXY CXY I 450 51.120 66.110 81.530 1.00 0.00 SEGI C +ATOM 2478 CXY CXY I 451 49.720 92.550 31.880 1.00 0.00 SEGI C +ATOM 2479 CXY CXY I 452 43.630 76.930 37.470 1.00 0.00 SEGI C +ATOM 2480 CXY CXY I 453 48.260 79.900 76.810 1.00 0.00 SEGI C +ATOM 2481 CXY CXY I 454 45.200 92.670 89.390 1.00 0.00 SEGI C +ATOM 2482 CXY CXY I 455 39.680 108.750 8.190 1.00 0.00 SEGI C +ATOM 2483 CXY CXY I 456 46.070 102.060 37.160 1.00 0.00 SEGI C +ATOM 2484 CXY CXY I 457 46.690 102.620 20.450 1.00 0.00 SEGI C +ATOM 2485 CXY CXY I 458 39.340 97.020 65.790 1.00 0.00 SEGI C +ATOM 2486 CXY CXY I 459 52.130 104.220 64.990 1.00 0.00 SEGI C +ATOM 2487 CXY CXY I 460 39.960 97.100 82.530 1.00 0.00 SEGI C +ATOM 2488 CXY CXY I 461 70.050 110.600 3.500 1.00 0.00 SEGI C +ATOM 2489 CXY CXY I 462 75.400 120.410 26.450 1.00 0.00 SEGI C +ATOM 2490 CXY CXY I 463 74.140 118.420 60.110 1.00 0.00 SEGI C +ATOM 2491 CXY CXY I 464 60.130 145.190 14.910 1.00 0.00 SEGI C +ATOM 2492 CXY CXY I 465 73.770 129.400 31.900 1.00 0.00 SEGI C +ATOM 2493 CXY CXY I 466 65.130 131.540 24.910 1.00 0.00 SEGI C +ATOM 2494 CXY CXY I 467 62.020 139.980 21.650 1.00 0.00 SEGI C +ATOM 2495 CXY CXY I 468 69.410 142.190 51.840 1.00 0.00 SEGI C +ATOM 2496 CXY CXY I 469 65.880 133.240 61.610 1.00 0.00 SEGI C +ATOM 2497 CXY CXY I 470 69.900 128.290 68.240 1.00 0.00 SEGI C +ATOM 2498 CXY CXY I 471 57.600 139.610 69.680 1.00 0.00 SEGI C +ATOM 2499 CXY CXY I 472 69.720 10.770 6.410 1.00 0.00 SEGI C +ATOM 2500 CXY CXY I 473 56.750 5.740 29.270 1.00 0.00 SEGI C +ATOM 2501 CXY CXY I 474 59.130 16.080 36.300 1.00 0.00 SEGI C +ATOM 2502 CXY CXY I 475 62.030 9.520 56.080 1.00 0.00 SEGI C +ATOM 2503 CXY CXY I 476 67.630 16.910 81.560 1.00 0.00 SEGI C +ATOM 2504 CXY CXY I 477 66.520 0.220 97.630 1.00 0.00 SEGI C +ATOM 2505 CXY CXY I 478 56.020 34.090 3.760 1.00 0.00 SEGI C +ATOM 2506 CXY CXY I 479 61.890 37.190 12.130 1.00 0.00 SEGI C +ATOM 2507 CXY CXY I 480 61.870 19.930 4.690 1.00 0.00 SEGI C +ATOM 2508 CXY CXY I 481 74.710 36.720 11.330 1.00 0.00 SEGI C +ATOM 2509 CXY CXY I 482 73.980 25.070 20.760 1.00 0.00 SEGI C +ATOM 2510 CXY CXY I 483 67.430 28.470 48.680 1.00 0.00 SEGI C +ATOM 2511 CXY CXY I 484 63.000 27.390 73.640 1.00 0.00 SEGI C +ATOM 2512 CXY CXY I 485 60.140 24.930 82.060 1.00 0.00 SEGI C +ATOM 2513 CXY CXY I 486 64.590 34.170 81.440 1.00 0.00 SEGI C +ATOM 2514 CXY CXY I 487 74.560 36.680 99.950 1.00 0.00 SEGI C +ATOM 2515 CXY CXY I 488 65.690 54.510 27.470 1.00 0.00 SEGI C +ATOM 2516 CXY CXY I 489 59.990 51.050 40.620 1.00 0.00 SEGI C +ATOM 2517 CXY CXY I 490 70.220 38.690 68.700 1.00 0.00 SEGI C +ATOM 2518 CXY CXY I 491 72.870 42.290 88.290 1.00 0.00 SEGI C +ATOM 2519 CXY CXY I 492 71.700 58.110 23.200 1.00 0.00 SEGI C +ATOM 2520 CXY CXY I 493 62.020 70.360 35.180 1.00 0.00 SEGI C +ATOM 2521 CXY CXY I 494 67.600 60.950 39.590 1.00 0.00 SEGI C +ATOM 2522 CXY CXY I 495 59.040 71.850 68.510 1.00 0.00 SEGI C +ATOM 2523 CXY CXY I 496 56.870 74.150 85.230 1.00 0.00 SEGI C +ATOM 2524 CXY CXY I 497 73.220 94.790 25.550 1.00 0.00 SEGI C +ATOM 2525 CXY CXY I 498 61.820 80.270 50.620 1.00 0.00 SEGI C +ATOM 2526 CXY CXY I 499 70.530 92.110 42.730 1.00 0.00 SEGI C +ATOM 2527 CXY CXY I 500 57.320 79.670 37.800 1.00 0.00 SEGI C +ATOM 2528 CXY CXY I 501 67.910 100.990 5.990 1.00 0.00 SEGI C +ATOM 2529 CXY CXY I 502 71.140 100.880 51.270 1.00 0.00 SEGI C +ATOM 2530 CXY CXY I 503 59.830 102.890 85.060 1.00 0.00 SEGI C +ATOM 2531 CXY CXY I 504 71.040 101.200 95.060 1.00 0.00 SEGI C +ATOM 2532 CXY CXY I 505 78.330 121.090 49.490 1.00 0.00 SEGI C +ATOM 2533 CXY CXY I 506 85.090 112.500 38.110 1.00 0.00 SEGI C +ATOM 2534 CXY CXY I 507 86.450 124.810 47.110 1.00 0.00 SEGI C +ATOM 2535 CXY CXY I 508 75.880 116.600 66.960 1.00 0.00 SEGI C +ATOM 2536 CXY CXY I 509 82.690 118.320 70.060 1.00 0.00 SEGI C +ATOM 2537 CXY CXY I 510 92.690 125.480 67.400 1.00 0.00 SEGI C +ATOM 2538 CXY CXY I 511 76.650 137.170 12.300 1.00 0.00 SEGI C +ATOM 2539 CXY CXY I 512 91.950 136.200 15.940 1.00 0.00 SEGI C +ATOM 2540 CXY CXY I 513 81.830 132.310 31.920 1.00 0.00 SEGI C +ATOM 2541 CXY CXY I 514 76.280 141.070 28.090 1.00 0.00 SEGI C +ATOM 2542 CXY CXY I 515 85.190 134.040 46.610 1.00 0.00 SEGI C +ATOM 2543 CXY CXY I 516 85.530 131.640 54.330 1.00 0.00 SEGI C +ATOM 2544 CXY CXY I 517 86.780 142.960 46.070 1.00 0.00 SEGI C +ATOM 2545 CXY CXY I 518 81.370 128.090 80.500 1.00 0.00 SEGI C +ATOM 2546 CXY CXY I 519 91.440 134.710 86.660 1.00 0.00 SEGI C +ATOM 2547 CXY CXY I 520 78.170 3.160 12.280 1.00 0.00 SEGI C +ATOM 2548 CXY CXY I 521 78.260 3.160 30.980 1.00 0.00 SEGI C +ATOM 2549 CXY CXY I 522 90.150 5.440 25.320 1.00 0.00 SEGI C +ATOM 2550 CXY CXY I 523 82.420 3.620 38.930 1.00 0.00 SEGI C +ATOM 2551 CXY CXY I 524 93.110 3.980 53.250 1.00 0.00 SEGI C +ATOM 2552 CXY CXY I 525 77.420 3.770 65.610 1.00 0.00 SEGI C +ATOM 2553 CXY CXY I 526 79.180 18.350 71.950 1.00 0.00 SEGI C +ATOM 2554 CXY CXY I 527 93.630 19.020 77.730 1.00 0.00 SEGI C +ATOM 2555 CXY CXY I 528 85.180 24.750 8.820 1.00 0.00 SEGI C +ATOM 2556 CXY CXY I 529 76.450 25.570 13.100 1.00 0.00 SEGI C +ATOM 2557 CXY CXY I 530 91.180 36.720 21.400 1.00 0.00 SEGI C +ATOM 2558 CXY CXY I 531 89.610 29.190 31.000 1.00 0.00 SEGI C +ATOM 2559 CXY CXY I 532 84.600 22.910 54.220 1.00 0.00 SEGI C +ATOM 2560 CXY CXY I 533 91.780 32.770 67.860 1.00 0.00 SEGI C +ATOM 2561 CXY CXY I 534 84.930 25.500 89.350 1.00 0.00 SEGI C +ATOM 2562 CXY CXY I 535 85.950 46.890 30.240 1.00 0.00 SEGI C +ATOM 2563 CXY CXY I 536 76.110 48.180 54.310 1.00 0.00 SEGI C +ATOM 2564 CXY CXY I 537 77.940 58.150 51.710 1.00 0.00 SEGI C +ATOM 2565 CXY CXY I 538 86.470 69.990 49.660 1.00 0.00 SEGI C +ATOM 2566 CXY CXY I 539 84.140 64.950 59.180 1.00 0.00 SEGI C +ATOM 2567 CXY CXY I 540 90.730 57.100 67.410 1.00 0.00 SEGI C +ATOM 2568 CXY CXY I 541 79.250 91.000 4.020 1.00 0.00 SEGI C +ATOM 2569 CXY CXY I 542 88.680 78.990 41.150 1.00 0.00 SEGI C +ATOM 2570 CXY CXY I 543 85.080 90.940 40.290 1.00 0.00 SEGI C +ATOM 2571 CXY CXY I 544 82.840 84.280 58.510 1.00 0.00 SEGI C +ATOM 2572 CXY CXY I 545 86.250 84.360 89.650 1.00 0.00 SEGI C +ATOM 2573 CXY CXY I 546 85.880 90.620 98.340 1.00 0.00 SEGI C +ATOM 2574 CXY CXY I 547 91.530 89.060 101.410 1.00 0.00 SEGI C +ATOM 2575 CXY CXY I 548 92.330 94.820 19.540 1.00 0.00 SEGI C +ATOM 2576 CXY CXY I 549 86.050 103.460 52.340 1.00 0.00 SEGI C +ATOM 2577 CXY CXY I 550 108.210 115.360 14.080 1.00 0.00 SEGI C +ATOM 2578 CXY CXY I 551 106.720 123.200 3.520 1.00 0.00 SEGI C +ATOM 2579 CXY CXY I 552 107.580 127.200 11.000 1.00 0.00 SEGI C +ATOM 2580 CXY CXY I 553 100.690 120.630 65.030 1.00 0.00 SEGI C +ATOM 2581 CXY CXY I 554 96.530 117.270 92.070 1.00 0.00 SEGI C +ATOM 2582 CXY CXY I 555 101.400 119.190 99.740 1.00 0.00 SEGI C +ATOM 2583 CXY CXY I 556 96.080 135.100 79.110 1.00 0.00 SEGI C +ATOM 2584 CXY CXY I 557 105.910 16.650 70.130 1.00 0.00 SEGI C +ATOM 2585 CXY CXY I 558 107.940 28.990 7.030 1.00 0.00 SEGI C +ATOM 2586 CXY CXY I 559 94.260 29.630 16.520 1.00 0.00 SEGI C +ATOM 2587 CXY CXY I 560 109.540 31.050 18.790 1.00 0.00 SEGI C +ATOM 2588 CXY CXY I 561 94.240 30.270 90.310 1.00 0.00 SEGI C +ATOM 2589 CXY CXY I 562 105.420 28.330 97.620 1.00 0.00 SEGI C +ATOM 2590 CXY CXY I 563 110.290 24.890 95.820 1.00 0.00 SEGI C +ATOM 2591 CXY CXY I 564 101.130 47.780 13.710 1.00 0.00 SEGI C +ATOM 2592 CXY CXY I 565 99.600 48.710 95.550 1.00 0.00 SEGI C +ATOM 2593 CXY CXY I 566 104.830 73.600 16.180 1.00 0.00 SEGI C +ATOM 2594 CXY CXY I 567 97.320 73.860 22.780 1.00 0.00 SEGI C +ATOM 2595 CXY CXY I 568 107.430 68.450 28.210 1.00 0.00 SEGI C +ATOM 2596 CXY CXY I 569 108.310 65.850 18.990 1.00 0.00 SEGI C +ATOM 2597 CXY CXY I 570 101.100 73.300 38.860 1.00 0.00 SEGI C +ATOM 2598 CXY CXY I 571 95.050 58.210 40.860 1.00 0.00 SEGI C +ATOM 2599 CXY CXY I 572 104.830 74.060 72.540 1.00 0.00 SEGI C +ATOM 2600 CXY CXY I 573 102.380 82.490 31.200 1.00 0.00 SEGI C +ATOM 2601 CXY CXY I 574 98.420 83.910 53.370 1.00 0.00 SEGI C +ATOM 2602 CXY CXY I 575 103.040 78.910 57.040 1.00 0.00 SEGI C +ATOM 2603 CXY CXY I 576 105.720 85.270 84.370 1.00 0.00 SEGI C +ATOM 2604 CXY CXY I 577 101.780 75.330 98.050 1.00 0.00 SEGI C +ATOM 2605 CXY CXY I 578 95.670 105.160 53.310 1.00 0.00 SEGI C +ENDMDL +END diff --git a/tests/test_data/DNA-opt/trajfit-nw_step100.xtc b/tests/test_data/DNA-opt/trajfit-nw_step100.xtc new file mode 100755 index 00000000..04ad367b Binary files /dev/null and b/tests/test_data/DNA-opt/trajfit-nw_step100.xtc differ diff --git a/tests/test_data/DNA-std/DNA-nw.gro b/tests/test_data/DNA-std/DNA-nw.gro new file mode 100755 index 00000000..aedbfec4 --- /dev/null +++ b/tests/test_data/DNA-std/DNA-nw.gro @@ -0,0 +1,2608 @@ +Protein in water t= 0.00000 step= 0 + 2605 + 1DG H5T 1 7.301 6.443 -0.417 + 1DG O5' 2 7.307 6.521 -0.475 + 1DG C5' 3 7.430 6.518 -0.547 + 1DG H5'1 4 7.417 6.569 -0.642 + 1DG H5'2 5 7.456 6.414 -0.568 + 1DG C4' 6 7.549 6.584 -0.473 + 1DG H4' 7 7.638 6.569 -0.535 + 1DG O4' 8 7.526 6.723 -0.458 + 1DG C1' 9 7.517 6.758 -0.320 + 1DG H1' 10 7.609 6.807 -0.288 + 1DG N9 11 7.401 6.848 -0.303 + 1DG C8 12 7.268 6.815 -0.302 + 1DG H8 13 7.233 6.713 -0.305 + 1DG N7 14 7.187 6.917 -0.301 + 1DG C5 15 7.273 7.027 -0.294 + 1DG C6 16 7.246 7.169 -0.289 + 1DG O6 17 7.139 7.228 -0.290 + 1DG N1 18 7.360 7.246 -0.284 + 1DG H1 19 7.347 7.345 -0.279 + 1DG C2 20 7.486 7.195 -0.281 + 1DG N2 21 7.585 7.280 -0.286 + 1DG H21 22 7.567 7.380 -0.280 + 1DG H22 23 7.676 7.243 -0.264 + 1DG N3 24 7.516 7.065 -0.291 + 1DG C4 25 7.405 6.986 -0.295 + 1DG C3' 26 7.577 6.527 -0.334 + 1DG H3' 27 7.534 6.427 -0.323 + 1DG C2' 28 7.502 6.625 -0.245 + 1DG H2'1 29 7.398 6.595 -0.237 + 1DG H2'2 30 7.543 6.632 -0.145 + 1DG O3' 31 7.717 6.520 -0.315 + 2DA P 32 7.787 6.497 -0.174 + 2DA O1P 33 7.918 6.433 -0.198 + 2DA O2P 34 7.690 6.432 -0.083 + 2DA O5' 35 7.811 6.648 -0.128 + 2DA C5' 36 7.896 6.732 -0.205 + 2DA H5'1 37 7.850 6.755 -0.301 + 2DA H5'2 38 7.990 6.679 -0.224 + 2DA C4' 39 7.931 6.863 -0.134 + 2DA H4' 40 8.008 6.913 -0.193 + 2DA O4' 41 7.817 6.948 -0.127 + 2DA C1' 42 7.788 6.975 0.010 + 2DA H1' 43 7.827 7.074 0.037 + 2DA N9 44 7.641 6.972 0.028 + 2DA C8 45 7.556 6.865 0.024 + 2DA H8 46 7.593 6.763 0.015 + 2DA N7 47 7.429 6.895 0.030 + 2DA C5 48 7.432 7.035 0.046 + 2DA C6 49 7.335 7.136 0.060 + 2DA N6 50 7.205 7.114 0.061 + 2DA H61 51 7.144 7.193 0.075 + 2DA H62 52 7.172 7.019 0.061 + 2DA N1 53 7.369 7.264 0.075 + 2DA C2 54 7.498 7.293 0.077 + 2DA H2 55 7.524 7.395 0.099 + 2DA N3 56 7.601 7.211 0.060 + 2DA C4 57 7.561 7.082 0.046 + 2DA C3' 58 7.985 6.840 0.007 + 2DA H3' 59 8.017 6.737 0.021 + 2DA C2' 60 7.860 6.869 0.091 + 2DA H2'1 61 7.801 6.778 0.099 + 2DA H2'2 62 7.884 6.904 0.191 + 2DA O3' 63 8.094 6.928 0.027 + 3DG P 64 8.166 6.947 0.168 + 3DG O1P 65 8.306 6.991 0.142 + 3DG O2P 66 8.139 6.831 0.255 + 3DG O5' 67 8.084 7.073 0.222 + 3DG C5' 68 8.084 7.193 0.147 + 3DG H5'1 69 8.008 7.188 0.068 + 3DG H5'2 70 8.180 7.204 0.098 + 3DG C4' 71 8.062 7.318 0.230 + 3DG H4' 72 8.116 7.396 0.176 + 3DG O4' 73 7.925 7.355 0.240 + 3DG C1' 74 7.879 7.332 0.372 + 3DG H1' 75 7.853 7.428 0.418 + 3DG N9 76 7.758 7.245 0.374 + 3DG C8 77 7.751 7.108 0.373 + 3DG H8 78 7.838 7.044 0.365 + 3DG N7 79 7.630 7.060 0.385 + 3DG C5 80 7.550 7.176 0.390 + 3DG C6 81 7.408 7.191 0.397 + 3DG O6 82 7.320 7.104 0.398 + 3DG N1 83 7.367 7.323 0.401 + 3DG H1 84 7.268 7.342 0.408 + 3DG C2 85 7.452 7.428 0.393 + 3DG N2 86 7.399 7.548 0.393 + 3DG H21 87 7.298 7.560 0.403 + 3DG H22 88 7.459 7.627 0.389 + 3DG N3 89 7.584 7.419 0.383 + 3DG C4 90 7.628 7.289 0.383 + 3DG C3' 91 8.120 7.312 0.372 + 3DG H3' 92 8.195 7.233 0.381 + 3DG C2' 93 7.996 7.271 0.450 + 3DG H2'1 94 7.991 7.163 0.451 + 3DG H2'2 95 7.996 7.305 0.553 + 3DG O3' 96 8.181 7.438 0.399 + 4DA P 97 8.200 7.497 0.546 + 4DA O1P 98 8.304 7.602 0.543 + 4DA O2P 99 8.218 7.384 0.640 + 4DA O5' 100 8.058 7.565 0.572 + 4DA C5' 101 8.015 7.672 0.490 + 4DA H5'1 102 7.981 7.633 0.394 + 4DA H5'2 103 8.099 7.740 0.471 + 4DA C4' 104 7.903 7.755 0.553 + 4DA H4' 105 7.890 7.846 0.493 + 4DA O4' 106 7.780 7.683 0.556 + 4DA C1' 107 7.738 7.661 0.691 + 4DA H1' 108 7.657 7.730 0.717 + 4DA N9 109 7.693 7.521 0.708 + 4DA C8 110 7.769 7.407 0.710 + 4DA H8 111 7.877 7.409 0.703 + 4DA N7 112 7.701 7.296 0.722 + 4DA C5 113 7.569 7.341 0.726 + 4DA C6 114 7.442 7.278 0.734 + 4DA N6 115 7.423 7.148 0.734 + 4DA H61 116 7.328 7.112 0.734 + 4DA H62 117 7.501 7.084 0.721 + 4DA N1 118 7.330 7.350 0.735 + 4DA C2 119 7.340 7.482 0.732 + 4DA H2 120 7.246 7.536 0.733 + 4DA N3 121 7.450 7.556 0.726 + 4DA C4 122 7.563 7.478 0.721 + 4DA C3' 123 7.939 7.795 0.696 + 4DA H3' 124 8.046 7.784 0.713 + 4DA C2' 125 7.861 7.692 0.777 + 4DA H2'1 126 7.924 7.604 0.791 + 4DA H2'2 127 7.830 7.729 0.874 + 4DA O3' 128 7.903 7.930 0.719 + 5DT P 129 7.906 7.997 0.863 + 5DT O1P 130 7.940 8.139 0.845 + 5DT O2P 131 7.986 7.914 0.956 + 5DT O5' 132 7.753 7.983 0.904 + 5DT C5' 133 7.652 8.040 0.822 + 5DT H5'1 134 7.651 7.990 0.725 + 5DT H5'2 135 7.675 8.145 0.805 + 5DT C4' 136 7.512 8.031 0.883 + 5DT H4' 137 7.444 8.086 0.818 + 5DT O4' 138 7.471 7.895 0.891 + 5DT C1' 139 7.443 7.862 1.026 + 5DT H1' 140 7.335 7.873 1.043 + 5DT N1 141 7.486 7.721 1.050 + 5DT C6 142 7.620 7.687 1.056 + 5DT H6 143 7.695 7.765 1.048 + 5DT C5 144 7.659 7.558 1.070 + 5DT C7 145 7.807 7.524 1.079 + 5DT H71 146 7.868 7.614 1.076 + 5DT H72 147 7.826 7.471 1.172 + 5DT H73 148 7.834 7.458 0.997 + 5DT C4 149 7.560 7.450 1.077 + 5DT O4 150 7.585 7.330 1.086 + 5DT N3 151 7.430 7.492 1.071 + 5DT H3 152 7.358 7.421 1.073 + 5DT C2 153 7.387 7.622 1.057 + 5DT O2 154 7.267 7.645 1.050 + 5DT C3' 155 7.508 8.092 1.023 + 5DT H3' 156 7.595 8.155 1.042 + 5DT C2' 157 7.515 7.967 1.111 + 5DT H2'1 158 7.619 7.942 1.128 + 5DT H2'2 159 7.466 7.981 1.207 + 5DT O3' 160 7.390 8.170 1.038 + 6DG P 161 7.349 8.236 1.177 + 6DG O1P 162 7.277 8.363 1.149 + 6DG O2P 163 7.465 8.239 1.268 + 6DG O5' 164 7.243 8.129 1.229 + 6DG C5' 165 7.121 8.110 1.158 + 6DG H5'1 166 7.142 8.065 1.061 + 6DG H5'2 167 7.075 8.207 1.140 + 6DG C4' 168 7.018 8.024 1.232 + 6DG H4' 169 6.923 8.036 1.180 + 6DG O4' 170 7.054 7.886 1.228 + 6DG C1' 171 7.063 7.836 1.360 + 6DG H1' 172 6.972 7.783 1.387 + 6DG N9 173 7.180 7.746 1.370 + 6DG C8 174 7.313 7.783 1.369 + 6DG H8 175 7.343 7.886 1.354 + 6DG N7 176 7.397 7.685 1.390 + 6DG C5 177 7.313 7.573 1.400 + 6DG C6 178 7.344 7.434 1.420 + 6DG O6 179 7.454 7.381 1.433 + 6DG N1 180 7.233 7.353 1.426 + 6DG H1 181 7.247 7.254 1.438 + 6DG C2 182 7.106 7.398 1.414 + 6DG N2 183 7.012 7.308 1.422 + 6DG H21 184 7.034 7.209 1.433 + 6DG H22 185 6.916 7.337 1.410 + 6DG N3 186 7.071 7.525 1.393 + 6DG C4 187 7.180 7.609 1.387 + 6DG C3' 188 6.999 8.067 1.378 + 6DG H3' 189 7.042 8.166 1.397 + 6DG C2' 190 7.079 7.960 1.450 + 6DG H2'1 191 7.183 7.993 1.454 + 6DG H2'2 192 7.045 7.941 1.551 + 6DG O3' 193 6.860 8.072 1.405 + 7DC P 194 6.797 8.078 1.551 + 7DC O1P 195 6.666 8.146 1.544 + 7DC O2P 196 6.894 8.126 1.651 + 7DC O5' 197 6.770 7.925 1.585 + 7DC C5' 198 6.689 7.844 1.501 + 7DC H5'1 199 6.744 7.820 1.409 + 7DC H5'2 200 6.600 7.901 1.472 + 7DC C4' 201 6.643 7.715 1.569 + 7DC H4' 202 6.560 7.676 1.510 + 7DC O4' 203 6.746 7.617 1.572 + 7DC C1' 204 6.783 7.586 1.705 + 7DC H1' 205 6.744 7.486 1.732 + 7DC N1 206 6.932 7.587 1.716 + 7DC C6 207 7.003 7.704 1.706 + 7DC H6 208 6.950 7.796 1.687 + 7DC C5 209 7.137 7.704 1.720 + 7DC H5 210 7.192 7.797 1.715 + 7DC C4 211 7.201 7.580 1.742 + 7DC N4 212 7.331 7.575 1.751 + 7DC H41 213 7.375 7.486 1.768 + 7DC H42 214 7.382 7.662 1.751 + 7DC N3 215 7.137 7.465 1.748 + 7DC C2 216 7.001 7.466 1.737 + 7DC O2 217 6.943 7.359 1.747 + 7DC C3' 218 6.594 7.740 1.713 + 7DC H3' 219 6.580 7.847 1.730 + 7DC C2' 220 6.714 7.691 1.794 + 7DC H2'1 221 6.780 7.775 1.814 + 7DC H2'2 222 6.686 7.647 1.889 + 7DC O3' 223 6.470 7.675 1.735 + 8DT P 224 6.407 7.654 1.882 + 8DT O1P 225 6.261 7.634 1.865 + 8DT O2P 226 6.456 7.759 1.975 + 8DT O5' 227 6.474 7.514 1.920 + 8DT C5' 228 6.459 7.401 1.834 + 8DT H5'1 229 6.507 7.421 1.738 + 8DT H5'2 230 6.353 7.384 1.816 + 8DT C4' 231 6.520 7.273 1.892 + 8DT H4' 232 6.495 7.191 1.826 + 8DT O4' 233 6.661 7.283 1.900 + 8DT C1' 234 6.705 7.244 2.029 + 8DT H1' 235 6.726 7.137 2.031 + 8DT N1 236 6.827 7.323 2.059 + 8DT C6 237 6.820 7.460 2.065 + 8DT H6 238 6.723 7.508 2.058 + 8DT C5 239 6.933 7.536 2.076 + 8DT C7 240 6.920 7.687 2.081 + 8DT H71 241 6.816 7.718 2.083 + 8DT H72 242 6.971 7.723 2.170 + 8DT H73 243 6.970 7.729 1.993 + 8DT C4 244 7.063 7.474 2.081 + 8DT O4 245 7.171 7.534 2.086 + 8DT N3 246 7.063 7.337 2.076 + 8DT H3 247 7.153 7.289 2.080 + 8DT C2 248 6.951 7.257 2.064 + 8DT O2 249 6.963 7.135 2.058 + 8DT C3' 250 6.466 7.243 2.032 + 8DT H3' 251 6.383 7.309 2.058 + 8DT C2' 252 6.586 7.274 2.121 + 8DT H2'1 253 6.582 7.378 2.150 + 8DT H2'2 254 6.590 7.212 2.210 + 8DT O3' 255 6.420 7.108 2.035 + 9DA P 256 6.366 7.040 2.168 + 9DA O1P 257 6.276 6.930 2.126 + 9DA O2P 258 6.316 7.144 2.260 + 9DA O5' 259 6.498 6.976 2.226 + 9DA C5' 260 6.571 6.879 2.151 + 9DA H5'1 261 6.603 6.921 2.056 + 9DA H5'2 262 6.507 6.793 2.131 + 9DA C4' 263 6.694 6.830 2.226 + 9DA H4' 264 6.735 6.743 2.174 + 9DA O4' 265 6.793 6.931 2.229 + 9DA C1' 266 6.854 6.932 2.356 + 9DA H1' 267 6.934 6.858 2.362 + 9DA N9 268 6.903 7.068 2.382 + 9DA C8 269 6.829 7.183 2.391 + 9DA H8 270 6.721 7.184 2.385 + 9DA N7 271 6.899 7.292 2.406 + 9DA C5 272 7.030 7.242 2.410 + 9DA C6 273 7.156 7.302 2.426 + 9DA N6 274 7.172 7.432 2.439 + 9DA H61 275 7.266 7.470 2.450 + 9DA H62 276 7.091 7.490 2.448 + 9DA N1 277 7.268 7.230 2.428 + 9DA C2 278 7.257 7.099 2.415 + 9DA H2 279 7.350 7.043 2.418 + 9DA N3 280 7.146 7.026 2.397 + 9DA C4 281 7.035 7.106 2.396 + 9DA C3' 282 6.663 6.790 2.371 + 9DA H3' 283 6.556 6.798 2.393 + 9DA C2' 284 6.739 6.896 2.449 + 9DA H2'1 285 6.673 6.981 2.466 + 9DA H2'2 286 6.776 6.859 2.543 + 9DA O3' 287 6.706 6.657 2.391 + 10DA P 288 6.708 6.587 2.534 + 10DA O1P 289 6.679 6.445 2.505 + 10DA O2P 290 6.620 6.664 2.625 + 10DA O5' 291 6.860 6.606 2.579 + 10DA C5' 292 6.966 6.547 2.505 + 10DA H5'1 293 6.978 6.599 2.410 + 10DA H5'2 294 6.939 6.443 2.483 + 10DA C4' 295 7.101 6.543 2.578 + 10DA H4' 296 7.165 6.473 2.523 + 10DA O4' 297 7.166 6.670 2.581 + 10DA C1' 298 7.174 6.718 2.715 + 10DA H1' 299 7.277 6.713 2.751 + 10DA N9 300 7.125 6.858 2.720 + 10DA C8 301 6.994 6.898 2.712 + 10DA H8 302 6.915 6.826 2.696 + 10DA N7 303 6.974 7.026 2.725 + 10DA C5 304 7.105 7.075 2.741 + 10DA C6 305 7.161 7.204 2.757 + 10DA N6 306 7.093 7.316 2.765 + 10DA H61 307 7.145 7.403 2.774 + 10DA H62 308 6.993 7.313 2.767 + 10DA N1 309 7.293 7.221 2.762 + 10DA C2 310 7.370 7.115 2.753 + 10DA H2 311 7.476 7.136 2.755 + 10DA N3 312 7.335 6.986 2.742 + 10DA C4 313 7.198 6.974 2.735 + 10DA C3' 314 7.090 6.493 2.722 + 10DA H3' 315 6.998 6.437 2.738 + 10DA C2' 316 7.085 6.625 2.798 + 10DA H2'1 317 6.982 6.657 2.802 + 10DA H2'2 318 7.121 6.616 2.900 + 10DA O3' 319 7.200 6.409 2.752 + 11DC P 320 7.237 6.362 2.900 + 11DC O1P 321 7.309 6.233 2.891 + 11DC O2P 322 7.124 6.381 2.993 + 11DC O5' 323 7.344 6.474 2.932 + 11DC C5' 324 7.462 6.484 2.855 + 11DC H5'1 325 7.439 6.534 2.761 + 11DC H5'2 326 7.501 6.385 2.833 + 11DC C4' 327 7.569 6.562 2.931 + 11DC H4' 328 7.663 6.550 2.878 + 11DC O4' 329 7.534 6.699 2.934 + 11DC C1' 330 7.519 6.741 3.069 + 11DC H1' 331 7.609 6.795 3.101 + 11DC N1 332 7.399 6.830 3.078 + 11DC C6 333 7.271 6.780 3.069 + 11DC H6 334 7.257 6.673 3.058 + 11DC C5 335 7.165 6.863 3.070 + 11DC H5 336 7.064 6.824 3.061 + 11DC C4 337 7.190 7.002 3.082 + 11DC N4 338 7.090 7.085 3.081 + 11DC H41 339 7.109 7.185 3.089 + 11DC H42 340 6.996 7.050 3.066 + 11DC N3 341 7.311 7.053 3.088 + 11DC C2 342 7.417 6.969 3.085 + 11DC O2 343 7.530 7.019 3.083 + 11DC C3' 344 7.591 6.511 3.073 + 11DC H3' 345 7.550 6.411 3.086 + 11DC C2' 346 7.509 6.612 3.153 + 11DC H2'1 347 7.408 6.575 3.161 + 11DC H2'2 348 7.547 6.626 3.253 + 11DC O3' 349 7.732 6.509 3.094 + 12DC P 350 7.798 6.498 3.238 + 12DC O1P 351 7.934 6.440 3.223 + 12DC O2P 352 7.704 6.433 3.331 + 12DC O5' 353 7.812 6.652 3.273 + 12DC C5' 354 7.893 6.736 3.192 + 12DC H5'1 355 7.840 6.763 3.100 + 12DC H5'2 356 7.984 6.683 3.164 + 12DC C4' 357 7.937 6.864 3.264 + 12DC H4' 358 8.021 6.906 3.210 + 12DC O4' 359 7.830 6.958 3.265 + 12DC C1' 360 7.791 6.985 3.399 + 12DC H1' 361 7.834 7.081 3.431 + 12DC N1 362 7.642 6.990 3.406 + 12DC C6 363 7.566 6.876 3.397 + 12DC H6 364 7.615 6.781 3.380 + 12DC C5 365 7.431 6.882 3.407 + 12DC H5 366 7.372 6.792 3.401 + 12DC C4 367 7.373 7.010 3.426 + 12DC N4 368 7.244 7.022 3.436 + 12DC H41 369 7.205 7.114 3.447 + 12DC H42 370 7.184 6.941 3.429 + 12DC N3 371 7.443 7.121 3.432 + 12DC C2 372 7.578 7.114 3.423 + 12DC O2 373 7.642 7.219 3.431 + 12DC C3' 374 7.980 6.835 3.408 + 12DC H3' 375 8.002 6.729 3.422 + 12DC C2' 376 7.854 6.873 3.484 + 12DC H2'1 377 7.790 6.785 3.491 + 12DC H2'2 378 7.874 6.906 3.584 + 12DC O3' 379 8.096 6.910 3.439 + 13DC P 380 8.153 6.926 3.587 + 13DC O1P 381 8.301 6.937 3.578 + 13DC O2P 382 8.092 6.824 3.675 + 13DC O5' 383 8.091 7.068 3.622 + 13DC C5' 384 8.121 7.182 3.541 + 13DC H5'1 385 8.075 7.170 3.443 + 13DC H5'2 386 8.229 7.188 3.527 + 13DC C4' 387 8.075 7.314 3.602 + 13DC H4' 388 8.118 7.395 3.543 + 13DC O4' 389 7.932 7.324 3.599 + 13DC C1' 390 7.882 7.336 3.732 + 13DC H1' 391 7.859 7.441 3.754 + 13DC N1 392 7.760 7.251 3.744 + 13DC C6 393 7.768 7.115 3.731 + 13DC H6 394 7.865 7.072 3.711 + 13DC C5 395 7.657 7.038 3.738 + 13DC H5 396 7.663 6.931 3.723 + 13DC C4 397 7.534 7.104 3.762 + 13DC N4 398 7.424 7.035 3.770 + 13DC H41 399 7.338 7.087 3.782 + 13DC H42 400 7.424 6.936 3.752 + 13DC N3 401 7.523 7.235 3.775 + 13DC C2 402 7.635 7.311 3.764 + 13DC O2 403 7.622 7.432 3.775 + 13DC C3' 404 8.123 7.329 3.747 + 13DC H3' 405 8.203 7.259 3.769 + 13DC C2' 406 7.996 7.290 3.823 + 13DC H2'1 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+ 21DG N3 1704 7.145 7.570 3.811 + 21DG C4 1705 7.032 7.492 3.812 + 21DG C3' 1706 6.657 7.813 3.821 + 21DG H3' 1707 6.549 7.803 3.808 + 21DG C2' 1708 6.730 7.703 3.744 + 21DG H2'1 1709 6.666 7.615 3.740 + 21DG H2'2 1710 6.753 7.730 3.642 + 21DG O3' 1711 6.694 7.948 3.794 + 22DG P 1712 6.711 8.008 3.648 + 22DG O1P 1713 6.702 8.156 3.654 + 22DG O2P 1714 6.620 7.936 3.555 + 22DG O5' 1715 6.861 7.968 3.617 + 22DG C5' 1716 6.967 8.018 3.699 + 22DG H5'1 1717 6.984 7.950 3.782 + 22DG H5'2 1718 6.937 8.114 3.742 + 22DG C4' 1719 7.098 8.041 3.623 + 22DG H4' 1720 7.155 8.115 3.681 + 22DG O4' 1721 7.174 7.922 3.614 + 22DG C1' 1722 7.170 7.870 3.482 + 22DG H1' 1723 7.271 7.872 3.439 + 22DG N9 1724 7.122 7.730 3.483 + 22DG C8 1725 6.993 7.684 3.489 + 22DG H8 1726 6.910 7.751 3.501 + 22DG N7 1727 6.979 7.554 3.478 + 22DG C5 1728 7.112 7.510 3.466 + 22DG C6 1729 7.167 7.378 3.452 + 22DG O6 1730 7.109 7.270 3.442 + 22DG N1 1731 7.305 7.377 3.450 + 22DG H1 1732 7.352 7.287 3.444 + 22DG C2 1733 7.382 7.488 3.458 + 22DG N2 1734 7.511 7.472 3.453 + 22DG H21 1735 7.553 7.380 3.445 + 22DG H22 1736 7.566 7.555 3.454 + 22DG N3 1737 7.336 7.612 3.465 + 22DG C4 1738 7.199 7.617 3.471 + 22DG C3' 1739 7.078 8.095 3.481 + 22DG H3' 1740 6.981 8.144 3.471 + 22DG C2' 1741 7.079 7.964 3.402 + 22DG H2'1 1742 6.977 7.926 3.397 + 22DG H2'2 1743 7.113 7.975 3.300 + 22DG O3' 1744 7.180 8.191 3.451 + 23DG P 1745 7.228 8.226 3.303 + 23DG O1P 1746 7.301 8.355 3.306 + 23DG O2P 1747 7.114 8.210 3.210 + 23DG O5' 1748 7.333 8.110 3.277 + 23DG C5' 1749 7.448 8.098 3.361 + 23DG H5'1 1750 7.420 8.052 3.456 + 23DG H5'2 1751 7.488 8.197 3.381 + 23DG C4' 1752 7.559 8.014 3.296 + 23DG H4' 1753 7.651 8.028 3.353 + 23DG O4' 1754 7.525 7.876 3.297 + 23DG C1' 1755 7.517 7.827 3.165 + 23DG H1' 1756 7.608 7.771 3.140 + 23DG N9 1757 7.399 7.739 3.150 + 23DG C8 1758 7.266 7.775 3.148 + 23DG H8 1759 7.234 7.877 3.158 + 23DG N7 1760 7.183 7.675 3.132 + 23DG C5 1761 7.267 7.564 3.124 + 23DG C6 1762 7.238 7.424 3.109 + 23DG O6 1763 7.130 7.367 3.099 + 23DG N1 1764 7.350 7.344 3.106 + 23DG H1 1765 7.337 7.245 3.100 + 23DG C2 1766 7.476 7.392 3.117 + 23DG N2 1767 7.572 7.304 3.118 + 23DG H21 1768 7.552 7.204 3.114 + 23DG H22 1769 7.665 7.339 3.137 + 23DG N3 1770 7.509 7.520 3.127 + 23DG C4 1771 7.399 7.602 3.133 + 23DG C3' 1772 7.583 8.059 3.151 + 23DG H3' 1773 7.537 8.156 3.132 + 23DG C2' 1774 7.506 7.951 3.076 + 23DG H2'1 1775 7.403 7.984 3.065 + 23DG H2'2 1776 7.546 7.931 2.978 + 23DG O3' 1777 7.722 8.070 3.122 + 24DT P 1778 7.778 8.078 2.972 + 24DT O1P 1779 7.906 8.152 2.971 + 24DT O2P 1780 7.672 8.124 2.880 + 24DT O5' 1781 7.808 7.925 2.941 + 24DT C5' 1782 7.898 7.850 3.022 + 24DT H5'1 1783 7.850 7.826 3.117 + 24DT H5'2 1784 7.986 7.910 3.043 + 24DT C4' 1785 7.944 7.721 2.953 + 24DT H4' 1786 8.028 7.681 3.009 + 24DT O4' 1787 7.838 7.625 2.952 + 24DT C1' 1788 7.799 7.596 2.819 + 24DT H1' 1789 7.842 7.500 2.790 + 24DT N1 1790 7.650 7.591 2.808 + 24DT C6 1791 7.573 7.707 2.809 + 24DT H6 1792 7.622 7.802 2.823 + 24DT C5 1793 7.438 7.702 2.793 + 24DT C7 1794 7.358 7.831 2.786 + 24DT H71 1795 7.423 7.919 2.786 + 24DT H72 1796 7.298 7.831 2.695 + 24DT H73 1797 7.290 7.836 2.871 + 24DT C4 1798 7.369 7.574 2.779 + 24DT O4 1799 7.248 7.557 2.766 + 24DT N3 1800 7.451 7.464 2.782 + 24DT H3 1801 7.406 7.375 2.774 + 24DT C2 1802 7.589 7.466 2.792 + 24DT O2 1803 7.651 7.360 2.782 + 24DT C3' 1804 7.988 7.747 2.808 + 24DT H3' 1805 8.005 7.854 2.792 + 24DT C2' 1806 7.864 7.704 2.731 + 24DT H2'1 1807 7.800 7.791 2.718 + 24DT H2'2 1808 7.887 7.664 2.634 + 24DT O3' 1809 8.108 7.678 2.777 + 25DT P 1810 8.163 7.659 2.628 + 25DT O1P 1811 8.310 7.643 2.629 + 25DT O2P 1812 8.104 7.760 2.537 + 25DT O5' 1813 8.099 7.518 2.593 + 25DT C5' 1814 8.131 7.404 2.671 + 25DT H5'1 1815 8.087 7.414 2.771 + 25DT H5'2 1816 8.239 7.397 2.682 + 25DT C4' 1817 8.081 7.274 2.607 + 25DT H4' 1818 8.121 7.190 2.664 + 25DT O4' 1819 7.939 7.270 2.613 + 25DT C1' 1820 7.886 7.256 2.482 + 25DT H1' 1821 7.863 7.151 2.464 + 25DT N1 1822 7.762 7.339 2.471 + 25DT C6 1823 7.771 7.476 2.465 + 25DT H6 1824 7.867 7.524 2.473 + 25DT C5 1825 7.660 7.553 2.452 + 25DT C7 1826 7.674 7.704 2.442 + 25DT H71 1827 7.778 7.735 2.438 + 25DT H72 1828 7.624 7.738 2.350 + 25DT H73 1829 7.624 7.751 2.526 + 25DT C4 1830 7.528 7.492 2.447 + 25DT O4 1831 7.422 7.554 2.438 + 25DT N3 1832 7.527 7.354 2.455 + 25DT H3 1833 7.437 7.309 2.451 + 25DT C2 1834 7.638 7.273 2.466 + 25DT O2 1835 7.625 7.151 2.470 + 25DT C3' 1836 8.125 7.262 2.461 + 25DT H3' 1837 8.203 7.336 2.438 + 25DT C2' 1838 7.997 7.300 2.388 + 25DT H2'1 1839 7.999 7.407 2.372 + 25DT H2'2 1840 7.987 7.253 2.291 + 25DT O3' 1841 8.176 7.133 2.434 + 26DA P 1842 8.199 7.078 2.285 + 26DA O1P 1843 8.307 6.977 2.290 + 26DA O2P 1844 8.213 7.191 2.191 + 26DA O5' 1845 8.060 7.007 2.259 + 26DA C5' 1846 8.016 6.904 2.346 + 26DA H5'1 1847 7.979 6.947 2.439 + 26DA H5'2 1848 8.100 6.839 2.370 + 26DA C4' 1849 7.907 6.816 2.284 + 26DA H4' 1850 7.901 6.726 2.346 + 26DA O4' 1851 7.780 6.880 2.283 + 26DA C1' 1852 7.739 6.906 2.149 + 26DA H1' 1853 7.657 6.838 2.121 + 26DA N9 1854 7.693 7.046 2.140 + 26DA C8 1855 7.770 7.160 2.140 + 26DA H8 1856 7.878 7.155 2.146 + 26DA N7 1857 7.704 7.272 2.132 + 26DA C5 1858 7.570 7.227 2.123 + 26DA C6 1859 7.445 7.289 2.109 + 26DA N6 1860 7.425 7.419 2.100 + 26DA H61 1861 7.330 7.453 2.094 + 26DA H62 1862 7.502 7.485 2.106 + 26DA N1 1863 7.332 7.218 2.098 + 26DA C2 1864 7.341 7.086 2.106 + 26DA H2 1865 7.248 7.032 2.098 + 26DA N3 1866 7.450 7.013 2.125 + 26DA C4 1867 7.563 7.090 2.130 + 26DA C3' 1868 7.938 6.772 2.142 + 26DA H3' 1869 8.045 6.777 2.120 + 26DA C2' 1870 7.861 6.877 2.061 + 26DA H2'1 1871 7.923 6.965 2.047 + 26DA H2'2 1872 7.831 6.840 1.963 + 26DA O3' 1873 7.891 6.640 2.130 + 27DG P 1874 7.881 6.563 1.992 + 27DG O1P 1875 7.889 6.419 2.023 + 27DG O2P 1876 7.976 6.623 1.896 + 27DG O5' 1877 7.733 6.599 1.951 + 27DG C5' 1878 7.622 6.554 2.029 + 27DG H5'1 1879 7.612 6.616 2.118 + 27DG H5'2 1880 7.640 6.451 2.061 + 27DG C4' 1881 7.492 6.556 1.949 + 27DG H4' 1882 7.418 6.497 2.003 + 27DG O4' 1883 7.443 6.689 1.940 + 27DG C1' 1884 7.435 6.728 1.804 + 27DG H1' 1885 7.331 6.722 1.770 + 27DG N9 1886 7.482 6.868 1.792 + 27DG C8 1887 7.611 6.917 1.792 + 27DG H8 1888 7.697 6.851 1.797 + 27DG N7 1889 7.621 7.047 1.789 + 27DG C5 1890 7.487 7.089 1.782 + 27DG C6 1891 7.427 7.219 1.773 + 27DG O6 1892 7.481 7.331 1.773 + 27DG N1 1893 7.289 7.217 1.765 + 27DG H1 1894 7.240 7.305 1.760 + 27DG C2 1895 7.216 7.103 1.764 + 27DG N2 1896 7.088 7.115 1.748 + 27DG H21 1897 7.045 7.207 1.737 + 27DG H22 1898 7.036 7.030 1.736 + 27DG N3 1899 7.266 6.981 1.773 + 27DG C4 1900 7.402 6.979 1.782 + 27DG C3' 1901 7.510 6.497 1.808 + 27DG H3' 1902 7.604 6.443 1.801 + 27DG C2' 1903 7.520 6.627 1.727 + 27DG H2'1 1904 7.624 6.658 1.724 + 27DG H2'2 1905 7.486 6.616 1.624 + 27DG O3' 1906 7.404 6.406 1.778 + 28DC P 1907 7.370 6.361 1.627 + 28DC O1P 1908 7.300 6.231 1.628 + 28DC O2P 1909 7.491 6.375 1.544 + 28DC O5' 1910 7.264 6.474 1.589 + 28DC C5' 1911 7.149 6.493 1.671 + 28DC H5'1 1912 7.178 6.546 1.762 + 28DC H5'2 1913 7.109 6.396 1.701 + 28DC C4' 1914 7.036 6.571 1.604 + 28DC H4' 1915 6.947 6.557 1.665 + 28DC O4' 1916 7.065 6.709 1.600 + 28DC C1' 1917 7.078 6.752 1.466 + 28DC H1' 1918 6.988 6.806 1.437 + 28DC N1 1919 7.196 6.843 1.455 + 28DC C6 1920 7.324 6.794 1.464 + 28DC H6 1921 7.340 6.688 1.478 + 28DC C5 1922 7.429 6.879 1.459 + 28DC H5 1923 7.530 6.842 1.467 + 28DC C4 1924 7.400 7.017 1.447 + 28DC N4 1925 7.496 7.104 1.448 + 28DC H41 1926 7.472 7.201 1.437 + 28DC H42 1927 7.591 7.072 1.443 + 28DC N3 1928 7.279 7.067 1.439 + 28DC C2 1929 7.174 6.981 1.442 + 28DC O2 1930 7.062 7.030 1.434 + 28DC C3' 1931 7.006 6.523 1.461 + 28DC H3' 1932 7.043 6.422 1.444 + 28DC C2' 1933 7.088 6.625 1.381 + 28DC H2'1 1934 7.190 6.588 1.374 + 28DC H2'2 1935 7.052 6.641 1.281 + 28DC O3' 1936 6.865 6.526 1.441 + 29DA P 1937 6.795 6.537 1.298 + 29DA O1P 1938 6.655 6.492 1.314 + 29DA O2P 1939 6.879 6.477 1.192 + 29DA O5' 1940 6.793 6.694 1.278 + 29DA C5' 1941 6.719 6.778 1.366 + 29DA H5'1 1942 6.782 6.812 1.449 + 29DA H5'2 1943 6.635 6.724 1.408 + 29DA C4' 1944 6.663 6.900 1.292 + 29DA H4' 1945 6.583 6.942 1.354 + 29DA O4' 1946 6.761 7.001 1.274 + 29DA C1' 1947 6.796 7.011 1.137 + 29DA H1' 1948 6.762 7.108 1.099 + 29DA N9 1949 6.944 7.003 1.124 + 29DA C8 1950 7.026 6.893 1.131 + 29DA H8 1951 6.987 6.793 1.145 + 29DA N7 1952 7.153 6.918 1.117 + 29DA C5 1953 7.155 7.058 1.104 + 29DA C6 1954 7.256 7.155 1.090 + 29DA N6 1955 7.385 7.129 1.088 + 29DA H61 1956 7.450 7.206 1.083 + 29DA H62 1957 7.418 7.034 1.104 + 29DA N1 1958 7.227 7.284 1.077 + 29DA C2 1959 7.100 7.320 1.077 + 29DA H2 1960 7.080 7.425 1.065 + 29DA N3 1961 6.993 7.242 1.092 + 29DA C4 1962 7.028 7.110 1.107 + 29DA C3' 1963 6.607 6.862 1.155 + 29DA H3' 1964 6.589 6.755 1.147 + 29DA C2' 1965 6.724 6.898 1.064 + 29DA H2'1 1966 6.788 6.810 1.053 + 29DA H2'2 1967 6.692 6.928 0.966 + 29DA O3' 1968 6.485 6.931 1.133 + 30DT P 1969 6.417 6.943 0.990 + 30DT O1P 1970 6.276 6.977 1.016 + 30DT O2P 1971 6.451 6.823 0.911 + 30DT O5' 1972 6.489 7.074 0.934 + 30DT C5' 1973 6.481 7.195 1.009 + 30DT H5'1 1974 6.537 7.186 1.102 + 30DT H5'2 1975 6.377 7.214 1.034 + 30DT C4' 1976 6.530 7.319 0.935 + 30DT H4' 1977 6.498 7.407 0.991 + 30DT O4' 1978 6.672 7.319 0.929 + 30DT C1' 1979 6.714 7.331 0.795 + 30DT H1' 1980 6.738 7.435 0.773 + 30DT N1 1981 6.834 7.245 0.779 + 30DT C6 1982 6.824 7.107 0.786 + 30DT H6 1983 6.728 7.063 0.806 + 30DT C5 1984 6.933 7.028 0.769 + 30DT C7 1985 6.916 6.877 0.776 + 30DT H71 1986 6.952 6.832 0.684 + 30DT H72 1987 6.976 6.837 0.858 + 30DT H73 1988 6.812 6.848 0.789 + 30DT C4 1989 7.064 7.086 0.743 + 30DT O4 1990 7.166 7.024 0.716 + 30DT N3 1991 7.067 7.224 0.746 + 30DT H3 1992 7.157 7.269 0.735 + 30DT C2 1993 6.959 7.307 0.763 + 30DT O2 1994 6.975 7.428 0.760 + 30DT C3' 1995 6.473 7.329 0.793 + 30DT H3' 1996 6.391 7.259 0.778 + 30DT C2' 1997 6.594 7.286 0.710 + 30DT H2'1 1998 6.590 7.178 0.698 + 30DT H2'2 1999 6.595 7.332 0.612 + 30DT O3' 2000 6.427 7.461 0.772 + 31DC P 2001 6.384 7.520 0.630 + 31DC O1P 2002 6.278 7.620 0.653 + 31DC O2P 2003 6.358 7.410 0.533 + 31DC O5' 2004 6.517 7.594 0.586 + 31DC C5' 2005 6.566 7.703 0.662 + 31DC H5'1 2006 6.596 7.669 0.761 + 31DC H5'2 2007 6.487 7.778 0.674 + 31DC C4' 2008 6.686 7.772 0.595 + 31DC H4' 2009 6.709 7.863 0.650 + 31DC O4' 2010 6.798 7.685 0.600 + 31DC C1' 2011 6.854 7.669 0.471 + 31DC H1' 2012 6.936 7.741 0.458 + 31DC N1 2013 6.902 7.529 0.455 + 31DC C6 2014 6.813 7.424 0.461 + 31DC H6 2015 6.709 7.447 0.482 + 31DC C5 2016 6.855 7.297 0.444 + 31DC H5 2017 6.785 7.215 0.448 + 31DC C4 2018 6.994 7.277 0.420 + 31DC N4 2019 7.042 7.157 0.408 + 31DC H41 2020 7.143 7.147 0.399 + 31DC H42 2021 6.984 7.077 0.422 + 31DC N3 2022 7.081 7.375 0.413 + 31DC C2 2023 7.037 7.502 0.430 + 31DC O2 2024 7.120 7.592 0.416 + 31DC C3' 2025 6.654 7.807 0.449 + 31DC H3' 2026 6.549 7.787 0.427 + 31DC C2' 2027 6.740 7.703 0.376 + 31DC H2'1 2028 6.677 7.617 0.354 + 31DC H2'2 2029 6.779 7.741 0.283 + 31DC O3' 2030 6.682 7.943 0.419 + 32DT P 2031 6.684 8.000 0.269 + 32DT O1P 2032 6.653 8.145 0.269 + 32DT O2P 2033 6.606 7.909 0.181 + 32DT O5' 2034 6.838 7.983 0.232 + 32DT C5' 2035 6.937 8.043 0.313 + 32DT H5'1 2036 6.940 7.994 0.411 + 32DT H5'2 2037 6.911 8.148 0.329 + 32DT C4' 2038 7.077 8.038 0.251 + 32DT H4' 2039 7.143 8.100 0.311 + 32DT O4' 2040 7.127 7.905 0.251 + 32DT C1' 2041 7.153 7.863 0.118 + 32DT H1' 2042 7.260 7.876 0.097 + 32DT N1 2043 7.114 7.720 0.103 + 32DT C6 2044 6.981 7.682 0.104 + 32DT H6 2045 6.905 7.759 0.113 + 32DT C5 2046 6.946 7.552 0.095 + 32DT C7 2047 6.799 7.514 0.094 + 32DT H71 2048 6.776 7.462 0.001 + 32DT H72 2049 6.779 7.446 0.177 + 32DT H73 2050 6.736 7.602 0.103 + 32DT C4 2051 7.046 7.447 0.087 + 32DT O4 2052 7.023 7.327 0.078 + 32DT N3 2053 7.176 7.492 0.088 + 32DT H3 2054 7.249 7.421 0.087 + 32DT C2 2055 7.216 7.624 0.093 + 32DT O2 2056 7.335 7.651 0.083 + 32DT C3' 2057 7.078 8.090 0.106 + 32DT H3' 2058 6.989 8.150 0.085 + 32DT C2' 2059 7.075 7.960 0.028 + 32DT H2'1 2060 6.971 7.930 0.015 + 32DT H2'2 2061 7.120 7.969 -0.070 + 32DT O3' 2062 7.195 8.169 0.087 + 33DC P 2063 7.240 8.224 -0.057 + 33DC O1P 2064 7.309 8.353 -0.035 + 33DC O2P 2065 7.126 8.218 -0.151 + 33DC O5' 2066 7.347 8.113 -0.100 + 33DC C5' 2067 7.463 8.090 -0.021 + 33DC H5'1 2068 7.434 8.046 0.075 + 33DC H5'2 2069 7.512 8.184 -0.003 + 33DC C4' 2070 7.564 7.997 -0.090 + 33DC H4' 2071 7.653 7.992 -0.027 + 33DC O4' 2072 7.509 7.867 -0.104 + 33DC C1' 2073 7.511 7.828 -0.240 + 33DC H1' 2074 7.601 7.769 -0.259 + 33DC N1 2075 7.387 7.748 -0.264 + 33DC C6 2076 7.263 7.803 -0.242 + 33DC H6 2077 7.257 7.909 -0.222 + 33DC C5 2078 7.153 7.724 -0.241 + 33DC H5 2079 7.056 7.767 -0.222 + 33DC C4 2080 7.172 7.585 -0.262 + 33DC N4 2081 7.071 7.503 -0.259 + 33DC H41 2082 7.091 7.404 -0.269 + 33DC H42 2083 6.979 7.538 -0.241 + 33DC N3 2084 7.288 7.531 -0.289 + 33DC C2 2085 7.398 7.611 -0.290 + 33DC O2 2086 7.505 7.554 -0.308 + 33DC C3' 2087 7.603 8.047 -0.229 + 33DC H3' 2088 7.578 8.153 -0.242 + 33DC C2' 2089 7.518 7.959 -0.321 + 33DC H2'1 2090 7.420 8.004 -0.334 + 33DC H2'2 2091 7.566 7.943 -0.417 + 33DC O3' 2092 7.740 8.025 -0.255 + 33DC H3T 2093 7.776 8.101 -0.306 +70533Ca2 Ca2 2094 11.548 12.509 0.884 +70534Ca2 Ca2 2095 11.871 11.423 3.577 +70535Ca2 Ca2 2096 11.854 11.427 7.313 +70536Ca2 Ca2 2097 11.708 11.408 8.416 +70537Ca2 Ca2 2098 12.249 13.075 8.152 +70538Ca2 Ca2 2099 11.363 13.247 4.982 +70539Ca2 Ca2 2100 11.216 0.247 0.137 +70540Ca2 Ca2 2101 11.443 0.439 1.170 +70541Ca2 Ca2 2102 11.849 1.806 0.295 +70542Ca2 Ca2 2103 11.362 0.802 6.013 +70543Ca2 Ca2 2104 11.950 2.451 7.809 +70544Ca2 Ca2 2105 12.640 4.564 2.341 +70545Ca2 Ca2 2106 12.349 4.918 5.945 +70546Ca2 Ca2 2107 12.206 7.091 2.475 +70547Ca2 Ca2 2108 11.166 6.139 5.637 +70548Ca2 Ca2 2109 12.034 7.609 6.027 +70549Ca2 Ca2 2110 11.923 6.355 9.746 +70550Ca2 Ca2 2111 12.429 8.586 2.859 +70551Ca2 Ca2 2112 11.609 9.322 2.689 +70552Ca2 Ca2 2113 10.740 8.763 5.117 +70553Ca2 Ca2 2114 12.555 9.296 6.047 +70554Ca2 Ca2 2115 12.532 8.784 7.069 +70555Ca2 Ca2 2116 4.667 1.207 0.026 +70556Ca2 Ca2 2117 11.068 10.361 0.878 +70557Ca2 Ca2 2118 10.937 10.222 3.605 +70558Ca2 Ca2 2119 11.015 10.573 5.980 +70559Ca2 Ca2 2120 12.252 9.987 9.870 +70560Ca2 Ca2 2121 11.335 9.869 9.654 +70561Ca2 Ca2 2122 12.068 10.909 9.347 +70562Ca2 Ca2 2123 13.943 11.429 8.858 +70563Ca2 Ca2 2124 13.486 14.355 0.040 +70564Ca2 Ca2 2125 13.709 13.025 4.656 +70565Ca2 Ca2 2126 13.466 14.248 7.341 +70566Ca2 Ca2 2127 13.633 13.953 9.426 +70567Ca2 Ca2 2128 14.244 0.457 0.978 +70568Ca2 Ca2 2129 14.203 1.078 8.610 +70569Ca2 Ca2 2130 13.959 1.671 9.768 +70570Ca2 Ca2 2131 13.683 3.434 0.448 +70571Ca2 Ca2 2132 13.754 2.384 3.734 +70572Ca2 Ca2 2133 14.172 3.083 7.052 +70573Ca2 Ca2 2134 13.700 4.457 2.352 +70574Ca2 Ca2 2135 13.298 6.807 0.348 +70575Ca2 Ca2 2136 14.071 6.042 6.779 +70576Ca2 Ca2 2137 14.295 6.606 7.164 +70577Ca2 Ca2 2138 13.968 7.221 7.337 +70578Ca2 Ca2 2139 13.700 6.015 9.216 +70579Ca2 Ca2 2140 14.022 10.847 5.109 +70580Ca2 Ca2 2141 1.576 12.101 1.013 +70581Ca2 Ca2 2142 0.838 12.561 3.211 +70582Ca2 Ca2 2143 1.607 11.746 2.891 +70583Ca2 Ca2 2144 0.263 11.702 5.534 +70584Ca2 Ca2 2145 0.634 12.742 5.880 +70585Ca2 Ca2 2146 0.419 12.710 8.036 +70586Ca2 Ca2 2147 0.618 11.150 8.813 +70587Ca2 Ca2 2148 7.498 5.564 0.030 +70588Ca2 Ca2 2149 0.171 13.344 3.452 +70589Ca2 Ca2 2150 1.664 13.764 4.691 +70590Ca2 Ca2 2151 0.425 13.583 7.403 +70591Ca2 Ca2 2152 7.991 7.682 10.259 +70592Ca2 Ca2 2153 1.480 1.186 4.060 +70593Ca2 Ca2 2154 1.315 3.574 2.681 +70594Ca2 Ca2 2155 1.363 2.490 2.689 +70595Ca2 Ca2 2156 0.444 2.244 6.388 +70596Ca2 Ca2 2157 1.193 3.385 7.076 +70597Ca2 Ca2 2158 0.240 3.016 9.531 +70598Ca2 Ca2 2159 1.372 4.624 2.712 +70599Ca2 Ca2 2160 1.873 7.258 1.558 +70600Ca2 Ca2 2161 0.973 6.352 2.322 +70601Ca2 Ca2 2162 2.001 6.037 5.127 +70602Ca2 Ca2 2163 0.984 6.671 4.720 +70603Ca2 Ca2 2164 0.197 6.601 10.299 +70604Ca2 Ca2 2165 1.820 8.343 6.157 +70605Ca2 Ca2 2166 1.175 8.489 7.542 +70606Ca2 Ca2 2167 0.081 10.473 0.670 +70607Ca2 Ca2 2168 1.878 9.758 5.060 +70608Ca2 Ca2 2169 1.059 10.175 5.820 +70609Ca2 Ca2 2170 0.468 10.051 7.790 +70610Ca2 Ca2 2171 3.339 12.615 0.819 +70611Ca2 Ca2 2172 3.843 11.561 3.375 +70612Ca2 Ca2 2173 3.310 11.723 5.326 +70613Ca2 Ca2 2174 2.048 13.845 0.313 +70614Ca2 Ca2 2175 2.983 14.191 7.720 +70615Ca2 Ca2 2176 2.796 13.519 9.789 +70616Ca2 Ca2 2177 2.667 0.270 0.018 +70617Ca2 Ca2 2178 3.387 1.055 1.823 +70618Ca2 Ca2 2179 3.040 1.778 7.758 +70619Ca2 Ca2 2180 2.505 2.692 2.170 +70620Ca2 Ca2 2181 2.587 4.182 5.962 +70621Ca2 Ca2 2182 3.924 4.829 7.945 +70622Ca2 Ca2 2183 3.484 4.990 9.107 +70623Ca2 Ca2 2184 3.029 7.480 1.469 +70624Ca2 Ca2 2185 2.450 7.242 0.037 +70625Ca2 Ca2 2186 3.376 6.424 9.531 +70626Ca2 Ca2 2187 3.452 8.249 4.394 +70627Ca2 Ca2 2188 2.292 8.023 7.098 +70628Ca2 Ca2 2189 3.811 8.879 6.319 +70629Ca2 Ca2 2190 3.348 8.344 10.300 +70630Ca2 Ca2 2191 9.394 0.452 0.394 +70631Ca2 Ca2 2192 2.640 9.733 7.894 +70632Ca2 Ca2 2193 3.667 9.553 8.477 +70633Ca2 Ca2 2194 4.501 12.381 3.564 +70634Ca2 Ca2 2195 3.923 11.163 5.465 +70635Ca2 Ca2 2196 4.335 11.660 4.633 +70636Ca2 Ca2 2197 5.165 12.368 9.945 +70637Ca2 Ca2 2198 3.783 12.582 9.730 +70638Ca2 Ca2 2199 5.511 12.872 0.777 +70639Ca2 Ca2 2200 5.729 14.290 3.353 +70640Ca2 Ca2 2201 3.930 14.257 4.817 +70641Ca2 Ca2 2202 4.422 13.966 7.898 +70642Ca2 Ca2 2203 4.372 1.883 2.163 +70643Ca2 Ca2 2204 5.145 1.158 4.825 +70644Ca2 Ca2 2205 5.395 1.895 7.885 +70645Ca2 Ca2 2206 5.402 1.271 8.306 +70646Ca2 Ca2 2207 4.919 3.622 0.629 +70647Ca2 Ca2 2208 4.022 3.229 7.501 +70648Ca2 Ca2 2209 4.876 4.491 2.308 +70649Ca2 Ca2 2210 4.287 4.540 3.467 +70650Ca2 Ca2 2211 4.149 4.672 4.816 +70651Ca2 Ca2 2212 5.145 5.233 9.952 +70652Ca2 Ca2 2213 4.949 5.868 1.508 +70653Ca2 Ca2 2214 5.439 6.324 4.349 +70654Ca2 Ca2 2215 5.482 9.086 2.469 +70655Ca2 Ca2 2216 4.745 10.542 1.292 +70656Ca2 Ca2 2217 4.021 10.918 9.179 +70657Ca2 Ca2 2218 11.245 3.559 0.207 +70658Ca2 Ca2 2219 7.174 12.111 1.020 +70659Ca2 Ca2 2220 6.383 12.462 0.607 +70660Ca2 Ca2 2221 7.163 12.725 6.380 +70661Ca2 Ca2 2222 5.767 14.103 0.869 +70662Ca2 Ca2 2223 6.019 14.401 8.923 +70663Ca2 Ca2 2224 6.578 0.407 5.099 +70664Ca2 Ca2 2225 7.215 1.330 4.682 +70665Ca2 Ca2 2226 6.529 1.861 6.803 +70666Ca2 Ca2 2227 6.972 0.889 8.280 +70667Ca2 Ca2 2228 6.859 0.537 10.295 +70668Ca2 Ca2 2229 6.246 2.234 8.802 +70669Ca2 Ca2 2230 5.856 4.177 4.837 +70670Ca2 Ca2 2231 6.910 4.212 4.709 +70671Ca2 Ca2 2232 6.810 5.133 9.380 +70672Ca2 Ca2 2233 6.147 7.092 1.145 +70673Ca2 Ca2 2234 5.860 6.604 2.026 +70674Ca2 Ca2 2235 6.116 6.148 4.713 +70675Ca2 Ca2 2236 7.286 6.746 6.922 +70676Ca2 Ca2 2237 5.768 6.292 7.395 +70677Ca2 Ca2 2238 6.738 8.155 2.069 +70678Ca2 Ca2 2239 6.919 8.097 6.439 +70679Ca2 Ca2 2240 7.232 10.492 1.685 +70680Ca2 Ca2 2241 7.648 12.566 3.029 +70681Ca2 Ca2 2242 8.867 11.060 3.238 +70682Ca2 Ca2 2243 7.804 14.019 4.958 +70683Ca2 Ca2 2244 8.260 14.206 3.985 +70684Ca2 Ca2 2245 8.322 0.785 2.697 +70685Ca2 Ca2 2246 9.399 0.286 4.474 +70686Ca2 Ca2 2247 9.165 0.189 5.919 +70687Ca2 Ca2 2248 7.845 3.161 0.688 +70688Ca2 Ca2 2249 8.507 3.482 8.147 +70689Ca2 Ca2 2250 7.626 3.216 10.230 +70690Ca2 Ca2 2251 8.245 5.257 3.988 +70691Ca2 Ca2 2252 8.330 5.596 8.630 +70692Ca2 Ca2 2253 7.695 6.613 2.599 +70693Ca2 Ca2 2254 7.804 6.631 3.899 +70694Ca2 Ca2 2255 8.974 6.444 5.737 +70695Ca2 Ca2 2256 8.128 6.792 7.263 +70696Ca2 Ca2 2257 8.367 7.563 6.773 +70697Ca2 Ca2 2258 8.419 7.447 1.583 +70698Ca2 Ca2 2259 7.651 8.963 2.996 +70699Ca2 Ca2 2260 8.944 9.837 4.511 +70700Ca2 Ca2 2261 8.847 10.596 8.560 +70701Ca2 Ca2 2262 8.520 9.503 9.749 +70702Ca2 Ca2 2263 10.847 12.443 4.702 +70703Ca2 Ca2 2264 9.333 12.174 4.231 +70704Ca2 Ca2 2265 10.297 12.390 3.647 +70705Ca2 Ca2 2266 9.600 11.283 8.514 +70706Ca2 Ca2 2267 10.559 12.949 7.830 +70707Ca2 Ca2 2268 9.718 12.698 0.100 +70708Ca2 Ca2 2269 9.633 14.057 4.929 +70709Ca2 Ca2 2270 10.902 1.737 2.785 +70710Ca2 Ca2 2271 9.457 0.563 2.700 +70711Ca2 Ca2 2272 9.475 1.568 6.186 +70712Ca2 Ca2 2273 10.357 0.544 6.883 +70713Ca2 Ca2 2274 10.175 0.840 7.798 +70714Ca2 Ca2 2275 9.793 2.370 2.724 +70715Ca2 Ca2 2276 9.544 2.957 4.596 +70716Ca2 Ca2 2277 9.620 4.529 1.757 +70717Ca2 Ca2 2278 10.896 5.207 2.736 +70718Ca2 Ca2 2279 10.092 5.191 5.832 +70719Ca2 Ca2 2280 9.576 5.171 8.222 +70720Ca2 Ca2 2281 10.313 4.600 8.953 +70721Ca2 Ca2 2282 10.479 7.165 9.178 +70722Ca2 Ca2 2283 10.046 9.054 9.531 +70723Ca2 Ca2 2284 10.140 9.550 1.753 +70724Ca2 Ca2 2285 10.276 10.065 7.863 +70725CXY CXY 2286 12.341 12.595 0.781 +70726CXY CXY 2287 12.004 14.465 0.714 +70727CXY CXY 2288 11.379 14.279 0.104 +70728CXY CXY 2289 12.428 14.337 3.274 +70729CXY CXY 2290 11.507 13.825 4.386 +70730CXY CXY 2291 12.646 12.932 4.268 +70731CXY CXY 2292 12.055 14.450 6.867 +70732CXY CXY 2293 12.141 14.334 8.386 +70733CXY CXY 2294 4.721 7.202 0.182 +70734CXY CXY 2295 12.176 1.344 1.299 +70735CXY CXY 2296 11.863 1.801 3.780 +70736CXY CXY 2297 11.089 1.016 6.735 +70737CXY CXY 2298 12.785 0.882 7.252 +70738CXY CXY 2299 11.118 0.499 9.130 +70739CXY CXY 2300 11.820 0.856 9.534 +70740CXY CXY 2301 11.520 2.680 0.156 +70741CXY CXY 2302 12.225 2.808 3.416 +70742CXY CXY 2303 11.036 2.971 3.525 +70743CXY CXY 2304 11.412 3.189 5.513 +70744CXY CXY 2305 11.250 2.212 7.287 +70745CXY CXY 2306 4.869 10.726 0.154 +70746CXY CXY 2307 12.254 5.116 1.356 +70747CXY CXY 2308 11.337 5.272 1.699 +70748CXY CXY 2309 12.467 5.353 3.232 +70749CXY CXY 2310 11.648 5.621 2.873 +70750CXY CXY 2311 11.788 4.323 4.075 +70751CXY CXY 2312 11.811 4.885 6.888 +70752CXY CXY 2313 11.826 5.118 5.620 +70753CXY CXY 2314 12.598 3.966 8.834 +70754CXY CXY 2315 11.945 3.902 8.157 +70755CXY CXY 2316 11.872 7.387 3.355 +70756CXY CXY 2317 12.361 6.881 3.489 +70757CXY CXY 2318 11.550 5.871 5.660 +70758CXY CXY 2319 12.297 6.674 7.172 +70759CXY CXY 2320 11.761 5.795 8.812 +70760CXY CXY 2321 12.562 6.688 9.754 +70761CXY CXY 2322 12.796 7.955 1.554 +70762CXY CXY 2323 11.413 8.207 7.310 +70763CXY CXY 2324 11.635 8.501 6.607 +70764CXY CXY 2325 12.134 8.712 9.971 +70765CXY CXY 2326 11.506 9.132 9.878 +70766CXY CXY 2327 11.290 10.883 1.248 +70767CXY CXY 2328 11.940 10.126 2.825 +70768CXY CXY 2329 11.155 10.735 5.570 +70769CXY CXY 2330 12.167 10.211 6.038 +70770CXY CXY 2331 13.416 12.137 0.462 +70771CXY CXY 2332 14.059 11.959 5.711 +70772CXY CXY 2333 12.752 12.611 8.693 +70773CXY CXY 2334 12.796 12.653 10.201 +70774CXY CXY 2335 12.913 14.057 0.654 +70775CXY CXY 2336 13.670 14.200 2.964 +70776CXY CXY 2337 13.985 14.100 1.968 +70777CXY CXY 2338 13.099 13.876 4.662 +70778CXY CXY 2339 0.130 14.237 5.364 +70779CXY CXY 2340 13.732 14.312 8.871 +70780CXY CXY 2341 12.774 0.872 0.795 +70781CXY CXY 2342 14.254 1.672 2.412 +70782CXY CXY 2343 14.217 1.338 3.475 +70783CXY CXY 2344 14.540 0.646 5.782 +70784CXY CXY 2345 13.036 0.337 6.329 +70785CXY CXY 2346 14.167 0.200 8.490 +70786CXY CXY 2347 14.332 1.090 9.301 +70787CXY CXY 2348 13.526 1.888 10.283 +70788CXY CXY 2349 14.128 3.262 3.196 +70789CXY CXY 2350 12.802 3.605 3.672 +70790CXY CXY 2351 12.909 3.260 6.496 +70791CXY CXY 2352 13.794 1.932 7.852 +70792CXY CXY 2353 14.490 2.429 9.524 +70793CXY CXY 2354 13.686 5.220 1.024 +70794CXY CXY 2355 13.451 4.284 2.671 +70795CXY CXY 2356 14.347 4.792 2.801 +70796CXY CXY 2357 13.848 4.099 4.647 +70797CXY CXY 2358 14.569 5.569 6.742 +70798CXY CXY 2359 12.854 5.129 9.531 +70799CXY CXY 2360 13.071 7.185 1.748 +70800CXY CXY 2361 13.168 5.903 2.515 +70801CXY CXY 2362 13.282 6.481 8.776 +70802CXY CXY 2363 5.587 0.328 0.329 +70803CXY CXY 2364 14.087 8.886 5.162 +70804CXY CXY 2365 14.359 9.325 7.725 +70805CXY CXY 2366 14.206 10.821 0.353 +70806CXY CXY 2367 13.661 10.472 5.060 +70807CXY CXY 2368 13.620 10.297 10.150 +70808CXY CXY 2369 0.843 11.213 1.783 +70809CXY CXY 2370 1.272 12.678 2.499 +70810CXY CXY 2371 0.070 11.600 4.395 +70811CXY CXY 2372 1.418 11.206 5.617 +70812CXY CXY 2373 0.792 11.172 9.216 +70813CXY CXY 2374 1.465 11.565 8.767 +70814CXY CXY 2375 1.002 12.013 9.055 +70815CXY CXY 2376 7.575 4.658 0.130 +70816CXY CXY 2377 0.910 12.632 9.536 +70817CXY CXY 2378 1.670 12.956 0.763 +70818CXY CXY 2379 0.040 14.468 1.810 +70819CXY CXY 2380 1.297 14.395 1.850 +70820CXY CXY 2381 0.586 0.752 3.498 +70821CXY CXY 2382 0.802 1.554 3.935 +70822CXY CXY 2383 0.346 1.282 6.095 +70823CXY CXY 2384 1.340 1.930 8.378 +70824CXY CXY 2385 0.598 0.430 7.975 +70825CXY CXY 2386 1.046 3.091 1.820 +70826CXY CXY 2387 1.339 3.742 4.236 +70827CXY CXY 2388 0.408 3.229 6.655 +70828CXY CXY 2389 1.598 2.121 9.812 +70829CXY CXY 2390 1.277 5.386 3.680 +70830CXY CXY 2391 1.311 5.616 8.014 +70831CXY CXY 2392 1.888 5.051 8.199 +70832CXY CXY 2393 1.374 4.602 7.382 +70833CXY CXY 2394 0.947 6.539 0.855 +70834CXY CXY 2395 1.356 7.205 1.736 +70835CXY CXY 2396 1.984 6.409 5.702 +70836CXY CXY 2397 0.962 7.202 5.377 +70837CXY CXY 2398 1.306 7.037 5.979 +70838CXY CXY 2399 0.821 6.196 7.792 +70839CXY CXY 2400 1.709 8.024 0.781 +70840CXY CXY 2401 0.584 7.784 0.199 +70841CXY CXY 2402 0.637 8.576 0.269 +70842CXY CXY 2403 0.369 8.032 1.679 +70843CXY CXY 2404 1.805 9.313 1.400 +70844CXY CXY 2405 0.625 7.633 3.612 +70845CXY CXY 2406 0.327 9.075 3.613 +70846CXY CXY 2407 0.966 8.316 2.105 +70847CXY CXY 2408 1.259 8.753 6.753 +70848CXY CXY 2409 0.396 8.066 6.555 +70849CXY CXY 2410 0.423 8.720 7.419 +70850CXY CXY 2411 1.360 8.890 9.646 +70851CXY CXY 2412 1.788 9.536 0.451 +70852CXY CXY 2413 0.888 9.980 6.990 +70853CXY CXY 2414 1.876 10.906 7.003 +70854CXY CXY 2415 0.819 10.738 7.026 +70855CXY CXY 2416 3.554 12.438 3.511 +70856CXY CXY 2417 2.173 11.209 3.163 +70857CXY CXY 2418 2.792 11.440 6.085 +70858CXY CXY 2419 2.763 12.384 8.458 +70859CXY CXY 2420 3.128 12.268 7.530 +70860CXY CXY 2421 3.366 11.198 8.100 +70861CXY CXY 2422 10.368 5.337 0.022 +70862CXY CXY 2423 2.363 13.601 1.558 +70863CXY CXY 2424 3.377 14.404 4.289 +70864CXY CXY 2425 2.504 14.307 4.228 +70865CXY CXY 2426 2.548 13.466 5.589 +70866CXY CXY 2427 1.941 14.452 9.201 +70867CXY CXY 2428 3.001 1.203 1.737 +70868CXY CXY 2429 3.046 1.671 4.409 +70869CXY CXY 2430 3.380 0.421 4.925 +70870CXY CXY 2431 3.588 0.729 7.924 +70871CXY CXY 2432 2.662 1.510 9.382 +70872CXY CXY 2433 3.071 2.587 2.097 +70873CXY CXY 2434 3.183 2.181 7.377 +70874CXY CXY 2435 2.024 2.645 7.979 +70875CXY CXY 2436 3.864 5.286 3.447 +70876CXY CXY 2437 2.926 4.676 5.223 +70877CXY CXY 2438 2.835 4.112 9.745 +70878CXY CXY 2439 3.166 6.871 0.643 +70879CXY CXY 2440 3.185 6.792 2.408 +70880CXY CXY 2441 2.337 7.442 5.304 +70881CXY CXY 2442 2.310 8.984 2.385 +70882CXY CXY 2443 2.593 10.446 2.463 +70883CXY CXY 2444 2.807 9.882 3.730 +70884CXY CXY 2445 3.300 10.718 6.208 +70885CXY CXY 2446 2.323 9.470 9.395 +70886CXY CXY 2447 4.496 11.865 1.039 +70887CXY CXY 2448 3.745 11.624 3.136 +70888CXY CXY 2449 4.343 12.306 5.419 +70889CXY CXY 2450 5.605 12.496 7.228 +70890CXY CXY 2451 5.408 12.932 1.544 +70891CXY CXY 2452 3.784 13.482 4.361 +70892CXY CXY 2453 5.357 13.078 3.860 +70893CXY CXY 2454 4.821 12.713 9.772 +70894CXY CXY 2455 5.335 0.276 0.836 +70895CXY CXY 2456 3.953 0.405 6.597 +70896CXY CXY 2457 5.235 1.357 6.168 +70897CXY CXY 2458 4.175 0.151 5.672 +70898CXY CXY 2459 4.725 1.715 8.538 +70899CXY CXY 2460 4.235 2.787 1.179 +70900CXY CXY 2461 5.362 3.512 2.558 +70901CXY CXY 2462 4.084 3.997 3.587 +70902CXY CXY 2463 4.815 4.517 0.969 +70903CXY CXY 2464 4.440 4.720 5.469 +70904CXY CXY 2465 3.823 5.026 4.930 +70905CXY CXY 2466 4.864 5.200 7.337 +70906CXY CXY 2467 3.859 5.407 8.451 +70907CXY CXY 2468 4.643 4.320 9.977 +70908CXY CXY 2469 4.825 5.743 0.702 +70909CXY CXY 2470 4.700 6.031 3.213 +70910CXY CXY 2471 4.756 7.127 2.169 +70911CXY CXY 2472 5.372 6.764 5.204 +70912CXY CXY 2473 4.591 7.356 5.832 +70913CXY CXY 2474 4.434 6.854 9.303 +70914CXY CXY 2475 3.903 7.593 8.943 +70915CXY CXY 2476 4.102 6.120 7.505 +70916CXY CXY 2477 5.111 6.612 8.152 +70917CXY CXY 2478 4.971 9.251 3.190 +70918CXY CXY 2479 4.366 7.691 3.749 +70919CXY CXY 2480 4.827 7.991 7.680 +70920CXY CXY 2481 4.521 9.269 8.937 +70921CXY CXY 2482 3.967 10.872 0.817 +70922CXY CXY 2483 4.607 10.205 3.717 +70923CXY CXY 2484 4.669 10.264 2.044 +70924CXY CXY 2485 3.935 9.703 6.580 +70925CXY CXY 2486 5.211 10.415 6.501 +70926CXY CXY 2487 3.995 9.712 8.249 +70927CXY CXY 2488 7.004 11.057 0.355 +70928CXY CXY 2489 7.540 12.043 2.647 +70929CXY CXY 2490 7.414 11.843 6.010 +70930CXY CXY 2491 6.012 14.519 1.490 +70931CXY CXY 2492 7.378 12.940 3.189 +70932CXY CXY 2493 6.513 13.156 2.490 +70933CXY CXY 2494 6.204 13.998 2.165 +70934CXY CXY 2495 6.941 14.221 5.185 +70935CXY CXY 2496 6.587 13.324 6.160 +70936CXY CXY 2497 6.987 12.830 6.823 +70937CXY CXY 2498 5.762 13.961 6.972 +70938CXY CXY 2499 6.973 1.077 0.642 +70939CXY CXY 2500 5.677 0.573 2.931 +70940CXY CXY 2501 5.912 1.607 3.628 +70941CXY CXY 2502 6.208 0.949 5.607 +70942CXY CXY 2503 6.763 1.690 8.156 +70943CXY CXY 2504 6.652 0.024 9.761 +70944CXY CXY 2505 5.602 3.411 0.377 +70945CXY CXY 2506 6.188 3.719 1.213 +70946CXY CXY 2507 6.187 1.992 0.469 +70947CXY CXY 2508 7.472 3.671 1.133 +70948CXY CXY 2509 7.397 2.506 2.075 +70949CXY CXY 2510 6.743 2.847 4.869 +70950CXY CXY 2511 6.304 2.750 7.361 +70951CXY CXY 2512 6.013 2.494 8.206 +70952CXY CXY 2513 6.458 3.418 8.144 +70953CXY CXY 2514 7.461 3.671 9.994 +70954CXY CXY 2515 6.569 5.451 2.747 +70955CXY CXY 2516 5.997 5.103 4.061 +70956CXY CXY 2517 7.021 3.869 6.870 +70957CXY CXY 2518 7.287 4.228 8.829 +70958CXY CXY 2519 7.170 5.809 2.322 +70959CXY CXY 2520 6.203 7.036 3.516 +70960CXY CXY 2521 6.761 6.093 3.960 +70961CXY CXY 2522 5.905 7.186 6.851 +70962CXY CXY 2523 5.687 7.416 8.524 +70963CXY CXY 2524 7.322 9.478 2.554 +70964CXY CXY 2525 6.183 8.028 5.062 +70965CXY CXY 2526 7.053 9.209 4.272 +70966CXY CXY 2527 5.732 7.965 3.780 +70967CXY CXY 2528 6.792 10.101 0.597 +70968CXY CXY 2529 7.114 10.088 5.127 +70969CXY CXY 2530 5.979 10.288 8.505 +70970CXY CXY 2531 7.105 10.119 9.504 +70971CXY CXY 2532 7.831 12.112 4.949 +70972CXY CXY 2533 8.509 11.248 3.809 +70973CXY CXY 2534 8.644 12.477 4.707 +70974CXY CXY 2535 7.588 11.661 6.697 +70975CXY CXY 2536 8.269 11.832 7.003 +70976CXY CXY 2537 9.270 12.548 6.740 +70977CXY CXY 2538 7.665 13.718 1.231 +70978CXY CXY 2539 9.195 13.618 1.592 +70979CXY CXY 2540 8.183 13.231 3.193 +70980CXY CXY 2541 7.628 14.110 2.809 +70981CXY CXY 2542 8.519 13.404 4.662 +70982CXY CXY 2543 8.558 13.150 5.440 +70983CXY CXY 2544 8.679 14.297 4.602 +70984CXY CXY 2545 8.136 12.810 8.049 +70985CXY CXY 2546 9.144 13.471 8.666 +70986CXY CXY 2547 7.817 0.316 1.228 +70987CXY CXY 2548 7.827 0.316 3.097 +70988CXY CXY 2549 9.016 0.543 2.530 +70989CXY CXY 2550 8.241 0.364 3.892 +70990CXY CXY 2551 9.309 0.395 5.329 +70991CXY CXY 2552 7.741 0.377 6.561 +70992CXY CXY 2553 7.919 1.834 7.195 +70993CXY CXY 2554 9.362 1.902 7.772 +70994CXY CXY 2555 8.517 2.474 0.883 +70995CXY CXY 2556 7.644 2.555 1.311 +70996CXY CXY 2557 9.118 3.671 2.139 +70997CXY CXY 2558 8.959 2.919 3.093 +70998CXY CXY 2559 8.467 2.302 5.434 +70999CXY CXY 2560 9.179 3.276 6.787 +71000CXY CXY 2561 8.493 2.550 8.935 +71001CXY CXY 2562 8.596 4.687 3.025 +71002CXY CXY 2563 7.611 4.819 5.431 +71003CXY CXY 2564 7.792 5.816 5.171 +71004CXY CXY 2565 8.647 7.000 4.968 +71005CXY CXY 2566 8.414 6.495 5.915 +71006CXY CXY 2567 9.072 5.712 6.739 +71007CXY CXY 2568 7.923 9.098 0.404 +71008CXY CXY 2569 8.868 7.898 4.115 +71009CXY CXY 2570 8.507 9.096 4.031 +71010CXY CXY 2571 8.283 8.425 5.851 +71011CXY CXY 2572 8.626 8.436 8.965 +71012CXY CXY 2573 8.590 9.063 9.834 +71013CXY CXY 2574 9.154 8.906 10.142 +71014CXY CXY 2575 9.232 9.481 1.956 +71015CXY CXY 2576 8.605 10.344 5.236 +71016CXY CXY 2577 10.822 11.535 1.407 +71017CXY CXY 2578 10.671 12.320 0.352 +71018CXY CXY 2579 10.758 12.721 1.098 +71019CXY CXY 2580 10.069 12.062 6.502 +71020CXY CXY 2581 9.652 11.730 9.207 +71021CXY CXY 2582 10.141 11.920 9.974 +71022CXY CXY 2583 9.606 13.509 7.911 +71023CXY CXY 2584 10.591 1.665 7.012 +71024CXY CXY 2585 10.794 2.899 0.702 +71025CXY CXY 2586 9.426 2.963 1.652 +71026CXY CXY 2587 10.954 3.105 1.879 +71027CXY CXY 2588 9.422 3.025 9.034 +71028CXY CXY 2589 10.541 2.832 9.760 +71029CXY CXY 2590 11.025 2.487 9.581 +71030CXY CXY 2591 10.113 4.778 1.371 +71031CXY CXY 2592 9.961 4.872 9.556 +71032CXY CXY 2593 10.483 7.360 1.620 +71033CXY CXY 2594 9.731 7.386 2.277 +71034CXY CXY 2595 10.741 6.846 2.821 +71035CXY CXY 2596 10.832 6.586 1.900 +71036CXY CXY 2597 10.110 7.330 3.885 +71037CXY CXY 2598 9.505 5.821 4.088 +71038CXY CXY 2599 10.484 7.410 7.254 +71039CXY CXY 2600 10.235 8.243 3.118 +71040CXY CXY 2601 9.842 8.389 5.336 +71041CXY CXY 2602 10.302 7.891 5.704 +71042CXY CXY 2603 10.570 8.525 8.436 +71043CXY CXY 2604 10.183 7.535 9.805 +71044CXY CXY 2605 9.560 10.507 5.338 + 14.58334 14.58334 10.31198 0.00000 0.00000 0.00000 0.00000 7.29167 7.29167 diff --git a/tests/test_data/DNA-std/DNA-nw_renamed.pdb b/tests/test_data/DNA-std/DNA-nw_renamed.pdb new file mode 100755 index 00000000..25f37306 --- /dev/null +++ b/tests/test_data/DNA-std/DNA-nw_renamed.pdb @@ -0,0 +1,2611 @@ +HEADER +TITLE MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWriter +CRYST1 145.833 145.833 145.833 60.00 60.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H5T DG A 1 73.010 64.430 -4.170 1.00 0.00 SEGA H +ATOM 2 O5' DG A 1 73.070 65.210 -4.750 1.00 0.00 SEGA O +ATOM 3 C5' DG A 1 74.300 65.180 -5.470 1.00 0.00 SEGA C +ATOM 4 H5'1 DG A 1 74.170 65.690 -6.420 1.00 0.00 SEGA H +ATOM 5 H5'2 DG A 1 74.560 64.140 -5.680 1.00 0.00 SEGA H +ATOM 6 C4' DG A 1 75.490 65.840 -4.730 1.00 0.00 SEGA C +ATOM 7 H4' DG A 1 76.380 65.690 -5.350 1.00 0.00 SEGA H +ATOM 8 O4' DG A 1 75.260 67.230 -4.580 1.00 0.00 SEGA O +ATOM 9 C1' DG A 1 75.170 67.580 -3.200 1.00 0.00 SEGA C +ATOM 10 H1' DG A 1 76.090 68.070 -2.880 1.00 0.00 SEGA H +ATOM 11 N9 DG A 1 74.010 68.480 -3.030 1.00 0.00 SEGA N +ATOM 12 C8 DG A 1 72.680 68.150 -3.020 1.00 0.00 SEGA C +ATOM 13 H8 DG A 1 72.330 67.130 -3.050 1.00 0.00 SEGA H +ATOM 14 N7 DG A 1 71.870 69.170 -3.010 1.00 0.00 SEGA N +ATOM 15 C5 DG A 1 72.730 70.270 -2.940 1.00 0.00 SEGA C +ATOM 16 C6 DG A 1 72.460 71.690 -2.890 1.00 0.00 SEGA C +ATOM 17 O6 DG A 1 71.390 72.280 -2.900 1.00 0.00 SEGA O +ATOM 18 N1 DG A 1 73.600 72.460 -2.840 1.00 0.00 SEGA N +ATOM 19 H1 DG A 1 73.470 73.450 -2.790 1.00 0.00 SEGA H +ATOM 20 C2 DG A 1 74.860 71.950 -2.810 1.00 0.00 SEGA C +ATOM 21 N2 DG A 1 75.850 72.800 -2.860 1.00 0.00 SEGA N +ATOM 22 H21 DG A 1 75.670 73.800 -2.800 1.00 0.00 SEGA H +ATOM 23 H22 DG A 1 76.760 72.430 -2.640 1.00 0.00 SEGA H +ATOM 24 N3 DG A 1 75.160 70.650 -2.910 1.00 0.00 SEGA N +ATOM 25 C4 DG A 1 74.050 69.860 -2.950 1.00 0.00 SEGA C +ATOM 26 C3' DG A 1 75.770 65.270 -3.340 1.00 0.00 SEGA C +ATOM 27 H3' DG A 1 75.340 64.270 -3.230 1.00 0.00 SEGA H +ATOM 28 C2' DG A 1 75.020 66.250 -2.450 1.00 0.00 SEGA C +ATOM 29 H2'1 DG A 1 73.980 65.950 -2.370 1.00 0.00 SEGA H +ATOM 30 H2'2 DG A 1 75.430 66.320 -1.450 1.00 0.00 SEGA H +ATOM 31 O3' DG A 1 77.170 65.200 -3.150 1.00 0.00 SEGA O +ATOM 32 P DA A 2 77.870 64.970 -1.740 1.00 0.00 SEGA P +ATOM 33 O1P DA A 2 79.180 64.330 -1.980 1.00 0.00 SEGA O +ATOM 34 O2P DA A 2 76.900 64.320 -0.830 1.00 0.00 SEGA O +ATOM 35 O5' DA A 2 78.110 66.480 -1.280 1.00 0.00 SEGA O +ATOM 36 C5' DA A 2 78.960 67.320 -2.050 1.00 0.00 SEGA C +ATOM 37 H5'1 DA A 2 78.500 67.550 -3.010 1.00 0.00 SEGA H +ATOM 38 H5'2 DA A 2 79.900 66.790 -2.240 1.00 0.00 SEGA H +ATOM 39 C4' DA A 2 79.310 68.630 -1.340 1.00 0.00 SEGA C +ATOM 40 H4' DA A 2 80.080 69.130 -1.930 1.00 0.00 SEGA H +ATOM 41 O4' DA A 2 78.170 69.480 -1.270 1.00 0.00 SEGA O +ATOM 42 C1' DA A 2 77.880 69.750 0.100 1.00 0.00 SEGA C +ATOM 43 H1' DA A 2 78.270 70.740 0.370 1.00 0.00 SEGA H +ATOM 44 N9 DA A 2 76.410 69.720 0.280 1.00 0.00 SEGA N +ATOM 45 C8 DA A 2 75.560 68.650 0.240 1.00 0.00 SEGA C +ATOM 46 H8 DA A 2 75.930 67.630 0.150 1.00 0.00 SEGA H +ATOM 47 N7 DA A 2 74.290 68.950 0.300 1.00 0.00 SEGA N +ATOM 48 C5 DA A 2 74.320 70.350 0.460 1.00 0.00 SEGA C +ATOM 49 C6 DA A 2 73.350 71.360 0.600 1.00 0.00 SEGA C +ATOM 50 N6 DA A 2 72.050 71.140 0.610 1.00 0.00 SEGA N +ATOM 51 H61 DA A 2 71.440 71.930 0.750 1.00 0.00 SEGA H +ATOM 52 H62 DA A 2 71.720 70.190 0.610 1.00 0.00 SEGA H +ATOM 53 N1 DA A 2 73.690 72.640 0.750 1.00 0.00 SEGA N +ATOM 54 C2 DA A 2 74.980 72.930 0.770 1.00 0.00 SEGA C +ATOM 55 H2 DA A 2 75.240 73.950 0.990 1.00 0.00 SEGA H +ATOM 56 N3 DA A 2 76.010 72.110 0.600 1.00 0.00 SEGA N +ATOM 57 C4 DA A 2 75.610 70.820 0.460 1.00 0.00 SEGA C +ATOM 58 C3' DA A 2 79.850 68.400 0.070 1.00 0.00 SEGA C +ATOM 59 H3' DA A 2 80.170 67.370 0.210 1.00 0.00 SEGA H +ATOM 60 C2' DA A 2 78.600 68.690 0.910 1.00 0.00 SEGA C +ATOM 61 H2'1 DA A 2 78.010 67.780 0.990 1.00 0.00 SEGA H +ATOM 62 H2'2 DA A 2 78.840 69.040 1.910 1.00 0.00 SEGA H +ATOM 63 O3' DA A 2 80.940 69.280 0.270 1.00 0.00 SEGA O +ATOM 64 P DG A 3 81.660 69.470 1.680 1.00 0.00 SEGA P +ATOM 65 O1P DG A 3 83.060 69.910 1.420 1.00 0.00 SEGA O +ATOM 66 O2P DG A 3 81.390 68.310 2.550 1.00 0.00 SEGA O +ATOM 67 O5' DG A 3 80.840 70.730 2.220 1.00 0.00 SEGA O +ATOM 68 C5' DG A 3 80.840 71.930 1.470 1.00 0.00 SEGA C +ATOM 69 H5'1 DG A 3 80.080 71.880 0.680 1.00 0.00 SEGA H +ATOM 70 H5'2 DG A 3 81.800 72.040 0.980 1.00 0.00 SEGA H +ATOM 71 C4' DG A 3 80.620 73.180 2.300 1.00 0.00 SEGA C +ATOM 72 H4' DG A 3 81.160 73.960 1.760 1.00 0.00 SEGA H +ATOM 73 O4' DG A 3 79.250 73.550 2.400 1.00 0.00 SEGA O +ATOM 74 C1' DG A 3 78.790 73.320 3.720 1.00 0.00 SEGA C +ATOM 75 H1' DG A 3 78.530 74.280 4.180 1.00 0.00 SEGA H +ATOM 76 N9 DG A 3 77.580 72.450 3.740 1.00 0.00 SEGA N +ATOM 77 C8 DG A 3 77.510 71.080 3.730 1.00 0.00 SEGA C +ATOM 78 H8 DG A 3 78.380 70.440 3.650 1.00 0.00 SEGA H +ATOM 79 N7 DG A 3 76.300 70.600 3.850 1.00 0.00 SEGA N +ATOM 80 C5 DG A 3 75.500 71.760 3.900 1.00 0.00 SEGA C +ATOM 81 C6 DG A 3 74.080 71.910 3.970 1.00 0.00 SEGA C +ATOM 82 O6 DG A 3 73.200 71.040 3.980 1.00 0.00 SEGA O +ATOM 83 N1 DG A 3 73.670 73.230 4.010 1.00 0.00 SEGA N +ATOM 84 H1 DG A 3 72.680 73.420 4.080 1.00 0.00 SEGA H +ATOM 85 C2 DG A 3 74.520 74.280 3.930 1.00 0.00 SEGA C +ATOM 86 N2 DG A 3 73.990 75.480 3.930 1.00 0.00 SEGA N +ATOM 87 H21 DG A 3 72.980 75.600 4.030 1.00 0.00 SEGA H +ATOM 88 H22 DG A 3 74.590 76.270 3.890 1.00 0.00 SEGA H +ATOM 89 N3 DG A 3 75.840 74.190 3.830 1.00 0.00 SEGA N +ATOM 90 C4 DG A 3 76.280 72.890 3.830 1.00 0.00 SEGA C +ATOM 91 C3' DG A 3 81.200 73.120 3.720 1.00 0.00 SEGA C +ATOM 92 H3' DG A 3 81.950 72.330 3.810 1.00 0.00 SEGA H +ATOM 93 C2' DG A 3 79.960 72.710 4.500 1.00 0.00 SEGA C +ATOM 94 H2'1 DG A 3 79.910 71.630 4.510 1.00 0.00 SEGA H +ATOM 95 H2'2 DG A 3 79.960 73.050 5.530 1.00 0.00 SEGA H +ATOM 96 O3' DG A 3 81.810 74.380 3.990 1.00 0.00 SEGA O +ATOM 97 P DA A 4 82.000 74.970 5.460 1.00 0.00 SEGA P +ATOM 98 O1P DA A 4 83.040 76.020 5.430 1.00 0.00 SEGA O +ATOM 99 O2P DA A 4 82.180 73.840 6.400 1.00 0.00 SEGA O +ATOM 100 O5' DA A 4 80.580 75.650 5.720 1.00 0.00 SEGA O +ATOM 101 C5' DA A 4 80.150 76.720 4.900 1.00 0.00 SEGA C +ATOM 102 H5'1 DA A 4 79.810 76.330 3.940 1.00 0.00 SEGA H +ATOM 103 H5'2 DA A 4 80.990 77.400 4.710 1.00 0.00 SEGA H +ATOM 104 C4' DA A 4 79.030 77.550 5.530 1.00 0.00 SEGA C +ATOM 105 H4' DA A 4 78.900 78.460 4.930 1.00 0.00 SEGA H +ATOM 106 O4' DA A 4 77.800 76.830 5.560 1.00 0.00 SEGA O +ATOM 107 C1' DA A 4 77.380 76.610 6.910 1.00 0.00 SEGA C +ATOM 108 H1' DA A 4 76.570 77.300 7.170 1.00 0.00 SEGA H +ATOM 109 N9 DA A 4 76.930 75.210 7.080 1.00 0.00 SEGA N +ATOM 110 C8 DA A 4 77.690 74.070 7.100 1.00 0.00 SEGA C +ATOM 111 H8 DA A 4 78.770 74.090 7.030 1.00 0.00 SEGA H +ATOM 112 N7 DA A 4 77.010 72.960 7.220 1.00 0.00 SEGA N +ATOM 113 C5 DA A 4 75.690 73.410 7.260 1.00 0.00 SEGA C +ATOM 114 C6 DA A 4 74.420 72.780 7.340 1.00 0.00 SEGA C +ATOM 115 N6 DA A 4 74.230 71.480 7.340 1.00 0.00 SEGA N +ATOM 116 H61 DA A 4 73.280 71.120 7.340 1.00 0.00 SEGA H +ATOM 117 H62 DA A 4 75.010 70.840 7.210 1.00 0.00 SEGA H +ATOM 118 N1 DA A 4 73.300 73.500 7.350 1.00 0.00 SEGA N +ATOM 119 C2 DA A 4 73.400 74.820 7.320 1.00 0.00 SEGA C +ATOM 120 H2 DA A 4 72.460 75.360 7.330 1.00 0.00 SEGA H +ATOM 121 N3 DA A 4 74.500 75.560 7.260 1.00 0.00 SEGA N +ATOM 122 C4 DA A 4 75.630 74.780 7.210 1.00 0.00 SEGA C +ATOM 123 C3' DA A 4 79.390 77.950 6.960 1.00 0.00 SEGA C +ATOM 124 H3' DA A 4 80.460 77.840 7.130 1.00 0.00 SEGA H +ATOM 125 C2' DA A 4 78.610 76.920 7.770 1.00 0.00 SEGA C +ATOM 126 H2'1 DA A 4 79.240 76.040 7.910 1.00 0.00 SEGA H +ATOM 127 H2'2 DA A 4 78.300 77.290 8.740 1.00 0.00 SEGA H +ATOM 128 O3' DA A 4 79.030 79.300 7.190 1.00 0.00 SEGA O +ATOM 129 P DT A 5 79.060 79.970 8.630 1.00 0.00 SEGA P +ATOM 130 O1P DT A 5 79.400 81.390 8.450 1.00 0.00 SEGA O +ATOM 131 O2P DT A 5 79.860 79.140 9.560 1.00 0.00 SEGA O +ATOM 132 O5' DT A 5 77.530 79.830 9.040 1.00 0.00 SEGA O +ATOM 133 C5' DT A 5 76.520 80.400 8.220 1.00 0.00 SEGA C +ATOM 134 H5'1 DT A 5 76.510 79.900 7.250 1.00 0.00 SEGA H +ATOM 135 H5'2 DT A 5 76.750 81.450 8.050 1.00 0.00 SEGA H +ATOM 136 C4' DT A 5 75.120 80.310 8.830 1.00 0.00 SEGA C +ATOM 137 H4' DT A 5 74.440 80.860 8.180 1.00 0.00 SEGA H +ATOM 138 O4' DT A 5 74.710 78.950 8.910 1.00 0.00 SEGA O +ATOM 139 C1' DT A 5 74.430 78.620 10.260 1.00 0.00 SEGA C +ATOM 140 H1' DT A 5 73.350 78.730 10.430 1.00 0.00 SEGA H +ATOM 141 N1 DT A 5 74.860 77.210 10.500 1.00 0.00 SEGA N +ATOM 142 C6 DT A 5 76.200 76.870 10.560 1.00 0.00 SEGA C +ATOM 143 H6 DT A 5 76.950 77.650 10.480 1.00 0.00 SEGA H +ATOM 144 C5 DT A 5 76.590 75.580 10.700 1.00 0.00 SEGA C +ATOM 145 C7 DT A 5 78.070 75.240 10.790 1.00 0.00 SEGA C +ATOM 146 H71 DT A 5 78.680 76.140 10.760 1.00 0.00 SEGA H +ATOM 147 H72 DT A 5 78.260 74.710 11.720 1.00 0.00 SEGA H +ATOM 148 H73 DT A 5 78.340 74.580 9.970 1.00 0.00 SEGA H +ATOM 149 C4 DT A 5 75.600 74.500 10.770 1.00 0.00 SEGA C +ATOM 150 O4 DT A 5 75.850 73.300 10.860 1.00 0.00 SEGA O +ATOM 151 N3 DT A 5 74.300 74.920 10.710 1.00 0.00 SEGA N +ATOM 152 H3 DT A 5 73.580 74.210 10.730 1.00 0.00 SEGA H +ATOM 153 C2 DT A 5 73.870 76.220 10.570 1.00 0.00 SEGA C +ATOM 154 O2 DT A 5 72.670 76.450 10.500 1.00 0.00 SEGA O +ATOM 155 C3' DT A 5 75.080 80.920 10.230 1.00 0.00 SEGA C +ATOM 156 H3' DT A 5 75.950 81.550 10.420 1.00 0.00 SEGA H +ATOM 157 C2' DT A 5 75.150 79.670 11.110 1.00 0.00 SEGA C +ATOM 158 H2'1 DT A 5 76.190 79.420 11.280 1.00 0.00 SEGA H +ATOM 159 H2'2 DT A 5 74.660 79.810 12.070 1.00 0.00 SEGA H +ATOM 160 O3' DT A 5 73.900 81.700 10.380 1.00 0.00 SEGA O +ATOM 161 P DG A 6 73.490 82.360 11.770 1.00 0.00 SEGA P +ATOM 162 O1P DG A 6 72.770 83.630 11.490 1.00 0.00 SEGA O +ATOM 163 O2P DG A 6 74.650 82.390 12.680 1.00 0.00 SEGA O +ATOM 164 O5' DG A 6 72.430 81.290 12.290 1.00 0.00 SEGA O +ATOM 165 C5' DG A 6 71.210 81.100 11.580 1.00 0.00 SEGA C +ATOM 166 H5'1 DG A 6 71.420 80.650 10.610 1.00 0.00 SEGA H +ATOM 167 H5'2 DG A 6 70.750 82.070 11.400 1.00 0.00 SEGA H +ATOM 168 C4' DG A 6 70.180 80.240 12.320 1.00 0.00 SEGA C +ATOM 169 H4' DG A 6 69.230 80.360 11.800 1.00 0.00 SEGA H +ATOM 170 O4' DG A 6 70.540 78.860 12.280 1.00 0.00 SEGA O +ATOM 171 C1' DG A 6 70.630 78.360 13.600 1.00 0.00 SEGA C +ATOM 172 H1' DG A 6 69.720 77.830 13.870 1.00 0.00 SEGA H +ATOM 173 N9 DG A 6 71.800 77.460 13.700 1.00 0.00 SEGA N +ATOM 174 C8 DG A 6 73.130 77.830 13.690 1.00 0.00 SEGA C +ATOM 175 H8 DG A 6 73.430 78.860 13.540 1.00 0.00 SEGA H +ATOM 176 N7 DG A 6 73.970 76.850 13.900 1.00 0.00 SEGA N +ATOM 177 C5 DG A 6 73.130 75.730 14.000 1.00 0.00 SEGA C +ATOM 178 C6 DG A 6 73.440 74.340 14.200 1.00 0.00 SEGA C +ATOM 179 O6 DG A 6 74.540 73.810 14.330 1.00 0.00 SEGA O +ATOM 180 N1 DG A 6 72.330 73.530 14.260 1.00 0.00 SEGA N +ATOM 181 H1 DG A 6 72.470 72.540 14.380 1.00 0.00 SEGA H +ATOM 182 C2 DG A 6 71.060 73.980 14.140 1.00 0.00 SEGA C +ATOM 183 N2 DG A 6 70.120 73.080 14.220 1.00 0.00 SEGA N +ATOM 184 H21 DG A 6 70.340 72.090 14.330 1.00 0.00 SEGA H +ATOM 185 H22 DG A 6 69.160 73.370 14.100 1.00 0.00 SEGA H +ATOM 186 N3 DG A 6 70.710 75.250 13.930 1.00 0.00 SEGA N +ATOM 187 C4 DG A 6 71.800 76.090 13.870 1.00 0.00 SEGA C +ATOM 188 C3' DG A 6 69.990 80.670 13.780 1.00 0.00 SEGA C +ATOM 189 H3' DG A 6 70.420 81.660 13.970 1.00 0.00 SEGA H +ATOM 190 C2' DG A 6 70.790 79.600 14.500 1.00 0.00 SEGA C +ATOM 191 H2'1 DG A 6 71.830 79.930 14.540 1.00 0.00 SEGA H +ATOM 192 H2'2 DG A 6 70.450 79.410 15.510 1.00 0.00 SEGA H +ATOM 193 O3' DG A 6 68.600 80.720 14.050 1.00 0.00 SEGA O +ATOM 194 P DC A 7 67.970 80.780 15.510 1.00 0.00 SEGA P +ATOM 195 O1P DC A 7 66.660 81.460 15.440 1.00 0.00 SEGA O +ATOM 196 O2P DC A 7 68.940 81.260 16.510 1.00 0.00 SEGA O +ATOM 197 O5' DC A 7 67.700 79.250 15.850 1.00 0.00 SEGA O +ATOM 198 C5' DC A 7 66.890 78.440 15.010 1.00 0.00 SEGA C +ATOM 199 H5'1 DC A 7 67.440 78.200 14.090 1.00 0.00 SEGA H +ATOM 200 H5'2 DC A 7 66.000 79.010 14.720 1.00 0.00 SEGA H +ATOM 201 C4' DC A 7 66.430 77.150 15.690 1.00 0.00 SEGA C +ATOM 202 H4' DC A 7 65.600 76.760 15.100 1.00 0.00 SEGA H +ATOM 203 O4' DC A 7 67.460 76.170 15.720 1.00 0.00 SEGA O +ATOM 204 C1' DC A 7 67.830 75.860 17.050 1.00 0.00 SEGA C +ATOM 205 H1' DC A 7 67.440 74.860 17.320 1.00 0.00 SEGA H +ATOM 206 N1 DC A 7 69.320 75.870 17.160 1.00 0.00 SEGA N +ATOM 207 C6 DC A 7 70.030 77.040 17.060 1.00 0.00 SEGA C +ATOM 208 H6 DC A 7 69.500 77.960 16.870 1.00 0.00 SEGA H +ATOM 209 C5 DC A 7 71.370 77.040 17.200 1.00 0.00 SEGA C +ATOM 210 H5 DC A 7 71.920 77.970 17.150 1.00 0.00 SEGA H +ATOM 211 C4 DC A 7 72.010 75.800 17.420 1.00 0.00 SEGA C +ATOM 212 N4 DC A 7 73.310 75.750 17.510 1.00 0.00 SEGA N +ATOM 213 H41 DC A 7 73.750 74.860 17.680 1.00 0.00 SEGA H +ATOM 214 H42 DC A 7 73.820 76.620 17.510 1.00 0.00 SEGA H +ATOM 215 N3 DC A 7 71.370 74.650 17.480 1.00 0.00 SEGA N +ATOM 216 C2 DC A 7 70.010 74.660 17.370 1.00 0.00 SEGA C +ATOM 217 O2 DC A 7 69.430 73.590 17.470 1.00 0.00 SEGA O +ATOM 218 C3' DC A 7 65.940 77.400 17.130 1.00 0.00 SEGA C +ATOM 219 H3' DC A 7 65.800 78.470 17.300 1.00 0.00 SEGA H +ATOM 220 C2' DC A 7 67.140 76.910 17.940 1.00 0.00 SEGA C +ATOM 221 H2'1 DC A 7 67.800 77.750 18.140 1.00 0.00 SEGA H +ATOM 222 H2'2 DC A 7 66.860 76.470 18.890 1.00 0.00 SEGA H +ATOM 223 O3' DC A 7 64.700 76.750 17.350 1.00 0.00 SEGA O +ATOM 224 P DT A 8 64.070 76.540 18.820 1.00 0.00 SEGA P +ATOM 225 O1P DT A 8 62.610 76.340 18.650 1.00 0.00 SEGA O +ATOM 226 O2P DT A 8 64.560 77.590 19.750 1.00 0.00 SEGA O +ATOM 227 O5' DT A 8 64.740 75.140 19.200 1.00 0.00 SEGA O +ATOM 228 C5' DT A 8 64.590 74.010 18.340 1.00 0.00 SEGA C +ATOM 229 H5'1 DT A 8 65.070 74.210 17.380 1.00 0.00 SEGA H +ATOM 230 H5'2 DT A 8 63.530 73.840 18.160 1.00 0.00 SEGA H +ATOM 231 C4' DT A 8 65.200 72.730 18.920 1.00 0.00 SEGA C +ATOM 232 H4' DT A 8 64.950 71.910 18.260 1.00 0.00 SEGA H +ATOM 233 O4' DT A 8 66.610 72.830 19.000 1.00 0.00 SEGA O +ATOM 234 C1' DT A 8 67.050 72.440 20.290 1.00 0.00 SEGA C +ATOM 235 H1' DT A 8 67.260 71.370 20.310 1.00 0.00 SEGA H +ATOM 236 N1 DT A 8 68.270 73.230 20.590 1.00 0.00 SEGA N +ATOM 237 C6 DT A 8 68.200 74.600 20.650 1.00 0.00 SEGA C +ATOM 238 H6 DT A 8 67.230 75.080 20.580 1.00 0.00 SEGA H +ATOM 239 C5 DT A 8 69.330 75.360 20.760 1.00 0.00 SEGA C +ATOM 240 C7 DT A 8 69.200 76.870 20.810 1.00 0.00 SEGA C +ATOM 241 H71 DT A 8 68.160 77.180 20.830 1.00 0.00 SEGA H +ATOM 242 H72 DT A 8 69.710 77.230 21.700 1.00 0.00 SEGA H +ATOM 243 H73 DT A 8 69.700 77.290 19.930 1.00 0.00 SEGA H +ATOM 244 C4 DT A 8 70.630 74.740 20.810 1.00 0.00 SEGA C +ATOM 245 O4 DT A 8 71.710 75.340 20.860 1.00 0.00 SEGA O +ATOM 246 N3 DT A 8 70.630 73.370 20.760 1.00 0.00 SEGA N +ATOM 247 H3 DT A 8 71.530 72.890 20.800 1.00 0.00 SEGA H +ATOM 248 C2 DT A 8 69.510 72.570 20.640 1.00 0.00 SEGA C +ATOM 249 O2 DT A 8 69.630 71.350 20.580 1.00 0.00 SEGA O +ATOM 250 C3' DT A 8 64.660 72.430 20.320 1.00 0.00 SEGA C +ATOM 251 H3' DT A 8 63.830 73.090 20.580 1.00 0.00 SEGA H +ATOM 252 C2' DT A 8 65.860 72.740 21.210 1.00 0.00 SEGA C +ATOM 253 H2'1 DT A 8 65.820 73.780 21.500 1.00 0.00 SEGA H +ATOM 254 H2'2 DT A 8 65.900 72.120 22.100 1.00 0.00 SEGA H +ATOM 255 O3' DT A 8 64.200 71.080 20.350 1.00 0.00 SEGA O +ATOM 256 P DA A 9 63.660 70.400 21.680 1.00 0.00 SEGA P +ATOM 257 O1P DA A 9 62.760 69.300 21.260 1.00 0.00 SEGA O +ATOM 258 O2P DA A 9 63.160 71.440 22.600 1.00 0.00 SEGA O +ATOM 259 O5' DA A 9 64.980 69.760 22.260 1.00 0.00 SEGA O +ATOM 260 C5' DA A 9 65.710 68.790 21.510 1.00 0.00 SEGA C +ATOM 261 H5'1 DA A 9 66.030 69.210 20.560 1.00 0.00 SEGA H +ATOM 262 H5'2 DA A 9 65.070 67.930 21.310 1.00 0.00 SEGA H +ATOM 263 C4' DA A 9 66.940 68.300 22.260 1.00 0.00 SEGA C +ATOM 264 H4' DA A 9 67.350 67.430 21.740 1.00 0.00 SEGA H +ATOM 265 O4' DA A 9 67.930 69.310 22.290 1.00 0.00 SEGA O +ATOM 266 C1' DA A 9 68.540 69.320 23.560 1.00 0.00 SEGA C +ATOM 267 H1' DA A 9 69.340 68.580 23.620 1.00 0.00 SEGA H +ATOM 268 N9 DA A 9 69.030 70.680 23.820 1.00 0.00 SEGA N +ATOM 269 C8 DA A 9 68.290 71.830 23.910 1.00 0.00 SEGA C +ATOM 270 H8 DA A 9 67.210 71.840 23.850 1.00 0.00 SEGA H +ATOM 271 N7 DA A 9 68.990 72.920 24.060 1.00 0.00 SEGA N +ATOM 272 C5 DA A 9 70.300 72.420 24.100 1.00 0.00 SEGA C +ATOM 273 C6 DA A 9 71.560 73.020 24.260 1.00 0.00 SEGA C +ATOM 274 N6 DA A 9 71.720 74.320 24.390 1.00 0.00 SEGA N +ATOM 275 H61 DA A 9 72.660 74.700 24.500 1.00 0.00 SEGA H +ATOM 276 H62 DA A 9 70.910 74.900 24.480 1.00 0.00 SEGA H +ATOM 277 N1 DA A 9 72.680 72.300 24.280 1.00 0.00 SEGA N +ATOM 278 C2 DA A 9 72.570 70.990 24.150 1.00 0.00 SEGA C +ATOM 279 H2 DA A 9 73.500 70.430 24.180 1.00 0.00 SEGA H +ATOM 280 N3 DA A 9 71.460 70.260 23.970 1.00 0.00 SEGA N +ATOM 281 C4 DA A 9 70.350 71.060 23.960 1.00 0.00 SEGA C +ATOM 282 C3' DA A 9 66.630 67.900 23.710 1.00 0.00 SEGA C +ATOM 283 H3' DA A 9 65.560 67.980 23.930 1.00 0.00 SEGA H +ATOM 284 C2' DA A 9 67.390 68.960 24.490 1.00 0.00 SEGA C +ATOM 285 H2'1 DA A 9 66.730 69.810 24.660 1.00 0.00 SEGA H +ATOM 286 H2'2 DA A 9 67.760 68.590 25.430 1.00 0.00 SEGA H +ATOM 287 O3' DA A 9 67.060 66.570 23.910 1.00 0.00 SEGA O +ATOM 288 P DA A 10 67.080 65.870 25.340 1.00 0.00 SEGA P +ATOM 289 O1P DA A 10 66.790 64.450 25.050 1.00 0.00 SEGA O +ATOM 290 O2P DA A 10 66.200 66.640 26.250 1.00 0.00 SEGA O +ATOM 291 O5' DA A 10 68.600 66.060 25.790 1.00 0.00 SEGA O +ATOM 292 C5' DA A 10 69.660 65.470 25.050 1.00 0.00 SEGA C +ATOM 293 H5'1 DA A 10 69.780 65.990 24.100 1.00 0.00 SEGA H +ATOM 294 H5'2 DA A 10 69.390 64.430 24.830 1.00 0.00 SEGA H +ATOM 295 C4' DA A 10 71.010 65.430 25.780 1.00 0.00 SEGA C +ATOM 296 H4' DA A 10 71.650 64.730 25.230 1.00 0.00 SEGA H +ATOM 297 O4' DA A 10 71.660 66.700 25.810 1.00 0.00 SEGA O +ATOM 298 C1' DA A 10 71.740 67.180 27.150 1.00 0.00 SEGA C +ATOM 299 H1' DA A 10 72.770 67.130 27.510 1.00 0.00 SEGA H +ATOM 300 N9 DA A 10 71.250 68.580 27.200 1.00 0.00 SEGA N +ATOM 301 C8 DA A 10 69.940 68.980 27.120 1.00 0.00 SEGA C +ATOM 302 H8 DA A 10 69.150 68.260 26.960 1.00 0.00 SEGA H +ATOM 303 N7 DA A 10 69.740 70.260 27.250 1.00 0.00 SEGA N +ATOM 304 C5 DA A 10 71.050 70.750 27.410 1.00 0.00 SEGA C +ATOM 305 C6 DA A 10 71.610 72.040 27.570 1.00 0.00 SEGA C +ATOM 306 N6 DA A 10 70.930 73.160 27.650 1.00 0.00 SEGA N +ATOM 307 H61 DA A 10 71.450 74.030 27.740 1.00 0.00 SEGA H +ATOM 308 H62 DA A 10 69.930 73.130 27.670 1.00 0.00 SEGA H +ATOM 309 N1 DA A 10 72.930 72.210 27.620 1.00 0.00 SEGA N +ATOM 310 C2 DA A 10 73.700 71.150 27.530 1.00 0.00 SEGA C +ATOM 311 H2 DA A 10 74.760 71.360 27.550 1.00 0.00 SEGA H +ATOM 312 N3 DA A 10 73.350 69.860 27.420 1.00 0.00 SEGA N +ATOM 313 C4 DA A 10 71.980 69.740 27.350 1.00 0.00 SEGA C +ATOM 314 C3' DA A 10 70.900 64.930 27.220 1.00 0.00 SEGA C +ATOM 315 H3' DA A 10 69.980 64.370 27.380 1.00 0.00 SEGA H +ATOM 316 C2' DA A 10 70.850 66.250 27.980 1.00 0.00 SEGA C +ATOM 317 H2'1 DA A 10 69.820 66.570 28.020 1.00 0.00 SEGA H +ATOM 318 H2'2 DA A 10 71.210 66.160 29.000 1.00 0.00 SEGA H +ATOM 319 O3' DA A 10 72.000 64.090 27.520 1.00 0.00 SEGA O +ATOM 320 P DC A 11 72.370 63.620 29.000 1.00 0.00 SEGA P +ATOM 321 O1P DC A 11 73.090 62.330 28.910 1.00 0.00 SEGA O +ATOM 322 O2P DC A 11 71.240 63.810 29.930 1.00 0.00 SEGA O +ATOM 323 O5' DC A 11 73.440 64.740 29.320 1.00 0.00 SEGA O +ATOM 324 C5' DC A 11 74.620 64.840 28.550 1.00 0.00 SEGA C +ATOM 325 H5'1 DC A 11 74.390 65.340 27.610 1.00 0.00 SEGA H +ATOM 326 H5'2 DC A 11 75.010 63.850 28.330 1.00 0.00 SEGA H +ATOM 327 C4' DC A 11 75.690 65.620 29.310 1.00 0.00 SEGA C +ATOM 328 H4' DC A 11 76.630 65.500 28.780 1.00 0.00 SEGA H +ATOM 329 O4' DC A 11 75.340 66.990 29.340 1.00 0.00 SEGA O +ATOM 330 C1' DC A 11 75.190 67.410 30.690 1.00 0.00 SEGA C +ATOM 331 H1' DC A 11 76.090 67.950 31.010 1.00 0.00 SEGA H +ATOM 332 N1 DC A 11 73.990 68.300 30.780 1.00 0.00 SEGA N +ATOM 333 C6 DC A 11 72.710 67.800 30.690 1.00 0.00 SEGA C +ATOM 334 H6 DC A 11 72.570 66.730 30.580 1.00 0.00 SEGA H +ATOM 335 C5 DC A 11 71.650 68.630 30.700 1.00 0.00 SEGA C +ATOM 336 H5 DC A 11 70.640 68.240 30.610 1.00 0.00 SEGA H +ATOM 337 C4 DC A 11 71.900 70.020 30.820 1.00 0.00 SEGA C +ATOM 338 N4 DC A 11 70.900 70.850 30.810 1.00 0.00 SEGA N +ATOM 339 H41 DC A 11 71.090 71.850 30.890 1.00 0.00 SEGA H +ATOM 340 H42 DC A 11 69.960 70.500 30.660 1.00 0.00 SEGA H +ATOM 341 N3 DC A 11 73.110 70.530 30.880 1.00 0.00 SEGA N +ATOM 342 C2 DC A 11 74.170 69.690 30.850 1.00 0.00 SEGA C +ATOM 343 O2 DC A 11 75.300 70.190 30.830 1.00 0.00 SEGA O +ATOM 344 C3' DC A 11 75.910 65.110 30.730 1.00 0.00 SEGA C +ATOM 345 H3' DC A 11 75.500 64.110 30.860 1.00 0.00 SEGA H +ATOM 346 C2' DC A 11 75.090 66.120 31.530 1.00 0.00 SEGA C +ATOM 347 H2'1 DC A 11 74.080 65.750 31.610 1.00 0.00 SEGA H +ATOM 348 H2'2 DC A 11 75.470 66.260 32.530 1.00 0.00 SEGA H +ATOM 349 O3' DC A 11 77.320 65.090 30.940 1.00 0.00 SEGA O +ATOM 350 P DC A 12 77.980 64.980 32.380 1.00 0.00 SEGA P +ATOM 351 O1P DC A 12 79.340 64.400 32.230 1.00 0.00 SEGA O +ATOM 352 O2P DC A 12 77.040 64.330 33.310 1.00 0.00 SEGA O +ATOM 353 O5' DC A 12 78.120 66.520 32.730 1.00 0.00 SEGA O +ATOM 354 C5' DC A 12 78.930 67.360 31.920 1.00 0.00 SEGA C +ATOM 355 H5'1 DC A 12 78.400 67.630 31.000 1.00 0.00 SEGA H +ATOM 356 H5'2 DC A 12 79.840 66.830 31.640 1.00 0.00 SEGA H +ATOM 357 C4' DC A 12 79.370 68.640 32.640 1.00 0.00 SEGA C +ATOM 358 H4' DC A 12 80.210 69.060 32.100 1.00 0.00 SEGA H +ATOM 359 O4' DC A 12 78.300 69.580 32.650 1.00 0.00 SEGA O +ATOM 360 C1' DC A 12 77.910 69.850 33.990 1.00 0.00 SEGA C +ATOM 361 H1' DC A 12 78.340 70.810 34.310 1.00 0.00 SEGA H +ATOM 362 N1 DC A 12 76.420 69.900 34.060 1.00 0.00 SEGA N +ATOM 363 C6 DC A 12 75.660 68.760 33.970 1.00 0.00 SEGA C +ATOM 364 H6 DC A 12 76.150 67.810 33.800 1.00 0.00 SEGA H +ATOM 365 C5 DC A 12 74.310 68.820 34.070 1.00 0.00 SEGA C +ATOM 366 H5 DC A 12 73.720 67.920 34.010 1.00 0.00 SEGA H +ATOM 367 C4 DC A 12 73.730 70.100 34.260 1.00 0.00 SEGA C +ATOM 368 N4 DC A 12 72.440 70.220 34.360 1.00 0.00 SEGA N +ATOM 369 H41 DC A 12 72.050 71.140 34.470 1.00 0.00 SEGA H +ATOM 370 H42 DC A 12 71.840 69.410 34.290 1.00 0.00 SEGA H +ATOM 371 N3 DC A 12 74.430 71.210 34.320 1.00 0.00 SEGA N +ATOM 372 C2 DC A 12 75.780 71.140 34.230 1.00 0.00 SEGA C +ATOM 373 O2 DC A 12 76.420 72.190 34.310 1.00 0.00 SEGA O +ATOM 374 C3' DC A 12 79.800 68.350 34.080 1.00 0.00 SEGA C +ATOM 375 H3' DC A 12 80.020 67.290 34.220 1.00 0.00 SEGA H +ATOM 376 C2' DC A 12 78.540 68.730 34.840 1.00 0.00 SEGA C +ATOM 377 H2'1 DC A 12 77.900 67.850 34.910 1.00 0.00 SEGA H +ATOM 378 H2'2 DC A 12 78.740 69.060 35.840 1.00 0.00 SEGA H +ATOM 379 O3' DC A 12 80.960 69.100 34.390 1.00 0.00 SEGA O +ATOM 380 P DC A 13 81.530 69.260 35.870 1.00 0.00 SEGA P +ATOM 381 O1P DC A 13 83.010 69.370 35.780 1.00 0.00 SEGA O +ATOM 382 O2P DC A 13 80.920 68.240 36.750 1.00 0.00 SEGA O +ATOM 383 O5' DC A 13 80.910 70.680 36.220 1.00 0.00 SEGA O +ATOM 384 C5' DC A 13 81.210 71.820 35.410 1.00 0.00 SEGA C +ATOM 385 H5'1 DC A 13 80.750 71.700 34.430 1.00 0.00 SEGA H +ATOM 386 H5'2 DC A 13 82.290 71.880 35.270 1.00 0.00 SEGA H +ATOM 387 C4' DC A 13 80.750 73.140 36.020 1.00 0.00 SEGA C +ATOM 388 H4' DC A 13 81.180 73.950 35.430 1.00 0.00 SEGA H +ATOM 389 O4' DC A 13 79.320 73.240 35.990 1.00 0.00 SEGA O +ATOM 390 C1' DC A 13 78.820 73.360 37.320 1.00 0.00 SEGA C +ATOM 391 H1' DC A 13 78.590 74.410 37.540 1.00 0.00 SEGA H +ATOM 392 N1 DC A 13 77.600 72.510 37.440 1.00 0.00 SEGA N +ATOM 393 C6 DC A 13 77.680 71.150 37.310 1.00 0.00 SEGA C +ATOM 394 H6 DC A 13 78.650 70.720 37.110 1.00 0.00 SEGA H +ATOM 395 C5 DC A 13 76.570 70.380 37.380 1.00 0.00 SEGA C +ATOM 396 H5 DC A 13 76.630 69.310 37.230 1.00 0.00 SEGA H +ATOM 397 C4 DC A 13 75.340 71.040 37.620 1.00 0.00 SEGA C +ATOM 398 N4 DC A 13 74.240 70.350 37.700 1.00 0.00 SEGA N +ATOM 399 H41 DC A 13 73.380 70.870 37.820 1.00 0.00 SEGA H +ATOM 400 H42 DC A 13 74.240 69.360 37.520 1.00 0.00 SEGA H +ATOM 401 N3 DC A 13 75.230 72.350 37.750 1.00 0.00 SEGA N +ATOM 402 C2 DC A 13 76.350 73.110 37.640 1.00 0.00 SEGA C +ATOM 403 O2 DC A 13 76.220 74.320 37.750 1.00 0.00 SEGA O +ATOM 404 C3' DC A 13 81.230 73.290 37.470 1.00 0.00 SEGA C +ATOM 405 H3' DC A 13 82.030 72.590 37.690 1.00 0.00 SEGA H +ATOM 406 C2' DC A 13 79.960 72.900 38.230 1.00 0.00 SEGA C +ATOM 407 H2'1 DC A 13 79.970 71.830 38.380 1.00 0.00 SEGA H +ATOM 408 H2'2 DC A 13 79.900 73.380 39.200 1.00 0.00 SEGA H +ATOM 409 O3' DC A 13 81.690 74.610 37.670 1.00 0.00 SEGA O +ATOM 410 P DT A 14 82.010 75.200 39.120 1.00 0.00 SEGA P +ATOM 411 O1P DT A 14 82.970 76.310 38.990 1.00 0.00 SEGA O +ATOM 412 O2P DT A 14 82.310 74.100 40.060 1.00 0.00 SEGA O +ATOM 413 O5' DT A 14 80.590 75.820 39.460 1.00 0.00 SEGA O +ATOM 414 C5' DT A 14 80.050 76.830 38.610 1.00 0.00 SEGA C +ATOM 415 H5'1 DT A 14 79.710 76.390 37.670 1.00 0.00 SEGA H +ATOM 416 H5'2 DT A 14 80.820 77.570 38.390 1.00 0.00 SEGA H +ATOM 417 C4' DT A 14 78.880 77.560 39.270 1.00 0.00 SEGA C +ATOM 418 H4' DT A 14 78.640 78.430 38.670 1.00 0.00 SEGA H +ATOM 419 O4' DT A 14 77.730 76.740 39.320 1.00 0.00 SEGA O +ATOM 420 C1' DT A 14 77.300 76.600 40.660 1.00 0.00 SEGA C +ATOM 421 H1' DT A 14 76.470 77.280 40.850 1.00 0.00 SEGA H +ATOM 422 N1 DT A 14 76.880 75.190 40.880 1.00 0.00 SEGA N +ATOM 423 C6 DT A 14 77.800 74.160 40.920 1.00 0.00 SEGA C +ATOM 424 H6 DT A 14 78.850 74.390 40.840 1.00 0.00 SEGA H +ATOM 425 C5 DT A 14 77.400 72.870 41.050 1.00 0.00 SEGA C +ATOM 426 C7 DT A 14 78.450 71.770 41.130 1.00 0.00 SEGA C +ATOM 427 H71 DT A 14 79.460 72.180 41.140 1.00 0.00 SEGA H +ATOM 428 H72 DT A 14 78.300 71.210 42.060 1.00 0.00 SEGA H +ATOM 429 H73 DT A 14 78.330 71.080 40.290 1.00 0.00 SEGA H +ATOM 430 C4 DT A 14 75.990 72.520 41.110 1.00 0.00 SEGA C +ATOM 431 O4 DT A 14 75.530 71.380 41.150 1.00 0.00 SEGA O +ATOM 432 N3 DT A 14 75.140 73.610 41.080 1.00 0.00 SEGA N +ATOM 433 H3 DT A 14 74.140 73.440 41.140 1.00 0.00 SEGA H +ATOM 434 C2 DT A 14 75.510 74.930 40.980 1.00 0.00 SEGA C +ATOM 435 O2 DT A 14 74.650 75.810 41.020 1.00 0.00 SEGA O +ATOM 436 C3' DT A 14 79.250 78.030 40.680 1.00 0.00 SEGA C +ATOM 437 H3' DT A 14 80.320 77.910 40.860 1.00 0.00 SEGA H +ATOM 438 C2' DT A 14 78.480 77.030 41.540 1.00 0.00 SEGA C +ATOM 439 H2'1 DT A 14 79.150 76.210 41.770 1.00 0.00 SEGA H +ATOM 440 H2'2 DT A 14 78.130 77.460 42.470 1.00 0.00 SEGA H +ATOM 441 O3' DT A 14 78.900 79.390 40.850 1.00 0.00 SEGA O +ATOM 442 P DG A 15 78.990 80.100 42.280 1.00 0.00 SEGA P +ATOM 443 O1P DG A 15 79.320 81.520 42.050 1.00 0.00 SEGA O +ATOM 444 O2P DG A 15 79.840 79.290 43.160 1.00 0.00 SEGA O +ATOM 445 O5' DG A 15 77.480 79.960 42.760 1.00 0.00 SEGA O +ATOM 446 C5' DG A 15 76.410 80.480 41.980 1.00 0.00 SEGA C +ATOM 447 H5'1 DG A 15 76.350 79.950 41.030 1.00 0.00 SEGA H +ATOM 448 H5'2 DG A 15 76.610 81.530 41.780 1.00 0.00 SEGA H +ATOM 449 C4' DG A 15 75.070 80.370 42.690 1.00 0.00 SEGA C +ATOM 450 H4' DG A 15 74.370 81.000 42.160 1.00 0.00 SEGA H +ATOM 451 O4' DG A 15 74.560 79.030 42.700 1.00 0.00 SEGA O +ATOM 452 C1' DG A 15 74.350 78.590 44.030 1.00 0.00 SEGA C +ATOM 453 H1' DG A 15 73.300 78.700 44.310 1.00 0.00 SEGA H +ATOM 454 N9 DG A 15 74.760 77.180 44.180 1.00 0.00 SEGA N +ATOM 455 C8 DG A 15 76.030 76.660 44.230 1.00 0.00 SEGA C +ATOM 456 H8 DG A 15 76.900 77.300 44.210 1.00 0.00 SEGA H +ATOM 457 N7 DG A 15 76.090 75.360 44.290 1.00 0.00 SEGA N +ATOM 458 C5 DG A 15 74.740 74.980 44.330 1.00 0.00 SEGA C +ATOM 459 C6 DG A 15 74.120 73.680 44.410 1.00 0.00 SEGA C +ATOM 460 O6 DG A 15 74.630 72.560 44.410 1.00 0.00 SEGA O +ATOM 461 N1 DG A 15 72.740 73.740 44.490 1.00 0.00 SEGA N +ATOM 462 H1 DG A 15 72.250 72.870 44.580 1.00 0.00 SEGA H +ATOM 463 C2 DG A 15 72.030 74.890 44.460 1.00 0.00 SEGA C +ATOM 464 N2 DG A 15 70.740 74.780 44.580 1.00 0.00 SEGA N +ATOM 465 H21 DG A 15 70.300 73.860 44.660 1.00 0.00 SEGA H +ATOM 466 H22 DG A 15 70.200 75.620 44.630 1.00 0.00 SEGA H +ATOM 467 N3 DG A 15 72.550 76.110 44.340 1.00 0.00 SEGA N +ATOM 468 C4 DG A 15 73.920 76.090 44.290 1.00 0.00 SEGA C +ATOM 469 C3' DG A 15 75.130 80.860 44.140 1.00 0.00 SEGA C +ATOM 470 H3' DG A 15 76.030 81.450 44.320 1.00 0.00 SEGA H +ATOM 471 C2' DG A 15 75.200 79.530 44.890 1.00 0.00 SEGA C +ATOM 472 H2'1 DG A 15 76.240 79.210 44.930 1.00 0.00 SEGA H +ATOM 473 H2'2 DG A 15 74.810 79.590 45.900 1.00 0.00 SEGA H +ATOM 474 O3' DG A 15 73.970 81.640 44.380 1.00 0.00 SEGA O +ATOM 475 P DA A 16 73.530 82.110 45.830 1.00 0.00 SEGA P +ATOM 476 O1P DA A 16 72.880 83.420 45.680 1.00 0.00 SEGA O +ATOM 477 O2P DA A 16 74.660 81.980 46.780 1.00 0.00 SEGA O +ATOM 478 O5' DA A 16 72.440 81.010 46.160 1.00 0.00 SEGA O +ATOM 479 C5' DA A 16 71.290 80.870 45.340 1.00 0.00 SEGA C +ATOM 480 H5'1 DA A 16 71.560 80.370 44.410 1.00 0.00 SEGA H +ATOM 481 H5'2 DA A 16 70.910 81.870 45.100 1.00 0.00 SEGA H +ATOM 482 C4' DA A 16 70.150 80.110 46.000 1.00 0.00 SEGA C +ATOM 483 H4' DA A 16 69.250 80.300 45.410 1.00 0.00 SEGA H +ATOM 484 O4' DA A 16 70.380 78.710 46.050 1.00 0.00 SEGA O +ATOM 485 C1' DA A 16 70.560 78.290 47.400 1.00 0.00 SEGA C +ATOM 486 H1' DA A 16 69.680 77.720 47.720 1.00 0.00 SEGA H +ATOM 487 N9 DA A 16 71.770 77.440 47.520 1.00 0.00 SEGA N +ATOM 488 C8 DA A 16 73.090 77.810 47.450 1.00 0.00 SEGA C +ATOM 489 H8 DA A 16 73.390 78.840 47.310 1.00 0.00 SEGA H +ATOM 490 N7 DA A 16 73.940 76.830 47.600 1.00 0.00 SEGA N +ATOM 491 C5 DA A 16 73.100 75.720 47.740 1.00 0.00 SEGA C +ATOM 492 C6 DA A 16 73.310 74.330 47.900 1.00 0.00 SEGA C +ATOM 493 N6 DA A 16 74.490 73.750 47.960 1.00 0.00 SEGA N +ATOM 494 H61 DA A 16 74.560 72.750 48.000 1.00 0.00 SEGA H +ATOM 495 H62 DA A 16 75.320 74.330 47.950 1.00 0.00 SEGA H +ATOM 496 N1 DA A 16 72.280 73.480 47.970 1.00 0.00 SEGA N +ATOM 497 C2 DA A 16 71.050 73.980 47.930 1.00 0.00 SEGA C +ATOM 498 H2 DA A 16 70.240 73.270 48.000 1.00 0.00 SEGA H +ATOM 499 N3 DA A 16 70.700 75.260 47.820 1.00 0.00 SEGA N +ATOM 500 C4 DA A 16 71.780 76.080 47.700 1.00 0.00 SEGA C +ATOM 501 C3' DA A 16 69.890 80.600 47.430 1.00 0.00 SEGA C +ATOM 502 H3' DA A 16 70.290 81.600 47.590 1.00 0.00 SEGA H +ATOM 503 C2' DA A 16 70.660 79.570 48.230 1.00 0.00 SEGA C +ATOM 504 H2'1 DA A 16 71.690 79.900 48.340 1.00 0.00 SEGA H +ATOM 505 H2'2 DA A 16 70.240 79.430 49.220 1.00 0.00 SEGA H +ATOM 506 O3' DA A 16 68.490 80.610 47.640 1.00 0.00 SEGA O +ATOM 507 P DT A 17 67.820 80.880 49.060 1.00 0.00 SEGA P +ATOM 508 O1P DT A 17 66.540 81.580 48.830 1.00 0.00 SEGA O +ATOM 509 O2P DT A 17 68.810 81.500 49.970 1.00 0.00 SEGA O +ATOM 510 O5' DT A 17 67.550 79.390 49.560 1.00 0.00 SEGA O +ATOM 511 C5' DT A 17 66.670 78.540 48.820 1.00 0.00 SEGA C +ATOM 512 H5'1 DT A 17 67.110 78.320 47.850 1.00 0.00 SEGA H +ATOM 513 H5'2 DT A 17 65.730 79.070 48.650 1.00 0.00 SEGA H +ATOM 514 C4' DT A 17 66.360 77.230 49.540 1.00 0.00 SEGA C +ATOM 515 H4' DT A 17 65.530 76.760 49.010 1.00 0.00 SEGA H +ATOM 516 O4' DT A 17 67.480 76.340 49.510 1.00 0.00 SEGA O +ATOM 517 C1' DT A 17 67.860 76.010 50.840 1.00 0.00 SEGA C +ATOM 518 H1' DT A 17 67.420 75.040 51.110 1.00 0.00 SEGA H +ATOM 519 N1 DT A 17 69.350 75.930 50.940 1.00 0.00 SEGA N +ATOM 520 C6 DT A 17 70.120 77.080 50.910 1.00 0.00 SEGA C +ATOM 521 H6 DT A 17 69.630 78.030 50.750 1.00 0.00 SEGA H +ATOM 522 C5 DT A 17 71.470 77.040 51.070 1.00 0.00 SEGA C +ATOM 523 C7 DT A 17 72.260 78.330 51.060 1.00 0.00 SEGA C +ATOM 524 H71 DT A 17 71.610 79.200 51.030 1.00 0.00 SEGA H +ATOM 525 H72 DT A 17 72.850 78.370 51.970 1.00 0.00 SEGA H +ATOM 526 H73 DT A 17 72.950 78.330 50.210 1.00 0.00 SEGA H +ATOM 527 C4 DT A 17 72.150 75.760 51.270 1.00 0.00 SEGA C +ATOM 528 O4 DT A 17 73.360 75.620 51.460 1.00 0.00 SEGA O +ATOM 529 N3 DT A 17 71.330 74.660 51.230 1.00 0.00 SEGA N +ATOM 530 H3 DT A 17 71.770 73.750 51.330 1.00 0.00 SEGA H +ATOM 531 C2 DT A 17 69.960 74.670 51.070 1.00 0.00 SEGA C +ATOM 532 O2 DT A 17 69.350 73.610 51.040 1.00 0.00 SEGA O +ATOM 533 C3' DT A 17 65.940 77.450 51.000 1.00 0.00 SEGA C +ATOM 534 H3' DT A 17 65.690 78.500 51.180 1.00 0.00 SEGA H +ATOM 535 C2' DT A 17 67.230 77.090 51.730 1.00 0.00 SEGA C +ATOM 536 H2'1 DT A 17 67.840 77.990 51.780 1.00 0.00 SEGA H +ATOM 537 H2'2 DT A 17 67.060 76.740 52.740 1.00 0.00 SEGA H +ATOM 538 O3' DT A 17 64.800 76.650 51.290 1.00 0.00 SEGA O +ATOM 539 P DC A 18 64.280 76.350 52.780 1.00 0.00 SEGA P +ATOM 540 O1P DC A 18 62.840 76.040 52.720 1.00 0.00 SEGA O +ATOM 541 O2P DC A 18 64.770 77.370 53.730 1.00 0.00 SEGA O +ATOM 542 O5' DC A 18 65.050 75.000 53.070 1.00 0.00 SEGA O +ATOM 543 C5' DC A 18 64.800 73.870 52.250 1.00 0.00 SEGA C +ATOM 544 H5'1 DC A 18 65.280 73.990 51.280 1.00 0.00 SEGA H +ATOM 545 H5'2 DC A 18 63.720 73.770 52.100 1.00 0.00 SEGA H +ATOM 546 C4' DC A 18 65.280 72.560 52.880 1.00 0.00 SEGA C +ATOM 547 H4' DC A 18 64.880 71.750 52.280 1.00 0.00 SEGA H +ATOM 548 O4' DC A 18 66.700 72.490 52.870 1.00 0.00 SEGA O +ATOM 549 C1' DC A 18 67.190 72.410 54.190 1.00 0.00 SEGA C +ATOM 550 H1' DC A 18 67.470 71.370 54.400 1.00 0.00 SEGA H +ATOM 551 N1 DC A 18 68.370 73.300 54.340 1.00 0.00 SEGA N +ATOM 552 C6 DC A 18 68.240 74.670 54.280 1.00 0.00 SEGA C +ATOM 553 H6 DC A 18 67.260 75.100 54.130 1.00 0.00 SEGA H +ATOM 554 C5 DC A 18 69.330 75.470 54.410 1.00 0.00 SEGA C +ATOM 555 H5 DC A 18 69.220 76.550 54.360 1.00 0.00 SEGA H +ATOM 556 C4 DC A 18 70.580 74.840 54.580 1.00 0.00 SEGA C +ATOM 557 N4 DC A 18 71.660 75.560 54.680 1.00 0.00 SEGA N +ATOM 558 H41 DC A 18 72.540 75.070 54.760 1.00 0.00 SEGA H +ATOM 559 H42 DC A 18 71.590 76.560 54.630 1.00 0.00 SEGA H +ATOM 560 N3 DC A 18 70.740 73.530 54.630 1.00 0.00 SEGA N +ATOM 561 C2 DC A 18 69.650 72.740 54.510 1.00 0.00 SEGA C +ATOM 562 O2 DC A 18 69.820 71.530 54.580 1.00 0.00 SEGA O +ATOM 563 C3' DC A 18 64.770 72.390 54.320 1.00 0.00 SEGA C +ATOM 564 H3' DC A 18 63.960 73.080 54.530 1.00 0.00 SEGA H +ATOM 565 C2' DC A 18 66.020 72.800 55.100 1.00 0.00 SEGA C +ATOM 566 H2'1 DC A 18 65.980 73.870 55.290 1.00 0.00 SEGA H +ATOM 567 H2'2 DC A 18 66.100 72.290 56.050 1.00 0.00 SEGA H +ATOM 568 O3' DC A 18 64.310 71.060 54.500 1.00 0.00 SEGA O +ATOM 569 P DG A 19 63.980 70.480 55.950 1.00 0.00 SEGA P +ATOM 570 O1P DG A 19 62.980 69.390 55.840 1.00 0.00 SEGA O +ATOM 571 O2P DG A 19 63.740 71.590 56.900 1.00 0.00 SEGA O +ATOM 572 O5' DG A 19 65.390 69.830 56.290 1.00 0.00 SEGA O +ATOM 573 C5' DG A 19 65.940 68.820 55.460 1.00 0.00 SEGA C +ATOM 574 H5'1 DG A 19 66.370 69.270 54.560 1.00 0.00 SEGA H +ATOM 575 H5'2 DG A 19 65.140 68.140 55.140 1.00 0.00 SEGA H +ATOM 576 C4' DG A 19 67.000 67.980 56.180 1.00 0.00 SEGA C +ATOM 577 H4' DG A 19 67.160 67.080 55.580 1.00 0.00 SEGA H +ATOM 578 O4' DG A 19 68.240 68.660 56.300 1.00 0.00 SEGA O +ATOM 579 C1' DG A 19 68.510 68.950 57.660 1.00 0.00 SEGA C +ATOM 580 H1' DG A 19 69.290 68.280 58.030 1.00 0.00 SEGA H +ATOM 581 N9 DG A 19 68.990 70.360 57.760 1.00 0.00 SEGA N +ATOM 582 C8 DG A 19 68.240 71.520 57.750 1.00 0.00 SEGA C +ATOM 583 H8 DG A 19 67.160 71.490 57.690 1.00 0.00 SEGA H +ATOM 584 N7 DG A 19 68.940 72.620 57.830 1.00 0.00 SEGA N +ATOM 585 C5 DG A 19 70.260 72.160 57.900 1.00 0.00 SEGA C +ATOM 586 C6 DG A 19 71.510 72.860 58.010 1.00 0.00 SEGA C +ATOM 587 O6 DG A 19 71.710 74.080 58.050 1.00 0.00 SEGA O +ATOM 588 N1 DG A 19 72.610 72.030 58.100 1.00 0.00 SEGA N +ATOM 589 H1 DG A 19 73.520 72.470 58.170 1.00 0.00 SEGA H +ATOM 590 C2 DG A 19 72.530 70.680 58.080 1.00 0.00 SEGA C +ATOM 591 N2 DG A 19 73.650 70.030 58.200 1.00 0.00 SEGA N +ATOM 592 H21 DG A 19 74.540 70.520 58.230 1.00 0.00 SEGA H +ATOM 593 H22 DG A 19 73.610 69.030 58.170 1.00 0.00 SEGA H +ATOM 594 N3 DG A 19 71.410 69.980 57.970 1.00 0.00 SEGA N +ATOM 595 C4 DG A 19 70.300 70.780 57.870 1.00 0.00 SEGA C +ATOM 596 C3' DG A 19 66.540 67.570 57.580 1.00 0.00 SEGA C +ATOM 597 H3' DG A 19 65.450 67.660 57.680 1.00 0.00 SEGA H +ATOM 598 C2' DG A 19 67.220 68.660 58.420 1.00 0.00 SEGA C +ATOM 599 H2'1 DG A 19 66.570 69.540 58.450 1.00 0.00 SEGA H +ATOM 600 H2'2 DG A 19 67.410 68.350 59.440 1.00 0.00 SEGA H +ATOM 601 O3' DG A 19 66.910 66.210 57.800 1.00 0.00 SEGA O +ATOM 602 P DC A 20 67.070 65.570 59.240 1.00 0.00 SEGA P +ATOM 603 O1P DC A 20 66.960 64.090 59.130 1.00 0.00 SEGA O +ATOM 604 O2P DC A 20 66.200 66.270 60.200 1.00 0.00 SEGA O +ATOM 605 O5' DC A 20 68.580 65.930 59.560 1.00 0.00 SEGA O +ATOM 606 C5' DC A 20 69.640 65.450 58.730 1.00 0.00 SEGA C +ATOM 607 H5'1 DC A 20 69.680 66.030 57.810 1.00 0.00 SEGA H +ATOM 608 H5'2 DC A 20 69.450 64.410 58.470 1.00 0.00 SEGA H +ATOM 609 C4' DC A 20 70.990 65.510 59.440 1.00 0.00 SEGA C +ATOM 610 H4' DC A 20 71.710 64.930 58.860 1.00 0.00 SEGA H +ATOM 611 O4' DC A 20 71.450 66.850 59.520 1.00 0.00 SEGA O +ATOM 612 C1' DC A 20 71.650 67.220 60.870 1.00 0.00 SEGA C +ATOM 613 H1' DC A 20 72.710 67.120 61.120 1.00 0.00 SEGA H +ATOM 614 N1 DC A 20 71.180 68.620 61.060 1.00 0.00 SEGA N +ATOM 615 C6 DC A 20 69.860 68.950 60.920 1.00 0.00 SEGA C +ATOM 616 H6 DC A 20 69.140 68.170 60.700 1.00 0.00 SEGA H +ATOM 617 C5 DC A 20 69.450 70.240 61.030 1.00 0.00 SEGA C +ATOM 618 H5 DC A 20 68.410 70.490 60.910 1.00 0.00 SEGA H +ATOM 619 C4 DC A 20 70.450 71.210 61.270 1.00 0.00 SEGA C +ATOM 620 N4 DC A 20 70.130 72.470 61.310 1.00 0.00 SEGA N +ATOM 621 H41 DC A 20 70.880 73.140 61.420 1.00 0.00 SEGA H +ATOM 622 H42 DC A 20 69.190 72.750 61.090 1.00 0.00 SEGA H +ATOM 623 N3 DC A 20 71.720 70.930 61.420 1.00 0.00 SEGA N +ATOM 624 C2 DC A 20 72.120 69.640 61.310 1.00 0.00 SEGA C +ATOM 625 O2 DC A 20 73.310 69.390 61.490 1.00 0.00 SEGA O +ATOM 626 C3' DC A 20 70.900 64.920 60.850 1.00 0.00 SEGA C +ATOM 627 H3' DC A 20 69.970 64.360 60.980 1.00 0.00 SEGA H +ATOM 628 C2' DC A 20 70.850 66.190 61.690 1.00 0.00 SEGA C +ATOM 629 H2'1 DC A 20 69.810 66.490 61.810 1.00 0.00 SEGA H +ATOM 630 H2'2 DC A 20 71.280 66.050 62.670 1.00 0.00 SEGA H +ATOM 631 O3' DC A 20 72.000 64.060 61.100 1.00 0.00 SEGA O +ATOM 632 P DT A 21 72.350 63.500 62.550 1.00 0.00 SEGA P +ATOM 633 O1P DT A 21 73.050 62.200 62.390 1.00 0.00 SEGA O +ATOM 634 O2P DT A 21 71.170 63.580 63.430 1.00 0.00 SEGA O +ATOM 635 O5' DT A 21 73.400 64.590 63.020 1.00 0.00 SEGA O +ATOM 636 C5' DT A 21 74.600 64.800 62.280 1.00 0.00 SEGA C +ATOM 637 H5'1 DT A 21 74.360 65.280 61.330 1.00 0.00 SEGA H +ATOM 638 H5'2 DT A 21 75.040 63.830 62.060 1.00 0.00 SEGA H +ATOM 639 C4' DT A 21 75.630 65.640 63.030 1.00 0.00 SEGA C +ATOM 640 H4' DT A 21 76.590 65.540 62.520 1.00 0.00 SEGA H +ATOM 641 O4' DT A 21 75.240 67.010 63.020 1.00 0.00 SEGA O +ATOM 642 C1' DT A 21 75.090 67.470 64.350 1.00 0.00 SEGA C +ATOM 643 H1' DT A 21 76.010 67.960 64.670 1.00 0.00 SEGA H +ATOM 644 N1 DT A 21 73.940 68.420 64.440 1.00 0.00 SEGA N +ATOM 645 C6 DT A 21 72.640 67.970 64.370 1.00 0.00 SEGA C +ATOM 646 H6 DT A 21 72.460 66.920 64.160 1.00 0.00 SEGA H +ATOM 647 C5 DT A 21 71.590 68.810 64.530 1.00 0.00 SEGA C +ATOM 648 C7 DT A 21 70.180 68.270 64.470 1.00 0.00 SEGA C +ATOM 649 H71 DT A 21 70.160 67.190 64.310 1.00 0.00 SEGA H +ATOM 650 H72 DT A 21 69.670 68.500 65.400 1.00 0.00 SEGA H +ATOM 651 H73 DT A 21 69.640 68.750 63.650 1.00 0.00 SEGA H +ATOM 652 C4 DT A 21 71.810 70.230 64.750 1.00 0.00 SEGA C +ATOM 653 O4 DT A 21 70.920 71.060 64.930 1.00 0.00 SEGA O +ATOM 654 N3 DT A 21 73.130 70.620 64.760 1.00 0.00 SEGA N +ATOM 655 H3 DT A 21 73.330 71.610 64.820 1.00 0.00 SEGA H +ATOM 656 C2 DT A 21 74.220 69.780 64.620 1.00 0.00 SEGA C +ATOM 657 O2 DT A 21 75.350 70.240 64.690 1.00 0.00 SEGA O +ATOM 658 C3' DT A 21 75.790 65.180 64.490 1.00 0.00 SEGA C +ATOM 659 H3' DT A 21 75.380 64.180 64.640 1.00 0.00 SEGA H +ATOM 660 C2' DT A 21 74.890 66.210 65.180 1.00 0.00 SEGA C +ATOM 661 H2'1 DT A 21 73.880 65.820 65.130 1.00 0.00 SEGA H +ATOM 662 H2'2 DT A 21 75.130 66.400 66.220 1.00 0.00 SEGA H +ATOM 663 O3' DT A 21 77.160 65.170 64.880 1.00 0.00 SEGA O +ATOM 664 P DG A 22 77.650 65.330 66.380 1.00 0.00 SEGA P +ATOM 665 O1P DG A 22 79.030 64.800 66.510 1.00 0.00 SEGA O +ATOM 666 O2P DG A 22 76.610 64.880 67.340 1.00 0.00 SEGA O +ATOM 667 O5' DG A 22 77.730 66.910 66.460 1.00 0.00 SEGA O +ATOM 668 C5' DG A 22 78.630 67.640 65.640 1.00 0.00 SEGA C +ATOM 669 H5'1 DG A 22 78.100 68.050 64.780 1.00 0.00 SEGA H +ATOM 670 H5'2 DG A 22 79.410 66.990 65.260 1.00 0.00 SEGA H +ATOM 671 C4' DG A 22 79.300 68.790 66.410 1.00 0.00 SEGA C +ATOM 672 H4' DG A 22 80.150 69.120 65.820 1.00 0.00 SEGA H +ATOM 673 O4' DG A 22 78.400 69.880 66.560 1.00 0.00 SEGA O +ATOM 674 C1' DG A 22 77.900 69.910 67.890 1.00 0.00 SEGA C +ATOM 675 H1' DG A 22 78.230 70.850 68.350 1.00 0.00 SEGA H +ATOM 676 N9 DG A 22 76.410 69.890 67.910 1.00 0.00 SEGA N +ATOM 677 C8 DG A 22 75.550 68.820 67.910 1.00 0.00 SEGA C +ATOM 678 H8 DG A 22 75.920 67.810 67.800 1.00 0.00 SEGA H 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0.00 SEGA H +ATOM 696 O3' DG A 22 80.990 69.050 68.110 1.00 0.00 SEGA O +ATOM 697 P DA A 23 81.420 69.500 69.570 1.00 0.00 SEGA P +ATOM 698 O1P DA A 23 82.860 69.770 69.610 1.00 0.00 SEGA O +ATOM 699 O2P DA A 23 80.890 68.570 70.590 1.00 0.00 SEGA O +ATOM 700 O5' DA A 23 80.670 70.870 69.790 1.00 0.00 SEGA O +ATOM 701 C5' DA A 23 80.900 71.960 68.910 1.00 0.00 SEGA C +ATOM 702 H5'1 DA A 23 80.340 71.820 67.990 1.00 0.00 SEGA H +ATOM 703 H5'2 DA A 23 81.960 72.020 68.660 1.00 0.00 SEGA H +ATOM 704 C4' DA A 23 80.500 73.290 69.560 1.00 0.00 SEGA C +ATOM 705 H4' DA A 23 80.880 74.100 68.940 1.00 0.00 SEGA H +ATOM 706 O4' DA A 23 79.090 73.410 69.640 1.00 0.00 SEGA O +ATOM 707 C1' DA A 23 78.690 73.480 71.000 1.00 0.00 SEGA C +ATOM 708 H1' DA A 23 78.410 74.500 71.260 1.00 0.00 SEGA H +ATOM 709 N9 DA A 23 77.540 72.580 71.190 1.00 0.00 SEGA N +ATOM 710 C8 DA A 23 77.510 71.200 71.160 1.00 0.00 SEGA C +ATOM 711 H8 DA A 23 78.410 70.620 71.000 1.00 0.00 SEGA H +ATOM 712 N7 DA A 23 76.340 70.670 71.320 1.00 0.00 SEGA N +ATOM 713 C5 DA A 23 75.520 71.800 71.450 1.00 0.00 SEGA C +ATOM 714 C6 DA A 23 74.130 72.000 71.610 1.00 0.00 SEGA C +ATOM 715 N6 DA A 23 73.250 71.020 71.710 1.00 0.00 SEGA N +ATOM 716 H61 DA A 23 72.290 71.290 71.850 1.00 0.00 SEGA H +ATOM 717 H62 DA A 23 73.600 70.090 71.840 1.00 0.00 SEGA H +ATOM 718 N1 DA A 23 73.610 73.220 71.660 1.00 0.00 SEGA N +ATOM 719 C2 DA A 23 74.440 74.260 71.600 1.00 0.00 SEGA C +ATOM 720 H2 DA A 23 73.980 75.240 71.660 1.00 0.00 SEGA H +ATOM 721 N3 DA A 23 75.760 74.230 71.470 1.00 0.00 SEGA N +ATOM 722 C4 DA A 23 76.230 72.960 71.380 1.00 0.00 SEGA C +ATOM 723 C3' DA A 23 81.080 73.420 70.970 1.00 0.00 SEGA C +ATOM 724 H3' DA A 23 81.920 72.740 71.130 1.00 0.00 SEGA H +ATOM 725 C2' DA A 23 79.890 73.030 71.830 1.00 0.00 SEGA C +ATOM 726 H2'1 DA A 23 79.900 71.950 71.980 1.00 0.00 SEGA H +ATOM 727 H2'2 DA A 23 79.890 73.510 72.800 1.00 0.00 SEGA H +ATOM 728 O3' DA A 23 81.530 74.750 71.160 1.00 0.00 SEGA O +ATOM 729 P DT A 24 81.980 75.330 72.560 1.00 0.00 SEGA P +ATOM 730 O1P DT A 24 82.970 76.380 72.280 1.00 0.00 SEGA O +ATOM 731 O2P DT A 24 82.320 74.220 73.480 1.00 0.00 SEGA O +ATOM 732 O5' DT A 24 80.650 76.020 73.080 1.00 0.00 SEGA O +ATOM 733 C5' DT A 24 80.120 77.150 72.410 1.00 0.00 SEGA C +ATOM 734 H5'1 DT A 24 79.750 76.860 71.430 1.00 0.00 SEGA H +ATOM 735 H5'2 DT A 24 80.910 77.900 72.270 1.00 0.00 SEGA H +ATOM 736 C4' DT A 24 78.990 77.800 73.200 1.00 0.00 SEGA C +ATOM 737 H4' DT A 24 78.730 78.750 72.730 1.00 0.00 SEGA H +ATOM 738 O4' DT A 24 77.860 76.950 73.150 1.00 0.00 SEGA O +ATOM 739 C1' DT A 24 77.370 76.740 74.460 1.00 0.00 SEGA C +ATOM 740 H1' DT A 24 76.560 77.460 74.660 1.00 0.00 SEGA H +ATOM 741 N1 DT A 24 76.880 75.340 74.580 1.00 0.00 SEGA N +ATOM 742 C6 DT A 24 77.770 74.280 74.550 1.00 0.00 SEGA C +ATOM 743 H6 DT A 24 78.810 74.490 74.390 1.00 0.00 SEGA H +ATOM 744 C5 DT A 24 77.350 73.000 74.740 1.00 0.00 SEGA C +ATOM 745 C7 DT A 24 78.370 71.880 74.780 1.00 0.00 SEGA C 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1.00 0.00 SEGA O +ATOM 763 O2P DT A 25 79.830 79.060 77.420 1.00 0.00 SEGA O +ATOM 764 O5' DT A 25 77.570 79.870 76.800 1.00 0.00 SEGA O +ATOM 765 C5' DT A 25 76.610 80.500 75.960 1.00 0.00 SEGA C +ATOM 766 H5'1 DT A 25 76.600 80.030 74.980 1.00 0.00 SEGA H +ATOM 767 H5'2 DT A 25 76.890 81.550 75.830 1.00 0.00 SEGA H +ATOM 768 C4' DT A 25 75.210 80.450 76.570 1.00 0.00 SEGA C +ATOM 769 H4' DT A 25 74.550 81.100 75.990 1.00 0.00 SEGA H +ATOM 770 O4' DT A 25 74.700 79.110 76.540 1.00 0.00 SEGA O +ATOM 771 C1' DT A 25 74.440 78.660 77.860 1.00 0.00 SEGA C +ATOM 772 H1' DT A 25 73.380 78.800 78.080 1.00 0.00 SEGA H +ATOM 773 N1 DT A 25 74.820 77.220 77.980 1.00 0.00 SEGA N +ATOM 774 C6 DT A 25 76.150 76.830 78.050 1.00 0.00 SEGA C +ATOM 775 H6 DT A 25 76.920 77.590 78.010 1.00 0.00 SEGA H +ATOM 776 C5 DT A 25 76.500 75.530 78.150 1.00 0.00 SEGA C +ATOM 777 C7 DT A 25 77.960 75.140 78.230 1.00 0.00 SEGA C +ATOM 778 H71 DT A 25 78.600 76.020 78.210 1.00 0.00 SEGA H +ATOM 779 H72 DT A 25 78.140 74.590 79.150 1.00 0.00 SEGA H +ATOM 780 H73 DT A 25 78.220 74.490 77.390 1.00 0.00 SEGA H +ATOM 781 C4 DT A 25 75.480 74.480 78.170 1.00 0.00 SEGA C +ATOM 782 O4 DT A 25 75.720 73.280 78.240 1.00 0.00 SEGA O +ATOM 783 N3 DT A 25 74.180 74.940 78.100 1.00 0.00 SEGA N +ATOM 784 H3 DT A 25 73.440 74.250 78.130 1.00 0.00 SEGA H +ATOM 785 C2 DT A 25 73.800 76.260 77.980 1.00 0.00 SEGA C +ATOM 786 O2 DT A 25 72.600 76.540 77.910 1.00 0.00 SEGA O +ATOM 787 C3' DT A 25 75.220 80.930 78.030 1.00 0.00 SEGA C +ATOM 788 H3' DT A 25 76.140 81.490 78.250 1.00 0.00 SEGA H +ATOM 789 C2' DT A 25 75.240 79.600 78.780 1.00 0.00 SEGA C +ATOM 790 H2'1 DT A 25 76.270 79.300 78.910 1.00 0.00 SEGA H +ATOM 791 H2'2 DT A 25 74.780 79.660 79.750 1.00 0.00 SEGA H +ATOM 792 O3' DT A 25 74.110 81.760 78.290 1.00 0.00 SEGA O +ATOM 793 P DC A 26 73.690 82.220 79.750 1.00 0.00 SEGA P +ATOM 794 O1P DC A 26 73.110 83.580 79.690 1.00 0.00 SEGA O +ATOM 795 O2P DC A 26 74.810 82.000 80.690 1.00 0.00 SEGA O +ATOM 796 O5' DC A 26 72.550 81.170 80.080 1.00 0.00 SEGA O +ATOM 797 C5' DC A 26 71.390 81.070 79.270 1.00 0.00 SEGA C +ATOM 798 H5'1 DC A 26 71.650 80.660 78.290 1.00 0.00 SEGA H +ATOM 799 H5'2 DC A 26 70.980 82.070 79.110 1.00 0.00 SEGA H +ATOM 800 C4' DC A 26 70.300 80.210 79.910 1.00 0.00 SEGA C +ATOM 801 H4' DC A 26 69.370 80.350 79.350 1.00 0.00 SEGA H +ATOM 802 O4' DC A 26 70.650 78.830 79.870 1.00 0.00 SEGA O +ATOM 803 C1' DC A 26 70.720 78.310 81.190 1.00 0.00 SEGA C +ATOM 804 H1' DC A 26 69.790 77.790 81.420 1.00 0.00 SEGA H +ATOM 805 N1 DC A 26 71.890 77.380 81.290 1.00 0.00 SEGA N +ATOM 806 C6 DC A 26 73.160 77.880 81.190 1.00 0.00 SEGA C +ATOM 807 H6 DC A 26 73.300 78.930 81.010 1.00 0.00 SEGA H +ATOM 808 C5 DC A 26 74.240 77.050 81.280 1.00 0.00 SEGA C +ATOM 809 H5 DC A 26 75.230 77.440 81.170 1.00 0.00 SEGA H +ATOM 810 C4 DC A 26 73.970 75.670 81.450 1.00 0.00 SEGA C +ATOM 811 N4 DC A 26 74.960 74.840 81.530 1.00 0.00 SEGA N +ATOM 812 H41 DC A 26 74.750 73.850 81.620 1.00 0.00 SEGA H +ATOM 813 H42 DC A 26 75.900 75.160 81.420 1.00 0.00 SEGA H +ATOM 814 N3 DC A 26 72.750 75.170 81.550 1.00 0.00 SEGA N +ATOM 815 C2 DC A 26 71.690 76.000 81.450 1.00 0.00 SEGA C +ATOM 816 O2 DC A 26 70.560 75.510 81.520 1.00 0.00 SEGA O +ATOM 817 C3' DC A 26 70.050 80.600 81.370 1.00 0.00 SEGA C +ATOM 818 H3' DC A 26 70.460 81.590 81.570 1.00 0.00 SEGA H +ATOM 819 C2' DC A 26 70.850 79.530 82.100 1.00 0.00 SEGA C +ATOM 820 H2'1 DC A 26 71.870 79.880 82.200 1.00 0.00 SEGA H +ATOM 821 H2'2 DC A 26 70.470 79.330 83.090 1.00 0.00 SEGA H +ATOM 822 O3' DC A 26 68.660 80.610 81.640 1.00 0.00 SEGA O +ATOM 823 P DC A 27 68.070 80.760 83.110 1.00 0.00 SEGA P +ATOM 824 O1P DC A 27 66.810 81.520 83.020 1.00 0.00 SEGA O +ATOM 825 O2P DC A 27 69.120 81.240 84.030 1.00 0.00 SEGA O +ATOM 826 O5' DC A 27 67.730 79.250 83.460 1.00 0.00 SEGA O +ATOM 827 C5' DC A 27 66.870 78.490 82.620 1.00 0.00 SEGA C +ATOM 828 H5'1 DC A 27 67.350 78.320 81.660 1.00 0.00 SEGA H +ATOM 829 H5'2 DC A 27 65.950 79.060 82.450 1.00 0.00 SEGA H +ATOM 830 C4' DC A 27 66.470 77.140 83.220 1.00 0.00 SEGA C +ATOM 831 H4' DC A 27 65.660 76.720 82.620 1.00 0.00 SEGA H +ATOM 832 O4' DC A 27 67.580 76.240 83.210 1.00 0.00 SEGA O +ATOM 833 C1' DC A 27 67.910 75.860 84.530 1.00 0.00 SEGA C +ATOM 834 H1' DC A 27 67.500 74.860 84.740 1.00 0.00 SEGA H +ATOM 835 N1 DC A 27 69.400 75.850 84.700 1.00 0.00 SEGA N +ATOM 836 C6 DC A 27 70.120 77.010 84.600 1.00 0.00 SEGA C +ATOM 837 H6 DC A 27 69.600 77.930 84.380 1.00 0.00 SEGA H +ATOM 838 C5 DC A 27 71.460 77.010 84.800 1.00 0.00 SEGA C +ATOM 839 H5 DC A 27 72.020 77.930 84.740 1.00 0.00 SEGA H +ATOM 840 C4 DC A 27 72.060 75.770 85.100 1.00 0.00 SEGA C +ATOM 841 N4 DC A 27 73.340 75.690 85.290 1.00 0.00 SEGA N +ATOM 842 H41 DC A 27 73.740 74.770 85.430 1.00 0.00 SEGA H +ATOM 843 H42 DC A 27 73.920 76.510 85.170 1.00 0.00 SEGA H +ATOM 844 N3 DC A 27 71.400 74.640 85.190 1.00 0.00 SEGA N +ATOM 845 C2 DC A 27 70.060 74.650 84.990 1.00 0.00 SEGA C +ATOM 846 O2 DC A 27 69.460 73.590 85.110 1.00 0.00 SEGA O +ATOM 847 C3' DC A 27 65.980 77.300 84.670 1.00 0.00 SEGA C +ATOM 848 H3' DC A 27 65.750 78.350 84.870 1.00 0.00 SEGA H +ATOM 849 C2' DC A 27 67.240 76.890 85.440 1.00 0.00 SEGA C +ATOM 850 H2'1 DC A 27 67.860 77.770 85.600 1.00 0.00 SEGA H +ATOM 851 H2'2 DC A 27 67.010 76.450 86.400 1.00 0.00 SEGA H +ATOM 852 O3' DC A 27 64.830 76.520 84.950 1.00 0.00 SEGA O +ATOM 853 P DT A 28 64.260 76.370 86.440 1.00 0.00 SEGA P +ATOM 854 O1P DT A 28 62.800 76.160 86.370 1.00 0.00 SEGA O +ATOM 855 O2P DT A 28 64.770 77.490 87.270 1.00 0.00 SEGA O +ATOM 856 O5' DT A 28 64.950 75.000 86.880 1.00 0.00 SEGA O +ATOM 857 C5' DT A 28 64.750 73.840 86.070 1.00 0.00 SEGA C +ATOM 858 H5'1 DT A 28 65.300 73.960 85.140 1.00 0.00 SEGA H +ATOM 859 H5'2 DT A 28 63.690 73.750 85.830 1.00 0.00 SEGA H +ATOM 860 C4' DT A 28 65.190 72.510 86.690 1.00 0.00 SEGA C +ATOM 861 H4' DT A 28 64.780 71.720 86.060 1.00 0.00 SEGA H +ATOM 862 O4' DT A 28 66.610 72.390 86.710 1.00 0.00 SEGA O +ATOM 863 C1' DT A 28 67.070 72.320 88.040 1.00 0.00 SEGA C +ATOM 864 H1' DT A 28 67.320 71.280 88.280 1.00 0.00 SEGA H +ATOM 865 N1 DT A 28 68.280 73.190 88.190 1.00 0.00 SEGA N +ATOM 866 C6 DT A 28 68.170 74.570 88.160 1.00 0.00 SEGA C +ATOM 867 H6 DT A 28 67.200 75.020 88.000 1.00 0.00 SEGA H +ATOM 868 C5 DT A 28 69.260 75.370 88.360 1.00 0.00 SEGA C +ATOM 869 C7 DT A 28 69.090 76.880 88.400 1.00 0.00 SEGA C +ATOM 870 H71 DT A 28 68.040 77.160 88.340 1.00 0.00 SEGA H +ATOM 871 H72 DT A 28 69.500 77.260 89.330 1.00 0.00 SEGA H +ATOM 872 H73 DT A 28 69.640 77.330 87.580 1.00 0.00 SEGA H +ATOM 873 C4 DT A 28 70.580 74.780 88.570 1.00 0.00 SEGA C +ATOM 874 O4 DT A 28 71.620 75.400 88.810 1.00 0.00 SEGA O +ATOM 875 N3 DT A 28 70.610 73.410 88.520 1.00 0.00 SEGA N +ATOM 876 H3 DT A 28 71.520 72.960 88.600 1.00 0.00 SEGA H +ATOM 877 C2 DT A 28 69.530 72.580 88.360 1.00 0.00 SEGA C +ATOM 878 O2 DT A 28 69.690 71.360 88.450 1.00 0.00 SEGA O +ATOM 879 C3' DT A 28 64.650 72.320 88.110 1.00 0.00 SEGA C +ATOM 880 H3' DT A 28 63.810 72.990 88.320 1.00 0.00 SEGA H +ATOM 881 C2' DT A 28 65.880 72.730 88.920 1.00 0.00 SEGA C +ATOM 882 H2'1 DT A 28 65.830 73.810 89.080 1.00 0.00 SEGA H +ATOM 883 H2'2 DT A 28 65.910 72.240 89.880 1.00 0.00 SEGA H +ATOM 884 O3' DT A 28 64.220 70.970 88.260 1.00 0.00 SEGA O +ATOM 885 P DT A 29 63.890 70.300 89.670 1.00 0.00 SEGA P +ATOM 886 O1P DT A 29 63.010 69.120 89.460 1.00 0.00 SEGA O +ATOM 887 O2P DT A 29 63.510 71.310 90.680 1.00 0.00 SEGA O +ATOM 888 O5' DT A 29 65.310 69.750 90.070 1.00 0.00 SEGA O +ATOM 889 C5' DT A 29 65.930 68.740 89.290 1.00 0.00 SEGA C +ATOM 890 H5'1 DT A 29 66.310 69.170 88.360 1.00 0.00 SEGA H +ATOM 891 H5'2 DT A 29 65.200 67.970 89.040 1.00 0.00 SEGA H +ATOM 892 C4' DT A 29 67.070 68.100 90.070 1.00 0.00 SEGA C +ATOM 893 H4' DT A 29 67.390 67.200 89.530 1.00 0.00 SEGA H +ATOM 894 O4' DT A 29 68.150 69.000 90.120 1.00 0.00 SEGA O +ATOM 895 C1' DT A 29 68.610 69.120 91.450 1.00 0.00 SEGA C +ATOM 896 H1' DT A 29 69.440 68.430 91.620 1.00 0.00 SEGA H +ATOM 897 N1 DT A 29 69.050 70.530 91.630 1.00 0.00 SEGA N +ATOM 898 C6 DT A 29 68.140 71.570 91.590 1.00 0.00 SEGA C +ATOM 899 H6 DT A 29 67.090 71.340 91.460 1.00 0.00 SEGA H +ATOM 900 C5 DT A 29 68.540 72.870 91.680 1.00 0.00 SEGA C +ATOM 901 C7 DT A 29 67.500 73.970 91.660 1.00 0.00 SEGA C +ATOM 902 H71 DT A 29 66.490 73.570 91.580 1.00 0.00 SEGA H +ATOM 903 H72 DT A 29 67.540 74.550 92.570 1.00 0.00 SEGA H +ATOM 904 H73 DT A 29 67.690 74.650 90.830 1.00 0.00 SEGA H +ATOM 905 C4 DT A 29 69.960 73.190 91.800 1.00 0.00 SEGA C +ATOM 906 O4 DT A 29 70.450 74.310 91.880 1.00 0.00 SEGA O +ATOM 907 N3 DT A 29 70.800 72.100 91.830 1.00 0.00 SEGA N +ATOM 908 H3 DT A 29 71.800 72.270 91.870 1.00 0.00 SEGA H +ATOM 909 C2 DT A 29 70.420 70.780 91.760 1.00 0.00 SEGA C +ATOM 910 O2 DT A 29 71.280 69.900 91.850 1.00 0.00 SEGA O +ATOM 911 C3' DT A 29 66.650 67.710 91.500 1.00 0.00 SEGA C +ATOM 912 H3' DT A 29 65.580 67.880 91.650 1.00 0.00 SEGA H +ATOM 913 C2' DT A 29 67.430 68.730 92.340 1.00 0.00 SEGA C +ATOM 914 H2'1 DT A 29 66.770 69.570 92.550 1.00 0.00 SEGA H +ATOM 915 H2'2 DT A 29 67.770 68.320 93.280 1.00 0.00 SEGA H +ATOM 916 O3' DT A 29 66.930 66.340 91.740 1.00 0.00 SEGA O +ATOM 917 P DG A 30 66.880 65.690 93.200 1.00 0.00 SEGA P +ATOM 918 O1P DG A 30 66.590 64.250 93.030 1.00 0.00 SEGA O +ATOM 919 O2P DG A 30 66.020 66.500 94.080 1.00 0.00 SEGA O +ATOM 920 O5' DG A 30 68.390 65.870 93.640 1.00 0.00 SEGA O +ATOM 921 C5' DG A 30 69.440 65.340 92.850 1.00 0.00 SEGA C +ATOM 922 H5'1 DG A 30 69.480 65.850 91.890 1.00 0.00 SEGA H +ATOM 923 H5'2 DG A 30 69.250 64.280 92.660 1.00 0.00 SEGA H +ATOM 924 C4' DG A 30 70.790 65.480 93.550 1.00 0.00 SEGA C +ATOM 925 H4' DG A 30 71.520 64.880 93.000 1.00 0.00 SEGA H +ATOM 926 O4' DG A 30 71.220 66.830 93.540 1.00 0.00 SEGA O +ATOM 927 C1' DG A 30 71.500 67.260 94.860 1.00 0.00 SEGA C +ATOM 928 H1' DG A 30 72.570 67.160 95.070 1.00 0.00 SEGA H +ATOM 929 N9 DG A 30 71.080 68.670 95.030 1.00 0.00 SEGA N +ATOM 930 C8 DG A 30 69.810 69.190 95.130 1.00 0.00 SEGA C +ATOM 931 H8 DG A 30 68.930 68.570 95.080 1.00 0.00 SEGA H +ATOM 932 N7 DG A 30 69.760 70.490 95.320 1.00 0.00 SEGA N +ATOM 933 C5 DG A 30 71.120 70.860 95.290 1.00 0.00 SEGA C +ATOM 934 C6 DG A 30 71.750 72.140 95.450 1.00 0.00 SEGA C +ATOM 935 O6 DG A 30 71.240 73.240 95.650 1.00 0.00 SEGA O +ATOM 936 N1 DG A 30 73.130 72.090 95.390 1.00 0.00 SEGA N +ATOM 937 H1 DG A 30 73.640 72.960 95.450 1.00 0.00 SEGA H +ATOM 938 C2 DG A 30 73.830 70.940 95.240 1.00 0.00 SEGA C +ATOM 939 N2 DG A 30 75.130 71.030 95.280 1.00 0.00 SEGA N +ATOM 940 H21 DG A 30 75.590 71.930 95.390 1.00 0.00 SEGA H +ATOM 941 H22 DG A 30 75.640 70.170 95.220 1.00 0.00 SEGA H +ATOM 942 N3 DG A 30 73.300 69.730 95.120 1.00 0.00 SEGA N +ATOM 943 C4 DG A 30 71.930 69.760 95.130 1.00 0.00 SEGA C +ATOM 944 C3' DG A 30 70.740 64.980 95.000 1.00 0.00 SEGA C +ATOM 945 H3' DG A 30 69.820 64.420 95.190 1.00 0.00 SEGA H +ATOM 946 C2' DG A 30 70.710 66.300 95.760 1.00 0.00 SEGA C +ATOM 947 H2'1 DG A 30 69.670 66.620 95.850 1.00 0.00 SEGA H +ATOM 948 H2'2 DG A 30 71.140 66.240 96.750 1.00 0.00 SEGA H +ATOM 949 O3' DG A 30 71.860 64.120 95.210 1.00 0.00 SEGA O +ATOM 950 P DG A 31 72.360 63.680 96.660 1.00 0.00 SEGA P +ATOM 951 O1P DG A 31 73.040 62.370 96.530 1.00 0.00 SEGA O +ATOM 952 O2P DG A 31 71.250 63.810 97.630 1.00 0.00 SEGA O +ATOM 953 O5' DG A 31 73.460 64.780 96.990 1.00 0.00 SEGA O +ATOM 954 C5' DG A 31 74.610 64.910 96.160 1.00 0.00 SEGA C +ATOM 955 H5'1 DG A 31 74.340 65.410 95.230 1.00 0.00 SEGA H +ATOM 956 H5'2 DG A 31 74.990 63.920 95.920 1.00 0.00 SEGA H +ATOM 957 C4' DG A 31 75.750 65.690 96.830 1.00 0.00 SEGA C +ATOM 958 H4' DG A 31 76.640 65.570 96.220 1.00 0.00 SEGA H +ATOM 959 O4' DG A 31 75.430 67.080 96.900 1.00 0.00 SEGA O +ATOM 960 C1' DG A 31 75.280 67.480 98.250 1.00 0.00 SEGA C +ATOM 961 H1' DG A 31 76.150 68.070 98.540 1.00 0.00 SEGA H +ATOM 962 N9 DG A 31 74.070 68.330 98.380 1.00 0.00 SEGA N +ATOM 963 C8 DG A 31 72.750 67.940 98.420 1.00 0.00 SEGA C +ATOM 964 H8 DG A 31 72.450 66.910 98.330 1.00 0.00 SEGA H +ATOM 965 N7 DG A 31 71.900 68.930 98.570 1.00 0.00 SEGA N +ATOM 966 C5 DG A 31 72.730 70.060 98.600 1.00 0.00 SEGA C +ATOM 967 C6 DG A 31 72.440 71.460 98.730 1.00 0.00 SEGA C +ATOM 968 O6 DG A 31 71.340 72.010 98.830 1.00 0.00 SEGA O +ATOM 969 N1 DG A 31 73.560 72.270 98.740 1.00 0.00 SEGA N +ATOM 970 H1 DG A 31 73.420 73.260 98.830 1.00 0.00 SEGA H +ATOM 971 C2 DG A 31 74.820 71.800 98.640 1.00 0.00 SEGA C +ATOM 972 N2 DG A 31 75.780 72.680 98.720 1.00 0.00 SEGA N +ATOM 973 H21 DG A 31 75.580 73.670 98.830 1.00 0.00 SEGA H +ATOM 974 H22 DG A 31 76.720 72.330 98.610 1.00 0.00 SEGA H +ATOM 975 N3 DG A 31 75.150 70.520 98.540 1.00 0.00 SEGA N +ATOM 976 C4 DG A 31 74.060 69.690 98.500 1.00 0.00 SEGA C +ATOM 977 C3' DG A 31 76.050 65.200 98.260 1.00 0.00 SEGA C +ATOM 978 H3' DG A 31 75.650 64.200 98.400 1.00 0.00 SEGA H +ATOM 979 C2' DG A 31 75.220 66.200 99.070 1.00 0.00 SEGA C +ATOM 980 H2'1 DG A 31 74.200 65.830 99.150 1.00 0.00 SEGA H +ATOM 981 H2'2 DG A 31 75.600 66.340 100.080 1.00 0.00 SEGA H +ATOM 982 O3' DG A 31 77.460 65.190 98.470 1.00 0.00 SEGA O +ATOM 983 P DA A 32 78.160 65.180 99.910 1.00 0.00 SEGA P +ATOM 984 O1P DA A 32 79.570 64.760 99.750 1.00 0.00 SEGA O +ATOM 985 O2P DA A 32 77.310 64.420 100.860 1.00 0.00 SEGA O +ATOM 986 O5' DA A 32 78.150 66.730 100.270 1.00 0.00 SEGA O +ATOM 987 C5' DA A 32 78.850 67.660 99.440 1.00 0.00 SEGA C +ATOM 988 H5'1 DA A 32 78.200 68.020 98.650 1.00 0.00 SEGA H +ATOM 989 H5'2 DA A 32 79.680 67.160 98.950 1.00 0.00 SEGA H +ATOM 990 C4' DA A 32 79.420 68.850 100.220 1.00 0.00 SEGA C +ATOM 991 H4' DA A 32 80.270 69.240 99.650 1.00 0.00 SEGA H +ATOM 992 O4' DA A 32 78.450 69.880 100.320 1.00 0.00 SEGA O +ATOM 993 C1' DA A 32 78.020 70.010 101.660 1.00 0.00 SEGA C +ATOM 994 H1' DA A 32 78.390 70.960 102.060 1.00 0.00 SEGA H +ATOM 995 N9 DA A 32 76.550 69.990 101.710 1.00 0.00 SEGA N +ATOM 996 C8 DA A 32 75.710 68.910 101.610 1.00 0.00 SEGA C +ATOM 997 H8 DA A 32 76.070 67.900 101.440 1.00 0.00 SEGA H +ATOM 998 N7 DA A 32 74.440 69.180 101.760 1.00 0.00 SEGA N +ATOM 999 C5 DA A 32 74.450 70.570 101.920 1.00 0.00 SEGA C +ATOM 1000 C6 DA A 32 73.450 71.550 102.090 1.00 0.00 SEGA C +ATOM 1001 N6 DA A 32 72.160 71.300 102.100 1.00 0.00 SEGA N +ATOM 1002 H61 DA A 32 71.500 72.060 102.140 1.00 0.00 SEGA H +ATOM 1003 H62 DA A 32 71.840 70.370 101.840 1.00 0.00 SEGA H +ATOM 1004 N1 DA A 32 73.760 72.840 102.230 1.00 0.00 SEGA N +ATOM 1005 C2 DA A 32 75.040 73.180 102.180 1.00 0.00 SEGA C +ATOM 1006 H2 DA A 32 75.250 74.230 102.290 1.00 0.00 SEGA H +ATOM 1007 N3 DA A 32 76.100 72.390 102.050 1.00 0.00 SEGA N +ATOM 1008 C4 DA A 32 75.720 71.080 101.900 1.00 0.00 SEGA C +ATOM 1009 C3' DA A 32 79.900 68.480 101.640 1.00 0.00 SEGA C +ATOM 1010 H3' DA A 32 80.090 67.410 101.730 1.00 0.00 SEGA H +ATOM 1011 C2' DA A 32 78.650 68.850 102.430 1.00 0.00 SEGA C +ATOM 1012 H2'1 DA A 32 77.990 67.980 102.450 1.00 0.00 SEGA H +ATOM 1013 H2'2 DA A 32 78.850 69.120 103.460 1.00 0.00 SEGA H +ATOM 1014 O3' DA A 32 81.100 69.180 101.940 1.00 0.00 SEGA O +ATOM 1015 P DC A 33 81.600 69.530 103.420 1.00 0.00 SEGA P +ATOM 1016 O1P DC A 33 83.070 69.760 103.420 1.00 0.00 SEGA O +ATOM 1017 O2P DC A 33 81.030 68.570 104.390 1.00 0.00 SEGA O +ATOM 1018 O5' DC A 33 80.910 70.950 103.670 1.00 0.00 SEGA O +ATOM 1019 C5' DC A 33 81.090 71.990 102.730 1.00 0.00 SEGA C +ATOM 1020 H5'1 DC A 33 80.670 71.680 101.770 1.00 0.00 SEGA H +ATOM 1021 H5'2 DC A 33 82.160 72.140 102.580 1.00 0.00 SEGA H +ATOM 1022 C4' DC A 33 80.470 73.340 103.100 1.00 0.00 SEGA C +ATOM 1023 H4' DC A 33 80.700 74.000 102.270 1.00 0.00 SEGA H +ATOM 1024 O4' DC A 33 79.060 73.260 103.260 1.00 0.00 SEGA O +ATOM 1025 C1' DC A 33 78.690 73.510 104.610 1.00 0.00 SEGA C +ATOM 1026 H1' DC A 33 78.340 74.540 104.690 1.00 0.00 SEGA H +ATOM 1027 N1 DC A 33 77.590 72.590 105.020 1.00 0.00 SEGA N +ATOM 1028 C6 DC A 33 77.740 71.230 104.990 1.00 0.00 SEGA C +ATOM 1029 H6 DC A 33 78.730 70.810 104.810 1.00 0.00 SEGA H +ATOM 1030 C5 DC A 33 76.670 70.420 105.150 1.00 0.00 SEGA C +ATOM 1031 H5 DC A 33 76.780 69.350 105.100 1.00 0.00 SEGA H +ATOM 1032 C4 DC A 33 75.410 71.040 105.360 1.00 0.00 SEGA C +ATOM 1033 N4 DC A 33 74.320 70.330 105.450 1.00 0.00 SEGA N +ATOM 1034 H41 DC A 33 73.430 70.810 105.510 1.00 0.00 SEGA H +ATOM 1035 H42 DC A 33 74.360 69.340 105.270 1.00 0.00 SEGA H +ATOM 1036 N3 DC A 33 75.250 72.340 105.490 1.00 0.00 SEGA N +ATOM 1037 C2 DC A 33 76.340 73.140 105.310 1.00 0.00 SEGA C +ATOM 1038 O2 DC A 33 76.170 74.350 105.430 1.00 0.00 SEGA O +ATOM 1039 C3' DC A 33 80.980 73.970 104.410 1.00 0.00 SEGA C +ATOM 1040 H3' DC A 33 82.000 73.650 104.620 1.00 0.00 SEGA H +ATOM 1041 C2' DC A 33 79.990 73.390 105.420 1.00 0.00 SEGA C +ATOM 1042 H2'1 DC A 33 80.220 72.360 105.650 1.00 0.00 SEGA H +ATOM 1043 H2'2 DC A 33 79.950 73.980 106.330 1.00 0.00 SEGA H +ATOM 1044 O3' DC A 33 80.870 75.390 104.340 1.00 0.00 SEGA O +ATOM 1045 H3T DC A 33 81.410 75.750 105.080 1.00 0.00 SEGA H +ATOM 1046 H5T DG B 34 65.430 75.050 108.690 1.00 0.00 SEGB H +ATOM 1047 O5' DG B 34 66.070 75.480 108.090 1.00 0.00 SEGB O +ATOM 1048 C5' DG B 34 66.150 76.840 108.490 1.00 0.00 SEGB C +ATOM 1049 H5'1 DG B 34 66.470 76.880 109.530 1.00 0.00 SEGB H +ATOM 1050 H5'2 DG B 34 65.150 77.280 108.440 1.00 0.00 SEGB H +ATOM 1051 C4' DG B 34 67.100 77.740 107.660 1.00 0.00 SEGB C +ATOM 1052 H4' DG B 34 67.190 78.680 108.190 1.00 0.00 SEGB H +ATOM 1053 O4' DG B 34 68.390 77.140 107.530 1.00 0.00 SEGB O +ATOM 1054 C1' DG B 34 68.590 76.730 106.180 1.00 0.00 SEGB C +ATOM 1055 H1' DG B 34 69.340 77.380 105.700 1.00 0.00 SEGB H +ATOM 1056 N9 DG B 34 69.050 75.320 106.110 1.00 0.00 SEGB N +ATOM 1057 C8 DG B 34 68.310 74.170 106.190 1.00 0.00 SEGB C +ATOM 1058 H8 DG B 34 67.240 74.180 106.350 1.00 0.00 SEGB H +ATOM 1059 N7 DG B 34 69.000 73.060 106.080 1.00 0.00 SEGB N +ATOM 1060 C5 DG B 34 70.300 73.520 105.850 1.00 0.00 SEGB C +ATOM 1061 C6 DG B 34 71.540 72.820 105.610 1.00 0.00 SEGB C +ATOM 1062 O6 DG B 34 71.750 71.610 105.540 1.00 0.00 SEGB O +ATOM 1063 N1 DG B 34 72.630 73.660 105.490 1.00 0.00 SEGB N +ATOM 1064 H1 DG B 34 73.520 73.230 105.280 1.00 0.00 SEGB H +ATOM 1065 C2 DG B 34 72.560 75.010 105.590 1.00 0.00 SEGB C +ATOM 1066 N2 DG B 34 73.670 75.680 105.510 1.00 0.00 SEGB N +ATOM 1067 H21 DG B 34 74.550 75.200 105.340 1.00 0.00 SEGB H +ATOM 1068 H22 DG B 34 73.590 76.680 105.440 1.00 0.00 SEGB H +ATOM 1069 N3 DG B 34 71.450 75.700 105.830 1.00 0.00 SEGB N +ATOM 1070 C4 DG B 34 70.350 74.900 105.920 1.00 0.00 SEGB C +ATOM 1071 C3' DG B 34 66.610 78.050 106.240 1.00 0.00 SEGB C +ATOM 1072 H3' DG B 34 65.530 77.980 106.170 1.00 0.00 SEGB H +ATOM 1073 C2' DG B 34 67.270 76.940 105.450 1.00 0.00 SEGB C +ATOM 1074 H2'1 DG B 34 66.630 76.060 105.500 1.00 0.00 SEGB H +ATOM 1075 H2'2 DG B 34 67.430 77.190 104.400 1.00 0.00 SEGB H +ATOM 1076 O3' DG B 34 67.030 79.380 105.920 1.00 0.00 SEGB O +ATOM 1077 P DT B 35 67.070 79.960 104.430 1.00 0.00 SEGB P +ATOM 1078 O1P DT B 35 66.950 81.430 104.550 1.00 0.00 SEGB O +ATOM 1079 O2P DT B 35 66.110 79.220 103.600 1.00 0.00 SEGB O +ATOM 1080 O5' DT B 35 68.580 79.640 104.010 1.00 0.00 SEGB O +ATOM 1081 C5' DT B 35 69.640 80.260 104.730 1.00 0.00 SEGB C +ATOM 1082 H5'1 DT B 35 69.750 79.770 105.700 1.00 0.00 SEGB H +ATOM 1083 H5'2 DT B 35 69.380 81.300 104.900 1.00 0.00 SEGB H +ATOM 1084 C4' DT B 35 70.990 80.280 104.020 1.00 0.00 SEGB C +ATOM 1085 H4' DT B 35 71.660 80.900 104.620 1.00 0.00 SEGB H +ATOM 1086 O4' DT B 35 71.530 78.980 103.930 1.00 0.00 SEGB O +ATOM 1087 C1' DT B 35 71.630 78.610 102.570 1.00 0.00 SEGB C +ATOM 1088 H1' DT B 35 72.670 78.700 102.250 1.00 0.00 SEGB H +ATOM 1089 N1 DT B 35 71.180 77.190 102.440 1.00 0.00 SEGB N +ATOM 1090 C6 DT B 35 69.840 76.850 102.460 1.00 0.00 SEGB C +ATOM 1091 H6 DT B 35 69.080 77.620 102.530 1.00 0.00 SEGB H +ATOM 1092 C5 DT B 35 69.450 75.550 102.410 1.00 0.00 SEGB C +ATOM 1093 C7 DT B 35 67.980 75.200 102.390 1.00 0.00 SEGB C +ATOM 1094 H71 DT B 35 67.360 76.100 102.340 1.00 0.00 SEGB H +ATOM 1095 H72 DT B 35 67.780 74.590 101.510 1.00 0.00 SEGB H +ATOM 1096 H73 DT B 35 67.730 74.620 103.280 1.00 0.00 SEGB H +ATOM 1097 C4 DT B 35 70.450 74.480 102.380 1.00 0.00 SEGB C +ATOM 1098 O4 DT B 35 70.220 73.280 102.440 1.00 0.00 SEGB O +ATOM 1099 N3 DT B 35 71.750 74.910 102.350 1.00 0.00 SEGB N +ATOM 1100 H3 DT B 35 72.460 74.200 102.240 1.00 0.00 SEGB H +ATOM 1101 C2 DT B 35 72.180 76.210 102.400 1.00 0.00 SEGB C +ATOM 1102 O2 DT B 35 73.390 76.450 102.450 1.00 0.00 SEGB O +ATOM 1103 C3' DT B 35 70.920 80.880 102.610 1.00 0.00 SEGB C +ATOM 1104 H3' DT B 35 70.030 81.500 102.480 1.00 0.00 SEGB H +ATOM 1105 C2' DT B 35 70.810 79.620 101.760 1.00 0.00 SEGB C +ATOM 1106 H2'1 DT B 35 69.760 79.350 101.680 1.00 0.00 SEGB H +ATOM 1107 H2'2 DT B 35 71.210 79.740 100.760 1.00 0.00 SEGB H +ATOM 1108 O3' DT B 35 72.080 81.670 102.430 1.00 0.00 SEGB O +ATOM 1109 P DC B 36 72.580 82.180 101.000 1.00 0.00 SEGB P +ATOM 1110 O1P DC B 36 73.410 83.390 101.190 1.00 0.00 SEGB O +ATOM 1111 O2P DC B 36 71.450 82.210 100.050 1.00 0.00 SEGB O +ATOM 1112 O5' DC B 36 73.560 80.980 100.620 1.00 0.00 SEGB O +ATOM 1113 C5' DC B 36 74.690 80.720 101.440 1.00 0.00 SEGB C +ATOM 1114 H5'1 DC B 36 74.380 80.130 102.310 1.00 0.00 SEGB H +ATOM 1115 H5'2 DC B 36 75.090 81.660 101.810 1.00 0.00 SEGB H +ATOM 1116 C4' DC B 36 75.830 80.010 100.720 1.00 0.00 SEGB C +ATOM 1117 H4' DC B 36 76.720 80.170 101.320 1.00 0.00 SEGB H +ATOM 1118 O4' DC B 36 75.600 78.610 100.610 1.00 0.00 SEGB O +ATOM 1119 C1' DC B 36 75.370 78.260 99.250 1.00 0.00 SEGB C +ATOM 1120 H1' DC B 36 76.230 77.710 98.870 1.00 0.00 SEGB H +ATOM 1121 N1 DC B 36 74.160 77.380 99.170 1.00 0.00 SEGB N +ATOM 1122 C6 DC B 36 72.880 77.890 99.130 1.00 0.00 SEGB C +ATOM 1123 H6 DC B 36 72.720 78.960 99.190 1.00 0.00 SEGB H +ATOM 1124 C5 DC B 36 71.820 77.050 99.040 1.00 0.00 SEGB C +ATOM 1125 H5 DC B 36 70.820 77.440 99.000 1.00 0.00 SEGB H +ATOM 1126 C4 DC B 36 72.090 75.650 99.040 1.00 0.00 SEGB C +ATOM 1127 N4 DC B 36 71.100 74.820 99.010 1.00 0.00 SEGB N +ATOM 1128 H41 DC B 36 71.300 73.830 98.990 1.00 0.00 SEGB H +ATOM 1129 H42 DC B 36 70.210 75.150 98.670 1.00 0.00 SEGB H +ATOM 1130 N3 DC B 36 73.300 75.140 99.150 1.00 0.00 SEGB N +ATOM 1131 C2 DC B 36 74.350 75.990 99.220 1.00 0.00 SEGB C +ATOM 1132 O2 DC B 36 75.480 75.500 99.340 1.00 0.00 SEGB O +ATOM 1133 C3' DC B 36 76.110 80.540 99.310 1.00 0.00 SEGB C +ATOM 1134 H3' DC B 36 75.740 81.560 99.200 1.00 0.00 SEGB H +ATOM 1135 C2' DC B 36 75.300 79.570 98.460 1.00 0.00 SEGB C +ATOM 1136 H2'1 DC B 36 74.290 79.960 98.360 1.00 0.00 SEGB H +ATOM 1137 H2'2 DC B 36 75.700 79.450 97.450 1.00 0.00 SEGB H +ATOM 1138 O3' DC B 36 77.510 80.510 99.120 1.00 0.00 SEGB O +ATOM 1139 P DC B 37 78.180 80.760 97.690 1.00 0.00 SEGB P +ATOM 1140 O1P DC B 37 79.550 81.270 97.910 1.00 0.00 SEGB O +ATOM 1141 O2P DC B 37 77.260 81.490 96.800 1.00 0.00 SEGB O +ATOM 1142 O5' DC B 37 78.280 79.240 97.230 1.00 0.00 SEGB O +ATOM 1143 C5' DC B 37 79.020 78.320 98.010 1.00 0.00 SEGB C +ATOM 1144 H5'1 DC B 37 78.450 78.060 98.900 1.00 0.00 SEGB H +ATOM 1145 H5'2 DC B 37 79.960 78.790 98.320 1.00 0.00 SEGB H +ATOM 1146 C4' DC B 37 79.380 77.030 97.280 1.00 0.00 SEGB C +ATOM 1147 H4' DC B 37 80.140 76.530 97.870 1.00 0.00 SEGB H +ATOM 1148 O4' DC B 37 78.270 76.160 97.170 1.00 0.00 SEGB O +ATOM 1149 C1' DC B 37 77.990 75.910 95.800 1.00 0.00 SEGB C +ATOM 1150 H1' DC B 37 78.390 74.940 95.500 1.00 0.00 SEGB H +ATOM 1151 N1 DC B 37 76.500 75.930 95.630 1.00 0.00 SEGB N +ATOM 1152 C6 DC B 37 75.790 77.100 95.580 1.00 0.00 SEGB C +ATOM 1153 H6 DC B 37 76.300 78.050 95.630 1.00 0.00 SEGB H +ATOM 1154 C5 DC B 37 74.440 77.070 95.450 1.00 0.00 SEGB C +ATOM 1155 H5 DC B 37 73.880 77.990 95.370 1.00 0.00 SEGB H +ATOM 1156 C4 DC B 37 73.820 75.800 95.400 1.00 0.00 SEGB C +ATOM 1157 N4 DC B 37 72.530 75.720 95.270 1.00 0.00 SEGB N +ATOM 1158 H41 DC B 37 72.120 74.790 95.250 1.00 0.00 SEGB H +ATOM 1159 H42 DC B 37 72.030 76.510 94.900 1.00 0.00 SEGB H +ATOM 1160 N3 DC B 37 74.470 74.660 95.530 1.00 0.00 SEGB N +ATOM 1161 C2 DC B 37 75.820 74.700 95.610 1.00 0.00 SEGB C +ATOM 1162 O2 DC B 37 76.410 73.620 95.700 1.00 0.00 SEGB O +ATOM 1163 C3' DC B 37 79.950 77.300 95.890 1.00 0.00 SEGB C +ATOM 1164 H3' DC B 37 80.250 78.340 95.760 1.00 0.00 SEGB H +ATOM 1165 C2' DC B 37 78.750 76.980 95.000 1.00 0.00 SEGB C +ATOM 1166 H2'1 DC B 37 78.190 77.890 94.860 1.00 0.00 SEGB H +ATOM 1167 H2'2 DC B 37 79.060 76.610 94.020 1.00 0.00 SEGB H +ATOM 1168 O3' DC B 37 81.080 76.460 95.790 1.00 0.00 SEGB O +ATOM 1169 P DA B 38 81.850 76.150 94.440 1.00 0.00 SEGB P +ATOM 1170 O1P DA B 38 83.230 75.840 94.880 1.00 0.00 SEGB O +ATOM 1171 O2P DA B 38 81.620 77.220 93.450 1.00 0.00 SEGB O +ATOM 1172 O5' DA B 38 81.100 74.830 93.990 1.00 0.00 SEGB O +ATOM 1173 C5' DA B 38 81.080 73.690 94.840 1.00 0.00 SEGB C +ATOM 1174 H5'1 DA B 38 80.500 73.900 95.730 1.00 0.00 SEGB H +ATOM 1175 H5'2 DA B 38 82.100 73.460 95.140 1.00 0.00 SEGB H +ATOM 1176 C4' DA B 38 80.510 72.460 94.140 1.00 0.00 SEGB C +ATOM 1177 H4' DA B 38 80.740 71.590 94.750 1.00 0.00 SEGB H +ATOM 1178 O4' DA B 38 79.100 72.560 94.000 1.00 0.00 SEGB O +ATOM 1179 C1' DA B 38 78.730 72.350 92.650 1.00 0.00 SEGB C +ATOM 1180 H1' DA B 38 78.450 71.310 92.490 1.00 0.00 SEGB H +ATOM 1181 N9 DA B 38 77.590 73.250 92.380 1.00 0.00 SEGB N +ATOM 1182 C8 DA B 38 77.590 74.630 92.360 1.00 0.00 SEGB C +ATOM 1183 H8 DA B 38 78.500 75.210 92.440 1.00 0.00 SEGB H +ATOM 1184 N7 DA B 38 76.410 75.170 92.240 1.00 0.00 SEGB N +ATOM 1185 C5 DA B 38 75.560 74.050 92.170 1.00 0.00 SEGB C +ATOM 1186 C6 DA B 38 74.170 73.860 92.050 1.00 0.00 SEGB C +ATOM 1187 N6 DA B 38 73.280 74.840 91.970 1.00 0.00 SEGB N +ATOM 1188 H61 DA B 38 72.300 74.590 91.860 1.00 0.00 SEGB H +ATOM 1189 H62 DA B 38 73.610 75.780 91.940 1.00 0.00 SEGB H +ATOM 1190 N1 DA B 38 73.630 72.640 92.020 1.00 0.00 SEGB N +ATOM 1191 C2 DA B 38 74.450 71.600 92.070 1.00 0.00 SEGB C +ATOM 1192 H2 DA B 38 73.980 70.630 92.030 1.00 0.00 SEGB H +ATOM 1193 N3 DA B 38 75.780 71.610 92.190 1.00 0.00 SEGB N +ATOM 1194 C4 DA B 38 76.270 72.880 92.240 1.00 0.00 SEGB C +ATOM 1195 C3' DA B 38 81.130 72.260 92.750 1.00 0.00 SEGB C +ATOM 1196 H3' DA B 38 81.990 72.920 92.600 1.00 0.00 SEGB H +ATOM 1197 C2' DA B 38 79.980 72.680 91.830 1.00 0.00 SEGB C +ATOM 1198 H2'1 DA B 38 80.060 73.750 91.650 1.00 0.00 SEGB H +ATOM 1199 H2'2 DA B 38 79.990 72.150 90.880 1.00 0.00 SEGB H +ATOM 1200 O3' DA B 38 81.550 70.910 92.690 1.00 0.00 SEGB O +ATOM 1201 P DA B 39 82.180 70.260 91.390 1.00 0.00 SEGB P +ATOM 1202 O1P DA B 39 83.000 69.130 91.870 1.00 0.00 SEGB O +ATOM 1203 O2P DA B 39 82.830 71.340 90.610 1.00 0.00 SEGB O +ATOM 1204 O5' DA B 39 80.850 69.710 90.690 1.00 0.00 SEGB O +ATOM 1205 C5' DA B 39 80.080 68.750 91.390 1.00 0.00 SEGB C +ATOM 1206 H5'1 DA B 39 79.700 69.180 92.320 1.00 0.00 SEGB H +ATOM 1207 H5'2 DA B 39 80.720 67.910 91.650 1.00 0.00 SEGB H +ATOM 1208 C4' DA B 39 78.890 68.170 90.620 1.00 0.00 SEGB C +ATOM 1209 H4' DA B 39 78.520 67.310 91.180 1.00 0.00 SEGB H +ATOM 1210 O4' DA B 39 77.830 69.110 90.520 1.00 0.00 SEGB O +ATOM 1211 C1' DA B 39 77.390 69.190 89.180 1.00 0.00 SEGB C +ATOM 1212 H1' DA B 39 76.570 68.480 89.000 1.00 0.00 SEGB H +ATOM 1213 N9 DA B 39 76.950 70.580 88.920 1.00 0.00 SEGB N +ATOM 1214 C8 DA B 39 77.710 71.720 88.820 1.00 0.00 SEGB C +ATOM 1215 H8 DA B 39 78.800 71.690 88.870 1.00 0.00 SEGB H +ATOM 1216 N7 DA B 39 77.030 72.830 88.690 1.00 0.00 SEGB N +ATOM 1217 C5 DA B 39 75.700 72.360 88.690 1.00 0.00 SEGB C +ATOM 1218 C6 DA B 39 74.430 72.980 88.610 1.00 0.00 SEGB C +ATOM 1219 N6 DA B 39 74.240 74.280 88.470 1.00 0.00 SEGB N +ATOM 1220 H61 DA B 39 73.280 74.620 88.460 1.00 0.00 SEGB H +ATOM 1221 H62 DA B 39 75.020 74.880 88.300 1.00 0.00 SEGB H +ATOM 1222 N1 DA B 39 73.310 72.270 88.670 1.00 0.00 SEGB N +ATOM 1223 C2 DA B 39 73.410 70.950 88.800 1.00 0.00 SEGB C +ATOM 1224 H2 DA B 39 72.480 70.410 88.840 1.00 0.00 SEGB H +ATOM 1225 N3 DA B 39 74.520 70.220 88.890 1.00 0.00 SEGB N +ATOM 1226 C4 DA B 39 75.640 71.000 88.830 1.00 0.00 SEGB C +ATOM 1227 C3' DA B 39 79.280 67.700 89.220 1.00 0.00 SEGB C +ATOM 1228 H3' DA B 39 80.360 67.720 89.070 1.00 0.00 SEGB H +ATOM 1229 C2' DA B 39 78.610 68.770 88.360 1.00 0.00 SEGB C +ATOM 1230 H2'1 DA B 39 79.300 69.600 88.250 1.00 0.00 SEGB H +ATOM 1231 H2'2 DA B 39 78.330 68.400 87.370 1.00 0.00 SEGB H +ATOM 1232 O3' DA B 39 78.800 66.370 89.070 1.00 0.00 SEGB O +ATOM 1233 P DG B 40 78.870 65.580 87.700 1.00 0.00 SEGB P +ATOM 1234 O1P DG B 40 79.010 64.140 88.030 1.00 0.00 SEGB O +ATOM 1235 O2P DG B 40 79.890 66.180 86.820 1.00 0.00 SEGB O +ATOM 1236 O5' DG B 40 77.410 65.860 87.130 1.00 0.00 SEGB O +ATOM 1237 C5' DG B 40 76.280 65.450 87.880 1.00 0.00 SEGB C +ATOM 1238 H5'1 DG B 40 76.190 66.060 88.780 1.00 0.00 SEGB H +ATOM 1239 H5'2 DG B 40 76.410 64.410 88.190 1.00 0.00 SEGB H +ATOM 1240 C4' DG B 40 74.960 65.520 87.120 1.00 0.00 SEGB C +ATOM 1241 H4' DG B 40 74.230 64.920 87.660 1.00 0.00 SEGB H +ATOM 1242 O4' DG B 40 74.490 66.850 87.070 1.00 0.00 SEGB O +ATOM 1243 C1' DG B 40 74.300 67.230 85.720 1.00 0.00 SEGB C +ATOM 1244 H1' DG B 40 73.240 67.130 85.440 1.00 0.00 SEGB H +ATOM 1245 N9 DG B 40 74.730 68.630 85.580 1.00 0.00 SEGB N +ATOM 1246 C8 DG B 40 76.010 69.130 85.600 1.00 0.00 SEGB C +ATOM 1247 H8 DG B 40 76.870 68.480 85.720 1.00 0.00 SEGB H +ATOM 1248 N7 DG B 40 76.100 70.430 85.490 1.00 0.00 SEGB N +ATOM 1249 C5 DG B 40 74.750 70.820 85.400 1.00 0.00 SEGB C +ATOM 1250 C6 DG B 40 74.150 72.120 85.280 1.00 0.00 SEGB C +ATOM 1251 O6 DG B 40 74.690 73.220 85.220 1.00 0.00 SEGB O +ATOM 1252 N1 DG B 40 72.770 72.080 85.270 1.00 0.00 SEGB N +ATOM 1253 H1 DG B 40 72.270 72.960 85.210 1.00 0.00 SEGB H +ATOM 1254 C2 DG B 40 72.030 70.950 85.350 1.00 0.00 SEGB C +ATOM 1255 N2 DG B 40 70.740 71.070 85.310 1.00 0.00 SEGB N +ATOM 1256 H21 DG B 40 70.300 71.990 85.210 1.00 0.00 SEGB H +ATOM 1257 H22 DG B 40 70.190 70.230 85.300 1.00 0.00 SEGB H +ATOM 1258 N3 DG B 40 72.540 69.720 85.440 1.00 0.00 SEGB N +ATOM 1259 C4 DG B 40 73.910 69.730 85.470 1.00 0.00 SEGB C +ATOM 1260 C3' DG B 40 75.090 64.970 85.700 1.00 0.00 SEGB C +ATOM 1261 H3' DG B 40 76.020 64.410 85.570 1.00 0.00 SEGB H +ATOM 1262 C2' DG B 40 75.150 66.270 84.900 1.00 0.00 SEGB C +ATOM 1263 H2'1 DG B 40 76.190 66.590 84.850 1.00 0.00 SEGB H +ATOM 1264 H2'2 DG B 40 74.760 66.170 83.890 1.00 0.00 SEGB H +ATOM 1265 O3' DG B 40 74.000 64.100 85.450 1.00 0.00 SEGB O +ATOM 1266 P DG B 41 73.620 63.610 83.990 1.00 0.00 SEGB P +ATOM 1267 O1P DG B 41 72.970 62.300 84.130 1.00 0.00 SEGB O +ATOM 1268 O2P DG B 41 74.830 63.700 83.140 1.00 0.00 SEGB O +ATOM 1269 O5' DG B 41 72.550 64.700 83.580 1.00 0.00 SEGB O +ATOM 1270 C5' DG B 41 71.360 64.830 84.350 1.00 0.00 SEGB C +ATOM 1271 H5'1 DG B 41 71.590 65.310 85.310 1.00 0.00 SEGB H +ATOM 1272 H5'2 DG B 41 70.950 63.840 84.550 1.00 0.00 SEGB H +ATOM 1273 C4' DG B 41 70.280 65.640 83.630 1.00 0.00 SEGB C +ATOM 1274 H4' DG B 41 69.350 65.490 84.160 1.00 0.00 SEGB H +ATOM 1275 O4' DG B 41 70.600 67.030 83.610 1.00 0.00 SEGB O +ATOM 1276 C1' DG B 41 70.750 67.470 82.270 1.00 0.00 SEGB C +ATOM 1277 H1' DG B 41 69.860 68.030 81.970 1.00 0.00 SEGB H +ATOM 1278 N9 DG B 41 71.940 68.340 82.160 1.00 0.00 SEGB N +ATOM 1279 C8 DG B 41 73.270 67.990 82.110 1.00 0.00 SEGB C +ATOM 1280 H8 DG B 41 73.600 66.960 82.160 1.00 0.00 SEGB H +ATOM 1281 N7 DG B 41 74.100 69.000 82.000 1.00 0.00 SEGB N +ATOM 1282 C5 DG B 41 73.240 70.110 81.970 1.00 0.00 SEGB C +ATOM 1283 C6 DG B 41 73.510 71.520 81.890 1.00 0.00 SEGB C +ATOM 1284 O6 DG B 41 74.600 72.090 81.830 1.00 0.00 SEGB O +ATOM 1285 N1 DG B 41 72.380 72.300 81.890 1.00 0.00 SEGB N +ATOM 1286 H1 DG B 41 72.500 73.300 81.790 1.00 0.00 SEGB H +ATOM 1287 C2 DG B 41 71.120 71.810 81.970 1.00 0.00 SEGB C +ATOM 1288 N2 DG B 41 70.150 72.670 81.980 1.00 0.00 SEGB N +ATOM 1289 H21 DG B 41 70.330 73.670 81.900 1.00 0.00 SEGB H +ATOM 1290 H22 DG B 41 69.220 72.300 82.050 1.00 0.00 SEGB H +ATOM 1291 N3 DG B 41 70.820 70.520 82.050 1.00 0.00 SEGB N +ATOM 1292 C4 DG B 41 71.920 69.710 82.060 1.00 0.00 SEGB C +ATOM 1293 C3' DG B 41 70.090 65.140 82.190 1.00 0.00 SEGB C +ATOM 1294 H3' DG B 41 70.570 64.170 82.050 1.00 0.00 SEGB H +ATOM 1295 C2' DG B 41 70.870 66.210 81.420 1.00 0.00 SEGB C +ATOM 1296 H2'1 DG B 41 71.910 65.880 81.350 1.00 0.00 SEGB H +ATOM 1297 H2'2 DG B 41 70.500 66.370 80.410 1.00 0.00 SEGB H +ATOM 1298 O3' DG B 41 68.700 65.020 81.920 1.00 0.00 SEGB O +ATOM 1299 P DA B 42 68.120 64.910 80.450 1.00 0.00 SEGB P +ATOM 1300 O1P DA B 42 66.800 64.250 80.530 1.00 0.00 SEGB O +ATOM 1301 O2P DA B 42 69.150 64.320 79.550 1.00 0.00 SEGB O +ATOM 1302 O5' DA B 42 67.900 66.450 80.110 1.00 0.00 SEGB O +ATOM 1303 C5' DA B 42 67.060 67.230 80.970 1.00 0.00 SEGB C +ATOM 1304 H5'1 DA B 42 67.560 67.420 81.910 1.00 0.00 SEGB H +ATOM 1305 H5'2 DA B 42 66.150 66.660 81.180 1.00 0.00 SEGB H +ATOM 1306 C4' DA B 42 66.610 68.570 80.370 1.00 0.00 SEGB C +ATOM 1307 H4' DA B 42 65.820 68.970 81.000 1.00 0.00 SEGB H +ATOM 1308 O4' DA B 42 67.690 69.500 80.340 1.00 0.00 SEGB O +ATOM 1309 C1' DA B 42 67.960 69.880 79.000 1.00 0.00 SEGB C +ATOM 1310 H1' DA B 42 67.530 70.870 78.800 1.00 0.00 SEGB H +ATOM 1311 N9 DA B 42 69.420 69.900 78.820 1.00 0.00 SEGB N +ATOM 1312 C8 DA B 42 70.280 68.830 78.790 1.00 0.00 SEGB C +ATOM 1313 H8 DA B 42 69.920 67.810 78.880 1.00 0.00 SEGB H +ATOM 1314 N7 DA B 42 71.540 69.140 78.640 1.00 0.00 SEGB N +ATOM 1315 C5 DA B 42 71.500 70.540 78.590 1.00 0.00 SEGB C +ATOM 1316 C6 DA B 42 72.480 71.550 78.470 1.00 0.00 SEGB C +ATOM 1317 N6 DA B 42 73.760 71.310 78.340 1.00 0.00 SEGB N +ATOM 1318 H61 DA B 42 74.390 72.100 78.290 1.00 0.00 SEGB H +ATOM 1319 H62 DA B 42 74.090 70.370 78.190 1.00 0.00 SEGB H +ATOM 1320 N1 DA B 42 72.150 72.840 78.470 1.00 0.00 SEGB N +ATOM 1321 C2 DA B 42 70.870 73.150 78.570 1.00 0.00 SEGB C +ATOM 1322 H2 DA B 42 70.640 74.210 78.560 1.00 0.00 SEGB H +ATOM 1323 N3 DA B 42 69.830 72.330 78.690 1.00 0.00 SEGB N +ATOM 1324 C4 DA B 42 70.220 71.020 78.700 1.00 0.00 SEGB C +ATOM 1325 C3' DA B 42 66.070 68.400 78.950 1.00 0.00 SEGB C +ATOM 1326 H3' DA B 42 65.820 67.360 78.750 1.00 0.00 SEGB H +ATOM 1327 C2' DA B 42 67.280 68.820 78.130 1.00 0.00 SEGB C +ATOM 1328 H2'1 DA B 42 67.920 67.950 77.990 1.00 0.00 SEGB H +ATOM 1329 H2'2 DA B 42 67.020 69.210 77.150 1.00 0.00 SEGB H +ATOM 1330 O3' DA B 42 64.910 69.200 78.800 1.00 0.00 SEGB O +ATOM 1331 P DA B 43 64.220 69.480 77.400 1.00 0.00 SEGB P +ATOM 1332 O1P DA B 43 62.810 69.830 77.650 1.00 0.00 SEGB O +ATOM 1333 O2P DA B 43 64.520 68.330 76.510 1.00 0.00 SEGB O +ATOM 1334 O5' DA B 43 65.000 70.780 76.920 1.00 0.00 SEGB O +ATOM 1335 C5' DA B 43 64.940 71.960 77.720 1.00 0.00 SEGB C +ATOM 1336 H5'1 DA B 43 65.560 71.840 78.610 1.00 0.00 SEGB H +ATOM 1337 H5'2 DA B 43 63.910 72.100 78.040 1.00 0.00 SEGB H +ATOM 1338 C4' DA B 43 65.340 73.240 77.000 1.00 0.00 SEGB C +ATOM 1339 H4' DA B 43 64.950 74.080 77.590 1.00 0.00 SEGB H +ATOM 1340 O4' DA B 43 66.750 73.380 76.930 1.00 0.00 SEGB O +ATOM 1341 C1' DA B 43 67.150 73.410 75.570 1.00 0.00 SEGB C +ATOM 1342 H1' DA B 43 67.410 74.440 75.290 1.00 0.00 SEGB H +ATOM 1343 N9 DA B 43 68.330 72.530 75.420 1.00 0.00 SEGB N +ATOM 1344 C8 DA B 43 68.380 71.150 75.410 1.00 0.00 SEGB C +ATOM 1345 H8 DA B 43 67.490 70.550 75.510 1.00 0.00 SEGB H +ATOM 1346 N7 DA B 43 69.580 70.650 75.270 1.00 0.00 SEGB N +ATOM 1347 C5 DA B 43 70.380 71.800 75.200 1.00 0.00 SEGB C +ATOM 1348 C6 DA B 43 71.770 72.040 75.070 1.00 0.00 SEGB C +ATOM 1349 N6 DA B 43 72.680 71.090 74.960 1.00 0.00 SEGB N +ATOM 1350 H61 DA B 43 73.650 71.370 74.930 1.00 0.00 SEGB H +ATOM 1351 H62 DA B 43 72.390 70.130 74.920 1.00 0.00 SEGB H +ATOM 1352 N1 DA B 43 72.260 73.270 75.050 1.00 0.00 SEGB N +ATOM 1353 C2 DA B 43 71.410 74.290 75.150 1.00 0.00 SEGB C +ATOM 1354 H2 DA B 43 71.840 75.280 75.130 1.00 0.00 SEGB H +ATOM 1355 N3 DA B 43 70.090 74.220 75.270 1.00 0.00 SEGB N +ATOM 1356 C4 DA B 43 69.640 72.940 75.300 1.00 0.00 SEGB C +ATOM 1357 C3' DA B 43 64.730 73.300 75.600 1.00 0.00 SEGB C +ATOM 1358 H3' DA B 43 63.960 72.540 75.470 1.00 0.00 SEGB H +ATOM 1359 C2' DA B 43 65.950 72.930 74.760 1.00 0.00 SEGB C +ATOM 1360 H2'1 DA B 43 65.960 71.850 74.640 1.00 0.00 SEGB H +ATOM 1361 H2'2 DA B 43 65.940 73.380 73.780 1.00 0.00 SEGB H +ATOM 1362 O3' DA B 43 64.140 74.580 75.380 1.00 0.00 SEGB O +ATOM 1363 P DT B 44 63.770 75.130 73.930 1.00 0.00 SEGB P +ATOM 1364 O1P DT B 44 62.690 76.140 74.080 1.00 0.00 SEGB O +ATOM 1365 O2P DT B 44 63.590 73.980 73.020 1.00 0.00 SEGB O +ATOM 1366 O5' DT B 44 65.130 75.870 73.550 1.00 0.00 SEGB O +ATOM 1367 C5' DT B 44 65.650 76.890 74.400 1.00 0.00 SEGB C +ATOM 1368 H5'1 DT B 44 65.950 76.460 75.360 1.00 0.00 SEGB H +ATOM 1369 H5'2 DT B 44 64.880 77.640 74.590 1.00 0.00 SEGB H +ATOM 1370 C4' DT B 44 66.860 77.600 73.780 1.00 0.00 SEGB C +ATOM 1371 H4' DT B 44 67.130 78.450 74.410 1.00 0.00 SEGB H +ATOM 1372 O4' DT B 44 67.960 76.710 73.700 1.00 0.00 SEGB O +ATOM 1373 C1' DT B 44 68.420 76.640 72.370 1.00 0.00 SEGB C +ATOM 1374 H1' DT B 44 69.220 77.380 72.220 1.00 0.00 SEGB H +ATOM 1375 N1 DT B 44 68.940 75.260 72.110 1.00 0.00 SEGB N +ATOM 1376 C6 DT B 44 68.080 74.180 72.050 1.00 0.00 SEGB C +ATOM 1377 H6 DT B 44 67.020 74.340 72.170 1.00 0.00 SEGB H +ATOM 1378 C5 DT B 44 68.540 72.910 71.850 1.00 0.00 SEGB C +ATOM 1379 C7 DT B 44 67.550 71.760 71.770 1.00 0.00 SEGB C +ATOM 1380 H71 DT B 44 66.520 72.120 71.830 1.00 0.00 SEGB H +ATOM 1381 H72 DT B 44 67.690 71.240 70.820 1.00 0.00 SEGB H +ATOM 1382 H73 DT B 44 67.750 71.060 72.570 1.00 0.00 SEGB H +ATOM 1383 C4 DT B 44 69.970 72.660 71.700 1.00 0.00 SEGB C +ATOM 1384 O4 DT B 44 70.500 71.560 71.510 1.00 0.00 SEGB O +ATOM 1385 N3 DT B 44 70.760 73.780 71.790 1.00 0.00 SEGB N +ATOM 1386 H3 DT B 44 71.760 73.660 71.710 1.00 0.00 SEGB H +ATOM 1387 C2 DT B 44 70.320 75.080 71.970 1.00 0.00 SEGB C +ATOM 1388 O2 DT B 44 71.140 75.990 71.970 1.00 0.00 SEGB O +ATOM 1389 C3' DT B 44 66.530 78.100 72.370 1.00 0.00 SEGB C +ATOM 1390 H3' DT B 44 65.460 78.090 72.210 1.00 0.00 SEGB H +ATOM 1391 C2' DT B 44 67.210 77.030 71.520 1.00 0.00 SEGB C +ATOM 1392 H2'1 DT B 44 66.520 76.200 71.380 1.00 0.00 SEGB H +ATOM 1393 H2'2 DT B 44 67.500 77.400 70.540 1.00 0.00 SEGB H +ATOM 1394 O3' DT B 44 67.010 79.420 72.180 1.00 0.00 SEGB O +ATOM 1395 P DC B 45 66.950 80.160 70.760 1.00 0.00 SEGB P +ATOM 1396 O1P DC B 45 66.770 81.590 71.010 1.00 0.00 SEGB O +ATOM 1397 O2P DC B 45 65.960 79.460 69.910 1.00 0.00 SEGB O +ATOM 1398 O5' DC B 45 68.420 79.900 70.210 1.00 0.00 SEGB O +ATOM 1399 C5' DC B 45 69.530 80.500 70.880 1.00 0.00 SEGB C +ATOM 1400 H5'1 DC B 45 69.660 80.030 71.860 1.00 0.00 SEGB H +ATOM 1401 H5'2 DC B 45 69.330 81.560 71.030 1.00 0.00 SEGB H +ATOM 1402 C4' DC B 45 70.850 80.390 70.090 1.00 0.00 SEGB C +ATOM 1403 H4' DC B 45 71.560 81.080 70.540 1.00 0.00 SEGB H +ATOM 1404 O4' DC B 45 71.360 79.070 70.190 1.00 0.00 SEGB O +ATOM 1405 C1' DC B 45 71.570 78.530 68.890 1.00 0.00 SEGB C +ATOM 1406 H1' DC B 45 72.630 78.620 68.620 1.00 0.00 SEGB H +ATOM 1407 N1 DC B 45 71.130 77.110 68.840 1.00 0.00 SEGB N +ATOM 1408 C6 DC B 45 69.800 76.790 68.980 1.00 0.00 SEGB C +ATOM 1409 H6 DC B 45 69.100 77.580 69.220 1.00 0.00 SEGB H +ATOM 1410 C5 DC B 45 69.380 75.520 68.800 1.00 0.00 SEGB C +ATOM 1411 H5 DC B 45 68.330 75.270 68.900 1.00 0.00 SEGB H +ATOM 1412 C4 DC B 45 70.370 74.550 68.510 1.00 0.00 SEGB C +ATOM 1413 N4 DC B 45 70.030 73.310 68.370 1.00 0.00 SEGB N +ATOM 1414 H41 DC B 45 70.790 72.660 68.210 1.00 0.00 SEGB H +ATOM 1415 H42 DC B 45 69.070 73.040 68.420 1.00 0.00 SEGB H +ATOM 1416 N3 DC B 45 71.650 74.820 68.420 1.00 0.00 SEGB N +ATOM 1417 C2 DC B 45 72.060 76.100 68.580 1.00 0.00 SEGB C +ATOM 1418 O2 DC B 45 73.260 76.330 68.480 1.00 0.00 SEGB O +ATOM 1419 C3' DC B 45 70.660 80.770 68.610 1.00 0.00 SEGB C +ATOM 1420 H3' DC B 45 69.670 81.190 68.450 1.00 0.00 SEGB H +ATOM 1421 C2' DC B 45 70.730 79.400 67.950 1.00 0.00 SEGB C +ATOM 1422 H2'1 DC B 45 69.710 79.040 67.830 1.00 0.00 SEGB H +ATOM 1423 H2'2 DC B 45 71.200 79.410 66.980 1.00 0.00 SEGB H +ATOM 1424 O3' DC B 45 71.620 81.720 68.170 1.00 0.00 SEGB O +ATOM 1425 P DA B 46 71.930 82.000 66.620 1.00 0.00 SEGB P +ATOM 1426 O1P DA B 46 72.400 83.390 66.490 1.00 0.00 SEGB O +ATOM 1427 O2P DA B 46 70.780 81.560 65.790 1.00 0.00 SEGB O +ATOM 1428 O5' DA B 46 73.140 81.010 66.380 1.00 0.00 SEGB O +ATOM 1429 C5' DA B 46 74.270 81.030 67.250 1.00 0.00 SEGB C +ATOM 1430 H5'1 DA B 46 74.000 80.610 68.210 1.00 0.00 SEGB H +ATOM 1431 H5'2 DA B 46 74.570 82.070 67.400 1.00 0.00 SEGB H +ATOM 1432 C4' DA B 46 75.480 80.280 66.700 1.00 0.00 SEGB C +ATOM 1433 H4' DA B 46 76.320 80.510 67.350 1.00 0.00 SEGB H +ATOM 1434 O4' DA B 46 75.300 78.870 66.710 1.00 0.00 SEGB O +ATOM 1435 C1' DA B 46 75.220 78.380 65.380 1.00 0.00 SEGB C +ATOM 1436 H1' DA B 46 76.120 77.790 65.140 1.00 0.00 SEGB H +ATOM 1437 N9 DA B 46 74.030 77.520 65.250 1.00 0.00 SEGB N +ATOM 1438 C8 DA B 46 72.710 77.910 65.210 1.00 0.00 SEGB C +ATOM 1439 H8 DA B 46 72.430 78.950 65.270 1.00 0.00 SEGB H +ATOM 1440 N7 DA B 46 71.850 76.940 65.100 1.00 0.00 SEGB N +ATOM 1441 C5 DA B 46 72.690 75.800 65.060 1.00 0.00 SEGB C +ATOM 1442 C6 DA B 46 72.480 74.410 64.950 1.00 0.00 SEGB C +ATOM 1443 N6 DA B 46 71.310 73.840 64.810 1.00 0.00 SEGB N +ATOM 1444 H61 DA B 46 71.290 72.830 64.740 1.00 0.00 SEGB H +ATOM 1445 H62 DA B 46 70.500 74.410 64.610 1.00 0.00 SEGB H +ATOM 1446 N1 DA B 46 73.500 73.550 64.940 1.00 0.00 SEGB N +ATOM 1447 C2 DA B 46 74.730 74.050 65.010 1.00 0.00 SEGB C +ATOM 1448 H2 DA B 46 75.540 73.330 64.990 1.00 0.00 SEGB H +ATOM 1449 N3 DA B 46 75.090 75.320 65.120 1.00 0.00 SEGB N +ATOM 1450 C4 DA B 46 74.010 76.150 65.140 1.00 0.00 SEGB C +ATOM 1451 C3' DA B 46 75.850 80.690 65.280 1.00 0.00 SEGB C +ATOM 1452 H3' DA B 46 75.450 81.680 65.030 1.00 0.00 SEGB H +ATOM 1453 C2' DA B 46 75.160 79.610 64.460 1.00 0.00 SEGB C +ATOM 1454 H2'1 DA B 46 74.130 79.920 64.280 1.00 0.00 SEGB H +ATOM 1455 H2'2 DA B 46 75.630 79.420 63.510 1.00 0.00 SEGB H +ATOM 1456 O3' DA B 46 77.270 80.720 65.180 1.00 0.00 SEGB O +ATOM 1457 P DG B 47 78.040 80.840 63.780 1.00 0.00 SEGB P +ATOM 1458 O1P DG B 47 79.360 81.410 64.110 1.00 0.00 SEGB O +ATOM 1459 O2P DG B 47 77.170 81.540 62.810 1.00 0.00 SEGB O +ATOM 1460 O5' DG B 47 78.210 79.310 63.380 1.00 0.00 SEGB O +ATOM 1461 C5' DG B 47 78.960 78.440 64.220 1.00 0.00 SEGB C +ATOM 1462 H5'1 DG B 47 78.390 78.220 65.130 1.00 0.00 SEGB H +ATOM 1463 H5'2 DG B 47 79.890 78.930 64.510 1.00 0.00 SEGB H +ATOM 1464 C4' DG B 47 79.350 77.120 63.550 1.00 0.00 SEGB C +ATOM 1465 H4' DG B 47 80.130 76.660 64.150 1.00 0.00 SEGB H +ATOM 1466 O4' DG B 47 78.250 76.220 63.480 1.00 0.00 SEGB O +ATOM 1467 C1' DG B 47 77.960 75.920 62.120 1.00 0.00 SEGB C +ATOM 1468 H1' DG B 47 78.370 74.930 61.860 1.00 0.00 SEGB H +ATOM 1469 N9 DG B 47 76.490 75.910 61.930 1.00 0.00 SEGB N +ATOM 1470 C8 DG B 47 75.640 76.990 61.870 1.00 0.00 SEGB C +ATOM 1471 H8 DG B 47 76.000 78.010 61.950 1.00 0.00 SEGB H +ATOM 1472 N7 DG B 47 74.380 76.680 61.730 1.00 0.00 SEGB N +ATOM 1473 C5 DG B 47 74.400 75.280 61.680 1.00 0.00 SEGB C +ATOM 1474 C6 DG B 47 73.340 74.310 61.550 1.00 0.00 SEGB C +ATOM 1475 O6 DG B 47 72.120 74.500 61.480 1.00 0.00 SEGB O +ATOM 1476 N1 DG B 47 73.780 73.010 61.520 1.00 0.00 SEGB N +ATOM 1477 H1 DG B 47 73.090 72.280 61.430 1.00 0.00 SEGB H +ATOM 1478 C2 DG B 47 75.080 72.650 61.600 1.00 0.00 SEGB C +ATOM 1479 N2 DG B 47 75.350 71.380 61.510 1.00 0.00 SEGB N +ATOM 1480 H21 DG B 47 74.610 70.700 61.380 1.00 0.00 SEGB H +ATOM 1481 H22 DG B 47 76.330 71.130 61.490 1.00 0.00 SEGB H +ATOM 1482 N3 DG B 47 76.100 73.500 61.750 1.00 0.00 SEGB N +ATOM 1483 C4 DG B 47 75.690 74.810 61.780 1.00 0.00 SEGB C +ATOM 1484 C3' DG B 47 79.910 77.310 62.140 1.00 0.00 SEGB C +ATOM 1485 H3' DG B 47 80.230 78.340 61.960 1.00 0.00 SEGB H +ATOM 1486 C2' DG B 47 78.670 76.990 61.300 1.00 0.00 SEGB C +ATOM 1487 H2'1 DG B 47 78.070 77.890 61.210 1.00 0.00 SEGB H +ATOM 1488 H2'2 DG B 47 78.920 76.630 60.300 1.00 0.00 SEGB H +ATOM 1489 O3' DG B 47 81.020 76.430 61.980 1.00 0.00 SEGB O +ATOM 1490 P DC B 48 81.700 76.160 60.570 1.00 0.00 SEGB P +ATOM 1491 O1P DC B 48 83.120 75.800 60.780 1.00 0.00 SEGB O +ATOM 1492 O2P DC B 48 81.390 77.270 59.650 1.00 0.00 SEGB O +ATOM 1493 O5' DC B 48 80.920 74.860 60.100 1.00 0.00 SEGB O +ATOM 1494 C5' DC B 48 81.060 73.650 60.840 1.00 0.00 SEGB C +ATOM 1495 H5'1 DC B 48 80.500 73.730 61.770 1.00 0.00 SEGB H +ATOM 1496 H5'2 DC B 48 82.110 73.490 61.070 1.00 0.00 SEGB H +ATOM 1497 C4' DC B 48 80.570 72.440 60.050 1.00 0.00 SEGB C +ATOM 1498 H4' DC B 48 80.900 71.540 60.580 1.00 0.00 SEGB H +ATOM 1499 O4' DC B 48 79.150 72.430 59.990 1.00 0.00 SEGB O +ATOM 1500 C1' DC B 48 78.730 72.380 58.650 1.00 0.00 SEGB C +ATOM 1501 H1' DC B 48 78.470 71.340 58.390 1.00 0.00 SEGB H +ATOM 1502 N1 DC B 48 77.530 73.260 58.510 1.00 0.00 SEGB N +ATOM 1503 C6 DC B 48 77.640 74.630 58.590 1.00 0.00 SEGB C +ATOM 1504 H6 DC B 48 78.620 75.070 58.760 1.00 0.00 SEGB H +ATOM 1505 C5 DC B 48 76.540 75.420 58.480 1.00 0.00 SEGB C +ATOM 1506 H5 DC B 48 76.640 76.490 58.530 1.00 0.00 SEGB H +ATOM 1507 C4 DC B 48 75.300 74.760 58.290 1.00 0.00 SEGB C +ATOM 1508 N4 DC B 48 74.200 75.460 58.210 1.00 0.00 SEGB N +ATOM 1509 H41 DC B 48 73.340 74.940 58.070 1.00 0.00 SEGB H +ATOM 1510 H42 DC B 48 74.250 76.460 58.210 1.00 0.00 SEGB H +ATOM 1511 N3 DC B 48 75.150 73.460 58.250 1.00 0.00 SEGB N +ATOM 1512 C2 DC B 48 76.260 72.680 58.350 1.00 0.00 SEGB C +ATOM 1513 O2 DC B 48 76.100 71.460 58.310 1.00 0.00 SEGB O +ATOM 1514 C3' DC B 48 81.150 72.410 58.630 1.00 0.00 SEGB C +ATOM 1515 H3' DC B 48 81.930 73.160 58.500 1.00 0.00 SEGB H +ATOM 1516 C2' DC B 48 79.930 72.820 57.800 1.00 0.00 SEGB C +ATOM 1517 H2'1 DC B 48 79.960 73.890 57.650 1.00 0.00 SEGB H +ATOM 1518 H2'2 DC B 48 79.920 72.350 56.820 1.00 0.00 SEGB H +ATOM 1519 O3' DC B 48 81.700 71.130 58.390 1.00 0.00 SEGB O +ATOM 1520 P DG B 49 82.100 70.610 56.940 1.00 0.00 SEGB P +ATOM 1521 O1P DG B 49 83.130 69.560 57.090 1.00 0.00 SEGB O +ATOM 1522 O2P DG B 49 82.400 71.750 56.050 1.00 0.00 SEGB O +ATOM 1523 O5' DG B 49 80.740 69.930 56.480 1.00 0.00 SEGB O +ATOM 1524 C5' DG B 49 80.210 68.850 57.250 1.00 0.00 SEGB C +ATOM 1525 H5'1 DG B 49 79.860 69.230 58.220 1.00 0.00 SEGB H +ATOM 1526 H5'2 DG B 49 81.000 68.120 57.440 1.00 0.00 SEGB H +ATOM 1527 C4' DG B 49 79.060 68.130 56.560 1.00 0.00 SEGB C +ATOM 1528 H4' DG B 49 78.890 67.190 57.090 1.00 0.00 SEGB H +ATOM 1529 O4' DG B 49 77.860 68.900 56.590 1.00 0.00 SEGB O +ATOM 1530 C1' DG B 49 77.430 69.170 55.260 1.00 0.00 SEGB C +ATOM 1531 H1' DG B 49 76.620 68.480 54.990 1.00 0.00 SEGB H +ATOM 1532 N9 DG B 49 76.950 70.560 55.140 1.00 0.00 SEGB N +ATOM 1533 C8 DG B 49 77.690 71.720 55.110 1.00 0.00 SEGB C +ATOM 1534 H8 DG B 49 78.760 71.720 55.170 1.00 0.00 SEGB H +ATOM 1535 N7 DG B 49 76.980 72.820 55.020 1.00 0.00 SEGB N +ATOM 1536 C5 DG B 49 75.660 72.340 54.970 1.00 0.00 SEGB C +ATOM 1537 C6 DG B 49 74.410 73.040 54.880 1.00 0.00 SEGB C +ATOM 1538 O6 DG B 49 74.190 74.250 54.860 1.00 0.00 SEGB O +ATOM 1539 N1 DG B 49 73.320 72.200 54.820 1.00 0.00 SEGB N +ATOM 1540 H1 DG B 49 72.410 72.630 54.710 1.00 0.00 SEGB H +ATOM 1541 C2 DG B 49 73.410 70.850 54.850 1.00 0.00 SEGB C +ATOM 1542 N2 DG B 49 72.290 70.190 54.780 1.00 0.00 SEGB N +ATOM 1543 H21 DG B 49 71.400 70.680 54.680 1.00 0.00 SEGB H +ATOM 1544 H22 DG B 49 72.340 69.190 54.810 1.00 0.00 SEGB H +ATOM 1545 N3 DG B 49 74.530 70.160 54.970 1.00 0.00 SEGB N +ATOM 1546 C4 DG B 49 75.640 70.960 55.030 1.00 0.00 SEGB C +ATOM 1547 C3' DG B 49 79.390 67.780 55.100 1.00 0.00 SEGB C +ATOM 1548 H3' DG B 49 80.460 67.860 54.910 1.00 0.00 SEGB H +ATOM 1549 C2' DG B 49 78.640 68.890 54.370 1.00 0.00 SEGB C +ATOM 1550 H2'1 DG B 49 79.290 69.760 54.310 1.00 0.00 SEGB H +ATOM 1551 H2'2 DG B 49 78.350 68.610 53.370 1.00 0.00 SEGB H +ATOM 1552 O3' DG B 49 78.960 66.450 54.850 1.00 0.00 SEGB O +ATOM 1553 P DA B 50 78.910 65.810 53.390 1.00 0.00 SEGB P +ATOM 1554 O1P DA B 50 79.120 64.360 53.500 1.00 0.00 SEGB O +ATOM 1555 O2P DA B 50 79.750 66.590 52.450 1.00 0.00 SEGB O +ATOM 1556 O5' DA B 50 77.370 66.070 53.040 1.00 0.00 SEGB O +ATOM 1557 C5' DA B 50 76.370 65.580 53.910 1.00 0.00 SEGB C +ATOM 1558 H5'1 DA B 50 76.300 66.230 54.790 1.00 0.00 SEGB H +ATOM 1559 H5'2 DA B 50 76.660 64.590 54.260 1.00 0.00 SEGB H +ATOM 1560 C4' DA B 50 74.990 65.450 53.270 1.00 0.00 SEGB C +ATOM 1561 H4' DA B 50 74.420 64.790 53.920 1.00 0.00 SEGB H +ATOM 1562 O4' DA B 50 74.290 66.690 53.200 1.00 0.00 SEGB O +ATOM 1563 C1' DA B 50 74.190 67.130 51.860 1.00 0.00 SEGB C +ATOM 1564 H1' DA B 50 73.140 67.090 51.540 1.00 0.00 SEGB H +ATOM 1565 N9 DA B 50 74.680 68.520 51.750 1.00 0.00 SEGB N +ATOM 1566 C8 DA B 50 75.980 68.990 51.790 1.00 0.00 SEGB C +ATOM 1567 H8 DA B 50 76.820 68.330 51.900 1.00 0.00 SEGB H +ATOM 1568 N7 DA B 50 76.090 70.280 51.660 1.00 0.00 SEGB N +ATOM 1569 C5 DA B 50 74.760 70.710 51.570 1.00 0.00 SEGB C +ATOM 1570 C6 DA B 50 74.120 71.970 51.460 1.00 0.00 SEGB C +ATOM 1571 N6 DA B 50 74.740 73.130 51.400 1.00 0.00 SEGB N +ATOM 1572 H61 DA B 50 74.180 73.970 51.330 1.00 0.00 SEGB H +ATOM 1573 H62 DA B 50 75.740 73.160 51.350 1.00 0.00 SEGB H +ATOM 1574 N1 DA B 50 72.780 72.060 51.430 1.00 0.00 SEGB N +ATOM 1575 C2 DA B 50 72.080 70.940 51.480 1.00 0.00 SEGB C +ATOM 1576 H2 DA B 50 71.010 71.050 51.440 1.00 0.00 SEGB H +ATOM 1577 N3 DA B 50 72.530 69.690 51.560 1.00 0.00 SEGB N +ATOM 1578 C4 DA B 50 73.900 69.650 51.630 1.00 0.00 SEGB C +ATOM 1579 C3' DA B 50 75.020 64.850 51.860 1.00 0.00 SEGB C +ATOM 1580 H3' DA B 50 75.960 64.310 51.690 1.00 0.00 SEGB H +ATOM 1581 C2' DA B 50 75.010 66.130 51.020 1.00 0.00 SEGB C +ATOM 1582 H2'1 DA B 50 76.030 66.470 50.890 1.00 0.00 SEGB H +ATOM 1583 H2'2 DA B 50 74.570 65.960 50.050 1.00 0.00 SEGB H +ATOM 1584 O3' DA B 50 73.910 63.970 51.720 1.00 0.00 SEGB O +ATOM 1585 P DT B 51 73.340 63.440 50.330 1.00 0.00 SEGB P +ATOM 1586 O1P DT B 51 72.480 62.270 50.610 1.00 0.00 SEGB O +ATOM 1587 O2P DT B 51 74.410 63.300 49.330 1.00 0.00 SEGB O +ATOM 1588 O5' DT B 51 72.370 64.620 49.900 1.00 0.00 SEGB O +ATOM 1589 C5' DT B 51 71.240 64.910 50.690 1.00 0.00 SEGB C +ATOM 1590 H5'1 DT B 51 71.560 65.440 51.590 1.00 0.00 SEGB H +ATOM 1591 H5'2 DT B 51 70.740 63.990 50.990 1.00 0.00 SEGB H +ATOM 1592 C4' DT B 51 70.210 65.770 49.960 1.00 0.00 SEGB C +ATOM 1593 H4' DT B 51 69.270 65.720 50.510 1.00 0.00 SEGB H +ATOM 1594 O4' DT B 51 70.660 67.120 49.940 1.00 0.00 SEGB O +ATOM 1595 C1' DT B 51 70.720 67.570 48.600 1.00 0.00 SEGB C +ATOM 1596 H1' DT B 51 69.790 68.100 48.360 1.00 0.00 SEGB H +ATOM 1597 N1 DT B 51 71.900 68.460 48.430 1.00 0.00 SEGB N +ATOM 1598 C6 DT B 51 73.180 67.940 48.420 1.00 0.00 SEGB C +ATOM 1599 H6 DT B 51 73.330 66.890 48.570 1.00 0.00 SEGB H +ATOM 1600 C5 DT B 51 74.260 68.750 48.240 1.00 0.00 SEGB C +ATOM 1601 C7 DT B 51 75.650 68.140 48.180 1.00 0.00 SEGB C +ATOM 1602 H71 DT B 51 75.620 67.060 48.230 1.00 0.00 SEGB H +ATOM 1603 H72 DT B 51 76.120 68.450 47.250 1.00 0.00 SEGB H +ATOM 1604 H73 DT B 51 76.250 68.540 49.000 1.00 0.00 SEGB H +ATOM 1605 C4 DT B 51 74.090 70.190 48.090 1.00 0.00 SEGB C +ATOM 1606 O4 DT B 51 75.000 70.990 47.930 1.00 0.00 SEGB O +ATOM 1607 N3 DT B 51 72.780 70.630 48.140 1.00 0.00 SEGB N +ATOM 1608 H3 DT B 51 72.620 71.620 48.060 1.00 0.00 SEGB H +ATOM 1609 C2 DT B 51 71.670 69.840 48.310 1.00 0.00 SEGB C +ATOM 1610 O2 DT B 51 70.550 70.350 48.350 1.00 0.00 SEGB O +ATOM 1611 C3' DT B 51 69.980 65.280 48.530 1.00 0.00 SEGB C +ATOM 1612 H3' DT B 51 70.390 64.280 48.380 1.00 0.00 SEGB H +ATOM 1613 C2' DT B 51 70.790 66.300 47.740 1.00 0.00 SEGB C +ATOM 1614 H2'1 DT B 51 71.800 65.910 47.630 1.00 0.00 SEGB H +ATOM 1615 H2'2 DT B 51 70.390 66.480 46.750 1.00 0.00 SEGB H +ATOM 1616 O3' DT B 51 68.590 65.250 48.270 1.00 0.00 SEGB O +ATOM 1617 P DC B 52 68.000 65.060 46.800 1.00 0.00 SEGB P +ATOM 1618 O1P DC B 52 66.710 64.380 46.950 1.00 0.00 SEGB O +ATOM 1619 O2P DC B 52 69.030 64.510 45.890 1.00 0.00 SEGB O +ATOM 1620 O5' DC B 52 67.740 66.590 46.430 1.00 0.00 SEGB O +ATOM 1621 C5' DC B 52 66.910 67.380 47.260 1.00 0.00 SEGB C +ATOM 1622 H5'1 DC B 52 67.410 67.560 48.210 1.00 0.00 SEGB H +ATOM 1623 H5'2 DC B 52 65.980 66.840 47.460 1.00 0.00 SEGB H +ATOM 1624 C4' DC B 52 66.530 68.720 46.640 1.00 0.00 SEGB C +ATOM 1625 H4' DC B 52 65.770 69.160 47.290 1.00 0.00 SEGB H +ATOM 1626 O4' DC B 52 67.650 69.610 46.580 1.00 0.00 SEGB O +ATOM 1627 C1' DC B 52 67.960 69.940 45.230 1.00 0.00 SEGB C +ATOM 1628 H1' DC B 52 67.570 70.940 45.010 1.00 0.00 SEGB H +ATOM 1629 N1 DC B 52 69.440 69.910 45.050 1.00 0.00 SEGB N +ATOM 1630 C6 DC B 52 70.140 68.730 45.140 1.00 0.00 SEGB C +ATOM 1631 H6 DC B 52 69.590 67.820 45.320 1.00 0.00 SEGB H +ATOM 1632 C5 DC B 52 71.490 68.720 45.020 1.00 0.00 SEGB C +ATOM 1633 H5 DC B 52 72.040 67.800 45.090 1.00 0.00 SEGB H +ATOM 1634 C4 DC B 52 72.130 69.970 44.790 1.00 0.00 SEGB C +ATOM 1635 N4 DC B 52 73.420 70.020 44.620 1.00 0.00 SEGB N +ATOM 1636 H41 DC B 52 73.830 70.950 44.530 1.00 0.00 SEGB H +ATOM 1637 H42 DC B 52 74.000 69.210 44.770 1.00 0.00 SEGB H +ATOM 1638 N3 DC B 52 71.480 71.110 44.710 1.00 0.00 SEGB N +ATOM 1639 C2 DC B 52 70.130 71.110 44.860 1.00 0.00 SEGB C +ATOM 1640 O2 DC B 52 69.550 72.190 44.800 1.00 0.00 SEGB O +ATOM 1641 C3' DC B 52 65.960 68.600 45.230 1.00 0.00 SEGB C +ATOM 1642 H3' DC B 52 65.630 67.580 45.040 1.00 0.00 SEGB H +ATOM 1643 C2' DC B 52 67.190 68.930 44.380 1.00 0.00 SEGB C +ATOM 1644 H2'1 DC B 52 67.760 68.010 44.210 1.00 0.00 SEGB H +ATOM 1645 H2'2 DC B 52 66.920 69.350 43.410 1.00 0.00 SEGB H +ATOM 1646 O3' DC B 52 64.870 69.500 45.100 1.00 0.00 SEGB O +ATOM 1647 P DA B 53 64.100 69.690 43.720 1.00 0.00 SEGB P +ATOM 1648 O1P DA B 53 62.700 70.110 43.980 1.00 0.00 SEGB O +ATOM 1649 O2P DA B 53 64.340 68.510 42.860 1.00 0.00 SEGB O +ATOM 1650 O5' DA B 53 64.860 70.950 43.130 1.00 0.00 SEGB O +ATOM 1651 C5' DA B 53 64.800 72.180 43.850 1.00 0.00 SEGB C +ATOM 1652 H5'1 DA B 53 65.360 72.090 44.780 1.00 0.00 SEGB H 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74.260 41.290 1.00 0.00 SEGB C +ATOM 1670 H2 DA B 53 71.870 75.250 41.240 1.00 0.00 SEGB H +ATOM 1671 N3 DA B 53 70.110 74.210 41.390 1.00 0.00 SEGB N +ATOM 1672 C4 DA B 53 69.660 72.920 41.460 1.00 0.00 SEGB C +ATOM 1673 C3' DA B 53 64.770 73.410 41.660 1.00 0.00 SEGB C +ATOM 1674 H3' DA B 53 63.940 72.720 41.540 1.00 0.00 SEGB H +ATOM 1675 C2' DA B 53 65.980 72.890 40.880 1.00 0.00 SEGB C +ATOM 1676 H2'1 DA B 53 65.940 71.810 40.860 1.00 0.00 SEGB H +ATOM 1677 H2'2 DA B 53 66.030 73.260 39.860 1.00 0.00 SEGB H +ATOM 1678 O3' DA B 53 64.330 74.720 41.370 1.00 0.00 SEGB O +ATOM 1679 P DG B 54 64.010 75.200 39.890 1.00 0.00 SEGB P +ATOM 1680 O1P DG B 54 63.010 76.290 39.960 1.00 0.00 SEGB O +ATOM 1681 O2P DG B 54 63.720 74.020 39.070 1.00 0.00 SEGB O +ATOM 1682 O5' DG B 54 65.430 75.840 39.530 1.00 0.00 SEGB O +ATOM 1683 C5' DG B 54 65.930 76.910 40.340 1.00 0.00 SEGB C +ATOM 1684 H5'1 DG B 54 66.350 76.510 41.260 1.00 0.00 SEGB H +ATOM 1685 H5'2 DG B 54 65.110 77.570 40.600 1.00 0.00 SEGB H +ATOM 1686 C4' DG B 54 66.980 77.770 39.640 1.00 0.00 SEGB C +ATOM 1687 H4' DG B 54 67.070 78.690 40.220 1.00 0.00 SEGB H +ATOM 1688 O4' DG B 54 68.260 77.130 39.600 1.00 0.00 SEGB O +ATOM 1689 C1' DG B 54 68.560 76.760 38.260 1.00 0.00 SEGB C +ATOM 1690 H1' DG B 54 69.370 77.400 37.890 1.00 0.00 SEGB H +ATOM 1691 N9 DG B 54 69.020 75.350 38.210 1.00 0.00 SEGB N +ATOM 1692 C8 DG B 54 68.260 74.200 38.200 1.00 0.00 SEGB C +ATOM 1693 H8 DG B 54 67.180 74.220 38.270 1.00 0.00 SEGB H +ATOM 1694 N7 DG B 54 68.940 73.090 38.110 1.00 0.00 SEGB N +ATOM 1695 C5 DG B 54 70.270 73.540 38.040 1.00 0.00 SEGB C +ATOM 1696 C6 DG B 54 71.510 72.820 37.920 1.00 0.00 SEGB C +ATOM 1697 O6 DG B 54 71.700 71.600 37.850 1.00 0.00 SEGB O +ATOM 1698 N1 DG B 54 72.620 73.640 37.890 1.00 0.00 SEGB N +ATOM 1699 H1 DG B 54 73.520 73.200 37.830 1.00 0.00 SEGB H +ATOM 1700 C2 DG B 54 72.570 74.980 37.990 1.00 0.00 SEGB C +ATOM 1701 N2 DG B 54 73.710 75.600 37.950 1.00 0.00 SEGB N +ATOM 1702 H21 DG B 54 74.590 75.090 37.880 1.00 0.00 SEGB H +ATOM 1703 H22 DG B 54 73.720 76.600 38.080 1.00 0.00 SEGB H +ATOM 1704 N3 DG B 54 71.450 75.700 38.110 1.00 0.00 SEGB N +ATOM 1705 C4 DG B 54 70.320 74.920 38.120 1.00 0.00 SEGB C +ATOM 1706 C3' DG B 54 66.570 78.130 38.210 1.00 0.00 SEGB C +ATOM 1707 H3' DG B 54 65.490 78.030 38.080 1.00 0.00 SEGB H +ATOM 1708 C2' DG B 54 67.300 77.030 37.440 1.00 0.00 SEGB C +ATOM 1709 H2'1 DG B 54 66.660 76.150 37.400 1.00 0.00 SEGB H +ATOM 1710 H2'2 DG B 54 67.530 77.300 36.420 1.00 0.00 SEGB H +ATOM 1711 O3' DG B 54 66.940 79.480 37.940 1.00 0.00 SEGB O +ATOM 1712 P DG B 55 67.110 80.080 36.480 1.00 0.00 SEGB P +ATOM 1713 O1P DG B 55 67.020 81.560 36.540 1.00 0.00 SEGB O +ATOM 1714 O2P DG B 55 66.200 79.360 35.550 1.00 0.00 SEGB O +ATOM 1715 O5' DG B 55 68.610 79.680 36.170 1.00 0.00 SEGB O +ATOM 1716 C5' DG B 55 69.670 80.180 36.990 1.00 0.00 SEGB C +ATOM 1717 H5'1 DG B 55 69.840 79.500 37.820 1.00 0.00 SEGB H +ATOM 1718 H5'2 DG B 55 69.370 81.140 37.420 1.00 0.00 SEGB H +ATOM 1719 C4' DG B 55 70.980 80.410 36.230 1.00 0.00 SEGB C +ATOM 1720 H4' DG B 55 71.550 81.150 36.810 1.00 0.00 SEGB H +ATOM 1721 O4' DG B 55 71.740 79.220 36.140 1.00 0.00 SEGB O +ATOM 1722 C1' DG B 55 71.700 78.700 34.820 1.00 0.00 SEGB C +ATOM 1723 H1' DG B 55 72.710 78.720 34.390 1.00 0.00 SEGB H +ATOM 1724 N9 DG B 55 71.220 77.300 34.830 1.00 0.00 SEGB N +ATOM 1725 C8 DG B 55 69.930 76.840 34.890 1.00 0.00 SEGB C +ATOM 1726 H8 DG B 55 69.100 77.510 35.010 1.00 0.00 SEGB H +ATOM 1727 N7 DG B 55 69.790 75.540 34.780 1.00 0.00 SEGB N +ATOM 1728 C5 DG B 55 71.120 75.100 34.660 1.00 0.00 SEGB C +ATOM 1729 C6 DG B 55 71.670 73.780 34.520 1.00 0.00 SEGB C +ATOM 1730 O6 DG B 55 71.090 72.700 34.420 1.00 0.00 SEGB O +ATOM 1731 N1 DG B 55 73.050 73.770 34.500 1.00 0.00 SEGB N +ATOM 1732 H1 DG B 55 73.520 72.870 34.440 1.00 0.00 SEGB H +ATOM 1733 C2 DG B 55 73.820 74.880 34.580 1.00 0.00 SEGB C +ATOM 1734 N2 DG B 55 75.110 74.720 34.530 1.00 0.00 SEGB N +ATOM 1735 H21 DG B 55 75.530 73.800 34.450 1.00 0.00 SEGB H +ATOM 1736 H22 DG B 55 75.660 75.550 34.540 1.00 0.00 SEGB H +ATOM 1737 N3 DG B 55 73.360 76.120 34.650 1.00 0.00 SEGB N +ATOM 1738 C4 DG B 55 71.990 76.170 34.710 1.00 0.00 SEGB C +ATOM 1739 C3' DG B 55 70.780 80.950 34.810 1.00 0.00 SEGB C +ATOM 1740 H3' DG B 55 69.810 81.440 34.710 1.00 0.00 SEGB H +ATOM 1741 C2' DG B 55 70.790 79.640 34.020 1.00 0.00 SEGB C +ATOM 1742 H2'1 DG B 55 69.770 79.260 33.970 1.00 0.00 SEGB H +ATOM 1743 H2'2 DG B 55 71.130 79.750 33.000 1.00 0.00 SEGB H +ATOM 1744 O3' DG B 55 71.800 81.910 34.510 1.00 0.00 SEGB O +ATOM 1745 P DG B 56 72.280 82.260 33.030 1.00 0.00 SEGB P +ATOM 1746 O1P DG B 56 73.010 83.550 33.060 1.00 0.00 SEGB O +ATOM 1747 O2P DG B 56 71.140 82.100 32.100 1.00 0.00 SEGB O +ATOM 1748 O5' DG B 56 73.330 81.100 32.770 1.00 0.00 SEGB O +ATOM 1749 C5' DG B 56 74.480 80.980 33.610 1.00 0.00 SEGB C +ATOM 1750 H5'1 DG B 56 74.200 80.520 34.560 1.00 0.00 SEGB H +ATOM 1751 H5'2 DG B 56 74.880 81.970 33.810 1.00 0.00 SEGB H +ATOM 1752 C4' DG B 56 75.590 80.140 32.960 1.00 0.00 SEGB C +ATOM 1753 H4' DG B 56 76.510 80.280 33.530 1.00 0.00 SEGB H +ATOM 1754 O4' DG B 56 75.250 78.760 32.970 1.00 0.00 SEGB O +ATOM 1755 C1' DG B 56 75.170 78.270 31.650 1.00 0.00 SEGB C +ATOM 1756 H1' DG B 56 76.080 77.710 31.400 1.00 0.00 SEGB H +ATOM 1757 N9 DG B 56 73.990 77.390 31.500 1.00 0.00 SEGB N +ATOM 1758 C8 DG B 56 72.660 77.750 31.480 1.00 0.00 SEGB C +ATOM 1759 H8 DG B 56 72.340 78.770 31.580 1.00 0.00 SEGB H +ATOM 1760 N7 DG B 56 71.830 76.750 31.320 1.00 0.00 SEGB N +ATOM 1761 C5 DG B 56 72.670 75.640 31.240 1.00 0.00 SEGB C +ATOM 1762 C6 DG B 56 72.380 74.240 31.090 1.00 0.00 SEGB C +ATOM 1763 O6 DG B 56 71.300 73.670 30.990 1.00 0.00 SEGB O +ATOM 1764 N1 DG B 56 73.500 73.440 31.060 1.00 0.00 SEGB N +ATOM 1765 H1 DG B 56 73.370 72.450 31.000 1.00 0.00 SEGB H +ATOM 1766 C2 DG B 56 74.760 73.920 31.170 1.00 0.00 SEGB C +ATOM 1767 N2 DG B 56 75.720 73.040 31.180 1.00 0.00 SEGB N +ATOM 1768 H21 DG B 56 75.520 72.040 31.140 1.00 0.00 SEGB H +ATOM 1769 H22 DG B 56 76.650 73.390 31.370 1.00 0.00 SEGB H +ATOM 1770 N3 DG B 56 75.090 75.200 31.270 1.00 0.00 SEGB N +ATOM 1771 C4 DG B 56 73.990 76.020 31.330 1.00 0.00 SEGB C +ATOM 1772 C3' DG B 56 75.830 80.590 31.510 1.00 0.00 SEGB C +ATOM 1773 H3' DG B 56 75.370 81.560 31.320 1.00 0.00 SEGB H +ATOM 1774 C2' DG B 56 75.060 79.510 30.760 1.00 0.00 SEGB C +ATOM 1775 H2'1 DG B 56 74.030 79.840 30.650 1.00 0.00 SEGB H +ATOM 1776 H2'2 DG B 56 75.460 79.310 29.780 1.00 0.00 SEGB H +ATOM 1777 O3' DG B 56 77.220 80.700 31.220 1.00 0.00 SEGB O +ATOM 1778 P DT B 57 77.780 80.780 29.720 1.00 0.00 SEGB P +ATOM 1779 O1P DT B 57 79.060 81.520 29.710 1.00 0.00 SEGB O +ATOM 1780 O2P DT B 57 76.720 81.240 28.800 1.00 0.00 SEGB O +ATOM 1781 O5' DT B 57 78.080 79.250 29.410 1.00 0.00 SEGB O +ATOM 1782 C5' DT B 57 78.980 78.500 30.220 1.00 0.00 SEGB C +ATOM 1783 H5'1 DT B 57 78.500 78.260 31.170 1.00 0.00 SEGB H +ATOM 1784 H5'2 DT B 57 79.860 79.100 30.430 1.00 0.00 SEGB H +ATOM 1785 C4' DT B 57 79.440 77.210 29.530 1.00 0.00 SEGB C +ATOM 1786 H4' DT B 57 80.280 76.810 30.090 1.00 0.00 SEGB H +ATOM 1787 O4' DT B 57 78.380 76.250 29.520 1.00 0.00 SEGB O +ATOM 1788 C1' DT B 57 77.990 75.960 28.190 1.00 0.00 SEGB C +ATOM 1789 H1' DT B 57 78.420 75.000 27.900 1.00 0.00 SEGB H +ATOM 1790 N1 DT B 57 76.500 75.910 28.080 1.00 0.00 SEGB N +ATOM 1791 C6 DT B 57 75.730 77.070 28.090 1.00 0.00 SEGB C +ATOM 1792 H6 DT B 57 76.220 78.020 28.230 1.00 0.00 SEGB H +ATOM 1793 C5 DT B 57 74.380 77.020 27.930 1.00 0.00 SEGB C +ATOM 1794 C7 DT B 57 73.580 78.310 27.860 1.00 0.00 SEGB C +ATOM 1795 H71 DT B 57 74.230 79.190 27.860 1.00 0.00 SEGB H +ATOM 1796 H72 DT B 57 72.980 78.310 26.950 1.00 0.00 SEGB H +ATOM 1797 H73 DT B 57 72.900 78.360 28.710 1.00 0.00 SEGB H +ATOM 1798 C4 DT B 57 73.690 75.740 27.790 1.00 0.00 SEGB C +ATOM 1799 O4 DT B 57 72.480 75.570 27.660 1.00 0.00 SEGB O +ATOM 1800 N3 DT B 57 74.510 74.640 27.820 1.00 0.00 SEGB N 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80.810 72.740 26.070 1.00 0.00 SEGB C +ATOM 1818 H4' DT B 58 81.210 71.900 26.640 1.00 0.00 SEGB H +ATOM 1819 O4' DT B 58 79.390 72.700 26.130 1.00 0.00 SEGB O +ATOM 1820 C1' DT B 58 78.860 72.560 24.820 1.00 0.00 SEGB C +ATOM 1821 H1' DT B 58 78.630 71.510 24.640 1.00 0.00 SEGB H +ATOM 1822 N1 DT B 58 77.620 73.390 24.710 1.00 0.00 SEGB N +ATOM 1823 C6 DT B 58 77.710 74.760 24.650 1.00 0.00 SEGB C +ATOM 1824 H6 DT B 58 78.670 75.240 24.730 1.00 0.00 SEGB H +ATOM 1825 C5 DT B 58 76.600 75.530 24.520 1.00 0.00 SEGB C +ATOM 1826 C7 DT B 58 76.740 77.040 24.420 1.00 0.00 SEGB C +ATOM 1827 H71 DT B 58 77.780 77.350 24.380 1.00 0.00 SEGB H +ATOM 1828 H72 DT B 58 76.240 77.380 23.500 1.00 0.00 SEGB H +ATOM 1829 H73 DT B 58 76.240 77.510 25.260 1.00 0.00 SEGB H +ATOM 1830 C4 DT B 58 75.280 74.920 24.470 1.00 0.00 SEGB C +ATOM 1831 O4 DT B 58 74.220 75.540 24.380 1.00 0.00 SEGB O +ATOM 1832 N3 DT B 58 75.270 73.540 24.550 1.00 0.00 SEGB N +ATOM 1833 H3 DT B 58 74.370 73.090 24.510 1.00 0.00 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B 59 79.010 67.260 23.460 1.00 0.00 SEGB H +ATOM 1851 O4' DA B 59 77.800 68.800 22.830 1.00 0.00 SEGB O +ATOM 1852 C1' DA B 59 77.390 69.060 21.490 1.00 0.00 SEGB C +ATOM 1853 H1' DA B 59 76.570 68.380 21.210 1.00 0.00 SEGB H +ATOM 1854 N9 DA B 59 76.930 70.460 21.400 1.00 0.00 SEGB N +ATOM 1855 C8 DA B 59 77.700 71.600 21.400 1.00 0.00 SEGB C +ATOM 1856 H8 DA B 59 78.780 71.550 21.460 1.00 0.00 SEGB H +ATOM 1857 N7 DA B 59 77.040 72.720 21.320 1.00 0.00 SEGB N +ATOM 1858 C5 DA B 59 75.700 72.270 21.230 1.00 0.00 SEGB C +ATOM 1859 C6 DA B 59 74.450 72.890 21.090 1.00 0.00 SEGB C +ATOM 1860 N6 DA B 59 74.250 74.190 21.000 1.00 0.00 SEGB N +ATOM 1861 H61 DA B 59 73.300 74.530 20.940 1.00 0.00 SEGB H +ATOM 1862 H62 DA B 59 75.020 74.850 21.060 1.00 0.00 SEGB H +ATOM 1863 N1 DA B 59 73.320 72.180 20.980 1.00 0.00 SEGB N +ATOM 1864 C2 DA B 59 73.410 70.860 21.060 1.00 0.00 SEGB C +ATOM 1865 H2 DA B 59 72.480 70.320 20.980 1.00 0.00 SEGB H +ATOM 1866 N3 DA B 59 74.500 70.130 21.250 1.00 0.00 SEGB N +ATOM 1867 C4 DA B 59 75.630 70.900 21.300 1.00 0.00 SEGB C +ATOM 1868 C3' DA B 59 79.380 67.720 21.420 1.00 0.00 SEGB C +ATOM 1869 H3' DA B 59 80.450 67.770 21.200 1.00 0.00 SEGB H +ATOM 1870 C2' DA B 59 78.610 68.770 20.610 1.00 0.00 SEGB C +ATOM 1871 H2'1 DA B 59 79.230 69.650 20.470 1.00 0.00 SEGB H +ATOM 1872 H2'2 DA B 59 78.310 68.400 19.630 1.00 0.00 SEGB H +ATOM 1873 O3' DA B 59 78.910 66.400 21.300 1.00 0.00 SEGB O +ATOM 1874 P DG B 60 78.810 65.630 19.920 1.00 0.00 SEGB P +ATOM 1875 O1P DG B 60 78.890 64.190 20.230 1.00 0.00 SEGB O +ATOM 1876 O2P DG B 60 79.760 66.230 18.960 1.00 0.00 SEGB O +ATOM 1877 O5' DG B 60 77.330 65.990 19.510 1.00 0.00 SEGB O +ATOM 1878 C5' DG B 60 76.220 65.540 20.290 1.00 0.00 SEGB C +ATOM 1879 H5'1 DG B 60 76.120 66.160 21.180 1.00 0.00 SEGB H +ATOM 1880 H5'2 DG B 60 76.400 64.510 20.610 1.00 0.00 SEGB H +ATOM 1881 C4' DG B 60 74.920 65.560 19.490 1.00 0.00 SEGB C +ATOM 1882 H4' DG B 60 74.180 64.970 20.030 1.00 0.00 SEGB H +ATOM 1883 O4' DG B 60 74.430 66.890 19.400 1.00 0.00 SEGB O +ATOM 1884 C1' DG B 60 74.350 67.280 18.040 1.00 0.00 SEGB C +ATOM 1885 H1' DG B 60 73.310 67.220 17.700 1.00 0.00 SEGB H +ATOM 1886 N9 DG B 60 74.820 68.680 17.920 1.00 0.00 SEGB N +ATOM 1887 C8 DG B 60 76.110 69.170 17.920 1.00 0.00 SEGB C +ATOM 1888 H8 DG B 60 76.970 68.510 17.970 1.00 0.00 SEGB H +ATOM 1889 N7 DG B 60 76.210 70.470 17.890 1.00 0.00 SEGB N +ATOM 1890 C5 DG B 60 74.870 70.890 17.820 1.00 0.00 SEGB C +ATOM 1891 C6 DG B 60 74.270 72.190 17.730 1.00 0.00 SEGB C +ATOM 1892 O6 DG B 60 74.810 73.310 17.730 1.00 0.00 SEGB O +ATOM 1893 N1 DG B 60 72.890 72.170 17.650 1.00 0.00 SEGB N +ATOM 1894 H1 DG B 60 72.400 73.050 17.600 1.00 0.00 SEGB H +ATOM 1895 C2 DG B 60 72.160 71.030 17.640 1.00 0.00 SEGB C +ATOM 1896 N2 DG B 60 70.880 71.150 17.480 1.00 0.00 SEGB N +ATOM 1897 H21 DG B 60 70.450 72.070 17.370 1.00 0.00 SEGB H +ATOM 1898 H22 DG B 60 70.360 70.300 17.360 1.00 0.00 SEGB H +ATOM 1899 N3 DG B 60 72.660 69.810 17.730 1.00 0.00 SEGB N +ATOM 1900 C4 DG B 60 74.020 69.790 17.820 1.00 0.00 SEGB C +ATOM 1901 C3' DG B 60 75.100 64.970 18.080 1.00 0.00 SEGB C +ATOM 1902 H3' DG B 60 76.040 64.430 18.010 1.00 0.00 SEGB H +ATOM 1903 C2' DG B 60 75.200 66.270 17.270 1.00 0.00 SEGB C +ATOM 1904 H2'1 DG B 60 76.240 66.580 17.240 1.00 0.00 SEGB H +ATOM 1905 H2'2 DG B 60 74.860 66.160 16.240 1.00 0.00 SEGB H +ATOM 1906 O3' DG B 60 74.040 64.060 17.780 1.00 0.00 SEGB O +ATOM 1907 P DC B 61 73.700 63.610 16.270 1.00 0.00 SEGB P +ATOM 1908 O1P DC B 61 73.000 62.310 16.280 1.00 0.00 SEGB O +ATOM 1909 O2P DC B 61 74.910 63.750 15.440 1.00 0.00 SEGB O +ATOM 1910 O5' DC B 61 72.640 64.740 15.890 1.00 0.00 SEGB O +ATOM 1911 C5' DC B 61 71.490 64.930 16.710 1.00 0.00 SEGB C +ATOM 1912 H5'1 DC B 61 71.780 65.460 17.620 1.00 0.00 SEGB H +ATOM 1913 H5'2 DC B 61 71.090 63.960 17.010 1.00 0.00 SEGB H +ATOM 1914 C4' DC B 61 70.360 65.710 16.040 1.00 0.00 SEGB C +ATOM 1915 H4' DC B 61 69.470 65.570 16.650 1.00 0.00 SEGB H +ATOM 1916 O4' DC B 61 70.650 67.090 16.000 1.00 0.00 SEGB O +ATOM 1917 C1' DC B 61 70.780 67.520 14.660 1.00 0.00 SEGB C +ATOM 1918 H1' DC B 61 69.880 68.060 14.370 1.00 0.00 SEGB H +ATOM 1919 N1 DC B 61 71.960 68.430 14.550 1.00 0.00 SEGB N +ATOM 1920 C6 DC B 61 73.240 67.940 14.640 1.00 0.00 SEGB C +ATOM 1921 H6 DC B 61 73.400 66.880 14.780 1.00 0.00 SEGB H +ATOM 1922 C5 DC B 61 74.290 68.790 14.590 1.00 0.00 SEGB C +ATOM 1923 H5 DC B 61 75.300 68.420 14.670 1.00 0.00 SEGB H +ATOM 1924 C4 DC B 61 74.000 70.170 14.470 1.00 0.00 SEGB C +ATOM 1925 N4 DC B 61 74.960 71.040 14.480 1.00 0.00 SEGB N +ATOM 1926 H41 DC B 61 74.720 72.010 14.370 1.00 0.00 SEGB H +ATOM 1927 H42 DC B 61 75.910 70.720 14.430 1.00 0.00 SEGB H +ATOM 1928 N3 DC B 61 72.790 70.670 14.390 1.00 0.00 SEGB N +ATOM 1929 C2 DC B 61 71.740 69.810 14.420 1.00 0.00 SEGB C +ATOM 1930 O2 DC B 61 70.620 70.300 14.340 1.00 0.00 SEGB O +ATOM 1931 C3' DC B 61 70.060 65.230 14.610 1.00 0.00 SEGB C +ATOM 1932 H3' DC B 61 70.430 64.220 14.440 1.00 0.00 SEGB H +ATOM 1933 C2' DC B 61 70.880 66.250 13.810 1.00 0.00 SEGB C +ATOM 1934 H2'1 DC B 61 71.900 65.880 13.740 1.00 0.00 SEGB H +ATOM 1935 H2'2 DC B 61 70.520 66.410 12.810 1.00 0.00 SEGB H +ATOM 1936 O3' DC B 61 68.650 65.260 14.410 1.00 0.00 SEGB O +ATOM 1937 P DA B 62 67.950 65.370 12.980 1.00 0.00 SEGB P +ATOM 1938 O1P DA B 62 66.550 64.920 13.140 1.00 0.00 SEGB O +ATOM 1939 O2P DA B 62 68.790 64.770 11.920 1.00 0.00 SEGB O +ATOM 1940 O5' DA B 62 67.930 66.940 12.780 1.00 0.00 SEGB O +ATOM 1941 C5' DA B 62 67.190 67.780 13.660 1.00 0.00 SEGB C +ATOM 1942 H5'1 DA B 62 67.820 68.120 14.490 1.00 0.00 SEGB H +ATOM 1943 H5'2 DA B 62 66.350 67.240 14.080 1.00 0.00 SEGB H +ATOM 1944 C4' DA B 62 66.630 69.000 12.920 1.00 0.00 SEGB C +ATOM 1945 H4' DA B 62 65.830 69.420 13.540 1.00 0.00 SEGB H +ATOM 1946 O4' DA B 62 67.610 70.010 12.740 1.00 0.00 SEGB O +ATOM 1947 C1' DA B 62 67.960 70.110 11.370 1.00 0.00 SEGB C +ATOM 1948 H1' DA B 62 67.620 71.080 10.990 1.00 0.00 SEGB H +ATOM 1949 N9 DA B 62 69.440 70.030 11.240 1.00 0.00 SEGB N +ATOM 1950 C8 DA B 62 70.260 68.930 11.310 1.00 0.00 SEGB C +ATOM 1951 H8 DA B 62 69.870 67.930 11.450 1.00 0.00 SEGB H +ATOM 1952 N7 DA B 62 71.530 69.180 11.170 1.00 0.00 SEGB N +ATOM 1953 C5 DA B 62 71.550 70.580 11.040 1.00 0.00 SEGB C +ATOM 1954 C6 DA B 62 72.560 71.550 10.900 1.00 0.00 SEGB C +ATOM 1955 N6 DA B 62 73.850 71.290 10.880 1.00 0.00 SEGB N +ATOM 1956 H61 DA B 62 74.500 72.060 10.830 1.00 0.00 SEGB H +ATOM 1957 H62 DA B 62 74.180 70.340 11.040 1.00 0.00 SEGB H +ATOM 1958 N1 DA B 62 72.270 72.840 10.770 1.00 0.00 SEGB N +ATOM 1959 C2 DA B 62 71.000 73.200 10.770 1.00 0.00 SEGB C +ATOM 1960 H2 DA B 62 70.800 74.250 10.650 1.00 0.00 SEGB H +ATOM 1961 N3 DA B 62 69.930 72.420 10.920 1.00 0.00 SEGB N +ATOM 1962 C4 DA B 62 70.280 71.100 11.070 1.00 0.00 SEGB C +ATOM 1963 C3' DA B 62 66.070 68.620 11.550 1.00 0.00 SEGB C +ATOM 1964 H3' DA B 62 65.890 67.550 11.470 1.00 0.00 SEGB H +ATOM 1965 C2' DA B 62 67.240 68.980 10.640 1.00 0.00 SEGB C +ATOM 1966 H2'1 DA B 62 67.880 68.100 10.530 1.00 0.00 SEGB H +ATOM 1967 H2'2 DA B 62 66.920 69.280 9.660 1.00 0.00 SEGB H +ATOM 1968 O3' DA B 62 64.850 69.310 11.330 1.00 0.00 SEGB O +ATOM 1969 P DT B 63 64.170 69.430 9.900 1.00 0.00 SEGB P +ATOM 1970 O1P DT B 63 62.760 69.770 10.160 1.00 0.00 SEGB O +ATOM 1971 O2P DT B 63 64.510 68.230 9.110 1.00 0.00 SEGB O +ATOM 1972 O5' DT B 63 64.890 70.740 9.340 1.00 0.00 SEGB O +ATOM 1973 C5' DT B 63 64.810 71.950 10.090 1.00 0.00 SEGB C +ATOM 1974 H5'1 DT B 63 65.370 71.860 11.020 1.00 0.00 SEGB H +ATOM 1975 H5'2 DT B 63 63.770 72.140 10.340 1.00 0.00 SEGB H +ATOM 1976 C4' DT B 63 65.300 73.190 9.350 1.00 0.00 SEGB C +ATOM 1977 H4' DT B 63 64.980 74.070 9.910 1.00 0.00 SEGB H +ATOM 1978 O4' DT B 63 66.720 73.190 9.290 1.00 0.00 SEGB O +ATOM 1979 C1' DT B 63 67.140 73.310 7.950 1.00 0.00 SEGB C +ATOM 1980 H1' DT B 63 67.380 74.350 7.730 1.00 0.00 SEGB H +ATOM 1981 N1 DT B 63 68.340 72.450 7.790 1.00 0.00 SEGB N +ATOM 1982 C6 DT B 63 68.240 71.070 7.860 1.00 0.00 SEGB C +ATOM 1983 H6 DT B 63 67.280 70.630 8.060 1.00 0.00 SEGB H +ATOM 1984 C5 DT B 63 69.330 70.280 7.690 1.00 0.00 SEGB C +ATOM 1985 C7 DT B 63 69.160 68.770 7.760 1.00 0.00 SEGB C +ATOM 1986 H71 DT B 63 69.520 68.320 6.840 1.00 0.00 SEGB H +ATOM 1987 H72 DT B 63 69.760 68.370 8.580 1.00 0.00 SEGB H +ATOM 1988 H73 DT B 63 68.120 68.480 7.890 1.00 0.00 SEGB H +ATOM 1989 C4 DT B 63 70.640 70.860 7.430 1.00 0.00 SEGB C +ATOM 1990 O4 DT B 63 71.660 70.240 7.160 1.00 0.00 SEGB O +ATOM 1991 N3 DT B 63 70.670 72.240 7.460 1.00 0.00 SEGB N +ATOM 1992 H3 DT B 63 71.570 72.690 7.350 1.00 0.00 SEGB H +ATOM 1993 C2 DT B 63 69.590 73.070 7.630 1.00 0.00 SEGB C +ATOM 1994 O2 DT B 63 69.750 74.280 7.600 1.00 0.00 SEGB O +ATOM 1995 C3' DT B 63 64.730 73.290 7.930 1.00 0.00 SEGB C +ATOM 1996 H3' DT B 63 63.910 72.590 7.780 1.00 0.00 SEGB H +ATOM 1997 C2' DT B 63 65.940 72.860 7.100 1.00 0.00 SEGB C +ATOM 1998 H2'1 DT B 63 65.900 71.780 6.980 1.00 0.00 SEGB H +ATOM 1999 H2'2 DT B 63 65.950 73.320 6.120 1.00 0.00 SEGB H +ATOM 2000 O3' DT B 63 64.270 74.610 7.720 1.00 0.00 SEGB O +ATOM 2001 P DC B 64 63.840 75.200 6.300 1.00 0.00 SEGB P +ATOM 2002 O1P DC B 64 62.780 76.200 6.530 1.00 0.00 SEGB O +ATOM 2003 O2P DC B 64 63.580 74.100 5.330 1.00 0.00 SEGB O +ATOM 2004 O5' DC B 64 65.170 75.940 5.860 1.00 0.00 SEGB O +ATOM 2005 C5' DC B 64 65.660 77.030 6.620 1.00 0.00 SEGB C +ATOM 2006 H5'1 DC B 64 65.960 76.690 7.610 1.00 0.00 SEGB H +ATOM 2007 H5'2 DC B 64 64.870 77.780 6.740 1.00 0.00 SEGB H +ATOM 2008 C4' DC B 64 66.860 77.720 5.950 1.00 0.00 SEGB C +ATOM 2009 H4' DC B 64 67.090 78.630 6.500 1.00 0.00 SEGB H +ATOM 2010 O4' DC B 64 67.980 76.850 6.000 1.00 0.00 SEGB O +ATOM 2011 C1' DC B 64 68.540 76.690 4.710 1.00 0.00 SEGB C +ATOM 2012 H1' DC B 64 69.360 77.410 4.580 1.00 0.00 SEGB H +ATOM 2013 N1 DC B 64 69.020 75.290 4.550 1.00 0.00 SEGB N +ATOM 2014 C6 DC B 64 68.130 74.240 4.610 1.00 0.00 SEGB C +ATOM 2015 H6 DC B 64 67.090 74.470 4.820 1.00 0.00 SEGB H +ATOM 2016 C5 DC B 64 68.550 72.970 4.440 1.00 0.00 SEGB C +ATOM 2017 H5 DC B 64 67.850 72.150 4.480 1.00 0.00 SEGB H +ATOM 2018 C4 DC B 64 69.940 72.770 4.200 1.00 0.00 SEGB C +ATOM 2019 N4 DC B 64 70.420 71.570 4.080 1.00 0.00 SEGB N +ATOM 2020 H41 DC B 64 71.430 71.470 3.990 1.00 0.00 SEGB H +ATOM 2021 H42 DC B 64 69.840 70.770 4.220 1.00 0.00 SEGB H +ATOM 2022 N3 DC B 64 70.810 73.750 4.130 1.00 0.00 SEGB N +ATOM 2023 C2 DC B 64 70.370 75.020 4.300 1.00 0.00 SEGB C +ATOM 2024 O2 DC B 64 71.200 75.920 4.160 1.00 0.00 SEGB O +ATOM 2025 C3' DC B 64 66.540 78.070 4.490 1.00 0.00 SEGB C +ATOM 2026 H3' DC B 64 65.490 77.870 4.270 1.00 0.00 SEGB H +ATOM 2027 C2' DC B 64 67.400 77.030 3.760 1.00 0.00 SEGB C +ATOM 2028 H2'1 DC B 64 66.770 76.170 3.540 1.00 0.00 SEGB H +ATOM 2029 H2'2 DC B 64 67.790 77.410 2.830 1.00 0.00 SEGB H +ATOM 2030 O3' DC B 64 66.820 79.430 4.190 1.00 0.00 SEGB O +ATOM 2031 P DT B 65 66.840 80.000 2.690 1.00 0.00 SEGB P +ATOM 2032 O1P DT B 65 66.530 81.450 2.690 1.00 0.00 SEGB O +ATOM 2033 O2P DT B 65 66.060 79.090 1.810 1.00 0.00 SEGB O +ATOM 2034 O5' DT B 65 68.380 79.830 2.320 1.00 0.00 SEGB O +ATOM 2035 C5' DT B 65 69.370 80.430 3.130 1.00 0.00 SEGB C +ATOM 2036 H5'1 DT B 65 69.400 79.940 4.110 1.00 0.00 SEGB H +ATOM 2037 H5'2 DT B 65 69.110 81.480 3.290 1.00 0.00 SEGB H +ATOM 2038 C4' DT B 65 70.770 80.380 2.510 1.00 0.00 SEGB C +ATOM 2039 H4' DT B 65 71.430 81.000 3.110 1.00 0.00 SEGB H +ATOM 2040 O4' DT B 65 71.270 79.050 2.510 1.00 0.00 SEGB O +ATOM 2041 C1' DT B 65 71.530 78.630 1.180 1.00 0.00 SEGB C +ATOM 2042 H1' DT B 65 72.600 78.760 0.970 1.00 0.00 SEGB H +ATOM 2043 N1 DT B 65 71.140 77.200 1.030 1.00 0.00 SEGB N +ATOM 2044 C6 DT B 65 69.810 76.820 1.040 1.00 0.00 SEGB C +ATOM 2045 H6 DT B 65 69.050 77.590 1.130 1.00 0.00 SEGB H +ATOM 2046 C5 DT B 65 69.460 75.520 0.950 1.00 0.00 SEGB C +ATOM 2047 C7 DT B 65 67.990 75.140 0.940 1.00 0.00 SEGB C +ATOM 2048 H71 DT B 65 67.760 74.620 0.010 1.00 0.00 SEGB H +ATOM 2049 H72 DT B 65 67.790 74.460 1.770 1.00 0.00 SEGB H +ATOM 2050 H73 DT B 65 67.360 76.020 1.030 1.00 0.00 SEGB H +ATOM 2051 C4 DT B 65 70.460 74.470 0.870 1.00 0.00 SEGB C +ATOM 2052 O4 DT B 65 70.230 73.270 0.780 1.00 0.00 SEGB O +ATOM 2053 N3 DT B 65 71.760 74.920 0.880 1.00 0.00 SEGB N +ATOM 2054 H3 DT B 65 72.490 74.210 0.870 1.00 0.00 SEGB H +ATOM 2055 C2 DT B 65 72.160 76.240 0.930 1.00 0.00 SEGB C +ATOM 2056 O2 DT B 65 73.350 76.510 0.830 1.00 0.00 SEGB O +ATOM 2057 C3' DT B 65 70.780 80.900 1.060 1.00 0.00 SEGB C +ATOM 2058 H3' DT B 65 69.890 81.500 0.850 1.00 0.00 SEGB H +ATOM 2059 C2' DT B 65 70.750 79.600 0.280 1.00 0.00 SEGB C +ATOM 2060 H2'1 DT B 65 69.710 79.300 0.150 1.00 0.00 SEGB H +ATOM 2061 H2'2 DT B 65 71.200 79.690 -0.700 1.00 0.00 SEGB H +ATOM 2062 O3' DT B 65 71.950 81.690 0.870 1.00 0.00 SEGB O +ATOM 2063 P DC B 66 72.400 82.240 -0.570 1.00 0.00 SEGB P +ATOM 2064 O1P DC B 66 73.090 83.530 -0.350 1.00 0.00 SEGB O +ATOM 2065 O2P DC B 66 71.260 82.180 -1.510 1.00 0.00 SEGB O +ATOM 2066 O5' DC B 66 73.470 81.130 -1.000 1.00 0.00 SEGB O +ATOM 2067 C5' DC B 66 74.630 80.900 -0.210 1.00 0.00 SEGB C +ATOM 2068 H5'1 DC B 66 74.340 80.460 0.750 1.00 0.00 SEGB H +ATOM 2069 H5'2 DC B 66 75.120 81.840 -0.030 1.00 0.00 SEGB H +ATOM 2070 C4' DC B 66 75.640 79.970 -0.900 1.00 0.00 SEGB C +ATOM 2071 H4' DC B 66 76.530 79.920 -0.270 1.00 0.00 SEGB H +ATOM 2072 O4' DC B 66 75.090 78.670 -1.040 1.00 0.00 SEGB O +ATOM 2073 C1' DC B 66 75.110 78.280 -2.400 1.00 0.00 SEGB C +ATOM 2074 H1' DC B 66 76.010 77.690 -2.590 1.00 0.00 SEGB H +ATOM 2075 N1 DC B 66 73.870 77.480 -2.640 1.00 0.00 SEGB N +ATOM 2076 C6 DC B 66 72.630 78.030 -2.420 1.00 0.00 SEGB C +ATOM 2077 H6 DC B 66 72.570 79.090 -2.220 1.00 0.00 SEGB H +ATOM 2078 C5 DC B 66 71.530 77.240 -2.410 1.00 0.00 SEGB C +ATOM 2079 H5 DC B 66 70.560 77.670 -2.220 1.00 0.00 SEGB H +ATOM 2080 C4 DC B 66 71.720 75.850 -2.620 1.00 0.00 SEGB C +ATOM 2081 N4 DC B 66 70.710 75.030 -2.590 1.00 0.00 SEGB N +ATOM 2082 H41 DC B 66 70.910 74.040 -2.690 1.00 0.00 SEGB H +ATOM 2083 H42 DC B 66 69.790 75.380 -2.410 1.00 0.00 SEGB H +ATOM 2084 N3 DC B 66 72.880 75.310 -2.890 1.00 0.00 SEGB N +ATOM 2085 C2 DC B 66 73.980 76.110 -2.900 1.00 0.00 SEGB C +ATOM 2086 O2 DC B 66 75.050 75.540 -3.080 1.00 0.00 SEGB O +ATOM 2087 C3' DC B 66 76.030 80.470 -2.290 1.00 0.00 SEGB C +ATOM 2088 H3' DC B 66 75.780 81.530 -2.420 1.00 0.00 SEGB H +ATOM 2089 C2' DC B 66 75.180 79.590 -3.210 1.00 0.00 SEGB C +ATOM 2090 H2'1 DC B 66 74.200 80.040 -3.340 1.00 0.00 SEGB H +ATOM 2091 H2'2 DC B 66 75.660 79.430 -4.170 1.00 0.00 SEGB H +ATOM 2092 O3' DC B 66 77.400 80.250 -2.550 1.00 0.00 SEGB O +ATOM 2093 H3T DC B 66 77.760 81.010 -3.060 1.00 0.00 SEGB H +ATOM 2094 Ca2 Ca2 I 67 115.480 125.090 8.840 1.00 0.00 SEGI C +ATOM 2095 Ca2 Ca2 I 68 118.710 114.230 35.770 1.00 0.00 SEGI C +ATOM 2096 Ca2 Ca2 I 69 118.540 114.270 73.130 1.00 0.00 SEGI C +ATOM 2097 Ca2 Ca2 I 70 117.080 114.080 84.160 1.00 0.00 SEGI C +ATOM 2098 Ca2 Ca2 I 71 122.490 130.750 81.520 1.00 0.00 SEGI C +ATOM 2099 Ca2 Ca2 I 72 113.630 132.470 49.820 1.00 0.00 SEGI C +ATOM 2100 Ca2 Ca2 I 73 112.160 2.470 1.370 1.00 0.00 SEGI C +ATOM 2101 Ca2 Ca2 I 74 114.430 4.390 11.700 1.00 0.00 SEGI C +ATOM 2102 Ca2 Ca2 I 75 118.490 18.060 2.950 1.00 0.00 SEGI C +ATOM 2103 Ca2 Ca2 I 76 113.620 8.020 60.130 1.00 0.00 SEGI C +ATOM 2104 Ca2 Ca2 I 77 119.500 24.510 78.090 1.00 0.00 SEGI C +ATOM 2105 Ca2 Ca2 I 78 126.400 45.640 23.410 1.00 0.00 SEGI C +ATOM 2106 Ca2 Ca2 I 79 123.490 49.180 59.450 1.00 0.00 SEGI C +ATOM 2107 Ca2 Ca2 I 80 122.060 70.910 24.750 1.00 0.00 SEGI C +ATOM 2108 Ca2 Ca2 I 81 111.660 61.390 56.370 1.00 0.00 SEGI C +ATOM 2109 Ca2 Ca2 I 82 120.340 76.090 60.270 1.00 0.00 SEGI C +ATOM 2110 Ca2 Ca2 I 83 119.230 63.550 97.460 1.00 0.00 SEGI C +ATOM 2111 Ca2 Ca2 I 84 124.290 85.860 28.590 1.00 0.00 SEGI C +ATOM 2112 Ca2 Ca2 I 85 116.090 93.220 26.890 1.00 0.00 SEGI C +ATOM 2113 Ca2 Ca2 I 86 107.400 87.630 51.170 1.00 0.00 SEGI C +ATOM 2114 Ca2 Ca2 I 87 125.550 92.960 60.470 1.00 0.00 SEGI C +ATOM 2115 Ca2 Ca2 I 88 125.320 87.840 70.690 1.00 0.00 SEGI C +ATOM 2116 Ca2 Ca2 I 89 46.670 12.070 0.260 1.00 0.00 SEGI C +ATOM 2117 Ca2 Ca2 I 90 110.680 103.610 8.780 1.00 0.00 SEGI C +ATOM 2118 Ca2 Ca2 I 91 109.370 102.220 36.050 1.00 0.00 SEGI C +ATOM 2119 Ca2 Ca2 I 92 110.150 105.730 59.800 1.00 0.00 SEGI C +ATOM 2120 Ca2 Ca2 I 93 122.520 99.870 98.700 1.00 0.00 SEGI C +ATOM 2121 Ca2 Ca2 I 94 113.350 98.690 96.540 1.00 0.00 SEGI C +ATOM 2122 Ca2 Ca2 I 95 120.680 109.090 93.470 1.00 0.00 SEGI C +ATOM 2123 Ca2 Ca2 I 96 139.430 114.290 88.580 1.00 0.00 SEGI C +ATOM 2124 Ca2 Ca2 I 97 134.860 143.550 0.400 1.00 0.00 SEGI C +ATOM 2125 Ca2 Ca2 I 98 137.090 130.250 46.560 1.00 0.00 SEGI C +ATOM 2126 Ca2 Ca2 I 99 134.660 142.480 73.410 1.00 0.00 SEGI C +ATOM 2127 Ca2 Ca2 I 100 136.330 139.530 94.260 1.00 0.00 SEGI C +ATOM 2128 Ca2 Ca2 I 101 142.440 4.570 9.780 1.00 0.00 SEGI C +ATOM 2129 Ca2 Ca2 I 102 142.030 10.780 86.100 1.00 0.00 SEGI C +ATOM 2130 Ca2 Ca2 I 103 139.590 16.710 97.680 1.00 0.00 SEGI C +ATOM 2131 Ca2 Ca2 I 104 136.830 34.340 4.480 1.00 0.00 SEGI C +ATOM 2132 Ca2 Ca2 I 105 137.540 23.840 37.340 1.00 0.00 SEGI C +ATOM 2133 Ca2 Ca2 I 106 141.720 30.830 70.520 1.00 0.00 SEGI C +ATOM 2134 Ca2 Ca2 I 107 137.000 44.570 23.520 1.00 0.00 SEGI C +ATOM 2135 Ca2 Ca2 I 108 132.980 68.070 3.480 1.00 0.00 SEGI C +ATOM 2136 Ca2 Ca2 I 109 140.710 60.420 67.790 1.00 0.00 SEGI C +ATOM 2137 Ca2 Ca2 I 110 142.950 66.060 71.640 1.00 0.00 SEGI C +ATOM 2138 Ca2 Ca2 I 111 139.680 72.210 73.370 1.00 0.00 SEGI C +ATOM 2139 Ca2 Ca2 I 112 137.000 60.150 92.160 1.00 0.00 SEGI C +ATOM 2140 Ca2 Ca2 I 113 140.220 108.470 51.090 1.00 0.00 SEGI C +ATOM 2141 Ca2 Ca2 I 114 15.760 121.010 10.130 1.00 0.00 SEGI C +ATOM 2142 Ca2 Ca2 I 115 8.380 125.610 32.110 1.00 0.00 SEGI C +ATOM 2143 Ca2 Ca2 I 116 16.070 117.460 28.910 1.00 0.00 SEGI C +ATOM 2144 Ca2 Ca2 I 117 2.630 117.020 55.340 1.00 0.00 SEGI C +ATOM 2145 Ca2 Ca2 I 118 6.340 127.420 58.800 1.00 0.00 SEGI C +ATOM 2146 Ca2 Ca2 I 119 4.190 127.100 80.360 1.00 0.00 SEGI C +ATOM 2147 Ca2 Ca2 I 120 6.180 111.500 88.130 1.00 0.00 SEGI C +ATOM 2148 Ca2 Ca2 I 121 74.980 55.640 0.300 1.00 0.00 SEGI C +ATOM 2149 Ca2 Ca2 I 122 1.710 133.440 34.520 1.00 0.00 SEGI C +ATOM 2150 Ca2 Ca2 I 123 16.640 137.640 46.910 1.00 0.00 SEGI C +ATOM 2151 Ca2 Ca2 I 124 4.250 135.830 74.030 1.00 0.00 SEGI C +ATOM 2152 Ca2 Ca2 I 125 79.910 76.820 102.590 1.00 0.00 SEGI C +ATOM 2153 Ca2 Ca2 I 126 14.800 11.860 40.600 1.00 0.00 SEGI C +ATOM 2154 Ca2 Ca2 I 127 13.150 35.740 26.810 1.00 0.00 SEGI C +ATOM 2155 Ca2 Ca2 I 128 13.630 24.900 26.890 1.00 0.00 SEGI C +ATOM 2156 Ca2 Ca2 I 129 4.440 22.440 63.880 1.00 0.00 SEGI C +ATOM 2157 Ca2 Ca2 I 130 11.930 33.850 70.760 1.00 0.00 SEGI C +ATOM 2158 Ca2 Ca2 I 131 2.400 30.160 95.310 1.00 0.00 SEGI C +ATOM 2159 Ca2 Ca2 I 132 13.720 46.240 27.120 1.00 0.00 SEGI C +ATOM 2160 Ca2 Ca2 I 133 18.730 72.580 15.580 1.00 0.00 SEGI C +ATOM 2161 Ca2 Ca2 I 134 9.730 63.520 23.220 1.00 0.00 SEGI C +ATOM 2162 Ca2 Ca2 I 135 20.010 60.370 51.270 1.00 0.00 SEGI C +ATOM 2163 Ca2 Ca2 I 136 9.840 66.710 47.200 1.00 0.00 SEGI C +ATOM 2164 Ca2 Ca2 I 137 1.970 66.010 102.990 1.00 0.00 SEGI C +ATOM 2165 Ca2 Ca2 I 138 18.200 83.430 61.570 1.00 0.00 SEGI C +ATOM 2166 Ca2 Ca2 I 139 11.750 84.890 75.420 1.00 0.00 SEGI C +ATOM 2167 Ca2 Ca2 I 140 0.810 104.730 6.700 1.00 0.00 SEGI C +ATOM 2168 Ca2 Ca2 I 141 18.780 97.580 50.600 1.00 0.00 SEGI C +ATOM 2169 Ca2 Ca2 I 142 10.590 101.750 58.200 1.00 0.00 SEGI C +ATOM 2170 Ca2 Ca2 I 143 4.680 100.510 77.900 1.00 0.00 SEGI C +ATOM 2171 Ca2 Ca2 I 144 33.390 126.150 8.190 1.00 0.00 SEGI C +ATOM 2172 Ca2 Ca2 I 145 38.430 115.610 33.750 1.00 0.00 SEGI C +ATOM 2173 Ca2 Ca2 I 146 33.100 117.230 53.260 1.00 0.00 SEGI C +ATOM 2174 Ca2 Ca2 I 147 20.480 138.450 3.130 1.00 0.00 SEGI C +ATOM 2175 Ca2 Ca2 I 148 29.830 141.910 77.200 1.00 0.00 SEGI C +ATOM 2176 Ca2 Ca2 I 149 27.960 135.190 97.890 1.00 0.00 SEGI C +ATOM 2177 Ca2 Ca2 I 150 26.670 2.700 0.180 1.00 0.00 SEGI C +ATOM 2178 Ca2 Ca2 I 151 33.870 10.550 18.230 1.00 0.00 SEGI C +ATOM 2179 Ca2 Ca2 I 152 30.400 17.780 77.580 1.00 0.00 SEGI C +ATOM 2180 Ca2 Ca2 I 153 25.050 26.920 21.700 1.00 0.00 SEGI C +ATOM 2181 Ca2 Ca2 I 154 25.870 41.820 59.620 1.00 0.00 SEGI C +ATOM 2182 Ca2 Ca2 I 155 39.240 48.290 79.450 1.00 0.00 SEGI C +ATOM 2183 Ca2 Ca2 I 156 34.840 49.900 91.070 1.00 0.00 SEGI C +ATOM 2184 Ca2 Ca2 I 157 30.290 74.800 14.690 1.00 0.00 SEGI C +ATOM 2185 Ca2 Ca2 I 158 24.500 72.420 0.370 1.00 0.00 SEGI C +ATOM 2186 Ca2 Ca2 I 159 33.760 64.240 95.310 1.00 0.00 SEGI C +ATOM 2187 Ca2 Ca2 I 160 34.520 82.490 43.940 1.00 0.00 SEGI C +ATOM 2188 Ca2 Ca2 I 161 22.920 80.230 70.980 1.00 0.00 SEGI C +ATOM 2189 Ca2 Ca2 I 162 38.110 88.790 63.190 1.00 0.00 SEGI C +ATOM 2190 Ca2 Ca2 I 163 33.480 83.440 103.000 1.00 0.00 SEGI C +ATOM 2191 Ca2 Ca2 I 164 93.940 4.520 3.940 1.00 0.00 SEGI C +ATOM 2192 Ca2 Ca2 I 165 26.400 97.330 78.940 1.00 0.00 SEGI C +ATOM 2193 Ca2 Ca2 I 166 36.670 95.530 84.770 1.00 0.00 SEGI C +ATOM 2194 Ca2 Ca2 I 167 45.010 123.810 35.640 1.00 0.00 SEGI C +ATOM 2195 Ca2 Ca2 I 168 39.230 111.630 54.650 1.00 0.00 SEGI C +ATOM 2196 Ca2 Ca2 I 169 43.350 116.600 46.330 1.00 0.00 SEGI C +ATOM 2197 Ca2 Ca2 I 170 51.650 123.680 99.450 1.00 0.00 SEGI C +ATOM 2198 Ca2 Ca2 I 171 37.830 125.820 97.300 1.00 0.00 SEGI C +ATOM 2199 Ca2 Ca2 I 172 55.110 128.720 7.770 1.00 0.00 SEGI C +ATOM 2200 Ca2 Ca2 I 173 57.290 142.900 33.530 1.00 0.00 SEGI C +ATOM 2201 Ca2 Ca2 I 174 39.300 142.570 48.170 1.00 0.00 SEGI C +ATOM 2202 Ca2 Ca2 I 175 44.220 139.660 78.980 1.00 0.00 SEGI C +ATOM 2203 Ca2 Ca2 I 176 43.720 18.830 21.630 1.00 0.00 SEGI C +ATOM 2204 Ca2 Ca2 I 177 51.450 11.580 48.250 1.00 0.00 SEGI C +ATOM 2205 Ca2 Ca2 I 178 53.950 18.950 78.850 1.00 0.00 SEGI C +ATOM 2206 Ca2 Ca2 I 179 54.020 12.710 83.060 1.00 0.00 SEGI C +ATOM 2207 Ca2 Ca2 I 180 49.190 36.220 6.290 1.00 0.00 SEGI C +ATOM 2208 Ca2 Ca2 I 181 40.220 32.290 75.010 1.00 0.00 SEGI C +ATOM 2209 Ca2 Ca2 I 182 48.760 44.910 23.080 1.00 0.00 SEGI C +ATOM 2210 Ca2 Ca2 I 183 42.870 45.400 34.670 1.00 0.00 SEGI C +ATOM 2211 Ca2 Ca2 I 184 41.490 46.720 48.160 1.00 0.00 SEGI C +ATOM 2212 Ca2 Ca2 I 185 51.450 52.330 99.520 1.00 0.00 SEGI C +ATOM 2213 Ca2 Ca2 I 186 49.490 58.680 15.080 1.00 0.00 SEGI C +ATOM 2214 Ca2 Ca2 I 187 54.390 63.240 43.490 1.00 0.00 SEGI C +ATOM 2215 Ca2 Ca2 I 188 54.820 90.860 24.690 1.00 0.00 SEGI C +ATOM 2216 Ca2 Ca2 I 189 47.450 105.420 12.920 1.00 0.00 SEGI C +ATOM 2217 Ca2 Ca2 I 190 40.210 109.180 91.790 1.00 0.00 SEGI C +ATOM 2218 Ca2 Ca2 I 191 112.450 35.590 2.070 1.00 0.00 SEGI C +ATOM 2219 Ca2 Ca2 I 192 71.740 121.110 10.200 1.00 0.00 SEGI C +ATOM 2220 Ca2 Ca2 I 193 63.830 124.620 6.070 1.00 0.00 SEGI C +ATOM 2221 Ca2 Ca2 I 194 71.630 127.250 63.800 1.00 0.00 SEGI C +ATOM 2222 Ca2 Ca2 I 195 57.670 141.030 8.690 1.00 0.00 SEGI C +ATOM 2223 Ca2 Ca2 I 196 60.190 144.010 89.230 1.00 0.00 SEGI C +ATOM 2224 Ca2 Ca2 I 197 65.780 4.070 50.990 1.00 0.00 SEGI C +ATOM 2225 Ca2 Ca2 I 198 72.150 13.300 46.820 1.00 0.00 SEGI C +ATOM 2226 Ca2 Ca2 I 199 65.290 18.610 68.030 1.00 0.00 SEGI C +ATOM 2227 Ca2 Ca2 I 200 69.720 8.890 82.800 1.00 0.00 SEGI C +ATOM 2228 Ca2 Ca2 I 201 68.590 5.370 102.950 1.00 0.00 SEGI C +ATOM 2229 Ca2 Ca2 I 202 62.460 22.340 88.020 1.00 0.00 SEGI C +ATOM 2230 Ca2 Ca2 I 203 58.560 41.770 48.370 1.00 0.00 SEGI C +ATOM 2231 Ca2 Ca2 I 204 69.100 42.120 47.090 1.00 0.00 SEGI C +ATOM 2232 Ca2 Ca2 I 205 68.100 51.330 93.800 1.00 0.00 SEGI C +ATOM 2233 Ca2 Ca2 I 206 61.470 70.920 11.450 1.00 0.00 SEGI C +ATOM 2234 Ca2 Ca2 I 207 58.600 66.040 20.260 1.00 0.00 SEGI C +ATOM 2235 Ca2 Ca2 I 208 61.160 61.480 47.130 1.00 0.00 SEGI C +ATOM 2236 Ca2 Ca2 I 209 72.860 67.460 69.220 1.00 0.00 SEGI C +ATOM 2237 Ca2 Ca2 I 210 57.680 62.920 73.950 1.00 0.00 SEGI C +ATOM 2238 Ca2 Ca2 I 211 67.380 81.550 20.690 1.00 0.00 SEGI C +ATOM 2239 Ca2 Ca2 I 212 69.190 80.970 64.390 1.00 0.00 SEGI C +ATOM 2240 Ca2 Ca2 I 213 72.320 104.920 16.850 1.00 0.00 SEGI C +ATOM 2241 Ca2 Ca2 I 214 76.480 125.660 30.290 1.00 0.00 SEGI C +ATOM 2242 Ca2 Ca2 I 215 88.670 110.600 32.380 1.00 0.00 SEGI C +ATOM 2243 Ca2 Ca2 I 216 78.040 140.190 49.580 1.00 0.00 SEGI C +ATOM 2244 Ca2 Ca2 I 217 82.600 142.060 39.850 1.00 0.00 SEGI C +ATOM 2245 Ca2 Ca2 I 218 83.220 7.850 26.970 1.00 0.00 SEGI C +ATOM 2246 Ca2 Ca2 I 219 93.990 2.860 44.740 1.00 0.00 SEGI C +ATOM 2247 Ca2 Ca2 I 220 91.650 1.890 59.190 1.00 0.00 SEGI C +ATOM 2248 Ca2 Ca2 I 221 78.450 31.610 6.880 1.00 0.00 SEGI C +ATOM 2249 Ca2 Ca2 I 222 85.070 34.820 81.470 1.00 0.00 SEGI C +ATOM 2250 Ca2 Ca2 I 223 76.260 32.160 102.300 1.00 0.00 SEGI C +ATOM 2251 Ca2 Ca2 I 224 82.450 52.570 39.880 1.00 0.00 SEGI C +ATOM 2252 Ca2 Ca2 I 225 83.300 55.960 86.300 1.00 0.00 SEGI C +ATOM 2253 Ca2 Ca2 I 226 76.950 66.130 25.990 1.00 0.00 SEGI C +ATOM 2254 Ca2 Ca2 I 227 78.040 66.310 38.990 1.00 0.00 SEGI C +ATOM 2255 Ca2 Ca2 I 228 89.740 64.440 57.370 1.00 0.00 SEGI C +ATOM 2256 Ca2 Ca2 I 229 81.280 67.920 72.630 1.00 0.00 SEGI C +ATOM 2257 Ca2 Ca2 I 230 83.670 75.630 67.730 1.00 0.00 SEGI C +ATOM 2258 Ca2 Ca2 I 231 84.190 74.470 15.830 1.00 0.00 SEGI C +ATOM 2259 Ca2 Ca2 I 232 76.510 89.630 29.960 1.00 0.00 SEGI C +ATOM 2260 Ca2 Ca2 I 233 89.440 98.370 45.110 1.00 0.00 SEGI C +ATOM 2261 Ca2 Ca2 I 234 88.470 105.960 85.600 1.00 0.00 SEGI C +ATOM 2262 Ca2 Ca2 I 235 85.200 95.030 97.490 1.00 0.00 SEGI C +ATOM 2263 Ca2 Ca2 I 236 108.470 124.430 47.020 1.00 0.00 SEGI C +ATOM 2264 Ca2 Ca2 I 237 93.330 121.740 42.310 1.00 0.00 SEGI C +ATOM 2265 Ca2 Ca2 I 238 102.970 123.900 36.470 1.00 0.00 SEGI C +ATOM 2266 Ca2 Ca2 I 239 96.000 112.830 85.140 1.00 0.00 SEGI C +ATOM 2267 Ca2 Ca2 I 240 105.590 129.490 78.300 1.00 0.00 SEGI C +ATOM 2268 Ca2 Ca2 I 241 97.180 126.980 1.000 1.00 0.00 SEGI C +ATOM 2269 Ca2 Ca2 I 242 96.330 140.570 49.290 1.00 0.00 SEGI C +ATOM 2270 Ca2 Ca2 I 243 109.020 17.370 27.850 1.00 0.00 SEGI C +ATOM 2271 Ca2 Ca2 I 244 94.570 5.630 27.000 1.00 0.00 SEGI C +ATOM 2272 Ca2 Ca2 I 245 94.750 15.680 61.860 1.00 0.00 SEGI C +ATOM 2273 Ca2 Ca2 I 246 103.570 5.440 68.830 1.00 0.00 SEGI C +ATOM 2274 Ca2 Ca2 I 247 101.750 8.400 77.980 1.00 0.00 SEGI C +ATOM 2275 Ca2 Ca2 I 248 97.930 23.700 27.240 1.00 0.00 SEGI C +ATOM 2276 Ca2 Ca2 I 249 95.440 29.570 45.960 1.00 0.00 SEGI C +ATOM 2277 Ca2 Ca2 I 250 96.200 45.290 17.570 1.00 0.00 SEGI C +ATOM 2278 Ca2 Ca2 I 251 108.960 52.070 27.360 1.00 0.00 SEGI C +ATOM 2279 Ca2 Ca2 I 252 100.920 51.910 58.320 1.00 0.00 SEGI C +ATOM 2280 Ca2 Ca2 I 253 95.760 51.710 82.220 1.00 0.00 SEGI C +ATOM 2281 Ca2 Ca2 I 254 103.130 46.000 89.530 1.00 0.00 SEGI C +ATOM 2282 Ca2 Ca2 I 255 104.790 71.650 91.780 1.00 0.00 SEGI C +ATOM 2283 Ca2 Ca2 I 256 100.460 90.540 95.310 1.00 0.00 SEGI C +ATOM 2284 Ca2 Ca2 I 257 101.400 95.500 17.530 1.00 0.00 SEGI C +ATOM 2285 Ca2 Ca2 I 258 102.760 100.650 78.630 1.00 0.00 SEGI C +ATOM 2286 CXY CXY I 259 123.410 125.950 7.810 1.00 0.00 SEGI C +ATOM 2287 CXY CXY I 260 120.040 144.650 7.140 1.00 0.00 SEGI C +ATOM 2288 CXY CXY I 261 113.790 142.790 1.040 1.00 0.00 SEGI C +ATOM 2289 CXY CXY I 262 124.280 143.370 32.740 1.00 0.00 SEGI C +ATOM 2290 CXY CXY I 263 115.070 138.250 43.860 1.00 0.00 SEGI C +ATOM 2291 CXY CXY I 264 126.460 129.320 42.680 1.00 0.00 SEGI C +ATOM 2292 CXY CXY I 265 120.550 144.500 68.670 1.00 0.00 SEGI C +ATOM 2293 CXY CXY I 266 121.410 143.340 83.860 1.00 0.00 SEGI C +ATOM 2294 CXY CXY I 267 47.210 72.020 1.820 1.00 0.00 SEGI C +ATOM 2295 CXY CXY I 268 121.760 13.440 12.990 1.00 0.00 SEGI C +ATOM 2296 CXY CXY I 269 118.630 18.010 37.800 1.00 0.00 SEGI C +ATOM 2297 CXY CXY I 270 110.890 10.160 67.350 1.00 0.00 SEGI C +ATOM 2298 CXY CXY I 271 127.850 8.820 72.520 1.00 0.00 SEGI C +ATOM 2299 CXY CXY I 272 111.180 4.990 91.300 1.00 0.00 SEGI C +ATOM 2300 CXY CXY I 273 118.200 8.560 95.340 1.00 0.00 SEGI C +ATOM 2301 CXY CXY I 274 115.200 26.800 1.560 1.00 0.00 SEGI C +ATOM 2302 CXY CXY I 275 122.250 28.080 34.160 1.00 0.00 SEGI C +ATOM 2303 CXY CXY I 276 110.360 29.710 35.250 1.00 0.00 SEGI C +ATOM 2304 CXY CXY I 277 114.120 31.890 55.130 1.00 0.00 SEGI C +ATOM 2305 CXY CXY I 278 112.500 22.120 72.870 1.00 0.00 SEGI C +ATOM 2306 CXY CXY I 279 48.690 107.260 1.540 1.00 0.00 SEGI C +ATOM 2307 CXY CXY I 280 122.540 51.160 13.560 1.00 0.00 SEGI C +ATOM 2308 CXY CXY I 281 113.370 52.720 16.990 1.00 0.00 SEGI C +ATOM 2309 CXY CXY I 282 124.670 53.530 32.320 1.00 0.00 SEGI C +ATOM 2310 CXY CXY I 283 116.480 56.210 28.730 1.00 0.00 SEGI C +ATOM 2311 CXY CXY I 284 117.880 43.230 40.750 1.00 0.00 SEGI C +ATOM 2312 CXY CXY I 285 118.110 48.850 68.880 1.00 0.00 SEGI C +ATOM 2313 CXY CXY I 286 118.260 51.180 56.200 1.00 0.00 SEGI C +ATOM 2314 CXY CXY I 287 125.980 39.660 88.340 1.00 0.00 SEGI C +ATOM 2315 CXY CXY I 288 119.450 39.020 81.570 1.00 0.00 SEGI C +ATOM 2316 CXY CXY I 289 118.720 73.870 33.550 1.00 0.00 SEGI C +ATOM 2317 CXY CXY I 290 123.610 68.810 34.890 1.00 0.00 SEGI C +ATOM 2318 CXY CXY I 291 115.500 58.710 56.600 1.00 0.00 SEGI C +ATOM 2319 CXY CXY I 292 122.970 66.740 71.720 1.00 0.00 SEGI C +ATOM 2320 CXY CXY I 293 117.610 57.950 88.120 1.00 0.00 SEGI C +ATOM 2321 CXY CXY I 294 125.620 66.880 97.540 1.00 0.00 SEGI C +ATOM 2322 CXY CXY I 295 127.960 79.550 15.540 1.00 0.00 SEGI C +ATOM 2323 CXY CXY I 296 114.130 82.070 73.100 1.00 0.00 SEGI C +ATOM 2324 CXY CXY I 297 116.350 85.010 66.070 1.00 0.00 SEGI C +ATOM 2325 CXY CXY I 298 121.340 87.120 99.710 1.00 0.00 SEGI C +ATOM 2326 CXY CXY I 299 115.060 91.320 98.780 1.00 0.00 SEGI C +ATOM 2327 CXY CXY I 300 112.900 108.830 12.480 1.00 0.00 SEGI C +ATOM 2328 CXY CXY I 301 119.400 101.260 28.250 1.00 0.00 SEGI C +ATOM 2329 CXY CXY I 302 111.550 107.350 55.700 1.00 0.00 SEGI C +ATOM 2330 CXY CXY I 303 121.670 102.110 60.380 1.00 0.00 SEGI C +ATOM 2331 CXY CXY I 304 134.160 121.370 4.620 1.00 0.00 SEGI C +ATOM 2332 CXY CXY I 305 140.590 119.590 57.110 1.00 0.00 SEGI C +ATOM 2333 CXY CXY I 306 127.520 126.110 86.930 1.00 0.00 SEGI C +ATOM 2334 CXY CXY I 307 127.960 126.530 102.010 1.00 0.00 SEGI C +ATOM 2335 CXY CXY I 308 129.130 140.570 6.540 1.00 0.00 SEGI C +ATOM 2336 CXY CXY I 309 136.700 142.000 29.640 1.00 0.00 SEGI C +ATOM 2337 CXY CXY I 310 139.850 141.000 19.680 1.00 0.00 SEGI C +ATOM 2338 CXY CXY I 311 130.990 138.760 46.620 1.00 0.00 SEGI C +ATOM 2339 CXY CXY I 312 1.300 142.370 53.640 1.00 0.00 SEGI C +ATOM 2340 CXY CXY I 313 137.320 143.120 88.710 1.00 0.00 SEGI C +ATOM 2341 CXY CXY I 314 127.740 8.720 7.950 1.00 0.00 SEGI C +ATOM 2342 CXY CXY I 315 142.540 16.720 24.120 1.00 0.00 SEGI C +ATOM 2343 CXY CXY I 316 142.170 13.380 34.750 1.00 0.00 SEGI C +ATOM 2344 CXY CXY I 317 145.400 6.460 57.820 1.00 0.00 SEGI C +ATOM 2345 CXY CXY I 318 130.360 3.370 63.290 1.00 0.00 SEGI C +ATOM 2346 CXY CXY I 319 141.670 2.000 84.900 1.00 0.00 SEGI C +ATOM 2347 CXY CXY I 320 143.320 10.900 93.010 1.00 0.00 SEGI C +ATOM 2348 CXY CXY I 321 135.260 18.880 102.830 1.00 0.00 SEGI C +ATOM 2349 CXY CXY I 322 141.280 32.620 31.960 1.00 0.00 SEGI C +ATOM 2350 CXY CXY I 323 128.020 36.050 36.720 1.00 0.00 SEGI C +ATOM 2351 CXY CXY I 324 129.090 32.600 64.960 1.00 0.00 SEGI C +ATOM 2352 CXY CXY I 325 137.940 19.320 78.520 1.00 0.00 SEGI C +ATOM 2353 CXY CXY I 326 144.900 24.290 95.240 1.00 0.00 SEGI C +ATOM 2354 CXY CXY I 327 136.860 52.200 10.240 1.00 0.00 SEGI C +ATOM 2355 CXY CXY I 328 134.510 42.840 26.710 1.00 0.00 SEGI C +ATOM 2356 CXY CXY I 329 143.470 47.920 28.010 1.00 0.00 SEGI C +ATOM 2357 CXY CXY I 330 138.480 40.990 46.470 1.00 0.00 SEGI C +ATOM 2358 CXY CXY I 331 145.690 55.690 67.420 1.00 0.00 SEGI C +ATOM 2359 CXY CXY I 332 128.540 51.290 95.310 1.00 0.00 SEGI C +ATOM 2360 CXY CXY I 333 130.710 71.850 17.480 1.00 0.00 SEGI C +ATOM 2361 CXY CXY I 334 131.680 59.030 25.150 1.00 0.00 SEGI C +ATOM 2362 CXY CXY I 335 132.820 64.810 87.760 1.00 0.00 SEGI C +ATOM 2363 CXY CXY I 336 55.870 3.280 3.290 1.00 0.00 SEGI C +ATOM 2364 CXY CXY I 337 140.870 88.860 51.620 1.00 0.00 SEGI C +ATOM 2365 CXY CXY I 338 143.590 93.250 77.250 1.00 0.00 SEGI C +ATOM 2366 CXY CXY I 339 142.060 108.210 3.530 1.00 0.00 SEGI C +ATOM 2367 CXY CXY I 340 136.610 104.720 50.600 1.00 0.00 SEGI C +ATOM 2368 CXY CXY I 341 136.200 102.970 101.500 1.00 0.00 SEGI C +ATOM 2369 CXY CXY I 342 8.430 112.130 17.830 1.00 0.00 SEGI C +ATOM 2370 CXY CXY I 343 12.720 126.780 24.990 1.00 0.00 SEGI C +ATOM 2371 CXY CXY I 344 0.700 116.000 43.950 1.00 0.00 SEGI C +ATOM 2372 CXY CXY I 345 14.180 112.060 56.170 1.00 0.00 SEGI C +ATOM 2373 CXY CXY I 346 7.920 111.720 92.160 1.00 0.00 SEGI C +ATOM 2374 CXY CXY I 347 14.650 115.650 87.670 1.00 0.00 SEGI C +ATOM 2375 CXY CXY I 348 10.020 120.130 90.550 1.00 0.00 SEGI C +ATOM 2376 CXY CXY I 349 75.750 46.580 1.300 1.00 0.00 SEGI C +ATOM 2377 CXY CXY I 350 9.100 126.320 95.360 1.00 0.00 SEGI C +ATOM 2378 CXY CXY I 351 16.700 129.560 7.630 1.00 0.00 SEGI C +ATOM 2379 CXY CXY I 352 0.400 144.680 18.100 1.00 0.00 SEGI C +ATOM 2380 CXY CXY I 353 12.970 143.950 18.500 1.00 0.00 SEGI C +ATOM 2381 CXY CXY I 354 5.860 7.520 34.980 1.00 0.00 SEGI C +ATOM 2382 CXY CXY I 355 8.020 15.540 39.350 1.00 0.00 SEGI C +ATOM 2383 CXY CXY I 356 3.460 12.820 60.950 1.00 0.00 SEGI C +ATOM 2384 CXY CXY I 357 13.400 19.300 83.780 1.00 0.00 SEGI C +ATOM 2385 CXY CXY I 358 5.980 4.300 79.750 1.00 0.00 SEGI C +ATOM 2386 CXY CXY I 359 10.460 30.910 18.200 1.00 0.00 SEGI C +ATOM 2387 CXY CXY I 360 13.390 37.420 42.360 1.00 0.00 SEGI C +ATOM 2388 CXY CXY I 361 4.080 32.290 66.550 1.00 0.00 SEGI C +ATOM 2389 CXY CXY I 362 15.980 21.210 98.120 1.00 0.00 SEGI C +ATOM 2390 CXY CXY I 363 12.770 53.860 36.800 1.00 0.00 SEGI C +ATOM 2391 CXY CXY I 364 13.110 56.160 80.140 1.00 0.00 SEGI C +ATOM 2392 CXY CXY I 365 18.880 50.510 81.990 1.00 0.00 SEGI C +ATOM 2393 CXY CXY I 366 13.740 46.020 73.820 1.00 0.00 SEGI C +ATOM 2394 CXY CXY I 367 9.470 65.390 8.550 1.00 0.00 SEGI C +ATOM 2395 CXY CXY I 368 13.560 72.050 17.360 1.00 0.00 SEGI C +ATOM 2396 CXY CXY I 369 19.840 64.090 57.020 1.00 0.00 SEGI C +ATOM 2397 CXY CXY I 370 9.620 72.020 53.770 1.00 0.00 SEGI C +ATOM 2398 CXY CXY I 371 13.060 70.370 59.790 1.00 0.00 SEGI C +ATOM 2399 CXY CXY I 372 8.210 61.960 77.920 1.00 0.00 SEGI C +ATOM 2400 CXY CXY I 373 17.090 80.240 7.810 1.00 0.00 SEGI C +ATOM 2401 CXY CXY I 374 5.840 77.840 1.990 1.00 0.00 SEGI C +ATOM 2402 CXY CXY I 375 6.370 85.760 2.690 1.00 0.00 SEGI C +ATOM 2403 CXY CXY I 376 3.690 80.320 16.790 1.00 0.00 SEGI C +ATOM 2404 CXY CXY I 377 18.050 93.130 14.000 1.00 0.00 SEGI C +ATOM 2405 CXY CXY I 378 6.250 76.330 36.120 1.00 0.00 SEGI C +ATOM 2406 CXY CXY I 379 3.270 90.750 36.130 1.00 0.00 SEGI C +ATOM 2407 CXY CXY I 380 9.660 83.160 21.050 1.00 0.00 SEGI C +ATOM 2408 CXY CXY I 381 12.590 87.530 67.530 1.00 0.00 SEGI C +ATOM 2409 CXY CXY I 382 3.960 80.660 65.550 1.00 0.00 SEGI C +ATOM 2410 CXY CXY I 383 4.230 87.200 74.190 1.00 0.00 SEGI C +ATOM 2411 CXY CXY I 384 13.600 88.900 96.460 1.00 0.00 SEGI C +ATOM 2412 CXY CXY I 385 17.880 95.360 4.510 1.00 0.00 SEGI C +ATOM 2413 CXY CXY I 386 8.880 99.800 69.900 1.00 0.00 SEGI C +ATOM 2414 CXY CXY I 387 18.760 109.060 70.030 1.00 0.00 SEGI C +ATOM 2415 CXY CXY I 388 8.190 107.380 70.260 1.00 0.00 SEGI C +ATOM 2416 CXY CXY I 389 35.540 124.380 35.110 1.00 0.00 SEGI C +ATOM 2417 CXY CXY I 390 21.730 112.090 31.630 1.00 0.00 SEGI C +ATOM 2418 CXY CXY I 391 27.920 114.400 60.850 1.00 0.00 SEGI C +ATOM 2419 CXY CXY I 392 27.630 123.840 84.580 1.00 0.00 SEGI C +ATOM 2420 CXY CXY I 393 31.280 122.680 75.300 1.00 0.00 SEGI C +ATOM 2421 CXY CXY I 394 33.660 111.980 81.000 1.00 0.00 SEGI C +ATOM 2422 CXY CXY I 395 103.680 53.370 0.220 1.00 0.00 SEGI C +ATOM 2423 CXY CXY I 396 23.630 136.010 15.580 1.00 0.00 SEGI C +ATOM 2424 CXY CXY I 397 33.770 144.040 42.890 1.00 0.00 SEGI C +ATOM 2425 CXY CXY I 398 25.040 143.070 42.280 1.00 0.00 SEGI C +ATOM 2426 CXY CXY I 399 25.480 134.660 55.890 1.00 0.00 SEGI C +ATOM 2427 CXY CXY I 400 19.410 144.520 92.010 1.00 0.00 SEGI C +ATOM 2428 CXY CXY I 401 30.010 12.030 17.370 1.00 0.00 SEGI C +ATOM 2429 CXY CXY I 402 30.460 16.710 44.090 1.00 0.00 SEGI C +ATOM 2430 CXY CXY I 403 33.800 4.210 49.250 1.00 0.00 SEGI C +ATOM 2431 CXY CXY I 404 35.880 7.290 79.240 1.00 0.00 SEGI C +ATOM 2432 CXY CXY I 405 26.620 15.100 93.820 1.00 0.00 SEGI C +ATOM 2433 CXY CXY I 406 30.710 25.870 20.970 1.00 0.00 SEGI C +ATOM 2434 CXY CXY I 407 31.830 21.810 73.770 1.00 0.00 SEGI C +ATOM 2435 CXY CXY I 408 20.240 26.450 79.790 1.00 0.00 SEGI C +ATOM 2436 CXY CXY I 409 38.640 52.860 34.470 1.00 0.00 SEGI C +ATOM 2437 CXY CXY I 410 29.260 46.760 52.230 1.00 0.00 SEGI C +ATOM 2438 CXY CXY I 411 28.350 41.120 97.450 1.00 0.00 SEGI C +ATOM 2439 CXY CXY I 412 31.660 68.710 6.430 1.00 0.00 SEGI C +ATOM 2440 CXY CXY I 413 31.850 67.920 24.080 1.00 0.00 SEGI C +ATOM 2441 CXY CXY I 414 23.370 74.420 53.040 1.00 0.00 SEGI C +ATOM 2442 CXY CXY I 415 23.100 89.840 23.850 1.00 0.00 SEGI C +ATOM 2443 CXY CXY I 416 25.930 104.460 24.630 1.00 0.00 SEGI C +ATOM 2444 CXY CXY I 417 28.070 98.820 37.300 1.00 0.00 SEGI C +ATOM 2445 CXY CXY I 418 33.000 107.180 62.080 1.00 0.00 SEGI C +ATOM 2446 CXY CXY I 419 23.230 94.700 93.950 1.00 0.00 SEGI C +ATOM 2447 CXY CXY I 420 44.960 118.650 10.390 1.00 0.00 SEGI C +ATOM 2448 CXY CXY I 421 37.450 116.240 31.360 1.00 0.00 SEGI C +ATOM 2449 CXY CXY I 422 43.430 123.060 54.190 1.00 0.00 SEGI C +ATOM 2450 CXY CXY I 423 56.050 124.960 72.280 1.00 0.00 SEGI C +ATOM 2451 CXY CXY I 424 54.080 129.320 15.440 1.00 0.00 SEGI C +ATOM 2452 CXY CXY I 425 37.840 134.820 43.610 1.00 0.00 SEGI C +ATOM 2453 CXY CXY I 426 53.570 130.780 38.600 1.00 0.00 SEGI C +ATOM 2454 CXY CXY I 427 48.210 127.130 97.720 1.00 0.00 SEGI C +ATOM 2455 CXY CXY I 428 53.350 2.760 8.360 1.00 0.00 SEGI C +ATOM 2456 CXY CXY I 429 39.530 4.050 65.970 1.00 0.00 SEGI C +ATOM 2457 CXY CXY I 430 52.350 13.570 61.680 1.00 0.00 SEGI C +ATOM 2458 CXY CXY I 431 41.750 1.510 56.720 1.00 0.00 SEGI C +ATOM 2459 CXY CXY I 432 47.250 17.150 85.380 1.00 0.00 SEGI C +ATOM 2460 CXY CXY I 433 42.350 27.870 11.790 1.00 0.00 SEGI C +ATOM 2461 CXY CXY I 434 53.620 35.120 25.580 1.00 0.00 SEGI C +ATOM 2462 CXY CXY I 435 40.840 39.970 35.870 1.00 0.00 SEGI C +ATOM 2463 CXY CXY I 436 48.150 45.170 9.690 1.00 0.00 SEGI C +ATOM 2464 CXY CXY I 437 44.400 47.200 54.690 1.00 0.00 SEGI C +ATOM 2465 CXY CXY I 438 38.230 50.260 49.300 1.00 0.00 SEGI C +ATOM 2466 CXY CXY I 439 48.640 52.000 73.370 1.00 0.00 SEGI C +ATOM 2467 CXY CXY I 440 38.590 54.070 84.510 1.00 0.00 SEGI C +ATOM 2468 CXY CXY I 441 46.430 43.200 99.770 1.00 0.00 SEGI C +ATOM 2469 CXY CXY I 442 48.250 57.430 7.020 1.00 0.00 SEGI C +ATOM 2470 CXY CXY I 443 47.000 60.310 32.130 1.00 0.00 SEGI C +ATOM 2471 CXY CXY I 444 47.560 71.270 21.690 1.00 0.00 SEGI C +ATOM 2472 CXY CXY I 445 53.720 67.640 52.040 1.00 0.00 SEGI C +ATOM 2473 CXY CXY I 446 45.910 73.560 58.320 1.00 0.00 SEGI C +ATOM 2474 CXY CXY I 447 44.340 68.540 93.030 1.00 0.00 SEGI C +ATOM 2475 CXY CXY I 448 39.030 75.930 89.430 1.00 0.00 SEGI C +ATOM 2476 CXY CXY I 449 41.020 61.200 75.050 1.00 0.00 SEGI C +ATOM 2477 CXY CXY I 450 51.110 66.120 81.520 1.00 0.00 SEGI C +ATOM 2478 CXY CXY I 451 49.710 92.510 31.900 1.00 0.00 SEGI C +ATOM 2479 CXY CXY I 452 43.660 76.910 37.490 1.00 0.00 SEGI C +ATOM 2480 CXY CXY I 453 48.270 79.910 76.800 1.00 0.00 SEGI C +ATOM 2481 CXY CXY I 454 45.210 92.690 89.370 1.00 0.00 SEGI C +ATOM 2482 CXY CXY I 455 39.670 108.720 8.170 1.00 0.00 SEGI C +ATOM 2483 CXY CXY I 456 46.070 102.050 37.170 1.00 0.00 SEGI C +ATOM 2484 CXY CXY I 457 46.690 102.640 20.440 1.00 0.00 SEGI C +ATOM 2485 CXY CXY I 458 39.350 97.030 65.800 1.00 0.00 SEGI C +ATOM 2486 CXY CXY I 459 52.110 104.150 65.010 1.00 0.00 SEGI C +ATOM 2487 CXY CXY I 460 39.950 97.120 82.490 1.00 0.00 SEGI C +ATOM 2488 CXY CXY I 461 70.040 110.570 3.550 1.00 0.00 SEGI C +ATOM 2489 CXY CXY I 462 75.400 120.430 26.470 1.00 0.00 SEGI C +ATOM 2490 CXY CXY I 463 74.140 118.430 60.100 1.00 0.00 SEGI C +ATOM 2491 CXY CXY I 464 60.120 145.190 14.900 1.00 0.00 SEGI C +ATOM 2492 CXY CXY I 465 73.780 129.400 31.890 1.00 0.00 SEGI C +ATOM 2493 CXY CXY I 466 65.130 131.560 24.900 1.00 0.00 SEGI C +ATOM 2494 CXY CXY I 467 62.040 139.980 21.650 1.00 0.00 SEGI C +ATOM 2495 CXY CXY I 468 69.410 142.210 51.850 1.00 0.00 SEGI C +ATOM 2496 CXY CXY I 469 65.870 133.240 61.600 1.00 0.00 SEGI C +ATOM 2497 CXY CXY I 470 69.870 128.300 68.230 1.00 0.00 SEGI C +ATOM 2498 CXY CXY I 471 57.620 139.610 69.720 1.00 0.00 SEGI C +ATOM 2499 CXY CXY I 472 69.730 10.770 6.420 1.00 0.00 SEGI C +ATOM 2500 CXY CXY I 473 56.770 5.730 29.310 1.00 0.00 SEGI C +ATOM 2501 CXY CXY I 474 59.120 16.070 36.280 1.00 0.00 SEGI C +ATOM 2502 CXY CXY I 475 62.080 9.490 56.070 1.00 0.00 SEGI C +ATOM 2503 CXY CXY I 476 67.630 16.900 81.560 1.00 0.00 SEGI C +ATOM 2504 CXY CXY I 477 66.520 0.240 97.610 1.00 0.00 SEGI C +ATOM 2505 CXY CXY I 478 56.020 34.110 3.770 1.00 0.00 SEGI C +ATOM 2506 CXY CXY I 479 61.880 37.190 12.130 1.00 0.00 SEGI C +ATOM 2507 CXY CXY I 480 61.870 19.920 4.690 1.00 0.00 SEGI C +ATOM 2508 CXY CXY I 481 74.720 36.710 11.330 1.00 0.00 SEGI C +ATOM 2509 CXY CXY I 482 73.970 25.060 20.750 1.00 0.00 SEGI C +ATOM 2510 CXY CXY I 483 67.430 28.470 48.690 1.00 0.00 SEGI C +ATOM 2511 CXY CXY I 484 63.040 27.500 73.610 1.00 0.00 SEGI C +ATOM 2512 CXY CXY I 485 60.130 24.940 82.060 1.00 0.00 SEGI C +ATOM 2513 CXY CXY I 486 64.580 34.180 81.440 1.00 0.00 SEGI C +ATOM 2514 CXY CXY I 487 74.610 36.710 99.940 1.00 0.00 SEGI C +ATOM 2515 CXY CXY I 488 65.690 54.510 27.470 1.00 0.00 SEGI C +ATOM 2516 CXY CXY I 489 59.970 51.030 40.610 1.00 0.00 SEGI C +ATOM 2517 CXY CXY I 490 70.210 38.690 68.700 1.00 0.00 SEGI C +ATOM 2518 CXY CXY I 491 72.870 42.280 88.290 1.00 0.00 SEGI C +ATOM 2519 CXY CXY I 492 71.700 58.090 23.220 1.00 0.00 SEGI C +ATOM 2520 CXY CXY I 493 62.030 70.360 35.160 1.00 0.00 SEGI C +ATOM 2521 CXY CXY I 494 67.610 60.930 39.600 1.00 0.00 SEGI C +ATOM 2522 CXY CXY I 495 59.050 71.860 68.510 1.00 0.00 SEGI C +ATOM 2523 CXY CXY I 496 56.870 74.160 85.240 1.00 0.00 SEGI C +ATOM 2524 CXY CXY I 497 73.220 94.780 25.540 1.00 0.00 SEGI C +ATOM 2525 CXY CXY I 498 61.830 80.280 50.620 1.00 0.00 SEGI C +ATOM 2526 CXY CXY I 499 70.530 92.090 42.720 1.00 0.00 SEGI C +ATOM 2527 CXY CXY I 500 57.320 79.650 37.800 1.00 0.00 SEGI C +ATOM 2528 CXY CXY I 501 67.920 101.010 5.970 1.00 0.00 SEGI C +ATOM 2529 CXY CXY I 502 71.140 100.880 51.270 1.00 0.00 SEGI C +ATOM 2530 CXY CXY I 503 59.790 102.880 85.050 1.00 0.00 SEGI C +ATOM 2531 CXY CXY I 504 71.050 101.190 95.040 1.00 0.00 SEGI C +ATOM 2532 CXY CXY I 505 78.310 121.120 49.490 1.00 0.00 SEGI C +ATOM 2533 CXY CXY I 506 85.090 112.480 38.090 1.00 0.00 SEGI C +ATOM 2534 CXY CXY I 507 86.440 124.770 47.070 1.00 0.00 SEGI C +ATOM 2535 CXY CXY I 508 75.880 116.610 66.970 1.00 0.00 SEGI C +ATOM 2536 CXY CXY I 509 82.690 118.320 70.030 1.00 0.00 SEGI C +ATOM 2537 CXY CXY I 510 92.700 125.480 67.400 1.00 0.00 SEGI C +ATOM 2538 CXY CXY I 511 76.650 137.180 12.310 1.00 0.00 SEGI C +ATOM 2539 CXY CXY I 512 91.950 136.180 15.920 1.00 0.00 SEGI C +ATOM 2540 CXY CXY I 513 81.830 132.310 31.930 1.00 0.00 SEGI C +ATOM 2541 CXY CXY I 514 76.280 141.100 28.090 1.00 0.00 SEGI C +ATOM 2542 CXY CXY I 515 85.190 134.040 46.620 1.00 0.00 SEGI C +ATOM 2543 CXY CXY I 516 85.580 131.500 54.400 1.00 0.00 SEGI C +ATOM 2544 CXY CXY I 517 86.790 142.970 46.020 1.00 0.00 SEGI C +ATOM 2545 CXY CXY I 518 81.360 128.100 80.490 1.00 0.00 SEGI C +ATOM 2546 CXY CXY I 519 91.440 134.710 86.660 1.00 0.00 SEGI C +ATOM 2547 CXY CXY I 520 78.170 3.160 12.280 1.00 0.00 SEGI C +ATOM 2548 CXY CXY I 521 78.270 3.160 30.970 1.00 0.00 SEGI C +ATOM 2549 CXY CXY I 522 90.160 5.430 25.300 1.00 0.00 SEGI C +ATOM 2550 CXY CXY I 523 82.410 3.640 38.920 1.00 0.00 SEGI C +ATOM 2551 CXY CXY I 524 93.090 3.950 53.290 1.00 0.00 SEGI C +ATOM 2552 CXY CXY I 525 77.410 3.770 65.610 1.00 0.00 SEGI C +ATOM 2553 CXY CXY I 526 79.190 18.340 71.950 1.00 0.00 SEGI C +ATOM 2554 CXY CXY I 527 93.620 19.020 77.720 1.00 0.00 SEGI C +ATOM 2555 CXY CXY I 528 85.170 24.740 8.830 1.00 0.00 SEGI C +ATOM 2556 CXY CXY I 529 76.440 25.550 13.110 1.00 0.00 SEGI C +ATOM 2557 CXY CXY I 530 91.180 36.710 21.390 1.00 0.00 SEGI C +ATOM 2558 CXY CXY I 531 89.590 29.190 30.930 1.00 0.00 SEGI C +ATOM 2559 CXY CXY I 532 84.670 23.020 54.340 1.00 0.00 SEGI C +ATOM 2560 CXY CXY I 533 91.790 32.760 67.870 1.00 0.00 SEGI C +ATOM 2561 CXY CXY I 534 84.930 25.500 89.350 1.00 0.00 SEGI C +ATOM 2562 CXY CXY I 535 85.960 46.870 30.250 1.00 0.00 SEGI C +ATOM 2563 CXY CXY I 536 76.110 48.190 54.310 1.00 0.00 SEGI C +ATOM 2564 CXY CXY I 537 77.920 58.160 51.710 1.00 0.00 SEGI C +ATOM 2565 CXY CXY I 538 86.470 70.000 49.680 1.00 0.00 SEGI C +ATOM 2566 CXY CXY I 539 84.140 64.950 59.150 1.00 0.00 SEGI C +ATOM 2567 CXY CXY I 540 90.720 57.120 67.390 1.00 0.00 SEGI C +ATOM 2568 CXY CXY I 541 79.230 90.980 4.040 1.00 0.00 SEGI C +ATOM 2569 CXY CXY I 542 88.680 78.980 41.150 1.00 0.00 SEGI C +ATOM 2570 CXY CXY I 543 85.070 90.960 40.310 1.00 0.00 SEGI C +ATOM 2571 CXY CXY I 544 82.830 84.250 58.510 1.00 0.00 SEGI C +ATOM 2572 CXY CXY I 545 86.260 84.360 89.650 1.00 0.00 SEGI C +ATOM 2573 CXY CXY I 546 85.900 90.630 98.340 1.00 0.00 SEGI C +ATOM 2574 CXY CXY I 547 91.540 89.060 101.420 1.00 0.00 SEGI C +ATOM 2575 CXY CXY I 548 92.320 94.810 19.560 1.00 0.00 SEGI C +ATOM 2576 CXY CXY I 549 86.050 103.440 52.360 1.00 0.00 SEGI C +ATOM 2577 CXY CXY I 550 108.220 115.350 14.070 1.00 0.00 SEGI C +ATOM 2578 CXY CXY I 551 106.710 123.200 3.520 1.00 0.00 SEGI C +ATOM 2579 CXY CXY I 552 107.580 127.210 10.980 1.00 0.00 SEGI C +ATOM 2580 CXY CXY I 553 100.690 120.620 65.020 1.00 0.00 SEGI C +ATOM 2581 CXY CXY I 554 96.520 117.300 92.070 1.00 0.00 SEGI C +ATOM 2582 CXY CXY I 555 101.410 119.200 99.740 1.00 0.00 SEGI C +ATOM 2583 CXY CXY I 556 96.060 135.090 79.110 1.00 0.00 SEGI C +ATOM 2584 CXY CXY I 557 105.910 16.650 70.120 1.00 0.00 SEGI C +ATOM 2585 CXY CXY I 558 107.940 28.990 7.020 1.00 0.00 SEGI C +ATOM 2586 CXY CXY I 559 94.260 29.630 16.520 1.00 0.00 SEGI C +ATOM 2587 CXY CXY I 560 109.540 31.050 18.790 1.00 0.00 SEGI C +ATOM 2588 CXY CXY I 561 94.220 30.250 90.340 1.00 0.00 SEGI C +ATOM 2589 CXY CXY I 562 105.410 28.320 97.600 1.00 0.00 SEGI C +ATOM 2590 CXY CXY I 563 110.250 24.870 95.810 1.00 0.00 SEGI C +ATOM 2591 CXY CXY I 564 101.130 47.780 13.710 1.00 0.00 SEGI C +ATOM 2592 CXY CXY I 565 99.610 48.720 95.560 1.00 0.00 SEGI C +ATOM 2593 CXY CXY I 566 104.830 73.600 16.200 1.00 0.00 SEGI C +ATOM 2594 CXY CXY I 567 97.310 73.860 22.770 1.00 0.00 SEGI C +ATOM 2595 CXY CXY I 568 107.410 68.460 28.210 1.00 0.00 SEGI C +ATOM 2596 CXY CXY I 569 108.320 65.860 19.000 1.00 0.00 SEGI C +ATOM 2597 CXY CXY I 570 101.100 73.300 38.850 1.00 0.00 SEGI C +ATOM 2598 CXY CXY I 571 95.050 58.210 40.880 1.00 0.00 SEGI C +ATOM 2599 CXY CXY I 572 104.840 74.100 72.540 1.00 0.00 SEGI C +ATOM 2600 CXY CXY I 573 102.350 82.430 31.180 1.00 0.00 SEGI C +ATOM 2601 CXY CXY I 574 98.420 83.890 53.360 1.00 0.00 SEGI C +ATOM 2602 CXY CXY I 575 103.020 78.910 57.040 1.00 0.00 SEGI C +ATOM 2603 CXY CXY I 576 105.700 85.250 84.360 1.00 0.00 SEGI C +ATOM 2604 CXY CXY I 577 101.830 75.350 98.050 1.00 0.00 SEGI C +ATOM 2605 CXY CXY I 578 95.600 105.070 53.380 1.00 0.00 SEGI C +ENDMDL +END diff --git a/tests/test_data/DNA-std/trajfit-nw_step100.xtc b/tests/test_data/DNA-std/trajfit-nw_step100.xtc new file mode 100755 index 00000000..bd6fd63c Binary files /dev/null and b/tests/test_data/DNA-std/trajfit-nw_step100.xtc differ diff --git a/tests/test_features.py b/tests/test_features.py index a1230a9d..e254eac5 100644 --- a/tests/test_features.py +++ b/tests/test_features.py @@ -1,12 +1,106 @@ -import pytest -import os -import importlib +from pensa.features import \ + get_protein_backbone_torsions, \ + get_protein_sidechain_torsions, \ + get_nucleicacid_backbone_torsions, \ + get_nucleicacid_pseudotorsions +# Location of the data used in the tests +test_data_path = './tests/test_data' -# -- Feature Loaders +# Simulation A (MOR-apo) +root_dir_a = test_data_path + '/MOR-apo' +ref_file_a = root_dir_a + '/mor-apo.psf' +pdb_file_a = root_dir_a + '/mor-apo.pdb' +trj_file_a = [root_dir_a + '/mor-apo-1.xtc', + root_dir_a + '/mor-apo-2.xtc', + root_dir_a + '/mor-apo-3.xtc'] +# Simulation B (MOR-BU72) +root_dir_b = test_data_path + '/MOR-BU72' +ref_file_b = root_dir_b + '/mor-bu72.psf' +pdb_file_b = root_dir_b + '/mor-bu72.pdb' +trj_file_b = [root_dir_b + '/mor-bu72-1.xtc', + root_dir_b + '/mor-bu72-2.xtc', + root_dir_b + '/mor-bu72-3.xtc'] -def test_get_features(): - assert 4 == 4 - pass +# Simulation O (DNA-opt) +root_dir_o = test_data_path + '/DNA-opt' +gro_file_o = root_dir_o + '/DNA-nw.gro' +trj_file_o = root_dir_o + '/trajfit-nw_step100.xtc' +# Simulation S (DNA-std) +root_dir_s = test_data_path + '/DNA-std' +gro_file_s = root_dir_s + '/DNA-nw.gro' +trj_file_s = root_dir_s + '/trajfit-nw_step100.xtc' + + +# Test protein backbone torsions +def test_get_protein_backbone_torsions(): + # Feature Loaders + bb_torsions_a = get_protein_backbone_torsions( + pdb_file_a, trj_file_a[0], selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True, + include_omega=False + ) + bb_torsions_b = get_protein_backbone_torsions( + pdb_file_b, trj_file_b[0], selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True, + include_omega=False + ) + assert len(bb_torsions_a) == len(bb_torsions_b) + assert bb_torsions_a[0][0] == bb_torsions_b[0][0] == 'PHI 0 VAL 66' + assert bb_torsions_a[0][-1] == bb_torsions_b[0][-1] == 'PSI 0 CYS 351' + assert '%1.4f %1.4f' % (bb_torsions_a[1][0][0], bb_torsions_a[1][0][-1]) == '-1.0394 -0.7756' + assert '%1.4f %1.4f' % (bb_torsions_a[1][-1][0], bb_torsions_a[1][-1][-1]) == '-1.0648 -0.5028' + + +# Test protein side-chain torsions +def test_get_protein_sidechain_torsions(): + # Feature Loaders + sc_torsions_a = get_protein_sidechain_torsions( + pdb_file_a, trj_file_a[0], selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + sc_torsions_b = get_protein_sidechain_torsions( + pdb_file_b, trj_file_b[0], selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + assert len(sc_torsions_a) == len(sc_torsions_b) + assert sc_torsions_a[0][0] == sc_torsions_b[0][0] == 'CHI1 0 MET 65' + assert sc_torsions_a[0][-1] == sc_torsions_b[0][-1] == 'CHI5 0 ARG 348' + assert '%1.4f %1.4f' % (sc_torsions_a[1][0][0], sc_torsions_a[1][0][-1]) == '1.0151 -0.2732' + assert '%1.4f %1.4f' % (sc_torsions_a[1][-1][0], sc_torsions_a[1][-1][-1]) == '-0.7536 0.1536' + + +# Test nucleic acid backbone torsions +def test_get_nucleicacid_backbone_torsions(): + bb_torsions_o = get_nucleicacid_backbone_torsions( + gro_file_o, trj_file_o, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + bb_torsions_s = get_nucleicacid_backbone_torsions( + gro_file_s, trj_file_s, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + assert bb_torsions_o[0] == bb_torsions_s[0] + + +# Test nucleic acid pseudo-torsions +def test_get_nucleicacid_pseudotorsions(): + pseudotorsions_o = get_nucleicacid_pseudotorsions( + gro_file_o, trj_file_o, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + pseudotorsions_s = get_nucleicacid_pseudotorsions( + gro_file_s, trj_file_s, selection='all', + first_frame=0, last_frame=None, step=1, + naming='segindex', radians=True + ) + pseudotorsions_o[0] == pseudotorsions_s[0] diff --git a/tests/test_workflow.py b/tests/test_workflow.py index f3445329..38e4c67f 100644 --- a/tests/test_workflow.py +++ b/tests/test_workflow.py @@ -1,115 +1,129 @@ -import unittest, gc, mdshare, pyemma, os, requests, scipy.spatial, scipy.spatial.distance, pytest, importlib, scipy.stats, sys, os -import scipy as sp -import MDAnalysis as mda +import unittest +import gc +import os import matplotlib.pyplot as plt import numpy as np -from pyemma.util.contexts import settings -from pensa.clusters import * -from pensa.comparison import * -from pensa.features import * -from pensa.dimensionality import * -from pensa.preprocessing import * +from pensa.clusters import \ + obtain_clusters, wss_over_number_of_clusters, \ + obtain_combined_clusters, wss_over_number_of_combined_clusters, \ + write_cluster_traj +from pensa.comparison import \ + get_discrete_states, \ + relative_entropy_analysis, relen_block_analysis, relen_sem_analysis, \ + ssi_ensemble_analysis, ssi_block_analysis, ssi_sem_analysis, \ + residue_visualization, distances_visualization +from pensa.features import \ + get_structure_features, \ + get_multivar_res_timeseries, \ + sort_features +from pensa.dimensionality import \ + calculate_pca, pca_features, pca_eigenvalues_plot, \ + calculate_tica, tica_features, tica_eigenvalues_plot, \ + sort_traj_along_pc, sort_trajs_along_common_pc, \ + sort_traj_along_tic, sort_trajs_along_common_tic, \ + compare_projections +from pensa.preprocessing import \ + load_selection, extract_coordinates, extract_coordinates_combined # Location of the data used in the tests test_data_path = './tests/test_data' # Locations for the output files -for subdir in ['traj','plots','vispdb','pca','tica','clusters','results']: - if not os.path.exists(test_data_path+'/'+subdir): - os.makedirs(test_data_path+'/'+subdir) +for subdir in ['traj', 'plots', 'vispdb', 'pca', 'tica', 'clusters', 'results']: + if not os.path.exists(test_data_path + '/' + subdir): + os.makedirs(test_data_path + '/' + subdir) -### CLASS WITH ALL TEST FUNCTIONS ### +# ** CLASS WITH ALL TEST FUNCTIONS ** # class Test_pensa(unittest.TestCase): - # ** EXAMPLE WORKFLOW WITH REUSABLE DATA ** - + # EXAMPLE WORKFLOW WITH REUSABLE DATA + def setUp(self): # - PREPROCESSING - + # Set root directory for each simulation - root_dir_a = test_data_path+'/MOR-apo' - root_dir_b = test_data_path+'/MOR-BU72' + root_dir_a = test_data_path + '/MOR-apo' + root_dir_b = test_data_path + '/MOR-BU72' # Simulation A - self.ref_file_a = root_dir_a+'/mor-apo.psf' - self.pdb_file_a = root_dir_a+'/mor-apo.pdb' - self.trj_file_a = [root_dir_a+'/mor-apo-1.xtc', - root_dir_a+'/mor-apo-2.xtc', - root_dir_a+'/mor-apo-3.xtc'] + self.ref_file_a = root_dir_a + '/mor-apo.psf' + self.pdb_file_a = root_dir_a + '/mor-apo.pdb' + self.trj_file_a = [root_dir_a + '/mor-apo-1.xtc', + root_dir_a + '/mor-apo-2.xtc', + root_dir_a + '/mor-apo-3.xtc'] # Simulation B - self.ref_file_b = root_dir_b+'/mor-bu72.psf' - self.pdb_file_b = root_dir_b+'/mor-bu72.pdb' - self.trj_file_b = [root_dir_b+'/mor-bu72-1.xtc', - root_dir_b+'/mor-bu72-2.xtc', - root_dir_b+'/mor-bu72-3.xtc'] - + self.ref_file_b = root_dir_b + '/mor-bu72.psf' + self.pdb_file_b = root_dir_b + '/mor-bu72.pdb' + self.trj_file_b = [root_dir_b + '/mor-bu72-1.xtc', + root_dir_b + '/mor-bu72-2.xtc', + root_dir_b + '/mor-bu72-3.xtc'] + # Names of the output files self.trj_name_a = test_data_path + "/traj/condition-a" self.trj_name_b = test_data_path + "/traj/condition-b" # First test case: entire receptor. - + # Base for the selection string for each simulation sel_base_a = "(not name H*) and protein" sel_base_b = "(not name H*) and protein" - + # Extract the coordinates of the entire receptors self.file_extr_a = extract_coordinates( - self.ref_file_a, self.pdb_file_a, self.trj_file_a, - self.trj_name_a+"_receptor", sel_base_a - ) + self.ref_file_a, self.pdb_file_a, self.trj_file_a, + self.trj_name_a + "_receptor", sel_base_a + ) self.file_extr_b = extract_coordinates( - self.ref_file_b, self.pdb_file_b, self.trj_file_b, - self.trj_name_b+"_receptor", sel_base_b - ) + self.ref_file_b, self.pdb_file_b, self.trj_file_b, + self.trj_name_b + "_receptor", sel_base_b + ) # Second test case: only transmembrane (TM) region. - + # Generate selection strings from the file sel_string_a = load_selection( - test_data_path + "/mor_tm.txt", sel_base_a+" and " - ) + test_data_path + "/mor_tm.txt", sel_base_a + " and " + ) sel_string_b = load_selection( - test_data_path + "/mor_tm.txt", sel_base_b+" and " - ) - + test_data_path + "/mor_tm.txt", sel_base_b + " and " + ) + # Extract the coordinates of the TM region from the trajectory self.file_tm_single_a = extract_coordinates( - self.ref_file_a, self.pdb_file_a, [self.trj_file_a], - self.trj_name_a+"_tm", sel_string_a - ) + self.ref_file_a, self.pdb_file_a, [self.trj_file_a], + self.trj_name_a + "_tm", sel_string_a + ) self.file_tm_single_b = extract_coordinates( - self.ref_file_b, self.pdb_file_b, [self.trj_file_b], - self.trj_name_b+"_tm", sel_string_b - ) + self.ref_file_b, self.pdb_file_b, [self.trj_file_b], + self.trj_name_b + "_tm", sel_string_b + ) self.file_tm_combined = extract_coordinates_combined( - [self.ref_file_a]*3 + [self.ref_file_b]*3, + [self.ref_file_a] * 3 + [self.ref_file_b] * 3, self.trj_file_a + self.trj_file_b, - [sel_string_a]*3 + [sel_string_b]*3, + [sel_string_a] * 3 + [sel_string_b] * 3, test_data_path + '/traj/combined_tm', start_frame=0 - ) - + ) # - FEATURES - - - start_frame = 0 - + + self.start_frame = 0 + # -- Receptor features -- sim_a_rec = get_structure_features( test_data_path + "/traj/condition-a_receptor.gro", test_data_path + "/traj/condition-a_receptor.xtc", - start_frame - ) + start_frame=self.start_frame + ) sim_b_rec = get_structure_features( test_data_path + "/traj/condition-b_receptor.gro", test_data_path + "/traj/condition-b_receptor.xtc", - start_frame - ) + start_frame=self.start_frame + ) self.sim_a_rec_feat, self.sim_a_rec_data = sim_a_rec self.sim_b_rec_feat, self.sim_b_rec_data = sim_b_rec @@ -117,102 +131,87 @@ def setUp(self): sim_a_tmr = get_structure_features( test_data_path + "/traj/condition-a_tm.gro", test_data_path + "/traj/condition-a_tm.xtc", - start_frame - ) + start_frame=self.start_frame + ) sim_b_tmr = get_structure_features( test_data_path + "/traj/condition-b_tm.gro", test_data_path + "/traj/condition-b_tm.xtc", - start_frame - ) + start_frame=self.start_frame + ) self.sim_a_tmr_feat, self.sim_a_tmr_data = sim_a_tmr self.sim_b_tmr_feat, self.sim_b_tmr_data = sim_b_tmr - - + # -- Discrete States -- - + # --- Multivariate Features out_name_a = "condition-a" out_name_b = "condition-b" self.sim_a_rec_multivar_feat, self.sim_a_rec_multivar_data = get_multivar_res_timeseries( self.sim_a_rec_feat, self.sim_a_rec_data, 'sc-torsions', write=True, out_name=out_name_a - ) + ) self.sim_b_rec_multivar_feat, self.sim_b_rec_multivar_data = get_multivar_res_timeseries( - self.sim_b_rec_feat, self.sim_b_rec_data, 'sc-torsions', write=True, out_name=out_name_a - ) - - # --- Gaussian Discretization + self.sim_b_rec_feat, self.sim_b_rec_data, 'sc-torsions', write=True, out_name=out_name_b + ) + + # --- Gaussian Discretization self.discrete_states_ab = get_discrete_states( self.sim_a_rec_multivar_data['sc-torsions'], self.sim_b_rec_multivar_data['sc-torsions'], discretize='gaussian', pbc=True - ) - + ) # -- Relative Entropy -- - + # --- BB Torsions self.relen_bbtor = relative_entropy_analysis( self.sim_a_rec_feat['bb-torsions'], self.sim_b_rec_feat['bb-torsions'], self.sim_a_rec_data['bb-torsions'], self.sim_b_rec_data['bb-torsions'], bin_num=10, verbose=False - ) + ) self.names_bbtors, self.jsd_bbtors, self.kld_ab_bbtors, kld_ba_bbtors = self.relen_bbtor - + # --- SC Torsions self.relen_sctor = relative_entropy_analysis( self.sim_a_rec_feat['sc-torsions'], self.sim_b_rec_feat['sc-torsions'], self.sim_a_rec_data['sc-torsions'], self.sim_b_rec_data['sc-torsions'], bin_num=10, verbose=False - ) + ) self.names_sctors, self.jsd_sctors, self.kld_ab_sctors, kld_ba_sctors = self.relen_sctor - + # --- Distance self.relen_dist = relative_entropy_analysis( self.sim_a_rec_feat['bb-distances'], self.sim_b_rec_feat['bb-distances'], self.sim_a_rec_data['bb-distances'], self.sim_b_rec_data['bb-distances'], bin_num=10, verbose=False - ) + ) self.names_bbdist, self.jsd_bbdist, self.kld_ab_bbdist, self.kld_ba_bbdist = self.relen_dist - # - PCA AND TICA - - + bbt_a = self.sim_a_tmr_data['bb-torsions'] bbt_b = self.sim_b_tmr_data['bb-torsions'] - combined_data_tors = np.concatenate([bbt_a, bbt_b],0) - + combined_data_tors = np.concatenate([bbt_a, bbt_b], 0) + self.pca_combined = calculate_pca(combined_data_tors) - self.tica_combined = calculate_tica(combined_data_tors) + self.tica_bbt_a = calculate_tica(bbt_a) + self.tica_bbt_b = calculate_tica(bbt_b) # -- PCA features self.graph, self.corr = pca_features( - self.pca_combined, self.sim_a_tmr_feat['bb-torsions'], 3, 0.4 - ) - plt.close() - - # -- Sort trajectory along common pc - self.sort_common_traj = sort_trajs_along_common_pc( - self.sim_a_tmr_data['bb-torsions'], - self.sim_b_tmr_data['bb-torsions'], - test_data_path + "/traj/condition-a_receptor.gro", - test_data_path + "/traj/condition-b_receptor.gro", - test_data_path + "/traj/condition-a_receptor.xtc", - test_data_path + "/traj/condition-b_receptor.xtc", - test_data_path + "/pca/receptor_by_tmr", - num_pc=3, start_frame = start_frame - ) + self.pca_combined, self.sim_a_tmr_feat['bb-torsions'], combined_data_tors, 3, 0.4, + plot_file=test_data_path + "/plots/pca-features_bbtors_a.pdf" + ) plt.close() # -- Sort trajectory pc pca_a = calculate_pca(self.sim_a_tmr_data['bb-torsions']) - pca_features(pca_a, self.sim_a_tmr_feat['bb-torsions'], 3, 0.4) plt.close() self.all_sort, _, _ = sort_traj_along_pc( self.sim_a_tmr_data['bb-torsions'], test_data_path + "/traj/condition-a_receptor.gro", test_data_path + "/traj/condition-a_receptor.xtc", - test_data_path + "/pca/condition-a_receptor_by_tmr", + test_data_path + "/pca/condition-a_receptor_by_tmr", pca=pca_a, num_pc=3 - ) + ) # -- Compare projections self.val = compare_projections( @@ -220,59 +219,95 @@ def setUp(self): self.sim_b_tmr_data['bb-torsions'], self.pca_combined, label_a='A', label_b='B' - ) + ) plt.close() - - + # - CLUSTERING - - + self.cidx, self.cond, self.oidx, self.wss, self.centroids = obtain_combined_clusters( - self.sim_a_tmr_data['bb-torsions'],self.sim_b_tmr_data['bb-torsions'], + self.sim_a_tmr_data['bb-torsions'], self.sim_b_tmr_data['bb-torsions'], label_a='A', label_b='B', start_frame=0, algorithm='kmeans', max_iter=100, num_clusters=3, min_dist=12, saveas=test_data_path + '/plots/combined_clust_bbtors.pdf' - ) + ) # -- Write clusters as trajectory name = "condition-a_tm" self.atom_group = write_cluster_traj( - self.cidx[self.cond==0], - test_data_path + "/traj/"+name+".gro",test_data_path + "/traj/"+name+".xtc", - test_data_path + "/clusters/"+"combined_clust_bbtors_"+name, - start_frame - ) + self.cidx[self.cond == 0], + test_data_path + "/traj/" + name + ".gro", test_data_path + "/traj/" + name + ".xtc", + test_data_path + "/clusters/" + "combined_clust_bbtors_" + name, + self.start_frame + ) + # ** COORDINATES AND FEATURES ** + + # -- extract_coordinates() and extract_coordinates_combined() + def test_01_extract_coordinates(self): + # Number of atoms from selection in first test case + self.assertEqual(self.file_extr_a, 2322) + self.assertEqual(self.file_extr_b, 2322) + # Number of Atom from the selction + self.assertEqual(self.file_tm_single_a, 1877) + self.assertEqual(self.file_tm_single_b, 1877) + # Number of Atom from the selection - combined + self.assertEqual(self.file_tm_combined, 1877) + + # -- load_selection() + def test_02_load_selection(self): + sel_base_a = "(not name H*) and protein" + sel_base_b = "(not name H*) and protein" + sel_string_a = load_selection(test_data_path + "/mor_tm.txt", sel_base_a + " and ") + sel_string_b = load_selection(test_data_path + "/mor_tm.txt", sel_base_b + " and ") + self.assertEqual(sel_string_a, '(not name H*) and protein and resid 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 ') + self.assertEqual(sel_string_b, '(not name H*) and protein and resid 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 ') + + # -- get_features() + def test_03_get_feature(self): + # Simulation A, full receptor + self.assertEqual(len(self.sim_a_rec_feat['bb-torsions']), 574) + self.assertEqual(len(self.sim_a_rec_feat['sc-torsions']), 527) + self.assertEqual(self.sim_a_rec_data['bb-torsions'].shape, (30, 574)) + self.assertEqual(self.sim_a_rec_data['sc-torsions'].shape, (30, 527)) + # Simulation B, full receptor + self.assertEqual(len(self.sim_b_rec_feat['bb-torsions']), 574) + self.assertEqual(len(self.sim_b_rec_feat['sc-torsions']), 527) + self.assertEqual(self.sim_b_rec_data['bb-torsions'].shape, (30, 574)) + self.assertEqual(self.sim_b_rec_data['sc-torsions'].shape, (30, 527)) + # Simulation A, transmembrane region + self.assertEqual(len(self.sim_a_tmr_feat['bb-torsions']), 448) + self.assertEqual(len(self.sim_a_tmr_feat['sc-torsions']), 423) + self.assertEqual(self.sim_a_tmr_data['bb-torsions'].shape, (30, 448)) + self.assertEqual(self.sim_a_tmr_data['sc-torsions'].shape, (30, 423)) + # Simulation B, transmembrane region + self.assertEqual(len(self.sim_b_tmr_feat['bb-torsions']), 448) + self.assertEqual(len(self.sim_b_tmr_feat['sc-torsions']), 423) + self.assertEqual(self.sim_b_tmr_data['bb-torsions'].shape, (30, 448)) + self.assertEqual(self.sim_b_tmr_data['sc-torsions'].shape, (30, 423)) - # ** ENSEMBLE COMPARISON ** - - + # -- relative_entropy_analysis() - def test_01_relative_entropy_analysis(self): - + def test_04_relative_entropy_analysis(self): self.assertEqual(len(self.relen_bbtor[1]), 574) self.assertEqual(len(self.relen_bbtor[0]), 574) - - + # -- relen_sem_analysis() - def test_02_relen_sem_analysis(self): - + def test_05_relen_sem_analysis(self): # --- Uncertainty for torsions self.relen_bbtor_blocks = relen_block_analysis( self.sim_a_rec_feat['bb-torsions'], self.sim_b_rec_feat['bb-torsions'], self.sim_a_rec_data['bb-torsions'], self.sim_b_rec_data['bb-torsions'], blockanlen=10, cumdist=False, verbose=True - ) + ) self.relen_bbtor_sem = relen_sem_analysis(self.relen_bbtor_blocks, write_plot=False) - # --- Uncertainty for distances self.relen_dist_blocks = relen_block_analysis( self.sim_a_rec_feat['bb-distances'], self.sim_b_rec_feat['bb-distances'], self.sim_a_rec_data['bb-distances'], self.sim_b_rec_data['bb-distances'], blockanlen=10, cumdist=False, verbose=True - ) + ) self.relen_dist_sem = relen_sem_analysis(self.relen_dist_blocks, write_plot=False) - print('SEM FOR TORSIONS') resrelenvals, avresrelenvals, avsemvals = self.relen_bbtor_sem print('resrelenvals:') @@ -281,7 +316,6 @@ def test_02_relen_sem_analysis(self): print(avresrelenvals) print('avsemvals:') print(avsemvals) - resrelenvals, avresrelenvals, avsemvals = self.relen_dist_sem print('SEM FOR DISTANCES') print('resrelenvals:') @@ -291,49 +325,43 @@ def test_02_relen_sem_analysis(self): print('avsemvals:') print(avsemvals) - # -- ssi_ensemble_analysis() - def test_03_ssi_ensemble_analysis(self): - + def test_06_ssi_ensemble_analysis(self): # --- Torsions ssi_sctor = ssi_ensemble_analysis( self.sim_a_rec_multivar_feat['sc-torsions'], self.sim_b_rec_multivar_feat['sc-torsions'], self.sim_a_rec_multivar_data['sc-torsions'], self.sim_b_rec_multivar_data['sc-torsions'], self.discrete_states_ab, verbose=False - ) + ) names_sctors, ssi_sctors = ssi_sctor - # -- ssi_sem_analysis() - def test_04_ssi_sem_analysis(self): - + def test_07_ssi_sem_analysis(self): # --- Uncertainty for torsions ssi_names, ssi_sctor_blocks = ssi_block_analysis( self.sim_a_rec_feat['sc-torsions'], self.sim_b_rec_feat['sc-torsions'], self.sim_a_rec_data['sc-torsions'], self.sim_b_rec_data['sc-torsions'], blockanlen=100, pbc=True, discretize='gaussian', group_feat=True, cumdist=False, verbose=True - ) + ) ssi_sctor_sem = ssi_sem_analysis( ssi_names, ssi_sctor_blocks, write_plot=False - ) - + ) # -- sort_features() - def test_sort_features(self): + def test_08_sort_features(self): sf = sort_features(self.names_bbtors, self.jsd_bbtors) self.assertEqual(len(sf), 574) # -- residue_visualization() - def test_residue_visualization(self): + def test_09_residue_visualization(self): ref_filename = test_data_path + "/traj/condition-a_receptor.gro" out_filename = "receptor_bbtors-deviations_tremd" vis = residue_visualization( self.names_bbtors, self.jsd_bbtors, ref_filename, - test_data_path + "/plots/"+out_filename+"_jsd.pdf", - test_data_path + "/vispdb/"+out_filename+"_jsd.pdb", + test_data_path + "/plots/" + out_filename + "_jsd.pdf", + test_data_path + "/vispdb/" + out_filename + "_jsd.pdb", y_label='max. JS dist. of BB torsions' - ) - + ) self.assertEqual(len(vis), 2) self.assertEqual(len(vis[0]), 288) self.assertEqual(len(vis[1]), 288) @@ -341,12 +369,12 @@ def test_residue_visualization(self): del vis # -- distances_visualization() - def test_distances_visualization(self): + def test_10_distances_visualization(self): matrix = distances_visualization( self.names_bbdist, self.jsd_bbdist, test_data_path + "/plots/receptor_jsd-bbdist.pdf", - vmin = 0.0, vmax = 1.0 - ) + vmin=0.0, vmax=1.0 + ) self.assertEqual(len(matrix), 288) for i in range(len(matrix)): self.assertEqual(len(matrix[i]), 288) @@ -354,110 +382,105 @@ def test_distances_visualization(self): plt.close() del matrix - - # ** DIMENSIONALITY ** - # -- calculate_pca() - def test_calculate_pca(self): - self.assertEqual(len(self.pca_combined.mean), 460) - self.assertEqual(self.pca_combined.dim, -1) - self.assertEqual(self.pca_combined.skip, 0) - self.assertEqual(self.pca_combined.stride, 1) - self.assertEqual(self.pca_combined.var_cutoff, 0.95) - + def test_11_calculate_pca(self): + self.assertEqual(len(self.pca_combined.mean_), 448) + self.assertEqual(self.pca_combined.get_covariance().shape[0], 448) # -- calculate_tica - def test_tica_combined(self): - self.assertEqual(self.tica_combined.lag, 10) - self.assertEqual(self.tica_combined.kinetic_map, True) - + def test_12_calculate_tica(self): + self.assertEqual(self.tica_bbt_a.koopman_matrix.size, 841) + self.assertEqual(self.tica_bbt_b.koopman_matrix.size, 841) # -- pca_eigenvalues_plot() - def test_pca_eigenvalues_plot(self): + def test_13_pca_eigenvalues_plot(self): arr = pca_eigenvalues_plot( - self.pca_combined, num=12, - plot_file=test_data_path+'/plots/combined_tmr_pca_ev.pdf' - ) + self.pca_combined, num=12, + plot_file=test_data_path + '/plots/combined_tmr_pca_ev.pdf' + ) self.assertEqual(len(arr[0]), 12) self.assertEqual(len(arr[1]), 12) plt.close() del arr - # -- tica_eigenvalues_plot() - def test_tica_eigenvalues_plot(self): + def test_14_tica_eigenvalues_plot(self): arr_1, arr_2 = tica_eigenvalues_plot( - self.tica_combined, num=12, - plot_file=test_data_path+'/plots/combined_tmr_tica_ev.pdf' - ) + self.tica_bbt_a, num=12, + plot_file=test_data_path + '/plots/combined_tmr_tica_bbt_a_ev.pdf' + ) self.assertEqual(len(arr_1), 12) self.assertEqual(len(arr_2), 12) - - #-- pca_features() - def test_pca_features(self): + # -- pca_features() + def test_15_pca_features(self): self.assertEqual(len(self.graph), 3) plt.close() # -- Graph for i in range(len(self.graph)): - self.assertEqual(len(self.graph[i]), 460) + self.assertEqual(len(self.graph[i]), 448) # -- Corr - self.assertEqual(len(self.corr), 51) - + self.assertEqual(len(self.corr), 48) # -- tica_features() - def test_tica_features(self): + def test_16_tica_features(self): test_feature = tica_features( - self.tica_combined, self.sim_a_tmr_feat['bb-torsions'], 3, 0.4 - ) - self.assertEqual(len(test_feature), 460) - + self.tica_bbt_a, self.sim_a_tmr_feat['bb-torsions'], 3, 0.4 + ) + self.assertEqual(len(test_feature), 448) # -- sort_trajs_along_common_pc() + sort_traj_along_pc() + project_on_pc() - def test_sort_trajs_along_pc(self): - for ele in self.sort_common_traj: + def test_17_sort_trajs_along_pc(self): + sort_common_traj = sort_trajs_along_common_pc( + self.sim_a_tmr_data['bb-torsions'], + self.sim_b_tmr_data['bb-torsions'], + test_data_path + "/traj/condition-a_receptor.gro", + test_data_path + "/traj/condition-b_receptor.gro", + test_data_path + "/traj/condition-a_receptor.xtc", + test_data_path + "/traj/condition-b_receptor.xtc", + test_data_path + "/pca/receptor_by_tmr", + num_pc=3, start_frame=self.start_frame + ) + plt.close() + for ele in sort_common_traj: self.assertEqual(len(ele), 3) self.assertEqual(len(self.all_sort), 3) # -- sort_trajs_along_common_tic() - def test_sort_trajs_along_common_tic(self): + def test_18_sort_trajs_along_common_tic(self): sproj, sidx_data, sidx_traj = sort_trajs_along_common_tic( self.sim_a_tmr_data['bb-torsions'], self.sim_b_tmr_data['bb-torsions'], test_data_path + "/traj/condition-a_receptor.gro", test_data_path + "/traj/condition-b_receptor.gro", - test_data_path + "/traj/condition-a_receptor.xtc", + test_data_path + "/traj/condition-a_receptor.xtc", test_data_path + "/traj/condition-b_receptor.xtc", test_data_path + "/tica/receptor_by_tmr", num_ic=3 - ) + ) self.assertEqual(len(sproj[0]), 60) self.assertEqual(len(sidx_data[0]), 60) - # -- sort_traj_along_tic() - def test_sort_traj_along_tic(self): + def test_19_sort_traj_along_tic(self): all_sort, _, _ = sort_traj_along_tic( - self.sim_a_tmr_data['bb-torsions'], + self.sim_a_tmr_data['bb-torsions'], test_data_path + "/traj/condition-a_receptor.gro", test_data_path + "/traj/condition-a_receptor.xtc", - test_data_path + "/pca/condition-a_receptor_by_tmr", - tica = self.tica_combined, + test_data_path + "/pca/condition-a_receptor_by_tmr", + tica=self.tica_bbt_a, num_ic=3 - ) + ) self.assertEqual(len(all_sort), 3) - # -- compare_projections() - def test_compare_projections(self): - + def test_20_compare_projections(self): self.assertEqual(len(self.val), 3) self.assertEqual(len(self.val[0]), 2) self.assertEqual(len(self.val[1]), 2) self.assertEqual(len(self.val[2]), 2) - self.assertEqual(len(self.val[0][0]), 30) self.assertEqual(len(self.val[0][1]), 30) self.assertEqual(len(self.val[1][0]), 30) @@ -465,70 +488,61 @@ def test_compare_projections(self): self.assertEqual(len(self.val[2][0]), 30) self.assertEqual(len(self.val[2][1]), 30) - - - # ** CLUSTERING ** - # -- obtain_combined_clusters() - def test_obtain_combined_clusters(self): + def test_21_obtain_combined_clusters(self): self.assertEqual(len(self.cidx), 60) self.assertEqual(len(self.cond), 60) - test_oidx = [ - 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, - 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 0, 1, 2, 3, - 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, + test_oidx = [ + 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, + 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 0, 1, 2, 3, + 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 - ] + ] self.assertEqual(len(self.centroids), 3) - self.assertEqual(len(self.centroids[0]), 460) - self.assertEqual(len(self.centroids[1]), 460) - self.assertEqual(len(self.centroids[2]), 460) + self.assertEqual(len(self.centroids[0]), 448) + self.assertEqual(len(self.centroids[1]), 448) + self.assertEqual(len(self.centroids[2]), 448) for i in range(len(self.oidx)): self.assertEqual(self.oidx[i], test_oidx[i]) - # -- write_cluster_traj() - def test_write_cluster_traj(self): + def test_22_write_cluster_traj(self): self.assertEqual(len(self.atom_group), 30) for i in range(len(self.atom_group)): self.assertEqual(self.atom_group[i].n_atoms, 1877) - # -- wss_over_number_of_combined_clusters() - def test_wss_over_number_of_combined_clusters(self): - + def test_23_wss_over_number_of_combined_clusters(self): # -- wss over number of combined wss_combined_avg, wss_combined_std = wss_over_number_of_combined_clusters( self.sim_a_tmr_data['bb-torsions'], self.sim_b_tmr_data['bb-torsions'], label_a='A', label_b='B', start_frame=0, - algorithm='kmeans', max_num_clusters = 12, - max_iter=100, num_repeats = 5, - plot_file = None - ) + algorithm='kmeans', max_num_clusters=12, + max_iter=100, num_repeats=5, + plot_file=None + ) plt.close() - # -- wss over number of clusters wss_avg, wss_std = wss_over_number_of_clusters( self.sim_a_tmr_data['bb-torsions'], - algorithm='kmeans', max_num_clusters = 12, - max_iter=100, num_repeats = 5, - plot_file = None - ) + algorithm='kmeans', max_num_clusters=12, + max_iter=100, num_repeats=5, + plot_file=None + ) plt.close() self.assertEqual(len(wss_avg), 11) self.assertEqual(len(wss_std), 11) - self.assertEqual(wss_std[0], 0) + self.assertLess(wss_std[0], 1.0e-12) self.assertEqual(len(wss_combined_avg), 11) self.assertEqual(len(wss_combined_std), 11) - self.assertEqual(wss_combined_std[0], 0) - + self.assertLess(wss_combined_std[0], 1.0e-12) # -- obtain_clusters() - def test_obtain_clusters(self): + def test_24_obtain_clusters(self): # -- obtain combined clusters - _ci, _wss, _centroids = obtain_clusters(self.sim_a_tmr_data['bb-torsions'], num_clusters=5 ) + _ci, _wss, _centroids = obtain_clusters(self.sim_a_tmr_data['bb-torsions'], num_clusters=5) plt.close() unq_ci = list(set(_ci)) for i in range(len(unq_ci)): @@ -536,56 +550,9 @@ def test_obtain_clusters(self): self.assertEqual(len(_centroids), 5) for i in range(len(_centroids)): - self.assertEqual(len(_centroids[i]), 460) - - - - # ** COORDINATES AND FEATURES ** + self.assertEqual(len(_centroids[i]), 448) - # -- extract_coordinates() and extract_coordinates_combined() - def test_extract_coordinates(self): - - # Number of atoms from selection in first test case - self.assertEqual(self.file_extr_a, 2322) - self.assertEqual(self.file_extr_b, 2322) - - # Number of Atom from the selction - self.assertEqual(self.file_tm_single_a, 1877) - self.assertEqual(self.file_tm_single_b, 1877) - # Number of Atom from the selection - combined - self.assertEqual(self.file_tm_combined, 1877) - - - # -- load_selection() - def test_load_selection(self): - - sel_base_a = "(not name H*) and protein" - sel_base_b = "(not name H*) and protein" - - sel_string_a = load_selection(test_data_path + "/mor_tm.txt", sel_base_a+" and ") - sel_string_b = load_selection(test_data_path + "/mor_tm.txt", sel_base_b+" and ") - - self.assertEqual(sel_string_a, '(not name H*) and protein and resid 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 ') - self.assertEqual(sel_string_b, '(not name H*) and protein and resid 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 ') - - - # -- get_features() - def test_get_feature(self): - - self.assertEqual(self.sim_a_rec_data['bb-torsions'].shape, (30, 574)) - self.assertEqual(self.sim_a_rec_data['sc-torsions'].shape, (30, 527)) - - self.assertEqual(self.sim_b_rec_data['bb-torsions'].shape, (30, 574)) - self.assertEqual(self.sim_b_rec_data['sc-torsions'].shape, (30, 527)) - - - - - -### RUN THE TESTS ### - +# ** RUN THE TESTS ** # unittest.main(argv=['ignored', '-v'], exit=False) - gc.collect() - diff --git a/tutorial/PENSA_Tutorial_SSI.py b/tutorial/PENSA_Tutorial_SSI.py index 60b4e21b..b1eae5be 100755 --- a/tutorial/PENSA_Tutorial_SSI.py +++ b/tutorial/PENSA_Tutorial_SSI.py @@ -13,14 +13,14 @@ # # # # Define where to save the GPCRmd files root_dir = './mor-data' # # Define which files to download -md_files = ['11427_dyn_151.psf','11426_dyn_151.pdb', # MOR-apo - '11423_trj_151.xtc','11424_trj_151.xtc','11425_trj_151.xtc', - '11580_dyn_169.psf','11579_dyn_169.pdb', # MOR-BU72 - '11576_trj_169.xtc','11577_trj_169.xtc','11578_trj_169.xtc'] +md_files = ['11427_dyn_151.psf', '11426_dyn_151.pdb', # MOR-apo + '11423_trj_151.xtc', '11424_trj_151.xtc', '11425_trj_151.xtc', + '11580_dyn_169.psf', '11579_dyn_169.pdb', # MOR-BU72 + '11576_trj_169.xtc', '11577_trj_169.xtc', '11578_trj_169.xtc'] # # Download all the files that do not exist yet for file in md_files: - if not os.path.exists(os.path.join(root_dir,file)): - download_from_gpcrmd(file,root_dir) + if not os.path.exists(os.path.join(root_dir, file)): + download_from_gpcrmd(file, root_dir) root_dir = './mor-data' # # # Simulation A @@ -42,23 +42,23 @@ out_name_a = "traj/condition-a" out_name_b = "traj/condition-b" -for subdir in ['traj','plots','vispdb','pca','clusters','results']: +for subdir in ['traj', 'plots', 'vispdb', 'pca', 'clusters', 'results']: if not os.path.exists(subdir): os.makedirs(subdir) # Extract the coordinates of the receptor from the trajectory extract_coordinates(ref_file_a, pdb_file_a, trj_file_a, out_name_a+"_receptor", sel_base_a) extract_coordinates(ref_file_b, pdb_file_b, trj_file_b, out_name_b+"_receptor", sel_base_b) - + # # # Extract the features from the beginning (start_frame) of the trajectory -start_frame=0 +start_frame=0 a_rec = get_structure_features(out_name_a+"_receptor.gro", - out_name_a+"_receptor.xtc", + out_name_a+"_receptor.xtc", start_frame) a_rec_feat, a_rec_data = a_rec b_rec = get_structure_features(out_name_b+"_receptor.gro", - out_name_b+"_receptor.xtc", + out_name_b+"_receptor.xtc", start_frame) b_rec_feat, b_rec_data = b_rec @@ -67,20 +67,20 @@ out_name_b = "condition-b" -# # Extract the multivariate torsion coordinates of each residue as a -# # timeseries from the trajectory and write into subdirectory -# # output = [[torsion 1 timeseries],[torsion 2 timeseries],...,[torsion n timeseries]] -sc_multivar_res_feat_a, sc_multivar_res_data_a = get_multivar_res_timeseries(a_rec_feat,a_rec_data,'sc-torsions',write=True,out_name=out_name_a) -sc_multivar_res_feat_b, sc_multivar_res_data_b = get_multivar_res_timeseries(b_rec_feat,b_rec_data,'sc-torsions',write=True,out_name=out_name_b) +# # Extract the multivariate torsion coordinates of each residue as a +# # timeseries from the trajectory and write into subdirectory +# # output = [[torsion 1 timeseries], [torsion 2 timeseries], ..., [torsion n timeseries]] +sc_multivar_res_feat_a, sc_multivar_res_data_a = get_multivar_res_timeseries(a_rec_feat, a_rec_data, 'sc-torsions', write=True, out_name=out_name_a) +sc_multivar_res_feat_b, sc_multivar_res_data_b = get_multivar_res_timeseries(b_rec_feat, b_rec_data, 'sc-torsions', write=True, out_name=out_name_b) discrete_states_ab = get_discrete_states(sc_multivar_res_data_a['sc-torsions'], sc_multivar_res_data_b['sc-torsions'], discretize='gaussian', pbc=True) -# # # We can calculate the State Specific Information (SSI) shared between the -# # # ensemble switch and the combined ensemble residue conformations. As the ensemble -# # # is a binary change, SSI can exist within the range [0,1] units=bits. -# # # 0 bits = no information, 1 bits = maximum information, i.e. you can predict the state of the ensemble with +# # # We can calculate the State Specific Information (SSI) shared between the +# # # ensemble switch and the combined ensemble residue conformations. As the ensemble +# # # is a binary change, SSI can exist within the range [0, 1] units=bits. +# # # 0 bits = no information, 1 bits = maximum information, i.e. you can predict the state of the ensemble with # # # certainty from the state of the residue. # # # Set write_plots = True to generate a folder with all the clustered states for each residue. data_names, data_ssi = ssi_ensemble_analysis(sc_multivar_res_feat_a['sc-torsions'], sc_multivar_res_feat_b['sc-torsions'], @@ -88,11 +88,11 @@ discrete_states_ab, verbose=True, write_plots=False) -# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # +# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # -# # # # Featurizing waters and calculating SSI +# # # # Featurizing waters and calculating SSI -# # # # First we preprocess the trajectories to extract coordinates for protein +# # # # First we preprocess the trajectories to extract coordinates for protein # # # # and waters. root_dir = './mor-data' # Simulation A @@ -114,7 +114,7 @@ out_name_a = "traj/cond-a_water" out_name_b = "traj/cond-b_water" -for subdir in ['traj','plots','vispdb','pca','clusters','results']: +for subdir in ['traj', 'plots', 'vispdb', 'pca', 'clusters', 'results']: if not os.path.exists(subdir): os.makedirs(subdir) @@ -122,12 +122,12 @@ extract_coordinates(ref_file_a, pdb_file_a, trj_file_a, out_name_a, sel_base_a) extract_coordinates(ref_file_b, pdb_file_b, trj_file_b, out_name_b, sel_base_b) -# # # Extract the coordinates of the ensemble a aligned to ensemble b -extract_aligned_coords(out_name_a+".gro", out_name_a+".xtc", +# # # Extract the coordinates of the ensemble a aligned to ensemble b +extract_aligned_coords(out_name_a+".gro", out_name_a+".xtc", out_name_b+".gro", out_name_b+".xtc") -# # Extract the combined density of the waters in both ensembles a and b -extract_combined_grid(out_name_a+".gro", "dens/cond-a_wateraligned.xtc", +# # Extract the combined density of the waters in both ensembles a and b +extract_combined_grid(out_name_a+".gro", "dens/cond-a_wateraligned.xtc", out_name_b+".gro", out_name_b+".xtc", atomgroup="OH2", write_grid_as="TIP3P", @@ -137,8 +137,8 @@ grid_combined = "dens/ab_grid_OH2_density.dx" # # Then we featurize the waters common to both simulations -# # We can do the same analysis for ions using the get_atom_features featurizer. -water_feat_a, water_data_a = get_water_features(structure_input = out_name_a+".gro", +# # We can do the same analysis for ions using the get_atom_features featurizer. +water_feat_a, water_data_a = get_water_features(structure_input = out_name_a+".gro", xtc_input = "dens/cond-a_wateraligned.xtc", top_waters = 2, atomgroup = "OH2", @@ -146,7 +146,7 @@ write = True, out_name = "cond_a") -water_feat_b, water_data_b = get_water_features(structure_input = out_name_b+".gro", +water_feat_b, water_data_b = get_water_features(structure_input = out_name_b+".gro", xtc_input = out_name_b+".xtc", top_waters = 2, atomgroup = "OH2", @@ -162,8 +162,8 @@ discretize='gaussian', pbc=True) # # # SSI shared between waters and the switch between ensemble conditions -data_names, data_ssi = ssi_ensemble_analysis(water_feat_a['WaterPocket_Distr'],water_feat_b['WaterPocket_Distr'], - water_data_a['WaterPocket_Distr'],water_data_b['WaterPocket_Distr'], +data_names, data_ssi = ssi_ensemble_analysis(water_feat_a['WaterPocket_Distr'], water_feat_b['WaterPocket_Distr'], + water_data_a['WaterPocket_Distr'], water_data_b['WaterPocket_Distr'], discrete_states_ab1, verbose=True) @@ -175,30 +175,30 @@ discretize='partition_values', pbc=False) -data_names, data_ssi = ssi_ensemble_analysis(water_feat_a['WaterPocket_OccupDistr'],water_feat_b['WaterPocket_OccupDistr'], - water_data_a['WaterPocket_OccupDistr'],water_data_b['WaterPocket_OccupDistr'], +data_names, data_ssi = ssi_ensemble_analysis(water_feat_a['WaterPocket_OccupDistr'], water_feat_b['WaterPocket_OccupDistr'], + water_data_a['WaterPocket_OccupDistr'], water_data_b['WaterPocket_OccupDistr'], discrete_states_ab2, pbc=False, verbose=True) # # # In this example we can see that the state of water 01 shares ~0.25 bits of -# # # information with the ensembles, but the occupancy of water 1 pocket shares ~0.07 bits, +# # # information with the ensembles, but the occupancy of water 1 pocket shares ~0.07 bits, # # # revealing that the polarisation of this water is more functionally important with respect # # # to what these ensembles are investigating. -# # # We can calculate the State Specific Information (SSI) shared between the +# # # We can calculate the State Specific Information (SSI) shared between the # # # water pockets across both ensembles. This quantity is no longer bound by 1 bit. -data_names, data_ssi = ssi_feature_analysis(water_feat_a['WaterPocket_Distr'],water_feat_b['WaterPocket_Distr'], - water_data_a['WaterPocket_Distr'],water_data_b['WaterPocket_Distr'], +data_names, data_ssi = ssi_feature_analysis(water_feat_a['WaterPocket_Distr'], water_feat_b['WaterPocket_Distr'], + water_data_a['WaterPocket_Distr'], water_data_b['WaterPocket_Distr'], discrete_states_ab1, verbose=True) # # # The ssi_feature_analysis() tells us that these two water pockets are conformationally to some extent. # # # An equivalent interpretation of co-SSI is how much the switch between ensembles -# # # is involved in strengthening (positive co-SSI) / weakening (negative co-SSI) the conformational coupling between two features. -feat_names, data_ssi, data_cossi = cossi_featens_analysis(water_feat_a['WaterPocket_Distr'],water_feat_b['WaterPocket_Distr'], - water_feat_a['WaterPocket_Distr'],water_feat_b['WaterPocket_Distr'], - water_data_a['WaterPocket_Distr'],water_data_b['WaterPocket_Distr'], - water_data_a['WaterPocket_Distr'],water_data_b['WaterPocket_Distr'], +# # # is involved in strengthening (positive co-SSI) / weakening (negative co-SSI) the conformational coupling between two features. +feat_names, data_ssi, data_cossi = cossi_featens_analysis(water_feat_a['WaterPocket_Distr'], water_feat_b['WaterPocket_Distr'], + water_feat_a['WaterPocket_Distr'], water_feat_b['WaterPocket_Distr'], + water_data_a['WaterPocket_Distr'], water_data_b['WaterPocket_Distr'], + water_data_a['WaterPocket_Distr'], water_data_b['WaterPocket_Distr'], discrete_states_ab1, discrete_states_ab1, verbose=True) diff --git a/tutorial/PENSA_Tutorial_density_featurizer.py b/tutorial/PENSA_Tutorial_density_featurizer.py index 4533ce0b..957c0cab 100755 --- a/tutorial/PENSA_Tutorial_density_featurizer.py +++ b/tutorial/PENSA_Tutorial_density_featurizer.py @@ -16,18 +16,18 @@ """ # # # Get the water pocket data for the top 3 most probable sites (top_waters = 3). -# # # Orientation of the waters (spherical coordinates [radians]) is a timeseries distribution. +# # # Orientation of the waters (spherical coordinates [radians]) is a timeseries distribution. # # # When water is not present at the site, the orientation is recorded as 10000.0 to represent an empty state. # # # Visualise the pocket occupancies on the reference structure in a pdb file (write=True) with occupation frequencies # # # saved as b_factors. If write=True, you must specify the water model for writing out the grid. # # # options include: -# SPC +# SPC # TIP3P -# TIP4P -# water +# TIP4P +# water struc = "mor-data/11426_dyn_151.pdb" xtc = "mor-data/11423_trj_151.xtc" -water_feat, water_data = get_water_features(structure_input = struc, +water_feat, water_data = get_water_features(structure_input = struc, xtc_input = xtc, top_waters = 1, atomgroup = "OH2", @@ -41,7 +41,7 @@ xtc = "mor-data/11423_trj_151.xtc" # # # Here we locate the sodium site which has the highest probability # # # The density grid is written (write=True) using the default density conversion "Angstrom^{-3}" in MDAnalysis -atom_feat, atom_data = get_atom_features(structure_input = struc, +atom_feat, atom_data = get_atom_features(structure_input = struc, xtc_input = xtc, top_atoms = 1, atomgroup = "SOD", @@ -54,7 +54,7 @@ struc = "mor-data/11426_dyn_151.pdb" xtc = "mor-data/11423_trj_151.xtc" grid = "dens/11426_dyn_151OH2_density.dx" -water_feat, water_data = get_water_features(structure_input = struc, +water_feat, water_data = get_water_features(structure_input = struc, xtc_input = xtc, top_waters = 5, atomgroup = "OH2", diff --git a/tutorial/PENSA_Tutorial_hbond_featurizer.py b/tutorial/PENSA_Tutorial_hbond_featurizer.py new file mode 100644 index 00000000..be0ce820 --- /dev/null +++ b/tutorial/PENSA_Tutorial_hbond_featurizer.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Wed Mar 8 13:54:24 2023 + +@author: neil +""" + +from pensa import * + + +# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # + +# # # # Featurizing water cavity hydrogen bonds + +root_dir = './mor-data' + +ref_file_a = root_dir+'/11427_dyn_151.psf' +pdb_file_a = root_dir+'/11426_dyn_151.pdb' +trj_file_a = root_dir+'/11423_trj_151.xtc' + +names, data = get_cavity_bonds(ref_file_a, trj_file_a, + atomgroups = ['OH2', 'H1', 'H2'], + site_IDs = [1, 2], + grid_input=None, + write=True, + write_grid_as='TIP3P', + out_name='11423_trj_169') + + +# # # # Featurizing ligand-protein hydrogen bonds +ref_file_a = root_dir+'/11580_dyn_169.psf' +pdb_file_a = root_dir+'/11579_dyn_169.pdb' +trj_file_a = root_dir+'/11578_trj_169.xtc' + +names, data = get_h_bonds(ref_file_a, trj_file_a, + fixed_group = 'resname 4VO', + dyn_group='protein', + write=True, + out_name='4VO_hbonds') + + + +