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2016-09-27 09:30:03 +02:00
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autocrlf=input
*.sh text eol=lf

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build/
bin/
.gradle/
.settings/
.project
.classpath
.idea
*.iml
*.ipr
*.iws
*.class
distro/bin/
distro/test_output/
logs/*
*.log
/local*
!*.pdb
!releases
!lib/*

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# P2RANK #
Ligand-binding site prediction.
Requirements
============================================================================================
* Java 1.8 or newer for execution
* PyMOL 1.7.x for viewing visualizations
Example commands (can be executed here in the installation directory)
============================================================================================
#
# Print help:
#
prank help
#
# Ligand binding site prediction (P2RANK algorithm):
#
prank predict test.ds # run on whole dataset (list of pdb files)
prank predict -f test_data/liganated/1aaxa.pdb # run on individual pdb file
prank predict test.ds -o output_here # explicitly specify output directory
prank predict -threads 8 test.ds # specify no. of working threads for parallel processing
prank predict -c predict2.groovy test.ds # specify configuration file (predict2.groovy uses different
prediction model and combination of parameters)
#
# Evaluate model for pocket prediction:
#
prank eval-predict test.ds
prank eval-predict -f test_data/liganated/1aaxa.pdb
#
# Prediction output notes:
#
# For each file in the dataset program produces a CSV file in the output directory named
# <pdb_file_name>_predictions.csv, which contains an ordered list of predicted pockets, their scores, coordinates
# of their centroids and list of PDBSerials of adjacent amino acids and solvent exposed atoms.
#
# If coordinates connolly points that belong to individual pockets are needed they can be found
# in viualisations/data/<pdb_file_name>_points.pdb. There "Residue sequence number" (23-26) of HETATM record
# cocrresponds to the rank of corresponding pocket (points with value 0 do not belong to any pocket).
#
#
# Rescore pocket detected by other methods (PRANK algorithm):
#
prank rescore test_data/fpocket.ds
prank rescore fpocket.ds # test_data/ is default 'dataset_base_dir'
prank rescore fpocket.ds -o output_dir # test_output/ is default 'output_base_dir'
#
# Override default params with custom config file:
#
prank rescore -c config/example.groovy test_data/fpocket.ds
prank rescore -c example.groovy fpocket.ds
#
# It is also possible to override default params on a command line with their full name:
# (to see complete list of params look into config/default.groovy)
#
prank rescore -seed 151 -threads 8 test_data/fpocket.ds
prank rescore -c example.groovy -seed 151 -threads 8 test_data/fpocket.ds
#
# Evaluate model for pocket rescoring:
#
prank eval-rescore fpocket-pairs.ds
prank eval-rescore -m model/default.model fpocket-pairs.ds
prank eval-rescore -m default.model fpocket-pairs.ds
prank eval-rescore -m other.model fpocket-pairs.ds
prank eval-rescore -m other.model fpocket-pairs.ds -o output_dir

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apply plugin: 'groovy'
apply plugin: 'java'
apply plugin: 'idea'
group = 'cz.siret'
version = '2.0_RC1'
description = 'Ligand binding site prediction based on machine learning.'
allprojects {
apply plugin: 'java'
sourceCompatibility = 1.8
targetCompatibility = 1.8
}
repositories {
jcenter()
mavenCentral()
mavenLocal()
maven {
url = "http://www.biojava.org/download/maven/"
}
maven {
url = "https://maven.ch.cam.ac.uk/"
}
flatDir(dirs: 'lib')
}
sourceSets {
main {
resources {
exclude 'scripts/out/*'
exclude 'models/*'
}
}
}
processResources {
filter org.apache.tools.ant.filters.ReplaceTokens, tokens: [
"project_version": project.version
]
}
task(console, dependsOn: 'classes', type: JavaExec) {
main = 'groovy.ui.Console'
classpath = sourceSets.test.runtimeClasspath
}
task copyDependenciesToDist( type: Copy ) {
into "$buildDir/../distro/bin/lib"
from configurations.runtime
}
task copyBinaryToDist( type: Copy ) {
dependsOn jar
into "$buildDir/../distro/bin"
from "$buildDir/bin"
include "*.jar"
}
assemble {
dependsOn processResources
dependsOn copyBinaryToDist
dependsOn copyDependenciesToDist
}
jar {
archiveName = "p2rank.jar"
destinationDir = file("build/bin")
manifest {
attributes 'Main-Class': 'cz.siret.p2rank.program.Main'
}
}
clean {
delete "$buildDir/../distro/bin/lib"
}
dependencies {
compile 'org.codehaus.groovy:groovy-all:2.4.7'
compile 'org.codehaus.gpars:gpars:1.2.1'
compile "org.apache.commons:commons-lang3:3.4"
compile "com.google.guava:guava:19.0"
compile 'org.slf4j:slf4j-api:1.7.21'
compile 'org.apache.logging.log4j:log4j-slf4j-impl:2.5'
compile 'org.biojava:biojava-core:4.2.4'
compile 'org.biojava:biojava-alignment:4.2.4'
compile 'org.biojava:biojava-structure:4.2.4-rdk1'
compile 'org.openscience.cdk:cdk-qsarmolecular:1.5.13' // for NumericalSurface class
compile 'org.openscience.cdk:cdk-data:1.5.13' // for Atom class
compile 'nz.ac.waikato.cms.weka:weka-dev:3.9.0'
compile files('lib/biojava-structure-4.2.4-rdk1.jar') // customized fork for pocket-rank
compile fileTree(dir: 'lib', include: '*.jar')
testCompile 'junit:junit:4.12'
}

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#!/bin/bash
MSG="$1"
if [[ -z "$1" ]]; then
MSG="update" # default message
fi
git commit -m "$MSG"

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import cz.siret.prank.features.weight.WeightFun
import cz.siret.prank.program.params.Params
(params as Params).with {
/**
* Number of computing threads
*/
threads = Runtime.getRuntime().availableProcessors() + 1
/**
* define this if you want dataset program parameters to be evaluated relative to this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
dataset_base_dir = "./test_data"
/**
* all output of the prorgam will be stored in subdirectores of this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
output_base_dir = "./test_output"
/**
* default model
* (set path relative to install_dir/models/)
*/
model = "p2rank_a.model"
/**
* produce pymol visualisations
*/
visualizations = true
/**
* copy all protein pdb files to visualization folder (making visualizations portable)
*/
vis_copy_proteins = true
/**
* stop processing a datsaset on the first unrecoverable error with a dataset item
*/
fail_fast = false
delete_models = true
delete_vectors = true
cache_datasets = false
predictions = true
out_prefix_date = false
log_cases = false
max_train_instances = 0
classifier="FastRandomForest"
rf_trees = 100
seed = 42
loop = 10
use_volsite_features = true
atom_table_features = ["apRawValids","apRawInvalids","atomicHydrophobicity"]
extra_features = ["protrusion","bfactor"]
residue_table_features = []
protrusion_radius = 10
weight_function = WeightFun.Option.INV
// optimized values
pred_point_threshold = 0.35
pred_clustering_dist = 3
neighbourhood_radius = 6
positive_point_ligand_distance = 2.6
train_pockets = 9
surface_additional_cutoff = 2.5
}

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import cz.siret.prank.features.weight.WeightFun
import cz.siret.prank.program.params.Params
(params as Params).with {
/**
* define this if you want dataset program parameters to be evaluated relative to this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
dataset_base_dir = "./test_data"
/**
* all output of the prorgam will be stored in subdirectores of this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
output_base_dir = "./test_output"
/**
* default model
* (set path relative to install_dir/models/)
*/
model = "default.model"
/**
* Random seed
*/
seed = 42
parallel = true
/**
* Number of computing threads
*/
threads = Runtime.getRuntime().availableProcessors() + 1
/**
* Number of folds to work on simultaneously
*/
crossval_threads = 1
/**
* defines witch atoms around the ligand are considered to be part of the pocket
* ligands with longer min. contact distance are considered irrelevant
*/
ligand_protein_contact_distance = 4
//== FAETURES
/**
* include volsite pharmacophore properties
*/
use_volsite_features = true
extra_features = ["protrusion","bfactor"]
atom_table_features = ["ap5sasaValids","ap5sasaInvalids"] // "apRawValids","apRawInvalids","atomicHydrophobicity"
atom_table_feat_pow = 2
/**
* dummy param to preserve behaviour of older versions
*/
atom_table_feat_keep_sgn = false
residue_table_features = [] // ['aa5fact1','aa5fact2','aa5fact3','aa5fact4','aa5fact5']
protrusion_radius = 10
//== CLASSIFIERS ===================
/**
* see ClassifierOption
*/
classifier = "FastRandomForest"
meta_classifier_iterations = 5
/**
* works only with classifier "CostSensitive_RF"
*/
false_positive_cost = 2
//=== Random Forests =================
/**
* RandomForest trees
*/
rf_trees = 100
/**
* RandomForest depth limit, 0=unlimited
*/
rf_depth = 0
/**
* RandomForest feature subset size for one tree, 0=default(sqrt)
*/
rf_features = 0
/**
* number of threads used in RandomForest training (0=use value of threads param)
*/
rf_threads = 0
/**
* cutoff for joining ligand atom groups into one ligand
*/
ligand_clustering_distance = 1.7 // covalent bond length
/**
* cutoff around ligand that defines positives
*/
positive_point_ligand_distance = 2.5
/**
* points between [positive_point_ligand_distance,neutral_point_margin] will be left out form training
*/
neutral_points_margin = 5.5
mask_unknown_residues = true
/**
* chem. properties representation neighbourhood radius in A
*/
neighbourhood_radius = 8
/**
* HETATM groups that are considered cofactor and ignored
*/
ignore_het_groups = ["HOH","DOD","WAT","NAG","MAN","UNK","GLC","ABA","MPD","GOL","SO4","PO4"] as Set
/**
* positive podefining ligand types acceped values: "relevant", "ignored", "small", "distant"
*/
positive_def_ligtypes = ["relevant"]
/**
* min. heavy atom count for ligand, other ligands ignored
*/
min_ligand_atoms = 5
point_sampler = "SurfacePointSampler"
/**
* multiplier for random posampling
*/
sampling_multiplier = 3
/**
* solvent radius for Connolly surface
*/
solvent_radius = 1.6
/**
* Connolly potessellation (~density) used in pradiction step
*/
tessellation = 2
/**
* Connolly potessellation (~density) used in training step
*/
train_tessellation = 2
// for grid and random sampling
point_min_distfrom_protein = 2.5
point_max_distfrom_pocket = 4.5
/* for GridPointSampler */
grid_cell_edge = 2
/**
* Restrict training set size, 0=unlimited
*/
max_train_instances = 0
weight_power = 2
weight_sigma = 2.2
weight_dist_param = 4.5
weight_function = WeightFun.Option.INV
deep_surrounding = false
/** calculate feature vectors from smooth atom feature representation
* (instead of directly from atom properties)
*/
smooth_representation = false
smoothing_radius = 4.5
average_feat_vectors = false
avg_pow = 1
point_score_pow = 2
delete_models = false
delete_vectors = true
/**
* number of random seed iterations
*/
loop = 1
/**
* keep datasets (structures and Connolly points) in memory between crossval/seedloop iterations
*/
cache_datasets = false
/**
* calculate feature importance
* available only for some classifiers
*/
feature_importances = false
/**
* produce pymol visualisations
*/
visualizations = true
/**
* visualize all surface points (not just inner pocket points)
*/
vis_all_surface = false
/**
* copy all protein pdb files to visualization folder (making visualizations portable)
*/
vis_copy_proteins = true
/**
* use sctrictly inner pocket points or more wider pocket neighbourhood
*/
strict_inner_points = false
/**
* crossvalidation folds
*/
folds = 5
/**
* collect evaluations for top [n+0, n+1,...] pockets (n is true pocket count)
*/
eval_tolerances = [0,1,2,4,10,99]
/**
* make own prank pocket predictions (P2RANK)
*/
predictions = false
/**
* minimum ligandability score for Connolly poto be considered ligandable
*/
pred_point_threshold = 0.4
/**
* minimum cluster size (of ligandable points) for initial clustering
*/
pred_min_cluster_size = 3
/**
* clustering distance for ligandable clusters for second phase clustering
*/
pred_clustering_dist = 5
/**
* distance to extend clusters around hotspots
*/
pred_surrounding = 3.5
/**
* cuttoff distance of protein surface atoms considered as part of the pocket
*/
pred_protein_surface_cutoff = 3.5
/**
* Prefix output directory with date and time
*/
out_prefix_date = false
/**
*
*/
out_subdir = null
/**
* balance Connolly poscore weight by density
*/
balance_density = false
balance_density_radius = 2
/**
* output detailed tables for all proteins, ligands and pockets
*/
log_cases = false
/**
* cutoff for protein exposed atoms calculation (distance from connolly surface is solv.radius. + surf_cutoff)
*/
surface_additional_cutoff = 1.8
/**
* take negative points from all of the protein's surface (not just decoy pockets)
*/
train_all_surface = false
/**
* if train_all_surface=true cutoff atound ligand atoms to select negatives, 0=all
*/
train_lig_cutoff = 0
/**
* n, use only top-n pockets to select training instances, 0=all
*/
train_pockets = 0
/**
* clear secondary caches (protein surfaces etc.) when iterating params
*/
clear_sec_caches = true
/**
* clear primary caches (protein structures) when iterating params
*/
clear_prim_caches = false
/**
* acceptable distance between ligand center and closest protein atom for relevant ligands
*/
ligc_prot_dist = 5.5
rescorer = "WekaSumRescorer"
plb_rescorer_atomic = false
/**
* stop processing the datsaset on the first unrecoverable error with a dataset item
*/
fail_fast = false
}

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import cz.siret.prank.program.params.Params
/**
* Parameters useful in training phase.
*/
(params as Params).with {
/**
* define this if you want dataset program parameters to be evaluated relative to this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
dataset_base_dir = "../../pocket-rank-data/datasets"
/**
* all output of the prorgam will be stored in subdirectores of this directory
* (set absolute path or path relative to install dir, null defaults to working dir)
*/
output_base_dir = "../../pocket-rank-results"
/**
* produce pymol visualisations
*/
visualizations = false
/**
* stop processing a datsaset on the first unrecoverable error with a dataset item
*/
fail_fast = true
delete_models = false
delete_vectors = false
/**
* keep datasets (structures and Connolly points) in memory between crossval/seedloop iterations
*/
cache_datasets = true
log_cases = true
}

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import cz.siret.prank.program.params.Params
/**
* to override default params configuration (stored in default.groovy)
* run program with
*
* prank.sh -c example.groovy ...
*
*/
(params as Params).with {
seed = 23
threads = 2
/**
* produce pymol visualisations
*/
visualizations = true
/**
* copy all protein pdb files to visualization folder (making visualizations portable)
*/
vis_copy_proteins = true
}

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Directory with pre-trained classiers.
Prank looks here for model specified by (-model/-m) parameter.
Model should be used in combination with the parameters or config file that was used to train it.
The feature extraction has to be executed with the same parameters.
dafault.model ... for PRANK (rescoring), trained on bench-fpocket.ds dataset with config default.groovy
p2rank_a.model ... for P2RANK (predictions), trained on bench-fpocket.ds dataset with config default-predict.groovy
norfolk.model ... for P2RANK (predictions), trained on bench-fpocket.ds dataset with config

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#!/bin/bash
#
# Set maximum memory for JVM heap
#
export JAVA_OPTS="$JAVA_OPTS -Xmx2048m"
#
# Set this to change the Java installation that will be used to run the program:
#
#JAVA_HOME="/opt/java8"
# -XX:+UseConcMarkSweepGC
# -XX:+UseG1GC
export JAVA_OPTS="$JAVA_OPTS -XX:+CMSClassUnloadingEnabled -XX:+UseConcMarkSweepGC"
UNAME=`uname -a`
if [[ "$UNAME" = MINGW* ]] ; then
PATH_SEPARATOR=';' # for win
else
PATH_SEPARATOR=':' # for unix
fi
THIS_SCRIPT_DIR_REL_PATH=`dirname "${BASH_SOURCE[0]}"`
export POCKET_RANK_BASE_DIR="$THIS_SCRIPT_DIR_REL_PATH"
CLASSPATH="${POCKET_RANK_BASE_DIR}/bin/p2rank.jar${PATH_SEPARATOR}${POCKET_RANK_BASE_DIR}/bin/lib/*"
# Determine the Java command to use to start the JVM.
if [ -n "$JAVA_HOME" ] ; then
JAVACMD="$JAVA_HOME/bin/java"
else
JAVACMD="java"
fi
"$JAVACMD" $JAVA_OPTS -cp "${CLASSPATH}" cz.siret.prank.program.Main "$@"

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@echo off
rem
rem Set maximum memory for JVM heap
rem
set "JAVA_OPTS= -Xmx2048m"
rem
rem Set this to change the Java installation that will be used to run the program:
rem
rem set "JAVA_HOME=c:\java8"
set "JAVA_OPTS=%JAVA_OPTS% -XX:+CMSClassUnloadingEnabled -XX:+UseConcMarkSweepGC"
set "PRANK_BASE_DIR=%~dp0%"
set "CLASSPATH=%PRANK_BASE_DIR%/bin/p2rank.jar;%PRANK_BASE_DIR%/bin/lib/*"
"%JAVA_HOME%\bin\java.exe" %JAVA_OPTS% -cp "%CLASSPATH%" cz.siret.prank.program.Main %*

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Requirements
============================================================================================
* Java 1.8 or newer for execution
* PyMOL 1.7.x for viewing visualizations
Example commands (can be executed here in the installation directory)
============================================================================================
#
# Print help:
#
prank help
#
# Ligand binding site prediction (P2RANK algorithm):
#
prank predict test.ds # run on whole dataset (list of pdb files)
prank predict -f test_data/liganated/1aaxa.pdb # run on individual pdb file
prank predict test.ds -o output_here # explicitly specify output directory
prank predict -threads 8 test.ds # specify no. of working threads for parallel processing
prank predict -c predict2.groovy test.ds # specify configuration file (predict2.groovy uses different
prediction model and combination of parameters)
#
# Evaluate model for pocket prediction:
#
prank eval-predict test.ds
prank eval-predict -f test_data/liganated/1aaxa.pdb
#
# Prediction output notes:
#
# For each file in the dataset program produces a CSV file in the output directory named
# <pdb_file_name>_predictions.csv, which contains an ordered list of predicted pockets, their scores, coordinates
# of their centroids and list of PDBSerials of adjacent amino acids and solvent exposed atoms.
#
# If coordinates connolly points that belong to individual pockets are needed they can be found
# in viualisations/data/<pdb_file_name>_points.pdb. There "Residue sequence number" (23-26) of HETATM record
# cocrresponds to the rank of corresponding pocket (points with value 0 do not belong to any pocket).
#
#
# Rescore pocket detected by other methods (PRANK algorithm):
#
prank rescore test_data/fpocket.ds
prank rescore fpocket.ds # test_data/ is default 'dataset_base_dir'
prank rescore fpocket.ds -o output_dir # test_output/ is default 'output_base_dir'
#
# Override default params with custom config file:
#
prank rescore -c config/example.groovy test_data/fpocket.ds
prank rescore -c example.groovy fpocket.ds
#
# It is also possible to override default params on a command line with their full name:
# (to see complete list of params look into config/default.groovy)
#
prank rescore -seed 151 -threads 8 test_data/fpocket.ds
prank rescore -c example.groovy -seed 151 -threads 8 test_data/fpocket.ds
#
# Evaluate model for pocket rescoring:
#
prank eval-rescore fpocket-pairs.ds
prank eval-rescore -m model/default.model fpocket-pairs.ds
prank eval-rescore -m default.model fpocket-pairs.ds
prank eval-rescore -m other.model fpocket-pairs.ds
prank eval-rescore -m other.model fpocket-pairs.ds -o output_dir

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# training/evaluating dataset
PARAM.METHOD=concavity
# uncomment if ligands are separated with TER record:
PARAM.LIGANDS_SEPARATED_BY_TER=true
# pocket-prediction-output-pdb liganated-protein-pdb
concavity/1a82a.pdb/1a82a_concavity_pocket.pdb liganated/1a82a.pdb
concavity/1aaxa.pdb/1aaxa_concavity_pocket.pdb liganated/1aaxa.pdb
concavity/1nlua.pdb/1nlua_concavity_pocket.pdb liganated/1nlua.pdb
concavity/1t7qa.pdb/1t7qa_concavity_pocket.pdb liganated/1t7qa.pdb
concavity/2ck3b.pdb/2ck3b_concavity_pocket.pdb liganated/2ck3b.pdb

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# dataset for rescoring
PARAM.METHOD=concavity
# uncomment if ligands are separated with TER record:
PARAM.LIGANDS_SEPARATED_BY_TER=true
# pocket-prediction-output-pdb
concavity/1a82a.pdb/1a82a_concavity_pocket.pdb
concavity/1aaxa.pdb/1aaxa_concavity_pocket.pdb
concavity/1nlua.pdb/1nlua_concavity_pocket.pdb
concavity/1t7qa.pdb/1t7qa_concavity_pocket.pdb
concavity/2ck3b.pdb/2ck3b_concavity_pocket.pdb

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# 1a82a_A_concavity.scores
# concavity -v -cavity_rank_method 1 -print_grid_pdb 1 ../../1a82a.pdb concavity
1 S 0
2 K 1.77634e-08
3 R 3.10894e-07
4 Y 0.000142609
5 F 0.0043715
6 V 0.0113965
7 T 0.00974067
8 G 0.0141837
9 T 0.00781834
10 D 0.049823
11 T 0.145533
12 E 0.174929
13 V 0.09238
14 G 0.105229
15 K 0.101285
16 T 0.118286
17 V 0.1021
18 A 0.0362743
19 S 0.0147914
20 C 0.0142557
21 A 0.00451393
22 L 0.00112593
23 L 0.000852265
24 Q 0.00129733
25 A 3.02421e-05
26 A 2.57978e-06
27 K 1.30215e-07
28 A 1.49687e-07
29 A 0
30 G 0
31 Y 2.50613e-11
32 R 2.08122e-10
33 T 1.22793e-06
34 A 4.59779e-05
35 G 0.000572634
36 Y 0.00419732
37 K 0.110177
38 P 0.00687208
39 V 0.0483808
40 A 0.0580563
41 S 0.121241
42 G 0.0668541
43 S 0.0310763
44 E 0.0171875
45 K 0.000561168
46 T 0.000106654
47 P 0
48 E 0
49 G 3.80521e-05
50 L 0.00110225
51 R 0.00926884
52 N 0.0825196
53 S 0.0829582
54 D 0.150967
55 A 0.0300826
56 L 0.00969654
57 A 0.0227682
58 L 0.0106351
59 Q 0.00114982
60 R 0.00482683
61 N 0.00262424
62 S 4.43463e-05
63 S 2.1411e-07
64 L 0
65 Q 0
66 L 1.23223e-06
67 D 0
68 Y 0.00591137
69 A 1.1952e-05
70 T 3.56796e-05
71 V 0.00156836
72 N 0.00955267
73 P 0.000688699
74 Y 0.0103946
75 T 0.00701094
76 F 0.0231977
77 A 0.0176104
78 E 0.0377505
79 P 0.0621509
80 T 0.0725221
81 S 0.0462876
82 P 0.054393
83 H 0.01162
84 I 0.00585451
85 I 0.01448
86 S 0.00281041
87 A 0.00045588
88 Q 0.000107267
89 E 0.00074678
90 G 1.28765e-05
91 R 0.000263606
92 P 0.00010729
93 I 0.00533361
94 E 8.19266e-05
95 S 8.91514e-06
96 L 0
97 V 1.10025e-05
98 M 0.00143007
99 S 3.90307e-06
100 A 7.62915e-08
101 G 3.65178e-06
102 L 6.02138e-06
103 R 2.81479e-08
104 A 0
105 L 2.10938e-05
106 E 4.63696e-09
107 Q 0
108 Q 0
109 A 0
110 D 0
111 W 2.09439e-05
112 V 1.84028e-05
113 L 0.002525
114 V 0.00348387
115 E 0.102995
116 G 0.063288
117 A 0.0881212
118 G 0.109038
119 G 0.0394491
120 W 0.00667933
121 F 0.00556855
122 T 0.042787
123 P 0.0137251
124 L 0.0101763
125 S 0.00113843
126 D 0.000161798
127 T 3.21845e-05
128 F 0.000754468
129 T 0.001015
130 F 0.0188291
131 A 0.000733482
132 D 7.85054e-06
133 W 0.000297518
134 V 0.000282804
135 T 0
136 Q 0
137 E 0
138 Q 0
139 L 1.2175e-05
140 P 1.62054e-06
141 V 9.39948e-05
142 I 0.000994947
143 L 0.00127869
144 V 0.0209334
145 V 0.0115688
146 G 0.0222819
147 V 0.0340188
148 K 0.0248404
149 L 0.0184319
150 G 0.00592959
151 C 0.00975397
152 I 0.00345692
153 N 0.000520084
154 H 0.000801322
155 A 0.000274166
156 M 4.77349e-05
157 L 8.10586e-06
158 T 0.000382288
159 A 3.48425e-06
160 Q 2.47545e-08
161 V 1.05818e-06
162 I 2.33359e-05
163 Q 0
164 H 0
165 A 0
166 G 0
167 L 0
168 T 0
169 L 1.54039e-06
170 A 0
171 G 2.03646e-05
172 W 0.00116993
173 V 0.00451482
174 A 0.00997677
175 N 0.0785771
176 D 0.0614776
177 V 0.071726
178 T 0.0471525
179 P 0.0241582
180 P 0.0184137
181 G 0.0244595
182 K 0.0167854
183 R 0.0198859
184 H 0.0259475
185 A 0.00999616
186 E 0.00558174
187 Y 0.0179718
188 M 0.00690447
189 T 0.00163796
190 T 0.00133914
191 L 0.00529356
192 T 0.000225524
193 R 3.96829e-05
194 M 3.31103e-05
195 I 0.000109904
196 P 0
197 A 0
198 P 2.47991e-07
199 L 0.000297063
200 L 4.6619e-05
201 G 0.00113373
202 E 0.00961935
203 I 0.0293138
204 P 0.0381331
205 W 0.0470497
206 L 0.0526138
207 A 0.0369991
208 E 0.0200466
209 N 0.0227796
210 P 0.0787707
211 E 0.104152
212 N 0.00984594
213 A 0.00791054
214 A 0.00126196
215 T 0.00994965
216 G 0.000553831
217 K 0.000223754
218 Y 0.00296198
219 I 0.000765106
220 N 1.12739e-05
221 L 8.55222e-07
222 A 0
223 L 3.24004e-09
224 L 6.91276e-07

118811
distro/test_data/concavity/1a82a.pdb/1a82a_concavity.dx Normal file
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File diff suppressed because it is too large Load Diff

31
distro/test_data/concavity/1a82a.pdb/1a82a_concavity.pml Normal file
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@@ -0,0 +1,31 @@
load 1a82a_concavity_residue.pdb
bg white
set ray_shadow=0
set depth_cue=0
set ray_trace_fog=0
hide everything
remove resn hoh
select backbone, name c+n+o+ca and !het
deselect
select prot, !het
deselect
cmd.spectrum('b', 'blue_white_red', selection='prot')
color yellow, het
show sticks, het
show spheres, backbone
load 1a82a_concavity.dx, grid_map
isomesh grid_mesh, grid_map, 0.0
color green, grid_mesh
orient
zoom grid_mesh
#ray 1200, 1200
#png 1a82a_concavity.png

622
distro/test_data/concavity/1a82a.pdb/1a82a_concavity_pocket.pdb Normal file
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@@ -0,0 +1,622 @@
HETATM 0 H POC 1 0 11.845 21.129 -7.415 0.50 0.50
HETATM 1 H POC 1 0 11.845 21.129 -6.416 0.50 0.50
HETATM 2 H POC 1 0 11.845 21.129 -5.418 0.50 0.50
HETATM 3 H POC 1 0 11.845 21.129 -4.420 0.50 0.50
HETATM 4 H POC 1 0 11.845 21.129 -3.421 0.50 0.50
HETATM 5 H POC 1 0 11.845 21.129 -2.423 0.50 0.50
HETATM 6 H POC 1 0 11.845 20.130 -2.423 0.50 0.50
HETATM 7 H POC 1 0 11.845 20.130 -1.425 0.50 0.50
HETATM 8 H POC 1 0 11.845 20.130 -0.427 0.50 0.50
HETATM 9 H POC 1 0 11.845 20.130 0.572 0.50 0.50
HETATM 10 H POC 1 0 12.844 20.130 0.572 0.50 0.50
HETATM 11 H POC 1 0 12.844 20.130 1.570 0.50 0.50
HETATM 12 H POC 1 0 12.844 21.129 0.572 0.50 0.50
HETATM 13 H POC 1 0 12.844 21.129 -0.427 0.50 0.50
HETATM 14 H POC 1 0 12.844 21.129 -1.425 0.50 0.50
HETATM 15 H POC 1 0 13.842 21.129 -1.425 0.50 0.50
HETATM 16 H POC 1 0 13.842 21.129 -2.423 0.50 0.50
HETATM 17 H POC 1 0 13.842 21.129 -3.421 0.50 0.50
HETATM 18 H POC 1 0 13.842 21.129 -4.420 0.50 0.50
HETATM 19 H POC 1 0 13.842 21.129 -5.418 0.50 0.50
HETATM 20 H POC 1 0 13.842 22.127 -5.418 0.50 0.50
HETATM 21 H POC 1 0 12.844 22.127 -5.418 0.50 0.50
HETATM 22 H POC 1 0 12.844 22.127 -4.420 0.50 0.50
HETATM 23 H POC 1 0 12.844 22.127 -3.421 0.50 0.50
HETATM 24 H POC 1 0 12.844 23.125 -4.420 0.50 0.50
HETATM 25 H POC 1 0 11.845 23.125 -4.420 0.50 0.50
HETATM 26 H POC 1 0 11.845 23.125 -5.418 0.50 0.50
HETATM 27 H POC 1 0 11.845 23.125 -6.416 0.50 0.50
HETATM 28 H POC 1 0 10.847 23.125 -6.416 0.50 0.50
HETATM 29 H POC 1 0 10.847 22.127 -6.416 0.50 0.50
HETATM 30 H POC 1 0 10.847 22.127 -5.418 0.50 0.50
HETATM 31 H POC 1 0 10.847 22.127 -4.420 0.50 0.50
HETATM 32 H POC 1 0 9.849 22.127 -5.418 0.50 0.50
HETATM 33 H POC 1 0 10.847 22.127 -7.415 0.50 0.50
HETATM 34 H POC 1 0 9.849 22.127 -6.416 0.50 0.50
HETATM 35 H POC 1 0 10.847 23.125 -5.418 0.50 0.50
HETATM 36 H POC 1 0 12.844 22.127 -6.416 0.50 0.50
HETATM 37 H POC 1 0 12.844 23.125 -5.418 0.50 0.50
HETATM 38 H POC 1 0 13.842 20.130 -5.418 0.50 0.50
HETATM 39 H POC 1 0 12.844 20.130 -5.418 0.50 0.50
HETATM 40 H POC 1 0 12.844 20.130 -4.420 0.50 0.50
HETATM 41 H POC 1 0 12.844 20.130 -3.421 0.50 0.50
HETATM 42 H POC 1 0 12.844 19.132 -3.421 0.50 0.50
HETATM 43 H POC 1 0 12.844 19.132 -2.423 0.50 0.50
HETATM 44 H POC 1 0 12.844 19.132 -1.425 0.50 0.50
HETATM 45 H POC 1 0 12.844 19.132 -0.427 0.50 0.50
HETATM 46 H POC 1 0 12.844 18.134 -0.427 0.50 0.50
HETATM 47 H POC 1 0 13.842 18.134 -0.427 0.50 0.50
HETATM 48 H POC 1 0 13.842 18.134 -1.425 0.50 0.50
HETATM 49 H POC 1 0 13.842 18.134 -2.423 0.50 0.50
HETATM 50 H POC 1 0 13.842 19.132 -0.427 0.50 0.50
HETATM 51 H POC 1 0 13.842 19.132 0.572 0.50 0.50
HETATM 52 H POC 1 0 13.842 20.130 -0.427 0.50 0.50
HETATM 53 H POC 1 0 14.840 19.132 -0.427 0.50 0.50
HETATM 54 H POC 1 0 14.840 19.132 -1.425 0.50 0.50
HETATM 55 H POC 1 0 14.840 19.132 -2.423 0.50 0.50
HETATM 56 H POC 1 0 14.840 20.130 -2.423 0.50 0.50
HETATM 57 H POC 1 0 14.840 20.130 -3.421 0.50 0.50
HETATM 58 H POC 1 0 14.840 20.130 -4.420 0.50 0.50
HETATM 59 H POC 1 0 14.840 20.130 -1.425 0.50 0.50
HETATM 60 H POC 1 0 12.844 18.134 -1.425 0.50 0.50
HETATM 61 H POC 1 0 13.842 19.132 -1.425 0.50 0.50
HETATM 62 H POC 1 0 12.844 18.134 -2.423 0.50 0.50
HETATM 63 H POC 1 0 13.842 19.132 -2.423 0.50 0.50
HETATM 64 H POC 1 0 12.844 18.134 -3.421 0.50 0.50
HETATM 65 H POC 1 0 13.842 19.132 -3.421 0.50 0.50
HETATM 66 H POC 1 0 13.842 19.132 -4.420 0.50 0.50
HETATM 67 H POC 1 0 11.845 19.132 -3.421 0.50 0.50
HETATM 68 H POC 1 0 11.845 19.132 -4.420 0.50 0.50
HETATM 69 H POC 1 0 12.844 19.132 -4.420 0.50 0.50
HETATM 70 H POC 1 0 12.844 20.130 -6.416 0.50 0.50
HETATM 71 H POC 1 0 12.844 19.132 -5.418 0.50 0.50
HETATM 72 H POC 1 0 13.842 22.127 -4.420 0.50 0.50
HETATM 73 H POC 1 0 13.842 20.130 -4.420 0.50 0.50
HETATM 74 H POC 1 0 13.842 20.130 -3.421 0.50 0.50
HETATM 75 H POC 1 0 13.842 20.130 -2.423 0.50 0.50
HETATM 76 H POC 1 0 13.842 20.130 -1.425 0.50 0.50
HETATM 77 H POC 1 0 12.844 19.132 0.572 0.50 0.50
HETATM 78 H POC 1 0 13.842 20.130 0.572 0.50 0.50
HETATM 79 H POC 1 0 11.845 19.132 -0.427 0.50 0.50
HETATM 80 H POC 1 0 12.844 20.130 -0.427 0.50 0.50
HETATM 81 H POC 1 0 11.845 19.132 -1.425 0.50 0.50
HETATM 82 H POC 1 0 12.844 20.130 -1.425 0.50 0.50
HETATM 83 H POC 1 0 11.845 19.132 -2.423 0.50 0.50
HETATM 84 H POC 1 0 12.844 20.130 -2.423 0.50 0.50
HETATM 85 H POC 1 0 10.847 20.130 -2.423 0.50 0.50
HETATM 86 H POC 1 0 10.847 20.130 -3.421 0.50 0.50
HETATM 87 H POC 1 0 10.847 20.130 -4.420 0.50 0.50
HETATM 88 H POC 1 0 12.844 21.129 -2.423 0.50 0.50
HETATM 89 H POC 1 0 11.845 22.127 -3.421 0.50 0.50
HETATM 90 H POC 1 0 11.845 20.130 -3.421 0.50 0.50
HETATM 91 H POC 1 0 12.844 21.129 -3.421 0.50 0.50
HETATM 92 H POC 1 0 10.847 21.129 -3.421 0.50 0.50
HETATM 93 H POC 1 0 11.845 22.127 -4.420 0.50 0.50
HETATM 94 H POC 1 0 11.845 20.130 -4.420 0.50 0.50
HETATM 95 H POC 1 0 12.844 21.129 -4.420 0.50 0.50
HETATM 96 H POC 1 0 10.847 21.129 -4.420 0.50 0.50
HETATM 97 H POC 1 0 11.845 22.127 -5.418 0.50 0.50
HETATM 98 H POC 1 0 11.845 20.130 -5.418 0.50 0.50
HETATM 99 H POC 1 0 12.844 21.129 -5.418 0.50 0.50
HETATM 100 H POC 1 0 10.847 21.129 -5.418 0.50 0.50
HETATM 101 H POC 1 0 11.845 22.127 -6.416 0.50 0.50
HETATM 102 H POC 1 0 11.845 20.130 -6.416 0.50 0.50
HETATM 103 H POC 1 0 12.844 21.129 -6.416 0.50 0.50
HETATM 104 H POC 1 0 10.847 21.129 -6.416 0.50 0.50
HETATM 105 H POC 1 0 11.845 22.127 -7.415 0.50 0.50
HETATM 106 H POC 1 1 8.851 16.137 6.561 1.00 1.00
HETATM 107 H POC 1 1 8.851 16.137 7.560 1.00 1.00
HETATM 108 H POC 1 1 8.851 16.137 8.558 1.00 1.00
HETATM 109 H POC 1 1 8.851 16.137 9.556 1.00 1.00
HETATM 110 H POC 1 1 8.851 17.135 9.556 1.00 1.00
HETATM 111 H POC 1 1 8.851 17.135 10.554 1.00 1.00
HETATM 112 H POC 1 1 8.851 18.134 10.554 1.00 1.00
HETATM 113 H POC 1 1 8.851 19.132 10.554 1.00 1.00
HETATM 114 H POC 1 1 8.851 19.132 9.556 1.00 1.00
HETATM 115 H POC 1 1 8.851 19.132 8.558 1.00 1.00
HETATM 116 H POC 1 1 8.851 18.134 8.558 1.00 1.00
HETATM 117 H POC 1 1 8.851 18.134 7.560 1.00 1.00
HETATM 118 H POC 1 1 9.849 18.134 7.560 1.00 1.00
HETATM 119 H POC 1 1 9.849 18.134 6.561 1.00 1.00
HETATM 120 H POC 1 1 9.849 17.135 6.561 1.00 1.00
HETATM 121 H POC 1 1 10.847 17.135 6.561 1.00 1.00
HETATM 122 H POC 1 1 10.847 17.135 7.560 1.00 1.00
HETATM 123 H POC 1 1 10.847 17.135 8.558 1.00 1.00
HETATM 124 H POC 1 1 10.847 17.135 9.556 1.00 1.00
HETATM 125 H POC 1 1 10.847 18.134 9.556 1.00 1.00
HETATM 126 H POC 1 1 10.847 19.132 9.556 1.00 1.00
HETATM 127 H POC 1 1 10.847 19.132 8.558 1.00 1.00
HETATM 128 H POC 1 1 10.847 19.132 7.560 1.00 1.00
HETATM 129 H POC 1 1 11.845 19.132 7.560 1.00 1.00
HETATM 130 H POC 1 1 11.845 18.134 7.560 1.00 1.00
HETATM 131 H POC 1 1 11.845 18.134 8.558 1.00 1.00
HETATM 132 H POC 1 1 12.844 18.134 8.558 1.00 1.00
HETATM 133 H POC 1 1 12.844 18.134 9.556 1.00 1.00
HETATM 134 H POC 1 1 12.844 17.135 9.556 1.00 1.00
HETATM 135 H POC 1 1 12.844 19.132 8.558 1.00 1.00
HETATM 136 H POC 1 1 12.844 17.135 8.558 1.00 1.00
HETATM 137 H POC 1 1 12.844 17.135 7.560 1.00 1.00
HETATM 138 H POC 1 1 12.844 16.137 8.558 1.00 1.00
HETATM 139 H POC 1 1 11.845 16.137 8.558 1.00 1.00
HETATM 140 H POC 1 1 11.845 16.137 7.560 1.00 1.00
HETATM 141 H POC 1 1 13.842 17.135 8.558 1.00 1.00
HETATM 142 H POC 1 1 13.842 18.134 8.558 1.00 1.00
HETATM 143 H POC 1 1 13.842 18.134 7.560 1.00 1.00
HETATM 144 H POC 1 1 11.845 18.134 6.561 1.00 1.00
HETATM 145 H POC 1 1 12.844 18.134 6.561 1.00 1.00
HETATM 146 H POC 1 1 12.844 18.134 7.560 1.00 1.00
HETATM 147 H POC 1 1 12.844 19.132 7.560 1.00 1.00
HETATM 148 H POC 1 1 10.847 20.130 8.558 1.00 1.00
HETATM 149 H POC 1 1 11.845 20.130 8.558 1.00 1.00
HETATM 150 H POC 1 1 11.845 19.132 8.558 1.00 1.00
HETATM 151 H POC 1 1 11.845 19.132 9.556 1.00 1.00
HETATM 152 H POC 1 1 11.845 18.134 9.556 1.00 1.00
HETATM 153 H POC 1 1 9.849 18.134 9.556 1.00 1.00
HETATM 154 H POC 1 1 10.847 16.137 9.556 1.00 1.00
HETATM 155 H POC 1 1 11.845 17.135 9.556 1.00 1.00
HETATM 156 H POC 1 1 10.847 18.134 8.558 1.00 1.00
HETATM 157 H POC 1 1 10.847 16.137 8.558 1.00 1.00
HETATM 158 H POC 1 1 10.847 15.139 8.558 1.00 1.00
HETATM 159 H POC 1 1 9.849 15.139 8.558 1.00 1.00
HETATM 160 H POC 1 1 9.849 15.139 9.556 1.00 1.00
HETATM 161 H POC 1 1 9.849 15.139 7.560 1.00 1.00
HETATM 162 H POC 1 1 9.849 14.141 8.558 1.00 1.00
HETATM 163 H POC 1 1 11.845 17.135 8.558 1.00 1.00
HETATM 164 H POC 1 1 9.849 17.135 8.558 1.00 1.00
HETATM 165 H POC 1 1 10.847 16.137 7.560 1.00 1.00
HETATM 166 H POC 1 1 11.845 17.135 7.560 1.00 1.00
HETATM 167 H POC 1 1 11.845 17.135 6.561 1.00 1.00
HETATM 168 H POC 1 1 10.847 18.134 6.561 1.00 1.00
HETATM 169 H POC 1 1 9.849 19.132 7.560 1.00 1.00
HETATM 170 H POC 1 1 9.849 17.135 7.560 1.00 1.00
HETATM 171 H POC 1 1 10.847 18.134 7.560 1.00 1.00
HETATM 172 H POC 1 1 7.852 18.134 7.560 1.00 1.00
HETATM 173 H POC 1 1 7.852 17.135 7.560 1.00 1.00
HETATM 174 H POC 1 1 7.852 17.135 8.558 1.00 1.00
HETATM 175 H POC 1 1 6.854 17.135 8.558 1.00 1.00
HETATM 176 H POC 1 1 6.854 17.135 9.556 1.00 1.00
HETATM 177 H POC 1 1 6.854 17.135 10.554 1.00 1.00
HETATM 178 H POC 1 1 6.854 17.135 11.553 1.00 1.00
HETATM 179 H POC 1 1 6.854 18.134 11.553 1.00 1.00
HETATM 180 H POC 1 1 6.854 19.132 11.553 1.00 1.00
HETATM 181 H POC 1 1 6.854 19.132 12.551 1.00 1.00
HETATM 182 H POC 1 1 6.854 20.130 12.551 1.00 1.00
HETATM 183 H POC 1 1 5.856 20.130 12.551 1.00 1.00
HETATM 184 H POC 1 1 5.856 20.130 13.549 1.00 1.00
HETATM 185 H POC 1 1 5.856 19.132 13.549 1.00 1.00
HETATM 186 H POC 1 1 5.856 19.132 14.548 1.00 1.00
HETATM 187 H POC 1 1 4.858 19.132 14.548 1.00 1.00
HETATM 188 H POC 1 1 4.858 19.132 15.546 1.00 1.00
HETATM 189 H POC 1 1 3.859 19.132 15.546 1.00 1.00
HETATM 190 H POC 1 1 2.861 19.132 15.546 1.00 1.00
HETATM 191 H POC 1 1 2.861 19.132 14.548 1.00 1.00
HETATM 192 H POC 1 1 2.861 19.132 13.549 1.00 1.00
HETATM 193 H POC 1 1 2.861 19.132 12.551 1.00 1.00
HETATM 194 H POC 1 1 2.861 19.132 11.553 1.00 1.00
HETATM 195 H POC 1 1 2.861 19.132 10.554 1.00 1.00
HETATM 196 H POC 1 1 2.861 20.130 10.554 1.00 1.00
HETATM 197 H POC 1 1 2.861 21.129 10.554 1.00 1.00
HETATM 198 H POC 1 1 2.861 21.129 11.553 1.00 1.00
HETATM 199 H POC 1 1 2.861 21.129 12.551 1.00 1.00
HETATM 200 H POC 1 1 2.861 21.129 13.549 1.00 1.00
HETATM 201 H POC 1 1 2.861 22.127 13.549 1.00 1.00
HETATM 202 H POC 1 1 2.861 23.125 13.549 1.00 1.00
HETATM 203 H POC 1 1 2.861 23.125 12.551 1.00 1.00
HETATM 204 H POC 1 1 2.861 23.125 11.553 1.00 1.00
HETATM 205 H POC 1 1 2.861 23.125 10.554 1.00 1.00
HETATM 206 H POC 1 1 3.859 23.125 10.554 1.00 1.00
HETATM 207 H POC 1 1 3.859 23.125 9.556 1.00 1.00
HETATM 208 H POC 1 1 3.859 24.123 10.554 1.00 1.00
HETATM 209 H POC 1 1 3.859 24.123 11.553 1.00 1.00
HETATM 210 H POC 1 1 3.859 24.123 12.551 1.00 1.00
HETATM 211 H POC 1 1 3.859 22.127 10.554 1.00 1.00
HETATM 212 H POC 1 1 3.859 22.127 11.553 1.00 1.00
HETATM 213 H POC 1 1 3.859 22.127 12.551 1.00 1.00
HETATM 214 H POC 1 1 4.858 22.127 12.551 1.00 1.00
HETATM 215 H POC 1 1 4.858 23.125 12.551 1.00 1.00
HETATM 216 H POC 1 1 4.858 23.125 11.553 1.00 1.00
HETATM 217 H POC 1 1 4.858 21.129 12.551 1.00 1.00
HETATM 218 H POC 1 1 4.858 21.129 13.549 1.00 1.00
HETATM 219 H POC 1 1 4.858 21.129 11.553 1.00 1.00
HETATM 220 H POC 1 1 4.858 21.129 10.554 1.00 1.00
HETATM 221 H POC 1 1 4.858 21.129 9.556 1.00 1.00
HETATM 222 H POC 1 1 4.858 20.130 9.556 1.00 1.00
HETATM 223 H POC 1 1 4.858 19.132 9.556 1.00 1.00
HETATM 224 H POC 1 1 4.858 19.132 10.554 1.00 1.00
HETATM 225 H POC 1 1 4.858 19.132 11.553 1.00 1.00
HETATM 226 H POC 1 1 4.858 19.132 12.551 1.00 1.00
HETATM 227 H POC 1 1 4.858 18.134 12.551 1.00 1.00
HETATM 228 H POC 1 1 4.858 18.134 13.549 1.00 1.00
HETATM 229 H POC 1 1 4.858 17.135 13.549 1.00 1.00
HETATM 230 H POC 1 1 3.859 18.134 13.549 1.00 1.00
HETATM 231 H POC 1 1 3.859 18.134 14.548 1.00 1.00
HETATM 232 H POC 1 1 4.858 17.135 12.551 1.00 1.00
HETATM 233 H POC 1 1 5.856 18.134 12.551 1.00 1.00
HETATM 234 H POC 1 1 3.859 18.134 12.551 1.00 1.00
HETATM 235 H POC 1 1 3.859 18.134 11.553 1.00 1.00
HETATM 236 H POC 1 1 4.858 18.134 11.553 1.00 1.00
HETATM 237 H POC 1 1 4.858 18.134 10.554 1.00 1.00
HETATM 238 H POC 1 1 5.856 18.134 10.554 1.00 1.00
HETATM 239 H POC 1 1 5.856 18.134 9.556 1.00 1.00
HETATM 240 H POC 1 1 5.856 18.134 8.558 1.00 1.00
HETATM 241 H POC 1 1 5.856 18.134 7.560 1.00 1.00
HETATM 242 H POC 1 1 5.856 19.132 7.560 1.00 1.00
HETATM 243 H POC 1 1 6.854 19.132 7.560 1.00 1.00
HETATM 244 H POC 1 1 6.854 19.132 8.558 1.00 1.00
HETATM 245 H POC 1 1 6.854 19.132 9.556 1.00 1.00
HETATM 246 H POC 1 1 6.854 20.130 9.556 1.00 1.00
HETATM 247 H POC 1 1 6.854 20.130 10.554 1.00 1.00
HETATM 248 H POC 1 1 6.854 21.129 10.554 1.00 1.00
HETATM 249 H POC 1 1 6.854 21.129 11.553 1.00 1.00
HETATM 250 H POC 1 1 7.852 20.130 10.554 1.00 1.00
HETATM 251 H POC 1 1 7.852 20.130 11.553 1.00 1.00
HETATM 252 H POC 1 1 5.856 20.130 10.554 1.00 1.00
HETATM 253 H POC 1 1 7.852 20.130 9.556 1.00 1.00
HETATM 254 H POC 1 1 6.854 20.130 8.558 1.00 1.00
HETATM 255 H POC 1 1 5.856 20.130 8.558 1.00 1.00
HETATM 256 H POC 1 1 5.856 19.132 8.558 1.00 1.00
HETATM 257 H POC 1 1 5.856 19.132 10.554 1.00 1.00
HETATM 258 H POC 1 1 4.858 19.132 8.558 1.00 1.00
HETATM 259 H POC 1 1 4.858 18.134 9.556 1.00 1.00
HETATM 260 H POC 1 1 5.856 19.132 9.556 1.00 1.00
HETATM 261 H POC 1 1 5.856 20.130 9.556 1.00 1.00
HETATM 262 H POC 1 1 4.858 20.130 10.554 1.00 1.00
HETATM 263 H POC 1 1 5.856 21.129 10.554 1.00 1.00
HETATM 264 H POC 1 1 4.858 20.130 11.553 1.00 1.00
HETATM 265 H POC 1 1 3.859 20.130 11.553 1.00 1.00
HETATM 266 H POC 1 1 3.859 20.130 12.551 1.00 1.00
HETATM 267 H POC 1 1 3.859 20.130 13.549 1.00 1.00
HETATM 268 H POC 1 1 3.859 20.130 14.548 1.00 1.00
HETATM 269 H POC 1 1 5.856 21.129 11.553 1.00 1.00
HETATM 270 H POC 1 1 5.856 22.127 11.553 1.00 1.00
HETATM 271 H POC 1 1 4.858 22.127 11.553 1.00 1.00
HETATM 272 H POC 1 1 4.858 22.127 10.554 1.00 1.00
HETATM 273 H POC 1 1 4.858 23.125 10.554 1.00 1.00
HETATM 274 H POC 1 1 1.863 23.125 10.554 1.00 1.00
HETATM 275 H POC 1 1 1.863 22.127 10.554 1.00 1.00
HETATM 276 H POC 1 1 1.863 22.127 11.553 1.00 1.00
HETATM 277 H POC 1 1 1.863 22.127 12.551 1.00 1.00
HETATM 278 H POC 1 1 0.864 22.127 12.551 1.00 1.00
HETATM 279 H POC 1 1 0.864 22.127 13.549 1.00 1.00
HETATM 280 H POC 1 1 0.864 22.127 14.548 1.00 1.00
HETATM 281 H POC 1 1 0.864 23.125 14.548 1.00 1.00
HETATM 282 H POC 1 1 -0.134 23.125 14.548 1.00 1.00
HETATM 283 H POC 1 1 -0.134 23.125 15.546 1.00 1.00
HETATM 284 H POC 1 1 -0.134 24.123 15.546 1.00 1.00
HETATM 285 H POC 1 1 -1.132 24.123 15.546 1.00 1.00
HETATM 286 H POC 1 1 -1.132 24.123 16.544 1.00 1.00
HETATM 287 H POC 1 1 -1.132 23.125 16.544 1.00 1.00
HETATM 288 H POC 1 1 -1.132 22.127 16.544 1.00 1.00
HETATM 289 H POC 1 1 -1.132 22.127 15.546 1.00 1.00
HETATM 290 H POC 1 1 -1.132 22.127 14.548 1.00 1.00
HETATM 291 H POC 1 1 -1.132 22.127 13.549 1.00 1.00
HETATM 292 H POC 1 1 -1.132 22.127 12.551 1.00 1.00
HETATM 293 H POC 1 1 -1.132 22.127 11.553 1.00 1.00
HETATM 294 H POC 1 1 -1.132 23.125 11.553 1.00 1.00
HETATM 295 H POC 1 1 -1.132 24.123 11.553 1.00 1.00
HETATM 296 H POC 1 1 -1.132 24.123 12.551 1.00 1.00
HETATM 297 H POC 1 1 -1.132 24.123 13.549 1.00 1.00
HETATM 298 H POC 1 1 -1.132 25.122 13.549 1.00 1.00
HETATM 299 H POC 1 1 -1.132 25.122 14.548 1.00 1.00
HETATM 300 H POC 1 1 -1.132 26.120 14.548 1.00 1.00
HETATM 301 H POC 1 1 -2.130 26.120 14.548 1.00 1.00
HETATM 302 H POC 1 1 -2.130 26.120 15.546 1.00 1.00
HETATM 303 H POC 1 1 -2.130 25.122 15.546 1.00 1.00
HETATM 304 H POC 1 1 -2.130 25.122 16.544 1.00 1.00
HETATM 305 H POC 1 1 -3.129 25.122 16.544 1.00 1.00
HETATM 306 H POC 1 1 -3.129 24.123 16.544 1.00 1.00
HETATM 307 H POC 1 1 -3.129 24.123 15.546 1.00 1.00
HETATM 308 H POC 1 1 -3.129 24.123 14.548 1.00 1.00
HETATM 309 H POC 1 1 -3.129 24.123 13.549 1.00 1.00
HETATM 310 H POC 1 1 -3.129 24.123 12.551 1.00 1.00
HETATM 311 H POC 1 1 -3.129 24.123 11.553 1.00 1.00
HETATM 312 H POC 1 1 -3.129 24.123 10.554 1.00 1.00
HETATM 313 H POC 1 1 -3.129 23.125 10.554 1.00 1.00
HETATM 314 H POC 1 1 -3.129 22.127 10.554 1.00 1.00
HETATM 315 H POC 1 1 -3.129 22.127 11.553 1.00 1.00
HETATM 316 H POC 1 1 -3.129 22.127 12.551 1.00 1.00
HETATM 317 H POC 1 1 -3.129 22.127 13.549 1.00 1.00
HETATM 318 H POC 1 1 -3.129 22.127 14.548 1.00 1.00
HETATM 319 H POC 1 1 -3.129 21.129 13.549 1.00 1.00
HETATM 320 H POC 1 1 -2.130 21.129 13.549 1.00 1.00
HETATM 321 H POC 1 1 -2.130 21.129 14.548 1.00 1.00
HETATM 322 H POC 1 1 -2.130 21.129 15.546 1.00 1.00
HETATM 323 H POC 1 1 -2.130 21.129 12.551 1.00 1.00
HETATM 324 H POC 1 1 -2.130 21.129 11.553 1.00 1.00
HETATM 325 H POC 1 1 -2.130 20.130 12.551 1.00 1.00
HETATM 326 H POC 1 1 -1.132 20.130 12.551 1.00 1.00
HETATM 327 H POC 1 1 -1.132 20.130 13.549 1.00 1.00
HETATM 328 H POC 1 1 -1.132 20.130 14.548 1.00 1.00
HETATM 329 H POC 1 1 -1.132 20.130 15.546 1.00 1.00
HETATM 330 H POC 1 1 -1.132 19.132 15.546 1.00 1.00
HETATM 331 H POC 1 1 -0.134 19.132 15.546 1.00 1.00
HETATM 332 H POC 1 1 -0.134 19.132 16.544 1.00 1.00
HETATM 333 H POC 1 1 -0.134 19.132 14.548 1.00 1.00
HETATM 334 H POC 1 1 -0.134 19.132 13.549 1.00 1.00
HETATM 335 H POC 1 1 -0.134 19.132 12.551 1.00 1.00
HETATM 336 H POC 1 1 0.864 19.132 12.551 1.00 1.00
HETATM 337 H POC 1 1 0.864 20.130 12.551 1.00 1.00
HETATM 338 H POC 1 1 0.864 20.130 13.549 1.00 1.00
HETATM 339 H POC 1 1 0.864 20.130 14.548 1.00 1.00
HETATM 340 H POC 1 1 1.863 20.130 14.548 1.00 1.00
HETATM 341 H POC 1 1 1.863 20.130 13.549 1.00 1.00
HETATM 342 H POC 1 1 0.864 20.130 11.553 1.00 1.00
HETATM 343 H POC 1 1 0.864 21.129 11.553 1.00 1.00
HETATM 344 H POC 1 1 -0.134 21.129 11.553 1.00 1.00
HETATM 345 H POC 1 1 -0.134 21.129 12.551 1.00 1.00
HETATM 346 H POC 1 1 -0.134 21.129 13.549 1.00 1.00
HETATM 347 H POC 1 1 -0.134 21.129 14.548 1.00 1.00
HETATM 348 H POC 1 1 -0.134 21.129 15.546 1.00 1.00
HETATM 349 H POC 1 1 1.863 20.130 11.553 1.00 1.00
HETATM 350 H POC 1 1 -0.134 20.130 11.553 1.00 1.00
HETATM 351 H POC 1 1 1.863 20.130 12.551 1.00 1.00
HETATM 352 H POC 1 1 0.864 19.132 13.549 1.00 1.00
HETATM 353 H POC 1 1 0.864 18.134 13.549 1.00 1.00
HETATM 354 H POC 1 1 0.864 18.134 14.548 1.00 1.00
HETATM 355 H POC 1 1 1.863 18.134 14.548 1.00 1.00
HETATM 356 H POC 1 1 1.863 18.134 13.549 1.00 1.00
HETATM 357 H POC 1 1 1.863 18.134 12.551 1.00 1.00
HETATM 358 H POC 1 1 -0.134 18.134 14.548 1.00 1.00
HETATM 359 H POC 1 1 0.864 19.132 14.548 1.00 1.00
HETATM 360 H POC 1 1 -0.134 18.134 15.546 1.00 1.00
HETATM 361 H POC 1 1 0.864 19.132 15.546 1.00 1.00
HETATM 362 H POC 1 1 -0.134 20.130 15.546 1.00 1.00
HETATM 363 H POC 1 1 -1.132 19.132 14.548 1.00 1.00
HETATM 364 H POC 1 1 -0.134 20.130 14.548 1.00 1.00
HETATM 365 H POC 1 1 -0.134 20.130 13.549 1.00 1.00
HETATM 366 H POC 1 1 -0.134 20.130 12.551 1.00 1.00
HETATM 367 H POC 1 1 -3.129 20.130 12.551 1.00 1.00
HETATM 368 H POC 1 1 -3.129 20.130 11.553 1.00 1.00
HETATM 369 H POC 1 1 -2.130 20.130 13.549 1.00 1.00
HETATM 370 H POC 1 1 -4.127 22.127 13.549 1.00 1.00
HETATM 371 H POC 1 1 -4.127 23.125 13.549 1.00 1.00
HETATM 372 H POC 1 1 -4.127 23.125 14.548 1.00 1.00
HETATM 373 H POC 1 1 -4.127 23.125 12.551 1.00 1.00
HETATM 374 H POC 1 1 -4.127 23.125 11.553 1.00 1.00
HETATM 375 H POC 1 1 -5.125 23.125 11.553 1.00 1.00
HETATM 376 H POC 1 1 -5.125 23.125 10.554 1.00 1.00
HETATM 377 H POC 1 1 -5.125 24.123 10.554 1.00 1.00
HETATM 378 H POC 1 1 -5.125 25.122 10.554 1.00 1.00
HETATM 379 H POC 1 1 -5.125 25.122 11.553 1.00 1.00
HETATM 380 H POC 1 1 -5.125 25.122 12.551 1.00 1.00
HETATM 381 H POC 1 1 -5.125 25.122 13.549 1.00 1.00
HETATM 382 H POC 1 1 -5.125 25.122 14.548 1.00 1.00
HETATM 383 H POC 1 1 -4.127 25.122 14.548 1.00 1.00
HETATM 384 H POC 1 1 -4.127 25.122 15.546 1.00 1.00
HETATM 385 H POC 1 1 -4.127 26.120 14.548 1.00 1.00
HETATM 386 H POC 1 1 -4.127 26.120 13.549 1.00 1.00
HETATM 387 H POC 1 1 -4.127 26.120 12.551 1.00 1.00
HETATM 388 H POC 1 1 -4.127 26.120 11.553 1.00 1.00
HETATM 389 H POC 1 1 -4.127 26.120 10.554 1.00 1.00
HETATM 390 H POC 1 1 -3.129 26.120 12.551 1.00 1.00
HETATM 391 H POC 1 1 -3.129 26.120 13.549 1.00 1.00
HETATM 392 H POC 1 1 -5.125 26.120 13.549 1.00 1.00
HETATM 393 H POC 1 1 -5.125 24.123 13.549 1.00 1.00
HETATM 394 H POC 1 1 -4.127 25.122 13.549 1.00 1.00
HETATM 395 H POC 1 1 -6.123 25.122 13.549 1.00 1.00
HETATM 396 H POC 1 1 -5.125 26.120 12.551 1.00 1.00
HETATM 397 H POC 1 1 -5.125 27.118 12.551 1.00 1.00
HETATM 398 H POC 1 1 -5.125 27.118 11.553 1.00 1.00
HETATM 399 H POC 1 1 -5.125 27.118 10.554 1.00 1.00
HETATM 400 H POC 1 1 -6.123 27.118 10.554 1.00 1.00
HETATM 401 H POC 1 1 -6.123 27.118 9.556 1.00 1.00
HETATM 402 H POC 1 1 -6.123 28.117 10.554 1.00 1.00
HETATM 403 H POC 1 1 -6.123 26.120 10.554 1.00 1.00
HETATM 404 H POC 1 1 -6.123 26.120 11.553 1.00 1.00
HETATM 405 H POC 1 1 -7.122 27.118 10.554 1.00 1.00
HETATM 406 H POC 1 1 -6.123 27.118 11.553 1.00 1.00
HETATM 407 H POC 1 1 -6.123 26.120 12.551 1.00 1.00
HETATM 408 H POC 1 1 -5.125 24.123 12.551 1.00 1.00
HETATM 409 H POC 1 1 -6.123 24.123 12.551 1.00 1.00
HETATM 410 H POC 1 1 -6.123 24.123 11.553 1.00 1.00
HETATM 411 H POC 1 1 -6.123 23.125 12.551 1.00 1.00
HETATM 412 H POC 1 1 -4.127 25.122 12.551 1.00 1.00
HETATM 413 H POC 1 1 -6.123 25.122 12.551 1.00 1.00
HETATM 414 H POC 1 1 -5.125 26.120 11.553 1.00 1.00
HETATM 415 H POC 1 1 -4.127 25.122 11.553 1.00 1.00
HETATM 416 H POC 1 1 -6.123 25.122 11.553 1.00 1.00
HETATM 417 H POC 1 1 -5.125 25.122 9.556 1.00 1.00
HETATM 418 H POC 1 1 -5.125 26.120 9.556 1.00 1.00
HETATM 419 H POC 1 1 -5.125 26.120 10.554 1.00 1.00
HETATM 420 H POC 1 1 -4.127 25.122 10.554 1.00 1.00
HETATM 421 H POC 1 1 -6.123 25.122 10.554 1.00 1.00
HETATM 422 H POC 1 1 -5.125 24.123 11.553 1.00 1.00
HETATM 423 H POC 1 1 -5.125 22.127 11.553 1.00 1.00
HETATM 424 H POC 1 1 -5.125 22.127 12.551 1.00 1.00
HETATM 425 H POC 1 1 -6.123 23.125 11.553 1.00 1.00
HETATM 426 H POC 1 1 -5.125 23.125 12.551 1.00 1.00
HETATM 427 H POC 1 1 -5.125 23.125 13.549 1.00 1.00
HETATM 428 H POC 1 1 -3.129 21.129 12.551 1.00 1.00
HETATM 429 H POC 1 1 -4.127 21.129 12.551 1.00 1.00
HETATM 430 H POC 1 1 -4.127 21.129 11.553 1.00 1.00
HETATM 431 H POC 1 1 -4.127 22.127 12.551 1.00 1.00
HETATM 432 H POC 1 1 -3.129 21.129 11.553 1.00 1.00
HETATM 433 H POC 1 1 -4.127 22.127 11.553 1.00 1.00
HETATM 434 H POC 1 1 -3.129 21.129 10.554 1.00 1.00
HETATM 435 H POC 1 1 -4.127 22.127 10.554 1.00 1.00
HETATM 436 H POC 1 1 -4.127 23.125 10.554 1.00 1.00
HETATM 437 H POC 1 1 -4.127 24.123 10.554 1.00 1.00
HETATM 438 H POC 1 1 -3.129 25.122 11.553 1.00 1.00
HETATM 439 H POC 1 1 -3.129 23.125 11.553 1.00 1.00
HETATM 440 H POC 1 1 -4.127 24.123 11.553 1.00 1.00
HETATM 441 H POC 1 1 -3.129 25.122 12.551 1.00 1.00
HETATM 442 H POC 1 1 -2.130 25.122 12.551 1.00 1.00
HETATM 443 H POC 1 1 -3.129 23.125 12.551 1.00 1.00
HETATM 444 H POC 1 1 -2.130 23.125 12.551 1.00 1.00
HETATM 445 H POC 1 1 -2.130 23.125 13.549 1.00 1.00
HETATM 446 H POC 1 1 -2.130 23.125 14.548 1.00 1.00
HETATM 447 H POC 1 1 -2.130 23.125 15.546 1.00 1.00
HETATM 448 H POC 1 1 -4.127 24.123 12.551 1.00 1.00
HETATM 449 H POC 1 1 -3.129 25.122 13.549 1.00 1.00
HETATM 450 H POC 1 1 -3.129 23.125 13.549 1.00 1.00
HETATM 451 H POC 1 1 -4.127 24.123 13.549 1.00 1.00
HETATM 452 H POC 1 1 -3.129 25.122 14.548 1.00 1.00
HETATM 453 H POC 1 1 -3.129 23.125 14.548 1.00 1.00
HETATM 454 H POC 1 1 -2.130 24.123 14.548 1.00 1.00
HETATM 455 H POC 1 1 -4.127 24.123 14.548 1.00 1.00
HETATM 456 H POC 1 1 -3.129 23.125 15.546 1.00 1.00
HETATM 457 H POC 1 1 -4.127 24.123 15.546 1.00 1.00
HETATM 458 H POC 1 1 -3.129 25.122 15.546 1.00 1.00
HETATM 459 H POC 1 1 -3.129 26.120 15.546 1.00 1.00
HETATM 460 H POC 1 1 -2.130 26.120 13.549 1.00 1.00
HETATM 461 H POC 1 1 -3.129 26.120 14.548 1.00 1.00
HETATM 462 H POC 1 1 -0.134 25.122 14.548 1.00 1.00
HETATM 463 H POC 1 1 -2.130 25.122 14.548 1.00 1.00
HETATM 464 H POC 1 1 -1.132 26.120 13.549 1.00 1.00
HETATM 465 H POC 1 1 -0.134 26.120 13.549 1.00 1.00
HETATM 466 H POC 1 1 -0.134 25.122 13.549 1.00 1.00
HETATM 467 H POC 1 1 -0.134 25.122 12.551 1.00 1.00
HETATM 468 H POC 1 1 -0.134 25.122 11.553 1.00 1.00
HETATM 469 H POC 1 1 0.864 25.122 11.553 1.00 1.00
HETATM 470 H POC 1 1 0.864 24.123 11.553 1.00 1.00
HETATM 471 H POC 1 1 0.864 24.123 12.551 1.00 1.00
HETATM 472 H POC 1 1 0.864 24.123 13.549 1.00 1.00
HETATM 473 H POC 1 1 1.863 24.123 13.549 1.00 1.00
HETATM 474 H POC 1 1 1.863 24.123 12.551 1.00 1.00
HETATM 475 H POC 1 1 1.863 25.122 12.551 1.00 1.00
HETATM 476 H POC 1 1 0.864 24.123 10.554 1.00 1.00
HETATM 477 H POC 1 1 -0.134 24.123 10.554 1.00 1.00
HETATM 478 H POC 1 1 -0.134 23.125 10.554 1.00 1.00
HETATM 479 H POC 1 1 0.864 23.125 11.553 1.00 1.00
HETATM 480 H POC 1 1 1.863 24.123 11.553 1.00 1.00
HETATM 481 H POC 1 1 0.864 25.122 12.551 1.00 1.00
HETATM 482 H POC 1 1 0.864 25.122 13.549 1.00 1.00
HETATM 483 H POC 1 1 -2.130 25.122 13.549 1.00 1.00
HETATM 484 H POC 1 1 -0.134 24.123 13.549 1.00 1.00
HETATM 485 H POC 1 1 -2.130 24.123 13.549 1.00 1.00
HETATM 486 H POC 1 1 -1.132 25.122 12.551 1.00 1.00
HETATM 487 H POC 1 1 -0.134 24.123 12.551 1.00 1.00
HETATM 488 H POC 1 1 -0.134 23.125 12.551 1.00 1.00
HETATM 489 H POC 1 1 -2.130 24.123 12.551 1.00 1.00
HETATM 490 H POC 1 1 -0.134 24.123 11.553 1.00 1.00
HETATM 491 H POC 1 1 -2.130 24.123 11.553 1.00 1.00
HETATM 492 H POC 1 1 -0.134 23.125 11.553 1.00 1.00
HETATM 493 H POC 1 1 -2.130 23.125 11.553 1.00 1.00
HETATM 494 H POC 1 1 -1.132 21.129 11.553 1.00 1.00
HETATM 495 H POC 1 1 -0.134 22.127 11.553 1.00 1.00
HETATM 496 H POC 1 1 -2.130 22.127 11.553 1.00 1.00
HETATM 497 H POC 1 1 -1.132 23.125 12.551 1.00 1.00
HETATM 498 H POC 1 1 -1.132 21.129 12.551 1.00 1.00
HETATM 499 H POC 1 1 -2.130 22.127 12.551 1.00 1.00
HETATM 500 H POC 1 1 -1.132 23.125 13.549 1.00 1.00
HETATM 501 H POC 1 1 -1.132 21.129 13.549 1.00 1.00
HETATM 502 H POC 1 1 -2.130 22.127 13.549 1.00 1.00
HETATM 503 H POC 1 1 -1.132 21.129 14.548 1.00 1.00
HETATM 504 H POC 1 1 -2.130 22.127 14.548 1.00 1.00
HETATM 505 H POC 1 1 -1.132 21.129 15.546 1.00 1.00
HETATM 506 H POC 1 1 -2.130 22.127 15.546 1.00 1.00
HETATM 507 H POC 1 1 -1.132 21.129 16.544 1.00 1.00
HETATM 508 H POC 1 1 -2.130 23.125 16.544 1.00 1.00
HETATM 509 H POC 1 1 -2.130 24.123 16.544 1.00 1.00
HETATM 510 H POC 1 1 -1.132 24.123 14.548 1.00 1.00
HETATM 511 H POC 1 1 -1.132 25.122 15.546 1.00 1.00
HETATM 512 H POC 1 1 -2.130 24.123 15.546 1.00 1.00
HETATM 513 H POC 1 1 -0.134 22.127 15.546 1.00 1.00
HETATM 514 H POC 1 1 -1.132 23.125 15.546 1.00 1.00
HETATM 515 H POC 1 1 -0.134 23.125 13.549 1.00 1.00
HETATM 516 H POC 1 1 -0.134 24.123 14.548 1.00 1.00
HETATM 517 H POC 1 1 -1.132 23.125 14.548 1.00 1.00
HETATM 518 H POC 1 1 0.864 21.129 14.548 1.00 1.00
HETATM 519 H POC 1 1 -0.134 22.127 14.548 1.00 1.00
HETATM 520 H POC 1 1 0.864 23.125 13.549 1.00 1.00
HETATM 521 H POC 1 1 0.864 21.129 13.549 1.00 1.00
HETATM 522 H POC 1 1 -0.134 22.127 13.549 1.00 1.00
HETATM 523 H POC 1 1 0.864 23.125 12.551 1.00 1.00
HETATM 524 H POC 1 1 0.864 21.129 12.551 1.00 1.00
HETATM 525 H POC 1 1 -0.134 22.127 12.551 1.00 1.00
HETATM 526 H POC 1 1 0.864 22.127 11.553 1.00 1.00
HETATM 527 H POC 1 1 0.864 22.127 10.554 1.00 1.00
HETATM 528 H POC 1 1 0.864 23.125 10.554 1.00 1.00
HETATM 529 H POC 1 1 2.861 24.123 11.553 1.00 1.00
HETATM 530 H POC 1 1 3.859 23.125 11.553 1.00 1.00
HETATM 531 H POC 1 1 1.863 23.125 11.553 1.00 1.00
HETATM 532 H POC 1 1 2.861 24.123 12.551 1.00 1.00
HETATM 533 H POC 1 1 3.859 23.125 12.551 1.00 1.00
HETATM 534 H POC 1 1 1.863 23.125 12.551 1.00 1.00
HETATM 535 H POC 1 1 3.859 23.125 13.549 1.00 1.00
HETATM 536 H POC 1 1 1.863 23.125 13.549 1.00 1.00
HETATM 537 H POC 1 1 3.859 22.127 13.549 1.00 1.00
HETATM 538 H POC 1 1 1.863 22.127 13.549 1.00 1.00
HETATM 539 H POC 1 1 3.859 21.129 13.549 1.00 1.00
HETATM 540 H POC 1 1 1.863 21.129 13.549 1.00 1.00
HETATM 541 H POC 1 1 2.861 22.127 12.551 1.00 1.00
HETATM 542 H POC 1 1 3.859 21.129 12.551 1.00 1.00
HETATM 543 H POC 1 1 1.863 21.129 12.551 1.00 1.00
HETATM 544 H POC 1 1 2.861 22.127 11.553 1.00 1.00
HETATM 545 H POC 1 1 3.859 21.129 11.553 1.00 1.00
HETATM 546 H POC 1 1 1.863 21.129 11.553 1.00 1.00
HETATM 547 H POC 1 1 2.861 22.127 10.554 1.00 1.00
HETATM 548 H POC 1 1 3.859 21.129 10.554 1.00 1.00
HETATM 549 H POC 1 1 1.863 21.129 10.554 1.00 1.00
HETATM 550 H POC 1 1 3.859 20.130 10.554 1.00 1.00
HETATM 551 H POC 1 1 3.859 19.132 10.554 1.00 1.00
HETATM 552 H POC 1 1 2.861 20.130 11.553 1.00 1.00
HETATM 553 H POC 1 1 2.861 18.134 11.553 1.00 1.00
HETATM 554 H POC 1 1 3.859 19.132 11.553 1.00 1.00
HETATM 555 H POC 1 1 1.863 19.132 11.553 1.00 1.00
HETATM 556 H POC 1 1 2.861 20.130 12.551 1.00 1.00
HETATM 557 H POC 1 1 2.861 18.134 12.551 1.00 1.00
HETATM 558 H POC 1 1 3.859 19.132 12.551 1.00 1.00
HETATM 559 H POC 1 1 1.863 19.132 12.551 1.00 1.00
HETATM 560 H POC 1 1 2.861 20.130 13.549 1.00 1.00
HETATM 561 H POC 1 1 2.861 18.134 13.549 1.00 1.00
HETATM 562 H POC 1 1 3.859 19.132 13.549 1.00 1.00
HETATM 563 H POC 1 1 1.863 19.132 13.549 1.00 1.00
HETATM 564 H POC 1 1 2.861 20.130 14.548 1.00 1.00
HETATM 565 H POC 1 1 2.861 18.134 14.548 1.00 1.00
HETATM 566 H POC 1 1 1.863 19.132 14.548 1.00 1.00
HETATM 567 H POC 1 1 1.863 19.132 15.546 1.00 1.00
HETATM 568 H POC 1 1 4.858 20.130 14.548 1.00 1.00
HETATM 569 H POC 1 1 4.858 18.134 14.548 1.00 1.00
HETATM 570 H POC 1 1 3.859 19.132 14.548 1.00 1.00
HETATM 571 H POC 1 1 5.856 18.134 13.549 1.00 1.00
HETATM 572 H POC 1 1 4.858 19.132 13.549 1.00 1.00
HETATM 573 H POC 1 1 4.858 20.130 13.549 1.00 1.00
HETATM 574 H POC 1 1 5.856 20.130 11.553 1.00 1.00
HETATM 575 H POC 1 1 5.856 21.129 12.551 1.00 1.00
HETATM 576 H POC 1 1 4.858 20.130 12.551 1.00 1.00
HETATM 577 H POC 1 1 5.856 19.132 12.551 1.00 1.00
HETATM 578 H POC 1 1 6.854 19.132 10.554 1.00 1.00
HETATM 579 H POC 1 1 6.854 20.130 11.553 1.00 1.00
HETATM 580 H POC 1 1 7.852 19.132 11.553 1.00 1.00
HETATM 581 H POC 1 1 5.856 19.132 11.553 1.00 1.00
HETATM 582 H POC 1 1 7.852 18.134 11.553 1.00 1.00
HETATM 583 H POC 1 1 5.856 18.134 11.553 1.00 1.00
HETATM 584 H POC 1 1 7.852 17.135 11.553 1.00 1.00
HETATM 585 H POC 1 1 5.856 17.135 11.553 1.00 1.00
HETATM 586 H POC 1 1 6.854 18.134 10.554 1.00 1.00
HETATM 587 H POC 1 1 6.854 16.137 10.554 1.00 1.00
HETATM 588 H POC 1 1 7.852 16.137 10.554 1.00 1.00
HETATM 589 H POC 1 1 5.856 17.135 10.554 1.00 1.00
HETATM 590 H POC 1 1 6.854 18.134 9.556 1.00 1.00
HETATM 591 H POC 1 1 7.852 18.134 9.556 1.00 1.00
HETATM 592 H POC 1 1 6.854 16.137 9.556 1.00 1.00
HETATM 593 H POC 1 1 5.856 17.135 9.556 1.00 1.00
HETATM 594 H POC 1 1 6.854 18.134 8.558 1.00 1.00
HETATM 595 H POC 1 1 7.852 17.135 6.561 1.00 1.00
HETATM 596 H POC 1 1 6.854 17.135 7.560 1.00 1.00
HETATM 597 H POC 1 1 6.854 18.134 7.560 1.00 1.00
HETATM 598 H POC 1 1 6.854 18.134 6.561 1.00 1.00
HETATM 599 H POC 1 1 9.849 18.134 8.558 1.00 1.00
HETATM 600 H POC 1 1 7.852 18.134 8.558 1.00 1.00
HETATM 601 H POC 1 1 9.849 19.132 8.558 1.00 1.00
HETATM 602 H POC 1 1 7.852 19.132 8.558 1.00 1.00
HETATM 603 H POC 1 1 7.852 19.132 9.556 1.00 1.00
HETATM 604 H POC 1 1 7.852 19.132 10.554 1.00 1.00
HETATM 605 H POC 1 1 7.852 18.134 10.554 1.00 1.00
HETATM 606 H POC 1 1 7.852 17.135 10.554 1.00 1.00
HETATM 607 H POC 1 1 8.851 18.134 9.556 1.00 1.00
HETATM 608 H POC 1 1 9.849 17.135 9.556 1.00 1.00
HETATM 609 H POC 1 1 7.852 17.135 9.556 1.00 1.00
HETATM 610 H POC 1 1 9.849 16.137 9.556 1.00 1.00
HETATM 611 H POC 1 1 7.852 16.137 9.556 1.00 1.00
HETATM 612 H POC 1 1 8.851 17.135 8.558 1.00 1.00
HETATM 613 H POC 1 1 8.851 15.139 8.558 1.00 1.00
HETATM 614 H POC 1 1 9.849 16.137 8.558 1.00 1.00
HETATM 615 H POC 1 1 7.852 16.137 8.558 1.00 1.00
HETATM 616 H POC 1 1 8.851 17.135 7.560 1.00 1.00
HETATM 617 H POC 1 1 8.851 15.139 7.560 1.00 1.00
HETATM 618 H POC 1 1 9.849 16.137 7.560 1.00 1.00
HETATM 619 H POC 1 1 7.852 16.137 7.560 1.00 1.00
HETATM 620 H POC 1 1 8.851 17.135 6.561 1.00 1.00
HETATM 621 H POC 1 1 9.849 16.137 6.561 1.00 1.00

1739
distro/test_data/concavity/1a82a.pdb/1a82a_concavity_residue.pdb Normal file
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300
distro/test_data/concavity/1aaxa.pdb/1aaxa_A_concavity.scores Normal file
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@@ -0,0 +1,300 @@
# 1aaxa_A_concavity.scores
# concavity -v -cavity_rank_method 1 -print_grid_pdb 1 ../../1aaxa.pdb concavity
1 E 0.000391707
2 M 0.00181487
3 E 6.43951e-05
4 K 1.03572e-05
5 E 0.000274813
6 F 7.73414e-06
7 E 4.31827e-07
8 Q 1.08551e-06
9 I 5.06831e-06
10 D 2.67417e-10
11 K 0
12 S 0
13 G 0
14 S 8.3618e-07
15 W 0.000134653
16 A 0.000370935
17 A 0.00014753
18 I 0.000398699
19 Y 0.0205955
20 Q 0.00455267
21 D 0.00228681
22 I 0.00923204
23 R 0.0304033
24 H 0.00944289
25 E 0.00785455
26 A 0.0260417
27 S 0.0366637
28 D 0.0338703
29 F 0.0200921
30 P 0.00744702
31 C 0.013317
32 R 0.00122771
33 V 0.000193677
34 A 0.00127297
35 K 0.0041033
36 L 1.51082e-05
37 P 4.32982e-07
38 K 0
39 N 6.66837e-05
40 K 0.00087563
41 N 2.79282e-05
42 R 0.000659812
43 N 0.00453125
44 R 0.0313369
45 Y 0.0897099
46 R 0.0211012
47 D 0.0499166
48 V 0.0781733
49 S 0.0197122
50 P 0.00534109
51 F 0.0288627
52 D 0.00194174
53 H 0.002535
54 S 0.00178478
55 R 0.000338349
56 I 0.00275838
57 K 9.19726e-05
58 L 9.68561e-06
59 H 0.00014133
60 Q 0
61 E 0
62 D 0
63 N 0
64 D 6.32119e-07
65 Y 0.000686702
66 I 9.62943e-05
67 N 0.00583606
68 A 0.000537596
69 S 0.00247876
70 L 0.0230726
71 I 0.023488
72 K 0.0303994
73 M 0.0332194
74 E 0.0234601
75 E 0.0257663
76 A 0.0254252
77 Q 0.0633983
78 R 0.0659417
79 S 0.0742352
80 Y 0.038129
81 I 0.0148318
82 L 0.00539634
83 T 0.0115677
84 Q 0.0152477
85 G 0.015403
86 P 0.00227368
87 L 0.00197545
88 P 1.4836e-05
89 N 0
90 T 6.50182e-05
91 C 0
92 G 0
93 H 5.93409e-06
94 F 0.000263247
95 W 7.43299e-05
96 E 4.94132e-05
97 M 0.00108475
98 V 0.00175567
99 W 0.000653862
100 E 0.00167229
101 Q 0.0160784
102 K 0.0144815
103 S 0.0134151
104 R 0.0124643
105 G 0.00839694
106 V 0.00257911
107 V 0.00259839
108 M 0.00314539
109 L 0.0149454
110 N 0.0285188
111 R 0.0112824
112 V 0.005162
113 M 0.00549125
114 E 0.0473069
115 K 0.0270644
116 G 0.00334646
117 S 0.0143358
118 L 0.0112322
119 K 0.0555978
120 C 0.0103049
121 A 0.00125016
122 Q 3.29782e-05
123 Y 0.00040532
124 W 0.000123637
125 P 1.03227e-09
126 Q 5.85809e-07
127 K 0
128 E 0
129 E 0
130 K 0
131 E 0
132 M 0
133 I 0
134 F 0
135 E 0
136 D 0
137 T 0
138 N 0
139 L 0
140 K 0
141 L 3.3377e-07
142 T 0
143 L 9.07081e-09
144 I 0
145 S 0
146 E 0
147 D 0
148 I 0
149 K 0
150 S 0
151 Y 1.68705e-05
152 Y 4.58024e-06
153 T 2.83231e-06
154 V 3.86901e-06
155 R 2.03529e-05
156 Q 3.93377e-06
157 L 1.25129e-05
158 E 1.97851e-07
159 L 2.11189e-05
160 E 0
161 N 0
162 L 0
163 T 0
164 T 0
165 Q 0
166 E 0
167 T 0
168 R 0.000506288
169 E 0.000461485
170 I 0.000617322
171 L 0.000825452
172 H 0.000161179
173 F 0.00142042
174 H 0.000836749
175 Y 0.00196141
176 T 0.00068658
177 T 0.00141745
178 W 0.0176266
179 P 0.0305794
180 D 0.0856723
181 F 0.117065
182 G 0.0274971
183 V 0.00608567
184 P 0.0017456
185 E 9.36707e-05
186 S 1.20354e-05
187 P 4.53375e-06
188 A 2.12097e-07
189 S 5.34416e-06
190 F 0.000587455
191 L 7.89747e-06
192 N 3.4673e-07
193 F 0.000266085
194 L 0.00141224
195 F 0.000133427
196 K 0.000301226
197 V 0.00468824
198 R 0.00313763
199 E 0.000816052
200 S 0.0026757
201 G 0.0184582
202 S 0.037097
203 L 0.0543669
204 S 0.0610915
205 P 0.0690748
206 E 0.0424703
207 H 0.0648267
208 G 0.0574649
209 P 0.0577609
210 V 0.0438807
211 V 0.0116723
212 V 0.00582777
213 H 0.0146453
214 S 0.0576836
215 S 0.0838182
216 A 0.107131
217 G 0.0560028
218 I 0.0847419
219 G 0.0719503
220 R 0.0829185
221 S 0.0280775
222 G 0.0149507
223 T 0.0118316
224 F 0.0034295
225 C 0.00409113
226 L 0.00295905
227 A 0.000942548
228 D 0.0124971
229 T 0.012285
230 C 0.00561013
231 L 0.00266086
232 L 0.0199485
233 L 0.0214773
234 M 0.00822068
235 D 0.00365892
236 K 0.0123364
237 R 0.0134209
238 K 0.00269531
239 D 0.00493791
240 P 0.00343795
241 S 0.00387074
242 S 0.0154134
243 V 0.0123375
244 D 0.0119053
245 I 0.00564838
246 K 0.00398384
247 K 0.0106819
248 V 0.0174697
249 L 0.00598401
250 L 0.00578748
251 E 0.0136464
252 M 0.00644267
253 R 0.032527
254 K 0.00751838
255 F 0.00600102
256 R 0.018588
257 M 0.0465284
258 G 0.0469877
259 L 0.0266206
260 I 0.0264838
261 Q 0.0859318
262 T 0.022654
263 A 0.00313006
264 D 0.00138906
265 Q 0.0403315
266 L 0.00180337
267 R 0.000169261
268 F 0.00049326
269 S 0.000780521
270 Y 0.00029438
271 L 4.60856e-06
272 A 2.3679e-05
273 V 0.000820682
274 I 4.3156e-05
275 E 1.57926e-06
276 G 1.13932e-05
277 A 9.42408e-05
278 K 1.26926e-06
279 F 7.21168e-06
280 I 0.000520196
281 M 0.000267727
282 G 0
283 D 0
284 S 0
285 S 0
286 V 0
287 Q 0
288 D 0
289 Q 0
290 W 9.10902e-08
291 K 0
292 E 0
293 L 0
294 S 0
295 H 0
296 E 0
297 D 0

169301
distro/test_data/concavity/1aaxa.pdb/1aaxa_concavity.dx Normal file
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31
distro/test_data/concavity/1aaxa.pdb/1aaxa_concavity.pml Normal file
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@@ -0,0 +1,31 @@
load 1aaxa_concavity_residue.pdb
bg white
set ray_shadow=0
set depth_cue=0
set ray_trace_fog=0
hide everything
remove resn hoh
select backbone, name c+n+o+ca and !het
deselect
select prot, !het
deselect
cmd.spectrum('b', 'blue_white_red', selection='prot')
color yellow, het
show sticks, het
show spheres, backbone
load 1aaxa_concavity.dx, grid_map
isomesh grid_mesh, grid_map, 0.0
color green, grid_mesh
orient
zoom grid_mesh
#ray 1200, 1200
#png 1aaxa_concavity.png

815
distro/test_data/concavity/1aaxa.pdb/1aaxa_concavity_pocket.pdb Normal file
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@@ -0,0 +1,815 @@
HETATM 0 H POC 1 0 44.123 16.927 -1.882 1.00 1.00
HETATM 1 H POC 1 0 44.123 16.927 -0.887 1.00 1.00
HETATM 2 H POC 1 0 44.123 16.927 0.107 1.00 1.00
HETATM 3 H POC 1 0 44.123 16.927 1.102 1.00 1.00
HETATM 4 H POC 1 0 44.123 16.927 2.096 1.00 1.00
HETATM 5 H POC 1 0 44.123 16.927 3.091 1.00 1.00
HETATM 6 H POC 1 0 44.123 16.927 4.085 1.00 1.00
HETATM 7 H POC 1 0 44.123 16.927 5.080 1.00 1.00
HETATM 8 H POC 1 0 44.123 15.932 5.080 1.00 1.00
HETATM 9 H POC 1 0 44.123 15.932 6.074 1.00 1.00
HETATM 10 H POC 1 0 45.118 15.932 6.074 1.00 1.00
HETATM 11 H POC 1 0 45.118 15.932 7.069 1.00 1.00
HETATM 12 H POC 1 0 46.112 15.932 7.069 1.00 1.00
HETATM 13 H POC 1 0 46.112 16.927 7.069 1.00 1.00
HETATM 14 H POC 1 0 46.112 16.927 6.074 1.00 1.00
HETATM 15 H POC 1 0 46.112 16.927 5.080 1.00 1.00
HETATM 16 H POC 1 0 46.112 16.927 4.085 1.00 1.00
HETATM 17 H POC 1 0 46.112 16.927 3.091 1.00 1.00
HETATM 18 H POC 1 0 46.112 16.927 2.096 1.00 1.00
HETATM 19 H POC 1 0 46.112 15.932 2.096 1.00 1.00
HETATM 20 H POC 1 0 46.112 14.938 2.096 1.00 1.00
HETATM 21 H POC 1 0 46.112 14.938 3.091 1.00 1.00
HETATM 22 H POC 1 0 46.112 14.938 4.085 1.00 1.00
HETATM 23 H POC 1 0 46.112 14.938 5.080 1.00 1.00
HETATM 24 H POC 1 0 46.112 14.938 6.074 1.00 1.00
HETATM 25 H POC 1 0 46.112 13.943 6.074 1.00 1.00
HETATM 26 H POC 1 0 47.107 14.938 6.074 1.00 1.00
HETATM 27 H POC 1 0 47.107 15.932 6.074 1.00 1.00
HETATM 28 H POC 1 0 47.107 15.932 5.080 1.00 1.00
HETATM 29 H POC 1 0 47.107 15.932 4.085 1.00 1.00
HETATM 30 H POC 1 0 47.107 15.932 3.091 1.00 1.00
HETATM 31 H POC 1 0 48.101 15.932 3.091 1.00 1.00
HETATM 32 H POC 1 0 48.101 16.927 3.091 1.00 1.00
HETATM 33 H POC 1 0 48.101 16.927 4.085 1.00 1.00
HETATM 34 H POC 1 0 48.101 16.927 5.080 1.00 1.00
HETATM 35 H POC 1 0 48.101 16.927 6.074 1.00 1.00
HETATM 36 H POC 1 0 48.101 17.921 5.080 1.00 1.00
HETATM 37 H POC 1 0 47.107 17.921 5.080 1.00 1.00
HETATM 38 H POC 1 0 47.107 17.921 4.085 1.00 1.00
HETATM 39 H POC 1 0 49.096 16.927 5.080 1.00 1.00
HETATM 40 H POC 1 0 49.096 15.932 5.080 1.00 1.00
HETATM 41 H POC 1 0 49.096 15.932 4.085 1.00 1.00
HETATM 42 H POC 1 0 49.096 14.938 4.085 1.00 1.00
HETATM 43 H POC 1 0 48.101 14.938 4.085 1.00 1.00
HETATM 44 H POC 1 0 48.101 14.938 5.080 1.00 1.00
HETATM 45 H POC 1 0 48.101 13.943 4.085 1.00 1.00
HETATM 46 H POC 1 0 48.101 13.943 3.091 1.00 1.00
HETATM 47 H POC 1 0 47.107 13.943 3.091 1.00 1.00
HETATM 48 H POC 1 0 47.107 13.943 2.096 1.00 1.00
HETATM 49 H POC 1 0 47.107 12.949 2.096 1.00 1.00
HETATM 50 H POC 1 0 47.107 11.954 2.096 1.00 1.00
HETATM 51 H POC 1 0 47.107 11.954 1.102 1.00 1.00
HETATM 52 H POC 1 0 47.107 10.960 1.102 1.00 1.00
HETATM 53 H POC 1 0 47.107 9.965 1.102 1.00 1.00
HETATM 54 H POC 1 0 47.107 9.965 2.096 1.00 1.00
HETATM 55 H POC 1 0 47.107 9.965 3.091 1.00 1.00
HETATM 56 H POC 1 0 47.107 10.960 3.091 1.00 1.00
HETATM 57 H POC 1 0 46.112 10.960 3.091 1.00 1.00
HETATM 58 H POC 1 0 46.112 10.960 2.096 1.00 1.00
HETATM 59 H POC 1 0 45.118 10.960 2.096 1.00 1.00
HETATM 60 H POC 1 0 45.118 10.960 1.102 1.00 1.00
HETATM 61 H POC 1 0 45.118 10.960 0.107 1.00 1.00
HETATM 62 H POC 1 0 45.118 11.954 0.107 1.00 1.00
HETATM 63 H POC 1 0 45.118 12.949 0.107 1.00 1.00
HETATM 64 H POC 1 0 45.118 12.949 1.102 1.00 1.00
HETATM 65 H POC 1 0 45.118 12.949 2.096 1.00 1.00
HETATM 66 H POC 1 0 45.118 12.949 3.091 1.00 1.00
HETATM 67 H POC 1 0 45.118 13.943 3.091 1.00 1.00
HETATM 68 H POC 1 0 45.118 13.943 4.085 1.00 1.00
HETATM 69 H POC 1 0 45.118 13.943 5.080 1.00 1.00
HETATM 70 H POC 1 0 44.123 13.943 3.091 1.00 1.00
HETATM 71 H POC 1 0 44.123 13.943 2.096 1.00 1.00
HETATM 72 H POC 1 0 44.123 13.943 1.102 1.00 1.00
HETATM 73 H POC 1 0 44.123 13.943 0.107 1.00 1.00
HETATM 74 H POC 1 0 44.123 13.943 -0.887 1.00 1.00
HETATM 75 H POC 1 0 44.123 14.938 -0.887 1.00 1.00
HETATM 76 H POC 1 0 44.123 12.949 -0.887 1.00 1.00
HETATM 77 H POC 1 0 44.123 11.954 -0.887 1.00 1.00
HETATM 78 H POC 1 0 44.123 14.938 0.107 1.00 1.00
HETATM 79 H POC 1 0 45.118 14.938 0.107 1.00 1.00
HETATM 80 H POC 1 0 45.118 14.938 1.102 1.00 1.00
HETATM 81 H POC 1 0 45.118 15.932 1.102 1.00 1.00
HETATM 82 H POC 1 0 45.118 15.932 0.107 1.00 1.00
HETATM 83 H POC 1 0 43.129 14.938 0.107 1.00 1.00
HETATM 84 H POC 1 0 43.129 14.938 1.102 1.00 1.00
HETATM 85 H POC 1 0 43.129 14.938 2.096 1.00 1.00
HETATM 86 H POC 1 0 43.129 14.938 3.091 1.00 1.00
HETATM 87 H POC 1 0 43.129 15.932 3.091 1.00 1.00
HETATM 88 H POC 1 0 43.129 15.932 4.085 1.00 1.00
HETATM 89 H POC 1 0 43.129 15.932 2.096 1.00 1.00
HETATM 90 H POC 1 0 43.129 15.932 1.102 1.00 1.00
HETATM 91 H POC 1 0 43.129 15.932 0.107 1.00 1.00
HETATM 92 H POC 1 0 43.129 13.943 0.107 1.00 1.00
HETATM 93 H POC 1 0 43.129 12.949 0.107 1.00 1.00
HETATM 94 H POC 1 0 43.129 12.949 1.102 1.00 1.00
HETATM 95 H POC 1 0 43.129 11.954 1.102 1.00 1.00
HETATM 96 H POC 1 0 43.129 10.960 1.102 1.00 1.00
HETATM 97 H POC 1 0 44.123 11.954 1.102 1.00 1.00
HETATM 98 H POC 1 0 44.123 11.954 2.096 1.00 1.00
HETATM 99 H POC 1 0 43.129 11.954 0.107 1.00 1.00
HETATM 100 H POC 1 0 44.123 14.938 1.102 1.00 1.00
HETATM 101 H POC 1 0 43.129 13.943 1.102 1.00 1.00
HETATM 102 H POC 1 0 44.123 14.938 2.096 1.00 1.00
HETATM 103 H POC 1 0 43.129 13.943 2.096 1.00 1.00
HETATM 104 H POC 1 0 44.123 14.938 3.091 1.00 1.00
HETATM 105 H POC 1 0 44.123 14.938 4.085 1.00 1.00
HETATM 106 H POC 1 0 46.112 12.949 3.091 1.00 1.00
HETATM 107 H POC 1 0 46.112 12.949 4.085 1.00 1.00
HETATM 108 H POC 1 0 47.107 12.949 4.085 1.00 1.00
HETATM 109 H POC 1 0 45.118 13.943 2.096 1.00 1.00
HETATM 110 H POC 1 0 44.123 12.949 2.096 1.00 1.00
HETATM 111 H POC 1 0 45.118 13.943 1.102 1.00 1.00
HETATM 112 H POC 1 0 46.112 13.943 1.102 1.00 1.00
HETATM 113 H POC 1 0 46.112 12.949 1.102 1.00 1.00
HETATM 114 H POC 1 0 44.123 12.949 1.102 1.00 1.00
HETATM 115 H POC 1 0 45.118 12.949 -0.887 1.00 1.00
HETATM 116 H POC 1 0 45.118 13.943 0.107 1.00 1.00
HETATM 117 H POC 1 0 46.112 12.949 0.107 1.00 1.00
HETATM 118 H POC 1 0 44.123 12.949 0.107 1.00 1.00
HETATM 119 H POC 1 0 46.112 11.954 0.107 1.00 1.00
HETATM 120 H POC 1 0 44.123 11.954 0.107 1.00 1.00
HETATM 121 H POC 1 0 45.118 9.965 0.107 1.00 1.00
HETATM 122 H POC 1 0 45.118 9.965 -0.887 1.00 1.00
HETATM 123 H POC 1 0 45.118 8.971 -0.887 1.00 1.00
HETATM 124 H POC 1 0 46.112 8.971 -0.887 1.00 1.00
HETATM 125 H POC 1 0 46.112 8.971 0.107 1.00 1.00
HETATM 126 H POC 1 0 46.112 8.971 1.102 1.00 1.00
HETATM 127 H POC 1 0 45.118 8.971 1.102 1.00 1.00
HETATM 128 H POC 1 0 44.123 8.971 1.102 1.00 1.00
HETATM 129 H POC 1 0 44.123 8.971 0.107 1.00 1.00
HETATM 130 H POC 1 0 44.123 7.976 0.107 1.00 1.00
HETATM 131 H POC 1 0 45.118 7.976 0.107 1.00 1.00
HETATM 132 H POC 1 0 43.129 8.971 0.107 1.00 1.00
HETATM 133 H POC 1 0 43.129 9.965 0.107 1.00 1.00
HETATM 134 H POC 1 0 44.123 9.965 1.102 1.00 1.00
HETATM 135 H POC 1 0 46.112 7.976 0.107 1.00 1.00
HETATM 136 H POC 1 0 47.107 8.971 0.107 1.00 1.00
HETATM 137 H POC 1 0 44.123 8.971 -0.887 1.00 1.00
HETATM 138 H POC 1 0 44.123 9.965 -0.887 1.00 1.00
HETATM 139 H POC 1 0 45.118 8.971 0.107 1.00 1.00
HETATM 140 H POC 1 0 46.112 9.965 0.107 1.00 1.00
HETATM 141 H POC 1 0 44.123 9.965 0.107 1.00 1.00
HETATM 142 H POC 1 0 46.112 10.960 0.107 1.00 1.00
HETATM 143 H POC 1 0 44.123 10.960 0.107 1.00 1.00
HETATM 144 H POC 1 0 45.118 11.954 1.102 1.00 1.00
HETATM 145 H POC 1 0 45.118 9.965 1.102 1.00 1.00
HETATM 146 H POC 1 0 44.123 10.960 1.102 1.00 1.00
HETATM 147 H POC 1 0 45.118 11.954 2.096 1.00 1.00
HETATM 148 H POC 1 0 44.123 10.960 2.096 1.00 1.00
HETATM 149 H POC 1 0 46.112 11.954 3.091 1.00 1.00
HETATM 150 H POC 1 0 47.107 8.971 2.096 1.00 1.00
HETATM 151 H POC 1 0 48.101 9.965 2.096 1.00 1.00
HETATM 152 H POC 1 0 48.101 10.960 2.096 1.00 1.00
HETATM 153 H POC 1 0 46.112 9.965 2.096 1.00 1.00
HETATM 154 H POC 1 0 46.112 9.965 1.102 1.00 1.00
HETATM 155 H POC 1 0 46.112 10.960 1.102 1.00 1.00
HETATM 156 H POC 1 0 46.112 11.954 1.102 1.00 1.00
HETATM 157 H POC 1 0 47.107 10.960 2.096 1.00 1.00
HETATM 158 H POC 1 0 46.112 11.954 2.096 1.00 1.00
HETATM 159 H POC 1 0 46.112 12.949 2.096 1.00 1.00
HETATM 160 H POC 1 0 47.107 12.949 3.091 1.00 1.00
HETATM 161 H POC 1 0 47.107 13.943 4.085 1.00 1.00
HETATM 162 H POC 1 0 47.107 13.943 5.080 1.00 1.00
HETATM 163 H POC 1 0 50.090 15.932 4.085 1.00 1.00
HETATM 164 H POC 1 0 48.101 17.921 4.085 1.00 1.00
HETATM 165 H POC 1 0 49.096 16.927 4.085 1.00 1.00
HETATM 166 H POC 1 0 48.101 14.938 3.091 1.00 1.00
HETATM 167 H POC 1 0 49.096 15.932 3.091 1.00 1.00
HETATM 168 H POC 1 0 48.101 15.932 4.085 1.00 1.00
HETATM 169 H POC 1 0 48.101 15.932 5.080 1.00 1.00
HETATM 170 H POC 1 0 48.101 15.932 6.074 1.00 1.00
HETATM 171 H POC 1 0 46.112 13.943 5.080 1.00 1.00
HETATM 172 H POC 1 0 47.107 14.938 5.080 1.00 1.00
HETATM 173 H POC 1 0 45.118 14.938 5.080 1.00 1.00
HETATM 174 H POC 1 0 46.112 13.943 4.085 1.00 1.00
HETATM 175 H POC 1 0 47.107 14.938 4.085 1.00 1.00
HETATM 176 H POC 1 0 45.118 14.938 4.085 1.00 1.00
HETATM 177 H POC 1 0 45.118 15.932 4.085 1.00 1.00
HETATM 178 H POC 1 0 45.118 15.932 3.091 1.00 1.00
HETATM 179 H POC 1 0 46.112 13.943 3.091 1.00 1.00
HETATM 180 H POC 1 0 47.107 14.938 3.091 1.00 1.00
HETATM 181 H POC 1 0 45.118 14.938 3.091 1.00 1.00
HETATM 182 H POC 1 0 46.112 13.943 2.096 1.00 1.00
HETATM 183 H POC 1 0 45.118 14.938 2.096 1.00 1.00
HETATM 184 H POC 1 0 45.118 15.932 2.096 1.00 1.00
HETATM 185 H POC 1 0 46.112 17.921 3.091 1.00 1.00
HETATM 186 H POC 1 0 46.112 15.932 3.091 1.00 1.00
HETATM 187 H POC 1 0 47.107 16.927 3.091 1.00 1.00
HETATM 188 H POC 1 0 46.112 17.921 4.085 1.00 1.00
HETATM 189 H POC 1 0 45.118 17.921 4.085 1.00 1.00
HETATM 190 H POC 1 0 45.118 17.921 5.080 1.00 1.00
HETATM 191 H POC 1 0 46.112 15.932 4.085 1.00 1.00
HETATM 192 H POC 1 0 47.107 16.927 4.085 1.00 1.00
HETATM 193 H POC 1 0 46.112 17.921 5.080 1.00 1.00
HETATM 194 H POC 1 0 46.112 15.932 5.080 1.00 1.00
HETATM 195 H POC 1 0 47.107 16.927 5.080 1.00 1.00
HETATM 196 H POC 1 0 46.112 17.921 6.074 1.00 1.00
HETATM 197 H POC 1 0 47.107 16.927 6.074 1.00 1.00
HETATM 198 H POC 1 0 46.112 14.938 7.069 1.00 1.00
HETATM 199 H POC 1 0 47.107 15.932 7.069 1.00 1.00
HETATM 200 H POC 1 0 45.118 16.927 6.074 1.00 1.00
HETATM 201 H POC 1 0 45.118 14.938 6.074 1.00 1.00
HETATM 202 H POC 1 0 46.112 15.932 6.074 1.00 1.00
HETATM 203 H POC 1 0 44.123 14.938 5.080 1.00 1.00
HETATM 204 H POC 1 0 45.118 15.932 5.080 1.00 1.00
HETATM 205 H POC 1 0 43.129 15.932 5.080 1.00 1.00
HETATM 206 H POC 1 0 45.118 16.927 5.080 1.00 1.00
HETATM 207 H POC 1 0 44.123 15.932 4.085 1.00 1.00
HETATM 208 H POC 1 0 45.118 16.927 4.085 1.00 1.00
HETATM 209 H POC 1 0 44.123 17.921 3.091 1.00 1.00
HETATM 210 H POC 1 0 43.129 17.921 3.091 1.00 1.00
HETATM 211 H POC 1 0 43.129 17.921 2.096 1.00 1.00
HETATM 212 H POC 1 0 43.129 17.921 1.102 1.00 1.00
HETATM 213 H POC 1 0 43.129 17.921 0.107 1.00 1.00
HETATM 214 H POC 1 0 43.129 17.921 -0.887 1.00 1.00
HETATM 215 H POC 1 0 43.129 18.916 0.107 1.00 1.00
HETATM 216 H POC 1 0 42.134 17.921 0.107 1.00 1.00
HETATM 217 H POC 1 0 42.134 16.927 0.107 1.00 1.00
HETATM 218 H POC 1 0 42.134 16.927 1.102 1.00 1.00
HETATM 219 H POC 1 0 42.134 16.927 2.096 1.00 1.00
HETATM 220 H POC 1 0 43.129 18.916 1.102 1.00 1.00
HETATM 221 H POC 1 0 42.134 17.921 1.102 1.00 1.00
HETATM 222 H POC 1 0 43.129 18.916 2.096 1.00 1.00
HETATM 223 H POC 1 0 42.134 17.921 2.096 1.00 1.00
HETATM 224 H POC 1 0 44.123 15.932 3.091 1.00 1.00
HETATM 225 H POC 1 0 45.118 16.927 3.091 1.00 1.00
HETATM 226 H POC 1 0 43.129 16.927 3.091 1.00 1.00
HETATM 227 H POC 1 0 44.123 17.921 2.096 1.00 1.00
HETATM 228 H POC 1 0 44.123 15.932 2.096 1.00 1.00
HETATM 229 H POC 1 0 45.118 16.927 2.096 1.00 1.00
HETATM 230 H POC 1 0 43.129 16.927 2.096 1.00 1.00
HETATM 231 H POC 1 0 44.123 17.921 1.102 1.00 1.00
HETATM 232 H POC 1 0 44.123 15.932 1.102 1.00 1.00
HETATM 233 H POC 1 0 45.118 16.927 1.102 1.00 1.00
HETATM 234 H POC 1 0 43.129 16.927 1.102 1.00 1.00
HETATM 235 H POC 1 0 44.123 17.921 0.107 1.00 1.00
HETATM 236 H POC 1 0 44.123 15.932 0.107 1.00 1.00
HETATM 237 H POC 1 0 45.118 16.927 0.107 1.00 1.00
HETATM 238 H POC 1 0 43.129 16.927 0.107 1.00 1.00
HETATM 239 H POC 1 0 44.123 17.921 -0.887 1.00 1.00
HETATM 240 H POC 1 0 44.123 15.932 -0.887 1.00 1.00
HETATM 241 H POC 1 0 45.118 16.927 -0.887 1.00 1.00
HETATM 242 H POC 1 0 43.129 16.927 -0.887 1.00 1.00
HETATM 243 H POC 1 1 52.079 7.976 2.096 0.50 0.50
HETATM 244 H POC 1 1 52.079 7.976 3.091 0.50 0.50
HETATM 245 H POC 1 1 52.079 7.976 4.085 0.50 0.50
HETATM 246 H POC 1 1 52.079 6.982 4.085 0.50 0.50
HETATM 247 H POC 1 1 52.079 6.982 5.080 0.50 0.50
HETATM 248 H POC 1 1 52.079 5.987 5.080 0.50 0.50
HETATM 249 H POC 1 1 52.079 4.993 5.080 0.50 0.50
HETATM 250 H POC 1 1 52.079 4.993 6.074 0.50 0.50
HETATM 251 H POC 1 1 52.079 3.998 6.074 0.50 0.50
HETATM 252 H POC 1 1 52.079 3.998 7.069 0.50 0.50
HETATM 253 H POC 1 1 52.079 3.004 7.069 0.50 0.50
HETATM 254 H POC 1 1 52.079 3.004 8.063 0.50 0.50
HETATM 255 H POC 1 1 52.079 3.004 9.058 0.50 0.50
HETATM 256 H POC 1 1 52.079 3.004 10.052 0.50 0.50
HETATM 257 H POC 1 1 51.085 3.004 10.052 0.50 0.50
HETATM 258 H POC 1 1 51.085 3.004 11.047 0.50 0.50
HETATM 259 H POC 1 1 51.085 3.998 10.052 0.50 0.50
HETATM 260 H POC 1 1 51.085 3.998 9.058 0.50 0.50
HETATM 261 H POC 1 1 51.085 3.998 8.063 0.50 0.50
HETATM 262 H POC 1 1 51.085 2.009 10.052 0.50 0.50
HETATM 263 H POC 1 1 51.085 2.009 9.058 0.50 0.50
HETATM 264 H POC 1 1 51.085 2.009 8.063 0.50 0.50
HETATM 265 H POC 1 1 51.085 2.009 7.069 0.50 0.50
HETATM 266 H POC 1 1 51.085 2.009 6.074 0.50 0.50
HETATM 267 H POC 1 1 51.085 2.009 5.080 0.50 0.50
HETATM 268 H POC 1 1 51.085 2.009 4.085 0.50 0.50
HETATM 269 H POC 1 1 51.085 3.004 4.085 0.50 0.50
HETATM 270 H POC 1 1 51.085 3.998 4.085 0.50 0.50
HETATM 271 H POC 1 1 51.085 3.998 5.080 0.50 0.50
HETATM 272 H POC 1 1 50.090 3.998 5.080 0.50 0.50
HETATM 273 H POC 1 1 50.090 3.998 6.074 0.50 0.50
HETATM 274 H POC 1 1 50.090 3.998 7.069 0.50 0.50
HETATM 275 H POC 1 1 50.090 3.004 7.069 0.50 0.50
HETATM 276 H POC 1 1 50.090 3.004 8.063 0.50 0.50
HETATM 277 H POC 1 1 50.090 3.004 9.058 0.50 0.50
HETATM 278 H POC 1 1 49.096 3.004 7.069 0.50 0.50
HETATM 279 H POC 1 1 49.096 3.004 6.074 0.50 0.50
HETATM 280 H POC 1 1 49.096 3.004 5.080 0.50 0.50
HETATM 281 H POC 1 1 49.096 2.009 5.080 0.50 0.50
HETATM 282 H POC 1 1 49.096 2.009 4.085 0.50 0.50
HETATM 283 H POC 1 1 49.096 1.015 4.085 0.50 0.50
HETATM 284 H POC 1 1 49.096 0.020 4.085 0.50 0.50
HETATM 285 H POC 1 1 49.096 0.020 5.080 0.50 0.50
HETATM 286 H POC 1 1 49.096 0.020 6.074 0.50 0.50
HETATM 287 H POC 1 1 49.096 0.020 7.069 0.50 0.50
HETATM 288 H POC 1 1 49.096 0.020 8.063 0.50 0.50
HETATM 289 H POC 1 1 49.096 1.015 8.063 0.50 0.50
HETATM 290 H POC 1 1 49.096 2.009 8.063 0.50 0.50
HETATM 291 H POC 1 1 50.090 1.015 8.063 0.50 0.50
HETATM 292 H POC 1 1 50.090 1.015 9.058 0.50 0.50
HETATM 293 H POC 1 1 50.090 1.015 7.069 0.50 0.50
HETATM 294 H POC 1 1 50.090 1.015 6.074 0.50 0.50
HETATM 295 H POC 1 1 50.090 1.015 5.080 0.50 0.50
HETATM 296 H POC 1 1 50.090 0.020 8.063 0.50 0.50
HETATM 297 H POC 1 1 48.101 0.020 8.063 0.50 0.50
HETATM 298 H POC 1 1 49.096 1.015 7.069 0.50 0.50
HETATM 299 H POC 1 1 48.101 1.015 7.069 0.50 0.50
HETATM 300 H POC 1 1 48.101 1.015 6.074 0.50 0.50
HETATM 301 H POC 1 1 48.101 1.015 5.080 0.50 0.50
HETATM 302 H POC 1 1 48.101 2.009 6.074 0.50 0.50
HETATM 303 H POC 1 1 48.101 2.009 7.069 0.50 0.50
HETATM 304 H POC 1 1 49.096 -0.974 7.069 0.50 0.50
HETATM 305 H POC 1 1 48.101 -0.974 7.069 0.50 0.50
HETATM 306 H POC 1 1 48.101 -0.974 6.074 0.50 0.50
HETATM 307 H POC 1 1 48.101 -0.974 5.080 0.50 0.50
HETATM 308 H POC 1 1 50.090 0.020 7.069 0.50 0.50
HETATM 309 H POC 1 1 51.085 0.020 7.069 0.50 0.50
HETATM 310 H POC 1 1 51.085 0.020 6.074 0.50 0.50
HETATM 311 H POC 1 1 51.085 0.020 5.080 0.50 0.50
HETATM 312 H POC 1 1 52.079 0.020 5.080 0.50 0.50
HETATM 313 H POC 1 1 52.079 1.015 5.080 0.50 0.50
HETATM 314 H POC 1 1 52.079 1.015 6.074 0.50 0.50
HETATM 315 H POC 1 1 52.079 1.015 7.069 0.50 0.50
HETATM 316 H POC 1 1 53.074 1.015 6.074 0.50 0.50
HETATM 317 H POC 1 1 53.074 2.009 6.074 0.50 0.50
HETATM 318 H POC 1 1 53.074 2.009 7.069 0.50 0.50
HETATM 319 H POC 1 1 53.074 2.009 5.080 0.50 0.50
HETATM 320 H POC 1 1 53.074 3.004 5.080 0.50 0.50
HETATM 321 H POC 1 1 53.074 3.004 4.085 0.50 0.50
HETATM 322 H POC 1 1 53.074 3.998 4.085 0.50 0.50
HETATM 323 H POC 1 1 53.074 3.998 5.080 0.50 0.50
HETATM 324 H POC 1 1 54.068 3.998 5.080 0.50 0.50
HETATM 325 H POC 1 1 54.068 3.004 5.080 0.50 0.50
HETATM 326 H POC 1 1 52.079 3.004 5.080 0.50 0.50
HETATM 327 H POC 1 1 53.074 3.004 6.074 0.50 0.50
HETATM 328 H POC 1 1 52.079 1.015 4.085 0.50 0.50
HETATM 329 H POC 1 1 53.074 1.015 5.080 0.50 0.50
HETATM 330 H POC 1 1 52.079 0.020 6.074 0.50 0.50
HETATM 331 H POC 1 1 48.101 0.020 7.069 0.50 0.50
HETATM 332 H POC 1 1 47.107 0.020 7.069 0.50 0.50
HETATM 333 H POC 1 1 47.107 0.020 6.074 0.50 0.50
HETATM 334 H POC 1 1 47.107 0.020 5.080 0.50 0.50
HETATM 335 H POC 1 1 49.096 1.015 6.074 0.50 0.50
HETATM 336 H POC 1 1 49.096 -0.974 6.074 0.50 0.50
HETATM 337 H POC 1 1 50.090 -0.974 6.074 0.50 0.50
HETATM 338 H POC 1 1 50.090 -0.974 5.080 0.50 0.50
HETATM 339 H POC 1 1 50.090 0.020 6.074 0.50 0.50
HETATM 340 H POC 1 1 48.101 0.020 6.074 0.50 0.50
HETATM 341 H POC 1 1 49.096 -0.974 5.080 0.50 0.50
HETATM 342 H POC 1 1 50.090 0.020 5.080 0.50 0.50
HETATM 343 H POC 1 1 48.101 0.020 5.080 0.50 0.50
HETATM 344 H POC 1 1 50.090 0.020 4.085 0.50 0.50
HETATM 345 H POC 1 1 48.101 0.020 4.085 0.50 0.50
HETATM 346 H POC 1 1 50.090 1.015 4.085 0.50 0.50
HETATM 347 H POC 1 1 50.090 1.015 3.091 0.50 0.50
HETATM 348 H POC 1 1 49.096 1.015 5.080 0.50 0.50
HETATM 349 H POC 1 1 48.101 2.009 5.080 0.50 0.50
HETATM 350 H POC 1 1 49.096 2.009 6.074 0.50 0.50
HETATM 351 H POC 1 1 49.096 2.009 7.069 0.50 0.50
HETATM 352 H POC 1 1 50.090 3.004 6.074 0.50 0.50
HETATM 353 H POC 1 1 50.090 4.993 5.080 0.50 0.50
HETATM 354 H POC 1 1 50.090 3.004 5.080 0.50 0.50
HETATM 355 H POC 1 1 49.096 3.998 5.080 0.50 0.50
HETATM 356 H POC 1 1 51.085 4.993 4.085 0.50 0.50
HETATM 357 H POC 1 1 51.085 5.987 4.085 0.50 0.50
HETATM 358 H POC 1 1 51.085 5.987 3.091 0.50 0.50
HETATM 359 H POC 1 1 51.085 6.982 3.091 0.50 0.50
HETATM 360 H POC 1 1 50.090 6.982 3.091 0.50 0.50
HETATM 361 H POC 1 1 50.090 6.982 4.085 0.50 0.50
HETATM 362 H POC 1 1 50.090 6.982 5.080 0.50 0.50
HETATM 363 H POC 1 1 49.096 6.982 5.080 0.50 0.50
HETATM 364 H POC 1 1 48.101 6.982 5.080 0.50 0.50
HETATM 365 H POC 1 1 48.101 6.982 4.085 0.50 0.50
HETATM 366 H POC 1 1 48.101 6.982 3.091 0.50 0.50
HETATM 367 H POC 1 1 48.101 7.976 4.085 0.50 0.50
HETATM 368 H POC 1 1 49.096 7.976 4.085 0.50 0.50
HETATM 369 H POC 1 1 48.101 5.987 4.085 0.50 0.50
HETATM 370 H POC 1 1 49.096 5.987 4.085 0.50 0.50
HETATM 371 H POC 1 1 47.107 6.982 4.085 0.50 0.50
HETATM 372 H POC 1 1 50.090 7.976 4.085 0.50 0.50
HETATM 373 H POC 1 1 49.096 6.982 4.085 0.50 0.50
HETATM 374 H POC 1 1 49.096 6.982 3.091 0.50 0.50
HETATM 375 H POC 1 1 52.079 5.987 3.091 0.50 0.50
HETATM 376 H POC 1 1 50.090 5.987 4.085 0.50 0.50
HETATM 377 H POC 1 1 52.079 3.998 4.085 0.50 0.50
HETATM 378 H POC 1 1 50.090 3.998 4.085 0.50 0.50
HETATM 379 H POC 1 1 52.079 3.004 4.085 0.50 0.50
HETATM 380 H POC 1 1 50.090 3.004 4.085 0.50 0.50
HETATM 381 H POC 1 1 51.085 1.015 4.085 0.50 0.50
HETATM 382 H POC 1 1 52.079 2.009 4.085 0.50 0.50
HETATM 383 H POC 1 1 50.090 2.009 4.085 0.50 0.50
HETATM 384 H POC 1 1 51.085 3.004 5.080 0.50 0.50
HETATM 385 H POC 1 1 51.085 1.015 5.080 0.50 0.50
HETATM 386 H POC 1 1 52.079 2.009 5.080 0.50 0.50
HETATM 387 H POC 1 1 50.090 2.009 5.080 0.50 0.50
HETATM 388 H POC 1 1 51.085 3.004 6.074 0.50 0.50
HETATM 389 H POC 1 1 51.085 1.015 6.074 0.50 0.50
HETATM 390 H POC 1 1 52.079 2.009 6.074 0.50 0.50
HETATM 391 H POC 1 1 50.090 2.009 6.074 0.50 0.50
HETATM 392 H POC 1 1 51.085 1.015 7.069 0.50 0.50
HETATM 393 H POC 1 1 50.090 2.009 7.069 0.50 0.50
HETATM 394 H POC 1 1 51.085 1.015 8.063 0.50 0.50
HETATM 395 H POC 1 1 50.090 2.009 8.063 0.50 0.50
HETATM 396 H POC 1 1 50.090 2.009 9.058 0.50 0.50
HETATM 397 H POC 1 1 50.090 3.004 10.052 0.50 0.50
HETATM 398 H POC 1 1 51.085 3.004 9.058 0.50 0.50
HETATM 399 H POC 1 1 52.079 2.009 8.063 0.50 0.50
HETATM 400 H POC 1 1 51.085 3.004 8.063 0.50 0.50
HETATM 401 H POC 1 1 52.079 2.009 7.069 0.50 0.50
HETATM 402 H POC 1 1 53.074 3.004 7.069 0.50 0.50
HETATM 403 H POC 1 1 51.085 3.004 7.069 0.50 0.50
HETATM 404 H POC 1 1 51.085 3.998 7.069 0.50 0.50
HETATM 405 H POC 1 1 52.079 3.004 6.074 0.50 0.50
HETATM 406 H POC 1 1 53.074 3.998 6.074 0.50 0.50
HETATM 407 H POC 1 1 51.085 3.998 6.074 0.50 0.50
HETATM 408 H POC 1 1 51.085 4.993 6.074 0.50 0.50
HETATM 409 H POC 1 1 52.079 4.993 4.085 0.50 0.50
HETATM 410 H POC 1 1 52.079 3.998 5.080 0.50 0.50
HETATM 411 H POC 1 1 53.074 4.993 5.080 0.50 0.50
HETATM 412 H POC 1 1 51.085 4.993 5.080 0.50 0.50
HETATM 413 H POC 1 1 51.085 5.987 5.080 0.50 0.50
HETATM 414 H POC 1 1 51.085 6.982 5.080 0.50 0.50
HETATM 415 H POC 1 1 52.079 5.987 4.085 0.50 0.50
HETATM 416 H POC 1 1 53.074 5.987 4.085 0.50 0.50
HETATM 417 H POC 1 1 53.074 6.982 4.085 0.50 0.50
HETATM 418 H POC 1 1 51.085 6.982 4.085 0.50 0.50
HETATM 419 H POC 1 1 51.085 7.976 4.085 0.50 0.50
HETATM 420 H POC 1 1 52.079 8.971 3.091 0.50 0.50
HETATM 421 H POC 1 1 53.074 8.971 3.091 0.50 0.50
HETATM 422 H POC 1 1 53.074 8.971 4.085 0.50 0.50
HETATM 423 H POC 1 1 53.074 8.971 2.096 0.50 0.50
HETATM 424 H POC 1 1 53.074 9.965 3.091 0.50 0.50
HETATM 425 H POC 1 1 54.068 8.971 3.091 0.50 0.50
HETATM 426 H POC 1 1 52.079 6.982 3.091 0.50 0.50
HETATM 427 H POC 1 1 53.074 7.976 3.091 0.50 0.50
HETATM 428 H POC 1 1 51.085 7.976 3.091 0.50 0.50
HETATM 429 H POC 1 2 57.052 6.982 20.992 0.25 0.25
HETATM 430 H POC 1 2 57.052 6.982 21.986 0.25 0.25
HETATM 431 H POC 1 2 57.052 6.982 22.981 0.25 0.25
HETATM 432 H POC 1 2 57.052 6.982 23.975 0.25 0.25
HETATM 433 H POC 1 2 57.052 7.976 23.975 0.25 0.25
HETATM 434 H POC 1 2 57.052 7.976 24.970 0.25 0.25
HETATM 435 H POC 1 2 56.057 7.976 24.970 0.25 0.25
HETATM 436 H POC 1 2 56.057 6.982 24.970 0.25 0.25
HETATM 437 H POC 1 2 55.063 6.982 24.970 0.25 0.25
HETATM 438 H POC 1 2 55.063 6.982 23.975 0.25 0.25
HETATM 439 H POC 1 2 55.063 6.982 22.981 0.25 0.25
HETATM 440 H POC 1 2 55.063 7.976 22.981 0.25 0.25
HETATM 441 H POC 1 2 55.063 7.976 21.986 0.25 0.25
HETATM 442 H POC 1 2 56.057 7.976 21.986 0.25 0.25
HETATM 443 H POC 1 2 56.057 7.976 20.992 0.25 0.25
HETATM 444 H POC 1 2 56.057 8.971 21.986 0.25 0.25
HETATM 445 H POC 1 2 56.057 8.971 22.981 0.25 0.25
HETATM 446 H POC 1 2 56.057 8.971 23.975 0.25 0.25
HETATM 447 H POC 1 2 55.063 8.971 23.975 0.25 0.25
HETATM 448 H POC 1 2 56.057 9.965 22.981 0.25 0.25
HETATM 449 H POC 1 2 57.052 8.971 22.981 0.25 0.25
HETATM 450 H POC 1 2 58.046 8.971 22.981 0.25 0.25
HETATM 451 H POC 1 2 58.046 8.971 23.975 0.25 0.25
HETATM 452 H POC 1 2 59.041 8.971 23.975 0.25 0.25
HETATM 453 H POC 1 2 59.041 8.971 24.970 0.25 0.25
HETATM 454 H POC 1 2 59.041 9.965 24.970 0.25 0.25
HETATM 455 H POC 1 2 59.041 9.965 25.964 0.25 0.25
HETATM 456 H POC 1 2 59.041 9.965 26.959 0.25 0.25
HETATM 457 H POC 1 2 59.041 9.965 27.953 0.25 0.25
HETATM 458 H POC 1 2 59.041 9.965 28.948 0.25 0.25
HETATM 459 H POC 1 2 59.041 10.960 28.948 0.25 0.25
HETATM 460 H POC 1 2 59.041 10.960 29.942 0.25 0.25
HETATM 461 H POC 1 2 59.041 11.954 29.942 0.25 0.25
HETATM 462 H POC 1 2 58.046 11.954 29.942 0.25 0.25
HETATM 463 H POC 1 2 58.046 11.954 28.948 0.25 0.25
HETATM 464 H POC 1 2 57.052 11.954 29.942 0.25 0.25
HETATM 465 H POC 1 2 57.052 10.960 29.942 0.25 0.25
HETATM 466 H POC 1 2 57.052 10.960 30.937 0.25 0.25
HETATM 467 H POC 1 2 58.046 10.960 30.937 0.25 0.25
HETATM 468 H POC 1 2 57.052 10.960 28.948 0.25 0.25
HETATM 469 H POC 1 2 57.052 9.965 29.942 0.25 0.25
HETATM 470 H POC 1 2 58.046 9.965 29.942 0.25 0.25
HETATM 471 H POC 1 2 56.057 10.960 29.942 0.25 0.25
HETATM 472 H POC 1 2 60.035 10.960 29.942 0.25 0.25
HETATM 473 H POC 1 2 58.046 10.960 29.942 0.25 0.25
HETATM 474 H POC 1 2 59.041 11.954 28.948 0.25 0.25
HETATM 475 H POC 1 2 59.041 11.954 27.953 0.25 0.25
HETATM 476 H POC 1 2 59.041 11.954 26.959 0.25 0.25
HETATM 477 H POC 1 2 60.035 11.954 26.959 0.25 0.25
HETATM 478 H POC 1 2 60.035 11.954 25.964 0.25 0.25
HETATM 479 H POC 1 2 60.035 10.960 25.964 0.25 0.25
HETATM 480 H POC 1 2 60.035 10.960 24.970 0.25 0.25
HETATM 481 H POC 1 2 60.035 10.960 23.975 0.25 0.25
HETATM 482 H POC 1 2 60.035 9.965 23.975 0.25 0.25
HETATM 483 H POC 1 2 60.035 9.965 22.981 0.25 0.25
HETATM 484 H POC 1 2 60.035 8.971 22.981 0.25 0.25
HETATM 485 H POC 1 2 60.035 8.971 21.986 0.25 0.25
HETATM 486 H POC 1 2 60.035 7.976 21.986 0.25 0.25
HETATM 487 H POC 1 2 60.035 6.982 21.986 0.25 0.25
HETATM 488 H POC 1 2 60.035 6.982 22.981 0.25 0.25
HETATM 489 H POC 1 2 60.035 6.982 23.975 0.25 0.25
HETATM 490 H POC 1 2 60.035 7.976 23.975 0.25 0.25
HETATM 491 H POC 1 2 60.035 7.976 24.970 0.25 0.25
HETATM 492 H POC 1 2 61.030 7.976 24.970 0.25 0.25
HETATM 493 H POC 1 2 61.030 7.976 25.964 0.25 0.25
HETATM 494 H POC 1 2 61.030 8.971 25.964 0.25 0.25
HETATM 495 H POC 1 2 61.030 8.971 26.959 0.25 0.25
HETATM 496 H POC 1 2 61.030 9.965 26.959 0.25 0.25
HETATM 497 H POC 1 2 61.030 9.965 27.953 0.25 0.25
HETATM 498 H POC 1 2 61.030 10.960 27.953 0.25 0.25
HETATM 499 H POC 1 2 61.030 10.960 28.948 0.25 0.25
HETATM 500 H POC 1 2 61.030 11.954 27.953 0.25 0.25
HETATM 501 H POC 1 2 61.030 12.949 27.953 0.25 0.25
HETATM 502 H POC 1 2 60.035 12.949 27.953 0.25 0.25
HETATM 503 H POC 1 2 60.035 12.949 28.948 0.25 0.25
HETATM 504 H POC 1 2 60.035 13.943 27.953 0.25 0.25
HETATM 505 H POC 1 2 60.035 10.960 27.953 0.25 0.25
HETATM 506 H POC 1 2 61.030 10.960 26.959 0.25 0.25
HETATM 507 H POC 1 2 62.024 10.960 26.959 0.25 0.25
HETATM 508 H POC 1 2 62.024 9.965 26.959 0.25 0.25
HETATM 509 H POC 1 2 62.024 9.965 25.964 0.25 0.25
HETATM 510 H POC 1 2 62.024 9.965 24.970 0.25 0.25
HETATM 511 H POC 1 2 62.024 9.965 23.975 0.25 0.25
HETATM 512 H POC 1 2 62.024 8.971 23.975 0.25 0.25
HETATM 513 H POC 1 2 62.024 8.971 22.981 0.25 0.25
HETATM 514 H POC 1 2 62.024 7.976 23.975 0.25 0.25
HETATM 515 H POC 1 2 61.030 8.971 23.975 0.25 0.25
HETATM 516 H POC 1 2 62.024 8.971 24.970 0.25 0.25
HETATM 517 H POC 1 2 61.030 9.965 24.970 0.25 0.25
HETATM 518 H POC 1 2 60.035 8.971 26.959 0.25 0.25
HETATM 519 H POC 1 2 61.030 9.965 25.964 0.25 0.25
HETATM 520 H POC 1 2 62.024 8.971 25.964 0.25 0.25
HETATM 521 H POC 1 2 60.035 8.971 25.964 0.25 0.25
HETATM 522 H POC 1 2 61.030 8.971 24.970 0.25 0.25
HETATM 523 H POC 1 2 61.030 7.976 23.975 0.25 0.25
HETATM 524 H POC 1 2 61.030 7.976 22.981 0.25 0.25
HETATM 525 H POC 1 2 61.030 6.982 23.975 0.25 0.25
HETATM 526 H POC 1 2 59.041 6.982 23.975 0.25 0.25
HETATM 527 H POC 1 2 59.041 6.982 22.981 0.25 0.25
HETATM 528 H POC 1 2 59.041 7.976 22.981 0.25 0.25
HETATM 529 H POC 1 2 59.041 5.987 22.981 0.25 0.25
HETATM 530 H POC 1 2 59.041 5.987 21.986 0.25 0.25
HETATM 531 H POC 1 2 58.046 5.987 21.986 0.25 0.25
HETATM 532 H POC 1 2 58.046 5.987 22.981 0.25 0.25
HETATM 533 H POC 1 2 59.041 6.982 21.986 0.25 0.25
HETATM 534 H POC 1 2 59.041 6.982 20.992 0.25 0.25
HETATM 535 H POC 1 2 59.041 7.976 21.986 0.25 0.25
HETATM 536 H POC 1 2 58.046 7.976 21.986 0.25 0.25
HETATM 537 H POC 1 2 61.030 8.971 21.986 0.25 0.25
HETATM 538 H POC 1 2 60.035 7.976 22.981 0.25 0.25
HETATM 539 H POC 1 2 61.030 8.971 22.981 0.25 0.25
HETATM 540 H POC 1 2 61.030 9.965 22.981 0.25 0.25
HETATM 541 H POC 1 2 61.030 9.965 23.975 0.25 0.25
HETATM 542 H POC 1 2 61.030 10.960 23.975 0.25 0.25
HETATM 543 H POC 1 2 61.030 10.960 24.970 0.25 0.25
HETATM 544 H POC 1 2 61.030 10.960 25.964 0.25 0.25
HETATM 545 H POC 1 2 60.035 12.949 26.959 0.25 0.25
HETATM 546 H POC 1 2 60.035 10.960 26.959 0.25 0.25
HETATM 547 H POC 1 2 61.030 11.954 26.959 0.25 0.25
HETATM 548 H POC 1 2 59.041 12.949 27.953 0.25 0.25
HETATM 549 H POC 1 2 60.035 11.954 27.953 0.25 0.25
HETATM 550 H POC 1 2 59.041 12.949 28.948 0.25 0.25
HETATM 551 H POC 1 2 60.035 11.954 28.948 0.25 0.25
HETATM 552 H POC 1 2 60.035 10.960 28.948 0.25 0.25
HETATM 553 H POC 1 2 58.046 10.960 28.948 0.25 0.25
HETATM 554 H POC 1 2 58.046 10.960 27.953 0.25 0.25
HETATM 555 H POC 1 2 60.035 9.965 28.948 0.25 0.25
HETATM 556 H POC 1 2 58.046 9.965 28.948 0.25 0.25
HETATM 557 H POC 1 2 59.041 10.960 27.953 0.25 0.25
HETATM 558 H POC 1 2 60.035 9.965 27.953 0.25 0.25
HETATM 559 H POC 1 2 59.041 10.960 26.959 0.25 0.25
HETATM 560 H POC 1 2 60.035 9.965 26.959 0.25 0.25
HETATM 561 H POC 1 2 59.041 10.960 25.964 0.25 0.25
HETATM 562 H POC 1 2 60.035 9.965 25.964 0.25 0.25
HETATM 563 H POC 1 2 60.035 9.965 24.970 0.25 0.25
HETATM 564 H POC 1 2 59.041 7.976 24.970 0.25 0.25
HETATM 565 H POC 1 2 60.035 8.971 24.970 0.25 0.25
HETATM 566 H POC 1 2 59.041 9.965 23.975 0.25 0.25
HETATM 567 H POC 1 2 59.041 7.976 23.975 0.25 0.25
HETATM 568 H POC 1 2 60.035 8.971 23.975 0.25 0.25
HETATM 569 H POC 1 2 58.046 7.976 22.981 0.25 0.25
HETATM 570 H POC 1 2 59.041 8.971 22.981 0.25 0.25
HETATM 571 H POC 1 2 57.052 8.971 21.986 0.25 0.25
HETATM 572 H POC 1 2 55.063 8.971 22.981 0.25 0.25
HETATM 573 H POC 1 2 56.057 7.976 22.981 0.25 0.25
HETATM 574 H POC 1 2 55.063 5.987 22.981 0.25 0.25
HETATM 575 H POC 1 2 56.057 5.987 22.981 0.25 0.25
HETATM 576 H POC 1 2 56.057 5.987 23.975 0.25 0.25
HETATM 577 H POC 1 2 54.068 5.987 22.981 0.25 0.25
HETATM 578 H POC 1 2 54.068 5.987 23.975 0.25 0.25
HETATM 579 H POC 1 2 54.068 5.987 24.970 0.25 0.25
HETATM 580 H POC 1 2 54.068 4.993 24.970 0.25 0.25
HETATM 581 H POC 1 2 54.068 4.993 23.975 0.25 0.25
HETATM 582 H POC 1 2 54.068 3.998 23.975 0.25 0.25
HETATM 583 H POC 1 2 53.074 3.998 23.975 0.25 0.25
HETATM 584 H POC 1 2 52.079 3.998 23.975 0.25 0.25
HETATM 585 H POC 1 2 52.079 3.998 24.970 0.25 0.25
HETATM 586 H POC 1 2 52.079 3.998 22.981 0.25 0.25
HETATM 587 H POC 1 2 52.079 4.993 23.975 0.25 0.25
HETATM 588 H POC 1 2 52.079 3.004 23.975 0.25 0.25
HETATM 589 H POC 1 2 51.085 3.998 23.975 0.25 0.25
HETATM 590 H POC 1 2 55.063 4.993 23.975 0.25 0.25
HETATM 591 H POC 1 2 53.074 4.993 23.975 0.25 0.25
HETATM 592 H POC 1 2 53.074 5.987 23.975 0.25 0.25
HETATM 593 H POC 1 2 54.068 4.993 22.981 0.25 0.25
HETATM 594 H POC 1 2 55.063 7.976 23.975 0.25 0.25
HETATM 595 H POC 1 2 54.068 7.976 23.975 0.25 0.25
HETATM 596 H POC 1 2 55.063 5.987 23.975 0.25 0.25
HETATM 597 H POC 1 2 54.068 6.982 23.975 0.25 0.25
HETATM 598 H POC 1 2 55.063 5.987 24.970 0.25 0.25
HETATM 599 H POC 1 2 55.063 7.976 24.970 0.25 0.25
HETATM 600 H POC 1 2 57.052 8.971 23.975 0.25 0.25
HETATM 601 H POC 1 2 58.046 7.976 23.975 0.25 0.25
HETATM 602 H POC 1 2 56.057 7.976 23.975 0.25 0.25
HETATM 603 H POC 1 2 58.046 6.982 23.975 0.25 0.25
HETATM 604 H POC 1 2 56.057 6.982 23.975 0.25 0.25
HETATM 605 H POC 1 2 57.052 7.976 22.981 0.25 0.25
HETATM 606 H POC 1 2 57.052 5.987 22.981 0.25 0.25
HETATM 607 H POC 1 2 58.046 6.982 22.981 0.25 0.25
HETATM 608 H POC 1 2 56.057 6.982 22.981 0.25 0.25
HETATM 609 H POC 1 2 57.052 7.976 21.986 0.25 0.25
HETATM 610 H POC 1 2 57.052 5.987 21.986 0.25 0.25
HETATM 611 H POC 1 2 58.046 6.982 21.986 0.25 0.25
HETATM 612 H POC 1 2 56.057 6.982 21.986 0.25 0.25
HETATM 613 H POC 1 2 57.052 7.976 20.992 0.25 0.25
HETATM 614 H POC 1 2 58.046 6.982 20.992 0.25 0.25
HETATM 615 H POC 1 3 43.129 14.938 23.975 0.75 0.75
HETATM 616 H POC 1 3 43.129 14.938 24.970 0.75 0.75
HETATM 617 H POC 1 3 43.129 14.938 25.964 0.75 0.75
HETATM 618 H POC 1 3 43.129 14.938 26.959 0.75 0.75
HETATM 619 H POC 1 3 43.129 14.938 27.953 0.75 0.75
HETATM 620 H POC 1 3 43.129 13.943 27.953 0.75 0.75
HETATM 621 H POC 1 3 43.129 13.943 28.948 0.75 0.75
HETATM 622 H POC 1 3 43.129 12.949 28.948 0.75 0.75
HETATM 623 H POC 1 3 43.129 11.954 28.948 0.75 0.75
HETATM 624 H POC 1 3 43.129 11.954 29.942 0.75 0.75
HETATM 625 H POC 1 3 43.129 10.960 29.942 0.75 0.75
HETATM 626 H POC 1 3 43.129 9.965 29.942 0.75 0.75
HETATM 627 H POC 1 3 43.129 9.965 28.948 0.75 0.75
HETATM 628 H POC 1 3 43.129 9.965 27.953 0.75 0.75
HETATM 629 H POC 1 3 43.129 9.965 26.959 0.75 0.75
HETATM 630 H POC 1 3 43.129 10.960 26.959 0.75 0.75
HETATM 631 H POC 1 3 43.129 11.954 26.959 0.75 0.75
HETATM 632 H POC 1 3 43.129 11.954 25.964 0.75 0.75
HETATM 633 H POC 1 3 43.129 12.949 25.964 0.75 0.75
HETATM 634 H POC 1 3 43.129 12.949 24.970 0.75 0.75
HETATM 635 H POC 1 3 44.123 12.949 24.970 0.75 0.75
HETATM 636 H POC 1 3 44.123 13.943 24.970 0.75 0.75
HETATM 637 H POC 1 3 44.123 13.943 25.964 0.75 0.75
HETATM 638 H POC 1 3 44.123 13.943 26.959 0.75 0.75
HETATM 639 H POC 1 3 44.123 12.949 26.959 0.75 0.75
HETATM 640 H POC 1 3 44.123 12.949 27.953 0.75 0.75
HETATM 641 H POC 1 3 44.123 11.954 27.953 0.75 0.75
HETATM 642 H POC 1 3 44.123 10.960 27.953 0.75 0.75
HETATM 643 H POC 1 3 44.123 10.960 28.948 0.75 0.75
HETATM 644 H POC 1 3 45.118 10.960 28.948 0.75 0.75
HETATM 645 H POC 1 3 45.118 11.954 28.948 0.75 0.75
HETATM 646 H POC 1 3 45.118 12.949 28.948 0.75 0.75
HETATM 647 H POC 1 3 45.118 12.949 29.942 0.75 0.75
HETATM 648 H POC 1 3 45.118 13.943 29.942 0.75 0.75
HETATM 649 H POC 1 3 46.112 13.943 29.942 0.75 0.75
HETATM 650 H POC 1 3 46.112 13.943 28.948 0.75 0.75
HETATM 651 H POC 1 3 46.112 13.943 27.953 0.75 0.75
HETATM 652 H POC 1 3 46.112 12.949 27.953 0.75 0.75
HETATM 653 H POC 1 3 45.118 13.943 27.953 0.75 0.75
HETATM 654 H POC 1 3 45.118 14.938 27.953 0.75 0.75
HETATM 655 H POC 1 3 45.118 14.938 28.948 0.75 0.75
HETATM 656 H POC 1 3 45.118 14.938 26.959 0.75 0.75
HETATM 657 H POC 1 3 45.118 14.938 25.964 0.75 0.75
HETATM 658 H POC 1 3 45.118 14.938 24.970 0.75 0.75
HETATM 659 H POC 1 3 46.112 14.938 28.948 0.75 0.75
HETATM 660 H POC 1 3 47.107 13.943 28.948 0.75 0.75
HETATM 661 H POC 1 3 44.123 12.949 29.942 0.75 0.75
HETATM 662 H POC 1 3 45.118 13.943 28.948 0.75 0.75
HETATM 663 H POC 1 3 46.112 12.949 28.948 0.75 0.75
HETATM 664 H POC 1 3 45.118 9.965 28.948 0.75 0.75
HETATM 665 H POC 1 3 45.118 9.965 29.942 0.75 0.75
HETATM 666 H POC 1 3 45.118 8.971 29.942 0.75 0.75
HETATM 667 H POC 1 3 46.112 8.971 29.942 0.75 0.75
HETATM 668 H POC 1 3 46.112 8.971 28.948 0.75 0.75
HETATM 669 H POC 1 3 46.112 8.971 27.953 0.75 0.75
HETATM 670 H POC 1 3 46.112 8.971 26.959 0.75 0.75
HETATM 671 H POC 1 3 46.112 7.976 26.959 0.75 0.75
HETATM 672 H POC 1 3 47.107 7.976 26.959 0.75 0.75
HETATM 673 H POC 1 3 47.107 7.976 27.953 0.75 0.75
HETATM 674 H POC 1 3 47.107 7.976 28.948 0.75 0.75
HETATM 675 H POC 1 3 47.107 7.976 29.942 0.75 0.75
HETATM 676 H POC 1 3 47.107 6.982 28.948 0.75 0.75
HETATM 677 H POC 1 3 46.112 6.982 28.948 0.75 0.75
HETATM 678 H POC 1 3 46.112 6.982 27.953 0.75 0.75
HETATM 679 H POC 1 3 45.118 6.982 27.953 0.75 0.75
HETATM 680 H POC 1 3 45.118 7.976 27.953 0.75 0.75
HETATM 681 H POC 1 3 45.118 7.976 28.948 0.75 0.75
HETATM 682 H POC 1 3 44.123 7.976 27.953 0.75 0.75
HETATM 683 H POC 1 3 44.123 8.971 27.953 0.75 0.75
HETATM 684 H POC 1 3 44.123 8.971 28.948 0.75 0.75
HETATM 685 H POC 1 3 44.123 8.971 26.959 0.75 0.75
HETATM 686 H POC 1 3 43.129 7.976 27.953 0.75 0.75
HETATM 687 H POC 1 3 48.101 7.976 28.948 0.75 0.75
HETATM 688 H POC 1 3 47.107 6.982 27.953 0.75 0.75
HETATM 689 H POC 1 3 48.101 7.976 27.953 0.75 0.75
HETATM 690 H POC 1 3 47.107 7.976 25.964 0.75 0.75
HETATM 691 H POC 1 3 47.107 6.982 26.959 0.75 0.75
HETATM 692 H POC 1 3 48.101 7.976 26.959 0.75 0.75
HETATM 693 H POC 1 3 45.118 7.976 26.959 0.75 0.75
HETATM 694 H POC 1 3 47.107 8.971 26.959 0.75 0.75
HETATM 695 H POC 1 3 45.118 8.971 26.959 0.75 0.75
HETATM 696 H POC 1 3 45.118 9.965 26.959 0.75 0.75
HETATM 697 H POC 1 3 46.112 9.965 27.953 0.75 0.75
HETATM 698 H POC 1 3 46.112 7.976 27.953 0.75 0.75
HETATM 699 H POC 1 3 47.107 8.971 27.953 0.75 0.75
HETATM 700 H POC 1 3 45.118 8.971 27.953 0.75 0.75
HETATM 701 H POC 1 3 46.112 7.976 28.948 0.75 0.75
HETATM 702 H POC 1 3 47.107 8.971 28.948 0.75 0.75
HETATM 703 H POC 1 3 46.112 7.976 29.942 0.75 0.75
HETATM 704 H POC 1 3 45.118 9.965 27.953 0.75 0.75
HETATM 705 H POC 1 3 45.118 8.971 28.948 0.75 0.75
HETATM 706 H POC 1 3 46.112 9.965 28.948 0.75 0.75
HETATM 707 H POC 1 3 45.118 10.960 27.953 0.75 0.75
HETATM 708 H POC 1 3 45.118 11.954 27.953 0.75 0.75
HETATM 709 H POC 1 3 45.118 11.954 26.959 0.75 0.75
HETATM 710 H POC 1 3 45.118 12.949 27.953 0.75 0.75
HETATM 711 H POC 1 3 45.118 12.949 26.959 0.75 0.75
HETATM 712 H POC 1 3 45.118 12.949 25.964 0.75 0.75
HETATM 713 H POC 1 3 45.118 13.943 26.959 0.75 0.75
HETATM 714 H POC 1 3 45.118 13.943 25.964 0.75 0.75
HETATM 715 H POC 1 3 42.134 12.949 24.970 0.75 0.75
HETATM 716 H POC 1 3 42.134 13.943 24.970 0.75 0.75
HETATM 717 H POC 1 3 42.134 13.943 25.964 0.75 0.75
HETATM 718 H POC 1 3 42.134 13.943 26.959 0.75 0.75
HETATM 719 H POC 1 3 42.134 12.949 26.959 0.75 0.75
HETATM 720 H POC 1 3 42.134 12.949 27.953 0.75 0.75
HETATM 721 H POC 1 3 42.134 11.954 27.953 0.75 0.75
HETATM 722 H POC 1 3 42.134 10.960 27.953 0.75 0.75
HETATM 723 H POC 1 3 42.134 10.960 28.948 0.75 0.75
HETATM 724 H POC 1 3 41.140 10.960 28.948 0.75 0.75
HETATM 725 H POC 1 3 41.140 10.960 29.942 0.75 0.75
HETATM 726 H POC 1 3 41.140 9.965 29.942 0.75 0.75
HETATM 727 H POC 1 3 41.140 11.954 28.948 0.75 0.75
HETATM 728 H POC 1 3 41.140 9.965 28.948 0.75 0.75
HETATM 729 H POC 1 3 41.140 9.965 27.953 0.75 0.75
HETATM 730 H POC 1 3 41.140 9.965 26.959 0.75 0.75
HETATM 731 H POC 1 3 41.140 10.960 26.959 0.75 0.75
HETATM 732 H POC 1 3 41.140 11.954 26.959 0.75 0.75
HETATM 733 H POC 1 3 41.140 8.971 27.953 0.75 0.75
HETATM 734 H POC 1 3 42.134 8.971 27.953 0.75 0.75
HETATM 735 H POC 1 3 42.134 8.971 28.948 0.75 0.75
HETATM 736 H POC 1 3 40.145 9.965 27.953 0.75 0.75
HETATM 737 H POC 1 3 41.140 8.971 28.948 0.75 0.75
HETATM 738 H POC 1 3 40.145 9.965 28.948 0.75 0.75
HETATM 739 H POC 1 3 40.145 10.960 28.948 0.75 0.75
HETATM 740 H POC 1 3 41.140 10.960 27.953 0.75 0.75
HETATM 741 H POC 1 3 41.140 11.954 27.953 0.75 0.75
HETATM 742 H POC 1 3 41.140 12.949 27.953 0.75 0.75
HETATM 743 H POC 1 3 41.140 13.943 27.953 0.75 0.75
HETATM 744 H POC 1 3 41.140 12.949 26.959 0.75 0.75
HETATM 745 H POC 1 3 41.140 12.949 25.964 0.75 0.75
HETATM 746 H POC 1 3 41.140 13.943 26.959 0.75 0.75
HETATM 747 H POC 1 3 41.140 14.938 26.959 0.75 0.75
HETATM 748 H POC 1 3 41.140 14.938 25.964 0.75 0.75
HETATM 749 H POC 1 3 41.140 15.932 25.964 0.75 0.75
HETATM 750 H POC 1 3 41.140 15.932 24.970 0.75 0.75
HETATM 751 H POC 1 3 41.140 16.927 25.964 0.75 0.75
HETATM 752 H POC 1 3 41.140 16.927 26.959 0.75 0.75
HETATM 753 H POC 1 3 42.134 15.932 25.964 0.75 0.75
HETATM 754 H POC 1 3 42.134 15.932 26.959 0.75 0.75
HETATM 755 H POC 1 3 40.145 15.932 25.964 0.75 0.75
HETATM 756 H POC 1 3 40.145 15.932 26.959 0.75 0.75
HETATM 757 H POC 1 3 41.140 15.932 26.959 0.75 0.75
HETATM 758 H POC 1 3 41.140 15.932 27.953 0.75 0.75
HETATM 759 H POC 1 3 41.140 13.943 25.964 0.75 0.75
HETATM 760 H POC 1 3 44.123 12.949 25.964 0.75 0.75
HETATM 761 H POC 1 3 42.134 12.949 25.964 0.75 0.75
HETATM 762 H POC 1 3 44.123 11.954 25.964 0.75 0.75
HETATM 763 H POC 1 3 42.134 11.954 25.964 0.75 0.75
HETATM 764 H POC 1 3 42.134 10.960 25.964 0.75 0.75
HETATM 765 H POC 1 3 43.129 12.949 26.959 0.75 0.75
HETATM 766 H POC 1 3 44.123 11.954 26.959 0.75 0.75
HETATM 767 H POC 1 3 42.134 11.954 26.959 0.75 0.75
HETATM 768 H POC 1 3 44.123 10.960 26.959 0.75 0.75
HETATM 769 H POC 1 3 42.134 10.960 26.959 0.75 0.75
HETATM 770 H POC 1 3 43.129 8.971 26.959 0.75 0.75
HETATM 771 H POC 1 3 44.123 9.965 26.959 0.75 0.75
HETATM 772 H POC 1 3 42.134 9.965 26.959 0.75 0.75
HETATM 773 H POC 1 3 43.129 10.960 27.953 0.75 0.75
HETATM 774 H POC 1 3 43.129 8.971 27.953 0.75 0.75
HETATM 775 H POC 1 3 44.123 9.965 27.953 0.75 0.75
HETATM 776 H POC 1 3 42.134 9.965 27.953 0.75 0.75
HETATM 777 H POC 1 3 43.129 8.971 28.948 0.75 0.75
HETATM 778 H POC 1 3 44.123 9.965 28.948 0.75 0.75
HETATM 779 H POC 1 3 42.134 9.965 28.948 0.75 0.75
HETATM 780 H POC 1 3 44.123 9.965 29.942 0.75 0.75
HETATM 781 H POC 1 3 42.134 9.965 29.942 0.75 0.75
HETATM 782 H POC 1 3 44.123 10.960 29.942 0.75 0.75
HETATM 783 H POC 1 3 42.134 10.960 29.942 0.75 0.75
HETATM 784 H POC 1 3 44.123 11.954 29.942 0.75 0.75
HETATM 785 H POC 1 3 42.134 11.954 29.942 0.75 0.75
HETATM 786 H POC 1 3 43.129 11.954 27.953 0.75 0.75
HETATM 787 H POC 1 3 43.129 10.960 28.948 0.75 0.75
HETATM 788 H POC 1 3 44.123 11.954 28.948 0.75 0.75
HETATM 789 H POC 1 3 42.134 11.954 28.948 0.75 0.75
HETATM 790 H POC 1 3 44.123 12.949 28.948 0.75 0.75
HETATM 791 H POC 1 3 42.134 12.949 28.948 0.75 0.75
HETATM 792 H POC 1 3 44.123 13.943 28.948 0.75 0.75
HETATM 793 H POC 1 3 42.134 13.943 28.948 0.75 0.75
HETATM 794 H POC 1 3 43.129 12.949 27.953 0.75 0.75
HETATM 795 H POC 1 3 44.123 13.943 27.953 0.75 0.75
HETATM 796 H POC 1 3 42.134 13.943 27.953 0.75 0.75
HETATM 797 H POC 1 3 44.123 14.938 27.953 0.75 0.75
HETATM 798 H POC 1 3 42.134 14.938 27.953 0.75 0.75
HETATM 799 H POC 1 3 43.129 15.932 26.959 0.75 0.75
HETATM 800 H POC 1 3 44.123 15.932 26.959 0.75 0.75
HETATM 801 H POC 1 3 44.123 15.932 25.964 0.75 0.75
HETATM 802 H POC 1 3 44.123 15.932 24.970 0.75 0.75
HETATM 803 H POC 1 3 43.129 13.943 26.959 0.75 0.75
HETATM 804 H POC 1 3 44.123 14.938 26.959 0.75 0.75
HETATM 805 H POC 1 3 42.134 14.938 26.959 0.75 0.75
HETATM 806 H POC 1 3 43.129 15.932 25.964 0.75 0.75
HETATM 807 H POC 1 3 43.129 13.943 25.964 0.75 0.75
HETATM 808 H POC 1 3 44.123 14.938 25.964 0.75 0.75
HETATM 809 H POC 1 3 42.134 14.938 25.964 0.75 0.75
HETATM 810 H POC 1 3 43.129 15.932 24.970 0.75 0.75
HETATM 811 H POC 1 3 43.129 13.943 24.970 0.75 0.75
HETATM 812 H POC 1 3 44.123 14.938 24.970 0.75 0.75
HETATM 813 H POC 1 3 42.134 14.938 24.970 0.75 0.75
HETATM 814 H POC 1 3 44.123 14.938 23.975 0.75 0.75

2533
distro/test_data/concavity/1aaxa.pdb/1aaxa_concavity_residue.pdb Normal file
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371
distro/test_data/concavity/1nlua.pdb/1nlua_A_concavity.scores Normal file
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# 1nlua_A_concavity.scores
# concavity -v -cavity_rank_method 1 -print_grid_pdb 1 ../../1nlua.pdb concavity
1 G 2.71752e-08
2 T 1.48977e-05
3 A 0.00026059
4 K 0.000630303
5 G 0.00108589
6 H 0.000900354
7 N 0.000126588
8 P 0.000890697
9 T 1.75378e-05
10 E 6.02577e-06
11 F 0.000997699
12 P 4.02177e-07
13 T 1.10631e-09
14 I 8.24911e-06
15 Y 4.43566e-05
16 D 0
17 A 0
18 S 0
19 S 0
20 A 0
21 P 0
22 T 0
23 A 0
24 A 0
25 N 0
26 T 0
27 T 0
28 V 7.3995e-06
29 G 0.000226066
30 I 0.00745747
31 I 0.0270448
32 T 0.03511
33 I 0.109997
34 G 0.0277004
35 G 0.0138285
36 V 0.00563063
37 S 0.00113146
38 Q 0.00518692
39 T 0.0149379
40 L 0.000320765
41 Q 3.42712e-05
42 D 0.00943756
43 L 0.000197195
44 Q 1.00741e-08
45 Q 0.000492081
46 F 0.000124134
47 T 0
48 S 0
49 A 3.17793e-07
50 N 3.95374e-06
51 G 0
52 L 0
53 A 0
54 S 0
55 V 0
56 N 0
57 T 0
58 Q 0
59 T 3.58149e-06
60 I 9.17559e-05
61 Q 2.95644e-05
62 T 0.000520955
63 G 6.37728e-05
64 S 1.17925e-05
65 S 4.31014e-07
66 N 1.42745e-05
67 G 0.000194584
68 D 0.00351781
69 Y 0.00216229
70 S 0.0102873
71 D 0.0176024
72 D 0.117774
73 Q 0.0863246
74 Q 0.209981
75 G 0.162891
76 Q 0.0961855
77 G 0.148673
78 E 0.251302
79 W 0.122648
80 D 0.0353452
81 L 0.113966
82 D 0.0535552
83 S 0.00541081
84 Q 0.00507586
85 S 0.00732321
86 I 0.000714072
87 V 3.53623e-05
88 G 1.54543e-05
89 S 8.25401e-05
90 A 3.44393e-07
91 G 0
92 G 0
93 A 0
94 V 0
95 Q 0
96 Q 0
97 L 6.73632e-06
98 L 4.10484e-05
99 F 0.00134478
100 Y 0.00331746
101 M 0.00325378
102 A 0.0134837
103 D 0.00599211
104 Q 0.0356285
105 S 0.00253948
106 A 0.00169654
107 S 0.000802668
108 G 0.00782438
109 N 0.0223587
110 T 0.0020202
111 G 0.00431961
112 L 0.0420097
113 T 0.00319254
114 Q 0.000507387
115 A 0.00258768
116 F 0.0104403
117 N 7.58881e-05
118 Q 9.99169e-06
119 A 2.13487e-05
120 V 2.78191e-06
121 S 1.93197e-08
122 D 0
123 N 0
124 V 0
125 A 0
126 K 0
127 V 3.69857e-06
128 I 0.000593966
129 N 0.0161487
130 V 0.0391905
131 S 0.183515
132 L 0.181586
133 G 0.15958
134 W 0.0837412
135 C 0.0313322
136 E 0.00736644
137 A 0.00144039
138 D 0.00583424
139 A 0.00445429
140 N 0.000503453
141 A 0.000113291
142 D 0.00197593
143 G 9.04741e-05
144 T 0.00358541
145 L 0.000436952
146 Q 4.08851e-05
147 A 3.57081e-05
148 E 0.00512114
149 D 4.89183e-05
150 R 1.47949e-06
151 I 3.66018e-05
152 F 0.00144927
153 A 8.2047e-07
154 T 7.95088e-09
155 A 7.89393e-07
156 A 1.43776e-07
157 A 2.25161e-10
158 Q 0
159 G 0
160 Q 2.42692e-07
161 T 1.73887e-05
162 F 0.00045626
163 S 0.00543016
164 V 0.0233096
165 S 0.076133
166 S 0.0472599
167 G 0.0879978
168 D 0.222476
169 E 0.123491
170 G 0.0168956
171 V 0.00279524
172 Y 0.00840492
173 E 0.0720269
174 C 0.00593997
175 N 0.00255514
176 N 0.0120398
177 R 0.25703
178 G 0.0160294
179 Y 0.00514066
180 P 0.000228709
181 D 2.34084e-06
182 G 0
183 S 0
184 T 2.77958e-05
185 Y 0.000233378
186 S 0.00332854
187 V 0.0103782
188 S 0.0620162
189 W 0.0408461
190 P 0.028061
191 A 0.0157443
192 S 0.0041081
193 S 0.000849378
194 P 4.65922e-05
195 N 3.24284e-05
196 V 0.00116332
197 I 0.00148637
198 A 0.0025728
199 V 0.0135783
200 G 0.0052934
201 G 0.00525867
202 T 0.0035211
203 T 0.00160279
204 L 0.000508621
205 Y 0.000127223
206 T 3.45859e-06
207 T 0
208 S 0
209 A 0
210 G 1.37108e-08
211 A 0
212 Y 0
213 S 0
214 N 0
215 E 1.32076e-05
216 T 0.000101339
217 V 0.000716066
218 W 0.0770822
219 N 0.00521476
220 E 0.0394835
221 G 0.00930523
222 L 0.00531004
223 D 0.0278612
224 S 0.00342694
225 N 0.00733287
226 G 0.00134523
227 K 0.0825021
228 L 0.028641
229 W 0.184246
230 A 0.027839
231 T 0.0126995
232 G 0.0187623
233 G 0.00476763
234 G 0.00062076
235 Y 0.000183505
236 S 0.000148065
237 V 5.38853e-05
238 Y 7.24732e-05
239 E 4.53565e-05
240 S 6.84341e-08
241 K 0
242 P 0
243 S 0
244 W 0
245 Q 0
246 S 0
247 V 0
248 V 0
249 S 0
250 G 0
251 T 0
252 P 0
253 G 0
254 R 9.70795e-08
255 R 0.000247559
256 L 1.58256e-05
257 L 0.00431079
258 P 0.0015012
259 D 0.000131336
260 I 0.000497352
261 S 0.000422296
262 F 0.00216772
263 D 0.00801947
264 A 0.0433633
265 A 0.0280124
266 Q 0.0643062
267 G 0.019382
268 T 0.00662382
269 G 0.013136
270 A 0.0173404
271 L 0.00507252
272 I 0.0283166
273 Y 0.0132873
274 N 0.0695946
275 Y 0.0277346
276 G 0.00358582
277 Q 0.0102267
278 L 0.00682908
279 Q 0.0734073
280 Q 0.0533574
281 I 0.14386
282 G 0.159763
283 G 0.119379
284 T 0.0866695
285 S 0.21269
286 L 0.0597888
287 A 0.0178661
288 S 0.0142005
289 P 0.0149356
290 I 0.00146978
291 F 0.000296028
292 V 0.000484345
293 G 2.41563e-05
294 L 2.14555e-06
295 W 3.21514e-07
296 A 0
297 R 0
298 L 0
299 Q 0
300 S 0
301 A 0
302 N 0
303 S 0
304 N 0
305 S 0
306 L 0
307 G 0
308 F 4.13608e-06
309 P 0
310 A 0
311 A 0
312 S 0
313 F 0
314 Y 0
315 S 0
316 A 0
317 I 0
318 S 0
319 S 0
320 T 0
321 P 0
322 S 0
323 L 0
324 V 0
325 H 0
326 D 0
327 V 3.2151e-07
328 K 0
329 S 1.13388e-07
330 G 1.5495e-06
331 N 0.000250968
332 N 0.00112365
333 G 0.000282122
334 Y 8.86553e-05
335 G 2.33816e-07
336 G 0
337 Y 2.91105e-06
338 G 9.71239e-06
339 Y 5.2982e-05
340 N 3.90657e-07
341 A 6.46042e-08
342 G 0
343 T 0
344 G 0
345 W 0
346 D 3.64421e-07
347 Y 0.000258662
348 P 0.000753712
349 T 8.72142e-05
350 G 6.24689e-06
351 W 0
352 G 5.22537e-07
353 S 8.62715e-07
354 L 0
355 D 0
356 I 4.3071e-10
357 A 0
358 K 0
359 L 0
360 S 0
361 A 0
362 Y 0
363 I 0
364 R 0
365 S 0
366 N 0
367 G 0
368 F 0

169187
distro/test_data/concavity/1nlua.pdb/1nlua_concavity.dx Normal file
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31
distro/test_data/concavity/1nlua.pdb/1nlua_concavity.pml Normal file
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load 1nlua_concavity_residue.pdb
bg white
set ray_shadow=0
set depth_cue=0
set ray_trace_fog=0
hide everything
remove resn hoh
select backbone, name c+n+o+ca and !het
deselect
select prot, !het
deselect
cmd.spectrum('b', 'blue_white_red', selection='prot')
color yellow, het
show sticks, het
show spheres, backbone
load 1nlua_concavity.dx, grid_map
isomesh grid_mesh, grid_map, 0.0
color green, grid_mesh
orient
zoom grid_mesh
#ray 1200, 1200
#png 1nlua_concavity.png

944
distro/test_data/concavity/1nlua.pdb/1nlua_concavity_pocket.pdb Normal file
View File

@@ -0,0 +1,944 @@
HETATM 0 H POC 1 0 22.997 12.490 2.541 1.00 1.00
HETATM 1 H POC 1 0 22.997 12.490 3.540 1.00 1.00
HETATM 2 H POC 1 0 22.997 12.490 4.538 1.00 1.00
HETATM 3 H POC 1 0 22.997 12.490 5.537 1.00 1.00
HETATM 4 H POC 1 0 22.997 12.490 6.536 1.00 1.00
HETATM 5 H POC 1 0 22.997 12.490 7.534 1.00 1.00
HETATM 6 H POC 1 0 22.997 12.490 8.533 1.00 1.00
HETATM 7 H POC 1 0 22.997 12.490 9.531 1.00 1.00
HETATM 8 H POC 1 0 22.997 12.490 10.530 1.00 1.00
HETATM 9 H POC 1 0 22.997 12.490 11.528 1.00 1.00
HETATM 10 H POC 1 0 22.997 12.490 12.527 1.00 1.00
HETATM 11 H POC 1 0 22.997 12.490 13.526 1.00 1.00
HETATM 12 H POC 1 0 22.997 12.490 14.524 1.00 1.00
HETATM 13 H POC 1 0 22.997 12.490 15.523 1.00 1.00
HETATM 14 H POC 1 0 22.997 12.490 16.521 1.00 1.00
HETATM 15 H POC 1 0 22.997 12.490 17.520 1.00 1.00
HETATM 16 H POC 1 0 22.997 12.490 18.519 1.00 1.00
HETATM 17 H POC 1 0 22.997 12.490 19.517 1.00 1.00
HETATM 18 H POC 1 0 22.997 12.490 20.516 1.00 1.00
HETATM 19 H POC 1 0 22.997 12.490 21.514 1.00 1.00
HETATM 20 H POC 1 0 22.997 11.492 21.514 1.00 1.00
HETATM 21 H POC 1 0 22.997 11.492 22.513 1.00 1.00
HETATM 22 H POC 1 0 23.995 11.492 22.513 1.00 1.00
HETATM 23 H POC 1 0 23.995 10.493 22.513 1.00 1.00
HETATM 24 H POC 1 0 23.995 10.493 21.514 1.00 1.00
HETATM 25 H POC 1 0 23.995 10.493 20.516 1.00 1.00
HETATM 26 H POC 1 0 23.995 10.493 19.517 1.00 1.00
HETATM 27 H POC 1 0 23.995 10.493 18.519 1.00 1.00
HETATM 28 H POC 1 0 23.995 10.493 17.520 1.00 1.00
HETATM 29 H POC 1 0 23.995 10.493 16.521 1.00 1.00
HETATM 30 H POC 1 0 23.995 10.493 15.523 1.00 1.00
HETATM 31 H POC 1 0 23.995 10.493 14.524 1.00 1.00
HETATM 32 H POC 1 0 23.995 10.493 13.526 1.00 1.00
HETATM 33 H POC 1 0 23.995 10.493 12.527 1.00 1.00
HETATM 34 H POC 1 0 23.995 10.493 11.528 1.00 1.00
HETATM 35 H POC 1 0 23.995 11.492 11.528 1.00 1.00
HETATM 36 H POC 1 0 23.995 11.492 10.530 1.00 1.00
HETATM 37 H POC 1 0 23.995 11.492 9.531 1.00 1.00
HETATM 38 H POC 1 0 23.995 11.492 8.533 1.00 1.00
HETATM 39 H POC 1 0 23.995 11.492 7.534 1.00 1.00
HETATM 40 H POC 1 0 23.995 11.492 6.536 1.00 1.00
HETATM 41 H POC 1 0 23.995 11.492 5.537 1.00 1.00
HETATM 42 H POC 1 0 23.995 11.492 4.538 1.00 1.00
HETATM 43 H POC 1 0 24.994 11.492 9.531 1.00 1.00
HETATM 44 H POC 1 0 24.994 12.490 9.531 1.00 1.00
HETATM 45 H POC 1 0 24.994 12.490 10.530 1.00 1.00
HETATM 46 H POC 1 0 24.994 12.490 11.528 1.00 1.00
HETATM 47 H POC 1 0 24.994 12.490 12.527 1.00 1.00
HETATM 48 H POC 1 0 24.994 12.490 13.526 1.00 1.00
HETATM 49 H POC 1 0 24.994 12.490 14.524 1.00 1.00
HETATM 50 H POC 1 0 24.994 12.490 15.523 1.00 1.00
HETATM 51 H POC 1 0 24.994 12.490 16.521 1.00 1.00
HETATM 52 H POC 1 0 24.994 12.490 17.520 1.00 1.00
HETATM 53 H POC 1 0 24.994 12.490 18.519 1.00 1.00
HETATM 54 H POC 1 0 24.994 12.490 19.517 1.00 1.00
HETATM 55 H POC 1 0 24.994 11.492 19.517 1.00 1.00
HETATM 56 H POC 1 0 24.994 11.492 20.516 1.00 1.00
HETATM 57 H POC 1 0 24.994 11.492 21.514 1.00 1.00
HETATM 58 H POC 1 0 24.994 13.489 18.519 1.00 1.00
HETATM 59 H POC 1 0 24.994 14.487 18.519 1.00 1.00
HETATM 60 H POC 1 0 24.994 14.487 17.520 1.00 1.00
HETATM 61 H POC 1 0 24.994 14.487 16.521 1.00 1.00
HETATM 62 H POC 1 0 24.994 14.487 15.523 1.00 1.00
HETATM 63 H POC 1 0 24.994 14.487 14.524 1.00 1.00
HETATM 64 H POC 1 0 24.994 14.487 13.526 1.00 1.00
HETATM 65 H POC 1 0 24.994 14.487 12.527 1.00 1.00
HETATM 66 H POC 1 0 24.994 14.487 11.528 1.00 1.00
HETATM 67 H POC 1 0 24.994 14.487 10.530 1.00 1.00
HETATM 68 H POC 1 0 23.995 14.487 10.530 1.00 1.00
HETATM 69 H POC 1 0 23.995 14.487 9.531 1.00 1.00
HETATM 70 H POC 1 0 23.995 14.487 8.533 1.00 1.00
HETATM 71 H POC 1 0 23.995 14.487 7.534 1.00 1.00
HETATM 72 H POC 1 0 23.995 14.487 6.536 1.00 1.00
HETATM 73 H POC 1 0 23.995 13.489 6.536 1.00 1.00
HETATM 74 H POC 1 0 23.995 13.489 5.537 1.00 1.00
HETATM 75 H POC 1 0 23.995 13.489 4.538 1.00 1.00
HETATM 76 H POC 1 0 22.997 14.487 6.536 1.00 1.00
HETATM 77 H POC 1 0 22.997 14.487 5.537 1.00 1.00
HETATM 78 H POC 1 0 22.997 14.487 4.538 1.00 1.00
HETATM 79 H POC 1 0 21.998 14.487 5.537 1.00 1.00
HETATM 80 H POC 1 0 21.998 13.489 5.537 1.00 1.00
HETATM 81 H POC 1 0 21.998 13.489 6.536 1.00 1.00
HETATM 82 H POC 1 0 21.998 13.489 7.534 1.00 1.00
HETATM 83 H POC 1 0 21.998 13.489 8.533 1.00 1.00
HETATM 84 H POC 1 0 21.998 13.489 9.531 1.00 1.00
HETATM 85 H POC 1 0 21.998 13.489 10.530 1.00 1.00
HETATM 86 H POC 1 0 21.998 13.489 11.528 1.00 1.00
HETATM 87 H POC 1 0 21.998 13.489 12.527 1.00 1.00
HETATM 88 H POC 1 0 21.998 13.489 13.526 1.00 1.00
HETATM 89 H POC 1 0 21.998 13.489 14.524 1.00 1.00
HETATM 90 H POC 1 0 21.998 13.489 15.523 1.00 1.00
HETATM 91 H POC 1 0 21.998 13.489 16.521 1.00 1.00
HETATM 92 H POC 1 0 21.998 13.489 17.520 1.00 1.00
HETATM 93 H POC 1 0 21.998 13.489 18.519 1.00 1.00
HETATM 94 H POC 1 0 21.998 13.489 19.517 1.00 1.00
HETATM 95 H POC 1 0 21.998 13.489 20.516 1.00 1.00
HETATM 96 H POC 1 0 21.000 13.489 20.516 1.00 1.00
HETATM 97 H POC 1 0 21.000 13.489 21.514 1.00 1.00
HETATM 98 H POC 1 0 21.000 14.487 20.516 1.00 1.00
HETATM 99 H POC 1 0 21.000 14.487 19.517 1.00 1.00
HETATM 100 H POC 1 0 21.000 14.487 18.519 1.00 1.00
HETATM 101 H POC 1 0 21.000 14.487 17.520 1.00 1.00
HETATM 102 H POC 1 0 21.000 14.487 16.521 1.00 1.00
HETATM 103 H POC 1 0 21.000 14.487 15.523 1.00 1.00
HETATM 104 H POC 1 0 21.000 14.487 14.524 1.00 1.00
HETATM 105 H POC 1 0 21.000 14.487 13.526 1.00 1.00
HETATM 106 H POC 1 0 21.000 14.487 12.527 1.00 1.00
HETATM 107 H POC 1 0 21.000 14.487 11.528 1.00 1.00
HETATM 108 H POC 1 0 21.000 14.487 10.530 1.00 1.00
HETATM 109 H POC 1 0 21.000 14.487 9.531 1.00 1.00
HETATM 110 H POC 1 0 21.000 14.487 8.533 1.00 1.00
HETATM 111 H POC 1 0 21.000 14.487 7.534 1.00 1.00
HETATM 112 H POC 1 0 21.000 14.487 6.536 1.00 1.00
HETATM 113 H POC 1 0 21.000 15.486 6.536 1.00 1.00
HETATM 114 H POC 1 0 21.000 16.485 6.536 1.00 1.00
HETATM 115 H POC 1 0 21.000 16.485 7.534 1.00 1.00
HETATM 116 H POC 1 0 21.000 16.485 8.533 1.00 1.00
HETATM 117 H POC 1 0 21.000 16.485 9.531 1.00 1.00
HETATM 118 H POC 1 0 21.000 16.485 10.530 1.00 1.00
HETATM 119 H POC 1 0 21.000 16.485 11.528 1.00 1.00
HETATM 120 H POC 1 0 21.000 16.485 12.527 1.00 1.00
HETATM 121 H POC 1 0 21.000 16.485 13.526 1.00 1.00
HETATM 122 H POC 1 0 21.000 16.485 14.524 1.00 1.00
HETATM 123 H POC 1 0 21.000 16.485 15.523 1.00 1.00
HETATM 124 H POC 1 0 21.000 16.485 16.521 1.00 1.00
HETATM 125 H POC 1 0 21.000 16.485 17.520 1.00 1.00
HETATM 126 H POC 1 0 21.000 16.485 18.519 1.00 1.00
HETATM 127 H POC 1 0 21.000 16.485 19.517 1.00 1.00
HETATM 128 H POC 1 0 20.001 16.485 19.517 1.00 1.00
HETATM 129 H POC 1 0 20.001 16.485 20.516 1.00 1.00
HETATM 130 H POC 1 0 20.001 15.486 20.516 1.00 1.00
HETATM 131 H POC 1 0 19.003 15.486 20.516 1.00 1.00
HETATM 132 H POC 1 0 19.003 15.486 21.514 1.00 1.00
HETATM 133 H POC 1 0 19.003 15.486 19.517 1.00 1.00
HETATM 134 H POC 1 0 19.003 15.486 18.519 1.00 1.00
HETATM 135 H POC 1 0 19.003 15.486 17.520 1.00 1.00
HETATM 136 H POC 1 0 19.003 15.486 16.521 1.00 1.00
HETATM 137 H POC 1 0 19.003 15.486 15.523 1.00 1.00
HETATM 138 H POC 1 0 19.003 15.486 14.524 1.00 1.00
HETATM 139 H POC 1 0 19.003 15.486 13.526 1.00 1.00
HETATM 140 H POC 1 0 19.003 15.486 12.527 1.00 1.00
HETATM 141 H POC 1 0 19.003 15.486 11.528 1.00 1.00
HETATM 142 H POC 1 0 19.003 15.486 10.530 1.00 1.00
HETATM 143 H POC 1 0 19.003 15.486 9.531 1.00 1.00
HETATM 144 H POC 1 0 19.003 15.486 8.533 1.00 1.00
HETATM 145 H POC 1 0 19.003 15.486 7.534 1.00 1.00
HETATM 146 H POC 1 0 19.003 15.486 6.536 1.00 1.00
HETATM 147 H POC 1 0 19.003 16.485 6.536 1.00 1.00
HETATM 148 H POC 1 0 18.004 16.485 6.536 1.00 1.00
HETATM 149 H POC 1 0 18.004 16.485 7.534 1.00 1.00
HETATM 150 H POC 1 0 18.004 16.485 8.533 1.00 1.00
HETATM 151 H POC 1 0 18.004 16.485 9.531 1.00 1.00
HETATM 152 H POC 1 0 18.004 16.485 10.530 1.00 1.00
HETATM 153 H POC 1 0 18.004 17.483 9.531 1.00 1.00
HETATM 154 H POC 1 0 18.004 18.482 9.531 1.00 1.00
HETATM 155 H POC 1 0 18.004 18.482 8.533 1.00 1.00
HETATM 156 H POC 1 0 18.004 18.482 7.534 1.00 1.00
HETATM 157 H POC 1 0 18.004 19.480 8.533 1.00 1.00
HETATM 158 H POC 1 0 19.003 18.482 8.533 1.00 1.00
HETATM 159 H POC 1 0 19.003 17.483 8.533 1.00 1.00
HETATM 160 H POC 1 0 19.003 17.483 7.534 1.00 1.00
HETATM 161 H POC 1 0 20.001 17.483 7.534 1.00 1.00
HETATM 162 H POC 1 0 20.001 17.483 8.533 1.00 1.00
HETATM 163 H POC 1 0 20.001 17.483 9.531 1.00 1.00
HETATM 164 H POC 1 0 20.001 17.483 10.530 1.00 1.00
HETATM 165 H POC 1 0 19.003 17.483 10.530 1.00 1.00
HETATM 166 H POC 1 0 17.005 18.482 8.533 1.00 1.00
HETATM 167 H POC 1 0 17.005 17.483 8.533 1.00 1.00
HETATM 168 H POC 1 0 17.005 17.483 7.534 1.00 1.00
HETATM 169 H POC 1 0 17.005 17.483 6.536 1.00 1.00
HETATM 170 H POC 1 0 19.003 17.483 9.531 1.00 1.00
HETATM 171 H POC 1 0 17.005 16.485 9.531 1.00 1.00
HETATM 172 H POC 1 0 17.005 15.486 9.531 1.00 1.00
HETATM 173 H POC 1 0 17.005 15.486 10.530 1.00 1.00
HETATM 174 H POC 1 0 17.005 14.487 10.530 1.00 1.00
HETATM 175 H POC 1 0 18.004 14.487 10.530 1.00 1.00
HETATM 176 H POC 1 0 18.004 14.487 11.528 1.00 1.00
HETATM 177 H POC 1 0 18.004 14.487 12.527 1.00 1.00
HETATM 178 H POC 1 0 18.004 14.487 13.526 1.00 1.00
HETATM 179 H POC 1 0 18.004 14.487 14.524 1.00 1.00
HETATM 180 H POC 1 0 18.004 14.487 15.523 1.00 1.00
HETATM 181 H POC 1 0 18.004 14.487 16.521 1.00 1.00
HETATM 182 H POC 1 0 18.004 14.487 17.520 1.00 1.00
HETATM 183 H POC 1 0 18.004 14.487 18.519 1.00 1.00
HETATM 184 H POC 1 0 18.004 14.487 19.517 1.00 1.00
HETATM 185 H POC 1 0 17.005 14.487 17.520 1.00 1.00
HETATM 186 H POC 1 0 17.005 15.486 17.520 1.00 1.00
HETATM 187 H POC 1 0 17.005 15.486 18.519 1.00 1.00
HETATM 188 H POC 1 0 17.005 15.486 19.517 1.00 1.00
HETATM 189 H POC 1 0 17.005 16.485 19.517 1.00 1.00
HETATM 190 H POC 1 0 17.005 16.485 20.516 1.00 1.00
HETATM 191 H POC 1 0 18.004 16.485 20.516 1.00 1.00
HETATM 192 H POC 1 0 17.005 17.483 19.517 1.00 1.00
HETATM 193 H POC 1 0 17.005 17.483 18.519 1.00 1.00
HETATM 194 H POC 1 0 17.005 17.483 17.520 1.00 1.00
HETATM 195 H POC 1 0 17.005 17.483 16.521 1.00 1.00
HETATM 196 H POC 1 0 17.005 16.485 16.521 1.00 1.00
HETATM 197 H POC 1 0 18.004 16.485 16.521 1.00 1.00
HETATM 198 H POC 1 0 18.004 16.485 17.520 1.00 1.00
HETATM 199 H POC 1 0 18.004 16.485 18.519 1.00 1.00
HETATM 200 H POC 1 0 18.004 16.485 15.523 1.00 1.00
HETATM 201 H POC 1 0 16.007 16.485 16.521 1.00 1.00
HETATM 202 H POC 1 0 16.007 16.485 17.520 1.00 1.00
HETATM 203 H POC 1 0 16.007 16.485 18.519 1.00 1.00
HETATM 204 H POC 1 0 15.008 16.485 17.520 1.00 1.00
HETATM 205 H POC 1 0 15.008 17.483 17.520 1.00 1.00
HETATM 206 H POC 1 0 18.004 17.483 16.521 1.00 1.00
HETATM 207 H POC 1 0 19.003 17.483 16.521 1.00 1.00
HETATM 208 H POC 1 0 19.003 17.483 17.520 1.00 1.00
HETATM 209 H POC 1 0 19.003 17.483 18.519 1.00 1.00
HETATM 210 H POC 1 0 19.003 17.483 19.517 1.00 1.00
HETATM 211 H POC 1 0 19.003 17.483 20.516 1.00 1.00
HETATM 212 H POC 1 0 19.003 18.482 19.517 1.00 1.00
HETATM 213 H POC 1 0 20.001 17.483 18.519 1.00 1.00
HETATM 214 H POC 1 0 20.001 17.483 17.520 1.00 1.00
HETATM 215 H POC 1 0 20.001 17.483 16.521 1.00 1.00
HETATM 216 H POC 1 0 16.007 17.483 16.521 1.00 1.00
HETATM 217 H POC 1 0 17.005 18.482 17.520 1.00 1.00
HETATM 218 H POC 1 0 16.007 18.482 17.520 1.00 1.00
HETATM 219 H POC 1 0 18.004 17.483 17.520 1.00 1.00
HETATM 220 H POC 1 0 16.007 17.483 17.520 1.00 1.00
HETATM 221 H POC 1 0 18.004 17.483 18.519 1.00 1.00
HETATM 222 H POC 1 0 16.007 17.483 18.519 1.00 1.00
HETATM 223 H POC 1 0 18.004 17.483 19.517 1.00 1.00
HETATM 224 H POC 1 0 18.004 16.485 19.517 1.00 1.00
HETATM 225 H POC 1 0 16.007 16.485 19.517 1.00 1.00
HETATM 226 H POC 1 0 17.005 16.485 18.519 1.00 1.00
HETATM 227 H POC 1 0 17.005 15.486 16.521 1.00 1.00
HETATM 228 H POC 1 0 17.005 16.485 17.520 1.00 1.00
HETATM 229 H POC 1 0 16.007 15.486 17.520 1.00 1.00
HETATM 230 H POC 1 0 18.004 13.489 16.521 1.00 1.00
HETATM 231 H POC 1 0 19.003 13.489 16.521 1.00 1.00
HETATM 232 H POC 1 0 19.003 13.489 17.520 1.00 1.00
HETATM 233 H POC 1 0 20.001 13.489 17.520 1.00 1.00
HETATM 234 H POC 1 0 20.001 13.489 18.519 1.00 1.00
HETATM 235 H POC 1 0 20.001 13.489 19.517 1.00 1.00
HETATM 236 H POC 1 0 20.001 12.490 18.519 1.00 1.00
HETATM 237 H POC 1 0 21.000 12.490 18.519 1.00 1.00
HETATM 238 H POC 1 0 21.000 12.490 19.517 1.00 1.00
HETATM 239 H POC 1 0 21.000 11.492 19.517 1.00 1.00
HETATM 240 H POC 1 0 21.998 11.492 19.517 1.00 1.00
HETATM 241 H POC 1 0 21.998 11.492 20.516 1.00 1.00
HETATM 242 H POC 1 0 21.998 10.493 20.516 1.00 1.00
HETATM 243 H POC 1 0 21.998 11.492 18.519 1.00 1.00
HETATM 244 H POC 1 0 21.998 11.492 17.520 1.00 1.00
HETATM 245 H POC 1 0 21.998 11.492 16.521 1.00 1.00
HETATM 246 H POC 1 0 21.998 11.492 15.523 1.00 1.00
HETATM 247 H POC 1 0 21.998 11.492 14.524 1.00 1.00
HETATM 248 H POC 1 0 21.998 11.492 13.526 1.00 1.00
HETATM 249 H POC 1 0 21.998 11.492 12.527 1.00 1.00
HETATM 250 H POC 1 0 21.998 11.492 11.528 1.00 1.00
HETATM 251 H POC 1 0 21.998 11.492 10.530 1.00 1.00
HETATM 252 H POC 1 0 21.998 11.492 9.531 1.00 1.00
HETATM 253 H POC 1 0 21.998 11.492 8.533 1.00 1.00
HETATM 254 H POC 1 0 21.998 11.492 7.534 1.00 1.00
HETATM 255 H POC 1 0 21.998 11.492 6.536 1.00 1.00
HETATM 256 H POC 1 0 21.998 11.492 5.537 1.00 1.00
HETATM 257 H POC 1 0 21.998 11.492 4.538 1.00 1.00
HETATM 258 H POC 1 0 21.998 10.493 5.537 1.00 1.00
HETATM 259 H POC 1 0 22.997 10.493 5.537 1.00 1.00
HETATM 260 H POC 1 0 22.997 10.493 6.536 1.00 1.00
HETATM 261 H POC 1 0 22.997 10.493 4.538 1.00 1.00
HETATM 262 H POC 1 0 21.000 11.492 5.537 1.00 1.00
HETATM 263 H POC 1 0 21.000 12.490 5.537 1.00 1.00
HETATM 264 H POC 1 0 21.000 12.490 6.536 1.00 1.00
HETATM 265 H POC 1 0 21.000 12.490 7.534 1.00 1.00
HETATM 266 H POC 1 0 21.000 12.490 8.533 1.00 1.00
HETATM 267 H POC 1 0 21.000 12.490 9.531 1.00 1.00
HETATM 268 H POC 1 0 21.000 12.490 10.530 1.00 1.00
HETATM 269 H POC 1 0 21.000 12.490 11.528 1.00 1.00
HETATM 270 H POC 1 0 21.000 12.490 12.527 1.00 1.00
HETATM 271 H POC 1 0 21.000 12.490 13.526 1.00 1.00
HETATM 272 H POC 1 0 21.000 12.490 14.524 1.00 1.00
HETATM 273 H POC 1 0 21.000 12.490 15.523 1.00 1.00
HETATM 274 H POC 1 0 21.000 12.490 16.521 1.00 1.00
HETATM 275 H POC 1 0 20.001 12.490 16.521 1.00 1.00
HETATM 276 H POC 1 0 20.001 12.490 15.523 1.00 1.00
HETATM 277 H POC 1 0 20.001 13.489 15.523 1.00 1.00
HETATM 278 H POC 1 0 20.001 13.489 14.524 1.00 1.00
HETATM 279 H POC 1 0 20.001 13.489 13.526 1.00 1.00
HETATM 280 H POC 1 0 20.001 13.489 12.527 1.00 1.00
HETATM 281 H POC 1 0 20.001 13.489 11.528 1.00 1.00
HETATM 282 H POC 1 0 20.001 13.489 10.530 1.00 1.00
HETATM 283 H POC 1 0 20.001 13.489 9.531 1.00 1.00
HETATM 284 H POC 1 0 20.001 13.489 8.533 1.00 1.00
HETATM 285 H POC 1 0 20.001 13.489 7.534 1.00 1.00
HETATM 286 H POC 1 0 20.001 13.489 6.536 1.00 1.00
HETATM 287 H POC 1 0 19.003 13.489 7.534 1.00 1.00
HETATM 288 H POC 1 0 19.003 13.489 8.533 1.00 1.00
HETATM 289 H POC 1 0 19.003 13.489 9.531 1.00 1.00
HETATM 290 H POC 1 0 19.003 12.490 9.531 1.00 1.00
HETATM 291 H POC 1 0 19.003 12.490 10.530 1.00 1.00
HETATM 292 H POC 1 0 19.003 12.490 11.528 1.00 1.00
HETATM 293 H POC 1 0 19.003 12.490 12.527 1.00 1.00
HETATM 294 H POC 1 0 19.003 12.490 13.526 1.00 1.00
HETATM 295 H POC 1 0 19.003 12.490 14.524 1.00 1.00
HETATM 296 H POC 1 0 19.003 11.492 14.524 1.00 1.00
HETATM 297 H POC 1 0 20.001 11.492 14.524 1.00 1.00
HETATM 298 H POC 1 0 20.001 11.492 13.526 1.00 1.00
HETATM 299 H POC 1 0 20.001 11.492 12.527 1.00 1.00
HETATM 300 H POC 1 0 20.001 11.492 11.528 1.00 1.00
HETATM 301 H POC 1 0 20.001 11.492 10.530 1.00 1.00
HETATM 302 H POC 1 0 20.001 11.492 9.531 1.00 1.00
HETATM 303 H POC 1 0 20.001 11.492 8.533 1.00 1.00
HETATM 304 H POC 1 0 20.001 11.492 7.534 1.00 1.00
HETATM 305 H POC 1 0 18.004 12.490 14.524 1.00 1.00
HETATM 306 H POC 1 0 19.003 11.492 13.526 1.00 1.00
HETATM 307 H POC 1 0 18.004 12.490 13.526 1.00 1.00
HETATM 308 H POC 1 0 19.003 11.492 12.527 1.00 1.00
HETATM 309 H POC 1 0 18.004 12.490 12.527 1.00 1.00
HETATM 310 H POC 1 0 19.003 11.492 11.528 1.00 1.00
HETATM 311 H POC 1 0 18.004 12.490 11.528 1.00 1.00
HETATM 312 H POC 1 0 18.004 13.489 9.531 1.00 1.00
HETATM 313 H POC 1 0 19.003 13.489 10.530 1.00 1.00
HETATM 314 H POC 1 0 19.003 13.489 11.528 1.00 1.00
HETATM 315 H POC 1 0 19.003 13.489 12.527 1.00 1.00
HETATM 316 H POC 1 0 19.003 13.489 13.526 1.00 1.00
HETATM 317 H POC 1 0 19.003 13.489 14.524 1.00 1.00
HETATM 318 H POC 1 0 20.001 11.492 15.523 1.00 1.00
HETATM 319 H POC 1 0 19.003 12.490 15.523 1.00 1.00
HETATM 320 H POC 1 0 20.001 12.490 14.524 1.00 1.00
HETATM 321 H POC 1 0 20.001 12.490 13.526 1.00 1.00
HETATM 322 H POC 1 0 20.001 12.490 12.527 1.00 1.00
HETATM 323 H POC 1 0 20.001 12.490 11.528 1.00 1.00
HETATM 324 H POC 1 0 20.001 12.490 10.530 1.00 1.00
HETATM 325 H POC 1 0 20.001 12.490 9.531 1.00 1.00
HETATM 326 H POC 1 0 20.001 12.490 8.533 1.00 1.00
HETATM 327 H POC 1 0 20.001 12.490 7.534 1.00 1.00
HETATM 328 H POC 1 0 20.001 12.490 6.536 1.00 1.00
HETATM 329 H POC 1 0 21.998 10.493 6.536 1.00 1.00
HETATM 330 H POC 1 0 21.998 9.495 6.536 1.00 1.00
HETATM 331 H POC 1 0 21.000 10.493 6.536 1.00 1.00
HETATM 332 H POC 1 0 21.000 10.493 7.534 1.00 1.00
HETATM 333 H POC 1 0 21.000 10.493 8.533 1.00 1.00
HETATM 334 H POC 1 0 21.000 10.493 9.531 1.00 1.00
HETATM 335 H POC 1 0 21.000 10.493 10.530 1.00 1.00
HETATM 336 H POC 1 0 21.000 10.493 11.528 1.00 1.00
HETATM 337 H POC 1 0 21.000 10.493 12.527 1.00 1.00
HETATM 338 H POC 1 0 21.000 10.493 13.526 1.00 1.00
HETATM 339 H POC 1 0 21.000 10.493 14.524 1.00 1.00
HETATM 340 H POC 1 0 21.000 10.493 15.523 1.00 1.00
HETATM 341 H POC 1 0 21.000 11.492 6.536 1.00 1.00
HETATM 342 H POC 1 0 21.998 10.493 7.534 1.00 1.00
HETATM 343 H POC 1 0 21.000 11.492 7.534 1.00 1.00
HETATM 344 H POC 1 0 21.000 11.492 8.533 1.00 1.00
HETATM 345 H POC 1 0 21.000 11.492 9.531 1.00 1.00
HETATM 346 H POC 1 0 21.998 10.493 10.530 1.00 1.00
HETATM 347 H POC 1 0 22.997 10.493 10.530 1.00 1.00
HETATM 348 H POC 1 0 21.000 11.492 10.530 1.00 1.00
HETATM 349 H POC 1 0 21.998 10.493 11.528 1.00 1.00
HETATM 350 H POC 1 0 21.998 9.495 11.528 1.00 1.00
HETATM 351 H POC 1 0 21.998 9.495 12.527 1.00 1.00
HETATM 352 H POC 1 0 21.998 9.495 13.526 1.00 1.00
HETATM 353 H POC 1 0 21.998 9.495 14.524 1.00 1.00
HETATM 354 H POC 1 0 22.997 9.495 14.524 1.00 1.00
HETATM 355 H POC 1 0 22.997 8.496 14.524 1.00 1.00
HETATM 356 H POC 1 0 22.997 8.496 13.526 1.00 1.00
HETATM 357 H POC 1 0 22.997 8.496 12.527 1.00 1.00
HETATM 358 H POC 1 0 22.997 8.496 11.528 1.00 1.00
HETATM 359 H POC 1 0 22.997 7.497 11.528 1.00 1.00
HETATM 360 H POC 1 0 23.995 8.496 11.528 1.00 1.00
HETATM 361 H POC 1 0 24.994 8.496 11.528 1.00 1.00
HETATM 362 H POC 1 0 24.994 8.496 12.527 1.00 1.00
HETATM 363 H POC 1 0 24.994 8.496 13.526 1.00 1.00
HETATM 364 H POC 1 0 24.994 9.495 13.526 1.00 1.00
HETATM 365 H POC 1 0 24.994 9.495 14.524 1.00 1.00
HETATM 366 H POC 1 0 25.993 9.495 13.526 1.00 1.00
HETATM 367 H POC 1 0 25.993 9.495 12.527 1.00 1.00
HETATM 368 H POC 1 0 25.993 9.495 11.528 1.00 1.00
HETATM 369 H POC 1 0 25.993 10.493 11.528 1.00 1.00
HETATM 370 H POC 1 0 25.993 10.493 10.530 1.00 1.00
HETATM 371 H POC 1 0 25.993 11.492 10.530 1.00 1.00
HETATM 372 H POC 1 0 26.991 11.492 10.530 1.00 1.00
HETATM 373 H POC 1 0 26.991 11.492 11.528 1.00 1.00
HETATM 374 H POC 1 0 26.991 11.492 12.527 1.00 1.00
HETATM 375 H POC 1 0 26.991 11.492 13.526 1.00 1.00
HETATM 376 H POC 1 0 26.991 12.490 13.526 1.00 1.00
HETATM 377 H POC 1 0 26.991 12.490 14.524 1.00 1.00
HETATM 378 H POC 1 0 27.990 12.490 14.524 1.00 1.00
HETATM 379 H POC 1 0 26.991 13.489 13.526 1.00 1.00
HETATM 380 H POC 1 0 26.991 13.489 12.527 1.00 1.00
HETATM 381 H POC 1 0 26.991 13.489 11.528 1.00 1.00
HETATM 382 H POC 1 0 26.991 13.489 10.530 1.00 1.00
HETATM 383 H POC 1 0 27.990 13.489 10.530 1.00 1.00
HETATM 384 H POC 1 0 27.990 12.490 10.530 1.00 1.00
HETATM 385 H POC 1 0 27.990 12.490 11.528 1.00 1.00
HETATM 386 H POC 1 0 27.990 12.490 12.527 1.00 1.00
HETATM 387 H POC 1 0 28.988 12.490 12.527 1.00 1.00
HETATM 388 H POC 1 0 28.988 12.490 13.526 1.00 1.00
HETATM 389 H POC 1 0 28.988 11.492 12.527 1.00 1.00
HETATM 390 H POC 1 0 28.988 11.492 11.528 1.00 1.00
HETATM 391 H POC 1 0 28.988 11.492 10.530 1.00 1.00
HETATM 392 H POC 1 0 28.988 11.492 9.531 1.00 1.00
HETATM 393 H POC 1 0 28.988 11.492 8.533 1.00 1.00
HETATM 394 H POC 1 0 28.988 10.493 8.533 1.00 1.00
HETATM 395 H POC 1 0 28.988 9.495 8.533 1.00 1.00
HETATM 396 H POC 1 0 28.988 9.495 9.531 1.00 1.00
HETATM 397 H POC 1 0 28.988 9.495 10.530 1.00 1.00
HETATM 398 H POC 1 0 28.988 9.495 11.528 1.00 1.00
HETATM 399 H POC 1 0 27.990 9.495 11.528 1.00 1.00
HETATM 400 H POC 1 0 27.990 9.495 12.527 1.00 1.00
HETATM 401 H POC 1 0 27.990 10.493 12.527 1.00 1.00
HETATM 402 H POC 1 0 27.990 10.493 11.528 1.00 1.00
HETATM 403 H POC 1 0 27.990 10.493 10.530 1.00 1.00
HETATM 404 H POC 1 0 27.990 10.493 9.531 1.00 1.00
HETATM 405 H POC 1 0 26.991 10.493 9.531 1.00 1.00
HETATM 406 H POC 1 0 26.991 9.495 9.531 1.00 1.00
HETATM 407 H POC 1 0 26.991 9.495 10.530 1.00 1.00
HETATM 408 H POC 1 0 27.990 8.496 11.528 1.00 1.00
HETATM 409 H POC 1 0 27.990 8.496 10.530 1.00 1.00
HETATM 410 H POC 1 0 27.990 8.496 9.531 1.00 1.00
HETATM 411 H POC 1 0 26.991 8.496 11.528 1.00 1.00
HETATM 412 H POC 1 0 27.990 9.495 10.530 1.00 1.00
HETATM 413 H POC 1 0 28.988 8.496 9.531 1.00 1.00
HETATM 414 H POC 1 0 29.987 9.495 9.531 1.00 1.00
HETATM 415 H POC 1 0 29.987 10.493 9.531 1.00 1.00
HETATM 416 H POC 1 0 29.987 10.493 10.530 1.00 1.00
HETATM 417 H POC 1 0 30.985 10.493 9.531 1.00 1.00
HETATM 418 H POC 1 0 30.985 11.492 9.531 1.00 1.00
HETATM 419 H POC 1 0 27.990 9.495 9.531 1.00 1.00
HETATM 420 H POC 1 0 27.990 9.495 8.533 1.00 1.00
HETATM 421 H POC 1 0 29.987 10.493 8.533 1.00 1.00
HETATM 422 H POC 1 0 27.990 10.493 8.533 1.00 1.00
HETATM 423 H POC 1 0 29.987 11.492 8.533 1.00 1.00
HETATM 424 H POC 1 0 27.990 11.492 8.533 1.00 1.00
HETATM 425 H POC 1 0 26.991 11.492 8.533 1.00 1.00
HETATM 426 H POC 1 0 28.988 12.490 9.531 1.00 1.00
HETATM 427 H POC 1 0 29.987 12.490 9.531 1.00 1.00
HETATM 428 H POC 1 0 29.987 12.490 10.530 1.00 1.00
HETATM 429 H POC 1 0 29.987 12.490 11.528 1.00 1.00
HETATM 430 H POC 1 0 28.988 10.493 9.531 1.00 1.00
HETATM 431 H POC 1 0 29.987 11.492 9.531 1.00 1.00
HETATM 432 H POC 1 0 27.990 11.492 9.531 1.00 1.00
HETATM 433 H POC 1 0 28.988 10.493 10.530 1.00 1.00
HETATM 434 H POC 1 0 29.987 11.492 10.530 1.00 1.00
HETATM 435 H POC 1 0 28.988 10.493 11.528 1.00 1.00
HETATM 436 H POC 1 0 29.987 11.492 11.528 1.00 1.00
HETATM 437 H POC 1 0 28.988 12.490 11.528 1.00 1.00
HETATM 438 H POC 1 0 28.988 13.489 11.528 1.00 1.00
HETATM 439 H POC 1 0 27.990 12.490 9.531 1.00 1.00
HETATM 440 H POC 1 0 26.991 12.490 9.531 1.00 1.00
HETATM 441 H POC 1 0 28.988 12.490 10.530 1.00 1.00
HETATM 442 H POC 1 0 28.988 13.489 10.530 1.00 1.00
HETATM 443 H POC 1 0 25.993 13.489 10.530 1.00 1.00
HETATM 444 H POC 1 0 27.990 13.489 11.528 1.00 1.00
HETATM 445 H POC 1 0 25.993 13.489 11.528 1.00 1.00
HETATM 446 H POC 1 0 27.990 13.489 12.527 1.00 1.00
HETATM 447 H POC 1 0 25.993 13.489 12.527 1.00 1.00
HETATM 448 H POC 1 0 27.990 13.489 13.526 1.00 1.00
HETATM 449 H POC 1 0 25.993 13.489 13.526 1.00 1.00
HETATM 450 H POC 1 0 25.993 13.489 14.524 1.00 1.00
HETATM 451 H POC 1 0 25.993 13.489 15.523 1.00 1.00
HETATM 452 H POC 1 0 25.993 13.489 16.521 1.00 1.00
HETATM 453 H POC 1 0 27.990 12.490 13.526 1.00 1.00
HETATM 454 H POC 1 0 27.990 11.492 13.526 1.00 1.00
HETATM 455 H POC 1 0 25.993 11.492 13.526 1.00 1.00
HETATM 456 H POC 1 0 25.993 11.492 14.524 1.00 1.00
HETATM 457 H POC 1 0 26.991 12.490 12.527 1.00 1.00
HETATM 458 H POC 1 0 26.991 10.493 12.527 1.00 1.00
HETATM 459 H POC 1 0 27.990 11.492 12.527 1.00 1.00
HETATM 460 H POC 1 0 25.993 11.492 12.527 1.00 1.00
HETATM 461 H POC 1 0 26.991 12.490 11.528 1.00 1.00
HETATM 462 H POC 1 0 27.990 11.492 11.528 1.00 1.00
HETATM 463 H POC 1 0 26.991 11.492 9.531 1.00 1.00
HETATM 464 H POC 1 0 26.991 12.490 10.530 1.00 1.00
HETATM 465 H POC 1 0 27.990 11.492 10.530 1.00 1.00
HETATM 466 H POC 1 0 26.991 10.493 10.530 1.00 1.00
HETATM 467 H POC 1 0 25.993 11.492 11.528 1.00 1.00
HETATM 468 H POC 1 0 26.991 10.493 11.528 1.00 1.00
HETATM 469 H POC 1 0 26.991 9.495 11.528 1.00 1.00
HETATM 470 H POC 1 0 25.993 10.493 12.527 1.00 1.00
HETATM 471 H POC 1 0 26.991 9.495 12.527 1.00 1.00
HETATM 472 H POC 1 0 25.993 10.493 13.526 1.00 1.00
HETATM 473 H POC 1 0 24.994 9.495 12.527 1.00 1.00
HETATM 474 H POC 1 0 24.994 7.497 12.527 1.00 1.00
HETATM 475 H POC 1 0 23.995 7.497 12.527 1.00 1.00
HETATM 476 H POC 1 0 23.995 7.497 13.526 1.00 1.00
HETATM 477 H POC 1 0 25.993 8.496 12.527 1.00 1.00
HETATM 478 H POC 1 0 24.994 9.495 11.528 1.00 1.00
HETATM 479 H POC 1 0 22.997 7.497 12.527 1.00 1.00
HETATM 480 H POC 1 0 22.997 6.499 12.527 1.00 1.00
HETATM 481 H POC 1 0 21.998 7.497 12.527 1.00 1.00
HETATM 482 H POC 1 0 23.995 8.496 12.527 1.00 1.00
HETATM 483 H POC 1 0 22.997 7.497 13.526 1.00 1.00
HETATM 484 H POC 1 0 23.995 8.496 13.526 1.00 1.00
HETATM 485 H POC 1 0 23.995 8.496 14.524 1.00 1.00
HETATM 486 H POC 1 0 21.998 8.496 13.526 1.00 1.00
HETATM 487 H POC 1 0 22.997 9.495 13.526 1.00 1.00
HETATM 488 H POC 1 0 21.998 8.496 12.527 1.00 1.00
HETATM 489 H POC 1 0 22.997 9.495 12.527 1.00 1.00
HETATM 490 H POC 1 0 22.997 9.495 11.528 1.00 1.00
HETATM 491 H POC 1 0 21.000 11.492 11.528 1.00 1.00
HETATM 492 H POC 1 0 21.998 10.493 12.527 1.00 1.00
HETATM 493 H POC 1 0 21.000 11.492 12.527 1.00 1.00
HETATM 494 H POC 1 0 21.998 10.493 13.526 1.00 1.00
HETATM 495 H POC 1 0 21.000 11.492 13.526 1.00 1.00
HETATM 496 H POC 1 0 21.998 10.493 14.524 1.00 1.00
HETATM 497 H POC 1 0 21.000 11.492 14.524 1.00 1.00
HETATM 498 H POC 1 0 21.998 10.493 15.523 1.00 1.00
HETATM 499 H POC 1 0 21.000 11.492 15.523 1.00 1.00
HETATM 500 H POC 1 0 21.998 10.493 16.521 1.00 1.00
HETATM 501 H POC 1 0 21.000 11.492 16.521 1.00 1.00
HETATM 502 H POC 1 0 21.998 10.493 17.520 1.00 1.00
HETATM 503 H POC 1 0 21.000 11.492 17.520 1.00 1.00
HETATM 504 H POC 1 0 21.998 10.493 18.519 1.00 1.00
HETATM 505 H POC 1 0 21.998 10.493 19.517 1.00 1.00
HETATM 506 H POC 1 0 21.000 12.490 17.520 1.00 1.00
HETATM 507 H POC 1 0 21.000 11.492 18.519 1.00 1.00
HETATM 508 H POC 1 0 20.001 12.490 17.520 1.00 1.00
HETATM 509 H POC 1 0 19.003 13.489 15.523 1.00 1.00
HETATM 510 H POC 1 0 20.001 13.489 16.521 1.00 1.00
HETATM 511 H POC 1 0 17.005 14.487 16.521 1.00 1.00
HETATM 512 H POC 1 0 18.004 13.489 15.523 1.00 1.00
HETATM 513 H POC 1 0 18.004 13.489 14.524 1.00 1.00
HETATM 514 H POC 1 0 18.004 13.489 13.526 1.00 1.00
HETATM 515 H POC 1 0 18.004 13.489 12.527 1.00 1.00
HETATM 516 H POC 1 0 18.004 13.489 11.528 1.00 1.00
HETATM 517 H POC 1 0 18.004 14.487 9.531 1.00 1.00
HETATM 518 H POC 1 0 18.004 14.487 8.533 1.00 1.00
HETATM 519 H POC 1 0 18.004 14.487 7.534 1.00 1.00
HETATM 520 H POC 1 0 18.004 14.487 6.536 1.00 1.00
HETATM 521 H POC 1 0 18.004 13.489 10.530 1.00 1.00
HETATM 522 H POC 1 0 17.005 15.486 8.533 1.00 1.00
HETATM 523 H POC 1 0 17.005 15.486 7.534 1.00 1.00
HETATM 524 H POC 1 0 17.005 15.486 6.536 1.00 1.00
HETATM 525 H POC 1 0 17.005 14.487 9.531 1.00 1.00
HETATM 526 H POC 1 0 16.007 15.486 9.531 1.00 1.00
HETATM 527 H POC 1 0 18.004 17.483 8.533 1.00 1.00
HETATM 528 H POC 1 0 17.005 16.485 8.533 1.00 1.00
HETATM 529 H POC 1 0 18.004 17.483 7.534 1.00 1.00
HETATM 530 H POC 1 0 17.005 16.485 7.534 1.00 1.00
HETATM 531 H POC 1 0 18.004 17.483 6.536 1.00 1.00
HETATM 532 H POC 1 0 17.005 16.485 6.536 1.00 1.00
HETATM 533 H POC 1 0 17.005 16.485 5.537 1.00 1.00
HETATM 534 H POC 1 0 16.007 16.485 6.536 1.00 1.00
HETATM 535 H POC 1 0 19.003 14.487 6.536 1.00 1.00
HETATM 536 H POC 1 0 18.004 15.486 6.536 1.00 1.00
HETATM 537 H POC 1 0 18.004 15.486 5.537 1.00 1.00
HETATM 538 H POC 1 0 19.003 16.485 7.534 1.00 1.00
HETATM 539 H POC 1 0 19.003 14.487 7.534 1.00 1.00
HETATM 540 H POC 1 0 20.001 15.486 7.534 1.00 1.00
HETATM 541 H POC 1 0 18.004 15.486 7.534 1.00 1.00
HETATM 542 H POC 1 0 19.003 16.485 8.533 1.00 1.00
HETATM 543 H POC 1 0 19.003 14.487 8.533 1.00 1.00
HETATM 544 H POC 1 0 20.001 15.486 8.533 1.00 1.00
HETATM 545 H POC 1 0 18.004 15.486 8.533 1.00 1.00
HETATM 546 H POC 1 0 19.003 16.485 9.531 1.00 1.00
HETATM 547 H POC 1 0 19.003 14.487 9.531 1.00 1.00
HETATM 548 H POC 1 0 20.001 15.486 9.531 1.00 1.00
HETATM 549 H POC 1 0 18.004 15.486 9.531 1.00 1.00
HETATM 550 H POC 1 0 19.003 16.485 10.530 1.00 1.00
HETATM 551 H POC 1 0 19.003 14.487 10.530 1.00 1.00
HETATM 552 H POC 1 0 20.001 15.486 10.530 1.00 1.00
HETATM 553 H POC 1 0 18.004 15.486 10.530 1.00 1.00
HETATM 554 H POC 1 0 19.003 16.485 11.528 1.00 1.00
HETATM 555 H POC 1 0 19.003 14.487 11.528 1.00 1.00
HETATM 556 H POC 1 0 20.001 15.486 11.528 1.00 1.00
HETATM 557 H POC 1 0 18.004 15.486 11.528 1.00 1.00
HETATM 558 H POC 1 0 19.003 16.485 12.527 1.00 1.00
HETATM 559 H POC 1 0 19.003 14.487 12.527 1.00 1.00
HETATM 560 H POC 1 0 20.001 15.486 12.527 1.00 1.00
HETATM 561 H POC 1 0 18.004 15.486 12.527 1.00 1.00
HETATM 562 H POC 1 0 19.003 16.485 13.526 1.00 1.00
HETATM 563 H POC 1 0 19.003 14.487 13.526 1.00 1.00
HETATM 564 H POC 1 0 20.001 15.486 13.526 1.00 1.00
HETATM 565 H POC 1 0 18.004 15.486 13.526 1.00 1.00
HETATM 566 H POC 1 0 19.003 16.485 14.524 1.00 1.00
HETATM 567 H POC 1 0 19.003 14.487 14.524 1.00 1.00
HETATM 568 H POC 1 0 20.001 15.486 14.524 1.00 1.00
HETATM 569 H POC 1 0 18.004 15.486 14.524 1.00 1.00
HETATM 570 H POC 1 0 19.003 16.485 15.523 1.00 1.00
HETATM 571 H POC 1 0 19.003 14.487 15.523 1.00 1.00
HETATM 572 H POC 1 0 20.001 15.486 15.523 1.00 1.00
HETATM 573 H POC 1 0 18.004 15.486 15.523 1.00 1.00
HETATM 574 H POC 1 0 19.003 16.485 16.521 1.00 1.00
HETATM 575 H POC 1 0 19.003 14.487 16.521 1.00 1.00
HETATM 576 H POC 1 0 20.001 15.486 16.521 1.00 1.00
HETATM 577 H POC 1 0 18.004 15.486 16.521 1.00 1.00
HETATM 578 H POC 1 0 19.003 16.485 17.520 1.00 1.00
HETATM 579 H POC 1 0 19.003 14.487 17.520 1.00 1.00
HETATM 580 H POC 1 0 20.001 15.486 17.520 1.00 1.00
HETATM 581 H POC 1 0 18.004 15.486 17.520 1.00 1.00
HETATM 582 H POC 1 0 19.003 16.485 18.519 1.00 1.00
HETATM 583 H POC 1 0 19.003 14.487 18.519 1.00 1.00
HETATM 584 H POC 1 0 20.001 15.486 18.519 1.00 1.00
HETATM 585 H POC 1 0 18.004 15.486 18.519 1.00 1.00
HETATM 586 H POC 1 0 19.003 14.487 19.517 1.00 1.00
HETATM 587 H POC 1 0 18.004 15.486 19.517 1.00 1.00
HETATM 588 H POC 1 0 19.003 14.487 20.516 1.00 1.00
HETATM 589 H POC 1 0 18.004 15.486 20.516 1.00 1.00
HETATM 590 H POC 1 0 19.003 16.485 20.516 1.00 1.00
HETATM 591 H POC 1 0 20.001 17.483 19.517 1.00 1.00
HETATM 592 H POC 1 0 20.001 15.486 19.517 1.00 1.00
HETATM 593 H POC 1 0 19.003 16.485 19.517 1.00 1.00
HETATM 594 H POC 1 0 21.000 17.483 18.519 1.00 1.00
HETATM 595 H POC 1 0 21.998 16.485 18.519 1.00 1.00
HETATM 596 H POC 1 0 21.998 15.486 18.519 1.00 1.00
HETATM 597 H POC 1 0 21.998 15.486 17.520 1.00 1.00
HETATM 598 H POC 1 0 21.998 15.486 16.521 1.00 1.00
HETATM 599 H POC 1 0 21.998 15.486 15.523 1.00 1.00
HETATM 600 H POC 1 0 21.998 15.486 14.524 1.00 1.00
HETATM 601 H POC 1 0 21.998 15.486 13.526 1.00 1.00
HETATM 602 H POC 1 0 21.998 15.486 12.527 1.00 1.00
HETATM 603 H POC 1 0 21.998 15.486 11.528 1.00 1.00
HETATM 604 H POC 1 0 21.998 15.486 10.530 1.00 1.00
HETATM 605 H POC 1 0 21.998 15.486 9.531 1.00 1.00
HETATM 606 H POC 1 0 21.998 15.486 8.533 1.00 1.00
HETATM 607 H POC 1 0 21.998 15.486 7.534 1.00 1.00
HETATM 608 H POC 1 0 22.997 15.486 7.534 1.00 1.00
HETATM 609 H POC 1 0 22.997 15.486 8.533 1.00 1.00
HETATM 610 H POC 1 0 22.997 15.486 9.531 1.00 1.00
HETATM 611 H POC 1 0 22.997 15.486 10.530 1.00 1.00
HETATM 612 H POC 1 0 22.997 16.485 10.530 1.00 1.00
HETATM 613 H POC 1 0 22.997 16.485 11.528 1.00 1.00
HETATM 614 H POC 1 0 22.997 15.486 11.528 1.00 1.00
HETATM 615 H POC 1 0 22.997 14.487 11.528 1.00 1.00
HETATM 616 H POC 1 0 22.997 14.487 12.527 1.00 1.00
HETATM 617 H POC 1 0 22.997 14.487 13.526 1.00 1.00
HETATM 618 H POC 1 0 22.997 14.487 14.524 1.00 1.00
HETATM 619 H POC 1 0 22.997 14.487 15.523 1.00 1.00
HETATM 620 H POC 1 0 22.997 14.487 16.521 1.00 1.00
HETATM 621 H POC 1 0 22.997 14.487 17.520 1.00 1.00
HETATM 622 H POC 1 0 22.997 14.487 18.519 1.00 1.00
HETATM 623 H POC 1 0 23.995 15.486 11.528 1.00 1.00
HETATM 624 H POC 1 0 22.997 15.486 12.527 1.00 1.00
HETATM 625 H POC 1 0 22.997 15.486 13.526 1.00 1.00
HETATM 626 H POC 1 0 22.997 15.486 14.524 1.00 1.00
HETATM 627 H POC 1 0 23.995 15.486 14.524 1.00 1.00
HETATM 628 H POC 1 0 23.995 15.486 15.523 1.00 1.00
HETATM 629 H POC 1 0 23.995 15.486 16.521 1.00 1.00
HETATM 630 H POC 1 0 23.995 15.486 17.520 1.00 1.00
HETATM 631 H POC 1 0 23.995 15.486 18.519 1.00 1.00
HETATM 632 H POC 1 0 23.995 16.485 17.520 1.00 1.00
HETATM 633 H POC 1 0 22.997 16.485 17.520 1.00 1.00
HETATM 634 H POC 1 0 22.997 16.485 16.521 1.00 1.00
HETATM 635 H POC 1 0 22.997 16.485 15.523 1.00 1.00
HETATM 636 H POC 1 0 23.995 16.485 16.521 1.00 1.00
HETATM 637 H POC 1 0 22.997 15.486 15.523 1.00 1.00
HETATM 638 H POC 1 0 22.997 15.486 16.521 1.00 1.00
HETATM 639 H POC 1 0 22.997 15.486 17.520 1.00 1.00
HETATM 640 H POC 1 0 22.997 15.486 18.519 1.00 1.00
HETATM 641 H POC 1 0 20.001 16.485 18.519 1.00 1.00
HETATM 642 H POC 1 0 21.000 17.483 17.520 1.00 1.00
HETATM 643 H POC 1 0 21.998 17.483 17.520 1.00 1.00
HETATM 644 H POC 1 0 21.998 16.485 17.520 1.00 1.00
HETATM 645 H POC 1 0 20.001 16.485 17.520 1.00 1.00
HETATM 646 H POC 1 0 21.998 16.485 16.521 1.00 1.00
HETATM 647 H POC 1 0 20.001 16.485 16.521 1.00 1.00
HETATM 648 H POC 1 0 21.998 16.485 15.523 1.00 1.00
HETATM 649 H POC 1 0 20.001 16.485 15.523 1.00 1.00
HETATM 650 H POC 1 0 21.998 16.485 14.524 1.00 1.00
HETATM 651 H POC 1 0 20.001 16.485 14.524 1.00 1.00
HETATM 652 H POC 1 0 21.998 16.485 13.526 1.00 1.00
HETATM 653 H POC 1 0 20.001 16.485 13.526 1.00 1.00
HETATM 654 H POC 1 0 21.998 16.485 12.527 1.00 1.00
HETATM 655 H POC 1 0 20.001 16.485 12.527 1.00 1.00
HETATM 656 H POC 1 0 21.998 16.485 11.528 1.00 1.00
HETATM 657 H POC 1 0 20.001 16.485 11.528 1.00 1.00
HETATM 658 H POC 1 0 21.000 17.483 10.530 1.00 1.00
HETATM 659 H POC 1 0 21.998 17.483 10.530 1.00 1.00
HETATM 660 H POC 1 0 21.998 16.485 10.530 1.00 1.00
HETATM 661 H POC 1 0 20.001 16.485 10.530 1.00 1.00
HETATM 662 H POC 1 0 21.000 17.483 9.531 1.00 1.00
HETATM 663 H POC 1 0 21.998 16.485 9.531 1.00 1.00
HETATM 664 H POC 1 0 20.001 16.485 9.531 1.00 1.00
HETATM 665 H POC 1 0 21.000 17.483 8.533 1.00 1.00
HETATM 666 H POC 1 0 21.998 16.485 8.533 1.00 1.00
HETATM 667 H POC 1 0 20.001 16.485 8.533 1.00 1.00
HETATM 668 H POC 1 0 21.000 17.483 7.534 1.00 1.00
HETATM 669 H POC 1 0 21.998 16.485 7.534 1.00 1.00
HETATM 670 H POC 1 0 20.001 16.485 7.534 1.00 1.00
HETATM 671 H POC 1 0 20.001 16.485 6.536 1.00 1.00
HETATM 672 H POC 1 0 21.998 15.486 6.536 1.00 1.00
HETATM 673 H POC 1 0 20.001 15.486 6.536 1.00 1.00
HETATM 674 H POC 1 0 20.001 14.487 6.536 1.00 1.00
HETATM 675 H POC 1 0 21.000 15.486 7.534 1.00 1.00
HETATM 676 H POC 1 0 20.001 14.487 7.534 1.00 1.00
HETATM 677 H POC 1 0 21.000 15.486 8.533 1.00 1.00
HETATM 678 H POC 1 0 20.001 14.487 8.533 1.00 1.00
HETATM 679 H POC 1 0 21.000 15.486 9.531 1.00 1.00
HETATM 680 H POC 1 0 20.001 14.487 9.531 1.00 1.00
HETATM 681 H POC 1 0 21.000 15.486 10.530 1.00 1.00
HETATM 682 H POC 1 0 20.001 14.487 10.530 1.00 1.00
HETATM 683 H POC 1 0 21.000 15.486 11.528 1.00 1.00
HETATM 684 H POC 1 0 20.001 14.487 11.528 1.00 1.00
HETATM 685 H POC 1 0 21.000 15.486 12.527 1.00 1.00
HETATM 686 H POC 1 0 20.001 14.487 12.527 1.00 1.00
HETATM 687 H POC 1 0 21.000 15.486 13.526 1.00 1.00
HETATM 688 H POC 1 0 20.001 14.487 13.526 1.00 1.00
HETATM 689 H POC 1 0 21.000 15.486 14.524 1.00 1.00
HETATM 690 H POC 1 0 20.001 14.487 14.524 1.00 1.00
HETATM 691 H POC 1 0 21.000 15.486 15.523 1.00 1.00
HETATM 692 H POC 1 0 20.001 14.487 15.523 1.00 1.00
HETATM 693 H POC 1 0 21.000 15.486 16.521 1.00 1.00
HETATM 694 H POC 1 0 20.001 14.487 16.521 1.00 1.00
HETATM 695 H POC 1 0 21.000 15.486 17.520 1.00 1.00
HETATM 696 H POC 1 0 20.001 14.487 17.520 1.00 1.00
HETATM 697 H POC 1 0 21.000 15.486 18.519 1.00 1.00
HETATM 698 H POC 1 0 20.001 14.487 18.519 1.00 1.00
HETATM 699 H POC 1 0 21.000 15.486 19.517 1.00 1.00
HETATM 700 H POC 1 0 20.001 14.487 19.517 1.00 1.00
HETATM 701 H POC 1 0 20.001 14.487 20.516 1.00 1.00
HETATM 702 H POC 1 0 20.001 14.487 21.514 1.00 1.00
HETATM 703 H POC 1 0 21.000 12.490 20.516 1.00 1.00
HETATM 704 H POC 1 0 20.001 13.489 20.516 1.00 1.00
HETATM 705 H POC 1 0 21.998 14.487 19.517 1.00 1.00
HETATM 706 H POC 1 0 21.000 13.489 19.517 1.00 1.00
HETATM 707 H POC 1 0 21.998 14.487 18.519 1.00 1.00
HETATM 708 H POC 1 0 21.000 13.489 18.519 1.00 1.00
HETATM 709 H POC 1 0 21.998 14.487 17.520 1.00 1.00
HETATM 710 H POC 1 0 21.000 13.489 17.520 1.00 1.00
HETATM 711 H POC 1 0 21.998 14.487 16.521 1.00 1.00
HETATM 712 H POC 1 0 21.000 13.489 16.521 1.00 1.00
HETATM 713 H POC 1 0 21.998 14.487 15.523 1.00 1.00
HETATM 714 H POC 1 0 21.000 13.489 15.523 1.00 1.00
HETATM 715 H POC 1 0 21.998 14.487 14.524 1.00 1.00
HETATM 716 H POC 1 0 21.000 13.489 14.524 1.00 1.00
HETATM 717 H POC 1 0 21.998 14.487 13.526 1.00 1.00
HETATM 718 H POC 1 0 21.000 13.489 13.526 1.00 1.00
HETATM 719 H POC 1 0 21.998 14.487 12.527 1.00 1.00
HETATM 720 H POC 1 0 21.000 13.489 12.527 1.00 1.00
HETATM 721 H POC 1 0 21.998 14.487 11.528 1.00 1.00
HETATM 722 H POC 1 0 21.000 13.489 11.528 1.00 1.00
HETATM 723 H POC 1 0 21.998 14.487 10.530 1.00 1.00
HETATM 724 H POC 1 0 21.000 13.489 10.530 1.00 1.00
HETATM 725 H POC 1 0 21.998 14.487 9.531 1.00 1.00
HETATM 726 H POC 1 0 21.000 13.489 9.531 1.00 1.00
HETATM 727 H POC 1 0 21.998 14.487 8.533 1.00 1.00
HETATM 728 H POC 1 0 21.000 13.489 8.533 1.00 1.00
HETATM 729 H POC 1 0 21.998 14.487 7.534 1.00 1.00
HETATM 730 H POC 1 0 21.000 13.489 7.534 1.00 1.00
HETATM 731 H POC 1 0 21.000 13.489 6.536 1.00 1.00
HETATM 732 H POC 1 0 21.998 13.489 4.538 1.00 1.00
HETATM 733 H POC 1 0 21.000 13.489 5.537 1.00 1.00
HETATM 734 H POC 1 0 22.997 15.486 6.536 1.00 1.00
HETATM 735 H POC 1 0 21.998 14.487 6.536 1.00 1.00
HETATM 736 H POC 1 0 23.995 13.489 7.534 1.00 1.00
HETATM 737 H POC 1 0 22.997 14.487 7.534 1.00 1.00
HETATM 738 H POC 1 0 23.995 13.489 8.533 1.00 1.00
HETATM 739 H POC 1 0 24.994 13.489 8.533 1.00 1.00
HETATM 740 H POC 1 0 22.997 14.487 8.533 1.00 1.00
HETATM 741 H POC 1 0 23.995 13.489 9.531 1.00 1.00
HETATM 742 H POC 1 0 22.997 14.487 9.531 1.00 1.00
HETATM 743 H POC 1 0 23.995 15.486 10.530 1.00 1.00
HETATM 744 H POC 1 0 23.995 13.489 10.530 1.00 1.00
HETATM 745 H POC 1 0 23.995 13.489 11.528 1.00 1.00
HETATM 746 H POC 1 0 23.995 13.489 12.527 1.00 1.00
HETATM 747 H POC 1 0 23.995 13.489 13.526 1.00 1.00
HETATM 748 H POC 1 0 23.995 13.489 14.524 1.00 1.00
HETATM 749 H POC 1 0 23.995 13.489 15.523 1.00 1.00
HETATM 750 H POC 1 0 23.995 13.489 16.521 1.00 1.00
HETATM 751 H POC 1 0 23.995 13.489 17.520 1.00 1.00
HETATM 752 H POC 1 0 22.997 14.487 10.530 1.00 1.00
HETATM 753 H POC 1 0 23.995 14.487 11.528 1.00 1.00
HETATM 754 H POC 1 0 23.995 14.487 12.527 1.00 1.00
HETATM 755 H POC 1 0 23.995 14.487 13.526 1.00 1.00
HETATM 756 H POC 1 0 23.995 14.487 14.524 1.00 1.00
HETATM 757 H POC 1 0 23.995 14.487 15.523 1.00 1.00
HETATM 758 H POC 1 0 24.994 15.486 16.521 1.00 1.00
HETATM 759 H POC 1 0 23.995 14.487 16.521 1.00 1.00
HETATM 760 H POC 1 0 24.994 15.486 17.520 1.00 1.00
HETATM 761 H POC 1 0 25.993 14.487 17.520 1.00 1.00
HETATM 762 H POC 1 0 23.995 14.487 17.520 1.00 1.00
HETATM 763 H POC 1 0 23.995 14.487 18.519 1.00 1.00
HETATM 764 H POC 1 0 23.995 13.489 18.519 1.00 1.00
HETATM 765 H POC 1 0 23.995 13.489 19.517 1.00 1.00
HETATM 766 H POC 1 0 24.994 11.492 18.519 1.00 1.00
HETATM 767 H POC 1 0 24.994 13.489 17.520 1.00 1.00
HETATM 768 H POC 1 0 24.994 11.492 17.520 1.00 1.00
HETATM 769 H POC 1 0 24.994 13.489 16.521 1.00 1.00
HETATM 770 H POC 1 0 24.994 11.492 16.521 1.00 1.00
HETATM 771 H POC 1 0 25.993 12.490 16.521 1.00 1.00
HETATM 772 H POC 1 0 24.994 13.489 15.523 1.00 1.00
HETATM 773 H POC 1 0 24.994 11.492 15.523 1.00 1.00
HETATM 774 H POC 1 0 25.993 12.490 15.523 1.00 1.00
HETATM 775 H POC 1 0 24.994 13.489 14.524 1.00 1.00
HETATM 776 H POC 1 0 24.994 11.492 14.524 1.00 1.00
HETATM 777 H POC 1 0 25.993 12.490 14.524 1.00 1.00
HETATM 778 H POC 1 0 24.994 13.489 13.526 1.00 1.00
HETATM 779 H POC 1 0 24.994 11.492 13.526 1.00 1.00
HETATM 780 H POC 1 0 25.993 12.490 13.526 1.00 1.00
HETATM 781 H POC 1 0 24.994 13.489 12.527 1.00 1.00
HETATM 782 H POC 1 0 24.994 11.492 12.527 1.00 1.00
HETATM 783 H POC 1 0 25.993 12.490 12.527 1.00 1.00
HETATM 784 H POC 1 0 24.994 13.489 11.528 1.00 1.00
HETATM 785 H POC 1 0 25.993 12.490 11.528 1.00 1.00
HETATM 786 H POC 1 0 24.994 13.489 10.530 1.00 1.00
HETATM 787 H POC 1 0 25.993 12.490 10.530 1.00 1.00
HETATM 788 H POC 1 0 24.994 12.490 8.533 1.00 1.00
HETATM 789 H POC 1 0 24.994 12.490 7.534 1.00 1.00
HETATM 790 H POC 1 0 24.994 13.489 9.531 1.00 1.00
HETATM 791 H POC 1 0 25.993 12.490 9.531 1.00 1.00
HETATM 792 H POC 1 0 25.993 11.492 9.531 1.00 1.00
HETATM 793 H POC 1 0 24.994 11.492 10.530 1.00 1.00
HETATM 794 H POC 1 0 24.994 11.492 11.528 1.00 1.00
HETATM 795 H POC 1 0 23.995 9.495 11.528 1.00 1.00
HETATM 796 H POC 1 0 24.994 10.493 11.528 1.00 1.00
HETATM 797 H POC 1 0 22.997 10.493 11.528 1.00 1.00
HETATM 798 H POC 1 0 23.995 11.492 12.527 1.00 1.00
HETATM 799 H POC 1 0 23.995 9.495 12.527 1.00 1.00
HETATM 800 H POC 1 0 24.994 10.493 12.527 1.00 1.00
HETATM 801 H POC 1 0 22.997 10.493 12.527 1.00 1.00
HETATM 802 H POC 1 0 23.995 11.492 13.526 1.00 1.00
HETATM 803 H POC 1 0 23.995 9.495 13.526 1.00 1.00
HETATM 804 H POC 1 0 24.994 10.493 13.526 1.00 1.00
HETATM 805 H POC 1 0 22.997 10.493 13.526 1.00 1.00
HETATM 806 H POC 1 0 23.995 11.492 14.524 1.00 1.00
HETATM 807 H POC 1 0 23.995 9.495 14.524 1.00 1.00
HETATM 808 H POC 1 0 24.994 10.493 14.524 1.00 1.00
HETATM 809 H POC 1 0 22.997 10.493 14.524 1.00 1.00
HETATM 810 H POC 1 0 23.995 11.492 15.523 1.00 1.00
HETATM 811 H POC 1 0 22.997 10.493 15.523 1.00 1.00
HETATM 812 H POC 1 0 23.995 11.492 16.521 1.00 1.00
HETATM 813 H POC 1 0 22.997 10.493 16.521 1.00 1.00
HETATM 814 H POC 1 0 23.995 11.492 17.520 1.00 1.00
HETATM 815 H POC 1 0 22.997 10.493 17.520 1.00 1.00
HETATM 816 H POC 1 0 23.995 11.492 18.519 1.00 1.00
HETATM 817 H POC 1 0 24.994 10.493 18.519 1.00 1.00
HETATM 818 H POC 1 0 22.997 10.493 18.519 1.00 1.00
HETATM 819 H POC 1 0 23.995 11.492 19.517 1.00 1.00
HETATM 820 H POC 1 0 23.995 9.495 19.517 1.00 1.00
HETATM 821 H POC 1 0 24.994 9.495 19.517 1.00 1.00
HETATM 822 H POC 1 0 24.994 9.495 20.516 1.00 1.00
HETATM 823 H POC 1 0 24.994 9.495 21.514 1.00 1.00
HETATM 824 H POC 1 0 24.994 9.495 22.513 1.00 1.00
HETATM 825 H POC 1 0 24.994 8.496 22.513 1.00 1.00
HETATM 826 H POC 1 0 24.994 8.496 23.511 1.00 1.00
HETATM 827 H POC 1 0 24.994 7.497 23.511 1.00 1.00
HETATM 828 H POC 1 0 24.994 7.497 22.513 1.00 1.00
HETATM 829 H POC 1 0 24.994 7.497 21.514 1.00 1.00
HETATM 830 H POC 1 0 25.993 7.497 21.514 1.00 1.00
HETATM 831 H POC 1 0 25.993 8.496 21.514 1.00 1.00
HETATM 832 H POC 1 0 25.993 8.496 20.516 1.00 1.00
HETATM 833 H POC 1 0 26.991 8.496 21.514 1.00 1.00
HETATM 834 H POC 1 0 26.991 9.495 21.514 1.00 1.00
HETATM 835 H POC 1 0 26.991 9.495 20.516 1.00 1.00
HETATM 836 H POC 1 0 23.995 7.497 21.514 1.00 1.00
HETATM 837 H POC 1 0 23.995 8.496 21.514 1.00 1.00
HETATM 838 H POC 1 0 23.995 8.496 20.516 1.00 1.00
HETATM 839 H POC 1 0 22.997 8.496 21.514 1.00 1.00
HETATM 840 H POC 1 0 22.997 9.495 21.514 1.00 1.00
HETATM 841 H POC 1 0 22.997 9.495 20.516 1.00 1.00
HETATM 842 H POC 1 0 24.994 6.499 22.513 1.00 1.00
HETATM 843 H POC 1 0 25.993 7.497 22.513 1.00 1.00
HETATM 844 H POC 1 0 23.995 7.497 22.513 1.00 1.00
HETATM 845 H POC 1 0 25.993 8.496 22.513 1.00 1.00
HETATM 846 H POC 1 0 23.995 8.496 22.513 1.00 1.00
HETATM 847 H POC 1 0 25.993 9.495 22.513 1.00 1.00
HETATM 848 H POC 1 0 24.994 8.496 21.514 1.00 1.00
HETATM 849 H POC 1 0 25.993 9.495 21.514 1.00 1.00
HETATM 850 H POC 1 0 25.993 10.493 21.514 1.00 1.00
HETATM 851 H POC 1 0 25.993 10.493 20.516 1.00 1.00
HETATM 852 H POC 1 0 25.993 10.493 19.517 1.00 1.00
HETATM 853 H POC 1 0 24.994 8.496 20.516 1.00 1.00
HETATM 854 H POC 1 0 25.993 9.495 20.516 1.00 1.00
HETATM 855 H POC 1 0 25.993 9.495 19.517 1.00 1.00
HETATM 856 H POC 1 0 22.997 9.495 19.517 1.00 1.00
HETATM 857 H POC 1 0 24.994 10.493 19.517 1.00 1.00
HETATM 858 H POC 1 0 22.997 10.493 19.517 1.00 1.00
HETATM 859 H POC 1 0 23.995 11.492 20.516 1.00 1.00
HETATM 860 H POC 1 0 23.995 9.495 20.516 1.00 1.00
HETATM 861 H POC 1 0 24.994 10.493 20.516 1.00 1.00
HETATM 862 H POC 1 0 22.997 10.493 20.516 1.00 1.00
HETATM 863 H POC 1 0 23.995 9.495 21.514 1.00 1.00
HETATM 864 H POC 1 0 24.994 10.493 21.514 1.00 1.00
HETATM 865 H POC 1 0 23.995 9.495 22.513 1.00 1.00
HETATM 866 H POC 1 0 24.994 10.493 22.513 1.00 1.00
HETATM 867 H POC 1 0 22.997 10.493 21.514 1.00 1.00
HETATM 868 H POC 1 0 23.995 11.492 21.514 1.00 1.00
HETATM 869 H POC 1 0 21.998 11.492 21.514 1.00 1.00
HETATM 870 H POC 1 0 23.995 12.490 21.514 1.00 1.00
HETATM 871 H POC 1 0 21.998 12.490 21.514 1.00 1.00
HETATM 872 H POC 1 0 22.997 13.489 20.516 1.00 1.00
HETATM 873 H POC 1 0 22.997 11.492 20.516 1.00 1.00
HETATM 874 H POC 1 0 23.995 12.490 20.516 1.00 1.00
HETATM 875 H POC 1 0 21.998 12.490 20.516 1.00 1.00
HETATM 876 H POC 1 0 22.997 13.489 19.517 1.00 1.00
HETATM 877 H POC 1 0 22.997 11.492 19.517 1.00 1.00
HETATM 878 H POC 1 0 23.995 12.490 19.517 1.00 1.00
HETATM 879 H POC 1 0 21.998 12.490 19.517 1.00 1.00
HETATM 880 H POC 1 0 22.997 13.489 18.519 1.00 1.00
HETATM 881 H POC 1 0 22.997 11.492 18.519 1.00 1.00
HETATM 882 H POC 1 0 23.995 12.490 18.519 1.00 1.00
HETATM 883 H POC 1 0 21.998 12.490 18.519 1.00 1.00
HETATM 884 H POC 1 0 22.997 13.489 17.520 1.00 1.00
HETATM 885 H POC 1 0 22.997 11.492 17.520 1.00 1.00
HETATM 886 H POC 1 0 23.995 12.490 17.520 1.00 1.00
HETATM 887 H POC 1 0 21.998 12.490 17.520 1.00 1.00
HETATM 888 H POC 1 0 22.997 13.489 16.521 1.00 1.00
HETATM 889 H POC 1 0 22.997 11.492 16.521 1.00 1.00
HETATM 890 H POC 1 0 23.995 12.490 16.521 1.00 1.00
HETATM 891 H POC 1 0 21.998 12.490 16.521 1.00 1.00
HETATM 892 H POC 1 0 22.997 13.489 15.523 1.00 1.00
HETATM 893 H POC 1 0 22.997 11.492 15.523 1.00 1.00
HETATM 894 H POC 1 0 23.995 12.490 15.523 1.00 1.00
HETATM 895 H POC 1 0 21.998 12.490 15.523 1.00 1.00
HETATM 896 H POC 1 0 22.997 13.489 14.524 1.00 1.00
HETATM 897 H POC 1 0 22.997 11.492 14.524 1.00 1.00
HETATM 898 H POC 1 0 23.995 12.490 14.524 1.00 1.00
HETATM 899 H POC 1 0 21.998 12.490 14.524 1.00 1.00
HETATM 900 H POC 1 0 22.997 13.489 13.526 1.00 1.00
HETATM 901 H POC 1 0 22.997 11.492 13.526 1.00 1.00
HETATM 902 H POC 1 0 23.995 12.490 13.526 1.00 1.00
HETATM 903 H POC 1 0 21.998 12.490 13.526 1.00 1.00
HETATM 904 H POC 1 0 22.997 13.489 12.527 1.00 1.00
HETATM 905 H POC 1 0 22.997 11.492 12.527 1.00 1.00
HETATM 906 H POC 1 0 23.995 12.490 12.527 1.00 1.00
HETATM 907 H POC 1 0 21.998 12.490 12.527 1.00 1.00
HETATM 908 H POC 1 0 22.997 13.489 11.528 1.00 1.00
HETATM 909 H POC 1 0 22.997 11.492 11.528 1.00 1.00
HETATM 910 H POC 1 0 23.995 12.490 11.528 1.00 1.00
HETATM 911 H POC 1 0 21.998 12.490 11.528 1.00 1.00
HETATM 912 H POC 1 0 22.997 13.489 10.530 1.00 1.00
HETATM 913 H POC 1 0 22.997 11.492 10.530 1.00 1.00
HETATM 914 H POC 1 0 23.995 12.490 10.530 1.00 1.00
HETATM 915 H POC 1 0 21.998 12.490 10.530 1.00 1.00
HETATM 916 H POC 1 0 22.997 13.489 9.531 1.00 1.00
HETATM 917 H POC 1 0 22.997 11.492 9.531 1.00 1.00
HETATM 918 H POC 1 0 23.995 12.490 9.531 1.00 1.00
HETATM 919 H POC 1 0 21.998 12.490 9.531 1.00 1.00
HETATM 920 H POC 1 0 22.997 13.489 8.533 1.00 1.00
HETATM 921 H POC 1 0 22.997 11.492 8.533 1.00 1.00
HETATM 922 H POC 1 0 23.995 12.490 8.533 1.00 1.00
HETATM 923 H POC 1 0 21.998 12.490 8.533 1.00 1.00
HETATM 924 H POC 1 0 22.997 13.489 7.534 1.00 1.00
HETATM 925 H POC 1 0 22.997 11.492 7.534 1.00 1.00
HETATM 926 H POC 1 0 23.995 12.490 7.534 1.00 1.00
HETATM 927 H POC 1 0 21.998 12.490 7.534 1.00 1.00
HETATM 928 H POC 1 0 22.997 13.489 6.536 1.00 1.00
HETATM 929 H POC 1 0 22.997 11.492 6.536 1.00 1.00
HETATM 930 H POC 1 0 23.995 12.490 6.536 1.00 1.00
HETATM 931 H POC 1 0 21.998 12.490 6.536 1.00 1.00
HETATM 932 H POC 1 0 22.997 13.489 5.537 1.00 1.00
HETATM 933 H POC 1 0 22.997 11.492 5.537 1.00 1.00
HETATM 934 H POC 1 0 23.995 12.490 5.537 1.00 1.00
HETATM 935 H POC 1 0 21.998 12.490 5.537 1.00 1.00
HETATM 936 H POC 1 0 22.997 13.489 4.538 1.00 1.00
HETATM 937 H POC 1 0 22.997 11.492 4.538 1.00 1.00
HETATM 938 H POC 1 0 23.995 12.490 4.538 1.00 1.00
HETATM 939 H POC 1 0 21.998 12.490 4.538 1.00 1.00
HETATM 940 H POC 1 0 22.997 13.489 3.540 1.00 1.00
HETATM 941 H POC 1 0 22.997 11.492 3.540 1.00 1.00
HETATM 942 H POC 1 0 23.995 12.490 3.540 1.00 1.00
HETATM 943 H POC 1 0 21.998 12.490 3.540 1.00 1.00

2719
distro/test_data/concavity/1nlua.pdb/1nlua_concavity_residue.pdb Normal file
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223
distro/test_data/concavity/1t7qa.pdb/1t7qa_A_concavity.scores Normal file
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# 1t7qa_A_concavity.scores
# concavity -v -cavity_rank_method 1 -print_grid_pdb 1 ../../1t7qa.pdb concavity
1 D 0
2 L 0.000187606
3 D 5.67807e-05
4 I 8.98362e-05
5 M 3.34435e-05
6 M 8.01636e-05
7 L 4.29182e-05
8 T 1.79169e-05
9 F 0.000304338
10 H 2.64642e-05
11 H 3.55372e-05
12 F 0.000957039
13 G 0.00697847
14 K 0.0461896
15 D 0.00533102
16 F 0.00156428
17 P 0.00977706
18 K 0.0150969
19 S 0.00119293
20 E 0.00049939
21 K 0.0024319
22 L 0.0160504
23 S 0.0804006
24 P 0.0582703
25 D 0.14371
26 A 0.0686407
27 F 0.025346
28 I 0.0284062
29 Q 0.0415722
30 V 0.00731667
31 A 0.0016583
32 L 0.00294674
33 Q 0.00111227
34 L 6.06354e-05
35 A 7.17753e-06
36 Y 6.59116e-06
37 Y 3.35105e-07
38 R 0
39 I 0
40 Y 0
41 G 0
42 Q 1.34296e-07
43 A 3.13337e-06
44 C 0.000372354
45 A 0.00270685
46 T 0.00804952
47 Y 0.0782476
48 E 0.131907
49 S 0.166311
50 A 0.123144
51 S 0.144032
52 L 0.0543659
53 R 0.0703461
54 M 0.0123817
55 F 0.00301176
56 H 0.000605611
57 L 0.00348511
58 G 0.0215845
59 R 0.0659505
60 T 0.104523
61 D 0.0489945
62 T 0.0220942
63 I 0.0943889
64 R 0.00917124
65 S 0.016251
66 A 0.00135882
67 S 0.000723436
68 I 3.73432e-05
69 D 0.0002018
70 S 0.000527813
71 L 3.43393e-05
72 A 1.30987e-06
73 F 2.76403e-05
74 V 8.31239e-06
75 K 0
76 G 0
77 M 0
78 G 0
79 D 0
80 S 0
81 T 0
82 V 0
83 P 0
84 E 0
85 Q 0
86 Q 0
87 K 0
88 V 0
89 E 6.21519e-06
90 L 6.25539e-05
91 L 0.000701917
92 R 0.0011803
93 K 0.000973218
94 A 0.00508932
95 V 0.0159991
96 Q 0.00730458
97 A 0.00745019
98 H 0.0610468
99 R 0.0964854
100 A 0.0151802
101 Y 0.0192698
102 T 0.105204
103 D 0.0292798
104 R 0.00842737
105 A 0.025781
106 I 0.0742643
107 R 0.00768167
108 G 0.00229712
109 E 0.00073184
110 A 0.00294013
111 F 0.000211522
112 D 0.00343456
113 R 0.0359551
114 H 0.000179087
115 L 6.40176e-05
116 L 0.00161934
117 G 5.4771e-05
118 L 3.50808e-06
119 K 0.000183015
120 L 5.97229e-05
121 Q 9.44069e-08
122 A 0
123 I 0
124 E 0
125 D 0
126 L 0
127 V 0
128 S 0
129 M 0
130 P 0
131 D 0
132 I 0
133 F 1.94694e-06
134 M 0
135 D 0
136 T 1.33055e-06
137 S 3.46672e-05
138 Y 0.000391533
139 A 0.000431939
140 I 0.000651058
141 A 0.00245844
142 M 0.00707333
143 H 0.00394846
144 F 0.0202664
145 N 0.00358939
146 L 0.0128041
147 S 0.0544073
148 T 0.0790798
149 S 0.117644
150 Q 0.177582
151 V 0.104672
152 P 0.13948
153 A 0.0278696
154 K 0.00533061
155 T 0.00157753
156 D 0.00025668
157 C 0.00291563
158 V 0.00258294
159 M 0.027688
160 A 0.00804118
161 F 0.0439127
162 G 0.0153617
163 P 0.0108727
164 V 0.0396289
165 V 0.00660917
166 P 0.00077722
167 D 0.000339342
168 G 0.00138316
169 Y 0.00856842
170 G 0.0103614
171 I 0.0233328
172 C 0.0361844
173 Y 0.0694765
174 N 0.0203805
175 P 0.0646217
176 M 0.0122546
177 E 0.00654372
178 A 0.00147799
179 H 0.00329967
180 I 0.0064305
181 N 0.00320792
182 F 0.00350942
183 S 0.00324668
184 V 0.000508862
185 S 0.00294399
186 A 0.0002968
187 Y 0.00194948
188 N 0
189 S 0
190 C 5.18102e-06
191 A 0
192 E 0
193 T 1.22326e-05
194 N 0
195 A 1.23375e-05
196 A 0
197 R 0
198 M 9.46637e-06
199 A 5.10137e-07
200 H 0
201 Y 1.90102e-07
202 L 0.000360639
203 E 4.73205e-06
204 K 0
205 A 3.01967e-06
206 L 0.00132645
207 L 4.26669e-07
208 D 0
209 M 0.000657297
210 R 2.48205e-07
211 T 0
212 L 0
213 L 5.00801e-05
214 Q 0
215 N 0
216 H 0
217 P 0
218 R 3.15521e-05
219 A 0
220 K 0

174431
distro/test_data/concavity/1t7qa.pdb/1t7qa_concavity.dx Normal file
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31
distro/test_data/concavity/1t7qa.pdb/1t7qa_concavity.pml Normal file
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load 1t7qa_concavity_residue.pdb
bg white
set ray_shadow=0
set depth_cue=0
set ray_trace_fog=0
hide everything
remove resn hoh
select backbone, name c+n+o+ca and !het
deselect
select prot, !het
deselect
cmd.spectrum('b', 'blue_white_red', selection='prot')
color yellow, het
show sticks, het
show spheres, backbone
load 1t7qa_concavity.dx, grid_map
isomesh grid_mesh, grid_map, 0.0
color green, grid_mesh
orient
zoom grid_mesh
#ray 1200, 1200
#png 1t7qa_concavity.png

638
distro/test_data/concavity/1t7qa.pdb/1t7qa_concavity_pocket.pdb Normal file
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@@ -0,0 +1,638 @@
HETATM 0 H POC 1 0 73.892 8.620 -10.487 1.00 1.00
HETATM 1 H POC 1 0 73.892 8.620 -9.491 1.00 1.00
HETATM 2 H POC 1 0 73.892 8.620 -8.495 1.00 1.00
HETATM 3 H POC 1 0 73.892 8.620 -7.499 1.00 1.00
HETATM 4 H POC 1 0 73.892 8.620 -6.502 1.00 1.00
HETATM 5 H POC 1 0 73.892 7.624 -6.502 1.00 1.00
HETATM 6 H POC 1 0 72.896 7.624 -6.502 1.00 1.00
HETATM 7 H POC 1 0 72.896 7.624 -5.506 1.00 1.00
HETATM 8 H POC 1 0 72.896 7.624 -4.510 1.00 1.00
HETATM 9 H POC 1 0 71.900 7.624 -4.510 1.00 1.00
HETATM 10 H POC 1 0 71.900 7.624 -3.514 1.00 1.00
HETATM 11 H POC 1 0 71.900 8.620 -3.514 1.00 1.00
HETATM 12 H POC 1 0 70.904 8.620 -3.514 1.00 1.00
HETATM 13 H POC 1 0 70.904 8.620 -2.518 1.00 1.00
HETATM 14 H POC 1 0 70.904 9.616 -2.518 1.00 1.00
HETATM 15 H POC 1 0 69.907 9.616 -2.518 1.00 1.00
HETATM 16 H POC 1 0 69.907 9.616 -1.522 1.00 1.00
HETATM 17 H POC 1 0 69.907 8.620 -1.522 1.00 1.00
HETATM 18 H POC 1 0 69.907 7.624 -1.522 1.00 1.00
HETATM 19 H POC 1 0 69.907 7.624 -2.518 1.00 1.00
HETATM 20 H POC 1 0 69.907 7.624 -3.514 1.00 1.00
HETATM 21 H POC 1 0 69.907 7.624 -4.510 1.00 1.00
HETATM 22 H POC 1 0 69.907 7.624 -5.506 1.00 1.00
HETATM 23 H POC 1 0 69.907 7.624 -6.502 1.00 1.00
HETATM 24 H POC 1 0 69.907 8.620 -6.502 1.00 1.00
HETATM 25 H POC 1 0 69.907 9.616 -6.502 1.00 1.00
HETATM 26 H POC 1 0 69.907 9.616 -5.506 1.00 1.00
HETATM 27 H POC 1 0 69.907 9.616 -4.510 1.00 1.00
HETATM 28 H POC 1 0 69.907 10.612 -4.510 1.00 1.00
HETATM 29 H POC 1 0 69.907 10.612 -3.514 1.00 1.00
HETATM 30 H POC 1 0 68.911 10.612 -3.514 1.00 1.00
HETATM 31 H POC 1 0 68.911 10.612 -2.518 1.00 1.00
HETATM 32 H POC 1 0 68.911 9.616 -3.514 1.00 1.00
HETATM 33 H POC 1 0 68.911 8.620 -3.514 1.00 1.00
HETATM 34 H POC 1 0 68.911 8.620 -2.518 1.00 1.00
HETATM 35 H POC 1 0 67.915 8.620 -2.518 1.00 1.00
HETATM 36 H POC 1 0 67.915 8.620 -1.522 1.00 1.00
HETATM 37 H POC 1 0 67.915 8.620 -0.525 1.00 1.00
HETATM 38 H POC 1 0 67.915 8.620 0.471 1.00 1.00
HETATM 39 H POC 1 0 67.915 7.624 0.471 1.00 1.00
HETATM 40 H POC 1 0 67.915 7.624 1.467 1.00 1.00
HETATM 41 H POC 1 0 67.915 7.624 2.463 1.00 1.00
HETATM 42 H POC 1 0 67.915 6.628 2.463 1.00 1.00
HETATM 43 H POC 1 0 67.915 6.628 3.459 1.00 1.00
HETATM 44 H POC 1 0 67.915 5.632 3.459 1.00 1.00
HETATM 45 H POC 1 0 66.919 5.632 3.459 1.00 1.00
HETATM 46 H POC 1 0 66.919 5.632 2.463 1.00 1.00
HETATM 47 H POC 1 0 66.919 5.632 1.467 1.00 1.00
HETATM 48 H POC 1 0 66.919 5.632 0.471 1.00 1.00
HETATM 49 H POC 1 0 66.919 5.632 -0.525 1.00 1.00
HETATM 50 H POC 1 0 66.919 5.632 -1.522 1.00 1.00
HETATM 51 H POC 1 0 66.919 5.632 -2.518 1.00 1.00
HETATM 52 H POC 1 0 66.919 5.632 -3.514 1.00 1.00
HETATM 53 H POC 1 0 66.919 6.628 -3.514 1.00 1.00
HETATM 54 H POC 1 0 66.919 6.628 -4.510 1.00 1.00
HETATM 55 H POC 1 0 66.919 7.624 -4.510 1.00 1.00
HETATM 56 H POC 1 0 66.919 7.624 -5.506 1.00 1.00
HETATM 57 H POC 1 0 66.919 8.620 -5.506 1.00 1.00
HETATM 58 H POC 1 0 66.919 8.620 -6.502 1.00 1.00
HETATM 59 H POC 1 0 67.915 8.620 -6.502 1.00 1.00
HETATM 60 H POC 1 0 67.915 7.624 -6.502 1.00 1.00
HETATM 61 H POC 1 0 66.919 9.616 -5.506 1.00 1.00
HETATM 62 H POC 1 0 66.919 9.616 -4.510 1.00 1.00
HETATM 63 H POC 1 0 66.919 9.616 -3.514 1.00 1.00
HETATM 64 H POC 1 0 66.919 9.616 -2.518 1.00 1.00
HETATM 65 H POC 1 0 66.919 9.616 -1.522 1.00 1.00
HETATM 66 H POC 1 0 66.919 9.616 -0.525 1.00 1.00
HETATM 67 H POC 1 0 66.919 9.616 0.471 1.00 1.00
HETATM 68 H POC 1 0 65.923 9.616 0.471 1.00 1.00
HETATM 69 H POC 1 0 65.923 9.616 1.467 1.00 1.00
HETATM 70 H POC 1 0 65.923 9.616 2.463 1.00 1.00
HETATM 71 H POC 1 0 65.923 9.616 3.459 1.00 1.00
HETATM 72 H POC 1 0 65.923 8.620 3.459 1.00 1.00
HETATM 73 H POC 1 0 65.923 8.620 4.455 1.00 1.00
HETATM 74 H POC 1 0 65.923 7.624 4.455 1.00 1.00
HETATM 75 H POC 1 0 64.927 7.624 4.455 1.00 1.00
HETATM 76 H POC 1 0 64.927 7.624 3.459 1.00 1.00
HETATM 77 H POC 1 0 64.927 7.624 2.463 1.00 1.00
HETATM 78 H POC 1 0 64.927 7.624 1.467 1.00 1.00
HETATM 79 H POC 1 0 64.927 7.624 0.471 1.00 1.00
HETATM 80 H POC 1 0 64.927 7.624 -0.525 1.00 1.00
HETATM 81 H POC 1 0 64.927 7.624 -1.522 1.00 1.00
HETATM 82 H POC 1 0 64.927 7.624 -2.518 1.00 1.00
HETATM 83 H POC 1 0 64.927 8.620 -2.518 1.00 1.00
HETATM 84 H POC 1 0 64.927 8.620 -3.514 1.00 1.00
HETATM 85 H POC 1 0 65.923 8.620 -3.514 1.00 1.00
HETATM 86 H POC 1 0 65.923 8.620 -4.510 1.00 1.00
HETATM 87 H POC 1 0 65.923 7.624 -3.514 1.00 1.00
HETATM 88 H POC 1 0 64.927 9.616 -2.518 1.00 1.00
HETATM 89 H POC 1 0 64.927 9.616 -1.522 1.00 1.00
HETATM 90 H POC 1 0 64.927 9.616 -0.525 1.00 1.00
HETATM 91 H POC 1 0 64.927 10.612 -0.525 1.00 1.00
HETATM 92 H POC 1 0 64.927 10.612 0.471 1.00 1.00
HETATM 93 H POC 1 0 64.927 10.612 1.467 1.00 1.00
HETATM 94 H POC 1 0 64.927 10.612 2.463 1.00 1.00
HETATM 95 H POC 1 0 64.927 10.612 3.459 1.00 1.00
HETATM 96 H POC 1 0 63.930 10.612 3.459 1.00 1.00
HETATM 97 H POC 1 0 63.930 9.616 3.459 1.00 1.00
HETATM 98 H POC 1 0 63.930 9.616 4.455 1.00 1.00
HETATM 99 H POC 1 0 63.930 8.620 4.455 1.00 1.00
HETATM 100 H POC 1 0 64.927 9.616 4.455 1.00 1.00
HETATM 101 H POC 1 0 63.930 9.616 2.463 1.00 1.00
HETATM 102 H POC 1 0 63.930 9.616 1.467 1.00 1.00
HETATM 103 H POC 1 0 63.930 9.616 0.471 1.00 1.00
HETATM 104 H POC 1 0 63.930 8.620 0.471 1.00 1.00
HETATM 105 H POC 1 0 63.930 8.620 -0.525 1.00 1.00
HETATM 106 H POC 1 0 63.930 8.620 -1.522 1.00 1.00
HETATM 107 H POC 1 0 62.934 8.620 -0.525 1.00 1.00
HETATM 108 H POC 1 0 62.934 9.616 -0.525 1.00 1.00
HETATM 109 H POC 1 0 61.938 9.616 -0.525 1.00 1.00
HETATM 110 H POC 1 0 61.938 9.616 0.471 1.00 1.00
HETATM 111 H POC 1 0 61.938 9.616 1.467 1.00 1.00
HETATM 112 H POC 1 0 61.938 9.616 2.463 1.00 1.00
HETATM 113 H POC 1 0 61.938 10.612 1.467 1.00 1.00
HETATM 114 H POC 1 0 62.934 10.612 1.467 1.00 1.00
HETATM 115 H POC 1 0 62.934 10.612 2.463 1.00 1.00
HETATM 116 H POC 1 0 62.934 10.612 0.471 1.00 1.00
HETATM 117 H POC 1 0 60.942 10.612 1.467 1.00 1.00
HETATM 118 H POC 1 0 60.942 10.612 0.471 1.00 1.00
HETATM 119 H POC 1 0 60.942 10.612 -0.525 1.00 1.00
HETATM 120 H POC 1 0 60.942 10.612 -1.522 1.00 1.00
HETATM 121 H POC 1 0 60.942 11.608 -1.522 1.00 1.00
HETATM 122 H POC 1 0 60.942 12.605 -1.522 1.00 1.00
HETATM 123 H POC 1 0 60.942 12.605 -0.525 1.00 1.00
HETATM 124 H POC 1 0 60.942 12.605 0.471 1.00 1.00
HETATM 125 H POC 1 0 60.942 12.605 1.467 1.00 1.00
HETATM 126 H POC 1 0 60.942 13.601 1.467 1.00 1.00
HETATM 127 H POC 1 0 60.942 14.597 1.467 1.00 1.00
HETATM 128 H POC 1 0 60.942 14.597 0.471 1.00 1.00
HETATM 129 H POC 1 0 60.942 14.597 -0.525 1.00 1.00
HETATM 130 H POC 1 0 60.942 14.597 -1.522 1.00 1.00
HETATM 131 H POC 1 0 59.946 14.597 -1.522 1.00 1.00
HETATM 132 H POC 1 0 59.946 14.597 -2.518 1.00 1.00
HETATM 133 H POC 1 0 59.946 14.597 -3.514 1.00 1.00
HETATM 134 H POC 1 0 59.946 15.593 -3.514 1.00 1.00
HETATM 135 H POC 1 0 59.946 16.589 -3.514 1.00 1.00
HETATM 136 H POC 1 0 59.946 16.589 -2.518 1.00 1.00
HETATM 137 H POC 1 0 58.950 16.589 -2.518 1.00 1.00
HETATM 138 H POC 1 0 58.950 16.589 -1.522 1.00 1.00
HETATM 139 H POC 1 0 58.950 15.593 -1.522 1.00 1.00
HETATM 140 H POC 1 0 58.950 17.585 -2.518 1.00 1.00
HETATM 141 H POC 1 0 58.950 17.585 -3.514 1.00 1.00
HETATM 142 H POC 1 0 58.950 17.585 -4.510 1.00 1.00
HETATM 143 H POC 1 0 58.950 17.585 -5.506 1.00 1.00
HETATM 144 H POC 1 0 58.950 18.582 -5.506 1.00 1.00
HETATM 145 H POC 1 0 58.950 18.582 -4.510 1.00 1.00
HETATM 146 H POC 1 0 58.950 19.578 -4.510 1.00 1.00
HETATM 147 H POC 1 0 58.950 19.578 -3.514 1.00 1.00
HETATM 148 H POC 1 0 58.950 19.578 -2.518 1.00 1.00
HETATM 149 H POC 1 0 58.950 20.574 -3.514 1.00 1.00
HETATM 150 H POC 1 0 59.946 19.578 -3.514 1.00 1.00
HETATM 151 H POC 1 0 59.946 18.582 -3.514 1.00 1.00
HETATM 152 H POC 1 0 57.953 19.578 -3.514 1.00 1.00
HETATM 153 H POC 1 0 57.953 18.582 -3.514 1.00 1.00
HETATM 154 H POC 1 0 59.946 18.582 -4.510 1.00 1.00
HETATM 155 H POC 1 0 57.953 18.582 -4.510 1.00 1.00
HETATM 156 H POC 1 0 58.950 16.589 -4.510 1.00 1.00
HETATM 157 H POC 1 0 58.950 15.593 -4.510 1.00 1.00
HETATM 158 H POC 1 0 58.950 14.597 -4.510 1.00 1.00
HETATM 159 H POC 1 0 58.950 13.601 -4.510 1.00 1.00
HETATM 160 H POC 1 0 58.950 13.601 -3.514 1.00 1.00
HETATM 161 H POC 1 0 58.950 13.601 -2.518 1.00 1.00
HETATM 162 H POC 1 0 58.950 13.601 -1.522 1.00 1.00
HETATM 163 H POC 1 0 58.950 13.601 -0.525 1.00 1.00
HETATM 164 H POC 1 0 58.950 14.597 -0.525 1.00 1.00
HETATM 165 H POC 1 0 58.950 12.605 -0.525 1.00 1.00
HETATM 166 H POC 1 0 58.950 11.608 -0.525 1.00 1.00
HETATM 167 H POC 1 0 58.950 11.608 -1.522 1.00 1.00
HETATM 168 H POC 1 0 58.950 11.608 -2.518 1.00 1.00
HETATM 169 H POC 1 0 58.950 11.608 -3.514 1.00 1.00
HETATM 170 H POC 1 0 59.946 11.608 -2.518 1.00 1.00
HETATM 171 H POC 1 0 59.946 12.605 -2.518 1.00 1.00
HETATM 172 H POC 1 0 59.946 12.605 -3.514 1.00 1.00
HETATM 173 H POC 1 0 59.946 11.608 -0.525 1.00 1.00
HETATM 174 H POC 1 0 59.946 11.608 0.471 1.00 1.00
HETATM 175 H POC 1 0 59.946 13.601 -0.525 1.00 1.00
HETATM 176 H POC 1 0 59.946 13.601 0.471 1.00 1.00
HETATM 177 H POC 1 0 58.950 12.605 -1.522 1.00 1.00
HETATM 178 H POC 1 0 58.950 12.605 -2.518 1.00 1.00
HETATM 179 H POC 1 0 57.953 12.605 -2.518 1.00 1.00
HETATM 180 H POC 1 0 57.953 12.605 -3.514 1.00 1.00
HETATM 181 H POC 1 0 57.953 13.601 -2.518 1.00 1.00
HETATM 182 H POC 1 0 57.953 14.597 -2.518 1.00 1.00
HETATM 183 H POC 1 0 57.953 14.597 -3.514 1.00 1.00
HETATM 184 H POC 1 0 57.953 15.593 -3.514 1.00 1.00
HETATM 185 H POC 1 0 57.953 16.589 -3.514 1.00 1.00
HETATM 186 H POC 1 0 57.953 15.593 -2.518 1.00 1.00
HETATM 187 H POC 1 0 58.950 12.605 -3.514 1.00 1.00
HETATM 188 H POC 1 0 57.953 13.601 -3.514 1.00 1.00
HETATM 189 H POC 1 0 58.950 13.601 -5.506 1.00 1.00
HETATM 190 H POC 1 0 58.950 12.605 -4.510 1.00 1.00
HETATM 191 H POC 1 0 59.946 13.601 -4.510 1.00 1.00
HETATM 192 H POC 1 0 57.953 13.601 -4.510 1.00 1.00
HETATM 193 H POC 1 0 59.946 17.585 -4.510 1.00 1.00
HETATM 194 H POC 1 0 57.953 17.585 -4.510 1.00 1.00
HETATM 195 H POC 1 0 58.950 18.582 -3.514 1.00 1.00
HETATM 196 H POC 1 0 57.953 17.585 -3.514 1.00 1.00
HETATM 197 H POC 1 0 58.950 18.582 -2.518 1.00 1.00
HETATM 198 H POC 1 0 58.950 15.593 -2.518 1.00 1.00
HETATM 199 H POC 1 0 57.953 16.589 -2.518 1.00 1.00
HETATM 200 H POC 1 0 59.946 17.585 -3.514 1.00 1.00
HETATM 201 H POC 1 0 58.950 16.589 -3.514 1.00 1.00
HETATM 202 H POC 1 0 58.950 15.593 -3.514 1.00 1.00
HETATM 203 H POC 1 0 59.946 13.601 -3.514 1.00 1.00
HETATM 204 H POC 1 0 58.950 14.597 -3.514 1.00 1.00
HETATM 205 H POC 1 0 59.946 15.593 -2.518 1.00 1.00
HETATM 206 H POC 1 0 59.946 13.601 -2.518 1.00 1.00
HETATM 207 H POC 1 0 58.950 14.597 -2.518 1.00 1.00
HETATM 208 H POC 1 0 59.946 15.593 -1.522 1.00 1.00
HETATM 209 H POC 1 0 59.946 15.593 -0.525 1.00 1.00
HETATM 210 H POC 1 0 59.946 13.601 -1.522 1.00 1.00
HETATM 211 H POC 1 0 58.950 14.597 -1.522 1.00 1.00
HETATM 212 H POC 1 0 60.942 15.593 -0.525 1.00 1.00
HETATM 213 H POC 1 0 61.938 14.597 -0.525 1.00 1.00
HETATM 214 H POC 1 0 61.938 13.601 -0.525 1.00 1.00
HETATM 215 H POC 1 0 61.938 13.601 0.471 1.00 1.00
HETATM 216 H POC 1 0 59.946 14.597 -0.525 1.00 1.00
HETATM 217 H POC 1 0 60.942 15.593 0.471 1.00 1.00
HETATM 218 H POC 1 0 61.938 14.597 0.471 1.00 1.00
HETATM 219 H POC 1 0 59.946 14.597 0.471 1.00 1.00
HETATM 220 H POC 1 0 60.942 13.601 0.471 1.00 1.00
HETATM 221 H POC 1 0 61.938 12.605 0.471 1.00 1.00
HETATM 222 H POC 1 0 61.938 11.608 0.471 1.00 1.00
HETATM 223 H POC 1 0 61.938 11.608 -0.525 1.00 1.00
HETATM 224 H POC 1 0 59.946 12.605 0.471 1.00 1.00
HETATM 225 H POC 1 0 60.942 13.601 -0.525 1.00 1.00
HETATM 226 H POC 1 0 61.938 12.605 -0.525 1.00 1.00
HETATM 227 H POC 1 0 59.946 12.605 -0.525 1.00 1.00
HETATM 228 H POC 1 0 60.942 13.601 -1.522 1.00 1.00
HETATM 229 H POC 1 0 59.946 12.605 -1.522 1.00 1.00
HETATM 230 H POC 1 0 59.946 11.608 -1.522 1.00 1.00
HETATM 231 H POC 1 0 59.946 10.612 -1.522 1.00 1.00
HETATM 232 H POC 1 0 60.942 11.608 -0.525 1.00 1.00
HETATM 233 H POC 1 0 59.946 10.612 -0.525 1.00 1.00
HETATM 234 H POC 1 0 60.942 11.608 0.471 1.00 1.00
HETATM 235 H POC 1 0 59.946 10.612 0.471 1.00 1.00
HETATM 236 H POC 1 0 60.942 11.608 1.467 1.00 1.00
HETATM 237 H POC 1 0 61.938 10.612 0.471 1.00 1.00
HETATM 238 H POC 1 0 61.938 8.620 0.471 1.00 1.00
HETATM 239 H POC 1 0 60.942 9.616 0.471 1.00 1.00
HETATM 240 H POC 1 0 61.938 9.616 -1.522 1.00 1.00
HETATM 241 H POC 1 0 61.938 10.612 -0.525 1.00 1.00
HETATM 242 H POC 1 0 60.942 9.616 -0.525 1.00 1.00
HETATM 243 H POC 1 0 61.938 8.620 -0.525 1.00 1.00
HETATM 244 H POC 1 0 62.934 8.620 0.471 1.00 1.00
HETATM 245 H POC 1 0 62.934 8.620 1.467 1.00 1.00
HETATM 246 H POC 1 0 62.934 8.620 2.463 1.00 1.00
HETATM 247 H POC 1 0 62.934 8.620 3.459 1.00 1.00
HETATM 248 H POC 1 0 62.934 7.624 2.463 1.00 1.00
HETATM 249 H POC 1 0 62.934 7.624 1.467 1.00 1.00
HETATM 250 H POC 1 0 62.934 9.616 0.471 1.00 1.00
HETATM 251 H POC 1 0 63.930 8.620 1.467 1.00 1.00
HETATM 252 H POC 1 0 62.934 9.616 1.467 1.00 1.00
HETATM 253 H POC 1 0 63.930 8.620 2.463 1.00 1.00
HETATM 254 H POC 1 0 62.934 9.616 2.463 1.00 1.00
HETATM 255 H POC 1 0 63.930 8.620 3.459 1.00 1.00
HETATM 256 H POC 1 0 62.934 9.616 3.459 1.00 1.00
HETATM 257 H POC 1 0 63.930 10.612 2.463 1.00 1.00
HETATM 258 H POC 1 0 63.930 10.612 1.467 1.00 1.00
HETATM 259 H POC 1 0 63.930 10.612 0.471 1.00 1.00
HETATM 260 H POC 1 0 65.923 10.612 -0.525 1.00 1.00
HETATM 261 H POC 1 0 63.930 9.616 -0.525 1.00 1.00
HETATM 262 H POC 1 0 65.923 8.620 -2.518 1.00 1.00
HETATM 263 H POC 1 0 65.923 8.620 -1.522 1.00 1.00
HETATM 264 H POC 1 0 65.923 8.620 -0.525 1.00 1.00
HETATM 265 H POC 1 0 63.930 8.620 -2.518 1.00 1.00
HETATM 266 H POC 1 0 65.923 7.624 -2.518 1.00 1.00
HETATM 267 H POC 1 0 65.923 6.628 -2.518 1.00 1.00
HETATM 268 H POC 1 0 65.923 6.628 -1.522 1.00 1.00
HETATM 269 H POC 1 0 65.923 6.628 -0.525 1.00 1.00
HETATM 270 H POC 1 0 65.923 6.628 0.471 1.00 1.00
HETATM 271 H POC 1 0 65.923 6.628 1.467 1.00 1.00
HETATM 272 H POC 1 0 65.923 6.628 2.463 1.00 1.00
HETATM 273 H POC 1 0 65.923 6.628 3.459 1.00 1.00
HETATM 274 H POC 1 0 66.919 7.624 -2.518 1.00 1.00
HETATM 275 H POC 1 0 66.919 7.624 -1.522 1.00 1.00
HETATM 276 H POC 1 0 66.919 7.624 -0.525 1.00 1.00
HETATM 277 H POC 1 0 64.927 8.620 -1.522 1.00 1.00
HETATM 278 H POC 1 0 64.927 6.628 -1.522 1.00 1.00
HETATM 279 H POC 1 0 65.923 7.624 -1.522 1.00 1.00
HETATM 280 H POC 1 0 64.927 8.620 -0.525 1.00 1.00
HETATM 281 H POC 1 0 64.927 6.628 -0.525 1.00 1.00
HETATM 282 H POC 1 0 64.927 5.632 -0.525 1.00 1.00
HETATM 283 H POC 1 0 64.927 5.632 0.471 1.00 1.00
HETATM 284 H POC 1 0 64.927 5.632 1.467 1.00 1.00
HETATM 285 H POC 1 0 64.927 5.632 2.463 1.00 1.00
HETATM 286 H POC 1 0 64.927 4.635 1.467 1.00 1.00
HETATM 287 H POC 1 0 65.923 4.635 1.467 1.00 1.00
HETATM 288 H POC 1 0 65.923 4.635 2.463 1.00 1.00
HETATM 289 H POC 1 0 65.923 4.635 0.471 1.00 1.00
HETATM 290 H POC 1 0 65.923 4.635 -0.525 1.00 1.00
HETATM 291 H POC 1 0 65.923 3.639 0.471 1.00 1.00
HETATM 292 H POC 1 0 66.919 3.639 0.471 1.00 1.00
HETATM 293 H POC 1 0 66.919 3.639 1.467 1.00 1.00
HETATM 294 H POC 1 0 66.919 3.639 2.463 1.00 1.00
HETATM 295 H POC 1 0 67.915 3.639 1.467 1.00 1.00
HETATM 296 H POC 1 0 67.915 4.635 1.467 1.00 1.00
HETATM 297 H POC 1 0 67.915 4.635 2.463 1.00 1.00
HETATM 298 H POC 1 0 67.915 4.635 0.471 1.00 1.00
HETATM 299 H POC 1 0 67.915 4.635 -0.525 1.00 1.00
HETATM 300 H POC 1 0 67.915 4.635 -1.522 1.00 1.00
HETATM 301 H POC 1 0 67.915 4.635 -2.518 1.00 1.00
HETATM 302 H POC 1 0 68.911 4.635 -2.518 1.00 1.00
HETATM 303 H POC 1 0 68.911 4.635 -3.514 1.00 1.00
HETATM 304 H POC 1 0 68.911 5.632 -3.514 1.00 1.00
HETATM 305 H POC 1 0 68.911 5.632 -4.510 1.00 1.00
HETATM 306 H POC 1 0 68.911 5.632 -5.506 1.00 1.00
HETATM 307 H POC 1 0 68.911 6.628 -5.506 1.00 1.00
HETATM 308 H POC 1 0 68.911 6.628 -6.502 1.00 1.00
HETATM 309 H POC 1 0 67.915 6.628 -5.506 1.00 1.00
HETATM 310 H POC 1 0 69.907 5.632 -5.506 1.00 1.00
HETATM 311 H POC 1 0 69.907 5.632 -6.502 1.00 1.00
HETATM 312 H POC 1 0 69.907 4.635 -6.502 1.00 1.00
HETATM 313 H POC 1 0 69.907 3.639 -6.502 1.00 1.00
HETATM 314 H POC 1 0 69.907 3.639 -5.506 1.00 1.00
HETATM 315 H POC 1 0 69.907 3.639 -4.510 1.00 1.00
HETATM 316 H POC 1 0 69.907 3.639 -3.514 1.00 1.00
HETATM 317 H POC 1 0 70.904 3.639 -3.514 1.00 1.00
HETATM 318 H POC 1 0 70.904 4.635 -3.514 1.00 1.00
HETATM 319 H POC 1 0 70.904 4.635 -4.510 1.00 1.00
HETATM 320 H POC 1 0 70.904 4.635 -5.506 1.00 1.00
HETATM 321 H POC 1 0 71.900 4.635 -5.506 1.00 1.00
HETATM 322 H POC 1 0 71.900 4.635 -6.502 1.00 1.00
HETATM 323 H POC 1 0 71.900 4.635 -7.499 1.00 1.00
HETATM 324 H POC 1 0 71.900 5.632 -7.499 1.00 1.00
HETATM 325 H POC 1 0 71.900 3.639 -7.499 1.00 1.00
HETATM 326 H POC 1 0 71.900 3.639 -8.495 1.00 1.00
HETATM 327 H POC 1 0 71.900 2.643 -8.495 1.00 1.00
HETATM 328 H POC 1 0 72.896 2.643 -8.495 1.00 1.00
HETATM 329 H POC 1 0 72.896 2.643 -7.499 1.00 1.00
HETATM 330 H POC 1 0 72.896 2.643 -6.502 1.00 1.00
HETATM 331 H POC 1 0 72.896 3.639 -6.502 1.00 1.00
HETATM 332 H POC 1 0 72.896 1.647 -6.502 1.00 1.00
HETATM 333 H POC 1 0 71.900 1.647 -6.502 1.00 1.00
HETATM 334 H POC 1 0 71.900 1.647 -5.506 1.00 1.00
HETATM 335 H POC 1 0 71.900 2.643 -5.506 1.00 1.00
HETATM 336 H POC 1 0 70.904 2.643 -5.506 1.00 1.00
HETATM 337 H POC 1 0 70.904 2.643 -4.510 1.00 1.00
HETATM 338 H POC 1 0 70.904 1.647 -4.510 1.00 1.00
HETATM 339 H POC 1 0 70.904 2.643 -6.502 1.00 1.00
HETATM 340 H POC 1 0 70.904 2.643 -7.499 1.00 1.00
HETATM 341 H POC 1 0 70.904 1.647 -7.499 1.00 1.00
HETATM 342 H POC 1 0 70.904 1.647 -8.495 1.00 1.00
HETATM 343 H POC 1 0 69.907 1.647 -8.495 1.00 1.00
HETATM 344 H POC 1 0 69.907 2.643 -8.495 1.00 1.00
HETATM 345 H POC 1 0 69.907 2.643 -9.491 1.00 1.00
HETATM 346 H POC 1 0 70.904 2.643 -9.491 1.00 1.00
HETATM 347 H POC 1 0 69.907 3.639 -8.495 1.00 1.00
HETATM 348 H POC 1 0 68.911 2.643 -8.495 1.00 1.00
HETATM 349 H POC 1 0 69.907 1.647 -7.499 1.00 1.00
HETATM 350 H POC 1 0 69.907 1.647 -6.502 1.00 1.00
HETATM 351 H POC 1 0 69.907 1.647 -5.506 1.00 1.00
HETATM 352 H POC 1 0 69.907 0.651 -6.502 1.00 1.00
HETATM 353 H POC 1 0 70.904 0.651 -6.502 1.00 1.00
HETATM 354 H POC 1 0 70.904 0.651 -5.506 1.00 1.00
HETATM 355 H POC 1 0 68.911 1.647 -6.502 1.00 1.00
HETATM 356 H POC 1 0 69.907 2.643 -7.499 1.00 1.00
HETATM 357 H POC 1 0 70.904 1.647 -5.506 1.00 1.00
HETATM 358 H POC 1 0 71.900 1.647 -7.499 1.00 1.00
HETATM 359 H POC 1 0 71.900 0.651 -6.502 1.00 1.00
HETATM 360 H POC 1 0 70.904 1.647 -6.502 1.00 1.00
HETATM 361 H POC 1 0 71.900 2.643 -6.502 1.00 1.00
HETATM 362 H POC 1 0 72.896 1.647 -7.499 1.00 1.00
HETATM 363 H POC 1 0 73.892 2.643 -7.499 1.00 1.00
HETATM 364 H POC 1 0 73.892 3.639 -7.499 1.00 1.00
HETATM 365 H POC 1 0 70.904 2.643 -8.495 1.00 1.00
HETATM 366 H POC 1 0 72.896 3.639 -8.495 1.00 1.00
HETATM 367 H POC 1 0 70.904 3.639 -8.495 1.00 1.00
HETATM 368 H POC 1 0 71.900 2.643 -7.499 1.00 1.00
HETATM 369 H POC 1 0 72.896 3.639 -7.499 1.00 1.00
HETATM 370 H POC 1 0 70.904 3.639 -7.499 1.00 1.00
HETATM 371 H POC 1 0 72.896 4.635 -7.499 1.00 1.00
HETATM 372 H POC 1 0 70.904 4.635 -7.499 1.00 1.00
HETATM 373 H POC 1 0 71.900 5.632 -6.502 1.00 1.00
HETATM 374 H POC 1 0 71.900 6.628 -6.502 1.00 1.00
HETATM 375 H POC 1 0 71.900 6.628 -5.506 1.00 1.00
HETATM 376 H POC 1 0 70.904 6.628 -5.506 1.00 1.00
HETATM 377 H POC 1 0 70.904 6.628 -4.510 1.00 1.00
HETATM 378 H POC 1 0 70.904 6.628 -3.514 1.00 1.00
HETATM 379 H POC 1 0 70.904 6.628 -6.502 1.00 1.00
HETATM 380 H POC 1 0 72.896 5.632 -6.502 1.00 1.00
HETATM 381 H POC 1 0 72.896 5.632 -5.506 1.00 1.00
HETATM 382 H POC 1 0 71.900 3.639 -6.502 1.00 1.00
HETATM 383 H POC 1 0 72.896 4.635 -6.502 1.00 1.00
HETATM 384 H POC 1 0 71.900 5.632 -5.506 1.00 1.00
HETATM 385 H POC 1 0 71.900 5.632 -4.510 1.00 1.00
HETATM 386 H POC 1 0 71.900 3.639 -5.506 1.00 1.00
HETATM 387 H POC 1 0 71.900 3.639 -4.510 1.00 1.00
HETATM 388 H POC 1 0 70.904 5.632 -4.510 1.00 1.00
HETATM 389 H POC 1 0 71.900 4.635 -4.510 1.00 1.00
HETATM 390 H POC 1 0 70.904 5.632 -3.514 1.00 1.00
HETATM 391 H POC 1 0 69.907 4.635 -4.510 1.00 1.00
HETATM 392 H POC 1 0 70.904 3.639 -4.510 1.00 1.00
HETATM 393 H POC 1 0 69.907 2.643 -5.506 1.00 1.00
HETATM 394 H POC 1 0 70.904 3.639 -5.506 1.00 1.00
HETATM 395 H POC 1 0 69.907 3.639 -7.499 1.00 1.00
HETATM 396 H POC 1 0 69.907 2.643 -6.502 1.00 1.00
HETATM 397 H POC 1 0 70.904 3.639 -6.502 1.00 1.00
HETATM 398 H POC 1 0 70.904 4.635 -6.502 1.00 1.00
HETATM 399 H POC 1 0 70.904 5.632 -6.502 1.00 1.00
HETATM 400 H POC 1 0 69.907 4.635 -5.506 1.00 1.00
HETATM 401 H POC 1 0 70.904 5.632 -5.506 1.00 1.00
HETATM 402 H POC 1 0 68.911 6.628 -4.510 1.00 1.00
HETATM 403 H POC 1 0 69.907 5.632 -4.510 1.00 1.00
HETATM 404 H POC 1 0 68.911 6.628 -3.514 1.00 1.00
HETATM 405 H POC 1 0 68.911 6.628 -2.518 1.00 1.00
HETATM 406 H POC 1 0 68.911 6.628 -1.522 1.00 1.00
HETATM 407 H POC 1 0 68.911 6.628 -0.525 1.00 1.00
HETATM 408 H POC 1 0 68.911 6.628 0.471 1.00 1.00
HETATM 409 H POC 1 0 68.911 6.628 1.467 1.00 1.00
HETATM 410 H POC 1 0 68.911 5.632 1.467 1.00 1.00
HETATM 411 H POC 1 0 68.911 5.632 2.463 1.00 1.00
HETATM 412 H POC 1 0 68.911 5.632 0.471 1.00 1.00
HETATM 413 H POC 1 0 68.911 7.624 -0.525 1.00 1.00
HETATM 414 H POC 1 0 68.911 5.632 -0.525 1.00 1.00
HETATM 415 H POC 1 0 69.907 5.632 -0.525 1.00 1.00
HETATM 416 H POC 1 0 69.907 5.632 -1.522 1.00 1.00
HETATM 417 H POC 1 0 69.907 5.632 -2.518 1.00 1.00
HETATM 418 H POC 1 0 69.907 6.628 -0.525 1.00 1.00
HETATM 419 H POC 1 0 67.915 6.628 -0.525 1.00 1.00
HETATM 420 H POC 1 0 68.911 5.632 -1.522 1.00 1.00
HETATM 421 H POC 1 0 67.915 6.628 -1.522 1.00 1.00
HETATM 422 H POC 1 0 67.915 6.628 -2.518 1.00 1.00
HETATM 423 H POC 1 0 69.907 5.632 -3.514 1.00 1.00
HETATM 424 H POC 1 0 69.907 4.635 -3.514 1.00 1.00
HETATM 425 H POC 1 0 68.911 5.632 -2.518 1.00 1.00
HETATM 426 H POC 1 0 69.907 4.635 -2.518 1.00 1.00
HETATM 427 H POC 1 0 68.911 4.635 -1.522 1.00 1.00
HETATM 428 H POC 1 0 67.915 3.639 -0.525 1.00 1.00
HETATM 429 H POC 1 0 68.911 4.635 -0.525 1.00 1.00
HETATM 430 H POC 1 0 68.911 4.635 0.471 1.00 1.00
HETATM 431 H POC 1 0 68.911 4.635 1.467 1.00 1.00
HETATM 432 H POC 1 0 67.915 3.639 0.471 1.00 1.00
HETATM 433 H POC 1 0 65.923 3.639 1.467 1.00 1.00
HETATM 434 H POC 1 0 64.927 4.635 0.471 1.00 1.00
HETATM 435 H POC 1 0 65.923 7.624 -0.525 1.00 1.00
HETATM 436 H POC 1 0 63.930 7.624 -0.525 1.00 1.00
HETATM 437 H POC 1 0 64.927 8.620 0.471 1.00 1.00
HETATM 438 H POC 1 0 64.927 6.628 0.471 1.00 1.00
HETATM 439 H POC 1 0 63.930 6.628 0.471 1.00 1.00
HETATM 440 H POC 1 0 63.930 6.628 1.467 1.00 1.00
HETATM 441 H POC 1 0 63.930 6.628 2.463 1.00 1.00
HETATM 442 H POC 1 0 65.923 7.624 0.471 1.00 1.00
HETATM 443 H POC 1 0 63.930 7.624 0.471 1.00 1.00
HETATM 444 H POC 1 0 64.927 8.620 1.467 1.00 1.00
HETATM 445 H POC 1 0 64.927 6.628 1.467 1.00 1.00
HETATM 446 H POC 1 0 65.923 7.624 1.467 1.00 1.00
HETATM 447 H POC 1 0 63.930 7.624 1.467 1.00 1.00
HETATM 448 H POC 1 0 64.927 8.620 2.463 1.00 1.00
HETATM 449 H POC 1 0 64.927 6.628 2.463 1.00 1.00
HETATM 450 H POC 1 0 65.923 7.624 2.463 1.00 1.00
HETATM 451 H POC 1 0 63.930 7.624 2.463 1.00 1.00
HETATM 452 H POC 1 0 64.927 6.628 3.459 1.00 1.00
HETATM 453 H POC 1 0 63.930 7.624 3.459 1.00 1.00
HETATM 454 H POC 1 0 64.927 8.620 4.455 1.00 1.00
HETATM 455 H POC 1 0 65.923 7.624 3.459 1.00 1.00
HETATM 456 H POC 1 0 66.919 7.624 3.459 1.00 1.00
HETATM 457 H POC 1 0 66.919 8.620 3.459 1.00 1.00
HETATM 458 H POC 1 0 66.919 8.620 2.463 1.00 1.00
HETATM 459 H POC 1 0 66.919 8.620 1.467 1.00 1.00
HETATM 460 H POC 1 0 64.927 8.620 3.459 1.00 1.00
HETATM 461 H POC 1 0 64.927 9.616 3.459 1.00 1.00
HETATM 462 H POC 1 0 65.923 8.620 2.463 1.00 1.00
HETATM 463 H POC 1 0 64.927 9.616 2.463 1.00 1.00
HETATM 464 H POC 1 0 65.923 8.620 1.467 1.00 1.00
HETATM 465 H POC 1 0 64.927 9.616 1.467 1.00 1.00
HETATM 466 H POC 1 0 65.923 10.612 0.471 1.00 1.00
HETATM 467 H POC 1 0 65.923 8.620 0.471 1.00 1.00
HETATM 468 H POC 1 0 64.927 9.616 0.471 1.00 1.00
HETATM 469 H POC 1 0 66.919 10.612 -0.525 1.00 1.00
HETATM 470 H POC 1 0 65.923 9.616 -0.525 1.00 1.00
HETATM 471 H POC 1 0 66.919 10.612 -1.522 1.00 1.00
HETATM 472 H POC 1 0 67.915 10.612 -1.522 1.00 1.00
HETATM 473 H POC 1 0 65.923 9.616 -1.522 1.00 1.00
HETATM 474 H POC 1 0 65.923 9.616 -2.518 1.00 1.00
HETATM 475 H POC 1 0 66.919 8.620 -3.514 1.00 1.00
HETATM 476 H POC 1 0 65.923 9.616 -3.514 1.00 1.00
HETATM 477 H POC 1 0 66.919 10.612 -4.510 1.00 1.00
HETATM 478 H POC 1 0 67.915 10.612 -4.510 1.00 1.00
HETATM 479 H POC 1 0 65.923 10.612 -4.510 1.00 1.00
HETATM 480 H POC 1 0 67.915 9.616 -4.510 1.00 1.00
HETATM 481 H POC 1 0 67.915 8.620 -4.510 1.00 1.00
HETATM 482 H POC 1 0 65.923 9.616 -4.510 1.00 1.00
HETATM 483 H POC 1 0 64.927 9.616 -4.510 1.00 1.00
HETATM 484 H POC 1 0 67.915 9.616 -5.506 1.00 1.00
HETATM 485 H POC 1 0 65.923 9.616 -5.506 1.00 1.00
HETATM 486 H POC 1 0 67.915 8.620 -5.506 1.00 1.00
HETATM 487 H POC 1 0 68.911 8.620 -5.506 1.00 1.00
HETATM 488 H POC 1 0 65.923 8.620 -5.506 1.00 1.00
HETATM 489 H POC 1 0 67.915 7.624 -5.506 1.00 1.00
HETATM 490 H POC 1 0 66.919 8.620 -4.510 1.00 1.00
HETATM 491 H POC 1 0 67.915 7.624 -4.510 1.00 1.00
HETATM 492 H POC 1 0 67.915 7.624 -3.514 1.00 1.00
HETATM 493 H POC 1 0 67.915 6.628 -4.510 1.00 1.00
HETATM 494 H POC 1 0 66.919 7.624 -3.514 1.00 1.00
HETATM 495 H POC 1 0 67.915 6.628 -3.514 1.00 1.00
HETATM 496 H POC 1 0 65.923 6.628 -3.514 1.00 1.00
HETATM 497 H POC 1 0 67.915 5.632 -3.514 1.00 1.00
HETATM 498 H POC 1 0 66.919 6.628 -2.518 1.00 1.00
HETATM 499 H POC 1 0 67.915 5.632 -2.518 1.00 1.00
HETATM 500 H POC 1 0 66.919 6.628 -1.522 1.00 1.00
HETATM 501 H POC 1 0 66.919 4.635 -1.522 1.00 1.00
HETATM 502 H POC 1 0 67.915 5.632 -1.522 1.00 1.00
HETATM 503 H POC 1 0 65.923 5.632 -1.522 1.00 1.00
HETATM 504 H POC 1 0 66.919 6.628 -0.525 1.00 1.00
HETATM 505 H POC 1 0 66.919 4.635 -0.525 1.00 1.00
HETATM 506 H POC 1 0 67.915 5.632 -0.525 1.00 1.00
HETATM 507 H POC 1 0 65.923 5.632 -0.525 1.00 1.00
HETATM 508 H POC 1 0 66.919 6.628 0.471 1.00 1.00
HETATM 509 H POC 1 0 66.919 4.635 0.471 1.00 1.00
HETATM 510 H POC 1 0 67.915 5.632 0.471 1.00 1.00
HETATM 511 H POC 1 0 65.923 5.632 0.471 1.00 1.00
HETATM 512 H POC 1 0 66.919 6.628 1.467 1.00 1.00
HETATM 513 H POC 1 0 66.919 4.635 1.467 1.00 1.00
HETATM 514 H POC 1 0 67.915 5.632 1.467 1.00 1.00
HETATM 515 H POC 1 0 65.923 5.632 1.467 1.00 1.00
HETATM 516 H POC 1 0 66.919 4.635 2.463 1.00 1.00
HETATM 517 H POC 1 0 65.923 5.632 2.463 1.00 1.00
HETATM 518 H POC 1 0 66.919 4.635 3.459 1.00 1.00
HETATM 519 H POC 1 0 65.923 5.632 3.459 1.00 1.00
HETATM 520 H POC 1 0 68.911 6.628 3.459 1.00 1.00
HETATM 521 H POC 1 0 66.919 6.628 3.459 1.00 1.00
HETATM 522 H POC 1 0 67.915 5.632 2.463 1.00 1.00
HETATM 523 H POC 1 0 68.911 6.628 2.463 1.00 1.00
HETATM 524 H POC 1 0 69.907 6.628 2.463 1.00 1.00
HETATM 525 H POC 1 0 66.919 6.628 2.463 1.00 1.00
HETATM 526 H POC 1 0 68.911 7.624 2.463 1.00 1.00
HETATM 527 H POC 1 0 66.919 7.624 2.463 1.00 1.00
HETATM 528 H POC 1 0 67.915 6.628 1.467 1.00 1.00
HETATM 529 H POC 1 0 66.919 7.624 1.467 1.00 1.00
HETATM 530 H POC 1 0 67.915 6.628 0.471 1.00 1.00
HETATM 531 H POC 1 0 68.911 7.624 0.471 1.00 1.00
HETATM 532 H POC 1 0 66.919 7.624 0.471 1.00 1.00
HETATM 533 H POC 1 0 66.919 8.620 0.471 1.00 1.00
HETATM 534 H POC 1 0 67.915 9.616 -0.525 1.00 1.00
HETATM 535 H POC 1 0 67.915 7.624 -0.525 1.00 1.00
HETATM 536 H POC 1 0 68.911 8.620 -0.525 1.00 1.00
HETATM 537 H POC 1 0 66.919 8.620 -0.525 1.00 1.00
HETATM 538 H POC 1 0 67.915 9.616 -1.522 1.00 1.00
HETATM 539 H POC 1 0 67.915 7.624 -1.522 1.00 1.00
HETATM 540 H POC 1 0 66.919 8.620 -1.522 1.00 1.00
HETATM 541 H POC 1 0 67.915 9.616 -2.518 1.00 1.00
HETATM 542 H POC 1 0 67.915 7.624 -2.518 1.00 1.00
HETATM 543 H POC 1 0 66.919 8.620 -2.518 1.00 1.00
HETATM 544 H POC 1 0 68.911 8.620 -4.510 1.00 1.00
HETATM 545 H POC 1 0 67.915 8.620 -3.514 1.00 1.00
HETATM 546 H POC 1 0 67.915 9.616 -3.514 1.00 1.00
HETATM 547 H POC 1 0 67.915 10.612 -3.514 1.00 1.00
HETATM 548 H POC 1 0 68.911 10.612 -4.510 1.00 1.00
HETATM 549 H POC 1 0 68.911 10.612 -5.506 1.00 1.00
HETATM 550 H POC 1 0 70.904 9.616 -4.510 1.00 1.00
HETATM 551 H POC 1 0 68.911 9.616 -4.510 1.00 1.00
HETATM 552 H POC 1 0 69.907 10.612 -5.506 1.00 1.00
HETATM 553 H POC 1 0 70.904 10.612 -5.506 1.00 1.00
HETATM 554 H POC 1 0 70.904 10.612 -6.502 1.00 1.00
HETATM 555 H POC 1 0 70.904 9.616 -5.506 1.00 1.00
HETATM 556 H POC 1 0 70.904 8.620 -5.506 1.00 1.00
HETATM 557 H POC 1 0 71.900 8.620 -5.506 1.00 1.00
HETATM 558 H POC 1 0 71.900 8.620 -6.502 1.00 1.00
HETATM 559 H POC 1 0 71.900 8.620 -7.499 1.00 1.00
HETATM 560 H POC 1 0 71.900 8.620 -8.495 1.00 1.00
HETATM 561 H POC 1 0 71.900 8.620 -9.491 1.00 1.00
HETATM 562 H POC 1 0 71.900 9.616 -9.491 1.00 1.00
HETATM 563 H POC 1 0 71.900 9.616 -10.487 1.00 1.00
HETATM 564 H POC 1 0 72.896 9.616 -10.487 1.00 1.00
HETATM 565 H POC 1 0 71.900 10.612 -9.491 1.00 1.00
HETATM 566 H POC 1 0 71.900 10.612 -8.495 1.00 1.00
HETATM 567 H POC 1 0 71.900 10.612 -7.499 1.00 1.00
HETATM 568 H POC 1 0 72.896 10.612 -8.495 1.00 1.00
HETATM 569 H POC 1 0 72.896 9.616 -8.495 1.00 1.00
HETATM 570 H POC 1 0 72.896 9.616 -7.499 1.00 1.00
HETATM 571 H POC 1 0 72.896 9.616 -6.502 1.00 1.00
HETATM 572 H POC 1 0 72.896 10.612 -9.491 1.00 1.00
HETATM 573 H POC 1 0 72.896 9.616 -9.491 1.00 1.00
HETATM 574 H POC 1 0 70.904 9.616 -9.491 1.00 1.00
HETATM 575 H POC 1 0 70.904 9.616 -8.495 1.00 1.00
HETATM 576 H POC 1 0 70.904 9.616 -7.499 1.00 1.00
HETATM 577 H POC 1 0 71.900 9.616 -8.495 1.00 1.00
HETATM 578 H POC 1 0 71.900 9.616 -7.499 1.00 1.00
HETATM 579 H POC 1 0 71.900 7.624 -7.499 1.00 1.00
HETATM 580 H POC 1 0 70.904 8.620 -7.499 1.00 1.00
HETATM 581 H POC 1 0 71.900 9.616 -6.502 1.00 1.00
HETATM 582 H POC 1 0 71.900 9.616 -5.506 1.00 1.00
HETATM 583 H POC 1 0 68.911 9.616 -5.506 1.00 1.00
HETATM 584 H POC 1 0 70.904 9.616 -6.502 1.00 1.00
HETATM 585 H POC 1 0 68.911 9.616 -6.502 1.00 1.00
HETATM 586 H POC 1 0 70.904 8.620 -6.502 1.00 1.00
HETATM 587 H POC 1 0 68.911 8.620 -6.502 1.00 1.00
HETATM 588 H POC 1 0 69.907 6.628 -6.502 1.00 1.00
HETATM 589 H POC 1 0 70.904 7.624 -6.502 1.00 1.00
HETATM 590 H POC 1 0 68.911 7.624 -6.502 1.00 1.00
HETATM 591 H POC 1 0 69.907 8.620 -5.506 1.00 1.00
HETATM 592 H POC 1 0 69.907 6.628 -5.506 1.00 1.00
HETATM 593 H POC 1 0 70.904 7.624 -5.506 1.00 1.00
HETATM 594 H POC 1 0 68.911 7.624 -5.506 1.00 1.00
HETATM 595 H POC 1 0 69.907 8.620 -4.510 1.00 1.00
HETATM 596 H POC 1 0 69.907 6.628 -4.510 1.00 1.00
HETATM 597 H POC 1 0 68.911 7.624 -4.510 1.00 1.00
HETATM 598 H POC 1 0 69.907 6.628 -3.514 1.00 1.00
HETATM 599 H POC 1 0 68.911 7.624 -3.514 1.00 1.00
HETATM 600 H POC 1 0 69.907 6.628 -2.518 1.00 1.00
HETATM 601 H POC 1 0 68.911 7.624 -2.518 1.00 1.00
HETATM 602 H POC 1 0 69.907 6.628 -1.522 1.00 1.00
HETATM 603 H POC 1 0 68.911 7.624 -1.522 1.00 1.00
HETATM 604 H POC 1 0 68.911 8.620 -1.522 1.00 1.00
HETATM 605 H POC 1 0 68.911 9.616 -1.522 1.00 1.00
HETATM 606 H POC 1 0 69.907 9.616 -3.514 1.00 1.00
HETATM 607 H POC 1 0 69.907 10.612 -2.518 1.00 1.00
HETATM 608 H POC 1 0 68.911 9.616 -2.518 1.00 1.00
HETATM 609 H POC 1 0 69.907 8.620 -2.518 1.00 1.00
HETATM 610 H POC 1 0 70.904 8.620 -4.510 1.00 1.00
HETATM 611 H POC 1 0 70.904 9.616 -3.514 1.00 1.00
HETATM 612 H POC 1 0 69.907 8.620 -3.514 1.00 1.00
HETATM 613 H POC 1 0 70.904 7.624 -3.514 1.00 1.00
HETATM 614 H POC 1 0 71.900 8.620 -4.510 1.00 1.00
HETATM 615 H POC 1 0 71.900 6.628 -4.510 1.00 1.00
HETATM 616 H POC 1 0 70.904 7.624 -4.510 1.00 1.00
HETATM 617 H POC 1 0 72.896 8.620 -5.506 1.00 1.00
HETATM 618 H POC 1 0 72.896 6.628 -5.506 1.00 1.00
HETATM 619 H POC 1 0 71.900 7.624 -5.506 1.00 1.00
HETATM 620 H POC 1 0 72.896 7.624 -7.499 1.00 1.00
HETATM 621 H POC 1 0 72.896 7.624 -8.495 1.00 1.00
HETATM 622 H POC 1 0 72.896 6.628 -7.499 1.00 1.00
HETATM 623 H POC 1 0 72.896 6.628 -6.502 1.00 1.00
HETATM 624 H POC 1 0 71.900 7.624 -6.502 1.00 1.00
HETATM 625 H POC 1 0 72.896 8.620 -6.502 1.00 1.00
HETATM 626 H POC 1 0 73.892 7.624 -7.499 1.00 1.00
HETATM 627 H POC 1 0 72.896 8.620 -7.499 1.00 1.00
HETATM 628 H POC 1 0 73.892 9.616 -8.495 1.00 1.00
HETATM 629 H POC 1 0 73.892 7.624 -8.495 1.00 1.00
HETATM 630 H POC 1 0 73.892 6.628 -8.495 1.00 1.00
HETATM 631 H POC 1 0 74.888 7.624 -8.495 1.00 1.00
HETATM 632 H POC 1 0 74.888 8.620 -8.495 1.00 1.00
HETATM 633 H POC 1 0 72.896 8.620 -8.495 1.00 1.00
HETATM 634 H POC 1 0 73.892 9.616 -9.491 1.00 1.00
HETATM 635 H POC 1 0 73.892 7.624 -9.491 1.00 1.00
HETATM 636 H POC 1 0 74.888 8.620 -9.491 1.00 1.00
HETATM 637 H POC 1 0 72.896 8.620 -9.491 1.00 1.00

1790
distro/test_data/concavity/1t7qa.pdb/1t7qa_concavity_residue.pdb Normal file
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288
distro/test_data/concavity/2ck3b.pdb/2ck3b_B_concavity.scores Normal file
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# 2ck3b_B_concavity.scores
# concavity -v -cavity_rank_method 1 -print_grid_pdb 1 ../../2ck3b.pdb concavity
1 V 0
2 D 0
3 V 5.0189e-10
4 P 0
5 V 0
6 G 0
7 E 0
8 E 0
9 L 1.05906e-07
10 L 1.31059e-07
11 G 8.14777e-06
12 R 1.8154e-05
13 V 0.0002415
14 V 5.07332e-05
15 D 3.67553e-07
16 A 4.58658e-08
17 L 0
18 G 0
19 N 0
20 A 0
21 I 8.27323e-05
22 D 7.96519e-07
23 G 0
24 K 9.62057e-06
25 G 0
26 P 0
27 I 0
28 G 0
29 S 0
30 K 0
31 A 0
32 R 0
33 R 2.03645e-05
34 R 0
35 V 2.06116e-06
36 G 4.37409e-07
37 L 5.58859e-05
38 K 0.000223369
39 A 0.00236741
40 P 0.00386856
41 G 0.00406057
42 I 0.00349076
43 I 0.00111742
44 P 0.00243624
45 R 0.0193744
46 I 0.0132346
47 S 0.0108636
48 V 0.0180333
49 R 0.00376975
50 E 0.00115706
51 P 0.000242412
52 M 0.000372776
53 Q 1.1647e-05
54 T 0.000338016
55 G 0.000130824
56 I 0.00286912
57 K 2.69356e-05
58 A 4.15169e-05
59 V 0.000227195
60 D 3.73402e-06
61 S 7.04721e-08
62 L 1.50017e-06
63 V 8.32134e-05
64 P 0.000639027
65 I 0.00113708
66 G 0.00400693
67 R 0.0071157
68 G 0.0173843
69 Q 0.0126148
70 R 0.0163701
71 E 0.00219402
72 L 0.00595917
73 I 0.0234805
74 I 0.0158921
75 G 0.0516135
76 D 0.0709483
77 R 0.0971601
78 Q 0.169526
79 T 0.0812778
80 G 0.0842828
81 K 0.131908
82 T 0.195004
83 S 0.110453
84 I 0.0406569
85 A 0.0249024
86 I 0.0698494
87 D 0.0212028
88 T 0.00423135
89 I 0.0058457
90 I 0.0157659
91 N 0.000652379
92 Q 1.58538e-05
93 K 2.51346e-05
94 R 0
95 F 0
96 N 0
97 D 0
98 G 0
99 T 0
100 D 0
101 E 0
102 K 0
103 K 0
104 K 0
105 L 2.79086e-05
106 Y 5.06845e-07
107 C 0.000137626
108 I 0.000809608
109 Y 0.0886912
110 V 0.017216
111 A 0.0239815
112 I 0.0476762
113 G 0.049411
114 Q 0.118913
115 K 0.0642289
116 R 0.016932
117 S 0.0276262
118 T 0.146639
119 V 0.0451559
120 A 0.0154929
121 Q 0.0535097
122 L 0.0907784
123 V 0.0192255
124 K 0.0120759
125 R 0.0481812
126 L 0.0158702
127 T 0.00376054
128 D 0.00524703
129 A 0.00418586
130 D 0.000642757
131 A 0.00150159
132 M 0.00102538
133 K 6.08532e-05
134 Y 0.000184846
135 T 0.000881123
136 I 0.000292318
137 V 0.00272451
138 V 0.00225024
139 S 0.00434373
140 A 0.00663517
141 T 0.00978991
142 A 0.0145954
143 S 0.00222517
144 D 0.000332806
145 A 2.78486e-06
146 A 6.0238e-05
147 P 0
148 L 3.08288e-05
149 Q 0.00605708
150 Y 0.000177613
151 L 8.78815e-06
152 A 0.000466184
153 P 0.00088521
154 Y 5.11039e-05
155 S 1.44385e-06
156 G 1.78922e-05
157 C 0.000236923
158 S 1.1956e-05
159 M 2.4634e-06
160 G 6.50901e-05
161 E 0.000335807
162 Y 1.23097e-05
163 F 3.34276e-05
164 R 0.00183238
165 D 0.000244329
166 N 1.14489e-05
167 G 1.37645e-05
168 K 0.000111165
169 H 0.000331732
170 A 0.000370891
171 L 0.000153159
172 I 0.000598939
173 I 0.016769
174 Y 0.0224455
175 D 0.128921
176 D 0.124547
177 L 0.0258824
178 S 0.0669014
179 K 0.129065
180 Q 0.0147986
181 A 0.0187732
182 V 0.0352898
183 A 0.00563735
184 Y 0.00164702
185 R 0.0206631
186 Q 0.00103855
187 M 2.8943e-05
188 S 3.39283e-05
189 L 0.000527221
190 L 0
191 L 0
192 R 0
193 R 8.78869e-07
194 P 2.27946e-05
195 P 0.00022338
196 G 0.00131693
197 R 0.00786912
198 E 0.0468436
199 A 0.00417887
200 Y 0.0489105
201 P 0.00154591
202 G 0.000175058
203 D 0.000216004
204 V 0.00562889
205 F 0.000939135
206 Y 0.000136206
207 L 0.00158662
208 H 0.00842248
209 S 0.00124122
210 R 0.00059703
211 L 0.000985156
212 L 0.00628267
213 E 0.00829565
214 R 0.00401496
215 A 0.0140853
216 A 0.0140879
217 K 0.0143815
218 M 0.00512034
219 N 0.00192119
220 D 0.000266698
221 A 5.14011e-05
222 F 0.000233398
223 G 7.09024e-05
224 G 0.000513251
225 G 0.00193016
226 S 0.00272838
227 L 0.00548382
228 T 0.00247182
229 A 0.00204606
230 L 0.00605796
231 P 0.00996836
232 V 0.0786472
233 I 0.0525116
234 E 0.126773
235 T 0.0533675
236 Q 0.0531516
237 A 0.0136376
238 G 0.00754985
239 D 0.023178
240 V 0.0095786
241 S 0.00968322
242 A 0.0364613
243 Y 0.0245338
244 I 0.0418552
245 P 0.0445452
246 T 0.0106794
247 N 0.00585129
248 V 0.00678823
249 I 0.00213229
250 S 0.000855995
251 I 0.005194
252 T 0.00423853
253 D 0.017193
254 G 0.00189978
255 Q 0.000376106
256 I 0.00307944
257 F 0.00325661
258 L 0.0268142
259 E 0.00306347
260 T 0.00567975
261 E 0.000343535
262 L 0.0003267
263 F 0.0275563
264 Y 0.000678875
265 K 3.02618e-05
266 G 9.08535e-05
267 I 0.00108508
268 R 0.00849375
269 P 0.00334222
270 A 0.00369293
271 I 0.00101389
272 N 0.000139636
273 V 4.81781e-06
274 G 1.61054e-07
275 L 2.68156e-05
276 S 8.03499e-05
277 V 0.000239995
278 S 0.00122248
279 R 0.00333159
280 V 0.0121821
281 G 0.00283968
282 S 0.000685547
283 A 0.0012762
284 A 0.00144532
285 Q 0.000142644

145611
distro/test_data/concavity/2ck3b.pdb/2ck3b_concavity.dx Normal file
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File diff suppressed because it is too large Load Diff

31
distro/test_data/concavity/2ck3b.pdb/2ck3b_concavity.pml Normal file
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@@ -0,0 +1,31 @@
load 2ck3b_concavity_residue.pdb
bg white
set ray_shadow=0
set depth_cue=0
set ray_trace_fog=0
hide everything
remove resn hoh
select backbone, name c+n+o+ca and !het
deselect
select prot, !het
deselect
cmd.spectrum('b', 'blue_white_red', selection='prot')
color yellow, het
show sticks, het
show spheres, backbone
load 2ck3b_concavity.dx, grid_map
isomesh grid_mesh, grid_map, 0.0
color green, grid_mesh
orient
zoom grid_mesh
#ray 1200, 1200
#png 2ck3b_concavity.png

797
distro/test_data/concavity/2ck3b.pdb/2ck3b_concavity_pocket.pdb Normal file
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@@ -0,0 +1,797 @@
HETATM 0 H POC 1 0 105.946 14.959 23.273 0.33 0.33
HETATM 1 H POC 1 0 105.946 14.959 24.271 0.33 0.33
HETATM 2 H POC 1 0 105.946 14.959 25.269 0.33 0.33
HETATM 3 H POC 1 0 105.946 14.959 26.268 0.33 0.33
HETATM 4 H POC 1 0 105.946 14.959 27.266 0.33 0.33
HETATM 5 H POC 1 0 105.946 14.959 28.264 0.33 0.33
HETATM 6 H POC 1 0 105.946 15.958 28.264 0.33 0.33
HETATM 7 H POC 1 0 105.946 16.956 28.264 0.33 0.33
HETATM 8 H POC 1 0 105.946 16.956 27.266 0.33 0.33
HETATM 9 H POC 1 0 105.946 16.956 26.268 0.33 0.33
HETATM 10 H POC 1 0 105.946 16.956 25.269 0.33 0.33
HETATM 11 H POC 1 0 105.946 16.956 24.271 0.33 0.33
HETATM 12 H POC 1 0 106.945 16.956 24.271 0.33 0.33
HETATM 13 H POC 1 0 106.945 15.958 24.271 0.33 0.33
HETATM 14 H POC 1 0 106.945 15.958 25.269 0.33 0.33
HETATM 15 H POC 1 0 106.945 15.958 26.268 0.33 0.33
HETATM 16 H POC 1 0 106.945 15.958 27.266 0.33 0.33
HETATM 17 H POC 1 0 107.943 15.958 27.266 0.33 0.33
HETATM 18 H POC 1 0 107.943 15.958 28.264 0.33 0.33
HETATM 19 H POC 1 0 107.943 16.956 28.264 0.33 0.33
HETATM 20 H POC 1 0 107.943 16.956 29.263 0.33 0.33
HETATM 21 H POC 1 0 107.943 17.954 29.263 0.33 0.33
HETATM 22 H POC 1 0 106.945 17.954 29.263 0.33 0.33
HETATM 23 H POC 1 0 106.945 17.954 28.264 0.33 0.33
HETATM 24 H POC 1 0 106.945 17.954 27.266 0.33 0.33
HETATM 25 H POC 1 0 106.945 17.954 26.268 0.33 0.33
HETATM 26 H POC 1 0 106.945 18.952 27.266 0.33 0.33
HETATM 27 H POC 1 0 105.946 18.952 27.266 0.33 0.33
HETATM 28 H POC 1 0 104.948 18.952 27.266 0.33 0.33
HETATM 29 H POC 1 0 104.948 17.954 27.266 0.33 0.33
HETATM 30 H POC 1 0 104.948 17.954 28.264 0.33 0.33
HETATM 31 H POC 1 0 104.948 17.954 26.268 0.33 0.33
HETATM 32 H POC 1 0 103.950 17.954 26.268 0.33 0.33
HETATM 33 H POC 1 0 103.950 16.956 26.268 0.33 0.33
HETATM 34 H POC 1 0 103.950 16.956 27.266 0.33 0.33
HETATM 35 H POC 1 0 103.950 16.956 28.264 0.33 0.33
HETATM 36 H POC 1 0 102.951 16.956 28.264 0.33 0.33
HETATM 37 H POC 1 0 103.950 15.958 27.266 0.33 0.33
HETATM 38 H POC 1 0 104.948 15.958 27.266 0.33 0.33
HETATM 39 H POC 1 0 104.948 15.958 26.268 0.33 0.33
HETATM 40 H POC 1 0 104.948 15.958 25.269 0.33 0.33
HETATM 41 H POC 1 0 104.948 15.958 24.271 0.33 0.33
HETATM 42 H POC 1 0 104.948 15.958 23.273 0.33 0.33
HETATM 43 H POC 1 0 103.950 15.958 24.271 0.33 0.33
HETATM 44 H POC 1 0 102.951 15.958 24.271 0.33 0.33
HETATM 45 H POC 1 0 102.951 15.958 25.269 0.33 0.33
HETATM 46 H POC 1 0 102.951 15.958 26.268 0.33 0.33
HETATM 47 H POC 1 0 102.951 14.959 26.268 0.33 0.33
HETATM 48 H POC 1 0 103.950 14.959 26.268 0.33 0.33
HETATM 49 H POC 1 0 103.950 14.959 25.269 0.33 0.33
HETATM 50 H POC 1 0 101.953 15.958 26.268 0.33 0.33
HETATM 51 H POC 1 0 102.951 16.956 25.269 0.33 0.33
HETATM 52 H POC 1 0 102.951 14.959 25.269 0.33 0.33
HETATM 53 H POC 1 0 101.953 15.958 25.269 0.33 0.33
HETATM 54 H POC 1 0 103.950 15.958 25.269 0.33 0.33
HETATM 55 H POC 1 0 102.951 15.958 27.266 0.33 0.33
HETATM 56 H POC 1 0 102.951 16.956 27.266 0.33 0.33
HETATM 57 H POC 1 0 102.951 17.954 27.266 0.33 0.33
HETATM 58 H POC 1 0 101.953 16.956 27.266 0.33 0.33
HETATM 59 H POC 1 0 103.950 16.956 25.269 0.33 0.33
HETATM 60 H POC 1 0 103.950 15.958 26.268 0.33 0.33
HETATM 61 H POC 1 0 102.951 16.956 26.268 0.33 0.33
HETATM 62 H POC 1 0 103.950 17.954 27.266 0.33 0.33
HETATM 63 H POC 1 0 107.943 17.954 27.266 0.33 0.33
HETATM 64 H POC 1 0 106.945 18.952 28.264 0.33 0.33
HETATM 65 H POC 1 0 107.943 18.952 28.264 0.33 0.33
HETATM 66 H POC 1 0 107.943 17.954 28.264 0.33 0.33
HETATM 67 H POC 1 0 108.941 17.954 28.264 0.33 0.33
HETATM 68 H POC 1 0 108.941 16.956 28.264 0.33 0.33
HETATM 69 H POC 1 0 107.943 16.956 27.266 0.33 0.33
HETATM 70 H POC 1 0 107.943 14.959 27.266 0.33 0.33
HETATM 71 H POC 1 0 107.943 14.959 26.268 0.33 0.33
HETATM 72 H POC 1 0 107.943 14.959 25.269 0.33 0.33
HETATM 73 H POC 1 0 107.943 14.959 24.271 0.33 0.33
HETATM 74 H POC 1 0 107.943 15.958 26.268 0.33 0.33
HETATM 75 H POC 1 0 107.943 15.958 25.269 0.33 0.33
HETATM 76 H POC 1 0 106.945 15.958 23.273 0.33 0.33
HETATM 77 H POC 1 0 107.943 15.958 24.271 0.33 0.33
HETATM 78 H POC 1 0 104.948 16.956 24.271 0.33 0.33
HETATM 79 H POC 1 0 105.946 17.954 25.269 0.33 0.33
HETATM 80 H POC 1 0 106.945 16.956 25.269 0.33 0.33
HETATM 81 H POC 1 0 104.948 16.956 25.269 0.33 0.33
HETATM 82 H POC 1 0 105.946 17.954 26.268 0.33 0.33
HETATM 83 H POC 1 0 106.945 16.956 26.268 0.33 0.33
HETATM 84 H POC 1 0 104.948 16.956 26.268 0.33 0.33
HETATM 85 H POC 1 0 105.946 17.954 27.266 0.33 0.33
HETATM 86 H POC 1 0 106.945 16.956 27.266 0.33 0.33
HETATM 87 H POC 1 0 104.948 16.956 27.266 0.33 0.33
HETATM 88 H POC 1 0 105.946 17.954 28.264 0.33 0.33
HETATM 89 H POC 1 0 106.945 16.956 28.264 0.33 0.33
HETATM 90 H POC 1 0 104.948 16.956 28.264 0.33 0.33
HETATM 91 H POC 1 0 106.945 15.958 28.264 0.33 0.33
HETATM 92 H POC 1 0 104.948 15.958 28.264 0.33 0.33
HETATM 93 H POC 1 0 106.945 14.959 28.264 0.33 0.33
HETATM 94 H POC 1 0 105.946 15.958 27.266 0.33 0.33
HETATM 95 H POC 1 0 105.946 13.961 27.266 0.33 0.33
HETATM 96 H POC 1 0 106.945 13.961 27.266 0.33 0.33
HETATM 97 H POC 1 0 106.945 13.961 26.268 0.33 0.33
HETATM 98 H POC 1 0 106.945 13.961 25.269 0.33 0.33
HETATM 99 H POC 1 0 106.945 13.961 24.271 0.33 0.33
HETATM 100 H POC 1 0 106.945 14.959 27.266 0.33 0.33
HETATM 101 H POC 1 0 104.948 14.959 27.266 0.33 0.33
HETATM 102 H POC 1 0 105.946 15.958 26.268 0.33 0.33
HETATM 103 H POC 1 0 105.946 13.961 26.268 0.33 0.33
HETATM 104 H POC 1 0 106.945 14.959 26.268 0.33 0.33
HETATM 105 H POC 1 0 104.948 14.959 26.268 0.33 0.33
HETATM 106 H POC 1 0 105.946 15.958 25.269 0.33 0.33
HETATM 107 H POC 1 0 105.946 13.961 25.269 0.33 0.33
HETATM 108 H POC 1 0 106.945 14.959 25.269 0.33 0.33
HETATM 109 H POC 1 0 104.948 14.959 25.269 0.33 0.33
HETATM 110 H POC 1 0 105.946 15.958 24.271 0.33 0.33
HETATM 111 H POC 1 0 105.946 13.961 24.271 0.33 0.33
HETATM 112 H POC 1 0 106.945 14.959 24.271 0.33 0.33
HETATM 113 H POC 1 0 104.948 14.959 24.271 0.33 0.33
HETATM 114 H POC 1 0 105.946 15.958 23.273 0.33 0.33
HETATM 115 H POC 1 0 106.945 14.959 23.273 0.33 0.33
HETATM 116 H POC 1 1 96.962 -4.008 44.237 1.00 1.00
HETATM 117 H POC 1 1 96.962 -4.008 45.235 1.00 1.00
HETATM 118 H POC 1 1 96.962 -4.008 46.234 1.00 1.00
HETATM 119 H POC 1 1 96.962 -4.008 47.232 1.00 1.00
HETATM 120 H POC 1 1 97.960 -4.008 47.232 1.00 1.00
HETATM 121 H POC 1 1 97.960 -3.010 47.232 1.00 1.00
HETATM 122 H POC 1 1 97.960 -3.010 46.234 1.00 1.00
HETATM 123 H POC 1 1 97.960 -3.010 45.235 1.00 1.00
HETATM 124 H POC 1 1 97.960 -2.012 45.235 1.00 1.00
HETATM 125 H POC 1 1 98.958 -2.012 45.235 1.00 1.00
HETATM 126 H POC 1 1 98.958 -2.012 46.234 1.00 1.00
HETATM 127 H POC 1 1 98.958 -2.012 47.232 1.00 1.00
HETATM 128 H POC 1 1 98.958 -1.014 47.232 1.00 1.00
HETATM 129 H POC 1 1 98.958 -1.014 48.230 1.00 1.00
HETATM 130 H POC 1 1 98.958 -1.014 49.229 1.00 1.00
HETATM 131 H POC 1 1 98.958 -0.015 49.229 1.00 1.00
HETATM 132 H POC 1 1 98.958 -0.015 50.227 1.00 1.00
HETATM 133 H POC 1 1 98.958 0.983 50.227 1.00 1.00
HETATM 134 H POC 1 1 98.958 0.983 51.225 1.00 1.00
HETATM 135 H POC 1 1 98.958 1.981 51.225 1.00 1.00
HETATM 136 H POC 1 1 98.958 2.980 51.225 1.00 1.00
HETATM 137 H POC 1 1 98.958 2.980 50.227 1.00 1.00
HETATM 138 H POC 1 1 98.958 2.980 49.229 1.00 1.00
HETATM 139 H POC 1 1 98.958 2.980 48.230 1.00 1.00
HETATM 140 H POC 1 1 98.958 3.978 48.230 1.00 1.00
HETATM 141 H POC 1 1 98.958 4.976 48.230 1.00 1.00
HETATM 142 H POC 1 1 98.958 4.976 49.229 1.00 1.00
HETATM 143 H POC 1 1 98.958 4.976 50.227 1.00 1.00
HETATM 144 H POC 1 1 98.958 4.976 51.225 1.00 1.00
HETATM 145 H POC 1 1 98.958 4.976 52.223 1.00 1.00
HETATM 146 H POC 1 1 98.958 4.976 53.222 1.00 1.00
HETATM 147 H POC 1 1 98.958 5.975 53.222 1.00 1.00
HETATM 148 H POC 1 1 99.956 5.975 53.222 1.00 1.00
HETATM 149 H POC 1 1 99.956 5.975 54.220 1.00 1.00
HETATM 150 H POC 1 1 99.956 4.976 54.220 1.00 1.00
HETATM 151 H POC 1 1 100.955 4.976 54.220 1.00 1.00
HETATM 152 H POC 1 1 100.955 4.976 55.218 1.00 1.00
HETATM 153 H POC 1 1 100.955 5.975 55.218 1.00 1.00
HETATM 154 H POC 1 1 101.953 5.975 55.218 1.00 1.00
HETATM 155 H POC 1 1 101.953 5.975 54.220 1.00 1.00
HETATM 156 H POC 1 1 101.953 5.975 53.222 1.00 1.00
HETATM 157 H POC 1 1 101.953 5.975 52.223 1.00 1.00
HETATM 158 H POC 1 1 101.953 5.975 51.225 1.00 1.00
HETATM 159 H POC 1 1 101.953 5.975 50.227 1.00 1.00
HETATM 160 H POC 1 1 101.953 5.975 49.229 1.00 1.00
HETATM 161 H POC 1 1 101.953 5.975 48.230 1.00 1.00
HETATM 162 H POC 1 1 101.953 5.975 47.232 1.00 1.00
HETATM 163 H POC 1 1 101.953 5.975 46.234 1.00 1.00
HETATM 164 H POC 1 1 101.953 6.973 46.234 1.00 1.00
HETATM 165 H POC 1 1 100.955 5.975 46.234 1.00 1.00
HETATM 166 H POC 1 1 101.953 6.973 47.232 1.00 1.00
HETATM 167 H POC 1 1 101.953 7.971 47.232 1.00 1.00
HETATM 168 H POC 1 1 101.953 7.971 48.230 1.00 1.00
HETATM 169 H POC 1 1 101.953 7.971 49.229 1.00 1.00
HETATM 170 H POC 1 1 101.953 7.971 50.227 1.00 1.00
HETATM 171 H POC 1 1 101.953 7.971 51.225 1.00 1.00
HETATM 172 H POC 1 1 101.953 7.971 52.223 1.00 1.00
HETATM 173 H POC 1 1 101.953 7.971 53.222 1.00 1.00
HETATM 174 H POC 1 1 102.951 7.971 53.222 1.00 1.00
HETATM 175 H POC 1 1 102.951 6.973 53.222 1.00 1.00
HETATM 176 H POC 1 1 102.951 6.973 54.220 1.00 1.00
HETATM 177 H POC 1 1 102.951 6.973 52.223 1.00 1.00
HETATM 178 H POC 1 1 102.951 6.973 51.225 1.00 1.00
HETATM 179 H POC 1 1 102.951 6.973 50.227 1.00 1.00
HETATM 180 H POC 1 1 102.951 6.973 49.229 1.00 1.00
HETATM 181 H POC 1 1 102.951 6.973 48.230 1.00 1.00
HETATM 182 H POC 1 1 103.950 6.973 48.230 1.00 1.00
HETATM 183 H POC 1 1 103.950 5.975 48.230 1.00 1.00
HETATM 184 H POC 1 1 103.950 5.975 49.229 1.00 1.00
HETATM 185 H POC 1 1 103.950 5.975 50.227 1.00 1.00
HETATM 186 H POC 1 1 103.950 5.975 51.225 1.00 1.00
HETATM 187 H POC 1 1 103.950 5.975 52.223 1.00 1.00
HETATM 188 H POC 1 1 103.950 5.975 53.222 1.00 1.00
HETATM 189 H POC 1 1 103.950 5.975 54.220 1.00 1.00
HETATM 190 H POC 1 1 103.950 4.976 54.220 1.00 1.00
HETATM 191 H POC 1 1 103.950 3.978 54.220 1.00 1.00
HETATM 192 H POC 1 1 103.950 3.978 53.222 1.00 1.00
HETATM 193 H POC 1 1 103.950 3.978 52.223 1.00 1.00
HETATM 194 H POC 1 1 103.950 3.978 51.225 1.00 1.00
HETATM 195 H POC 1 1 103.950 3.978 50.227 1.00 1.00
HETATM 196 H POC 1 1 103.950 3.978 49.229 1.00 1.00
HETATM 197 H POC 1 1 103.950 2.980 49.229 1.00 1.00
HETATM 198 H POC 1 1 103.950 1.981 49.229 1.00 1.00
HETATM 199 H POC 1 1 102.951 1.981 49.229 1.00 1.00
HETATM 200 H POC 1 1 102.951 1.981 50.227 1.00 1.00
HETATM 201 H POC 1 1 102.951 1.981 51.225 1.00 1.00
HETATM 202 H POC 1 1 102.951 1.981 52.223 1.00 1.00
HETATM 203 H POC 1 1 102.951 1.981 53.222 1.00 1.00
HETATM 204 H POC 1 1 102.951 2.980 53.222 1.00 1.00
HETATM 205 H POC 1 1 102.951 2.980 54.220 1.00 1.00
HETATM 206 H POC 1 1 101.953 2.980 54.220 1.00 1.00
HETATM 207 H POC 1 1 101.953 3.978 54.220 1.00 1.00
HETATM 208 H POC 1 1 101.953 3.978 55.218 1.00 1.00
HETATM 209 H POC 1 1 101.953 3.978 53.222 1.00 1.00
HETATM 210 H POC 1 1 101.953 3.978 52.223 1.00 1.00
HETATM 211 H POC 1 1 101.953 3.978 51.225 1.00 1.00
HETATM 212 H POC 1 1 101.953 3.978 50.227 1.00 1.00
HETATM 213 H POC 1 1 101.953 3.978 49.229 1.00 1.00
HETATM 214 H POC 1 1 101.953 3.978 48.230 1.00 1.00
HETATM 215 H POC 1 1 101.953 2.980 48.230 1.00 1.00
HETATM 216 H POC 1 1 101.953 1.981 48.230 1.00 1.00
HETATM 217 H POC 1 1 101.953 0.983 48.230 1.00 1.00
HETATM 218 H POC 1 1 101.953 0.983 49.229 1.00 1.00
HETATM 219 H POC 1 1 101.953 0.983 50.227 1.00 1.00
HETATM 220 H POC 1 1 101.953 0.983 51.225 1.00 1.00
HETATM 221 H POC 1 1 101.953 0.983 52.223 1.00 1.00
HETATM 222 H POC 1 1 101.953 0.983 53.222 1.00 1.00
HETATM 223 H POC 1 1 100.955 0.983 52.223 1.00 1.00
HETATM 224 H POC 1 1 100.955 1.981 52.223 1.00 1.00
HETATM 225 H POC 1 1 100.955 1.981 53.222 1.00 1.00
HETATM 226 H POC 1 1 100.955 2.980 53.222 1.00 1.00
HETATM 227 H POC 1 1 99.956 2.980 53.222 1.00 1.00
HETATM 228 H POC 1 1 99.956 2.980 52.223 1.00 1.00
HETATM 229 H POC 1 1 99.956 3.978 52.223 1.00 1.00
HETATM 230 H POC 1 1 99.956 3.978 51.225 1.00 1.00
HETATM 231 H POC 1 1 99.956 3.978 50.227 1.00 1.00
HETATM 232 H POC 1 1 99.956 3.978 49.229 1.00 1.00
HETATM 233 H POC 1 1 99.956 3.978 53.222 1.00 1.00
HETATM 234 H POC 1 1 100.955 1.981 51.225 1.00 1.00
HETATM 235 H POC 1 1 100.955 1.981 50.227 1.00 1.00
HETATM 236 H POC 1 1 100.955 1.981 49.229 1.00 1.00
HETATM 237 H POC 1 1 100.955 2.980 49.229 1.00 1.00
HETATM 238 H POC 1 1 99.956 1.981 49.229 1.00 1.00
HETATM 239 H POC 1 1 99.956 1.981 48.230 1.00 1.00
HETATM 240 H POC 1 1 99.956 0.983 48.230 1.00 1.00
HETATM 241 H POC 1 1 99.956 -0.015 48.230 1.00 1.00
HETATM 242 H POC 1 1 100.955 -0.015 48.230 1.00 1.00
HETATM 243 H POC 1 1 100.955 -0.015 49.229 1.00 1.00
HETATM 244 H POC 1 1 100.955 -0.015 50.227 1.00 1.00
HETATM 245 H POC 1 1 100.955 -0.015 51.225 1.00 1.00
HETATM 246 H POC 1 1 99.956 -0.015 51.225 1.00 1.00
HETATM 247 H POC 1 1 100.955 -1.014 50.227 1.00 1.00
HETATM 248 H POC 1 1 100.955 -2.012 50.227 1.00 1.00
HETATM 249 H POC 1 1 100.955 -2.012 49.229 1.00 1.00
HETATM 250 H POC 1 1 100.955 -2.012 48.230 1.00 1.00
HETATM 251 H POC 1 1 100.955 -3.010 48.230 1.00 1.00
HETATM 252 H POC 1 1 100.955 -3.010 47.232 1.00 1.00
HETATM 253 H POC 1 1 100.955 -3.010 46.234 1.00 1.00
HETATM 254 H POC 1 1 100.955 -4.008 46.234 1.00 1.00
HETATM 255 H POC 1 1 100.955 -4.008 45.235 1.00 1.00
HETATM 256 H POC 1 1 99.956 -4.008 45.235 1.00 1.00
HETATM 257 H POC 1 1 99.956 -4.008 44.237 1.00 1.00
HETATM 258 H POC 1 1 98.958 -4.008 44.237 1.00 1.00
HETATM 259 H POC 1 1 99.956 -3.010 45.235 1.00 1.00
HETATM 260 H POC 1 1 99.956 -5.007 45.235 1.00 1.00
HETATM 261 H POC 1 1 99.956 -5.007 46.234 1.00 1.00
HETATM 262 H POC 1 1 99.956 -5.007 47.232 1.00 1.00
HETATM 263 H POC 1 1 99.956 -5.007 48.230 1.00 1.00
HETATM 264 H POC 1 1 99.956 -5.007 49.229 1.00 1.00
HETATM 265 H POC 1 1 99.956 -4.008 49.229 1.00 1.00
HETATM 266 H POC 1 1 99.956 -3.010 49.229 1.00 1.00
HETATM 267 H POC 1 1 99.956 -3.010 50.227 1.00 1.00
HETATM 268 H POC 1 1 100.955 -4.008 49.229 1.00 1.00
HETATM 269 H POC 1 1 100.955 -4.008 50.227 1.00 1.00
HETATM 270 H POC 1 1 101.953 -4.008 49.229 1.00 1.00
HETATM 271 H POC 1 1 101.953 -4.008 48.230 1.00 1.00
HETATM 272 H POC 1 1 101.953 -3.010 49.229 1.00 1.00
HETATM 273 H POC 1 1 101.953 -3.010 50.227 1.00 1.00
HETATM 274 H POC 1 1 100.955 -5.007 49.229 1.00 1.00
HETATM 275 H POC 1 1 99.956 -4.008 48.230 1.00 1.00
HETATM 276 H POC 1 1 98.958 -4.008 48.230 1.00 1.00
HETATM 277 H POC 1 1 99.956 -6.005 48.230 1.00 1.00
HETATM 278 H POC 1 1 100.955 -5.007 48.230 1.00 1.00
HETATM 279 H POC 1 1 98.958 -5.007 48.230 1.00 1.00
HETATM 280 H POC 1 1 99.956 -4.008 47.232 1.00 1.00
HETATM 281 H POC 1 1 99.956 -6.005 47.232 1.00 1.00
HETATM 282 H POC 1 1 100.955 -5.007 47.232 1.00 1.00
HETATM 283 H POC 1 1 98.958 -5.007 47.232 1.00 1.00
HETATM 284 H POC 1 1 98.958 -5.007 46.234 1.00 1.00
HETATM 285 H POC 1 1 98.958 -4.008 46.234 1.00 1.00
HETATM 286 H POC 1 1 97.960 -5.007 46.234 1.00 1.00
HETATM 287 H POC 1 1 97.960 -5.007 45.235 1.00 1.00
HETATM 288 H POC 1 1 97.960 -6.005 46.234 1.00 1.00
HETATM 289 H POC 1 1 98.958 -5.007 45.235 1.00 1.00
HETATM 290 H POC 1 1 98.958 -4.008 45.235 1.00 1.00
HETATM 291 H POC 1 1 99.956 -4.008 46.234 1.00 1.00
HETATM 292 H POC 1 1 99.956 -3.010 46.234 1.00 1.00
HETATM 293 H POC 1 1 100.955 -4.008 47.232 1.00 1.00
HETATM 294 H POC 1 1 99.956 -3.010 47.232 1.00 1.00
HETATM 295 H POC 1 1 100.955 -4.008 48.230 1.00 1.00
HETATM 296 H POC 1 1 101.953 -3.010 48.230 1.00 1.00
HETATM 297 H POC 1 1 99.956 -3.010 48.230 1.00 1.00
HETATM 298 H POC 1 1 99.956 -2.012 48.230 1.00 1.00
HETATM 299 H POC 1 1 100.955 -3.010 49.229 1.00 1.00
HETATM 300 H POC 1 1 101.953 -2.012 49.229 1.00 1.00
HETATM 301 H POC 1 1 101.953 -1.014 49.229 1.00 1.00
HETATM 302 H POC 1 1 99.956 -2.012 49.229 1.00 1.00
HETATM 303 H POC 1 1 100.955 -3.010 50.227 1.00 1.00
HETATM 304 H POC 1 1 100.955 -3.010 51.225 1.00 1.00
HETATM 305 H POC 1 1 99.956 -1.014 50.227 1.00 1.00
HETATM 306 H POC 1 1 100.955 -1.014 49.229 1.00 1.00
HETATM 307 H POC 1 1 100.955 -1.014 48.230 1.00 1.00
HETATM 308 H POC 1 1 98.958 0.983 48.230 1.00 1.00
HETATM 309 H POC 1 1 98.958 0.983 47.232 1.00 1.00
HETATM 310 H POC 1 1 97.960 0.983 47.232 1.00 1.00
HETATM 311 H POC 1 1 97.960 1.981 47.232 1.00 1.00
HETATM 312 H POC 1 1 97.960 1.981 48.230 1.00 1.00
HETATM 313 H POC 1 1 97.960 1.981 49.229 1.00 1.00
HETATM 314 H POC 1 1 97.960 1.981 50.227 1.00 1.00
HETATM 315 H POC 1 1 96.962 1.981 50.227 1.00 1.00
HETATM 316 H POC 1 1 96.962 2.980 50.227 1.00 1.00
HETATM 317 H POC 1 1 96.962 2.980 49.229 1.00 1.00
HETATM 318 H POC 1 1 96.962 2.980 48.230 1.00 1.00
HETATM 319 H POC 1 1 96.962 3.978 49.229 1.00 1.00
HETATM 320 H POC 1 1 96.962 4.976 49.229 1.00 1.00
HETATM 321 H POC 1 1 96.962 5.975 49.229 1.00 1.00
HETATM 322 H POC 1 1 97.960 5.975 49.229 1.00 1.00
HETATM 323 H POC 1 1 97.960 5.975 50.227 1.00 1.00
HETATM 324 H POC 1 1 97.960 5.975 51.225 1.00 1.00
HETATM 325 H POC 1 1 97.960 5.975 48.230 1.00 1.00
HETATM 326 H POC 1 1 97.960 6.973 49.229 1.00 1.00
HETATM 327 H POC 1 1 98.958 6.973 49.229 1.00 1.00
HETATM 328 H POC 1 1 98.958 6.973 50.227 1.00 1.00
HETATM 329 H POC 1 1 98.958 6.973 51.225 1.00 1.00
HETATM 330 H POC 1 1 98.958 6.973 52.223 1.00 1.00
HETATM 331 H POC 1 1 99.956 6.973 52.223 1.00 1.00
HETATM 332 H POC 1 1 99.956 7.971 52.223 1.00 1.00
HETATM 333 H POC 1 1 99.956 7.971 51.225 1.00 1.00
HETATM 334 H POC 1 1 99.956 7.971 50.227 1.00 1.00
HETATM 335 H POC 1 1 100.955 6.973 52.223 1.00 1.00
HETATM 336 H POC 1 1 100.955 6.973 53.222 1.00 1.00
HETATM 337 H POC 1 1 100.955 6.973 54.220 1.00 1.00
HETATM 338 H POC 1 1 100.955 6.973 51.225 1.00 1.00
HETATM 339 H POC 1 1 100.955 6.973 50.227 1.00 1.00
HETATM 340 H POC 1 1 100.955 6.973 49.229 1.00 1.00
HETATM 341 H POC 1 1 100.955 6.973 48.230 1.00 1.00
HETATM 342 H POC 1 1 99.956 6.973 48.230 1.00 1.00
HETATM 343 H POC 1 1 99.956 5.975 48.230 1.00 1.00
HETATM 344 H POC 1 1 99.956 5.975 49.229 1.00 1.00
HETATM 345 H POC 1 1 99.956 5.975 50.227 1.00 1.00
HETATM 346 H POC 1 1 99.956 5.975 51.225 1.00 1.00
HETATM 347 H POC 1 1 99.956 5.975 47.232 1.00 1.00
HETATM 348 H POC 1 1 99.956 4.976 47.232 1.00 1.00
HETATM 349 H POC 1 1 100.955 4.976 47.232 1.00 1.00
HETATM 350 H POC 1 1 100.955 4.976 48.230 1.00 1.00
HETATM 351 H POC 1 1 100.955 4.976 49.229 1.00 1.00
HETATM 352 H POC 1 1 100.955 4.976 50.227 1.00 1.00
HETATM 353 H POC 1 1 100.955 4.976 51.225 1.00 1.00
HETATM 354 H POC 1 1 100.955 4.976 52.223 1.00 1.00
HETATM 355 H POC 1 1 99.956 6.973 51.225 1.00 1.00
HETATM 356 H POC 1 1 99.956 6.973 50.227 1.00 1.00
HETATM 357 H POC 1 1 99.956 6.973 49.229 1.00 1.00
HETATM 358 H POC 1 1 97.960 3.978 49.229 1.00 1.00
HETATM 359 H POC 1 1 97.960 3.978 50.227 1.00 1.00
HETATM 360 H POC 1 1 97.960 3.978 51.225 1.00 1.00
HETATM 361 H POC 1 1 95.963 2.980 49.229 1.00 1.00
HETATM 362 H POC 1 1 95.963 1.981 49.229 1.00 1.00
HETATM 363 H POC 1 1 95.963 1.981 48.230 1.00 1.00
HETATM 364 H POC 1 1 95.963 0.983 48.230 1.00 1.00
HETATM 365 H POC 1 1 95.963 0.983 47.232 1.00 1.00
HETATM 366 H POC 1 1 95.963 -0.015 48.230 1.00 1.00
HETATM 367 H POC 1 1 95.963 -0.015 49.229 1.00 1.00
HETATM 368 H POC 1 1 96.962 -0.015 49.229 1.00 1.00
HETATM 369 H POC 1 1 96.962 0.983 49.229 1.00 1.00
HETATM 370 H POC 1 1 96.962 -0.015 48.230 1.00 1.00
HETATM 371 H POC 1 1 96.962 -0.015 47.232 1.00 1.00
HETATM 372 H POC 1 1 96.962 -1.014 47.232 1.00 1.00
HETATM 373 H POC 1 1 96.962 -1.014 48.230 1.00 1.00
HETATM 374 H POC 1 1 97.960 -0.015 48.230 1.00 1.00
HETATM 375 H POC 1 1 96.962 0.983 48.230 1.00 1.00
HETATM 376 H POC 1 1 94.965 0.983 48.230 1.00 1.00
HETATM 377 H POC 1 1 94.965 0.983 49.229 1.00 1.00
HETATM 378 H POC 1 1 95.963 0.983 49.229 1.00 1.00
HETATM 379 H POC 1 1 95.963 0.983 50.227 1.00 1.00
HETATM 380 H POC 1 1 94.965 1.981 49.229 1.00 1.00
HETATM 381 H POC 1 1 96.962 0.983 50.227 1.00 1.00
HETATM 382 H POC 1 1 95.963 1.981 50.227 1.00 1.00
HETATM 383 H POC 1 1 97.960 0.983 49.229 1.00 1.00
HETATM 384 H POC 1 1 96.962 1.981 49.229 1.00 1.00
HETATM 385 H POC 1 1 96.962 1.981 48.230 1.00 1.00
HETATM 386 H POC 1 1 97.960 2.980 47.232 1.00 1.00
HETATM 387 H POC 1 1 96.962 1.981 47.232 1.00 1.00
HETATM 388 H POC 1 1 97.960 -0.015 47.232 1.00 1.00
HETATM 389 H POC 1 1 97.960 -0.015 46.234 1.00 1.00
HETATM 390 H POC 1 1 97.960 -1.014 46.234 1.00 1.00
HETATM 391 H POC 1 1 96.962 0.983 47.232 1.00 1.00
HETATM 392 H POC 1 1 97.960 0.983 48.230 1.00 1.00
HETATM 393 H POC 1 1 99.956 0.983 49.229 1.00 1.00
HETATM 394 H POC 1 1 100.955 2.980 50.227 1.00 1.00
HETATM 395 H POC 1 1 99.956 1.981 50.227 1.00 1.00
HETATM 396 H POC 1 1 100.955 2.980 51.225 1.00 1.00
HETATM 397 H POC 1 1 100.955 2.980 52.223 1.00 1.00
HETATM 398 H POC 1 1 99.956 1.981 52.223 1.00 1.00
HETATM 399 H POC 1 1 100.955 0.983 51.225 1.00 1.00
HETATM 400 H POC 1 1 100.955 0.983 50.227 1.00 1.00
HETATM 401 H POC 1 1 101.953 -0.015 49.229 1.00 1.00
HETATM 402 H POC 1 1 100.955 0.983 49.229 1.00 1.00
HETATM 403 H POC 1 1 100.955 0.983 48.230 1.00 1.00
HETATM 404 H POC 1 1 100.955 1.981 48.230 1.00 1.00
HETATM 405 H POC 1 1 102.951 2.980 48.230 1.00 1.00
HETATM 406 H POC 1 1 100.955 2.980 48.230 1.00 1.00
HETATM 407 H POC 1 1 102.951 3.978 48.230 1.00 1.00
HETATM 408 H POC 1 1 102.951 4.976 48.230 1.00 1.00
HETATM 409 H POC 1 1 102.951 4.976 49.229 1.00 1.00
HETATM 410 H POC 1 1 102.951 4.976 50.227 1.00 1.00
HETATM 411 H POC 1 1 102.951 4.976 51.225 1.00 1.00
HETATM 412 H POC 1 1 102.951 4.976 52.223 1.00 1.00
HETATM 413 H POC 1 1 102.951 4.976 53.222 1.00 1.00
HETATM 414 H POC 1 1 100.955 3.978 48.230 1.00 1.00
HETATM 415 H POC 1 1 101.953 2.980 49.229 1.00 1.00
HETATM 416 H POC 1 1 100.955 3.978 49.229 1.00 1.00
HETATM 417 H POC 1 1 101.953 2.980 50.227 1.00 1.00
HETATM 418 H POC 1 1 100.955 3.978 50.227 1.00 1.00
HETATM 419 H POC 1 1 101.953 2.980 51.225 1.00 1.00
HETATM 420 H POC 1 1 100.955 3.978 51.225 1.00 1.00
HETATM 421 H POC 1 1 101.953 2.980 52.223 1.00 1.00
HETATM 422 H POC 1 1 100.955 3.978 52.223 1.00 1.00
HETATM 423 H POC 1 1 100.955 3.978 53.222 1.00 1.00
HETATM 424 H POC 1 1 101.953 1.981 54.220 1.00 1.00
HETATM 425 H POC 1 1 100.955 2.980 54.220 1.00 1.00
HETATM 426 H POC 1 1 101.953 2.980 53.222 1.00 1.00
HETATM 427 H POC 1 1 103.950 1.981 53.222 1.00 1.00
HETATM 428 H POC 1 1 104.948 1.981 53.222 1.00 1.00
HETATM 429 H POC 1 1 104.948 1.981 52.223 1.00 1.00
HETATM 430 H POC 1 1 104.948 2.980 52.223 1.00 1.00
HETATM 431 H POC 1 1 104.948 2.980 51.225 1.00 1.00
HETATM 432 H POC 1 1 105.946 2.980 52.223 1.00 1.00
HETATM 433 H POC 1 1 105.946 2.980 53.222 1.00 1.00
HETATM 434 H POC 1 1 105.946 3.978 53.222 1.00 1.00
HETATM 435 H POC 1 1 105.946 4.976 53.222 1.00 1.00
HETATM 436 H POC 1 1 105.946 4.976 52.223 1.00 1.00
HETATM 437 H POC 1 1 104.948 4.976 52.223 1.00 1.00
HETATM 438 H POC 1 1 104.948 4.976 51.225 1.00 1.00
HETATM 439 H POC 1 1 104.948 4.976 50.227 1.00 1.00
HETATM 440 H POC 1 1 104.948 4.976 49.229 1.00 1.00
HETATM 441 H POC 1 1 104.948 4.976 53.222 1.00 1.00
HETATM 442 H POC 1 1 105.946 3.978 52.223 1.00 1.00
HETATM 443 H POC 1 1 104.948 2.980 53.222 1.00 1.00
HETATM 444 H POC 1 1 104.948 2.980 54.220 1.00 1.00
HETATM 445 H POC 1 1 101.953 1.981 53.222 1.00 1.00
HETATM 446 H POC 1 1 102.951 2.980 52.223 1.00 1.00
HETATM 447 H POC 1 1 103.950 1.981 52.223 1.00 1.00
HETATM 448 H POC 1 1 101.953 1.981 52.223 1.00 1.00
HETATM 449 H POC 1 1 102.951 2.980 51.225 1.00 1.00
HETATM 450 H POC 1 1 103.950 1.981 51.225 1.00 1.00
HETATM 451 H POC 1 1 101.953 1.981 51.225 1.00 1.00
HETATM 452 H POC 1 1 102.951 2.980 50.227 1.00 1.00
HETATM 453 H POC 1 1 101.953 1.981 50.227 1.00 1.00
HETATM 454 H POC 1 1 102.951 1.981 48.230 1.00 1.00
HETATM 455 H POC 1 1 102.951 0.983 49.229 1.00 1.00
HETATM 456 H POC 1 1 101.953 1.981 49.229 1.00 1.00
HETATM 457 H POC 1 1 102.951 2.980 49.229 1.00 1.00
HETATM 458 H POC 1 1 102.951 3.978 49.229 1.00 1.00
HETATM 459 H POC 1 1 103.950 2.980 50.227 1.00 1.00
HETATM 460 H POC 1 1 104.948 3.978 50.227 1.00 1.00
HETATM 461 H POC 1 1 102.951 3.978 50.227 1.00 1.00
HETATM 462 H POC 1 1 103.950 2.980 51.225 1.00 1.00
HETATM 463 H POC 1 1 104.948 3.978 51.225 1.00 1.00
HETATM 464 H POC 1 1 102.951 3.978 51.225 1.00 1.00
HETATM 465 H POC 1 1 103.950 2.980 52.223 1.00 1.00
HETATM 466 H POC 1 1 104.948 3.978 52.223 1.00 1.00
HETATM 467 H POC 1 1 102.951 3.978 52.223 1.00 1.00
HETATM 468 H POC 1 1 103.950 2.980 53.222 1.00 1.00
HETATM 469 H POC 1 1 104.948 3.978 53.222 1.00 1.00
HETATM 470 H POC 1 1 102.951 3.978 53.222 1.00 1.00
HETATM 471 H POC 1 1 103.950 2.980 54.220 1.00 1.00
HETATM 472 H POC 1 1 104.948 3.978 54.220 1.00 1.00
HETATM 473 H POC 1 1 102.951 3.978 54.220 1.00 1.00
HETATM 474 H POC 1 1 104.948 4.976 54.220 1.00 1.00
HETATM 475 H POC 1 1 102.951 4.976 54.220 1.00 1.00
HETATM 476 H POC 1 1 103.950 4.976 53.222 1.00 1.00
HETATM 477 H POC 1 1 104.948 5.975 53.222 1.00 1.00
HETATM 478 H POC 1 1 103.950 4.976 52.223 1.00 1.00
HETATM 479 H POC 1 1 104.948 5.975 52.223 1.00 1.00
HETATM 480 H POC 1 1 103.950 4.976 51.225 1.00 1.00
HETATM 481 H POC 1 1 104.948 5.975 51.225 1.00 1.00
HETATM 482 H POC 1 1 103.950 4.976 50.227 1.00 1.00
HETATM 483 H POC 1 1 104.948 5.975 50.227 1.00 1.00
HETATM 484 H POC 1 1 104.948 6.973 50.227 1.00 1.00
HETATM 485 H POC 1 1 104.948 6.973 49.229 1.00 1.00
HETATM 486 H POC 1 1 105.946 5.975 50.227 1.00 1.00
HETATM 487 H POC 1 1 105.946 5.975 49.229 1.00 1.00
HETATM 488 H POC 1 1 103.950 4.976 49.229 1.00 1.00
HETATM 489 H POC 1 1 104.948 5.975 49.229 1.00 1.00
HETATM 490 H POC 1 1 103.950 4.976 48.230 1.00 1.00
HETATM 491 H POC 1 1 104.948 5.975 48.230 1.00 1.00
HETATM 492 H POC 1 1 103.950 6.973 49.229 1.00 1.00
HETATM 493 H POC 1 1 103.950 7.971 49.229 1.00 1.00
HETATM 494 H POC 1 1 103.950 7.971 50.227 1.00 1.00
HETATM 495 H POC 1 1 103.950 6.973 50.227 1.00 1.00
HETATM 496 H POC 1 1 103.950 6.973 51.225 1.00 1.00
HETATM 497 H POC 1 1 103.950 6.973 52.223 1.00 1.00
HETATM 498 H POC 1 1 103.950 6.973 53.222 1.00 1.00
HETATM 499 H POC 1 1 100.955 7.971 53.222 1.00 1.00
HETATM 500 H POC 1 1 102.951 7.971 52.223 1.00 1.00
HETATM 501 H POC 1 1 100.955 7.971 52.223 1.00 1.00
HETATM 502 H POC 1 1 101.953 8.969 51.225 1.00 1.00
HETATM 503 H POC 1 1 100.955 8.969 51.225 1.00 1.00
HETATM 504 H POC 1 1 100.955 8.969 50.227 1.00 1.00
HETATM 505 H POC 1 1 100.955 8.969 49.229 1.00 1.00
HETATM 506 H POC 1 1 102.951 7.971 51.225 1.00 1.00
HETATM 507 H POC 1 1 100.955 7.971 51.225 1.00 1.00
HETATM 508 H POC 1 1 101.953 8.969 50.227 1.00 1.00
HETATM 509 H POC 1 1 101.953 9.968 50.227 1.00 1.00
HETATM 510 H POC 1 1 101.953 9.968 49.229 1.00 1.00
HETATM 511 H POC 1 1 102.951 8.969 50.227 1.00 1.00
HETATM 512 H POC 1 1 102.951 8.969 49.229 1.00 1.00
HETATM 513 H POC 1 1 102.951 7.971 50.227 1.00 1.00
HETATM 514 H POC 1 1 100.955 7.971 50.227 1.00 1.00
HETATM 515 H POC 1 1 101.953 8.969 49.229 1.00 1.00
HETATM 516 H POC 1 1 102.951 7.971 49.229 1.00 1.00
HETATM 517 H POC 1 1 100.955 7.971 49.229 1.00 1.00
HETATM 518 H POC 1 1 101.953 8.969 48.230 1.00 1.00
HETATM 519 H POC 1 1 102.951 7.971 48.230 1.00 1.00
HETATM 520 H POC 1 1 100.955 7.971 48.230 1.00 1.00
HETATM 521 H POC 1 1 102.951 6.973 47.232 1.00 1.00
HETATM 522 H POC 1 1 100.955 6.973 47.232 1.00 1.00
HETATM 523 H POC 1 1 101.953 4.976 47.232 1.00 1.00
HETATM 524 H POC 1 1 102.951 5.975 47.232 1.00 1.00
HETATM 525 H POC 1 1 100.955 5.975 47.232 1.00 1.00
HETATM 526 H POC 1 1 101.953 6.973 48.230 1.00 1.00
HETATM 527 H POC 1 1 101.953 4.976 48.230 1.00 1.00
HETATM 528 H POC 1 1 102.951 5.975 48.230 1.00 1.00
HETATM 529 H POC 1 1 100.955 5.975 48.230 1.00 1.00
HETATM 530 H POC 1 1 101.953 6.973 49.229 1.00 1.00
HETATM 531 H POC 1 1 101.953 4.976 49.229 1.00 1.00
HETATM 532 H POC 1 1 102.951 5.975 49.229 1.00 1.00
HETATM 533 H POC 1 1 100.955 5.975 49.229 1.00 1.00
HETATM 534 H POC 1 1 101.953 6.973 50.227 1.00 1.00
HETATM 535 H POC 1 1 101.953 4.976 50.227 1.00 1.00
HETATM 536 H POC 1 1 102.951 5.975 50.227 1.00 1.00
HETATM 537 H POC 1 1 100.955 5.975 50.227 1.00 1.00
HETATM 538 H POC 1 1 101.953 6.973 51.225 1.00 1.00
HETATM 539 H POC 1 1 101.953 4.976 51.225 1.00 1.00
HETATM 540 H POC 1 1 102.951 5.975 51.225 1.00 1.00
HETATM 541 H POC 1 1 100.955 5.975 51.225 1.00 1.00
HETATM 542 H POC 1 1 101.953 6.973 52.223 1.00 1.00
HETATM 543 H POC 1 1 101.953 4.976 52.223 1.00 1.00
HETATM 544 H POC 1 1 102.951 5.975 52.223 1.00 1.00
HETATM 545 H POC 1 1 100.955 5.975 52.223 1.00 1.00
HETATM 546 H POC 1 1 101.953 6.973 53.222 1.00 1.00
HETATM 547 H POC 1 1 101.953 4.976 53.222 1.00 1.00
HETATM 548 H POC 1 1 102.951 5.975 53.222 1.00 1.00
HETATM 549 H POC 1 1 101.953 6.973 54.220 1.00 1.00
HETATM 550 H POC 1 1 102.951 5.975 54.220 1.00 1.00
HETATM 551 H POC 1 1 101.953 4.976 55.218 1.00 1.00
HETATM 552 H POC 1 1 100.955 4.976 53.222 1.00 1.00
HETATM 553 H POC 1 1 100.955 3.978 54.220 1.00 1.00
HETATM 554 H POC 1 1 101.953 4.976 54.220 1.00 1.00
HETATM 555 H POC 1 1 100.955 5.975 54.220 1.00 1.00
HETATM 556 H POC 1 1 99.956 5.975 52.223 1.00 1.00
HETATM 557 H POC 1 1 99.956 6.973 53.222 1.00 1.00
HETATM 558 H POC 1 1 100.955 5.975 53.222 1.00 1.00
HETATM 559 H POC 1 1 99.956 4.976 53.222 1.00 1.00
HETATM 560 H POC 1 1 98.958 5.975 52.223 1.00 1.00
HETATM 561 H POC 1 1 98.958 3.978 52.223 1.00 1.00
HETATM 562 H POC 1 1 99.956 4.976 52.223 1.00 1.00
HETATM 563 H POC 1 1 98.958 5.975 51.225 1.00 1.00
HETATM 564 H POC 1 1 99.956 4.976 51.225 1.00 1.00
HETATM 565 H POC 1 1 97.960 4.976 51.225 1.00 1.00
HETATM 566 H POC 1 1 98.958 5.975 50.227 1.00 1.00
HETATM 567 H POC 1 1 99.956 4.976 50.227 1.00 1.00
HETATM 568 H POC 1 1 97.960 4.976 50.227 1.00 1.00
HETATM 569 H POC 1 1 98.958 5.975 49.229 1.00 1.00
HETATM 570 H POC 1 1 99.956 4.976 49.229 1.00 1.00
HETATM 571 H POC 1 1 97.960 4.976 49.229 1.00 1.00
HETATM 572 H POC 1 1 98.958 5.975 48.230 1.00 1.00
HETATM 573 H POC 1 1 99.956 4.976 48.230 1.00 1.00
HETATM 574 H POC 1 1 97.960 4.976 48.230 1.00 1.00
HETATM 575 H POC 1 1 99.956 3.978 48.230 1.00 1.00
HETATM 576 H POC 1 1 97.960 3.978 48.230 1.00 1.00
HETATM 577 H POC 1 1 98.958 1.981 48.230 1.00 1.00
HETATM 578 H POC 1 1 99.956 2.980 48.230 1.00 1.00
HETATM 579 H POC 1 1 97.960 2.980 48.230 1.00 1.00
HETATM 580 H POC 1 1 98.958 3.978 49.229 1.00 1.00
HETATM 581 H POC 1 1 98.958 1.981 49.229 1.00 1.00
HETATM 582 H POC 1 1 99.956 2.980 49.229 1.00 1.00
HETATM 583 H POC 1 1 97.960 2.980 49.229 1.00 1.00
HETATM 584 H POC 1 1 98.958 3.978 50.227 1.00 1.00
HETATM 585 H POC 1 1 99.956 2.980 50.227 1.00 1.00
HETATM 586 H POC 1 1 97.960 2.980 50.227 1.00 1.00
HETATM 587 H POC 1 1 98.958 3.978 51.225 1.00 1.00
HETATM 588 H POC 1 1 99.956 2.980 51.225 1.00 1.00
HETATM 589 H POC 1 1 97.960 2.980 51.225 1.00 1.00
HETATM 590 H POC 1 1 99.956 1.981 51.225 1.00 1.00
HETATM 591 H POC 1 1 97.960 1.981 51.225 1.00 1.00
HETATM 592 H POC 1 1 99.956 0.983 51.225 1.00 1.00
HETATM 593 H POC 1 1 98.958 1.981 50.227 1.00 1.00
HETATM 594 H POC 1 1 99.956 0.983 50.227 1.00 1.00
HETATM 595 H POC 1 1 97.960 0.983 50.227 1.00 1.00
HETATM 596 H POC 1 1 99.956 -0.015 50.227 1.00 1.00
HETATM 597 H POC 1 1 98.958 0.983 49.229 1.00 1.00
HETATM 598 H POC 1 1 99.956 -0.015 49.229 1.00 1.00
HETATM 599 H POC 1 1 97.960 -0.015 49.229 1.00 1.00
HETATM 600 H POC 1 1 99.956 -1.014 49.229 1.00 1.00
HETATM 601 H POC 1 1 98.958 -0.015 48.230 1.00 1.00
HETATM 602 H POC 1 1 99.956 -1.014 48.230 1.00 1.00
HETATM 603 H POC 1 1 97.960 -1.014 48.230 1.00 1.00
HETATM 604 H POC 1 1 98.958 -0.015 47.232 1.00 1.00
HETATM 605 H POC 1 1 99.956 -1.014 47.232 1.00 1.00
HETATM 606 H POC 1 1 97.960 -1.014 47.232 1.00 1.00
HETATM 607 H POC 1 1 99.956 -2.012 47.232 1.00 1.00
HETATM 608 H POC 1 1 98.958 -1.014 46.234 1.00 1.00
HETATM 609 H POC 1 1 99.956 -2.012 46.234 1.00 1.00
HETATM 610 H POC 1 1 98.958 -3.010 45.235 1.00 1.00
HETATM 611 H POC 1 1 97.960 -2.012 46.234 1.00 1.00
HETATM 612 H POC 1 1 96.962 -2.012 46.234 1.00 1.00
HETATM 613 H POC 1 1 98.958 -3.010 46.234 1.00 1.00
HETATM 614 H POC 1 1 97.960 -2.012 47.232 1.00 1.00
HETATM 615 H POC 1 1 98.958 -3.010 47.232 1.00 1.00
HETATM 616 H POC 1 1 97.960 -5.007 47.232 1.00 1.00
HETATM 617 H POC 1 1 98.958 -4.008 47.232 1.00 1.00
HETATM 618 H POC 1 1 96.962 -3.010 46.234 1.00 1.00
HETATM 619 H POC 1 1 96.962 -5.007 46.234 1.00 1.00
HETATM 620 H POC 1 1 97.960 -4.008 46.234 1.00 1.00
HETATM 621 H POC 1 1 95.963 -4.008 46.234 1.00 1.00
HETATM 622 H POC 1 1 96.962 -3.010 45.235 1.00 1.00
HETATM 623 H POC 1 1 96.962 -5.007 45.235 1.00 1.00
HETATM 624 H POC 1 1 97.960 -4.008 45.235 1.00 1.00
HETATM 625 H POC 1 1 95.963 -4.008 45.235 1.00 1.00
HETATM 626 H POC 1 1 97.960 -4.008 44.237 1.00 1.00
HETATM 627 H POC 1 2 102.951 16.956 49.229 0.67 0.67
HETATM 628 H POC 1 2 102.951 16.956 50.227 0.67 0.67
HETATM 629 H POC 1 2 102.951 16.956 51.225 0.67 0.67
HETATM 630 H POC 1 2 102.951 16.956 52.223 0.67 0.67
HETATM 631 H POC 1 2 102.951 16.956 53.222 0.67 0.67
HETATM 632 H POC 1 2 102.951 17.954 53.222 0.67 0.67
HETATM 633 H POC 1 2 102.951 18.952 53.222 0.67 0.67
HETATM 634 H POC 1 2 102.951 18.952 52.223 0.67 0.67
HETATM 635 H POC 1 2 102.951 18.952 51.225 0.67 0.67
HETATM 636 H POC 1 2 102.951 18.952 50.227 0.67 0.67
HETATM 637 H POC 1 2 102.951 19.951 50.227 0.67 0.67
HETATM 638 H POC 1 2 102.951 20.949 50.227 0.67 0.67
HETATM 639 H POC 1 2 102.951 20.949 51.225 0.67 0.67
HETATM 640 H POC 1 2 102.951 20.949 52.223 0.67 0.67
HETATM 641 H POC 1 2 102.951 20.949 53.222 0.67 0.67
HETATM 642 H POC 1 2 102.951 21.947 52.223 0.67 0.67
HETATM 643 H POC 1 2 103.950 20.949 52.223 0.67 0.67
HETATM 644 H POC 1 2 103.950 19.951 52.223 0.67 0.67
HETATM 645 H POC 1 2 103.950 19.951 53.222 0.67 0.67
HETATM 646 H POC 1 2 104.948 19.951 53.222 0.67 0.67
HETATM 647 H POC 1 2 104.948 18.952 53.222 0.67 0.67
HETATM 648 H POC 1 2 104.948 18.952 54.220 0.67 0.67
HETATM 649 H POC 1 2 104.948 17.954 54.220 0.67 0.67
HETATM 650 H POC 1 2 104.948 16.956 54.220 0.67 0.67
HETATM 651 H POC 1 2 104.948 16.956 53.222 0.67 0.67
HETATM 652 H POC 1 2 104.948 16.956 52.223 0.67 0.67
HETATM 653 H POC 1 2 104.948 16.956 51.225 0.67 0.67
HETATM 654 H POC 1 2 104.948 16.956 50.227 0.67 0.67
HETATM 655 H POC 1 2 104.948 16.956 49.229 0.67 0.67
HETATM 656 H POC 1 2 104.948 17.954 50.227 0.67 0.67
HETATM 657 H POC 1 2 104.948 18.952 50.227 0.67 0.67
HETATM 658 H POC 1 2 104.948 18.952 51.225 0.67 0.67
HETATM 659 H POC 1 2 104.948 19.951 51.225 0.67 0.67
HETATM 660 H POC 1 2 104.948 20.949 51.225 0.67 0.67
HETATM 661 H POC 1 2 104.948 20.949 50.227 0.67 0.67
HETATM 662 H POC 1 2 104.948 21.947 51.225 0.67 0.67
HETATM 663 H POC 1 2 103.950 21.947 51.225 0.67 0.67
HETATM 664 H POC 1 2 105.946 20.949 51.225 0.67 0.67
HETATM 665 H POC 1 2 105.946 19.951 51.225 0.67 0.67
HETATM 666 H POC 1 2 105.946 19.951 52.223 0.67 0.67
HETATM 667 H POC 1 2 105.946 18.952 52.223 0.67 0.67
HETATM 668 H POC 1 2 105.946 17.954 52.223 0.67 0.67
HETATM 669 H POC 1 2 105.946 17.954 53.222 0.67 0.67
HETATM 670 H POC 1 2 105.946 17.954 51.225 0.67 0.67
HETATM 671 H POC 1 2 105.946 18.952 51.225 0.67 0.67
HETATM 672 H POC 1 2 104.948 19.951 50.227 0.67 0.67
HETATM 673 H POC 1 2 103.950 17.954 50.227 0.67 0.67
HETATM 674 H POC 1 2 103.950 17.954 51.225 0.67 0.67
HETATM 675 H POC 1 2 103.950 17.954 52.223 0.67 0.67
HETATM 676 H POC 1 2 103.950 17.954 49.229 0.67 0.67
HETATM 677 H POC 1 2 104.948 15.958 50.227 0.67 0.67
HETATM 678 H POC 1 2 103.950 15.958 50.227 0.67 0.67
HETATM 679 H POC 1 2 103.950 15.958 51.225 0.67 0.67
HETATM 680 H POC 1 2 103.950 15.958 52.223 0.67 0.67
HETATM 681 H POC 1 2 103.950 15.958 53.222 0.67 0.67
HETATM 682 H POC 1 2 103.950 15.958 54.220 0.67 0.67
HETATM 683 H POC 1 2 103.950 14.959 54.220 0.67 0.67
HETATM 684 H POC 1 2 103.950 13.961 54.220 0.67 0.67
HETATM 685 H POC 1 2 103.950 13.961 53.222 0.67 0.67
HETATM 686 H POC 1 2 103.950 13.961 52.223 0.67 0.67
HETATM 687 H POC 1 2 104.948 13.961 52.223 0.67 0.67
HETATM 688 H POC 1 2 104.948 14.959 52.223 0.67 0.67
HETATM 689 H POC 1 2 104.948 14.959 53.222 0.67 0.67
HETATM 690 H POC 1 2 105.946 14.959 53.222 0.67 0.67
HETATM 691 H POC 1 2 105.946 15.958 53.222 0.67 0.67
HETATM 692 H POC 1 2 105.946 15.958 54.220 0.67 0.67
HETATM 693 H POC 1 2 105.946 15.958 52.223 0.67 0.67
HETATM 694 H POC 1 2 105.946 15.958 51.225 0.67 0.67
HETATM 695 H POC 1 2 106.945 15.958 52.223 0.67 0.67
HETATM 696 H POC 1 2 106.945 16.956 52.223 0.67 0.67
HETATM 697 H POC 1 2 106.945 16.956 53.222 0.67 0.67
HETATM 698 H POC 1 2 106.945 16.956 51.225 0.67 0.67
HETATM 699 H POC 1 2 106.945 15.958 53.222 0.67 0.67
HETATM 700 H POC 1 2 105.946 13.961 53.222 0.67 0.67
HETATM 701 H POC 1 2 105.946 14.959 52.223 0.67 0.67
HETATM 702 H POC 1 2 102.951 13.961 52.223 0.67 0.67
HETATM 703 H POC 1 2 102.951 14.959 52.223 0.67 0.67
HETATM 704 H POC 1 2 102.951 14.959 53.222 0.67 0.67
HETATM 705 H POC 1 2 101.953 14.959 53.222 0.67 0.67
HETATM 706 H POC 1 2 101.953 15.958 53.222 0.67 0.67
HETATM 707 H POC 1 2 101.953 15.958 52.223 0.67 0.67
HETATM 708 H POC 1 2 102.951 14.959 51.225 0.67 0.67
HETATM 709 H POC 1 2 101.953 14.959 52.223 0.67 0.67
HETATM 710 H POC 1 2 103.950 12.963 53.222 0.67 0.67
HETATM 711 H POC 1 2 104.948 12.963 53.222 0.67 0.67
HETATM 712 H POC 1 2 104.948 13.961 53.222 0.67 0.67
HETATM 713 H POC 1 2 102.951 13.961 53.222 0.67 0.67
HETATM 714 H POC 1 2 104.948 13.961 54.220 0.67 0.67
HETATM 715 H POC 1 2 104.948 14.959 54.220 0.67 0.67
HETATM 716 H POC 1 2 102.951 14.959 54.220 0.67 0.67
HETATM 717 H POC 1 2 102.951 15.958 54.220 0.67 0.67
HETATM 718 H POC 1 2 103.950 14.959 53.222 0.67 0.67
HETATM 719 H POC 1 2 103.950 14.959 52.223 0.67 0.67
HETATM 720 H POC 1 2 103.950 14.959 51.225 0.67 0.67
HETATM 721 H POC 1 2 105.946 16.956 50.227 0.67 0.67
HETATM 722 H POC 1 2 104.948 17.954 51.225 0.67 0.67
HETATM 723 H POC 1 2 104.948 15.958 51.225 0.67 0.67
HETATM 724 H POC 1 2 105.946 16.956 51.225 0.67 0.67
HETATM 725 H POC 1 2 104.948 17.954 52.223 0.67 0.67
HETATM 726 H POC 1 2 104.948 15.958 52.223 0.67 0.67
HETATM 727 H POC 1 2 105.946 16.956 52.223 0.67 0.67
HETATM 728 H POC 1 2 104.948 15.958 53.222 0.67 0.67
HETATM 729 H POC 1 2 105.946 16.956 53.222 0.67 0.67
HETATM 730 H POC 1 2 104.948 15.958 54.220 0.67 0.67
HETATM 731 H POC 1 2 105.946 16.956 54.220 0.67 0.67
HETATM 732 H POC 1 2 103.950 16.956 54.220 0.67 0.67
HETATM 733 H POC 1 2 103.950 17.954 54.220 0.67 0.67
HETATM 734 H POC 1 2 103.950 18.952 54.220 0.67 0.67
HETATM 735 H POC 1 2 104.948 18.952 52.223 0.67 0.67
HETATM 736 H POC 1 2 104.948 17.954 53.222 0.67 0.67
HETATM 737 H POC 1 2 105.946 18.952 53.222 0.67 0.67
HETATM 738 H POC 1 2 103.950 19.951 51.225 0.67 0.67
HETATM 739 H POC 1 2 104.948 19.951 52.223 0.67 0.67
HETATM 740 H POC 1 2 104.948 20.949 52.223 0.67 0.67
HETATM 741 H POC 1 2 101.953 20.949 52.223 0.67 0.67
HETATM 742 H POC 1 2 101.953 19.951 52.223 0.67 0.67
HETATM 743 H POC 1 2 101.953 19.951 53.222 0.67 0.67
HETATM 744 H POC 1 2 101.953 19.951 51.225 0.67 0.67
HETATM 745 H POC 1 2 100.955 19.951 51.225 0.67 0.67
HETATM 746 H POC 1 2 100.955 18.952 51.225 0.67 0.67
HETATM 747 H POC 1 2 100.955 18.952 52.223 0.67 0.67
HETATM 748 H POC 1 2 100.955 17.954 52.223 0.67 0.67
HETATM 749 H POC 1 2 101.953 17.954 52.223 0.67 0.67
HETATM 750 H POC 1 2 101.953 17.954 51.225 0.67 0.67
HETATM 751 H POC 1 2 101.953 17.954 50.227 0.67 0.67
HETATM 752 H POC 1 2 101.953 17.954 49.229 0.67 0.67
HETATM 753 H POC 1 2 100.955 17.954 50.227 0.67 0.67
HETATM 754 H POC 1 2 99.956 18.952 52.223 0.67 0.67
HETATM 755 H POC 1 2 100.955 18.952 50.227 0.67 0.67
HETATM 756 H POC 1 2 99.956 18.952 50.227 0.67 0.67
HETATM 757 H POC 1 2 100.955 17.954 51.225 0.67 0.67
HETATM 758 H POC 1 2 100.955 16.956 51.225 0.67 0.67
HETATM 759 H POC 1 2 99.956 17.954 51.225 0.67 0.67
HETATM 760 H POC 1 2 99.956 18.952 51.225 0.67 0.67
HETATM 761 H POC 1 2 98.958 18.952 51.225 0.67 0.67
HETATM 762 H POC 1 2 99.956 19.951 51.225 0.67 0.67
HETATM 763 H POC 1 2 100.955 19.951 52.223 0.67 0.67
HETATM 764 H POC 1 2 102.951 21.947 51.225 0.67 0.67
HETATM 765 H POC 1 2 103.950 20.949 51.225 0.67 0.67
HETATM 766 H POC 1 2 101.953 20.949 51.225 0.67 0.67
HETATM 767 H POC 1 2 103.950 20.949 50.227 0.67 0.67
HETATM 768 H POC 1 2 103.950 19.951 50.227 0.67 0.67
HETATM 769 H POC 1 2 101.953 19.951 50.227 0.67 0.67
HETATM 770 H POC 1 2 103.950 18.952 50.227 0.67 0.67
HETATM 771 H POC 1 2 101.953 18.952 50.227 0.67 0.67
HETATM 772 H POC 1 2 102.951 19.951 51.225 0.67 0.67
HETATM 773 H POC 1 2 103.950 18.952 51.225 0.67 0.67
HETATM 774 H POC 1 2 101.953 18.952 51.225 0.67 0.67
HETATM 775 H POC 1 2 102.951 19.951 52.223 0.67 0.67
HETATM 776 H POC 1 2 103.950 18.952 52.223 0.67 0.67
HETATM 777 H POC 1 2 101.953 18.952 52.223 0.67 0.67
HETATM 778 H POC 1 2 102.951 19.951 53.222 0.67 0.67
HETATM 779 H POC 1 2 103.950 18.952 53.222 0.67 0.67
HETATM 780 H POC 1 2 103.950 17.954 53.222 0.67 0.67
HETATM 781 H POC 1 2 102.951 15.958 53.222 0.67 0.67
HETATM 782 H POC 1 2 103.950 16.956 53.222 0.67 0.67
HETATM 783 H POC 1 2 102.951 17.954 52.223 0.67 0.67
HETATM 784 H POC 1 2 102.951 15.958 52.223 0.67 0.67
HETATM 785 H POC 1 2 103.950 16.956 52.223 0.67 0.67
HETATM 786 H POC 1 2 101.953 16.956 52.223 0.67 0.67
HETATM 787 H POC 1 2 102.951 17.954 51.225 0.67 0.67
HETATM 788 H POC 1 2 102.951 15.958 51.225 0.67 0.67
HETATM 789 H POC 1 2 103.950 16.956 51.225 0.67 0.67
HETATM 790 H POC 1 2 101.953 16.956 51.225 0.67 0.67
HETATM 791 H POC 1 2 102.951 17.954 50.227 0.67 0.67
HETATM 792 H POC 1 2 102.951 15.958 50.227 0.67 0.67
HETATM 793 H POC 1 2 103.950 16.956 50.227 0.67 0.67
HETATM 794 H POC 1 2 101.953 16.956 50.227 0.67 0.67
HETATM 795 H POC 1 2 102.951 17.954 49.229 0.67 0.67
HETATM 796 H POC 1 2 103.950 16.956 49.229 0.67 0.67

2199
distro/test_data/concavity/2ck3b.pdb/2ck3b_concavity_residue.pdb Normal file
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File diff suppressed because it is too large Load Diff

15
distro/test_data/fpocket-pairs.ds Normal file
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@@ -0,0 +1,15 @@
# training/evaluating dataset
PARAM.METHOD=fpocket
# uncomment if ligands are separated with TER record:
PARAM.LIGANDS_SEPARATED_BY_TER=true
# pocket-prediction-output-pdb liganated-protein-pdb
fpocket/1a82a_out/1a82a_out.pdb liganated/1a82a.pdb
fpocket/1aaxa_out/1aaxa_out.pdb liganated/1aaxa.pdb
fpocket/1nlua_out/1nlua_out.pdb liganated/1nlua.pdb
fpocket/1t7qa_out/1t7qa_out.pdb liganated/1t7qa.pdb
fpocket/2ck3b_out/2ck3b_out.pdb liganated/2ck3b.pdb

20
distro/test_data/fpocket.ds Normal file
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@@ -0,0 +1,20 @@
# dataset for rescoring
PARAM.METHOD=fpocket
# uncomment if ligands are separated with TER record:
PARAM.LIGANDS_SEPARATED_BY_TER=true
# pocket-prediction-output-pdb
fpocket/1a82a_out/1a82a_out.pdb
fpocket/1aaxa_out/1aaxa_out.pdb
fpocket/1nlua_out/1nlua_out.pdb
fpocket/1t7qa_out/1t7qa_out.pdb
fpocket/2ck3b_out/2ck3b_out.pdb

15
distro/test_data/fpocket/1a82a_out/1a82a.pml Normal file
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@@ -0,0 +1,15 @@
from pymol import cmd,stored
load 1a82a_out.pdb
#select pockets, resn STP
stored.list=[]
cmd.iterate("(resn STP)","stored.list.append(resi)") #read info about residues STP
#print stored.list
lastSTP=stored.list[-1] #get the index of the last residu
hide lines, resn STP
#show spheres, resn STP
for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
for my_index in range(2,int(lastSTP)+2): cmd.color(my_index,"pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.3","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))

42
distro/test_data/fpocket/1a82a_out/1a82a.tcl Normal file
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@@ -0,0 +1,42 @@
proc highlighting { colorId representation id selection } {
set id [[atomselect $id $selection] molid]
puts "highlighting $id"
mol delrep 0 $id
mol representation $representation
mol color $colorId
mol selection $selection
mol addrep $id
}
set repr "Points 10"
highlighting ResID "Points 10" 0 "resname STP"
set id [[atomselect 0 "protein"] molid]
puts "highlighting $id"
mol representation "Lines"
mol material "Transparent"
mol color Element
mol selection "protein"
mol addrep $id
set id [[atomselect 0 "not protein and not resname STP"] molid]
puts "highlighting $id"
mol representation "Bonds"
mol color Element
mol selection "not protein and not resname STP"
mol addrep $id
mol new "../1a82a.pdb"
mol selection "not protein and not water"
mol material "Opaque"
mol delrep 0 1
mol representation "Lines 10"
mol addrep 1
highlighting Element "NewCartoon" 1 "protein"
mol representation "NewCartoon"
mol addrep $id
mol new "1a82a_pockets.pqr"
mol selection "all"
mol material "Glass1"
mol delrep 0 2
mol representation "VDW"
mol color ResID 2
mol addrep 2

2
distro/test_data/fpocket/1a82a_out/1a82a_PYMOL.sh Normal file
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@@ -0,0 +1,2 @@
#!/bin/bash
pymol 1a82a.pml

2
distro/test_data/fpocket/1a82a_out/1a82a_VMD.sh Normal file
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#!/bin/bash
vmd 1a82a_out.pdb -e 1a82a.tcl

2513
distro/test_data/fpocket/1a82a_out/1a82a_out.pdb Normal file
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File diff suppressed because it is too large Load Diff

826
distro/test_data/fpocket/1a82a_out/1a82a_pockets.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It contains all the pockets vertices found by fpocket.
ATOM 3113 POL STP 1 10.873 19.142 -8.680 0.00 4.85
ATOM 3168 APOL STP 1 10.963 19.433 -9.172 0.00 4.77
ATOM 7716 APOL STP 1 11.110 19.996 -8.806 0.00 4.49
ATOM 5941 POL STP 1 9.288 17.502 -5.814 0.00 5.58
ATOM 5941 APOL STP 1 9.954 18.459 -6.440 0.00 5.22
ATOM 10506 POL STP 1 14.735 20.018 -4.339 0.00 3.05
ATOM 10508 POL STP 1 14.654 20.015 -4.389 0.00 3.07
ATOM 3119 POL STP 1 12.978 20.468 -3.614 0.00 4.18
ATOM 6083 APOL STP 1 13.047 20.597 -3.800 0.00 4.19
ATOM 3880 POL STP 1 12.983 20.442 -3.585 0.00 4.16
ATOM 7662 APOL STP 1 12.387 20.851 -4.483 0.00 4.56
ATOM 6084 POL STP 1 13.395 20.461 -3.789 0.00 3.94
ATOM 3879 POL STP 1 12.431 17.933 -3.201 0.00 3.20
ATOM 3880 POL STP 1 12.410 19.604 -3.265 0.00 3.98
ATOM 2754 APOL STP 1 15.909 18.857 0.729 0.00 3.23
ATOM 3754 POL STP 1 16.128 18.718 0.739 0.00 3.31
ATOM 3754 POL STP 1 16.115 18.685 0.837 0.00 3.26
ATOM 2824 POL STP 1 13.672 19.315 -1.001 0.00 3.53
ATOM 3119 POL STP 1 13.522 19.562 -0.764 0.00 3.54
ATOM 2810 POL STP 1 15.870 18.690 0.179 0.00 3.28
ATOM 3754 POL STP 1 16.349 18.542 0.646 0.00 3.42
ATOM 2824 POL STP 1 15.069 18.715 -0.567 0.00 3.20
ATOM 3879 POL STP 1 13.467 19.386 -1.835 0.00 3.63
ATOM 3880 POL STP 1 14.912 18.767 -1.287 0.00 3.10
ATOM 3119 POL STP 1 13.766 20.119 0.341 0.00 3.49
ATOM 3880 POL STP 1 13.244 19.601 -2.140 0.00 3.75
ATOM 5249 POL STP 1 13.753 20.781 0.155 0.00 3.20
ATOM 3119 POL STP 1 13.765 20.127 0.362 0.00 3.49
ATOM 6917 APOL STP 1 13.763 20.216 0.404 0.00 3.46
ATOM 6917 POL STP 1 13.717 20.117 0.410 0.00 3.46
ATOM 2221 POL STP 1 16.708 17.677 1.536 0.00 3.31
ATOM 3754 POL STP 1 16.754 17.669 1.656 0.00 3.35
ATOM 3754 POL STP 1 16.707 17.808 1.457 0.00 3.34
ATOM 3754 POL STP 1 16.384 18.487 0.688 0.00 3.41
ATOM 3754 POL STP 1 16.767 18.344 0.766 0.00 3.37
ATOM 3754 POL STP 1 16.795 17.450 2.038 0.00 3.38
ATOM 2225 POL STP 1 19.118 15.215 3.543 0.00 4.09
ATOM 2245 POL STP 1 18.882 15.196 3.519 0.00 3.96
ATOM 2245 APOL STP 1 18.100 16.351 2.898 0.00 3.44
ATOM 2225 POL STP 1 19.862 15.318 3.757 0.00 4.47
ATOM 2245 APOL STP 1 18.497 14.605 3.457 0.00 3.74
ATOM 3754 APOL STP 1 17.201 17.322 2.261 0.00 3.41
ATOM 3755 POL STP 1 17.467 17.248 2.445 0.00 3.44
ATOM 2221 POL STP 1 18.283 18.938 -0.545 0.00 3.27
ATOM 3755 POL STP 1 18.293 18.904 0.512 0.00 3.38
ATOM 2810 APOL STP 1 17.913 18.834 -0.416 0.00 3.21
ATOM 3764 POL STP 1 18.298 18.940 -0.566 0.00 3.28
ATOM 3754 APOL STP 1 17.010 18.556 0.562 0.00 3.37
ATOM 2811 APOL STP 1 18.079 18.857 -0.607 0.00 3.21
ATOM 3764 APOL STP 1 18.253 18.913 -0.630 0.00 3.25
ATOM 3764 APOL STP 1 18.085 18.879 -0.859 0.00 3.14
ATOM 3754 POL STP 1 16.673 17.528 2.133 0.00 3.30
ATOM 3755 POL STP 1 16.739 17.639 2.713 0.00 3.03
ATOM 5988 APOL STP 1 18.318 18.941 -0.571 0.00 3.28
ATOM 5988 APOL STP 1 18.387 18.927 -0.653 0.00 3.26
ATOM 7662 POL STP 1 11.479 19.591 -4.042 0.00 4.34
ATOM 6917 APOL STP 1 13.751 20.659 0.531 0.00 3.31
ATOM 5249 POL STP 1 13.715 20.884 -0.052 0.00 3.11
ATOM 10508 APOL STP 1 12.575 20.838 -4.388 0.00 4.47
ATOM 10508 POL STP 1 14.536 20.072 -4.334 0.00 3.15
ATOM 7688 POL STP 1 14.252 20.240 -3.733 0.00 3.36
ATOM 5266 POL STP 1 12.582 19.708 1.064 0.00 3.05
ATOM 6917 POL STP 1 12.619 19.732 1.069 0.00 3.06
ATOM 6917 APOL STP 1 13.932 20.503 0.623 0.00 3.23
ATOM 6917 APOL STP 1 13.766 20.685 0.550 0.00 3.29
ATOM 7662 POL STP 1 9.047 18.591 -4.055 0.00 4.27
ATOM 7662 POL STP 1 10.512 18.939 -4.832 0.00 4.71
ATOM 10508 APOL STP 1 12.391 20.884 -4.536 0.00 4.58
ATOM 10506 POL STP 1 14.733 20.019 -4.338 0.00 3.05
ATOM 9123 APOL STP 1 10.824 23.096 -5.192 0.00 3.29
ATOM 9123 APOL STP 1 10.822 23.095 -5.196 0.00 3.29
ATOM 5978 APOL STP 1 11.573 23.152 -3.924 0.00 3.34
ATOM 7662 APOL STP 1 11.590 23.043 -3.975 0.00 3.39
ATOM 7662 APOL STP 1 11.523 23.110 -3.984 0.00 3.36
ATOM 7662 POL STP 1 11.653 22.185 -3.187 0.00 3.06
ATOM 9123 APOL STP 1 11.361 23.040 -4.238 0.00 3.36
ATOM 9123 APOL STP 1 11.248 23.321 -3.960 0.00 3.17
ATOM 4400 APOL STP 1 13.118 22.394 -4.450 0.00 3.65
ATOM 4400 APOL STP 1 12.479 21.658 -4.705 0.00 4.26
ATOM 6081 APOL STP 1 13.273 22.454 -4.384 0.00 3.56
ATOM 7662 APOL STP 1 12.194 21.645 -4.677 0.00 4.30
ATOM 6080 APOL STP 1 12.439 21.585 -4.720 0.00 4.32
ATOM 7662 APOL STP 1 12.287 21.401 -4.752 0.00 4.47
ATOM 6083 APOL STP 1 12.714 21.651 -4.602 0.00 4.15
ATOM 10508 APOL STP 1 12.602 21.362 -4.590 0.00 4.31
ATOM 10508 APOL STP 1 12.357 21.084 -4.645 0.00 4.55
ATOM 3113 POL STP 1 10.996 19.734 -6.622 0.00 4.90
ATOM 5941 POL STP 1 11.026 19.853 -6.491 0.00 4.91
ATOM 7662 POL STP 1 11.818 20.714 -5.399 0.00 4.75
ATOM 5942 POL STP 1 11.278 20.771 -6.507 0.00 4.66
ATOM 7716 APOL STP 1 11.299 20.829 -6.779 0.00 4.55
ATOM 5942 POL STP 1 11.427 20.864 -6.262 0.00 4.63
ATOM 7716 APOL STP 1 11.568 21.021 -6.517 0.00 4.42
ATOM 6080 POL STP 1 11.853 20.886 -5.426 0.00 4.72
ATOM 7716 APOL STP 1 12.221 21.344 -6.259 0.00 4.04
ATOM 7662 POL STP 1 11.859 20.873 -5.408 0.00 4.72
ATOM 7662 APOL STP 1 11.860 20.894 -5.407 0.00 4.72
ATOM 9123 APOL STP 1 11.461 22.289 -4.871 0.00 3.80
ATOM 9123 APOL STP 1 11.428 21.998 -5.075 0.00 3.95
ATOM 7662 APOL STP 1 11.930 20.785 -5.299 0.00 4.73
ATOM 10508 POL STP 1 12.787 20.586 -5.304 0.00 4.09
ATOM 10508 APOL STP 1 12.287 20.885 -4.752 0.00 4.62
ATOM 7716 APOL STP 1 12.737 21.973 -6.523 0.00 3.37
ATOM 9123 APOL STP 1 10.901 23.050 -5.125 0.00 3.31
ATOM 9123 APOL STP 1 10.882 22.781 -5.300 0.00 3.43
ATOM 9123 APOL STP 1 10.798 23.100 -5.211 0.00 3.28
ATOM 9113 APOL STP 1 9.924 22.679 -6.471 0.00 3.17
ATOM 9123 APOL STP 1 10.684 23.003 -5.341 0.00 3.27
ATOM 9113 APOL STP 1 9.793 22.788 -6.466 0.00 3.08
ATOM 7072 POL STP 1 13.038 19.650 -6.227 0.00 3.34
ATOM 10508 POL STP 1 13.528 20.262 -5.468 0.00 3.48
ATOM 1798 POL STP 2 -6.102 23.163 11.045 0.00 3.38
ATOM 4245 POL STP 2 -5.358 23.468 10.309 0.00 4.24
ATOM 1999 POL STP 2 -6.165 23.106 11.187 0.00 3.28
ATOM 3090 POL STP 2 -6.027 23.068 11.284 0.00 3.33
ATOM 3090 POL STP 2 -5.127 23.068 11.309 0.00 3.95
ATOM 3090 POL STP 2 -5.814 22.951 12.107 0.00 3.14
ATOM 4245 POL STP 2 -4.942 23.149 11.113 0.00 4.16
ATOM 4245 POL STP 2 -4.375 22.303 11.629 0.00 4.15
ATOM 4245 POL STP 2 -4.088 21.825 11.823 0.00 4.25
ATOM 4245 POL STP 2 -4.331 20.203 8.796 0.00 4.69
ATOM 4245 POL STP 2 -3.874 20.389 10.440 0.00 4.38
ATOM 3104 POL STP 2 -2.547 19.929 12.799 0.00 4.36
ATOM 4243 POL STP 2 -3.061 20.966 12.197 0.00 4.39
ATOM 3104 POL STP 2 -1.101 19.237 14.031 0.00 4.68
ATOM 9003 POL STP 2 -0.945 19.174 14.099 0.00 4.70
ATOM 9003 POL STP 2 -0.994 19.305 14.098 0.00 4.68
ATOM 3105 POL STP 2 -2.133 18.733 13.649 0.00 4.63
ATOM 3105 POL STP 2 -2.271 18.757 13.746 0.00 4.49
ATOM 4245 POL STP 2 -3.461 20.520 11.144 0.00 4.30
ATOM 3093 APOL STP 2 -4.393 21.789 12.331 0.00 3.86
ATOM 3105 POL STP 2 -4.368 21.701 12.594 0.00 3.75
ATOM 4245 POL STP 2 -4.063 21.872 11.911 0.00 4.26
ATOM 4243 POL STP 2 -3.876 21.794 12.069 0.00 4.28
ATOM 1798 APOL STP 2 -6.031 23.581 9.007 0.00 4.52
ATOM 1985 APOL STP 2 -6.377 23.771 8.538 0.00 4.64
ATOM 4245 POL STP 2 -5.686 23.566 9.456 0.00 4.45
ATOM 4245 POL STP 2 -5.533 24.996 9.498 0.00 4.48
ATOM 4245 POL STP 2 -5.379 25.327 9.809 0.00 4.47
ATOM 1997 POL STP 2 -6.025 27.195 9.145 0.00 4.11
ATOM 2689 APOL STP 2 -6.072 27.202 9.328 0.00 3.99
ATOM 2690 APOL STP 2 -5.973 27.095 9.186 0.00 4.15
ATOM 5881 APOL STP 2 -5.511 26.626 9.598 0.00 4.28
ATOM 2690 APOL STP 2 -5.735 26.427 8.510 0.00 4.79
ATOM 2690 APOL STP 2 -6.070 25.945 8.309 0.00 4.76
ATOM 2690 POL STP 2 -5.333 25.506 9.848 0.00 4.50
ATOM 4245 POL STP 2 -5.337 25.486 9.842 0.00 4.50
ATOM 5874 APOL STP 2 -5.310 25.536 9.877 0.00 4.50
ATOM 2690 APOL STP 2 -5.615 25.697 9.131 0.00 4.59
ATOM 4245 POL STP 2 -5.529 25.016 9.498 0.00 4.49
ATOM 5881 APOL STP 2 -5.616 26.151 8.852 0.00 4.67
ATOM 5881 APOL STP 2 -5.721 26.420 8.534 0.00 4.78
ATOM 5874 POL STP 2 -5.309 25.535 9.879 0.00 4.50
ATOM 5884 APOL STP 2 -5.183 26.256 10.856 0.00 4.13
ATOM 3109 POL STP 2 -4.730 26.040 11.901 0.00 3.92
ATOM 5884 POL STP 2 -4.921 26.149 11.313 0.00 4.05
ATOM 4243 POL STP 2 -4.514 25.225 11.342 0.00 4.15
ATOM 5889 POL STP 2 -4.503 26.310 12.493 0.00 3.71
ATOM 5874 POL STP 2 -4.577 25.299 11.214 0.00 4.17
ATOM 5884 APOL STP 2 -5.206 26.344 10.807 0.00 4.11
ATOM 5884 APOL STP 2 -4.882 26.528 11.327 0.00 3.88
ATOM 5885 APOL STP 2 -4.510 27.067 12.277 0.00 3.45
ATOM 7524 APOL STP 2 -4.385 27.270 12.270 0.00 3.30
ATOM 5891 APOL STP 2 -4.757 26.632 13.758 0.00 3.13
ATOM 9003 POL STP 2 -0.928 19.136 14.108 0.00 4.70
ATOM 9003 POL STP 2 -0.816 21.595 15.539 0.00 3.48
ATOM 9003 POL STP 2 -0.510 21.769 16.053 0.00 3.10
ATOM 9009 POL STP 2 -0.940 20.105 15.371 0.00 3.83
ATOM 9009 POL STP 2 -0.721 19.798 15.752 0.00 3.66
ATOM 5126 POL STP 2 -2.560 20.593 8.241 0.00 3.54
ATOM 5126 POL STP 2 -2.452 20.636 8.605 0.00 3.37
ATOM 9037 POL STP 2 -1.775 24.004 17.312 0.00 3.06
ATOM 9075 POL STP 2 -1.789 23.996 17.333 0.00 3.04
ATOM 9078 APOL STP 2 -1.771 24.005 17.322 0.00 3.05
ATOM 9037 POL STP 2 -1.736 23.869 16.878 0.00 3.20
ATOM 9043 POL STP 2 -1.232 23.489 16.312 0.00 3.36
ATOM 5897 APOL STP 2 -4.821 26.982 16.727 0.00 3.09
ATOM 7553 POL STP 2 -4.708 27.003 16.678 0.00 3.13
ATOM 5898 APOL STP 2 -4.742 26.993 16.722 0.00 3.10
ATOM 7553 POL STP 2 -4.708 27.002 16.682 0.00 3.13
ATOM 5892 POL STP 2 -4.534 26.679 16.019 0.00 3.16
ATOM 7553 POL STP 2 -4.495 26.923 16.391 0.00 3.18
ATOM 7553 POL STP 2 -3.028 26.044 16.238 0.00 3.06
ATOM 9036 APOL STP 2 -2.456 25.671 16.136 0.00 3.28
ATOM 9036 APOL STP 2 -2.446 25.742 16.183 0.00 3.24
ATOM 4242 POL STP 2 -1.135 22.355 13.361 0.00 4.29
ATOM 9001 POL STP 2 -0.830 21.221 13.825 0.00 4.25
ATOM 7540 POL STP 2 -1.450 23.703 13.576 0.00 4.29
ATOM 4241 POL STP 2 1.130 23.510 12.268 0.00 3.81
ATOM 7477 POL STP 2 1.358 23.521 11.619 0.00 3.50
ATOM 4241 POL STP 2 0.217 24.366 12.764 0.00 3.82
ATOM 7541 POL STP 2 0.300 24.548 12.879 0.00 3.74
ATOM 7540 POL STP 2 -0.472 24.183 13.103 0.00 3.92
ATOM 4242 POL STP 2 -2.111 24.043 13.388 0.00 4.20
ATOM 7540 POL STP 2 -2.029 24.403 13.876 0.00 4.13
ATOM 7540 POL STP 2 -1.653 23.944 13.554 0.00 4.29
ATOM 7540 POL STP 2 -2.379 24.859 15.119 0.00 3.68
ATOM 7540 POL STP 2 -2.401 24.927 15.128 0.00 3.68
ATOM 9037 POL STP 2 -1.966 24.393 15.994 0.00 3.37
ATOM 7540 POL STP 2 -2.097 24.575 13.964 0.00 4.06
ATOM 9036 POL STP 2 -2.382 25.460 15.893 0.00 3.37
ATOM 7540 POL STP 2 -1.744 25.066 13.970 0.00 3.62
ATOM 7541 POL STP 2 0.978 24.832 13.076 0.00 3.39
ATOM 7542 POL STP 2 1.060 25.258 13.140 0.00 3.19
ATOM 7542 POL STP 2 0.643 25.583 13.070 0.00 3.19
ATOM 9043 POL STP 2 -1.252 23.546 16.200 0.00 3.37
ATOM 5123 POL STP 3 3.386 17.991 12.740 0.00 4.70
ATOM 9003 POL STP 3 3.211 17.997 13.032 0.00 4.78
ATOM 9003 POL STP 3 3.062 17.707 13.207 0.00 4.86
ATOM 8747 POL STP 3 3.735 23.781 11.952 0.00 3.55
ATOM 8747 POL STP 3 3.786 23.789 11.989 0.00 3.52
ATOM 7505 POL STP 3 2.925 23.058 12.050 0.00 4.00
ATOM 7505 POL STP 3 3.154 23.014 11.893 0.00 4.03
ATOM 7505 POL STP 3 2.928 23.081 12.064 0.00 3.99
ATOM 8999 POL STP 3 2.964 21.742 12.664 0.00 3.79
ATOM 7505 POL STP 3 3.569 23.375 11.919 0.00 3.83
ATOM 8752 POL STP 3 3.469 23.052 11.746 0.00 4.03
ATOM 8756 POL STP 3 3.649 22.670 11.678 0.00 4.07
ATOM 8747 POL STP 3 3.637 23.518 11.927 0.00 3.73
ATOM 8752 POL STP 3 3.563 23.315 11.880 0.00 3.86
ATOM 7049 POL STP 3 4.280 21.671 11.670 0.00 4.18
ATOM 7504 POL STP 3 4.261 21.692 11.682 0.00 4.18
ATOM 8756 POL STP 3 4.062 22.113 11.584 0.00 4.11
ATOM 5864 POL STP 3 6.339 21.271 12.064 0.00 3.46
ATOM 5864 APOL STP 3 6.257 20.550 11.986 0.00 3.87
ATOM 7049 POL STP 3 4.726 21.508 11.678 0.00 4.03
ATOM 5864 POL STP 3 6.968 20.212 13.403 0.00 3.13
ATOM 3743 POL STP 3 5.117 19.444 10.972 0.00 4.72
ATOM 5123 POL STP 3 4.874 19.063 11.087 0.00 4.63
ATOM 5864 POL STP 3 4.967 19.969 11.615 0.00 4.68
ATOM 7047 POL STP 3 5.113 19.453 10.965 0.00 4.71
ATOM 7047 POL STP 3 5.381 19.149 10.607 0.00 4.72
ATOM 8999 POL STP 3 4.217 19.572 12.556 0.00 4.55
ATOM 7049 POL STP 3 4.703 20.698 11.607 0.00 4.39
ATOM 5864 APOL STP 3 5.892 20.191 11.865 0.00 4.18
ATOM 3856 APOL STP 3 8.324 17.842 6.896 0.00 3.47
ATOM 3856 APOL STP 3 8.797 17.633 8.498 0.00 4.70
ATOM 2747 POL STP 3 12.191 18.093 8.857 0.00 3.90
ATOM 2810 POL STP 3 12.132 18.071 8.829 0.00 3.92
ATOM 2747 POL STP 3 13.548 17.749 9.694 0.00 3.16
ATOM 2802 POL STP 3 12.184 18.090 8.813 0.00 3.90
ATOM 3709 POL STP 3 12.678 18.501 9.360 0.00 3.64
ATOM 2747 APOL STP 3 14.076 18.187 10.238 0.00 3.15
ATOM 2747 APOL STP 3 14.063 18.347 10.289 0.00 3.19
ATOM 3709 APOL STP 3 14.380 18.812 11.561 0.00 3.05
ATOM 3709 APOL STP 3 13.368 18.600 9.890 0.00 3.37
ATOM 2662 POL STP 3 11.702 17.562 8.712 0.00 3.94
ATOM 2810 POL STP 3 11.683 17.630 8.685 0.00 3.98
ATOM 2805 POL STP 3 11.632 17.561 8.650 0.00 3.98
ATOM 2802 POL STP 3 11.379 16.582 7.808 0.00 3.76
ATOM 2665 POL STP 3 9.423 14.753 7.929 0.00 4.30
ATOM 2665 POL STP 3 8.940 15.177 8.354 0.00 4.61
ATOM 2771 POL STP 3 10.087 14.216 7.872 0.00 3.74
ATOM 2665 POL STP 3 10.176 15.289 7.735 0.00 3.92
ATOM 2802 POL STP 3 10.935 16.601 7.840 0.00 3.97
ATOM 2805 POL STP 3 10.563 16.991 8.192 0.00 4.25
ATOM 3856 POL STP 3 10.300 17.357 8.251 0.00 4.33
ATOM 2808 POL STP 3 11.178 18.092 8.717 0.00 4.11
ATOM 5048 POL STP 3 11.116 18.423 9.140 0.00 3.93
ATOM 2810 POL STP 3 11.544 18.052 8.795 0.00 4.05
ATOM 3856 POL STP 3 10.301 17.716 8.373 0.00 4.33
ATOM 3710 APOL STP 3 11.413 18.378 9.186 0.00 3.88
ATOM 3709 APOL STP 3 14.669 19.061 12.069 0.00 3.07
ATOM 3709 APOL STP 3 14.580 18.880 12.235 0.00 3.11
ATOM 5052 APOL STP 3 14.590 18.860 12.253 0.00 3.10
ATOM 5050 APOL STP 3 14.577 18.880 12.246 0.00 3.11
ATOM 3709 POL STP 3 13.105 18.888 9.510 0.00 3.38
ATOM 5047 APOL STP 3 11.346 18.423 9.872 0.00 3.37
ATOM 5048 APOL STP 3 11.164 18.434 9.172 0.00 3.91
ATOM 3856 APOL STP 3 8.816 17.649 8.501 0.00 4.69
ATOM 5048 APOL STP 3 8.628 17.705 8.597 0.00 4.73
ATOM 5047 APOL STP 3 10.659 19.678 9.669 0.00 3.08
ATOM 5048 POL STP 3 11.111 18.549 9.197 0.00 3.83
ATOM 2718 POL STP 3 6.944 17.058 8.756 0.00 5.54
ATOM 3732 POL STP 3 6.559 16.965 8.688 0.00 5.68
ATOM 5049 APOL STP 3 7.022 17.187 8.810 0.00 5.47
ATOM 5126 POL STP 3 6.461 16.985 8.465 0.00 5.56
ATOM 5128 POL STP 3 6.555 17.167 8.761 0.00 5.60
ATOM 5048 APOL STP 3 7.603 18.519 8.876 0.00 4.62
ATOM 5128 APOL STP 3 6.712 18.006 8.966 0.00 5.21
ATOM 5128 POL STP 3 6.650 17.599 8.926 0.00 5.43
ATOM 5126 POL STP 3 6.166 17.191 7.109 0.00 4.80
ATOM 7049 POL STP 3 6.712 18.143 8.893 0.00 5.09
ATOM 5128 POL STP 3 6.373 18.090 9.296 0.00 5.19
ATOM 7047 POL STP 3 6.283 18.133 9.359 0.00 5.16
ATOM 7047 POL STP 3 6.366 18.094 9.301 0.00 5.18
ATOM 7047 POL STP 3 5.563 19.096 9.385 0.00 4.33
ATOM 7047 APOL STP 3 5.232 19.488 9.715 0.00 4.14
ATOM 7047 POL STP 3 4.995 19.636 10.809 0.00 4.53
ATOM 8743 POL STP 3 4.886 22.030 11.549 0.00 3.66
ATOM 8756 POL STP 3 3.840 22.408 11.658 0.00 4.08
ATOM 8999 POL STP 3 3.852 20.583 12.543 0.00 4.15
ATOM 7477 POL STP 3 3.958 23.050 10.263 0.00 3.14
ATOM 8752 POL STP 3 3.928 23.741 10.290 0.00 3.22
ATOM 8752 POL STP 3 3.910 22.775 11.069 0.00 3.71
ATOM 8752 POL STP 3 3.880 23.983 10.200 0.00 3.19
ATOM 8756 POL STP 3 4.031 22.164 11.546 0.00 4.08
ATOM 8756 POL STP 3 3.765 22.534 11.549 0.00 4.04
ATOM 1797 POL STP 4 -7.790 23.210 6.390 0.00 5.85
ATOM 1986 POL STP 4 -7.783 23.293 6.414 0.00 5.84
ATOM 1997 POL STP 4 -6.575 27.561 5.890 0.00 5.81
ATOM 1997 POL STP 4 -6.441 27.334 6.123 0.00 5.71
ATOM 1997 POL STP 4 -4.653 27.506 6.796 0.00 4.52
ATOM 2009 POL STP 4 -3.687 27.316 6.926 0.00 3.85
ATOM 5884 POL STP 4 -4.537 27.412 7.068 0.00 4.37
ATOM 2008 POL STP 4 -2.780 27.280 6.933 0.00 3.33
ATOM 5884 APOL STP 4 -3.931 27.312 7.081 0.00 3.96
ATOM 2583 POL STP 4 -4.325 30.911 5.120 0.00 4.88
ATOM 3001 POL STP 4 -4.333 31.273 5.427 0.00 4.44
ATOM 1997 POL STP 4 -4.953 30.318 4.521 0.00 5.65
ATOM 2583 POL STP 4 -4.615 30.474 4.386 0.00 5.55
ATOM 2334 POL STP 4 -4.694 30.575 4.841 0.00 5.28
ATOM 2583 POL STP 4 -4.453 30.770 5.003 0.00 5.05
ATOM 2583 POL STP 4 -3.979 31.016 5.892 0.00 4.19
ATOM 2994 POL STP 4 -5.042 30.456 4.747 0.00 5.45
ATOM 5562 POL STP 4 -3.254 31.272 7.075 0.00 3.11
ATOM 5562 POL STP 4 -3.446 31.367 6.770 0.00 3.40
ATOM 2861 POL STP 4 -6.155 30.263 5.243 0.00 5.36
ATOM 3003 APOL STP 4 -6.174 30.376 5.360 0.00 5.21
ATOM 2996 POL STP 4 -6.155 30.246 5.168 0.00 5.43
ATOM 3003 APOL STP 4 -6.267 30.835 5.940 0.00 4.53
ATOM 5563 POL STP 4 -3.469 31.446 6.576 0.00 3.51
ATOM 5563 POL STP 4 -2.578 31.941 5.821 0.00 3.33
ATOM 2858 POL STP 4 -6.714 29.501 8.709 0.00 3.37
ATOM 2858 APOL STP 4 -6.697 29.550 8.732 0.00 3.33
ATOM 4046 APOL STP 4 -0.201 36.440 3.641 0.00 3.76
ATOM 4163 APOL STP 4 -0.181 36.362 3.546 0.00 3.83
ATOM 3304 APOL STP 4 -0.308 36.510 3.465 0.00 3.72
ATOM 4163 APOL STP 4 -0.218 36.352 3.418 0.00 3.84
ATOM 4046 APOL STP 4 -0.279 36.590 3.709 0.00 3.64
ATOM 4044 APOL STP 4 -0.378 36.948 3.896 0.00 3.36
ATOM 4163 APOL STP 4 0.056 36.510 3.757 0.00 3.64
ATOM 7246 APOL STP 4 1.310 36.863 4.778 0.00 3.00
ATOM 7387 APOL STP 4 -0.438 35.996 2.767 0.00 4.04
ATOM 4309 APOL STP 4 0.367 36.841 3.010 0.00 3.28
ATOM 7382 APOL STP 4 -0.248 36.051 3.430 0.00 3.88
ATOM 3305 APOL STP 4 -2.255 36.046 0.844 0.00 4.45
ATOM 3305 APOL STP 4 -1.464 36.110 1.559 0.00 4.15
ATOM 2503 APOL STP 4 -2.348 36.564 0.388 0.00 4.46
ATOM 3305 APOL STP 4 -2.368 36.462 0.522 0.00 4.50
ATOM 3299 APOL STP 4 -2.549 36.583 0.349 0.00 4.57
ATOM 4175 APOL STP 4 -0.598 35.863 2.423 0.00 4.16
ATOM 7387 APOL STP 4 -0.591 35.843 2.434 0.00 4.16
ATOM 7387 APOL STP 4 -0.572 35.869 2.464 0.00 4.15
ATOM 4308 APOL STP 4 -0.507 36.083 2.161 0.00 3.91
ATOM 4309 APOL STP 4 -0.416 35.975 2.571 0.00 4.04
ATOM 7387 APOL STP 4 -0.428 35.963 2.570 0.00 4.05
ATOM 7387 POL STP 4 -0.212 35.704 2.272 0.00 3.81
ATOM 7387 POL STP 4 -0.219 35.900 2.496 0.00 3.86
ATOM 7348 APOL STP 4 1.229 31.528 1.147 0.00 3.01
ATOM 7387 POL STP 4 1.131 32.038 1.233 0.00 3.38
ATOM 2966 POL STP 4 -1.502 33.639 3.841 0.00 4.22
ATOM 5695 POL STP 4 -2.293 32.393 3.059 0.00 5.24
ATOM 7382 POL STP 4 -1.385 33.546 3.562 0.00 4.43
ATOM 5695 POL STP 4 -2.511 32.247 3.013 0.00 5.33
ATOM 5696 POL STP 4 -2.917 31.675 3.265 0.00 5.41
ATOM 7382 POL STP 4 -1.936 32.665 2.999 0.00 5.13
ATOM 5696 POL STP 4 -2.647 31.834 3.347 0.00 5.24
ATOM 5696 POL STP 4 -3.406 31.223 3.162 0.00 5.68
ATOM 7382 POL STP 4 -2.077 32.731 2.305 0.00 5.33
ATOM 7382 APOL STP 4 -1.492 34.117 2.052 0.00 4.68
ATOM 7386 POL STP 4 -0.618 32.428 1.571 0.00 4.30
ATOM 7376 APOL STP 4 1.168 32.791 0.404 0.00 3.14
ATOM 7383 POL STP 4 0.809 32.746 0.870 0.00 3.49
ATOM 7374 APOL STP 4 1.149 32.056 1.193 0.00 3.36
ATOM 7376 APOL STP 4 0.904 32.593 0.700 0.00 3.41
ATOM 7387 POL STP 4 1.136 32.051 1.220 0.00 3.38
ATOM 7386 POL STP 4 0.764 32.601 0.888 0.00 3.55
ATOM 7387 POL STP 4 1.218 32.016 1.270 0.00 3.32
ATOM 4064 POL STP 5 1.463 31.296 11.845 0.00 3.25
ATOM 4974 POL STP 5 1.817 30.597 12.083 0.00 3.07
ATOM 4064 POL STP 5 1.974 31.009 11.892 0.00 3.25
ATOM 5563 POL STP 5 1.074 31.507 11.703 0.00 3.26
ATOM 5563 POL STP 5 1.001 31.905 11.917 0.00 3.30
ATOM 4974 APOL STP 5 1.824 30.593 12.083 0.00 3.07
ATOM 5594 APOL STP 5 2.077 31.046 11.932 0.00 3.22
ATOM 4974 POL STP 5 1.799 30.483 12.103 0.00 3.02
ATOM 9893 POL STP 5 0.355 32.503 12.339 0.00 3.27
ATOM 9893 POL STP 5 0.923 32.326 12.033 0.00 3.34
ATOM 5563 POL STP 5 0.882 31.389 11.681 0.00 3.13
ATOM 7247 APOL STP 5 2.230 31.021 12.048 0.00 3.15
ATOM 7250 POL STP 5 2.201 31.669 12.169 0.00 3.07
ATOM 8820 POL STP 5 2.209 32.007 12.282 0.00 3.05
ATOM 9893 APOL STP 5 1.569 32.222 12.176 0.00 3.13
ATOM 9893 APOL STP 5 -0.199 32.752 13.033 0.00 3.11
ATOM 6873 POL STP 5 -0.753 32.551 12.736 0.00 3.06
ATOM 6874 POL STP 5 -0.536 32.679 12.597 0.00 3.22
ATOM 9893 POL STP 5 -0.244 32.812 12.608 0.00 3.33
ATOM 6874 POL STP 5 -0.866 32.691 12.526 0.00 3.09
ATOM 9893 APOL STP 5 -0.274 33.133 12.488 0.00 3.29
ATOM 8819 APOL STP 5 0.728 34.449 11.234 0.00 3.14
ATOM 8820 POL STP 5 0.583 34.051 11.346 0.00 3.23
ATOM 8819 APOL STP 5 0.814 34.392 11.185 0.00 3.12
ATOM 8820 POL STP 5 0.594 34.043 11.340 0.00 3.23
ATOM 9893 POL STP 5 0.214 33.948 11.805 0.00 3.27
ATOM 9893 POL STP 5 0.810 32.921 11.850 0.00 3.22
ATOM 9893 POL STP 5 -0.151 33.858 12.090 0.00 3.29
ATOM 9356 POL STP 5 -0.260 35.737 12.410 0.00 3.11
ATOM 9373 POL STP 5 -0.097 35.797 12.421 0.00 3.21
ATOM 9369 APOL STP 5 -0.097 35.730 12.452 0.00 3.23
ATOM 9893 APOL STP 5 -0.057 35.673 12.452 0.00 3.25
ATOM 7232 POL STP 5 0.096 36.411 11.978 0.00 3.12
ATOM 9373 POL STP 5 0.111 36.370 12.018 0.00 3.14
ATOM 9371 APOL STP 5 0.114 36.414 12.010 0.00 3.13
ATOM 10131 APOL STP 5 0.188 36.604 11.987 0.00 3.05
ATOM 9373 APOL STP 5 0.260 35.936 12.124 0.00 3.22
ATOM 9893 APOL STP 5 0.010 35.691 12.400 0.00 3.25
ATOM 10132 APOL STP 5 0.609 36.120 12.148 0.00 3.00
ATOM 1825 POL STP 6 -14.855 38.798 20.573 0.00 5.35
ATOM 2128 POL STP 6 -14.943 38.848 20.570 0.00 5.40
ATOM 2128 POL STP 6 -14.814 38.827 20.550 0.00 5.33
ATOM 2128 POL STP 6 -15.758 39.298 20.604 0.00 5.92
ATOM 2128 POL STP 6 -16.534 38.869 20.284 0.00 5.96
ATOM 2128 POL STP 6 -17.547 37.627 17.244 0.00 4.84
ATOM 4489 POL STP 6 -17.413 37.555 17.108 0.00 4.67
ATOM 4490 POL STP 6 -17.283 37.656 16.905 0.00 4.50
ATOM 2061 APOL STP 6 -16.652 34.104 18.955 0.00 4.84
ATOM 2275 APOL STP 6 -16.542 33.998 18.793 0.00 4.72
ATOM 2062 APOL STP 6 -16.880 34.257 19.005 0.00 4.98
ATOM 2062 APOL STP 6 -16.796 34.373 19.070 0.00 4.91
ATOM 2275 APOL STP 6 -16.895 34.265 19.003 0.00 4.99
ATOM 2178 APOL STP 6 -17.097 31.744 21.676 0.00 3.27
ATOM 2178 APOL STP 6 -17.150 31.766 21.423 0.00 3.45
ATOM 4756 POL STP 6 -16.949 31.622 21.888 0.00 3.04
ATOM 2275 POL STP 6 -17.153 31.797 21.279 0.00 3.53
ATOM 4753 POL STP 6 -17.133 31.748 21.412 0.00 3.44
ATOM 2275 POL STP 6 -16.326 32.112 20.572 0.00 3.45
ATOM 2275 POL STP 6 -16.694 32.481 20.231 0.00 3.87
ATOM 2275 POL STP 6 -16.689 32.295 20.559 0.00 3.71
ATOM 2275 APOL STP 6 -16.779 32.492 20.285 0.00 3.90
ATOM 1918 APOL STP 6 -19.001 32.873 20.586 0.00 4.74
ATOM 2275 APOL STP 6 -17.708 32.186 20.755 0.00 4.01
ATOM 4753 POL STP 6 -17.114 31.742 21.317 0.00 3.48
ATOM 2277 POL STP 6 -17.940 31.022 20.551 0.00 3.18
ATOM 2836 POL STP 6 -15.628 32.477 17.907 0.00 3.44
ATOM 3920 POL STP 6 -15.292 32.448 17.460 0.00 3.47
ATOM 2462 POL STP 6 -13.900 35.698 19.945 0.00 3.70
ATOM 2462 APOL STP 6 -14.065 35.359 19.827 0.00 3.68
ATOM 2462 POL STP 6 -14.082 34.173 19.252 0.00 3.60
ATOM 3254 POL STP 6 -13.587 34.010 19.028 0.00 3.40
ATOM 3253 POL STP 6 -12.412 34.778 19.060 0.00 3.05
ATOM 3244 APOL STP 6 -15.539 33.217 17.616 0.00 3.97
ATOM 3254 POL STP 6 -14.395 33.304 17.839 0.00 3.39
ATOM 3920 POL STP 6 -15.312 32.939 17.373 0.00 3.81
ATOM 4492 APOL STP 6 -16.196 33.678 16.923 0.00 3.97
ATOM 3920 POL STP 6 -14.523 32.693 17.229 0.00 3.41
ATOM 4492 POL STP 6 -15.794 33.093 16.115 0.00 3.62
ATOM 3269 POL STP 6 -17.617 32.955 15.240 0.00 3.27
ATOM 4492 POL STP 6 -16.751 33.506 15.935 0.00 3.69
ATOM 4492 POL STP 6 -15.977 32.972 15.652 0.00 3.51
ATOM 4494 POL STP 6 -14.862 32.756 14.592 0.00 3.02
ATOM 4493 POL STP 6 -14.800 32.788 14.714 0.00 3.01
ATOM 4492 POL STP 6 -17.796 34.992 16.917 0.00 4.46
ATOM 4492 POL STP 6 -17.739 34.563 17.104 0.00 4.64
ATOM 4492 POL STP 6 -18.281 35.438 17.957 0.00 5.50
ATOM 4492 POL STP 6 -18.211 35.201 17.949 0.00 5.46
ATOM 2178 APOL STP 6 -18.230 32.061 23.193 0.00 3.16
ATOM 2178 APOL STP 6 -18.692 32.206 23.047 0.00 3.52
ATOM 3261 POL STP 6 -16.497 38.151 15.110 0.00 3.16
ATOM 4490 POL STP 6 -16.379 37.957 15.359 0.00 3.25
ATOM 4490 POL STP 6 -15.911 37.899 15.496 0.00 3.04
ATOM 2197 POL STP 7 22.490 21.075 17.519 0.00 3.42
ATOM 3459 POL STP 7 22.825 20.970 17.432 0.00 3.50
ATOM 3437 POL STP 7 22.271 21.237 17.793 0.00 3.46
ATOM 3709 POL STP 7 21.425 21.180 18.336 0.00 3.21
ATOM 3459 APOL STP 7 23.255 21.009 17.720 0.00 3.73
ATOM 3467 APOL STP 7 24.513 20.162 17.708 0.00 4.09
ATOM 3467 APOL STP 7 23.853 19.428 16.668 0.00 3.41
ATOM 2707 POL STP 7 18.678 18.135 23.831 0.00 5.92
ATOM 6386 POL STP 7 18.529 18.866 23.764 0.00 5.42
ATOM 3728 POL STP 7 18.350 18.206 23.394 0.00 5.48
ATOM 2707 APOL STP 7 18.736 18.148 22.226 0.00 4.82
ATOM 3706 APOL STP 7 18.993 18.535 21.889 0.00 4.43
ATOM 3728 POL STP 7 18.515 18.197 21.838 0.00 4.49
ATOM 3728 POL STP 7 18.336 18.612 20.859 0.00 3.61
ATOM 5120 POL STP 7 18.115 18.201 20.991 0.00 3.83
ATOM 5121 POL STP 7 18.151 18.746 20.276 0.00 3.18
ATOM 6955 POL STP 7 18.154 17.773 20.333 0.00 3.29
ATOM 3705 POL STP 7 21.353 20.197 23.167 0.00 5.62
ATOM 3705 POL STP 7 20.115 19.151 23.409 0.00 5.61
ATOM 6388 POL STP 7 21.159 20.326 23.162 0.00 5.49
ATOM 2588 APOL STP 7 22.692 21.128 22.761 0.00 5.93
ATOM 3705 POL STP 7 22.679 21.544 21.724 0.00 5.39
ATOM 3705 POL STP 7 22.370 21.102 22.729 0.00 5.81
ATOM 6388 POL STP 7 20.125 19.241 23.395 0.00 5.56
ATOM 3431 APOL STP 7 20.977 21.952 22.974 0.00 4.69
ATOM 3705 POL STP 7 21.934 21.251 22.759 0.00 5.52
ATOM 6388 APOL STP 7 20.923 21.919 22.986 0.00 4.67
ATOM 4589 APOL STP 7 19.724 23.035 22.991 0.00 3.63
ATOM 6388 APOL STP 7 21.739 21.217 22.801 0.00 5.43
ATOM 3709 POL STP 7 22.984 22.100 20.114 0.00 5.00
ATOM 3708 POL STP 7 22.682 21.949 19.627 0.00 4.56
ATOM 3708 POL STP 7 22.671 22.045 19.684 0.00 4.58
ATOM 3708 POL STP 7 22.295 22.588 20.109 0.00 4.44
ATOM 3708 POL STP 7 22.610 22.430 20.179 0.00 4.72
ATOM 3709 POL STP 7 22.934 22.158 20.095 0.00 4.95
ATOM 6385 APOL STP 7 19.553 22.995 23.019 0.00 3.59
ATOM 6388 APOL STP 7 19.695 21.466 23.512 0.00 4.28
ATOM 6955 POL STP 7 18.895 17.099 20.750 0.00 3.61
ATOM 3429 APOL STP 7 22.202 23.461 23.663 0.00 4.23
ATOM 8073 APOL STP 7 22.202 23.461 23.664 0.00 4.23
ATOM 8074 APOL STP 7 22.202 23.462 23.663 0.00 4.23
ATOM 3431 APOL STP 7 21.908 23.453 23.640 0.00 4.08
ATOM 8074 POL STP 7 22.114 24.018 23.397 0.00 3.68
ATOM 8074 POL STP 7 22.114 23.684 23.662 0.00 4.04
ATOM 3175 APOL STP 7 22.162 25.205 19.053 0.00 3.25
ATOM 3754 APOL STP 7 22.318 25.318 18.887 0.00 3.27
ATOM 3754 APOL STP 7 22.897 24.100 19.117 0.00 3.71
ATOM 5214 APOL STP 7 22.832 25.985 18.449 0.00 3.26
ATOM 5216 POL STP 7 24.253 25.668 18.032 0.00 3.76
ATOM 5216 POL STP 7 24.402 25.716 17.976 0.00 3.83
ATOM 9405 POL STP 7 22.539 25.438 25.020 0.00 3.02
ATOM 9405 POL STP 7 22.542 25.436 25.021 0.00 3.03
ATOM 9408 APOL STP 7 23.510 24.632 25.819 0.00 4.09
ATOM 4728 APOL STP 8 -8.890 27.594 23.818 0.00 3.01
ATOM 6556 APOL STP 8 -8.949 27.530 23.919 0.00 3.07
ATOM 6556 APOL STP 8 -8.927 27.281 23.911 0.00 3.10
ATOM 6557 POL STP 8 -9.272 26.396 23.771 0.00 3.07
ATOM 6559 APOL STP 8 -9.391 26.315 23.735 0.00 3.03
ATOM 6556 APOL STP 8 -8.572 27.685 25.876 0.00 3.10
ATOM 6556 POL STP 8 -8.486 26.942 25.947 0.00 3.24
ATOM 2667 POL STP 8 -8.240 23.492 28.770 0.00 5.13
ATOM 9281 POL STP 8 -8.081 23.640 29.041 0.00 5.29
ATOM 2667 POL STP 8 -9.242 22.520 28.041 0.00 4.59
ATOM 2667 POL STP 8 -7.962 22.649 27.641 0.00 4.11
ATOM 2667 POL STP 8 -8.199 23.862 28.669 0.00 5.05
ATOM 4183 POL STP 8 -6.987 22.211 27.350 0.00 3.48
ATOM 2667 POL STP 8 -8.837 22.390 27.710 0.00 4.24
ATOM 2667 POL STP 8 -9.355 22.485 27.930 0.00 4.51
ATOM 2667 APOL STP 8 -8.761 22.202 27.179 0.00 3.78
ATOM 9289 POL STP 8 -8.112 23.892 28.845 0.00 5.16
ATOM 3552 POL STP 8 -8.122 24.282 28.442 0.00 4.88
ATOM 9289 POL STP 8 -8.109 24.250 28.503 0.00 4.92
ATOM 4703 POL STP 8 -7.964 24.577 27.900 0.00 4.42
ATOM 4701 POL STP 8 -8.398 25.034 27.581 0.00 4.24
ATOM 9279 POL STP 8 -7.020 22.876 28.306 0.00 4.20
ATOM 4701 POL STP 8 -8.510 25.172 27.355 0.00 4.09
ATOM 3576 POL STP 8 -8.724 26.050 27.378 0.00 3.74
ATOM 6557 POL STP 8 -8.762 26.203 27.313 0.00 3.68
ATOM 4701 POL STP 8 -8.491 25.300 27.368 0.00 4.08
ATOM 6557 POL STP 8 -8.851 25.650 26.247 0.00 3.44
ATOM 6556 POL STP 8 -8.597 25.880 26.884 0.00 3.74
ATOM 9279 POL STP 8 -7.886 24.597 27.869 0.00 4.36
ATOM 9279 POL STP 8 -6.901 23.249 29.225 0.00 4.79
ATOM 9281 POL STP 8 -7.403 23.707 29.782 0.00 5.47
ATOM 3552 POL STP 8 -8.019 24.109 29.468 0.00 5.36
ATOM 3575 POL STP 8 -7.880 23.946 30.086 0.00 5.73
ATOM 9289 POL STP 8 -7.992 23.979 29.191 0.00 5.33
ATOM 3575 POL STP 8 -7.853 23.835 29.884 0.00 5.70
ATOM 3575 POL STP 8 -8.188 23.496 29.995 0.00 5.54
ATOM 9281 POL STP 8 -7.876 23.822 29.620 0.00 5.60
ATOM 9281 POL STP 8 -7.609 23.809 29.825 0.00 5.61
ATOM 3572 POL STP 8 -6.726 24.374 30.808 0.00 5.54
ATOM 9281 POL STP 8 -5.446 24.496 29.697 0.00 4.66
ATOM 9281 POL STP 8 -7.375 23.849 29.888 0.00 5.54
ATOM 6137 POL STP 8 -4.508 24.388 29.485 0.00 4.13
ATOM 9281 POL STP 8 -5.138 24.479 29.570 0.00 4.49
ATOM 6137 APOL STP 8 -3.539 24.720 29.333 0.00 3.44
ATOM 9279 POL STP 8 -4.538 24.227 29.143 0.00 4.00
ATOM 9278 POL STP 8 -4.312 22.904 27.988 0.00 3.08
ATOM 9279 POL STP 8 -4.351 23.851 28.769 0.00 3.63
ATOM 9279 POL STP 8 -4.153 24.182 28.675 0.00 3.55
ATOM 9281 POL STP 8 -5.284 24.593 29.585 0.00 4.54
ATOM 1825 POL STP 9 -10.803 40.105 19.981 0.00 4.32
ATOM 1837 POL STP 9 -10.422 40.436 19.948 0.00 4.20
ATOM 1823 POL STP 9 -11.453 41.148 19.741 0.00 4.79
ATOM 1825 POL STP 9 -10.975 40.160 19.958 0.00 4.40
ATOM 1837 APOL STP 9 -10.460 40.748 19.888 0.00 4.26
ATOM 1875 POL STP 9 -12.144 42.656 19.619 0.00 5.58
ATOM 2121 APOL STP 9 -11.685 41.241 19.661 0.00 4.91
ATOM 1709 POL STP 9 -10.324 39.349 21.478 0.00 3.04
ATOM 1825 POL STP 9 -10.745 39.834 20.399 0.00 3.97
ATOM 2104 POL STP 9 -10.377 39.711 19.853 0.00 3.96
ATOM 2121 POL STP 9 -11.503 40.191 19.789 0.00 4.58
ATOM 3330 POL STP 9 -10.493 39.097 21.325 0.00 3.19
ATOM 2108 APOL STP 9 -9.831 40.038 19.788 0.00 3.74
ATOM 2105 APOL STP 9 -9.184 40.238 19.456 0.00 3.32
ATOM 2121 POL STP 9 -12.107 41.775 19.550 0.00 5.25
ATOM 2121 APOL STP 9 -10.820 38.836 19.066 0.00 3.53
ATOM 1837 APOL STP 9 -9.123 40.236 19.435 0.00 3.29
ATOM 2105 APOL STP 9 -8.991 40.185 19.241 0.00 3.07
ATOM 2105 APOL STP 9 -9.124 40.236 19.435 0.00 3.29
ATOM 2554 APOL STP 9 -9.123 40.237 19.435 0.00 3.29
ATOM 2108 APOL STP 9 -9.168 39.662 19.748 0.00 3.26
ATOM 2553 APOL STP 9 -8.972 40.177 19.214 0.00 3.04
ATOM 2549 APOL STP 9 -8.983 40.181 19.229 0.00 3.06
ATOM 2128 POL STP 9 -12.352 40.101 19.680 0.00 4.81
ATOM 2128 POL STP 9 -12.558 40.464 19.616 0.00 4.96
ATOM 1831 POL STP 9 -7.332 43.023 19.715 0.00 3.09
ATOM 2558 POL STP 9 -7.312 42.766 19.423 0.00 3.06
ATOM 2105 APOL STP 9 -10.316 36.358 17.885 0.00 3.15
ATOM 6191 APOL STP 9 -10.394 36.118 17.924 0.00 3.09
ATOM 2121 APOL STP 9 -10.729 37.204 18.144 0.00 3.16
ATOM 2128 POL STP 9 -10.956 37.473 18.282 0.00 3.19
ATOM 2558 POL STP 9 -10.371 44.633 19.617 0.00 5.68
ATOM 2558 POL STP 9 -8.932 43.694 19.692 0.00 4.33
ATOM 2558 POL STP 9 -10.464 44.491 19.828 0.00 5.74
ATOM 2558 POL STP 9 -10.236 44.290 19.897 0.00 5.51
ATOM 2558 APOL STP 9 -10.300 43.773 19.863 0.00 5.23
ATOM 3516 APOL STP 10 0.347 32.369 31.959 0.00 3.86
ATOM 4676 APOL STP 10 0.723 32.640 30.688 0.00 3.60
ATOM 3519 POL STP 10 -1.244 32.489 32.441 0.00 4.99
ATOM 4674 APOL STP 10 -1.028 32.617 31.816 0.00 4.70
ATOM 8185 APOL STP 10 1.293 32.811 30.315 0.00 3.31
ATOM 10511 APOL STP 10 1.016 32.545 30.211 0.00 3.39
ATOM 10511 POL STP 10 1.276 32.650 30.084 0.00 3.29
ATOM 10517 POL STP 10 -0.090 32.116 29.710 0.00 3.50
ATOM 10517 POL STP 10 -0.151 32.095 29.515 0.00 3.45
ATOM 6114 POL STP 10 -1.237 30.486 32.779 0.00 4.00
ATOM 6117 POL STP 10 -0.902 29.933 32.733 0.00 3.54
ATOM 6117 POL STP 10 -0.834 30.421 32.400 0.00 3.60
ATOM 6117 POL STP 10 -0.740 30.481 32.298 0.00 3.54
ATOM 6520 APOL STP 10 -1.727 34.732 32.230 0.00 4.58
ATOM 8290 APOL STP 10 -1.762 34.666 32.216 0.00 4.63
ATOM 6520 APOL STP 10 -1.664 34.707 32.148 0.00 4.52
ATOM 8290 APOL STP 10 -1.734 34.675 32.195 0.00 4.60
ATOM 8308 POL STP 10 -1.011 35.154 31.277 0.00 3.42
ATOM 8290 APOL STP 10 -1.779 34.644 32.225 0.00 4.65
ATOM 8290 APOL STP 10 -2.981 33.805 31.853 0.00 5.22
ATOM 8290 POL STP 10 -3.018 34.036 31.484 0.00 4.87
ATOM 3521 APOL STP 10 -4.221 31.983 32.618 0.00 5.90
ATOM 6522 APOL STP 10 -3.095 32.775 31.914 0.00 5.45
ATOM 6522 APOL STP 10 -2.901 32.969 31.987 0.00 5.55
ATOM 8020 APOL STP 10 -2.792 33.361 30.536 0.00 4.42
ATOM 8290 POL STP 10 -2.928 33.830 31.322 0.00 4.82
ATOM 3554 APOL STP 10 -6.589 31.395 27.405 0.00 3.21
ATOM 6311 APOL STP 10 -6.578 31.406 27.381 0.00 3.20
ATOM 3579 POL STP 10 -9.196 29.395 27.889 0.00 3.70
ATOM 6559 APOL STP 10 -9.609 29.392 27.436 0.00 3.45
ATOM 6557 POL STP 10 -9.188 28.906 27.474 0.00 3.51
ATOM 6559 APOL STP 10 -10.338 29.901 27.338 0.00 3.36
ATOM 4690 APOL STP 10 -4.178 30.127 31.008 0.00 4.18
ATOM 4690 APOL STP 10 -5.092 30.159 31.385 0.00 4.77
ATOM 6241 APOL STP 10 -3.908 33.426 25.378 0.00 3.09
ATOM 8020 POL STP 10 -3.726 33.540 25.603 0.00 3.02
ATOM 6241 APOL STP 10 -3.858 33.366 25.395 0.00 3.13
ATOM 6241 APOL STP 10 -3.617 33.089 24.885 0.00 3.17
ATOM 8020 APOL STP 10 -3.670 33.445 25.608 0.00 3.08
ATOM 6241 APOL STP 10 -3.693 33.183 24.569 0.00 3.06
ATOM 6523 APOL STP 10 -3.361 32.929 24.619 0.00 3.23
ATOM 6524 APOL STP 10 -3.194 32.831 24.378 0.00 3.29
ATOM 6524 APOL STP 10 -3.282 32.577 24.446 0.00 3.13
ATOM 8020 APOL STP 10 -3.449 33.427 25.628 0.00 3.06
ATOM 4740 APOL STP 10 -3.222 32.805 24.273 0.00 3.24
ATOM 6524 APOL STP 10 -3.189 32.807 24.367 0.00 3.28
ATOM 6524 APOL STP 10 -3.190 32.827 24.372 0.00 3.29
ATOM 6524 APOL STP 10 -3.187 32.830 24.374 0.00 3.29
ATOM 8311 APOL STP 10 -3.112 32.852 24.396 0.00 3.26
ATOM 2258 POL STP 11 -2.373 43.818 -0.177 0.00 4.97
ATOM 3033 POL STP 11 -2.346 43.830 -0.172 0.00 4.95
ATOM 2400 POL STP 11 -2.454 43.740 -0.171 0.00 5.03
ATOM 3033 POL STP 11 -2.282 43.738 -0.102 0.00 4.92
ATOM 3033 POL STP 11 -2.324 43.850 -0.178 0.00 4.93
ATOM 2348 APOL STP 11 2.073 45.729 -0.302 0.00 3.56
ATOM 3033 APOL STP 11 0.670 44.805 0.029 0.00 3.41
ATOM 3033 APOL STP 11 -0.676 43.298 2.051 0.00 3.39
ATOM 3148 APOL STP 11 -0.646 43.258 2.204 0.00 3.34
ATOM 2400 APOL STP 11 0.372 43.247 0.668 0.00 3.61
ATOM 3148 APOL STP 11 0.373 43.246 0.669 0.00 3.61
ATOM 3033 APOL STP 11 -0.340 43.495 0.537 0.00 3.88
ATOM 3145 POL STP 11 -0.679 43.085 3.621 0.00 3.08
ATOM 3148 APOL STP 11 -1.010 42.983 3.050 0.00 3.30
ATOM 3148 APOL STP 11 0.630 43.255 0.779 0.00 3.44
ATOM 4315 APOL STP 11 0.860 42.559 0.661 0.00 3.11
ATOM 4313 POL STP 11 1.071 42.784 0.818 0.00 3.03
ATOM 2400 APOL STP 11 -2.887 42.800 3.019 0.00 4.11
ATOM 2400 APOL STP 11 -3.992 43.015 1.852 0.00 4.99
ATOM 2400 APOL STP 11 1.063 40.612 -0.746 0.00 3.15
ATOM 3309 APOL STP 11 1.103 40.616 -0.784 0.00 3.11
ATOM 3309 APOL STP 11 1.036 40.413 -0.885 0.00 3.23
ATOM 4313 POL STP 11 0.950 40.094 -1.126 0.00 3.40
ATOM 4312 APOL STP 11 1.010 40.141 -1.058 0.00 3.36
ATOM 4312 APOL STP 11 1.557 39.521 -1.819 0.00 3.37
ATOM 5742 APOL STP 11 2.202 39.387 -2.300 0.00 3.24
ATOM 4312 APOL STP 11 1.531 39.521 -1.822 0.00 3.38
ATOM 5740 APOL STP 11 2.075 39.364 -2.394 0.00 3.29
ATOM 4313 POL STP 11 0.900 39.746 -1.588 0.00 3.56
ATOM 4313 POL STP 11 0.607 39.797 -1.458 0.00 3.65
ATOM 5739 POL STP 11 1.286 39.763 -3.258 0.00 3.37
ATOM 5742 POL STP 11 3.437 38.504 -3.801 0.00 3.59
ATOM 7421 POL STP 11 3.707 38.314 -4.418 0.00 3.89
ATOM 5740 POL STP 11 3.598 38.470 -3.934 0.00 3.63
ATOM 7421 POL STP 11 4.149 38.530 -4.191 0.00 3.64
ATOM 7421 POL STP 11 3.713 38.317 -4.411 0.00 3.89
ATOM 5742 POL STP 11 3.457 38.518 -3.763 0.00 3.57
ATOM 5742 POL STP 11 3.119 39.155 -2.485 0.00 3.07
ATOM 3018 POL STP 11 3.506 36.263 -4.648 0.00 3.36
ATOM 7421 POL STP 11 3.565 36.328 -4.696 0.00 3.43
ATOM 5738 POL STP 11 3.554 36.326 -4.568 0.00 3.36
ATOM 7421 POL STP 11 3.571 36.343 -4.600 0.00 3.39
ATOM 7421 POL STP 11 4.542 35.161 -5.274 0.00 3.08
ATOM 7421 APOL STP 11 4.617 35.186 -5.466 0.00 3.15
ATOM 5740 POL STP 11 3.428 38.298 -7.344 0.00 5.52
ATOM 7421 APOL STP 11 3.572 38.018 -6.893 0.00 5.16
ATOM 7421 APOL STP 11 3.587 38.236 -6.864 0.00 5.22
ATOM 7421 APOL STP 11 3.855 37.436 -6.745 0.00 4.69
ATOM 1814 POL STP 12 15.372 20.245 30.314 0.00 5.15
ATOM 2603 POL STP 12 15.471 20.520 30.517 0.00 5.07
ATOM 2603 POL STP 12 14.611 21.303 30.782 0.00 4.39
ATOM 3436 POL STP 12 13.624 22.666 30.906 0.00 3.53
ATOM 4598 POL STP 12 13.591 23.192 31.319 0.00 3.16
ATOM 3189 POL STP 12 9.155 20.547 28.692 0.00 3.13
ATOM 4444 APOL STP 12 8.500 19.585 28.393 0.00 3.39
ATOM 4445 POL STP 12 8.778 17.813 30.590 0.00 5.40
ATOM 6110 POL STP 12 7.810 17.681 31.716 0.00 5.50
ATOM 4447 APOL STP 12 9.161 18.550 30.315 0.00 5.07
ATOM 4447 APOL STP 12 8.412 18.902 29.231 0.00 4.07
ATOM 2633 APOL STP 12 9.954 21.816 32.224 0.00 3.08
ATOM 3504 POL STP 12 9.015 21.586 32.229 0.00 3.67
ATOM 3504 POL STP 12 8.707 21.492 32.822 0.00 3.63
ATOM 3504 POL STP 12 7.756 20.727 33.927 0.00 4.18
ATOM 3504 POL STP 12 8.090 21.566 34.022 0.00 3.77
ATOM 2632 POL STP 12 11.262 21.662 30.491 0.00 3.91
ATOM 3437 POL STP 12 11.434 21.643 30.435 0.00 3.93
ATOM 2421 POL STP 12 9.806 19.899 30.216 0.00 4.48
ATOM 2633 POL STP 12 9.696 21.367 30.820 0.00 4.10
ATOM 4447 APOL STP 12 9.225 18.615 30.281 0.00 5.04
ATOM 3437 POL STP 12 11.291 21.677 30.482 0.00 3.91
ATOM 2633 POL STP 12 9.351 21.365 31.121 0.00 4.07
ATOM 2633 POL STP 12 9.605 21.686 30.752 0.00 3.92
ATOM 3504 POL STP 12 9.325 21.356 31.141 0.00 4.07
ATOM 3504 POL STP 12 9.292 21.392 31.274 0.00 4.01
ATOM 3437 POL STP 12 10.023 22.644 30.436 0.00 3.35
ATOM 3437 POL STP 12 12.118 21.568 30.276 0.00 4.03
ATOM 2027 POL STP 12 12.173 21.180 30.044 0.00 4.17
ATOM 2421 POL STP 12 11.590 20.430 29.917 0.00 4.23
ATOM 3437 POL STP 12 12.020 21.526 30.223 0.00 4.07
ATOM 3504 POL STP 12 8.931 21.849 32.409 0.00 3.46
ATOM 6110 POL STP 12 8.791 20.670 31.371 0.00 4.18
ATOM 6110 POL STP 12 8.725 20.005 31.199 0.00 4.36
ATOM 7929 POL STP 12 6.378 18.500 26.664 0.00 3.12
ATOM 7937 POL STP 12 6.064 18.410 26.516 0.00 3.14
ATOM 7937 POL STP 12 5.959 18.351 26.249 0.00 3.02
ATOM 3504 POL STP 12 7.429 22.510 35.361 0.00 4.04
ATOM 3510 POL STP 12 7.516 23.303 35.239 0.00 3.74
ATOM 3510 POL STP 12 8.220 22.906 33.851 0.00 3.04
ATOM 3510 POL STP 12 7.579 23.487 35.410 0.00 3.70
ATOM 4663 POL STP 12 7.389 23.777 35.098 0.00 3.47
ATOM 4663 POL STP 12 7.399 23.684 35.095 0.00 3.51
ATOM 3041 POL STP 13 14.058 41.053 -1.418 0.00 3.31
ATOM 3041 POL STP 13 14.206 40.968 -1.445 0.00 3.34
ATOM 3041 POL STP 13 14.175 41.125 -1.519 0.00 3.43
ATOM 3042 POL STP 13 10.766 43.063 -2.443 0.00 4.75
ATOM 7343 APOL STP 13 11.396 42.007 -1.602 0.00 3.54
ATOM 7343 POL STP 13 9.863 41.945 -1.738 0.00 4.02
ATOM 5729 POL STP 13 8.495 38.991 -2.026 0.00 3.51
ATOM 9967 POL STP 13 8.642 38.693 -1.213 0.00 3.38
ATOM 7421 APOL STP 13 8.026 38.855 -2.372 0.00 3.21
ATOM 5747 POL STP 13 8.275 40.676 -3.811 0.00 4.73
ATOM 7421 APOL STP 13 7.609 40.212 -3.940 0.00 4.29
ATOM 5727 POL STP 13 8.331 41.052 -1.871 0.00 4.43
ATOM 5747 POL STP 13 8.395 41.535 -2.455 0.00 4.72
ATOM 9144 POL STP 13 8.237 40.988 -1.622 0.00 4.27
ATOM 9148 POL STP 13 8.425 40.763 -1.407 0.00 4.21
ATOM 5742 POL STP 13 8.225 41.093 -2.563 0.00 4.61
ATOM 5747 POL STP 13 8.150 40.558 -3.405 0.00 4.62
ATOM 7421 POL STP 13 7.729 40.274 -3.606 0.00 4.34
ATOM 9144 POL STP 13 7.968 41.216 -1.291 0.00 3.92
ATOM 9148 POL STP 13 8.440 40.742 -1.367 0.00 4.19
ATOM 9148 POL STP 13 8.439 40.703 -1.350 0.00 4.17
ATOM 9969 POL STP 13 8.446 40.704 -1.154 0.00 4.05
ATOM 9967 POL STP 13 8.457 40.588 -1.298 0.00 4.10
ATOM 9963 POL STP 13 8.439 40.638 -1.289 0.00 4.12
ATOM 7457 APOL STP 13 11.361 33.807 -2.192 0.00 3.21
ATOM 7623 APOL STP 13 11.269 33.242 -3.513 0.00 3.26
ATOM 7457 APOL STP 13 11.636 33.959 -2.120 0.00 3.07
ATOM 7398 APOL STP 13 10.433 33.897 -2.218 0.00 3.46
ATOM 7457 APOL STP 13 10.471 33.910 -2.246 0.00 3.46
ATOM 7398 APOL STP 13 10.279 33.754 -2.328 0.00 3.40
ATOM 8984 APOL STP 13 9.755 34.701 -1.478 0.00 3.07
ATOM 7462 APOL STP 13 10.453 33.606 -2.944 0.00 3.41
ATOM 7624 APOL STP 13 10.457 33.598 -2.963 0.00 3.41
ATOM 7626 APOL STP 13 10.452 33.603 -2.968 0.00 3.41
ATOM 7624 APOL STP 13 11.482 33.218 -3.815 0.00 3.19
ATOM 7627 POL STP 13 11.791 32.551 -4.255 0.00 3.03
ATOM 7624 APOL STP 13 11.497 33.256 -3.928 0.00 3.15
ATOM 7627 POL STP 13 11.805 32.536 -4.292 0.00 3.02
ATOM 4165 APOL STP 13 9.667 36.444 -0.993 0.00 3.20
ATOM 9967 APOL STP 13 9.490 36.849 -0.437 0.00 3.28
ATOM 8984 APOL STP 13 9.549 35.817 -1.046 0.00 3.06
ATOM 4174 APOL STP 13 10.147 36.082 -1.469 0.00 3.06
ATOM 7451 APOL STP 13 10.341 35.786 -1.696 0.00 3.03
ATOM 8985 POL STP 13 9.348 35.980 -0.554 0.00 3.01
ATOM 9967 APOL STP 13 9.430 36.752 -0.357 0.00 3.23
ATOM 9961 APOL STP 13 9.671 36.979 -0.243 0.00 3.17
ATOM 1889 POL STP 14 25.292 40.760 18.543 0.00 5.99
ATOM 1889 POL STP 14 25.282 39.932 19.157 0.00 5.85
ATOM 9430 POL STP 14 23.296 38.274 18.623 0.00 4.37
ATOM 10197 POL STP 14 22.868 39.027 17.672 0.00 4.10
ATOM 10196 POL STP 14 23.319 39.742 17.539 0.00 4.44
ATOM 3470 POL STP 14 19.568 36.488 18.948 0.00 3.65
ATOM 9430 POL STP 14 19.880 36.546 18.830 0.00 3.64
ATOM 4608 POL STP 14 19.089 36.863 19.593 0.00 3.22
ATOM 1976 POL STP 14 23.926 35.906 19.315 0.00 4.52
ATOM 2616 APOL STP 14 23.900 35.895 19.315 0.00 4.51
ATOM 2615 APOL STP 14 23.925 35.874 19.303 0.00 4.50
ATOM 1886 APOL STP 14 25.068 36.364 19.670 0.00 5.05
ATOM 1976 APOL STP 14 24.977 35.604 19.215 0.00 4.64
ATOM 1976 POL STP 14 24.162 36.002 19.360 0.00 4.62
ATOM 1976 POL STP 14 23.877 36.117 19.224 0.00 4.47
ATOM 9430 POL STP 14 23.860 36.135 19.214 0.00 4.46
ATOM 9426 POL STP 14 23.631 36.132 18.471 0.00 3.73
ATOM 2138 APOL STP 14 21.115 35.920 19.206 0.00 3.42
ATOM 2615 APOL STP 14 21.803 35.844 19.170 0.00 3.60
ATOM 9435 POL STP 14 21.667 35.894 19.123 0.00 3.59
ATOM 3470 POL STP 14 19.690 36.082 19.325 0.00 3.43
ATOM 3472 APOL STP 14 19.667 35.918 19.399 0.00 3.33
ATOM 9435 POL STP 14 21.717 35.883 19.129 0.00 3.60
ATOM 2616 APOL STP 14 23.487 35.710 19.438 0.00 4.24
ATOM 2616 APOL STP 14 22.802 35.103 19.587 0.00 3.65
ATOM 9433 POL STP 14 23.603 35.945 19.245 0.00 4.34
ATOM 9431 POL STP 14 19.166 36.607 18.448 0.00 3.68
ATOM 9458 POL STP 14 18.645 37.003 19.080 0.00 3.22
ATOM 9458 POL STP 14 19.151 36.613 18.436 0.00 3.68
ATOM 9458 POL STP 14 19.140 36.602 18.424 0.00 3.68
ATOM 9435 APOL STP 14 21.692 35.875 19.113 0.00 3.58
ATOM 9456 POL STP 14 18.504 36.165 18.010 0.00 3.41
ATOM 9456 APOL STP 14 18.600 36.240 17.919 0.00 3.43
ATOM 9458 POL STP 14 18.835 36.407 17.967 0.00 3.51
ATOM 10196 POL STP 14 19.060 37.088 17.705 0.00 3.35
ATOM 10196 POL STP 14 19.185 37.180 17.880 0.00 3.42
TER
END

77
distro/test_data/fpocket/1a82a_out/pockets/pocket0_atm.pdb Normal file
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@@ -0,0 +1,77 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 37.9928
HEADER 1 - Number of V. Vertices : 111
HEADER 2 - Mean alpha-sphere radius : 3.7480
HEADER 3 - Mean alpha-sphere SA : 0.5185
HEADER 4 - Mean B-factor : 0.2258
HEADER 5 - Hydrophobicity Score : 37.8667
HEADER 6 - Polarity Score : 9
HEADER 7 - Volume Score : 4.8000
HEADER 8 - Real volume (approximation) : 2061.6497
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 37.5849
HEADER 11 - Number of apolar alpha sphere : 53
HEADER 12 - Proportion of apolar alpha sphere : 0.4775
ATOM 1125 CD1 LEU A 149 7.451 22.577 -8.457 1.00 16.40 C 0
ATOM 1363 N ARG A 183 15.559 20.351 -8.297 1.00 7.53 N 0
ATOM 1354 N LYS A 182 15.280 17.510 -7.462 1.00 12.91 N 0
ATOM 1358 CB LYS A 182 15.336 17.684 -9.914 1.00 12.16 C 0
ATOM 1368 CG ARG A 183 14.694 22.054 -10.566 1.00 7.57 C 0
ATOM 1367 CB ARG A 183 14.811 22.522 -9.120 1.00 6.88 C 0
ATOM 1119 N LEU A 149 7.607 22.608 -4.303 1.00 9.95 N 0
ATOM 1334 OG1 THR A 178 10.922 17.170 -0.486 1.00 13.27 O 0
ATOM 1123 CB LEU A 149 6.317 22.206 -6.292 1.00 13.24 C 0
ATOM 1351 CA GLY A 181 14.811 17.040 -5.142 1.00 11.94 C 0
ATOM 1378 CB HIS A 184 17.482 21.185 -3.728 1.00 7.18 C 0
ATOM 1374 N HIS A 184 16.656 21.701 -5.999 1.00 8.26 N 0
ATOM 1353 O GLY A 181 16.707 18.317 -5.920 1.00 10.11 O 0
ATOM 1350 N GLY A 181 15.451 17.098 -3.844 1.00 12.11 N 0
ATOM 1106 O VAL A 147 10.716 21.680 -0.318 1.00 10.01 O 0
ATOM 1108 CG1 VAL A 147 13.191 23.778 -1.075 1.00 12.68 C 0
ATOM 1380 ND1 HIS A 184 16.423 21.468 -1.474 1.00 10.75 N 0
ATOM 1375 CA HIS A 184 16.821 22.219 -4.633 1.00 7.75 C 0
ATOM 1111 CA LYS A 148 8.769 22.428 -2.192 1.00 7.80 C 0
ATOM 1339 O PRO A 179 13.957 15.818 -1.349 1.00 8.39 O 0
ATOM 1332 O THR A 178 13.509 16.840 1.505 1.00 9.41 O 0
ATOM 1318 CB ASP A 176 14.970 19.923 3.630 1.00 7.41 C 0
ATOM 1319 CG ASP A 176 16.032 20.927 3.206 1.00 8.47 C 0
ATOM 1382 CE1 HIS A 184 16.756 21.819 -0.244 1.00 8.75 C 0
ATOM 1321 OD2 ASP A 176 17.228 20.582 3.247 1.00 9.95 O 0
ATOM 1344 CA PRO A 180 16.663 16.284 -1.904 1.00 11.05 C 0
ATOM 1107 CB VAL A 147 12.677 23.789 0.373 1.00 9.78 C 0
ATOM 1315 CA ASP A 176 13.604 20.570 3.839 1.00 5.89 C 0
ATOM 1348 CG PRO A 180 18.419 15.668 -0.456 1.00 10.93 C 0
ATOM 1343 N PRO A 180 16.128 15.441 -0.830 1.00 10.87 N 0
ATOM 1349 CD PRO A 180 17.222 14.824 -0.054 1.00 11.02 C 0
ATOM 1541 CB TRP A 205 15.069 15.764 4.411 1.00 7.92 C 0
ATOM 1540 O TRP A 205 16.537 14.576 6.645 1.00 7.84 O 0
ATOM 1537 N TRP A 205 16.415 17.375 5.715 1.00 7.51 N 0
ATOM 1534 CB PRO A 204 19.118 18.321 6.978 1.00 8.33 C 0
ATOM 1547 CE3 TRP A 205 15.426 12.527 3.965 1.00 9.07 C 0
ATOM 1383 NE2 HIS A 184 18.021 22.188 -0.244 1.00 11.33 N 0
ATOM 1379 CG HIS A 184 17.512 21.609 -2.295 1.00 8.66 C 0
ATOM 1347 CB PRO A 180 18.149 15.919 -1.900 1.00 10.24 C 0
ATOM 1381 CD2 HIS A 184 18.521 22.072 -1.517 1.00 9.10 C 0
ATOM 1322 N VAL A 177 11.350 19.763 3.850 1.00 8.82 N 0
ATOM 1329 N THR A 178 11.072 17.441 2.428 1.00 11.30 N 0
ATOM 1320 OD1 ASP A 176 15.676 22.067 2.852 1.00 9.96 O 0
ATOM 1114 CB LYS A 148 7.659 21.668 -1.433 1.00 6.54 C 0
ATOM 1405 CD2 TYR A 187 11.489 26.309 -4.998 1.00 8.04 C 0
ATOM 1112 C LYS A 148 8.146 23.274 -3.295 1.00 7.40 C 0
ATOM 1407 CE2 TYR A 187 10.268 26.302 -5.656 1.00 10.29 C 0
ATOM 1404 CD1 TYR A 187 12.548 25.315 -6.897 1.00 7.29 C 0
ATOM 1406 CE1 TYR A 187 11.320 25.306 -7.576 1.00 9.81 C 0
ATOM 1110 N LYS A 148 9.521 23.304 -1.298 1.00 6.86 N 0
ATOM 1403 CG TYR A 187 12.652 25.822 -5.607 1.00 7.70 C 0
ATOM 1366 O ARG A 183 15.687 23.583 -6.751 1.00 5.43 O 0
ATOM 1402 CB TYR A 187 13.994 25.907 -4.897 1.00 4.42 C 0
ATOM 1365 C ARG A 183 16.049 22.423 -6.941 1.00 7.78 C 0
ATOM 1408 CZ TYR A 187 10.184 25.805 -6.954 1.00 9.41 C 0
ATOM 1120 CA LEU A 149 6.941 23.283 -5.412 1.00 9.89 C 0
ATOM 1352 C GLY A 181 15.707 17.648 -6.212 1.00 12.53 C 0
TER
END

132
distro/test_data/fpocket/1a82a_out/pockets/pocket0_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 37.9928
HEADER 1 - Number of V. Vertices : 111
HEADER 2 - Mean alpha-sphere radius : 3.7480
HEADER 3 - Mean alpha-sphere SA : 0.5185
HEADER 4 - Mean B-factor : 0.2258
HEADER 5 - Hydrophobicity Score : 37.8667
HEADER 6 - Polarity Score : 9
HEADER 7 - Volume Score : 4.8000
HEADER 8 - Real volume (approximation) : 2061.6497
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 37.5849
HEADER 11 - Number of apolar alpha sphere : 53
HEADER 12 - Proportion of apolar alpha sphere : 0.4775
ATOM 3113 POL STP 1 10.873 19.142 -8.680 0.00 4.85
ATOM 3168 APOL STP 1 10.963 19.433 -9.172 0.00 4.77
ATOM 7716 APOL STP 1 11.110 19.996 -8.806 0.00 4.49
ATOM 5941 POL STP 1 9.288 17.502 -5.814 0.00 5.58
ATOM 5941 APOL STP 1 9.954 18.459 -6.440 0.00 5.22
ATOM 10506 POL STP 1 14.735 20.018 -4.339 0.00 3.05
ATOM 10508 POL STP 1 14.654 20.015 -4.389 0.00 3.07
ATOM 3119 POL STP 1 12.978 20.468 -3.614 0.00 4.18
ATOM 6083 APOL STP 1 13.047 20.597 -3.800 0.00 4.19
ATOM 3880 POL STP 1 12.983 20.442 -3.585 0.00 4.16
ATOM 7662 APOL STP 1 12.387 20.851 -4.483 0.00 4.56
ATOM 6084 POL STP 1 13.395 20.461 -3.789 0.00 3.94
ATOM 3879 POL STP 1 12.431 17.933 -3.201 0.00 3.20
ATOM 3880 POL STP 1 12.410 19.604 -3.265 0.00 3.98
ATOM 2754 APOL STP 1 15.909 18.857 0.729 0.00 3.23
ATOM 3754 POL STP 1 16.128 18.718 0.739 0.00 3.31
ATOM 3754 POL STP 1 16.115 18.685 0.837 0.00 3.26
ATOM 2824 POL STP 1 13.672 19.315 -1.001 0.00 3.53
ATOM 3119 POL STP 1 13.522 19.562 -0.764 0.00 3.54
ATOM 2810 POL STP 1 15.870 18.690 0.179 0.00 3.28
ATOM 3754 POL STP 1 16.349 18.542 0.646 0.00 3.42
ATOM 2824 POL STP 1 15.069 18.715 -0.567 0.00 3.20
ATOM 3879 POL STP 1 13.467 19.386 -1.835 0.00 3.63
ATOM 3880 POL STP 1 14.912 18.767 -1.287 0.00 3.10
ATOM 3119 POL STP 1 13.766 20.119 0.341 0.00 3.49
ATOM 3880 POL STP 1 13.244 19.601 -2.140 0.00 3.75
ATOM 5249 POL STP 1 13.753 20.781 0.155 0.00 3.20
ATOM 3119 POL STP 1 13.765 20.127 0.362 0.00 3.49
ATOM 6917 APOL STP 1 13.763 20.216 0.404 0.00 3.46
ATOM 6917 POL STP 1 13.717 20.117 0.410 0.00 3.46
ATOM 2221 POL STP 1 16.708 17.677 1.536 0.00 3.31
ATOM 3754 POL STP 1 16.754 17.669 1.656 0.00 3.35
ATOM 3754 POL STP 1 16.707 17.808 1.457 0.00 3.34
ATOM 3754 POL STP 1 16.384 18.487 0.688 0.00 3.41
ATOM 3754 POL STP 1 16.767 18.344 0.766 0.00 3.37
ATOM 3754 POL STP 1 16.795 17.450 2.038 0.00 3.38
ATOM 2225 POL STP 1 19.118 15.215 3.543 0.00 4.09
ATOM 2245 POL STP 1 18.882 15.196 3.519 0.00 3.96
ATOM 2245 APOL STP 1 18.100 16.351 2.898 0.00 3.44
ATOM 2225 POL STP 1 19.862 15.318 3.757 0.00 4.47
ATOM 2245 APOL STP 1 18.497 14.605 3.457 0.00 3.74
ATOM 3754 APOL STP 1 17.201 17.322 2.261 0.00 3.41
ATOM 3755 POL STP 1 17.467 17.248 2.445 0.00 3.44
ATOM 2221 POL STP 1 18.283 18.938 -0.545 0.00 3.27
ATOM 3755 POL STP 1 18.293 18.904 0.512 0.00 3.38
ATOM 2810 APOL STP 1 17.913 18.834 -0.416 0.00 3.21
ATOM 3764 POL STP 1 18.298 18.940 -0.566 0.00 3.28
ATOM 3754 APOL STP 1 17.010 18.556 0.562 0.00 3.37
ATOM 2811 APOL STP 1 18.079 18.857 -0.607 0.00 3.21
ATOM 3764 APOL STP 1 18.253 18.913 -0.630 0.00 3.25
ATOM 3764 APOL STP 1 18.085 18.879 -0.859 0.00 3.14
ATOM 3754 POL STP 1 16.673 17.528 2.133 0.00 3.30
ATOM 3755 POL STP 1 16.739 17.639 2.713 0.00 3.03
ATOM 5988 APOL STP 1 18.318 18.941 -0.571 0.00 3.28
ATOM 5988 APOL STP 1 18.387 18.927 -0.653 0.00 3.26
ATOM 7662 POL STP 1 11.479 19.591 -4.042 0.00 4.34
ATOM 6917 APOL STP 1 13.751 20.659 0.531 0.00 3.31
ATOM 5249 POL STP 1 13.715 20.884 -0.052 0.00 3.11
ATOM 10508 APOL STP 1 12.575 20.838 -4.388 0.00 4.47
ATOM 10508 POL STP 1 14.536 20.072 -4.334 0.00 3.15
ATOM 7688 POL STP 1 14.252 20.240 -3.733 0.00 3.36
ATOM 5266 POL STP 1 12.582 19.708 1.064 0.00 3.05
ATOM 6917 POL STP 1 12.619 19.732 1.069 0.00 3.06
ATOM 6917 APOL STP 1 13.932 20.503 0.623 0.00 3.23
ATOM 6917 APOL STP 1 13.766 20.685 0.550 0.00 3.29
ATOM 7662 POL STP 1 9.047 18.591 -4.055 0.00 4.27
ATOM 7662 POL STP 1 10.512 18.939 -4.832 0.00 4.71
ATOM 10508 APOL STP 1 12.391 20.884 -4.536 0.00 4.58
ATOM 10506 POL STP 1 14.733 20.019 -4.338 0.00 3.05
ATOM 9123 APOL STP 1 10.824 23.096 -5.192 0.00 3.29
ATOM 9123 APOL STP 1 10.822 23.095 -5.196 0.00 3.29
ATOM 5978 APOL STP 1 11.573 23.152 -3.924 0.00 3.34
ATOM 7662 APOL STP 1 11.590 23.043 -3.975 0.00 3.39
ATOM 7662 APOL STP 1 11.523 23.110 -3.984 0.00 3.36
ATOM 7662 POL STP 1 11.653 22.185 -3.187 0.00 3.06
ATOM 9123 APOL STP 1 11.361 23.040 -4.238 0.00 3.36
ATOM 9123 APOL STP 1 11.248 23.321 -3.960 0.00 3.17
ATOM 4400 APOL STP 1 13.118 22.394 -4.450 0.00 3.65
ATOM 4400 APOL STP 1 12.479 21.658 -4.705 0.00 4.26
ATOM 6081 APOL STP 1 13.273 22.454 -4.384 0.00 3.56
ATOM 7662 APOL STP 1 12.194 21.645 -4.677 0.00 4.30
ATOM 6080 APOL STP 1 12.439 21.585 -4.720 0.00 4.32
ATOM 7662 APOL STP 1 12.287 21.401 -4.752 0.00 4.47
ATOM 6083 APOL STP 1 12.714 21.651 -4.602 0.00 4.15
ATOM 10508 APOL STP 1 12.602 21.362 -4.590 0.00 4.31
ATOM 10508 APOL STP 1 12.357 21.084 -4.645 0.00 4.55
ATOM 3113 POL STP 1 10.996 19.734 -6.622 0.00 4.90
ATOM 5941 POL STP 1 11.026 19.853 -6.491 0.00 4.91
ATOM 7662 POL STP 1 11.818 20.714 -5.399 0.00 4.75
ATOM 5942 POL STP 1 11.278 20.771 -6.507 0.00 4.66
ATOM 7716 APOL STP 1 11.299 20.829 -6.779 0.00 4.55
ATOM 5942 POL STP 1 11.427 20.864 -6.262 0.00 4.63
ATOM 7716 APOL STP 1 11.568 21.021 -6.517 0.00 4.42
ATOM 6080 POL STP 1 11.853 20.886 -5.426 0.00 4.72
ATOM 7716 APOL STP 1 12.221 21.344 -6.259 0.00 4.04
ATOM 7662 POL STP 1 11.859 20.873 -5.408 0.00 4.72
ATOM 7662 APOL STP 1 11.860 20.894 -5.407 0.00 4.72
ATOM 9123 APOL STP 1 11.461 22.289 -4.871 0.00 3.80
ATOM 9123 APOL STP 1 11.428 21.998 -5.075 0.00 3.95
ATOM 7662 APOL STP 1 11.930 20.785 -5.299 0.00 4.73
ATOM 10508 POL STP 1 12.787 20.586 -5.304 0.00 4.09
ATOM 10508 APOL STP 1 12.287 20.885 -4.752 0.00 4.62
ATOM 7716 APOL STP 1 12.737 21.973 -6.523 0.00 3.37
ATOM 9123 APOL STP 1 10.901 23.050 -5.125 0.00 3.31
ATOM 9123 APOL STP 1 10.882 22.781 -5.300 0.00 3.43
ATOM 9123 APOL STP 1 10.798 23.100 -5.211 0.00 3.28
ATOM 9113 APOL STP 1 9.924 22.679 -6.471 0.00 3.17
ATOM 9123 APOL STP 1 10.684 23.003 -5.341 0.00 3.27
ATOM 9113 APOL STP 1 9.793 22.788 -6.466 0.00 3.08
ATOM 7072 POL STP 1 13.038 19.650 -6.227 0.00 3.34
ATOM 10508 POL STP 1 13.528 20.262 -5.468 0.00 3.48
TER
END

51
distro/test_data/fpocket/1a82a_out/pockets/pocket10_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 7.5098
HEADER 1 - Number of V. Vertices : 48
HEADER 2 - Mean alpha-sphere radius : 3.7590
HEADER 3 - Mean alpha-sphere SA : 0.5792
HEADER 4 - Mean B-factor : 0.2111
HEADER 5 - Hydrophobicity Score : 55.4286
HEADER 6 - Polarity Score : 3
HEADER 7 - Volume Score : 5.2857
HEADER 8 - Real volume (approximation) : 1838.3098
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 18.1667
HEADER 11 - Number of apolar alpha sphere : 24
HEADER 12 - Proportion of apolar alpha sphere : 0.5000
ATOM 1237 CE1 HIS A 164 -1.570 47.055 3.508 1.00 20.00 C 0
ATOM 1235 ND1 HIS A 164 -0.676 46.158 3.866 1.00 20.00 N 0
ATOM 1203 OE1 GLN A 160 1.892 43.015 -2.599 1.00 12.05 O 0
ATOM 1238 NE2 HIS A 164 -1.082 47.780 2.532 1.00 20.00 N 0
ATOM 1234 CG HIS A 164 0.442 46.330 3.067 1.00 18.33 C 0
ATOM 1211 CG2 VAL A 161 -0.044 39.970 2.128 1.00 6.14 C 0
ATOM 1236 CD2 HIS A 164 0.172 47.359 2.228 1.00 20.00 C 0
ATOM 1233 CB HIS A 164 1.667 45.446 3.223 1.00 13.25 C 0
ATOM 1201 CG GLN A 160 3.540 42.544 -0.916 1.00 5.39 C 0
ATOM 1206 CA VAL A 161 1.776 41.245 3.327 1.00 6.62 C 0
ATOM 1210 CG1 VAL A 161 -0.110 40.220 4.605 1.00 10.25 C 0
ATOM 1208 O VAL A 161 1.871 42.640 5.294 1.00 6.99 O 0
ATOM 1199 O GLN A 160 3.700 42.962 2.307 1.00 3.37 O 0
ATOM 1205 N VAL A 161 2.839 40.899 2.393 1.00 4.44 N 0
ATOM 906 CZ PHE A 121 -3.531 39.472 5.341 1.00 6.57 C 0
ATOM 1200 CB GLN A 160 4.139 41.197 -0.439 1.00 5.77 C 0
ATOM 1202 CD GLN A 160 2.991 42.528 -2.350 1.00 7.63 C 0
ATOM 1179 O LEU A 157 2.659 38.087 1.028 1.00 2.17 O 0
ATOM 1177 CA LEU A 157 2.898 36.594 -0.814 1.00 2.00 C 0
ATOM 1204 NE2 GLN A 160 3.776 42.038 -3.293 1.00 7.52 N 0
ATOM 1183 CD2 LEU A 157 0.604 36.472 -2.961 1.00 6.78 C 0
ATOM 1176 N LEU A 157 4.183 36.070 -1.275 1.00 2.40 N 0
ATOM 1172 CB MET A 156 6.669 36.080 -3.245 1.00 8.38 C 0
ATOM 1171 O MET A 156 5.377 37.920 -0.819 1.00 4.09 O 0
ATOM 1170 C MET A 156 5.314 36.769 -1.226 1.00 2.40 C 0
ATOM 1148 O ASN A 153 3.981 33.561 -2.703 1.00 2.35 O 0
ATOM 1181 CG LEU A 157 1.251 35.234 -2.375 1.00 4.10 C 0
ATOM 1151 OD1 ASN A 153 2.086 33.307 -5.392 1.00 2.21 O 0
ATOM 1146 CA ASN A 153 4.721 32.182 -4.514 1.00 2.52 C 0
ATOM 1175 CE MET A 156 7.665 34.763 -6.155 1.00 23.52 C 0
ATOM 1174 SD MET A 156 8.227 36.264 -5.512 1.00 21.24 S 0
TER
END

69
distro/test_data/fpocket/1a82a_out/pockets/pocket10_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 7.5098
HEADER 1 - Number of V. Vertices : 48
HEADER 2 - Mean alpha-sphere radius : 3.7590
HEADER 3 - Mean alpha-sphere SA : 0.5792
HEADER 4 - Mean B-factor : 0.2111
HEADER 5 - Hydrophobicity Score : 55.4286
HEADER 6 - Polarity Score : 3
HEADER 7 - Volume Score : 5.2857
HEADER 8 - Real volume (approximation) : 1838.3098
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 18.1667
HEADER 11 - Number of apolar alpha sphere : 24
HEADER 12 - Proportion of apolar alpha sphere : 0.5000
ATOM 2258 POL STP 11 -2.373 43.818 -0.177 0.00 4.97
ATOM 3033 POL STP 11 -2.346 43.830 -0.172 0.00 4.95
ATOM 2400 POL STP 11 -2.454 43.740 -0.171 0.00 5.03
ATOM 3033 POL STP 11 -2.282 43.738 -0.102 0.00 4.92
ATOM 3033 POL STP 11 -2.324 43.850 -0.178 0.00 4.93
ATOM 2348 APOL STP 11 2.073 45.729 -0.302 0.00 3.56
ATOM 3033 APOL STP 11 0.670 44.805 0.029 0.00 3.41
ATOM 3033 APOL STP 11 -0.676 43.298 2.051 0.00 3.39
ATOM 3148 APOL STP 11 -0.646 43.258 2.204 0.00 3.34
ATOM 2400 APOL STP 11 0.372 43.247 0.668 0.00 3.61
ATOM 3148 APOL STP 11 0.373 43.246 0.669 0.00 3.61
ATOM 3033 APOL STP 11 -0.340 43.495 0.537 0.00 3.88
ATOM 3145 POL STP 11 -0.679 43.085 3.621 0.00 3.08
ATOM 3148 APOL STP 11 -1.010 42.983 3.050 0.00 3.30
ATOM 3148 APOL STP 11 0.630 43.255 0.779 0.00 3.44
ATOM 4315 APOL STP 11 0.860 42.559 0.661 0.00 3.11
ATOM 4313 POL STP 11 1.071 42.784 0.818 0.00 3.03
ATOM 2400 APOL STP 11 -2.887 42.800 3.019 0.00 4.11
ATOM 2400 APOL STP 11 -3.992 43.015 1.852 0.00 4.99
ATOM 2400 APOL STP 11 1.063 40.612 -0.746 0.00 3.15
ATOM 3309 APOL STP 11 1.103 40.616 -0.784 0.00 3.11
ATOM 3309 APOL STP 11 1.036 40.413 -0.885 0.00 3.23
ATOM 4313 POL STP 11 0.950 40.094 -1.126 0.00 3.40
ATOM 4312 APOL STP 11 1.010 40.141 -1.058 0.00 3.36
ATOM 4312 APOL STP 11 1.557 39.521 -1.819 0.00 3.37
ATOM 5742 APOL STP 11 2.202 39.387 -2.300 0.00 3.24
ATOM 4312 APOL STP 11 1.531 39.521 -1.822 0.00 3.38
ATOM 5740 APOL STP 11 2.075 39.364 -2.394 0.00 3.29
ATOM 4313 POL STP 11 0.900 39.746 -1.588 0.00 3.56
ATOM 4313 POL STP 11 0.607 39.797 -1.458 0.00 3.65
ATOM 5739 POL STP 11 1.286 39.763 -3.258 0.00 3.37
ATOM 5742 POL STP 11 3.437 38.504 -3.801 0.00 3.59
ATOM 7421 POL STP 11 3.707 38.314 -4.418 0.00 3.89
ATOM 5740 POL STP 11 3.598 38.470 -3.934 0.00 3.63
ATOM 7421 POL STP 11 4.149 38.530 -4.191 0.00 3.64
ATOM 7421 POL STP 11 3.713 38.317 -4.411 0.00 3.89
ATOM 5742 POL STP 11 3.457 38.518 -3.763 0.00 3.57
ATOM 5742 POL STP 11 3.119 39.155 -2.485 0.00 3.07
ATOM 3018 POL STP 11 3.506 36.263 -4.648 0.00 3.36
ATOM 7421 POL STP 11 3.565 36.328 -4.696 0.00 3.43
ATOM 5738 POL STP 11 3.554 36.326 -4.568 0.00 3.36
ATOM 7421 POL STP 11 3.571 36.343 -4.600 0.00 3.39
ATOM 7421 POL STP 11 4.542 35.161 -5.274 0.00 3.08
ATOM 7421 APOL STP 11 4.617 35.186 -5.466 0.00 3.15
ATOM 5740 POL STP 11 3.428 38.298 -7.344 0.00 5.52
ATOM 7421 APOL STP 11 3.572 38.018 -6.893 0.00 5.16
ATOM 7421 APOL STP 11 3.587 38.236 -6.864 0.00 5.22
ATOM 7421 APOL STP 11 3.855 37.436 -6.745 0.00 4.69
TER
END

50
distro/test_data/fpocket/1a82a_out/pockets/pocket11_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 6.5937
HEADER 1 - Number of V. Vertices : 43
HEADER 2 - Mean alpha-sphere radius : 3.9603
HEADER 3 - Mean alpha-sphere SA : 0.5720
HEADER 4 - Mean B-factor : 0.4119
HEADER 5 - Hydrophobicity Score : 42.1000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 4.1000
HEADER 8 - Real volume (approximation) : 1734.5298
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 4.0000
HEADER 11 - Number of apolar alpha sphere : 5
HEADER 12 - Proportion of apolar alpha sphere : 0.1163
ATOM 451 O SER A 62 13.620 24.415 27.843 1.00 7.44 O 0
ATOM 432 O ARG A 60 12.815 21.109 25.923 1.00 7.47 O 0
ATOM 198 NZ LYS A 27 18.870 22.779 27.502 1.00 21.20 N 0
ATOM 475 OE1 GLN A 65 11.918 20.413 34.137 1.00 37.21 O 0
ATOM 457 O SER A 63 15.607 25.582 30.840 1.00 12.65 O 0
ATOM 473 CG GLN A 65 12.175 22.797 34.119 1.00 30.93 C 0
ATOM 463 O LEU A 64 11.651 25.567 30.545 1.00 14.13 O 0
ATOM 462 C LEU A 64 12.220 26.034 31.536 1.00 14.65 C 0
ATOM 429 N ARG A 60 9.253 21.516 25.717 1.00 8.75 N 0
ATOM 430 CA ARG A 60 10.454 20.658 25.846 1.00 10.10 C 0
ATOM 423 O GLN A 59 9.929 23.146 27.128 1.00 6.98 O 0
ATOM 425 CG GLN A 59 6.728 22.463 28.205 1.00 8.64 C 0
ATOM 434 CG ARG A 60 9.162 18.526 25.247 1.00 16.65 C 0
ATOM 427 OE1 GLN A 59 4.969 20.819 28.211 1.00 6.58 O 0
ATOM 426 CD GLN A 59 5.528 21.742 28.800 1.00 6.06 C 0
ATOM 428 NE2 GLN A 59 5.137 22.160 29.985 1.00 6.24 N 0
ATOM 469 CA GLN A 65 10.872 24.660 32.970 1.00 16.43 C 0
ATOM 472 CB GLN A 65 11.077 23.851 34.245 1.00 22.51 C 0
ATOM 480 O LEU A 66 6.291 23.998 31.777 1.00 6.33 O 0
ATOM 474 CD GLN A 65 11.784 21.471 34.755 1.00 34.90 C 0
ATOM 476 NE2 GLN A 65 11.299 21.523 35.995 1.00 36.94 N 0
ATOM 477 N LEU A 66 8.730 25.285 32.036 1.00 11.53 N 0
ATOM 402 O LEU A 56 7.031 20.268 24.173 1.00 4.86 O 0
ATOM 436 NE ARG A 60 7.844 16.601 24.663 1.00 18.65 N 0
ATOM 406 CD2 LEU A 56 2.976 18.805 26.089 1.00 5.98 C 0
ATOM 403 CB LEU A 56 4.160 18.762 23.856 1.00 5.66 C 0
ATOM 491 OD1 ASP A 67 4.149 24.845 35.747 1.00 12.14 O 0
ATOM 470 C GLN A 65 9.594 25.484 33.027 1.00 14.75 C 0
ATOM 471 O GLN A 65 9.427 26.328 33.913 1.00 14.13 O 0
ATOM 479 C LEU A 66 6.268 25.173 32.122 1.00 6.01 C 0
TER
END

64
distro/test_data/fpocket/1a82a_out/pockets/pocket11_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 6.5937
HEADER 1 - Number of V. Vertices : 43
HEADER 2 - Mean alpha-sphere radius : 3.9603
HEADER 3 - Mean alpha-sphere SA : 0.5720
HEADER 4 - Mean B-factor : 0.4119
HEADER 5 - Hydrophobicity Score : 42.1000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 4.1000
HEADER 8 - Real volume (approximation) : 1734.5298
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 4.0000
HEADER 11 - Number of apolar alpha sphere : 5
HEADER 12 - Proportion of apolar alpha sphere : 0.1163
ATOM 1814 POL STP 12 15.372 20.245 30.314 0.00 5.15
ATOM 2603 POL STP 12 15.471 20.520 30.517 0.00 5.07
ATOM 2603 POL STP 12 14.611 21.303 30.782 0.00 4.39
ATOM 3436 POL STP 12 13.624 22.666 30.906 0.00 3.53
ATOM 4598 POL STP 12 13.591 23.192 31.319 0.00 3.16
ATOM 3189 POL STP 12 9.155 20.547 28.692 0.00 3.13
ATOM 4444 APOL STP 12 8.500 19.585 28.393 0.00 3.39
ATOM 4445 POL STP 12 8.778 17.813 30.590 0.00 5.40
ATOM 6110 POL STP 12 7.810 17.681 31.716 0.00 5.50
ATOM 4447 APOL STP 12 9.161 18.550 30.315 0.00 5.07
ATOM 4447 APOL STP 12 8.412 18.902 29.231 0.00 4.07
ATOM 2633 APOL STP 12 9.954 21.816 32.224 0.00 3.08
ATOM 3504 POL STP 12 9.015 21.586 32.229 0.00 3.67
ATOM 3504 POL STP 12 8.707 21.492 32.822 0.00 3.63
ATOM 3504 POL STP 12 7.756 20.727 33.927 0.00 4.18
ATOM 3504 POL STP 12 8.090 21.566 34.022 0.00 3.77
ATOM 2632 POL STP 12 11.262 21.662 30.491 0.00 3.91
ATOM 3437 POL STP 12 11.434 21.643 30.435 0.00 3.93
ATOM 2421 POL STP 12 9.806 19.899 30.216 0.00 4.48
ATOM 2633 POL STP 12 9.696 21.367 30.820 0.00 4.10
ATOM 4447 APOL STP 12 9.225 18.615 30.281 0.00 5.04
ATOM 3437 POL STP 12 11.291 21.677 30.482 0.00 3.91
ATOM 2633 POL STP 12 9.351 21.365 31.121 0.00 4.07
ATOM 2633 POL STP 12 9.605 21.686 30.752 0.00 3.92
ATOM 3504 POL STP 12 9.325 21.356 31.141 0.00 4.07
ATOM 3504 POL STP 12 9.292 21.392 31.274 0.00 4.01
ATOM 3437 POL STP 12 10.023 22.644 30.436 0.00 3.35
ATOM 3437 POL STP 12 12.118 21.568 30.276 0.00 4.03
ATOM 2027 POL STP 12 12.173 21.180 30.044 0.00 4.17
ATOM 2421 POL STP 12 11.590 20.430 29.917 0.00 4.23
ATOM 3437 POL STP 12 12.020 21.526 30.223 0.00 4.07
ATOM 3504 POL STP 12 8.931 21.849 32.409 0.00 3.46
ATOM 6110 POL STP 12 8.791 20.670 31.371 0.00 4.18
ATOM 6110 POL STP 12 8.725 20.005 31.199 0.00 4.36
ATOM 7929 POL STP 12 6.378 18.500 26.664 0.00 3.12
ATOM 7937 POL STP 12 6.064 18.410 26.516 0.00 3.14
ATOM 7937 POL STP 12 5.959 18.351 26.249 0.00 3.02
ATOM 3504 POL STP 12 7.429 22.510 35.361 0.00 4.04
ATOM 3510 POL STP 12 7.516 23.303 35.239 0.00 3.74
ATOM 3510 POL STP 12 8.220 22.906 33.851 0.00 3.04
ATOM 3510 POL STP 12 7.579 23.487 35.410 0.00 3.70
ATOM 4663 POL STP 12 7.389 23.777 35.098 0.00 3.47
ATOM 4663 POL STP 12 7.399 23.684 35.095 0.00 3.51
TER
END

54
distro/test_data/fpocket/1a82a_out/pockets/pocket12_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 6.5604
HEADER 1 - Number of V. Vertices : 46
HEADER 2 - Mean alpha-sphere radius : 3.6493
HEADER 3 - Mean alpha-sphere SA : 0.5089
HEADER 4 - Mean B-factor : 0.1189
HEADER 5 - Hydrophobicity Score : 51.3333
HEADER 6 - Polarity Score : 1
HEADER 7 - Volume Score : 3.6667
HEADER 8 - Real volume (approximation) : 1185.8091
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 19.1818
HEADER 11 - Number of apolar alpha sphere : 22
HEADER 12 - Proportion of apolar alpha sphere : 0.4783
ATOM 1461 O MET A 194 11.966 38.519 -1.789 1.00 6.40 O 0
ATOM 1475 CA PRO A 196 13.837 40.594 1.850 1.00 5.57 C 0
ATOM 1478 CB PRO A 196 12.895 41.766 1.595 1.00 4.90 C 0
ATOM 1474 N PRO A 196 13.085 39.458 1.311 1.00 5.57 N 0
ATOM 1450 O ARG A 193 15.689 38.582 -3.246 1.00 6.27 O 0
ATOM 1479 CG PRO A 196 11.540 41.143 1.827 1.00 6.59 C 0
ATOM 1228 NE2 GLN A 163 8.822 43.369 1.875 1.00 19.47 N 0
ATOM 1480 CD PRO A 196 11.655 39.792 1.146 1.00 5.77 C 0
ATOM 1171 O MET A 156 5.377 37.920 -0.819 1.00 4.09 O 0
ATOM 1173 CG MET A 156 8.102 35.951 -3.738 1.00 13.89 C 0
ATOM 1169 CA MET A 156 6.574 36.069 -1.714 1.00 3.69 C 0
ATOM 1195 CB ALA A 159 7.962 38.302 2.073 1.00 6.03 C 0
ATOM 1172 CB MET A 156 6.669 36.080 -3.245 1.00 8.38 C 0
ATOM 1204 NE2 GLN A 160 3.776 42.038 -3.293 1.00 7.52 N 0
ATOM 1174 SD MET A 156 8.227 36.264 -5.512 1.00 21.24 S 0
ATOM 1200 CB GLN A 160 4.139 41.197 -0.439 1.00 5.77 C 0
ATOM 1196 N GLN A 160 5.362 40.005 1.379 1.00 5.90 N 0
ATOM 1197 CA GLN A 160 4.764 41.282 0.971 1.00 5.13 C 0
ATOM 1462 CB MET A 194 12.247 36.314 -3.997 1.00 9.97 C 0
ATOM 1471 CG1 ILE A 195 11.791 34.874 0.809 1.00 3.22 C 0
ATOM 1439 CD2 LEU A 191 11.447 30.664 -1.526 1.00 3.49 C 0
ATOM 1433 CA LEU A 191 14.116 32.159 -2.351 1.00 2.44 C 0
ATOM 1143 CG2 ILE A 152 9.212 32.154 -5.795 1.00 3.00 C 0
ATOM 1435 O LEU A 191 14.536 34.204 -1.134 1.00 2.03 O 0
ATOM 1167 CB ALA A 155 8.422 32.547 0.251 1.00 4.50 C 0
ATOM 1140 O ILE A 152 7.158 32.765 -3.242 1.00 2.02 O 0
ATOM 1168 N MET A 156 6.700 34.714 -1.213 1.00 2.89 N 0
ATOM 1428 O THR A 190 14.538 33.799 -4.541 1.00 3.14 O 0
ATOM 1432 N LEU A 191 14.653 31.760 -3.648 1.00 2.03 N 0
ATOM 1464 SD MET A 194 11.371 35.193 -6.408 1.00 23.26 S 0
ATOM 1431 CG2 THR A 190 13.121 32.159 -6.985 1.00 3.14 C 0
ATOM 1460 C MET A 194 12.771 37.591 -1.902 1.00 7.21 C 0
ATOM 1166 O ALA A 155 6.810 35.368 0.940 1.00 4.52 O 0
ATOM 1467 CA ILE A 195 12.746 37.190 0.485 1.00 4.67 C 0
TER
END

67
distro/test_data/fpocket/1a82a_out/pockets/pocket12_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 6.5604
HEADER 1 - Number of V. Vertices : 46
HEADER 2 - Mean alpha-sphere radius : 3.6493
HEADER 3 - Mean alpha-sphere SA : 0.5089
HEADER 4 - Mean B-factor : 0.1189
HEADER 5 - Hydrophobicity Score : 51.3333
HEADER 6 - Polarity Score : 1
HEADER 7 - Volume Score : 3.6667
HEADER 8 - Real volume (approximation) : 1185.8091
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 19.1818
HEADER 11 - Number of apolar alpha sphere : 22
HEADER 12 - Proportion of apolar alpha sphere : 0.4783
ATOM 3041 POL STP 13 14.058 41.053 -1.418 0.00 3.31
ATOM 3041 POL STP 13 14.206 40.968 -1.445 0.00 3.34
ATOM 3041 POL STP 13 14.175 41.125 -1.519 0.00 3.43
ATOM 3042 POL STP 13 10.766 43.063 -2.443 0.00 4.75
ATOM 7343 APOL STP 13 11.396 42.007 -1.602 0.00 3.54
ATOM 7343 POL STP 13 9.863 41.945 -1.738 0.00 4.02
ATOM 5729 POL STP 13 8.495 38.991 -2.026 0.00 3.51
ATOM 9967 POL STP 13 8.642 38.693 -1.213 0.00 3.38
ATOM 7421 APOL STP 13 8.026 38.855 -2.372 0.00 3.21
ATOM 5747 POL STP 13 8.275 40.676 -3.811 0.00 4.73
ATOM 7421 APOL STP 13 7.609 40.212 -3.940 0.00 4.29
ATOM 5727 POL STP 13 8.331 41.052 -1.871 0.00 4.43
ATOM 5747 POL STP 13 8.395 41.535 -2.455 0.00 4.72
ATOM 9144 POL STP 13 8.237 40.988 -1.622 0.00 4.27
ATOM 9148 POL STP 13 8.425 40.763 -1.407 0.00 4.21
ATOM 5742 POL STP 13 8.225 41.093 -2.563 0.00 4.61
ATOM 5747 POL STP 13 8.150 40.558 -3.405 0.00 4.62
ATOM 7421 POL STP 13 7.729 40.274 -3.606 0.00 4.34
ATOM 9144 POL STP 13 7.968 41.216 -1.291 0.00 3.92
ATOM 9148 POL STP 13 8.440 40.742 -1.367 0.00 4.19
ATOM 9148 POL STP 13 8.439 40.703 -1.350 0.00 4.17
ATOM 9969 POL STP 13 8.446 40.704 -1.154 0.00 4.05
ATOM 9967 POL STP 13 8.457 40.588 -1.298 0.00 4.10
ATOM 9963 POL STP 13 8.439 40.638 -1.289 0.00 4.12
ATOM 7457 APOL STP 13 11.361 33.807 -2.192 0.00 3.21
ATOM 7623 APOL STP 13 11.269 33.242 -3.513 0.00 3.26
ATOM 7457 APOL STP 13 11.636 33.959 -2.120 0.00 3.07
ATOM 7398 APOL STP 13 10.433 33.897 -2.218 0.00 3.46
ATOM 7457 APOL STP 13 10.471 33.910 -2.246 0.00 3.46
ATOM 7398 APOL STP 13 10.279 33.754 -2.328 0.00 3.40
ATOM 8984 APOL STP 13 9.755 34.701 -1.478 0.00 3.07
ATOM 7462 APOL STP 13 10.453 33.606 -2.944 0.00 3.41
ATOM 7624 APOL STP 13 10.457 33.598 -2.963 0.00 3.41
ATOM 7626 APOL STP 13 10.452 33.603 -2.968 0.00 3.41
ATOM 7624 APOL STP 13 11.482 33.218 -3.815 0.00 3.19
ATOM 7627 POL STP 13 11.791 32.551 -4.255 0.00 3.03
ATOM 7624 APOL STP 13 11.497 33.256 -3.928 0.00 3.15
ATOM 7627 POL STP 13 11.805 32.536 -4.292 0.00 3.02
ATOM 4165 APOL STP 13 9.667 36.444 -0.993 0.00 3.20
ATOM 9967 APOL STP 13 9.490 36.849 -0.437 0.00 3.28
ATOM 8984 APOL STP 13 9.549 35.817 -1.046 0.00 3.06
ATOM 4174 APOL STP 13 10.147 36.082 -1.469 0.00 3.06
ATOM 7451 APOL STP 13 10.341 35.786 -1.696 0.00 3.03
ATOM 8985 POL STP 13 9.348 35.980 -0.554 0.00 3.01
ATOM 9967 APOL STP 13 9.430 36.752 -0.357 0.00 3.23
ATOM 9961 APOL STP 13 9.671 36.979 -0.243 0.00 3.17
TER
END

39
distro/test_data/fpocket/1a82a_out/pockets/pocket13_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 5.9166
HEADER 1 - Number of V. Vertices : 36
HEADER 2 - Mean alpha-sphere radius : 3.9983
HEADER 3 - Mean alpha-sphere SA : 0.5373
HEADER 4 - Mean B-factor : 0.3381
HEADER 5 - Hydrophobicity Score : 62.8750
HEADER 6 - Polarity Score : 2
HEADER 7 - Volume Score : 4.1250
HEADER 8 - Real volume (approximation) : 1435.6476
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 10.0000
HEADER 11 - Number of apolar alpha sphere : 11
HEADER 12 - Proportion of apolar alpha sphere : 0.3056
ATOM 15 NZ LYS A 2 19.459 40.058 19.704 1.00 25.70 N 0
ATOM 1672 CA ALA A 222 23.899 36.334 14.757 1.00 13.33 C 0
ATOM 1674 O ALA A 222 23.606 38.276 13.361 1.00 15.33 O 0
ATOM 1675 CB ALA A 222 25.420 36.225 14.634 1.00 14.07 C 0
ATOM 224 OH TYR A 31 20.860 37.583 22.182 1.00 10.66 O 0
ATOM 1666 O LEU A 221 21.323 35.875 15.553 1.00 9.83 O 0
ATOM 1687 O LEU A 224 19.709 39.037 15.058 1.00 16.48 O 0
ATOM 828 NE1 TRP A 111 16.744 34.938 20.665 1.00 4.62 N 0
ATOM 1668 CG LEU A 221 19.970 33.105 17.638 1.00 11.59 C 0
ATOM 13 CD LYS A 2 17.594 39.276 21.109 1.00 21.84 C 0
ATOM 1671 N ALA A 222 23.284 35.012 14.931 1.00 10.71 N 0
ATOM 1665 C LEU A 221 22.024 34.896 15.341 1.00 8.96 C 0
ATOM 208 CB ALA A 29 23.137 32.210 21.796 1.00 7.77 C 0
ATOM 1667 CB LEU A 221 21.331 33.049 16.946 1.00 9.54 C 0
ATOM 222 CE2 TYR A 31 20.619 35.223 22.516 1.00 5.76 C 0
ATOM 1670 CD2 LEU A 221 20.157 32.642 19.034 1.00 12.69 C 0
ATOM 38 OH TYR A 4 16.047 38.534 17.943 1.00 10.54 O 0
ATOM 1690 CD1 LEU A 224 16.311 35.273 15.551 1.00 10.06 C 0
ATOM 1688 CB LEU A 224 18.193 36.509 14.521 1.00 14.10 C 0
TER
END

57
distro/test_data/fpocket/1a82a_out/pockets/pocket13_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 5.9166
HEADER 1 - Number of V. Vertices : 36
HEADER 2 - Mean alpha-sphere radius : 3.9983
HEADER 3 - Mean alpha-sphere SA : 0.5373
HEADER 4 - Mean B-factor : 0.3381
HEADER 5 - Hydrophobicity Score : 62.8750
HEADER 6 - Polarity Score : 2
HEADER 7 - Volume Score : 4.1250
HEADER 8 - Real volume (approximation) : 1435.6476
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 10.0000
HEADER 11 - Number of apolar alpha sphere : 11
HEADER 12 - Proportion of apolar alpha sphere : 0.3056
ATOM 1889 POL STP 14 25.292 40.760 18.543 0.00 5.99
ATOM 1889 POL STP 14 25.282 39.932 19.157 0.00 5.85
ATOM 9430 POL STP 14 23.296 38.274 18.623 0.00 4.37
ATOM 10197 POL STP 14 22.868 39.027 17.672 0.00 4.10
ATOM 10196 POL STP 14 23.319 39.742 17.539 0.00 4.44
ATOM 3470 POL STP 14 19.568 36.488 18.948 0.00 3.65
ATOM 9430 POL STP 14 19.880 36.546 18.830 0.00 3.64
ATOM 4608 POL STP 14 19.089 36.863 19.593 0.00 3.22
ATOM 1976 POL STP 14 23.926 35.906 19.315 0.00 4.52
ATOM 2616 APOL STP 14 23.900 35.895 19.315 0.00 4.51
ATOM 2615 APOL STP 14 23.925 35.874 19.303 0.00 4.50
ATOM 1886 APOL STP 14 25.068 36.364 19.670 0.00 5.05
ATOM 1976 APOL STP 14 24.977 35.604 19.215 0.00 4.64
ATOM 1976 POL STP 14 24.162 36.002 19.360 0.00 4.62
ATOM 1976 POL STP 14 23.877 36.117 19.224 0.00 4.47
ATOM 9430 POL STP 14 23.860 36.135 19.214 0.00 4.46
ATOM 9426 POL STP 14 23.631 36.132 18.471 0.00 3.73
ATOM 2138 APOL STP 14 21.115 35.920 19.206 0.00 3.42
ATOM 2615 APOL STP 14 21.803 35.844 19.170 0.00 3.60
ATOM 9435 POL STP 14 21.667 35.894 19.123 0.00 3.59
ATOM 3470 POL STP 14 19.690 36.082 19.325 0.00 3.43
ATOM 3472 APOL STP 14 19.667 35.918 19.399 0.00 3.33
ATOM 9435 POL STP 14 21.717 35.883 19.129 0.00 3.60
ATOM 2616 APOL STP 14 23.487 35.710 19.438 0.00 4.24
ATOM 2616 APOL STP 14 22.802 35.103 19.587 0.00 3.65
ATOM 9433 POL STP 14 23.603 35.945 19.245 0.00 4.34
ATOM 9431 POL STP 14 19.166 36.607 18.448 0.00 3.68
ATOM 9458 POL STP 14 18.645 37.003 19.080 0.00 3.22
ATOM 9458 POL STP 14 19.151 36.613 18.436 0.00 3.68
ATOM 9458 POL STP 14 19.140 36.602 18.424 0.00 3.68
ATOM 9435 APOL STP 14 21.692 35.875 19.113 0.00 3.58
ATOM 9456 POL STP 14 18.504 36.165 18.010 0.00 3.41
ATOM 9456 APOL STP 14 18.600 36.240 17.919 0.00 3.43
ATOM 9458 POL STP 14 18.835 36.407 17.967 0.00 3.51
ATOM 10196 POL STP 14 19.060 37.088 17.705 0.00 3.35
ATOM 10196 POL STP 14 19.185 37.180 17.880 0.00 3.42
TER
END

68
distro/test_data/fpocket/1a82a_out/pockets/pocket1_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 2:
HEADER 0 - Pocket Score : 35.7339
HEADER 1 - Number of V. Vertices : 95
HEADER 2 - Mean alpha-sphere radius : 3.9096
HEADER 3 - Mean alpha-sphere SA : 0.4644
HEADER 4 - Mean B-factor : 0.1688
HEADER 5 - Hydrophobicity Score : 9.7895
HEADER 6 - Polarity Score : 15
HEADER 7 - Volume Score : 3.5789
HEADER 8 - Real volume (approximation) : 1921.8605
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 17.7391
HEADER 11 - Number of apolar alpha sphere : 23
HEADER 12 - Proportion of apolar alpha sphere : 0.2421
ATOM 586 O PRO A 79 -8.110 20.491 11.565 1.00 8.18 O 0
ATOM 591 CA THR A 80 -9.332 22.980 12.033 1.00 7.62 C 0
ATOM 593 O THR A 80 -8.157 24.692 13.255 1.00 6.95 O 0
ATOM 592 C THR A 80 -8.953 24.438 12.345 1.00 6.79 C 0
ATOM 88 OG1 THR A 11 -1.244 23.704 9.292 1.00 8.17 O 0
ATOM 590 N THR A 80 -8.694 22.112 13.025 1.00 6.58 N 0
ATOM 585 C PRO A 79 -8.143 20.939 12.715 1.00 8.13 C 0
ATOM 297 OG SER A 41 -5.971 24.044 15.043 1.00 6.64 O 0
ATOM 587 CB PRO A 79 -6.748 18.920 13.407 1.00 9.74 C 0
ATOM 98 OE2 GLU A 12 -0.020 18.502 9.541 1.00 35.30 O 0
ATOM 89 CG2 THR A 11 -2.001 23.852 6.983 1.00 9.24 C 0
ATOM 295 O SER A 41 -4.189 21.889 16.334 1.00 8.07 O 0
ATOM 97 OE1 GLU A 12 0.655 20.558 9.903 1.00 36.01 O 0
ATOM 301 O GLY A 42 -3.461 19.083 18.066 1.00 5.28 O 0
ATOM 392 OD1 ASP A 54 2.540 21.321 16.406 1.00 5.39 O 0
ATOM 299 CA GLY A 42 -5.460 19.485 16.826 1.00 6.21 C 0
ATOM 584 CA PRO A 79 -7.525 20.145 13.887 1.00 9.01 C 0
ATOM 597 N SER A 81 -9.481 25.395 11.588 1.00 4.82 N 0
ATOM 601 CB SER A 81 -9.777 27.688 10.740 1.00 2.78 C 0
ATOM 912 OG1 THR A 122 -3.795 30.523 10.048 1.00 5.39 O 0
ATOM 602 OG SER A 81 -9.305 29.021 10.810 1.00 5.71 O 0
ATOM 913 CG2 THR A 122 -5.483 30.337 11.733 1.00 2.91 C 0
ATOM 598 CA SER A 81 -9.157 26.802 11.834 1.00 3.93 C 0
ATOM 875 CA GLY A 118 -1.420 27.781 10.111 1.00 8.58 C 0
ATOM 87 CB THR A 11 -1.278 24.564 8.138 1.00 9.07 C 0
ATOM 609 CD PRO A 82 -7.433 28.262 13.677 1.00 2.11 C 0
ATOM 874 N GLY A 118 -1.194 27.705 11.546 1.00 7.11 N 0
ATOM 873 CB ALA A 117 -2.440 28.567 14.601 1.00 4.36 C 0
ATOM 871 C ALA A 117 -1.443 28.767 12.299 1.00 6.23 C 0
ATOM 608 CG PRO A 82 -6.818 28.621 15.031 1.00 4.47 C 0
ATOM 385 OG SER A 53 1.679 18.006 17.851 1.00 7.55 O 0
ATOM 379 ND2 ASN A 52 -1.685 21.391 18.900 1.00 2.03 N 0
ATOM 393 OD2 ASP A 54 2.111 23.426 15.950 1.00 4.43 O 0
ATOM 391 CG ASP A 54 2.422 22.509 16.748 1.00 4.03 C 0
ATOM 96 CD GLU A 12 0.659 19.502 9.222 1.00 30.59 C 0
ATOM 271 CE LYS A 37 0.431 26.100 17.626 1.00 5.91 C 0
ATOM 292 N SER A 41 -4.796 24.079 17.788 1.00 6.94 N 0
ATOM 288 CA ALA A 40 -3.545 25.605 19.226 1.00 7.28 C 0
ATOM 291 CB ALA A 40 -2.572 24.809 20.158 1.00 3.44 C 0
ATOM 289 C ALA A 40 -4.823 24.792 18.908 1.00 6.34 C 0
ATOM 285 CG1 VAL A 39 -5.522 29.471 18.419 1.00 2.72 C 0
ATOM 283 O VAL A 39 -2.369 28.004 18.499 1.00 5.19 O 0
ATOM 272 NZ LYS A 37 0.898 26.147 16.204 1.00 5.06 N 0
ATOM 118 NZ LYS A 15 2.291 26.727 10.585 1.00 7.84 N 0
ATOM 90 N GLU A 12 1.612 23.015 8.170 1.00 8.75 N 0
ATOM 870 CA ALA A 117 -1.144 28.636 13.779 1.00 6.49 C 0
ATOM 864 OE2 GLU A 115 3.688 25.806 14.872 1.00 6.44 O 0
ATOM 117 CE LYS A 15 2.755 27.569 11.730 1.00 6.36 C 0
TER
END

116
distro/test_data/fpocket/1a82a_out/pockets/pocket1_vert.pqr Normal file
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@@ -0,0 +1,116 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 2:
HEADER 0 - Pocket Score : 35.7339
HEADER 1 - Number of V. Vertices : 95
HEADER 2 - Mean alpha-sphere radius : 3.9096
HEADER 3 - Mean alpha-sphere SA : 0.4644
HEADER 4 - Mean B-factor : 0.1688
HEADER 5 - Hydrophobicity Score : 9.7895
HEADER 6 - Polarity Score : 15
HEADER 7 - Volume Score : 3.5789
HEADER 8 - Real volume (approximation) : 1921.8605
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 17.7391
HEADER 11 - Number of apolar alpha sphere : 23
HEADER 12 - Proportion of apolar alpha sphere : 0.2421
ATOM 1798 POL STP 2 -6.102 23.163 11.045 0.00 3.38
ATOM 4245 POL STP 2 -5.358 23.468 10.309 0.00 4.24
ATOM 1999 POL STP 2 -6.165 23.106 11.187 0.00 3.28
ATOM 3090 POL STP 2 -6.027 23.068 11.284 0.00 3.33
ATOM 3090 POL STP 2 -5.127 23.068 11.309 0.00 3.95
ATOM 3090 POL STP 2 -5.814 22.951 12.107 0.00 3.14
ATOM 4245 POL STP 2 -4.942 23.149 11.113 0.00 4.16
ATOM 4245 POL STP 2 -4.375 22.303 11.629 0.00 4.15
ATOM 4245 POL STP 2 -4.088 21.825 11.823 0.00 4.25
ATOM 4245 POL STP 2 -4.331 20.203 8.796 0.00 4.69
ATOM 4245 POL STP 2 -3.874 20.389 10.440 0.00 4.38
ATOM 3104 POL STP 2 -2.547 19.929 12.799 0.00 4.36
ATOM 4243 POL STP 2 -3.061 20.966 12.197 0.00 4.39
ATOM 3104 POL STP 2 -1.101 19.237 14.031 0.00 4.68
ATOM 9003 POL STP 2 -0.945 19.174 14.099 0.00 4.70
ATOM 9003 POL STP 2 -0.994 19.305 14.098 0.00 4.68
ATOM 3105 POL STP 2 -2.133 18.733 13.649 0.00 4.63
ATOM 3105 POL STP 2 -2.271 18.757 13.746 0.00 4.49
ATOM 4245 POL STP 2 -3.461 20.520 11.144 0.00 4.30
ATOM 3093 APOL STP 2 -4.393 21.789 12.331 0.00 3.86
ATOM 3105 POL STP 2 -4.368 21.701 12.594 0.00 3.75
ATOM 4245 POL STP 2 -4.063 21.872 11.911 0.00 4.26
ATOM 4243 POL STP 2 -3.876 21.794 12.069 0.00 4.28
ATOM 1798 APOL STP 2 -6.031 23.581 9.007 0.00 4.52
ATOM 1985 APOL STP 2 -6.377 23.771 8.538 0.00 4.64
ATOM 4245 POL STP 2 -5.686 23.566 9.456 0.00 4.45
ATOM 4245 POL STP 2 -5.533 24.996 9.498 0.00 4.48
ATOM 4245 POL STP 2 -5.379 25.327 9.809 0.00 4.47
ATOM 1997 POL STP 2 -6.025 27.195 9.145 0.00 4.11
ATOM 2689 APOL STP 2 -6.072 27.202 9.328 0.00 3.99
ATOM 2690 APOL STP 2 -5.973 27.095 9.186 0.00 4.15
ATOM 5881 APOL STP 2 -5.511 26.626 9.598 0.00 4.28
ATOM 2690 APOL STP 2 -5.735 26.427 8.510 0.00 4.79
ATOM 2690 APOL STP 2 -6.070 25.945 8.309 0.00 4.76
ATOM 2690 POL STP 2 -5.333 25.506 9.848 0.00 4.50
ATOM 4245 POL STP 2 -5.337 25.486 9.842 0.00 4.50
ATOM 5874 APOL STP 2 -5.310 25.536 9.877 0.00 4.50
ATOM 2690 APOL STP 2 -5.615 25.697 9.131 0.00 4.59
ATOM 4245 POL STP 2 -5.529 25.016 9.498 0.00 4.49
ATOM 5881 APOL STP 2 -5.616 26.151 8.852 0.00 4.67
ATOM 5881 APOL STP 2 -5.721 26.420 8.534 0.00 4.78
ATOM 5874 POL STP 2 -5.309 25.535 9.879 0.00 4.50
ATOM 5884 APOL STP 2 -5.183 26.256 10.856 0.00 4.13
ATOM 3109 POL STP 2 -4.730 26.040 11.901 0.00 3.92
ATOM 5884 POL STP 2 -4.921 26.149 11.313 0.00 4.05
ATOM 4243 POL STP 2 -4.514 25.225 11.342 0.00 4.15
ATOM 5889 POL STP 2 -4.503 26.310 12.493 0.00 3.71
ATOM 5874 POL STP 2 -4.577 25.299 11.214 0.00 4.17
ATOM 5884 APOL STP 2 -5.206 26.344 10.807 0.00 4.11
ATOM 5884 APOL STP 2 -4.882 26.528 11.327 0.00 3.88
ATOM 5885 APOL STP 2 -4.510 27.067 12.277 0.00 3.45
ATOM 7524 APOL STP 2 -4.385 27.270 12.270 0.00 3.30
ATOM 5891 APOL STP 2 -4.757 26.632 13.758 0.00 3.13
ATOM 9003 POL STP 2 -0.928 19.136 14.108 0.00 4.70
ATOM 9003 POL STP 2 -0.816 21.595 15.539 0.00 3.48
ATOM 9003 POL STP 2 -0.510 21.769 16.053 0.00 3.10
ATOM 9009 POL STP 2 -0.940 20.105 15.371 0.00 3.83
ATOM 9009 POL STP 2 -0.721 19.798 15.752 0.00 3.66
ATOM 5126 POL STP 2 -2.560 20.593 8.241 0.00 3.54
ATOM 5126 POL STP 2 -2.452 20.636 8.605 0.00 3.37
ATOM 9037 POL STP 2 -1.775 24.004 17.312 0.00 3.06
ATOM 9075 POL STP 2 -1.789 23.996 17.333 0.00 3.04
ATOM 9078 APOL STP 2 -1.771 24.005 17.322 0.00 3.05
ATOM 9037 POL STP 2 -1.736 23.869 16.878 0.00 3.20
ATOM 9043 POL STP 2 -1.232 23.489 16.312 0.00 3.36
ATOM 5897 APOL STP 2 -4.821 26.982 16.727 0.00 3.09
ATOM 7553 POL STP 2 -4.708 27.003 16.678 0.00 3.13
ATOM 5898 APOL STP 2 -4.742 26.993 16.722 0.00 3.10
ATOM 7553 POL STP 2 -4.708 27.002 16.682 0.00 3.13
ATOM 5892 POL STP 2 -4.534 26.679 16.019 0.00 3.16
ATOM 7553 POL STP 2 -4.495 26.923 16.391 0.00 3.18
ATOM 7553 POL STP 2 -3.028 26.044 16.238 0.00 3.06
ATOM 9036 APOL STP 2 -2.456 25.671 16.136 0.00 3.28
ATOM 9036 APOL STP 2 -2.446 25.742 16.183 0.00 3.24
ATOM 4242 POL STP 2 -1.135 22.355 13.361 0.00 4.29
ATOM 9001 POL STP 2 -0.830 21.221 13.825 0.00 4.25
ATOM 7540 POL STP 2 -1.450 23.703 13.576 0.00 4.29
ATOM 4241 POL STP 2 1.130 23.510 12.268 0.00 3.81
ATOM 7477 POL STP 2 1.358 23.521 11.619 0.00 3.50
ATOM 4241 POL STP 2 0.217 24.366 12.764 0.00 3.82
ATOM 7541 POL STP 2 0.300 24.548 12.879 0.00 3.74
ATOM 7540 POL STP 2 -0.472 24.183 13.103 0.00 3.92
ATOM 4242 POL STP 2 -2.111 24.043 13.388 0.00 4.20
ATOM 7540 POL STP 2 -2.029 24.403 13.876 0.00 4.13
ATOM 7540 POL STP 2 -1.653 23.944 13.554 0.00 4.29
ATOM 7540 POL STP 2 -2.379 24.859 15.119 0.00 3.68
ATOM 7540 POL STP 2 -2.401 24.927 15.128 0.00 3.68
ATOM 9037 POL STP 2 -1.966 24.393 15.994 0.00 3.37
ATOM 7540 POL STP 2 -2.097 24.575 13.964 0.00 4.06
ATOM 9036 POL STP 2 -2.382 25.460 15.893 0.00 3.37
ATOM 7540 POL STP 2 -1.744 25.066 13.970 0.00 3.62
ATOM 7541 POL STP 2 0.978 24.832 13.076 0.00 3.39
ATOM 7542 POL STP 2 1.060 25.258 13.140 0.00 3.19
ATOM 7542 POL STP 2 0.643 25.583 13.070 0.00 3.19
ATOM 9043 POL STP 2 -1.252 23.546 16.200 0.00 3.37
TER
END

67
distro/test_data/fpocket/1a82a_out/pockets/pocket2_atm.pdb Normal file
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@@ -0,0 +1,67 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 3:
HEADER 0 - Pocket Score : 33.9113
HEADER 1 - Number of V. Vertices : 92
HEADER 2 - Mean alpha-sphere radius : 4.1193
HEADER 3 - Mean alpha-sphere SA : 0.5263
HEADER 4 - Mean B-factor : 0.2909
HEADER 5 - Hydrophobicity Score : 20.8500
HEADER 6 - Polarity Score : 15
HEADER 7 - Volume Score : 4.3000
HEADER 8 - Real volume (approximation) : 1791.7023
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 17.4545
HEADER 11 - Number of apolar alpha sphere : 22
HEADER 12 - Proportion of apolar alpha sphere : 0.2391
ATOM 1596 OE2 GLU A 211 7.793 17.308 14.223 1.00 14.84 O 0
ATOM 96 CD GLU A 12 0.659 19.502 9.222 1.00 30.59 C 0
ATOM 98 OE2 GLU A 12 -0.020 18.502 9.541 1.00 35.30 O 0
ATOM 97 OE1 GLU A 12 0.655 20.558 9.903 1.00 36.01 O 0
ATOM 392 OD1 ASP A 54 2.540 21.321 16.406 1.00 5.39 O 0
ATOM 385 OG SER A 53 1.679 18.006 17.851 1.00 7.55 O 0
ATOM 864 OE2 GLU A 115 3.688 25.806 14.872 1.00 6.44 O 0
ATOM 110 N LYS A 15 6.851 25.012 10.765 1.00 5.78 N 0
ATOM 118 NZ LYS A 15 2.291 26.727 10.585 1.00 7.84 N 0
ATOM 114 CB LYS A 15 5.634 26.784 12.039 1.00 5.05 C 0
ATOM 119 N THR A 16 6.899 24.350 13.533 1.00 4.33 N 0
ATOM 393 OD2 ASP A 54 2.111 23.426 15.950 1.00 4.43 O 0
ATOM 124 OG1 THR A 16 4.980 23.289 15.475 1.00 4.03 O 0
ATOM 90 N GLU A 12 1.612 23.015 8.170 1.00 8.75 N 0
ATOM 106 N GLY A 14 6.579 23.217 8.534 1.00 7.70 N 0
ATOM 123 CB THR A 16 6.240 22.640 15.237 1.00 6.85 C 0
ATOM 107 CA GLY A 14 7.690 23.104 9.463 1.00 6.32 C 0
ATOM 126 N VAL A 17 9.095 22.478 13.766 1.00 2.00 N 0
ATOM 132 CG2 VAL A 17 9.967 19.707 12.668 1.00 4.51 C 0
ATOM 95 CG GLU A 12 1.495 19.429 7.943 1.00 25.04 C 0
ATOM 1326 CB VAL A 177 8.867 19.561 3.931 1.00 11.21 C 0
ATOM 1323 CA VAL A 177 10.250 18.886 4.205 1.00 11.34 C 0
ATOM 1327 CG1 VAL A 177 8.628 20.676 4.917 1.00 10.94 C 0
ATOM 1325 O VAL A 177 9.790 16.535 4.035 1.00 15.22 O 0
ATOM 1586 CG PRO A 210 11.076 16.124 12.323 1.00 19.61 C 0
ATOM 1312 OD1 ASN A 175 12.601 21.886 8.037 1.00 4.50 O 0
ATOM 1533 O PRO A 204 15.901 18.382 7.682 1.00 5.50 O 0
ATOM 1585 CB PRO A 210 12.511 16.567 12.434 1.00 18.25 C 0
ATOM 1551 N LEU A 206 14.978 15.501 7.995 1.00 9.94 N 0
ATOM 1317 O ASP A 176 12.885 18.604 5.015 1.00 8.34 O 0
ATOM 1555 CB LEU A 206 15.585 15.429 10.366 1.00 9.12 C 0
ATOM 131 CG1 VAL A 17 12.143 20.808 12.118 1.00 4.73 C 0
ATOM 1557 CD1 LEU A 206 17.024 17.400 11.006 1.00 10.33 C 0
ATOM 1528 CG2 ILE A 203 15.575 21.141 9.998 1.00 2.10 C 0
ATOM 1554 O LEU A 206 13.061 14.154 10.139 1.00 19.69 O 0
ATOM 1543 CD1 TRP A 205 12.708 14.788 4.780 1.00 9.28 C 0
ATOM 1545 NE1 TRP A 205 12.113 13.547 4.801 1.00 8.76 N 0
ATOM 1562 O ALA A 207 10.990 11.571 10.357 1.00 26.60 O 0
ATOM 1560 CA ALA A 207 12.755 11.742 8.736 1.00 24.38 C 0
ATOM 1313 ND2 ASN A 175 10.407 21.982 7.642 1.00 2.64 N 0
ATOM 1621 CG2 THR A 215 17.125 19.852 13.736 1.00 3.60 C 0
ATOM 1584 O PRO A 210 13.480 18.071 15.038 1.00 15.86 O 0
ATOM 130 CB VAL A 17 10.643 21.047 12.426 1.00 3.37 C 0
ATOM 93 O GLU A 12 3.908 21.286 6.038 1.00 9.32 O 0
ATOM 92 C GLU A 12 3.625 22.082 6.922 1.00 8.96 C 0
ATOM 91 CA GLU A 12 2.404 21.834 7.815 1.00 10.88 C 0
ATOM 99 N VAL A 13 4.345 23.175 7.145 1.00 6.68 N 0
TER
END

113
distro/test_data/fpocket/1a82a_out/pockets/pocket2_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 3:
HEADER 0 - Pocket Score : 33.9113
HEADER 1 - Number of V. Vertices : 92
HEADER 2 - Mean alpha-sphere radius : 4.1193
HEADER 3 - Mean alpha-sphere SA : 0.5263
HEADER 4 - Mean B-factor : 0.2909
HEADER 5 - Hydrophobicity Score : 20.8500
HEADER 6 - Polarity Score : 15
HEADER 7 - Volume Score : 4.3000
HEADER 8 - Real volume (approximation) : 1791.7023
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 17.4545
HEADER 11 - Number of apolar alpha sphere : 22
HEADER 12 - Proportion of apolar alpha sphere : 0.2391
ATOM 5123 POL STP 3 3.386 17.991 12.740 0.00 4.70
ATOM 9003 POL STP 3 3.211 17.997 13.032 0.00 4.78
ATOM 9003 POL STP 3 3.062 17.707 13.207 0.00 4.86
ATOM 8747 POL STP 3 3.735 23.781 11.952 0.00 3.55
ATOM 8747 POL STP 3 3.786 23.789 11.989 0.00 3.52
ATOM 7505 POL STP 3 2.925 23.058 12.050 0.00 4.00
ATOM 7505 POL STP 3 3.154 23.014 11.893 0.00 4.03
ATOM 7505 POL STP 3 2.928 23.081 12.064 0.00 3.99
ATOM 8999 POL STP 3 2.964 21.742 12.664 0.00 3.79
ATOM 7505 POL STP 3 3.569 23.375 11.919 0.00 3.83
ATOM 8752 POL STP 3 3.469 23.052 11.746 0.00 4.03
ATOM 8756 POL STP 3 3.649 22.670 11.678 0.00 4.07
ATOM 8747 POL STP 3 3.637 23.518 11.927 0.00 3.73
ATOM 8752 POL STP 3 3.563 23.315 11.880 0.00 3.86
ATOM 7049 POL STP 3 4.280 21.671 11.670 0.00 4.18
ATOM 7504 POL STP 3 4.261 21.692 11.682 0.00 4.18
ATOM 8756 POL STP 3 4.062 22.113 11.584 0.00 4.11
ATOM 5864 POL STP 3 6.339 21.271 12.064 0.00 3.46
ATOM 5864 APOL STP 3 6.257 20.550 11.986 0.00 3.87
ATOM 7049 POL STP 3 4.726 21.508 11.678 0.00 4.03
ATOM 5864 POL STP 3 6.968 20.212 13.403 0.00 3.13
ATOM 3743 POL STP 3 5.117 19.444 10.972 0.00 4.72
ATOM 5123 POL STP 3 4.874 19.063 11.087 0.00 4.63
ATOM 5864 POL STP 3 4.967 19.969 11.615 0.00 4.68
ATOM 7047 POL STP 3 5.113 19.453 10.965 0.00 4.71
ATOM 7047 POL STP 3 5.381 19.149 10.607 0.00 4.72
ATOM 8999 POL STP 3 4.217 19.572 12.556 0.00 4.55
ATOM 7049 POL STP 3 4.703 20.698 11.607 0.00 4.39
ATOM 5864 APOL STP 3 5.892 20.191 11.865 0.00 4.18
ATOM 3856 APOL STP 3 8.324 17.842 6.896 0.00 3.47
ATOM 3856 APOL STP 3 8.797 17.633 8.498 0.00 4.70
ATOM 2747 POL STP 3 12.191 18.093 8.857 0.00 3.90
ATOM 2810 POL STP 3 12.132 18.071 8.829 0.00 3.92
ATOM 2747 POL STP 3 13.548 17.749 9.694 0.00 3.16
ATOM 2802 POL STP 3 12.184 18.090 8.813 0.00 3.90
ATOM 3709 POL STP 3 12.678 18.501 9.360 0.00 3.64
ATOM 2747 APOL STP 3 14.076 18.187 10.238 0.00 3.15
ATOM 2747 APOL STP 3 14.063 18.347 10.289 0.00 3.19
ATOM 3709 APOL STP 3 14.380 18.812 11.561 0.00 3.05
ATOM 3709 APOL STP 3 13.368 18.600 9.890 0.00 3.37
ATOM 2662 POL STP 3 11.702 17.562 8.712 0.00 3.94
ATOM 2810 POL STP 3 11.683 17.630 8.685 0.00 3.98
ATOM 2805 POL STP 3 11.632 17.561 8.650 0.00 3.98
ATOM 2802 POL STP 3 11.379 16.582 7.808 0.00 3.76
ATOM 2665 POL STP 3 9.423 14.753 7.929 0.00 4.30
ATOM 2665 POL STP 3 8.940 15.177 8.354 0.00 4.61
ATOM 2771 POL STP 3 10.087 14.216 7.872 0.00 3.74
ATOM 2665 POL STP 3 10.176 15.289 7.735 0.00 3.92
ATOM 2802 POL STP 3 10.935 16.601 7.840 0.00 3.97
ATOM 2805 POL STP 3 10.563 16.991 8.192 0.00 4.25
ATOM 3856 POL STP 3 10.300 17.357 8.251 0.00 4.33
ATOM 2808 POL STP 3 11.178 18.092 8.717 0.00 4.11
ATOM 5048 POL STP 3 11.116 18.423 9.140 0.00 3.93
ATOM 2810 POL STP 3 11.544 18.052 8.795 0.00 4.05
ATOM 3856 POL STP 3 10.301 17.716 8.373 0.00 4.33
ATOM 3710 APOL STP 3 11.413 18.378 9.186 0.00 3.88
ATOM 3709 APOL STP 3 14.669 19.061 12.069 0.00 3.07
ATOM 3709 APOL STP 3 14.580 18.880 12.235 0.00 3.11
ATOM 5052 APOL STP 3 14.590 18.860 12.253 0.00 3.10
ATOM 5050 APOL STP 3 14.577 18.880 12.246 0.00 3.11
ATOM 3709 POL STP 3 13.105 18.888 9.510 0.00 3.38
ATOM 5047 APOL STP 3 11.346 18.423 9.872 0.00 3.37
ATOM 5048 APOL STP 3 11.164 18.434 9.172 0.00 3.91
ATOM 3856 APOL STP 3 8.816 17.649 8.501 0.00 4.69
ATOM 5048 APOL STP 3 8.628 17.705 8.597 0.00 4.73
ATOM 5047 APOL STP 3 10.659 19.678 9.669 0.00 3.08
ATOM 5048 POL STP 3 11.111 18.549 9.197 0.00 3.83
ATOM 2718 POL STP 3 6.944 17.058 8.756 0.00 5.54
ATOM 3732 POL STP 3 6.559 16.965 8.688 0.00 5.68
ATOM 5049 APOL STP 3 7.022 17.187 8.810 0.00 5.47
ATOM 5126 POL STP 3 6.461 16.985 8.465 0.00 5.56
ATOM 5128 POL STP 3 6.555 17.167 8.761 0.00 5.60
ATOM 5048 APOL STP 3 7.603 18.519 8.876 0.00 4.62
ATOM 5128 APOL STP 3 6.712 18.006 8.966 0.00 5.21
ATOM 5128 POL STP 3 6.650 17.599 8.926 0.00 5.43
ATOM 5126 POL STP 3 6.166 17.191 7.109 0.00 4.80
ATOM 7049 POL STP 3 6.712 18.143 8.893 0.00 5.09
ATOM 5128 POL STP 3 6.373 18.090 9.296 0.00 5.19
ATOM 7047 POL STP 3 6.283 18.133 9.359 0.00 5.16
ATOM 7047 POL STP 3 6.366 18.094 9.301 0.00 5.18
ATOM 7047 POL STP 3 5.563 19.096 9.385 0.00 4.33
ATOM 7047 APOL STP 3 5.232 19.488 9.715 0.00 4.14
ATOM 7047 POL STP 3 4.995 19.636 10.809 0.00 4.53
ATOM 8743 POL STP 3 4.886 22.030 11.549 0.00 3.66
ATOM 8756 POL STP 3 3.840 22.408 11.658 0.00 4.08
ATOM 8999 POL STP 3 3.852 20.583 12.543 0.00 4.15
ATOM 7477 POL STP 3 3.958 23.050 10.263 0.00 3.14
ATOM 8752 POL STP 3 3.928 23.741 10.290 0.00 3.22
ATOM 8752 POL STP 3 3.910 22.775 11.069 0.00 3.71
ATOM 8752 POL STP 3 3.880 23.983 10.200 0.00 3.19
ATOM 8756 POL STP 3 4.031 22.164 11.546 0.00 4.08
ATOM 8756 POL STP 3 3.765 22.534 11.549 0.00 4.04
TER
END

66
distro/test_data/fpocket/1a82a_out/pockets/pocket3_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 26.2826
HEADER 1 - Number of V. Vertices : 71
HEADER 2 - Mean alpha-sphere radius : 4.2765
HEADER 3 - Mean alpha-sphere SA : 0.6630
HEADER 4 - Mean B-factor : 0.0668
HEADER 5 - Hydrophobicity Score : 27.3125
HEADER 6 - Polarity Score : 12
HEADER 7 - Volume Score : 4.0625
HEADER 8 - Real volume (approximation) : 2560.1013
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 25.0323
HEADER 11 - Number of apolar alpha sphere : 31
HEADER 12 - Proportion of apolar alpha sphere : 0.4366
ATOM 89 CG2 THR A 11 -2.001 23.852 6.983 1.00 9.24 C 0
ATOM 586 O PRO A 79 -8.110 20.491 11.565 1.00 8.18 O 0
ATOM 591 CA THR A 80 -9.332 22.980 12.033 1.00 7.62 C 0
ATOM 595 OG1 THR A 80 -11.486 23.467 10.923 1.00 7.71 O 0
ATOM 597 N SER A 81 -9.481 25.395 11.588 1.00 4.82 N 0
ATOM 912 OG1 THR A 122 -3.795 30.523 10.048 1.00 5.39 O 0
ATOM 601 CB SER A 81 -9.777 27.688 10.740 1.00 2.78 C 0
ATOM 602 OG SER A 81 -9.305 29.021 10.810 1.00 5.71 O 0
ATOM 81 OD1 ASP A 10 -1.189 26.111 4.252 1.00 10.44 O 0
ATOM 878 N GLY A 119 -1.083 29.624 8.580 1.00 7.92 N 0
ATOM 87 CB THR A 11 -1.278 24.564 8.138 1.00 9.07 C 0
ATOM 875 CA GLY A 118 -1.420 27.781 10.111 1.00 8.58 C 0
ATOM 83 N THR A 11 0.200 25.838 6.579 1.00 8.65 N 0
ATOM 907 N THR A 122 -4.533 33.188 9.431 1.00 2.01 N 0
ATOM 879 CA GLY A 119 -0.316 30.641 7.890 1.00 3.55 C 0
ATOM 900 CB PHE A 121 -4.580 35.531 6.670 1.00 4.99 C 0
ATOM 896 N PHE A 121 -2.628 34.633 7.781 1.00 3.74 N 0
ATOM 898 C PHE A 121 -4.997 34.194 8.708 1.00 4.72 C 0
ATOM 880 C GLY A 119 -0.576 32.010 8.481 1.00 3.42 C 0
ATOM 920 CD PRO A 123 -8.377 32.263 9.691 1.00 2.46 C 0
ATOM 908 CA THR A 122 -5.424 32.281 10.154 1.00 2.70 C 0
ATOM 899 O PHE A 121 -6.199 34.468 8.652 1.00 8.79 O 0
ATOM 882 N TRP A 120 -0.121 33.043 7.780 1.00 2.08 N 0
ATOM 913 CG2 THR A 122 -5.483 30.337 11.733 1.00 2.91 C 0
ATOM 886 CB TRP A 120 0.363 35.370 7.203 1.00 2.43 C 0
ATOM 888 CD1 TRP A 120 -0.275 37.834 7.134 1.00 3.29 C 0
ATOM 1209 CB VAL A 161 0.789 40.063 3.432 1.00 6.88 C 0
ATOM 903 CD2 PHE A 121 -3.674 37.083 4.936 1.00 5.38 C 0
ATOM 1185 CA THR A 158 3.594 36.282 2.920 1.00 3.92 C 0
ATOM 905 CE2 PHE A 121 -3.367 38.363 4.481 1.00 6.94 C 0
ATOM 1211 CG2 VAL A 161 -0.044 39.970 2.128 1.00 6.14 C 0
ATOM 1210 CG1 VAL A 161 -0.110 40.220 4.605 1.00 10.25 C 0
ATOM 887 CG TRP A 120 0.426 36.792 7.645 1.00 3.06 C 0
ATOM 1189 OG1 THR A 158 3.018 33.957 3.279 1.00 2.68 O 0
ATOM 1179 O LEU A 157 2.659 38.087 1.028 1.00 2.17 O 0
ATOM 1182 CD1 LEU A 157 0.248 34.108 -2.289 1.00 6.51 C 0
ATOM 1180 CB LEU A 157 1.782 35.543 -0.968 1.00 3.20 C 0
ATOM 1183 CD2 LEU A 157 0.604 36.472 -2.961 1.00 6.78 C 0
ATOM 1178 C LEU A 157 2.997 36.966 0.656 1.00 3.81 C 0
ATOM 1184 N THR A 158 3.497 36.042 1.478 1.00 3.48 N 0
ATOM 1158 CG HIS A 154 2.313 29.456 -0.752 1.00 3.82 C 0
ATOM 71 O THR A 9 1.937 29.305 3.053 1.00 7.52 O 0
ATOM 1157 CB HIS A 154 3.527 30.169 -0.248 1.00 2.88 C 0
ATOM 1160 CD2 HIS A 154 1.213 29.918 -1.399 1.00 4.65 C 0
ATOM 1156 O HIS A 154 4.255 33.247 0.716 1.00 3.17 O 0
ATOM 1154 CA HIS A 154 3.737 31.538 -0.887 1.00 3.66 C 0
TER
END

92
distro/test_data/fpocket/1a82a_out/pockets/pocket3_vert.pqr Normal file
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@@ -0,0 +1,92 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 26.2826
HEADER 1 - Number of V. Vertices : 71
HEADER 2 - Mean alpha-sphere radius : 4.2765
HEADER 3 - Mean alpha-sphere SA : 0.6630
HEADER 4 - Mean B-factor : 0.0668
HEADER 5 - Hydrophobicity Score : 27.3125
HEADER 6 - Polarity Score : 12
HEADER 7 - Volume Score : 4.0625
HEADER 8 - Real volume (approximation) : 2560.1013
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 25.0323
HEADER 11 - Number of apolar alpha sphere : 31
HEADER 12 - Proportion of apolar alpha sphere : 0.4366
ATOM 1797 POL STP 4 -7.790 23.210 6.390 0.00 5.85
ATOM 1986 POL STP 4 -7.783 23.293 6.414 0.00 5.84
ATOM 1997 POL STP 4 -6.575 27.561 5.890 0.00 5.81
ATOM 1997 POL STP 4 -6.441 27.334 6.123 0.00 5.71
ATOM 1997 POL STP 4 -4.653 27.506 6.796 0.00 4.52
ATOM 2009 POL STP 4 -3.687 27.316 6.926 0.00 3.85
ATOM 5884 POL STP 4 -4.537 27.412 7.068 0.00 4.37
ATOM 2008 POL STP 4 -2.780 27.280 6.933 0.00 3.33
ATOM 5884 APOL STP 4 -3.931 27.312 7.081 0.00 3.96
ATOM 2583 POL STP 4 -4.325 30.911 5.120 0.00 4.88
ATOM 3001 POL STP 4 -4.333 31.273 5.427 0.00 4.44
ATOM 1997 POL STP 4 -4.953 30.318 4.521 0.00 5.65
ATOM 2583 POL STP 4 -4.615 30.474 4.386 0.00 5.55
ATOM 2334 POL STP 4 -4.694 30.575 4.841 0.00 5.28
ATOM 2583 POL STP 4 -4.453 30.770 5.003 0.00 5.05
ATOM 2583 POL STP 4 -3.979 31.016 5.892 0.00 4.19
ATOM 2994 POL STP 4 -5.042 30.456 4.747 0.00 5.45
ATOM 5562 POL STP 4 -3.254 31.272 7.075 0.00 3.11
ATOM 5562 POL STP 4 -3.446 31.367 6.770 0.00 3.40
ATOM 2861 POL STP 4 -6.155 30.263 5.243 0.00 5.36
ATOM 3003 APOL STP 4 -6.174 30.376 5.360 0.00 5.21
ATOM 2996 POL STP 4 -6.155 30.246 5.168 0.00 5.43
ATOM 3003 APOL STP 4 -6.267 30.835 5.940 0.00 4.53
ATOM 5563 POL STP 4 -3.469 31.446 6.576 0.00 3.51
ATOM 5563 POL STP 4 -2.578 31.941 5.821 0.00 3.33
ATOM 2858 POL STP 4 -6.714 29.501 8.709 0.00 3.37
ATOM 2858 APOL STP 4 -6.697 29.550 8.732 0.00 3.33
ATOM 4046 APOL STP 4 -0.201 36.440 3.641 0.00 3.76
ATOM 4163 APOL STP 4 -0.181 36.362 3.546 0.00 3.83
ATOM 3304 APOL STP 4 -0.308 36.510 3.465 0.00 3.72
ATOM 4163 APOL STP 4 -0.218 36.352 3.418 0.00 3.84
ATOM 4046 APOL STP 4 -0.279 36.590 3.709 0.00 3.64
ATOM 4044 APOL STP 4 -0.378 36.948 3.896 0.00 3.36
ATOM 4163 APOL STP 4 0.056 36.510 3.757 0.00 3.64
ATOM 7246 APOL STP 4 1.310 36.863 4.778 0.00 3.00
ATOM 7387 APOL STP 4 -0.438 35.996 2.767 0.00 4.04
ATOM 4309 APOL STP 4 0.367 36.841 3.010 0.00 3.28
ATOM 7382 APOL STP 4 -0.248 36.051 3.430 0.00 3.88
ATOM 3305 APOL STP 4 -2.255 36.046 0.844 0.00 4.45
ATOM 3305 APOL STP 4 -1.464 36.110 1.559 0.00 4.15
ATOM 2503 APOL STP 4 -2.348 36.564 0.388 0.00 4.46
ATOM 3305 APOL STP 4 -2.368 36.462 0.522 0.00 4.50
ATOM 3299 APOL STP 4 -2.549 36.583 0.349 0.00 4.57
ATOM 4175 APOL STP 4 -0.598 35.863 2.423 0.00 4.16
ATOM 7387 APOL STP 4 -0.591 35.843 2.434 0.00 4.16
ATOM 7387 APOL STP 4 -0.572 35.869 2.464 0.00 4.15
ATOM 4308 APOL STP 4 -0.507 36.083 2.161 0.00 3.91
ATOM 4309 APOL STP 4 -0.416 35.975 2.571 0.00 4.04
ATOM 7387 APOL STP 4 -0.428 35.963 2.570 0.00 4.05
ATOM 7387 POL STP 4 -0.212 35.704 2.272 0.00 3.81
ATOM 7387 POL STP 4 -0.219 35.900 2.496 0.00 3.86
ATOM 7348 APOL STP 4 1.229 31.528 1.147 0.00 3.01
ATOM 7387 POL STP 4 1.131 32.038 1.233 0.00 3.38
ATOM 2966 POL STP 4 -1.502 33.639 3.841 0.00 4.22
ATOM 5695 POL STP 4 -2.293 32.393 3.059 0.00 5.24
ATOM 7382 POL STP 4 -1.385 33.546 3.562 0.00 4.43
ATOM 5695 POL STP 4 -2.511 32.247 3.013 0.00 5.33
ATOM 5696 POL STP 4 -2.917 31.675 3.265 0.00 5.41
ATOM 7382 POL STP 4 -1.936 32.665 2.999 0.00 5.13
ATOM 5696 POL STP 4 -2.647 31.834 3.347 0.00 5.24
ATOM 5696 POL STP 4 -3.406 31.223 3.162 0.00 5.68
ATOM 7382 POL STP 4 -2.077 32.731 2.305 0.00 5.33
ATOM 7382 APOL STP 4 -1.492 34.117 2.052 0.00 4.68
ATOM 7386 POL STP 4 -0.618 32.428 1.571 0.00 4.30
ATOM 7376 APOL STP 4 1.168 32.791 0.404 0.00 3.14
ATOM 7383 POL STP 4 0.809 32.746 0.870 0.00 3.49
ATOM 7374 APOL STP 4 1.149 32.056 1.193 0.00 3.36
ATOM 7376 APOL STP 4 0.904 32.593 0.700 0.00 3.41
ATOM 7387 POL STP 4 1.136 32.051 1.220 0.00 3.38
ATOM 7386 POL STP 4 0.764 32.601 0.888 0.00 3.55
ATOM 7387 POL STP 4 1.218 32.016 1.270 0.00 3.32
TER
END

43
distro/test_data/fpocket/1a82a_out/pockets/pocket4_atm.pdb Normal file
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@@ -0,0 +1,43 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 15.9295
HEADER 1 - Number of V. Vertices : 39
HEADER 2 - Mean alpha-sphere radius : 3.1773
HEADER 3 - Mean alpha-sphere SA : 0.4130
HEADER 4 - Mean B-factor : 0.0442
HEADER 5 - Hydrophobicity Score : 35.6667
HEADER 6 - Polarity Score : 8
HEADER 7 - Volume Score : 4.3333
HEADER 8 - Real volume (approximation) : 421.2970
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 13.8667
HEADER 11 - Number of apolar alpha sphere : 15
HEADER 12 - Proportion of apolar alpha sphere : 0.3846
ATOM 869 N ALA A 117 -0.378 29.838 14.095 1.00 6.77 N 0
ATOM 62 OG1 THR A 7 2.979 32.928 9.475 1.00 4.27 O 0
ATOM 866 CA GLY A 116 1.436 31.096 15.091 1.00 7.88 C 0
ATOM 877 O GLY A 118 0.691 28.910 9.774 1.00 9.10 O 0
ATOM 867 C GLY A 116 0.721 29.790 14.838 1.00 7.96 C 0
ATOM 116 CD LYS A 15 3.883 28.454 11.288 1.00 5.42 C 0
ATOM 881 O GLY A 119 -1.252 32.132 9.510 1.00 3.78 O 0
ATOM 58 CA THR A 7 4.888 32.069 10.730 1.00 6.00 C 0
ATOM 49 CZ PHE A 5 2.090 34.289 14.465 1.00 4.33 C 0
ATOM 872 O ALA A 117 -1.837 29.839 11.833 1.00 5.63 O 0
ATOM 53 O VAL A 6 4.985 31.558 13.469 1.00 3.04 O 0
ATOM 48 CE2 PHE A 5 2.927 34.730 13.460 1.00 3.06 C 0
ATOM 973 CG PHE A 130 -2.331 34.037 14.893 1.00 4.21 C 0
ATOM 975 CD2 PHE A 130 -2.614 32.709 15.157 1.00 6.32 C 0
ATOM 972 CB PHE A 130 -2.906 34.705 13.685 1.00 4.43 C 0
ATOM 892 CE3 TRP A 120 2.117 36.767 9.631 1.00 3.93 C 0
ATOM 883 CA TRP A 120 -0.245 34.418 8.247 1.00 3.00 C 0
ATOM 885 O TRP A 120 -1.866 35.434 9.761 1.00 2.22 O 0
ATOM 970 C PHE A 130 -2.760 37.201 13.549 1.00 2.27 C 0
ATOM 979 N ALA A 131 -2.800 37.530 12.258 1.00 3.63 N 0
ATOM 1012 CG2 VAL A 134 1.284 37.701 14.612 1.00 2.03 C 0
ATOM 980 CA ALA A 131 -2.050 38.659 11.736 1.00 2.81 C 0
ATOM 894 CZ3 TRP A 120 2.705 37.594 10.579 1.00 4.40 C 0
TER
END

60
distro/test_data/fpocket/1a82a_out/pockets/pocket4_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 15.9295
HEADER 1 - Number of V. Vertices : 39
HEADER 2 - Mean alpha-sphere radius : 3.1773
HEADER 3 - Mean alpha-sphere SA : 0.4130
HEADER 4 - Mean B-factor : 0.0442
HEADER 5 - Hydrophobicity Score : 35.6667
HEADER 6 - Polarity Score : 8
HEADER 7 - Volume Score : 4.3333
HEADER 8 - Real volume (approximation) : 421.2970
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 13.8667
HEADER 11 - Number of apolar alpha sphere : 15
HEADER 12 - Proportion of apolar alpha sphere : 0.3846
ATOM 4064 POL STP 5 1.463 31.296 11.845 0.00 3.25
ATOM 4974 POL STP 5 1.817 30.597 12.083 0.00 3.07
ATOM 4064 POL STP 5 1.974 31.009 11.892 0.00 3.25
ATOM 5563 POL STP 5 1.074 31.507 11.703 0.00 3.26
ATOM 5563 POL STP 5 1.001 31.905 11.917 0.00 3.30
ATOM 4974 APOL STP 5 1.824 30.593 12.083 0.00 3.07
ATOM 5594 APOL STP 5 2.077 31.046 11.932 0.00 3.22
ATOM 4974 POL STP 5 1.799 30.483 12.103 0.00 3.02
ATOM 9893 POL STP 5 0.355 32.503 12.339 0.00 3.27
ATOM 9893 POL STP 5 0.923 32.326 12.033 0.00 3.34
ATOM 5563 POL STP 5 0.882 31.389 11.681 0.00 3.13
ATOM 7247 APOL STP 5 2.230 31.021 12.048 0.00 3.15
ATOM 7250 POL STP 5 2.201 31.669 12.169 0.00 3.07
ATOM 8820 POL STP 5 2.209 32.007 12.282 0.00 3.05
ATOM 9893 APOL STP 5 1.569 32.222 12.176 0.00 3.13
ATOM 9893 APOL STP 5 -0.199 32.752 13.033 0.00 3.11
ATOM 6873 POL STP 5 -0.753 32.551 12.736 0.00 3.06
ATOM 6874 POL STP 5 -0.536 32.679 12.597 0.00 3.22
ATOM 9893 POL STP 5 -0.244 32.812 12.608 0.00 3.33
ATOM 6874 POL STP 5 -0.866 32.691 12.526 0.00 3.09
ATOM 9893 APOL STP 5 -0.274 33.133 12.488 0.00 3.29
ATOM 8819 APOL STP 5 0.728 34.449 11.234 0.00 3.14
ATOM 8820 POL STP 5 0.583 34.051 11.346 0.00 3.23
ATOM 8819 APOL STP 5 0.814 34.392 11.185 0.00 3.12
ATOM 8820 POL STP 5 0.594 34.043 11.340 0.00 3.23
ATOM 9893 POL STP 5 0.214 33.948 11.805 0.00 3.27
ATOM 9893 POL STP 5 0.810 32.921 11.850 0.00 3.22
ATOM 9893 POL STP 5 -0.151 33.858 12.090 0.00 3.29
ATOM 9356 POL STP 5 -0.260 35.737 12.410 0.00 3.11
ATOM 9373 POL STP 5 -0.097 35.797 12.421 0.00 3.21
ATOM 9369 APOL STP 5 -0.097 35.730 12.452 0.00 3.23
ATOM 9893 APOL STP 5 -0.057 35.673 12.452 0.00 3.25
ATOM 7232 POL STP 5 0.096 36.411 11.978 0.00 3.12
ATOM 9373 POL STP 5 0.111 36.370 12.018 0.00 3.14
ATOM 9371 APOL STP 5 0.114 36.414 12.010 0.00 3.13
ATOM 10131 APOL STP 5 0.188 36.604 11.987 0.00 3.05
ATOM 9373 APOL STP 5 0.260 35.936 12.124 0.00 3.22
ATOM 9893 APOL STP 5 0.010 35.691 12.400 0.00 3.25
ATOM 10132 APOL STP 5 0.609 36.120 12.148 0.00 3.00
TER
END

52
distro/test_data/fpocket/1a82a_out/pockets/pocket5_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 15.2010
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 4.0126
HEADER 3 - Mean alpha-sphere SA : 0.6321
HEADER 4 - Mean B-factor : 0.1164
HEADER 5 - Hydrophobicity Score : 3.9167
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 3.0833
HEADER 8 - Real volume (approximation) : 1863.2600
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 14.0000
HEADER 11 - Number of apolar alpha sphere : 15
HEADER 12 - Proportion of apolar alpha sphere : 0.2830
ATOM 684 CB PRO A 92 -14.335 34.237 23.319 1.00 6.04 C 0
ATOM 690 O ILE A 93 -10.362 35.929 21.010 1.00 6.90 O 0
ATOM 933 CB SER A 125 -13.058 36.042 16.356 1.00 5.68 C 0
ATOM 702 OE1 GLU A 94 -11.204 39.832 24.343 1.00 15.70 O 0
ATOM 934 OG SER A 125 -12.938 37.339 15.786 1.00 4.09 O 0
ATOM 948 OG1 THR A 127 -14.315 40.434 14.980 1.00 3.37 O 0
ATOM 939 CB ASP A 126 -16.725 36.089 12.726 1.00 7.89 C 0
ATOM 935 N ASP A 126 -14.580 35.681 13.901 1.00 3.77 N 0
ATOM 681 CA PRO A 92 -13.702 33.009 22.633 1.00 5.13 C 0
ATOM 643 CA ALA A 87 -17.158 29.400 17.931 1.00 4.76 C 0
ATOM 641 OG SER A 86 -13.301 30.691 19.698 1.00 8.22 O 0
ATOM 646 CB ALA A 87 -17.547 29.963 16.563 1.00 3.76 C 0
ATOM 685 CG PRO A 92 -15.621 33.744 23.798 1.00 7.54 C 0
ATOM 680 N PRO A 92 -14.299 31.877 23.360 1.00 5.06 N 0
ATOM 667 C GLY A 90 -17.026 29.180 23.701 1.00 6.91 C 0
ATOM 686 CD PRO A 92 -15.294 32.362 24.331 1.00 5.52 C 0
ATOM 666 CA GLY A 90 -18.140 28.746 22.761 1.00 7.12 C 0
ATOM 669 N ARG A 91 -15.796 29.139 23.215 1.00 4.99 N 0
ATOM 639 O SER A 86 -15.771 28.720 20.230 1.00 6.15 O 0
ATOM 645 O ALA A 87 -18.939 28.356 19.137 1.00 7.80 O 0
ATOM 642 N ALA A 87 -15.735 29.043 17.983 1.00 5.25 N 0
ATOM 613 O HIS A 83 -14.353 29.872 15.328 1.00 2.43 O 0
ATOM 687 N ILE A 93 -11.509 33.450 21.658 1.00 3.60 N 0
ATOM 924 O LEU A 124 -11.175 33.143 16.797 1.00 5.31 O 0
ATOM 930 CA SER A 125 -12.775 34.928 15.345 1.00 4.26 C 0
ATOM 941 OD1 ASP A 126 -16.509 33.751 12.266 0.80 16.92 O 0
ATOM 940 CG ASP A 126 -17.296 34.702 12.492 0.80 12.11 C 0
ATOM 942 OD2 ASP A 126 -18.537 34.555 12.538 0.80 13.18 O 0
ATOM 614 CB HIS A 83 -12.165 31.713 13.723 1.00 2.56 C 0
ATOM 668 O GLY A 90 -17.275 29.539 24.847 1.00 7.67 O 0
ATOM 943 N THR A 127 -14.040 38.222 13.123 1.00 4.43 N 0
ATOM 949 CG2 THR A 127 -15.872 40.545 13.143 1.00 4.27 C 0
TER
END

74
distro/test_data/fpocket/1a82a_out/pockets/pocket5_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 15.2010
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 4.0126
HEADER 3 - Mean alpha-sphere SA : 0.6321
HEADER 4 - Mean B-factor : 0.1164
HEADER 5 - Hydrophobicity Score : 3.9167
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 3.0833
HEADER 8 - Real volume (approximation) : 1863.2600
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 14.0000
HEADER 11 - Number of apolar alpha sphere : 15
HEADER 12 - Proportion of apolar alpha sphere : 0.2830
ATOM 1825 POL STP 6 -14.855 38.798 20.573 0.00 5.35
ATOM 2128 POL STP 6 -14.943 38.848 20.570 0.00 5.40
ATOM 2128 POL STP 6 -14.814 38.827 20.550 0.00 5.33
ATOM 2128 POL STP 6 -15.758 39.298 20.604 0.00 5.92
ATOM 2128 POL STP 6 -16.534 38.869 20.284 0.00 5.96
ATOM 2128 POL STP 6 -17.547 37.627 17.244 0.00 4.84
ATOM 4489 POL STP 6 -17.413 37.555 17.108 0.00 4.67
ATOM 4490 POL STP 6 -17.283 37.656 16.905 0.00 4.50
ATOM 2061 APOL STP 6 -16.652 34.104 18.955 0.00 4.84
ATOM 2275 APOL STP 6 -16.542 33.998 18.793 0.00 4.72
ATOM 2062 APOL STP 6 -16.880 34.257 19.005 0.00 4.98
ATOM 2062 APOL STP 6 -16.796 34.373 19.070 0.00 4.91
ATOM 2275 APOL STP 6 -16.895 34.265 19.003 0.00 4.99
ATOM 2178 APOL STP 6 -17.097 31.744 21.676 0.00 3.27
ATOM 2178 APOL STP 6 -17.150 31.766 21.423 0.00 3.45
ATOM 4756 POL STP 6 -16.949 31.622 21.888 0.00 3.04
ATOM 2275 POL STP 6 -17.153 31.797 21.279 0.00 3.53
ATOM 4753 POL STP 6 -17.133 31.748 21.412 0.00 3.44
ATOM 2275 POL STP 6 -16.326 32.112 20.572 0.00 3.45
ATOM 2275 POL STP 6 -16.694 32.481 20.231 0.00 3.87
ATOM 2275 POL STP 6 -16.689 32.295 20.559 0.00 3.71
ATOM 2275 APOL STP 6 -16.779 32.492 20.285 0.00 3.90
ATOM 1918 APOL STP 6 -19.001 32.873 20.586 0.00 4.74
ATOM 2275 APOL STP 6 -17.708 32.186 20.755 0.00 4.01
ATOM 4753 POL STP 6 -17.114 31.742 21.317 0.00 3.48
ATOM 2277 POL STP 6 -17.940 31.022 20.551 0.00 3.18
ATOM 2836 POL STP 6 -15.628 32.477 17.907 0.00 3.44
ATOM 3920 POL STP 6 -15.292 32.448 17.460 0.00 3.47
ATOM 2462 POL STP 6 -13.900 35.698 19.945 0.00 3.70
ATOM 2462 APOL STP 6 -14.065 35.359 19.827 0.00 3.68
ATOM 2462 POL STP 6 -14.082 34.173 19.252 0.00 3.60
ATOM 3254 POL STP 6 -13.587 34.010 19.028 0.00 3.40
ATOM 3253 POL STP 6 -12.412 34.778 19.060 0.00 3.05
ATOM 3244 APOL STP 6 -15.539 33.217 17.616 0.00 3.97
ATOM 3254 POL STP 6 -14.395 33.304 17.839 0.00 3.39
ATOM 3920 POL STP 6 -15.312 32.939 17.373 0.00 3.81
ATOM 4492 APOL STP 6 -16.196 33.678 16.923 0.00 3.97
ATOM 3920 POL STP 6 -14.523 32.693 17.229 0.00 3.41
ATOM 4492 POL STP 6 -15.794 33.093 16.115 0.00 3.62
ATOM 3269 POL STP 6 -17.617 32.955 15.240 0.00 3.27
ATOM 4492 POL STP 6 -16.751 33.506 15.935 0.00 3.69
ATOM 4492 POL STP 6 -15.977 32.972 15.652 0.00 3.51
ATOM 4494 POL STP 6 -14.862 32.756 14.592 0.00 3.02
ATOM 4493 POL STP 6 -14.800 32.788 14.714 0.00 3.01
ATOM 4492 POL STP 6 -17.796 34.992 16.917 0.00 4.46
ATOM 4492 POL STP 6 -17.739 34.563 17.104 0.00 4.64
ATOM 4492 POL STP 6 -18.281 35.438 17.957 0.00 5.50
ATOM 4492 POL STP 6 -18.211 35.201 17.949 0.00 5.46
ATOM 2178 APOL STP 6 -18.230 32.061 23.193 0.00 3.16
ATOM 2178 APOL STP 6 -18.692 32.206 23.047 0.00 3.52
ATOM 3261 POL STP 6 -16.497 38.151 15.110 0.00 3.16
ATOM 4490 POL STP 6 -16.379 37.957 15.359 0.00 3.25
ATOM 4490 POL STP 6 -15.911 37.899 15.496 0.00 3.04
TER
END

54
distro/test_data/fpocket/1a82a_out/pockets/pocket6_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 12.8700
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 4.3034
HEADER 3 - Mean alpha-sphere SA : 0.6848
HEADER 4 - Mean B-factor : 0.1813
HEADER 5 - Hydrophobicity Score : 22.4000
HEADER 6 - Polarity Score : 5
HEADER 7 - Volume Score : 3.8000
HEADER 8 - Real volume (approximation) : 1996.9747
HEADER 9 - Charge Score : 4
HEADER 10 - Local hydrophobic density Score : 18.0952
HEADER 11 - Number of apolar alpha sphere : 21
HEADER 12 - Proportion of apolar alpha sphere : 0.3962
ATOM 1626 N LYS A 217 22.199 23.808 15.486 1.00 3.92 N 0
ATOM 1612 C ALA A 214 19.838 19.328 16.251 1.00 6.82 C 0
ATOM 1613 O ALA A 214 20.701 19.061 15.413 1.00 6.45 O 0
ATOM 1614 CB ALA A 214 21.046 18.012 17.995 1.00 8.25 C 0
ATOM 1631 CG LYS A 217 23.383 21.536 14.026 1.00 10.90 C 0
ATOM 1622 N GLY A 216 19.667 23.004 16.366 1.00 2.33 N 0
ATOM 178 OE1 GLN A 24 18.246 21.478 18.659 1.00 5.41 O 0
ATOM 1630 CB LYS A 217 24.203 22.746 14.554 1.00 8.40 C 0
ATOM 1633 CE LYS A 217 25.461 20.084 13.731 1.00 19.24 C 0
ATOM 177 CD GLN A 24 17.233 21.691 19.321 1.00 7.23 C 0
ATOM 446 OD1 ASN A 61 14.224 21.276 21.514 1.00 13.33 O 0
ATOM 1600 O ASN A 212 16.028 15.513 19.230 1.00 17.25 O 0
ATOM 198 NZ LYS A 27 18.870 22.779 27.502 1.00 21.20 N 0
ATOM 176 CG GLN A 24 17.195 22.835 20.319 1.00 4.06 C 0
ATOM 179 NE2 GLN A 24 16.127 20.948 19.208 1.00 7.28 N 0
ATOM 1611 CA ALA A 214 19.694 18.487 17.512 1.00 8.09 C 0
ATOM 1608 O ALA A 213 16.928 18.471 17.358 1.00 11.42 O 0
ATOM 1610 N ALA A 214 18.858 17.339 17.146 1.00 9.63 N 0
ATOM 197 CE LYS A 27 19.655 23.939 27.006 1.00 20.12 C 0
ATOM 174 O GLN A 24 20.046 26.228 21.301 1.00 3.04 O 0
ATOM 203 CB ALA A 28 23.486 26.869 21.514 1.00 5.94 C 0
ATOM 196 CD LYS A 27 18.906 24.836 26.031 1.00 14.61 C 0
ATOM 175 CB GLN A 24 18.081 23.976 19.897 1.00 2.22 C 0
ATOM 172 CA GLN A 24 17.930 25.239 20.737 1.00 2.78 C 0
ATOM 1623 CA GLY A 216 20.136 24.357 16.654 1.00 4.24 C 0
ATOM 195 CG LYS A 27 19.696 26.117 25.797 1.00 11.74 C 0
ATOM 200 CA ALA A 28 23.222 27.495 22.908 1.00 7.97 C 0
ATOM 199 N ALA A 28 21.782 27.675 23.130 1.00 5.81 N 0
ATOM 181 CA ALA A 25 20.187 27.789 19.044 1.00 3.89 C 0
ATOM 1624 C GLY A 216 21.346 24.774 15.816 1.00 3.78 C 0
ATOM 1625 O GLY A 216 21.507 25.944 15.474 1.00 3.91 O 0
ATOM 1627 CA LYS A 217 23.395 24.042 14.678 1.00 5.66 C 0
ATOM 193 O LYS A 27 22.059 28.416 25.246 1.00 5.83 O 0
ATOM 192 C LYS A 27 21.326 28.114 24.301 1.00 6.20 C 0
TER
END

74
distro/test_data/fpocket/1a82a_out/pockets/pocket6_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 12.8700
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 4.3034
HEADER 3 - Mean alpha-sphere SA : 0.6848
HEADER 4 - Mean B-factor : 0.1813
HEADER 5 - Hydrophobicity Score : 22.4000
HEADER 6 - Polarity Score : 5
HEADER 7 - Volume Score : 3.8000
HEADER 8 - Real volume (approximation) : 1996.9747
HEADER 9 - Charge Score : 4
HEADER 10 - Local hydrophobic density Score : 18.0952
HEADER 11 - Number of apolar alpha sphere : 21
HEADER 12 - Proportion of apolar alpha sphere : 0.3962
ATOM 2197 POL STP 7 22.490 21.075 17.519 0.00 3.42
ATOM 3459 POL STP 7 22.825 20.970 17.432 0.00 3.50
ATOM 3437 POL STP 7 22.271 21.237 17.793 0.00 3.46
ATOM 3709 POL STP 7 21.425 21.180 18.336 0.00 3.21
ATOM 3459 APOL STP 7 23.255 21.009 17.720 0.00 3.73
ATOM 3467 APOL STP 7 24.513 20.162 17.708 0.00 4.09
ATOM 3467 APOL STP 7 23.853 19.428 16.668 0.00 3.41
ATOM 2707 POL STP 7 18.678 18.135 23.831 0.00 5.92
ATOM 6386 POL STP 7 18.529 18.866 23.764 0.00 5.42
ATOM 3728 POL STP 7 18.350 18.206 23.394 0.00 5.48
ATOM 2707 APOL STP 7 18.736 18.148 22.226 0.00 4.82
ATOM 3706 APOL STP 7 18.993 18.535 21.889 0.00 4.43
ATOM 3728 POL STP 7 18.515 18.197 21.838 0.00 4.49
ATOM 3728 POL STP 7 18.336 18.612 20.859 0.00 3.61
ATOM 5120 POL STP 7 18.115 18.201 20.991 0.00 3.83
ATOM 5121 POL STP 7 18.151 18.746 20.276 0.00 3.18
ATOM 6955 POL STP 7 18.154 17.773 20.333 0.00 3.29
ATOM 3705 POL STP 7 21.353 20.197 23.167 0.00 5.62
ATOM 3705 POL STP 7 20.115 19.151 23.409 0.00 5.61
ATOM 6388 POL STP 7 21.159 20.326 23.162 0.00 5.49
ATOM 2588 APOL STP 7 22.692 21.128 22.761 0.00 5.93
ATOM 3705 POL STP 7 22.679 21.544 21.724 0.00 5.39
ATOM 3705 POL STP 7 22.370 21.102 22.729 0.00 5.81
ATOM 6388 POL STP 7 20.125 19.241 23.395 0.00 5.56
ATOM 3431 APOL STP 7 20.977 21.952 22.974 0.00 4.69
ATOM 3705 POL STP 7 21.934 21.251 22.759 0.00 5.52
ATOM 6388 APOL STP 7 20.923 21.919 22.986 0.00 4.67
ATOM 4589 APOL STP 7 19.724 23.035 22.991 0.00 3.63
ATOM 6388 APOL STP 7 21.739 21.217 22.801 0.00 5.43
ATOM 3709 POL STP 7 22.984 22.100 20.114 0.00 5.00
ATOM 3708 POL STP 7 22.682 21.949 19.627 0.00 4.56
ATOM 3708 POL STP 7 22.671 22.045 19.684 0.00 4.58
ATOM 3708 POL STP 7 22.295 22.588 20.109 0.00 4.44
ATOM 3708 POL STP 7 22.610 22.430 20.179 0.00 4.72
ATOM 3709 POL STP 7 22.934 22.158 20.095 0.00 4.95
ATOM 6385 APOL STP 7 19.553 22.995 23.019 0.00 3.59
ATOM 6388 APOL STP 7 19.695 21.466 23.512 0.00 4.28
ATOM 6955 POL STP 7 18.895 17.099 20.750 0.00 3.61
ATOM 3429 APOL STP 7 22.202 23.461 23.663 0.00 4.23
ATOM 8073 APOL STP 7 22.202 23.461 23.664 0.00 4.23
ATOM 8074 APOL STP 7 22.202 23.462 23.663 0.00 4.23
ATOM 3431 APOL STP 7 21.908 23.453 23.640 0.00 4.08
ATOM 8074 POL STP 7 22.114 24.018 23.397 0.00 3.68
ATOM 8074 POL STP 7 22.114 23.684 23.662 0.00 4.04
ATOM 3175 APOL STP 7 22.162 25.205 19.053 0.00 3.25
ATOM 3754 APOL STP 7 22.318 25.318 18.887 0.00 3.27
ATOM 3754 APOL STP 7 22.897 24.100 19.117 0.00 3.71
ATOM 5214 APOL STP 7 22.832 25.985 18.449 0.00 3.26
ATOM 5216 POL STP 7 24.253 25.668 18.032 0.00 3.76
ATOM 5216 POL STP 7 24.402 25.716 17.976 0.00 3.83
ATOM 9405 POL STP 7 22.539 25.438 25.020 0.00 3.02
ATOM 9405 POL STP 7 22.542 25.436 25.021 0.00 3.03
ATOM 9408 APOL STP 7 23.510 24.632 25.819 0.00 4.09
TER
END

48
distro/test_data/fpocket/1a82a_out/pockets/pocket7_atm.pdb Normal file
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@@ -0,0 +1,48 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 10.5198
HEADER 1 - Number of V. Vertices : 49
HEADER 2 - Mean alpha-sphere radius : 4.3359
HEADER 3 - Mean alpha-sphere SA : 0.5801
HEADER 4 - Mean B-factor : 0.0874
HEADER 5 - Hydrophobicity Score : 20.6667
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.7500
HEADER 8 - Real volume (approximation) : 1210.1407
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 4.5714
HEADER 11 - Number of apolar alpha sphere : 7
HEADER 12 - Proportion of apolar alpha sphere : 0.1429
ATOM 568 CZ PHE A 76 -10.574 27.716 21.325 1.00 5.81 C 0
ATOM 543 CB TYR A 74 -6.355 29.122 23.262 1.00 5.80 C 0
ATOM 545 CD1 TYR A 74 -8.143 30.432 24.496 1.00 5.39 C 0
ATOM 540 CA TYR A 74 -5.943 28.029 24.261 1.00 3.96 C 0
ATOM 675 CD ARG A 91 -11.633 27.483 25.403 1.00 5.07 C 0
ATOM 551 N THR A 75 -6.303 25.638 23.941 1.00 3.96 N 0
ATOM 554 O THR A 75 -8.366 23.467 23.638 1.00 6.47 O 0
ATOM 566 CE1 PHE A 76 -11.383 26.602 21.472 1.00 5.44 C 0
ATOM 535 O PRO A 73 -5.761 28.313 27.035 1.00 7.80 O 0
ATOM 555 CB THR A 75 -5.534 23.367 24.409 1.00 3.55 C 0
ATOM 679 NH2 ARG A 91 -13.016 25.121 27.827 1.00 7.31 N 0
ATOM 353 N LEU A 50 -6.659 18.756 27.577 1.00 6.58 N 0
ATOM 556 OG1 THR A 75 -4.522 24.063 25.146 1.00 5.19 O 0
ATOM 358 CG LEU A 50 -8.527 18.990 25.198 1.00 7.00 C 0
ATOM 357 CB LEU A 50 -7.046 19.440 25.249 1.00 6.21 C 0
ATOM 677 CZ ARG A 91 -12.464 26.227 27.360 1.00 8.20 C 0
ATOM 356 O LEU A 50 -4.295 20.100 26.724 1.00 5.09 O 0
ATOM 359 CD1 LEU A 50 -9.309 19.882 24.244 1.00 7.53 C 0
ATOM 676 NE ARG A 91 -12.216 26.321 26.054 1.00 7.11 N 0
ATOM 678 NH1 ARG A 91 -12.182 27.230 28.196 1.00 7.36 N 0
ATOM 370 NH1 ARG A 51 -2.929 20.577 29.448 1.00 8.62 N 0
ATOM 343 O GLU A 48 -5.529 19.124 32.109 1.00 6.18 O 0
ATOM 350 CA GLY A 49 -6.918 18.108 29.903 1.00 6.33 C 0
ATOM 509 CB ALA A 69 -1.762 26.741 31.470 1.00 3.61 C 0
ATOM 500 CD2 TYR A 68 -0.918 22.791 28.228 1.00 3.49 C 0
ATOM 527 O ASN A 72 -2.448 26.515 26.613 1.00 3.91 O 0
ATOM 506 CA ALA A 69 -0.800 26.554 30.305 1.00 4.80 C 0
ATOM 502 CE2 TYR A 68 -1.433 22.725 26.920 1.00 3.46 C 0
TER
END

70
distro/test_data/fpocket/1a82a_out/pockets/pocket7_vert.pqr Normal file
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@@ -0,0 +1,70 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 10.5198
HEADER 1 - Number of V. Vertices : 49
HEADER 2 - Mean alpha-sphere radius : 4.3359
HEADER 3 - Mean alpha-sphere SA : 0.5801
HEADER 4 - Mean B-factor : 0.0874
HEADER 5 - Hydrophobicity Score : 20.6667
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.7500
HEADER 8 - Real volume (approximation) : 1210.1407
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 4.5714
HEADER 11 - Number of apolar alpha sphere : 7
HEADER 12 - Proportion of apolar alpha sphere : 0.1429
ATOM 4728 APOL STP 8 -8.890 27.594 23.818 0.00 3.01
ATOM 6556 APOL STP 8 -8.949 27.530 23.919 0.00 3.07
ATOM 6556 APOL STP 8 -8.927 27.281 23.911 0.00 3.10
ATOM 6557 POL STP 8 -9.272 26.396 23.771 0.00 3.07
ATOM 6559 APOL STP 8 -9.391 26.315 23.735 0.00 3.03
ATOM 6556 APOL STP 8 -8.572 27.685 25.876 0.00 3.10
ATOM 6556 POL STP 8 -8.486 26.942 25.947 0.00 3.24
ATOM 2667 POL STP 8 -8.240 23.492 28.770 0.00 5.13
ATOM 9281 POL STP 8 -8.081 23.640 29.041 0.00 5.29
ATOM 2667 POL STP 8 -9.242 22.520 28.041 0.00 4.59
ATOM 2667 POL STP 8 -7.962 22.649 27.641 0.00 4.11
ATOM 2667 POL STP 8 -8.199 23.862 28.669 0.00 5.05
ATOM 4183 POL STP 8 -6.987 22.211 27.350 0.00 3.48
ATOM 2667 POL STP 8 -8.837 22.390 27.710 0.00 4.24
ATOM 2667 POL STP 8 -9.355 22.485 27.930 0.00 4.51
ATOM 2667 APOL STP 8 -8.761 22.202 27.179 0.00 3.78
ATOM 9289 POL STP 8 -8.112 23.892 28.845 0.00 5.16
ATOM 3552 POL STP 8 -8.122 24.282 28.442 0.00 4.88
ATOM 9289 POL STP 8 -8.109 24.250 28.503 0.00 4.92
ATOM 4703 POL STP 8 -7.964 24.577 27.900 0.00 4.42
ATOM 4701 POL STP 8 -8.398 25.034 27.581 0.00 4.24
ATOM 9279 POL STP 8 -7.020 22.876 28.306 0.00 4.20
ATOM 4701 POL STP 8 -8.510 25.172 27.355 0.00 4.09
ATOM 3576 POL STP 8 -8.724 26.050 27.378 0.00 3.74
ATOM 6557 POL STP 8 -8.762 26.203 27.313 0.00 3.68
ATOM 4701 POL STP 8 -8.491 25.300 27.368 0.00 4.08
ATOM 6557 POL STP 8 -8.851 25.650 26.247 0.00 3.44
ATOM 6556 POL STP 8 -8.597 25.880 26.884 0.00 3.74
ATOM 9279 POL STP 8 -7.886 24.597 27.869 0.00 4.36
ATOM 9279 POL STP 8 -6.901 23.249 29.225 0.00 4.79
ATOM 9281 POL STP 8 -7.403 23.707 29.782 0.00 5.47
ATOM 3552 POL STP 8 -8.019 24.109 29.468 0.00 5.36
ATOM 3575 POL STP 8 -7.880 23.946 30.086 0.00 5.73
ATOM 9289 POL STP 8 -7.992 23.979 29.191 0.00 5.33
ATOM 3575 POL STP 8 -7.853 23.835 29.884 0.00 5.70
ATOM 3575 POL STP 8 -8.188 23.496 29.995 0.00 5.54
ATOM 9281 POL STP 8 -7.876 23.822 29.620 0.00 5.60
ATOM 9281 POL STP 8 -7.609 23.809 29.825 0.00 5.61
ATOM 3572 POL STP 8 -6.726 24.374 30.808 0.00 5.54
ATOM 9281 POL STP 8 -5.446 24.496 29.697 0.00 4.66
ATOM 9281 POL STP 8 -7.375 23.849 29.888 0.00 5.54
ATOM 6137 POL STP 8 -4.508 24.388 29.485 0.00 4.13
ATOM 9281 POL STP 8 -5.138 24.479 29.570 0.00 4.49
ATOM 6137 APOL STP 8 -3.539 24.720 29.333 0.00 3.44
ATOM 9279 POL STP 8 -4.538 24.227 29.143 0.00 4.00
ATOM 9278 POL STP 8 -4.312 22.904 27.988 0.00 3.08
ATOM 9279 POL STP 8 -4.351 23.851 28.769 0.00 3.63
ATOM 9279 POL STP 8 -4.153 24.182 28.675 0.00 3.55
ATOM 9281 POL STP 8 -5.284 24.593 29.585 0.00 4.54
TER
END

42
distro/test_data/fpocket/1a82a_out/pockets/pocket8_atm.pdb Normal file
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@@ -0,0 +1,42 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 9.6474
HEADER 1 - Number of V. Vertices : 36
HEADER 2 - Mean alpha-sphere radius : 4.0089
HEADER 3 - Mean alpha-sphere SA : 0.6328
HEADER 4 - Mean B-factor : 0.3002
HEADER 5 - Hydrophobicity Score : 24.5000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.1250
HEADER 8 - Real volume (approximation) : 1273.0046
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 15.0000
HEADER 11 - Number of apolar alpha sphere : 16
HEADER 12 - Proportion of apolar alpha sphere : 0.4444
ATOM 690 O ILE A 93 -10.362 35.929 21.010 1.00 6.90 O 0
ATOM 704 N SER A 95 -7.518 38.571 22.337 1.00 6.76 N 0
ATOM 955 CG PHE A 128 -8.663 39.293 16.313 1.00 12.02 C 0
ATOM 703 OE2 GLU A 94 -9.228 40.706 23.963 1.00 8.36 O 0
ATOM 708 CB SER A 95 -6.463 40.538 21.339 1.00 6.63 C 0
ATOM 956 CD1 PHE A 128 -8.144 40.586 16.319 1.00 14.77 C 0
ATOM 702 OE1 GLU A 94 -11.204 39.832 24.343 1.00 15.70 O 0
ATOM 948 OG1 THR A 127 -14.315 40.434 14.980 1.00 3.37 O 0
ATOM 954 CB PHE A 128 -9.994 38.981 15.640 1.00 8.89 C 0
ATOM 701 CD GLU A 94 -9.963 39.816 24.456 1.00 12.09 C 0
ATOM 957 CD2 PHE A 128 -7.990 38.309 17.028 1.00 13.65 C 0
ATOM 696 CA GLU A 94 -9.107 36.977 23.258 1.00 5.60 C 0
ATOM 960 CZ PHE A 128 -6.329 39.894 17.742 1.00 13.63 C 0
ATOM 959 CE2 PHE A 128 -6.823 38.609 17.746 1.00 15.97 C 0
ATOM 958 CE1 PHE A 128 -6.980 40.887 17.032 1.00 15.26 C 0
ATOM 934 OG SER A 125 -12.938 37.339 15.786 1.00 4.09 O 0
ATOM 1028 NE2 GLN A 136 -4.883 44.199 18.237 1.00 30.79 N 0
ATOM 1027 OE1 GLN A 136 -4.760 44.567 20.467 1.00 37.14 O 0
ATOM 709 OG SER A 95 -5.235 41.101 20.930 1.00 5.61 O 0
ATOM 925 CB LEU A 124 -8.271 34.489 16.375 1.00 2.08 C 0
ATOM 933 CB SER A 125 -13.058 36.042 16.356 1.00 5.68 C 0
ATOM 923 C LEU A 124 -10.654 33.803 15.891 1.00 3.71 C 0
TER
END

57
distro/test_data/fpocket/1a82a_out/pockets/pocket8_vert.pqr Normal file
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@@ -0,0 +1,57 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 9.6474
HEADER 1 - Number of V. Vertices : 36
HEADER 2 - Mean alpha-sphere radius : 4.0089
HEADER 3 - Mean alpha-sphere SA : 0.6328
HEADER 4 - Mean B-factor : 0.3002
HEADER 5 - Hydrophobicity Score : 24.5000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.1250
HEADER 8 - Real volume (approximation) : 1273.0046
HEADER 9 - Charge Score : -1
HEADER 10 - Local hydrophobic density Score : 15.0000
HEADER 11 - Number of apolar alpha sphere : 16
HEADER 12 - Proportion of apolar alpha sphere : 0.4444
ATOM 1825 POL STP 9 -10.803 40.105 19.981 0.00 4.32
ATOM 1837 POL STP 9 -10.422 40.436 19.948 0.00 4.20
ATOM 1823 POL STP 9 -11.453 41.148 19.741 0.00 4.79
ATOM 1825 POL STP 9 -10.975 40.160 19.958 0.00 4.40
ATOM 1837 APOL STP 9 -10.460 40.748 19.888 0.00 4.26
ATOM 1875 POL STP 9 -12.144 42.656 19.619 0.00 5.58
ATOM 2121 APOL STP 9 -11.685 41.241 19.661 0.00 4.91
ATOM 1709 POL STP 9 -10.324 39.349 21.478 0.00 3.04
ATOM 1825 POL STP 9 -10.745 39.834 20.399 0.00 3.97
ATOM 2104 POL STP 9 -10.377 39.711 19.853 0.00 3.96
ATOM 2121 POL STP 9 -11.503 40.191 19.789 0.00 4.58
ATOM 3330 POL STP 9 -10.493 39.097 21.325 0.00 3.19
ATOM 2108 APOL STP 9 -9.831 40.038 19.788 0.00 3.74
ATOM 2105 APOL STP 9 -9.184 40.238 19.456 0.00 3.32
ATOM 2121 POL STP 9 -12.107 41.775 19.550 0.00 5.25
ATOM 2121 APOL STP 9 -10.820 38.836 19.066 0.00 3.53
ATOM 1837 APOL STP 9 -9.123 40.236 19.435 0.00 3.29
ATOM 2105 APOL STP 9 -8.991 40.185 19.241 0.00 3.07
ATOM 2105 APOL STP 9 -9.124 40.236 19.435 0.00 3.29
ATOM 2554 APOL STP 9 -9.123 40.237 19.435 0.00 3.29
ATOM 2108 APOL STP 9 -9.168 39.662 19.748 0.00 3.26
ATOM 2553 APOL STP 9 -8.972 40.177 19.214 0.00 3.04
ATOM 2549 APOL STP 9 -8.983 40.181 19.229 0.00 3.06
ATOM 2128 POL STP 9 -12.352 40.101 19.680 0.00 4.81
ATOM 2128 POL STP 9 -12.558 40.464 19.616 0.00 4.96
ATOM 1831 POL STP 9 -7.332 43.023 19.715 0.00 3.09
ATOM 2558 POL STP 9 -7.312 42.766 19.423 0.00 3.06
ATOM 2105 APOL STP 9 -10.316 36.358 17.885 0.00 3.15
ATOM 6191 APOL STP 9 -10.394 36.118 17.924 0.00 3.09
ATOM 2121 APOL STP 9 -10.729 37.204 18.144 0.00 3.16
ATOM 2128 POL STP 9 -10.956 37.473 18.282 0.00 3.19
ATOM 2558 POL STP 9 -10.371 44.633 19.617 0.00 5.68
ATOM 2558 POL STP 9 -8.932 43.694 19.692 0.00 4.33
ATOM 2558 POL STP 9 -10.464 44.491 19.828 0.00 5.74
ATOM 2558 POL STP 9 -10.236 44.290 19.897 0.00 5.51
ATOM 2558 APOL STP 9 -10.300 43.773 19.863 0.00 5.23
TER
END

55
distro/test_data/fpocket/1a82a_out/pockets/pocket9_atm.pdb Normal file
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@@ -0,0 +1,55 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 8.9654
HEADER 1 - Number of V. Vertices : 49
HEADER 2 - Mean alpha-sphere radius : 3.8446
HEADER 3 - Mean alpha-sphere SA : 0.6172
HEADER 4 - Mean B-factor : 0.0372
HEADER 5 - Hydrophobicity Score : 47.8333
HEADER 6 - Polarity Score : 3
HEADER 7 - Volume Score : 3.9167
HEADER 8 - Real volume (approximation) : 1650.4648
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 24.6286
HEADER 11 - Number of apolar alpha sphere : 35
HEADER 12 - Proportion of apolar alpha sphere : 0.7143
ATOM 515 OG1 THR A 70 2.571 29.271 32.580 1.00 4.69 O 0
ATOM 516 CG2 THR A 70 3.723 30.700 31.095 1.00 7.72 C 0
ATOM 511 CA THR A 70 1.861 29.259 30.237 1.00 5.20 C 0
ATOM 771 CB ALA A 104 2.795 35.355 31.811 1.00 6.38 C 0
ATOM 745 CA GLY A 101 0.470 35.222 28.199 1.00 3.54 C 0
ATOM 508 O ALA A 69 -0.662 28.695 29.247 1.00 4.45 O 0
ATOM 747 O GLY A 101 2.851 34.884 28.255 1.00 3.69 O 0
ATOM 513 O THR A 70 2.426 30.281 28.114 1.00 4.18 O 0
ATOM 537 CG PRO A 73 -2.069 30.999 26.867 1.00 5.30 C 0
ATOM 507 C ALA A 69 -0.112 27.865 29.972 1.00 4.58 C 0
ATOM 509 CB ALA A 69 -1.762 26.741 31.470 1.00 3.61 C 0
ATOM 510 N THR A 70 1.092 28.053 30.494 1.00 5.24 N 0
ATOM 742 O ALA A 100 0.913 37.493 29.696 1.00 3.14 O 0
ATOM 741 C ALA A 100 -0.073 37.467 28.944 1.00 3.36 C 0
ATOM 743 CB ALA A 100 -2.266 38.490 29.661 1.00 2.95 C 0
ATOM 744 N GLY A 101 -0.360 36.422 28.172 1.00 2.52 N 0
ATOM 723 CG1 VAL A 97 -5.829 34.514 27.534 1.00 2.01 C 0
ATOM 721 O VAL A 97 -3.069 36.094 27.069 1.00 2.14 O 0
ATOM 536 CB PRO A 73 -3.502 30.655 26.912 1.00 5.38 C 0
ATOM 535 O PRO A 73 -5.761 28.313 27.035 1.00 7.80 O 0
ATOM 547 CE1 TYR A 74 -8.684 31.625 24.980 1.00 4.22 C 0
ATOM 549 CZ TYR A 74 -7.957 32.802 24.852 1.00 3.97 C 0
ATOM 545 CD1 TYR A 74 -8.143 30.432 24.496 1.00 5.39 C 0
ATOM 678 NH1 ARG A 91 -12.182 27.230 28.196 1.00 7.36 N 0
ATOM 675 CD ARG A 91 -11.633 27.483 25.403 1.00 5.07 C 0
ATOM 674 CG ARG A 91 -12.646 28.617 25.266 1.00 7.56 C 0
ATOM 533 CA PRO A 73 -3.522 29.129 26.997 1.00 5.56 C 0
ATOM 726 CA MET A 98 -2.816 36.097 24.284 1.00 3.76 C 0
ATOM 548 CE2 TYR A 74 -6.708 32.795 24.244 1.00 3.87 C 0
ATOM 725 N MET A 98 -4.005 36.493 25.049 1.00 4.49 N 0
ATOM 546 CD2 TYR A 74 -6.181 31.599 23.764 1.00 3.44 C 0
ATOM 730 CG MET A 98 -4.193 35.203 22.330 1.00 5.02 C 0
ATOM 276 O PRO A 38 -3.117 29.981 22.698 1.00 2.79 O 0
ATOM 277 CB PRO A 38 -1.042 32.480 21.905 1.00 2.57 C 0
ATOM 263 OH TYR A 36 -0.203 33.976 25.346 1.00 2.78 O 0
TER
END

70
distro/test_data/fpocket/1a82a_out/pockets/pocket9_vert.pqr Normal file
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@@ -0,0 +1,70 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 8.9654
HEADER 1 - Number of V. Vertices : 49
HEADER 2 - Mean alpha-sphere radius : 3.8446
HEADER 3 - Mean alpha-sphere SA : 0.6172
HEADER 4 - Mean B-factor : 0.0372
HEADER 5 - Hydrophobicity Score : 47.8333
HEADER 6 - Polarity Score : 3
HEADER 7 - Volume Score : 3.9167
HEADER 8 - Real volume (approximation) : 1650.4648
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 24.6286
HEADER 11 - Number of apolar alpha sphere : 35
HEADER 12 - Proportion of apolar alpha sphere : 0.7143
ATOM 3516 APOL STP 10 0.347 32.369 31.959 0.00 3.86
ATOM 4676 APOL STP 10 0.723 32.640 30.688 0.00 3.60
ATOM 3519 POL STP 10 -1.244 32.489 32.441 0.00 4.99
ATOM 4674 APOL STP 10 -1.028 32.617 31.816 0.00 4.70
ATOM 8185 APOL STP 10 1.293 32.811 30.315 0.00 3.31
ATOM 10511 APOL STP 10 1.016 32.545 30.211 0.00 3.39
ATOM 10511 POL STP 10 1.276 32.650 30.084 0.00 3.29
ATOM 10517 POL STP 10 -0.090 32.116 29.710 0.00 3.50
ATOM 10517 POL STP 10 -0.151 32.095 29.515 0.00 3.45
ATOM 6114 POL STP 10 -1.237 30.486 32.779 0.00 4.00
ATOM 6117 POL STP 10 -0.902 29.933 32.733 0.00 3.54
ATOM 6117 POL STP 10 -0.834 30.421 32.400 0.00 3.60
ATOM 6117 POL STP 10 -0.740 30.481 32.298 0.00 3.54
ATOM 6520 APOL STP 10 -1.727 34.732 32.230 0.00 4.58
ATOM 8290 APOL STP 10 -1.762 34.666 32.216 0.00 4.63
ATOM 6520 APOL STP 10 -1.664 34.707 32.148 0.00 4.52
ATOM 8290 APOL STP 10 -1.734 34.675 32.195 0.00 4.60
ATOM 8308 POL STP 10 -1.011 35.154 31.277 0.00 3.42
ATOM 8290 APOL STP 10 -1.779 34.644 32.225 0.00 4.65
ATOM 8290 APOL STP 10 -2.981 33.805 31.853 0.00 5.22
ATOM 8290 POL STP 10 -3.018 34.036 31.484 0.00 4.87
ATOM 3521 APOL STP 10 -4.221 31.983 32.618 0.00 5.90
ATOM 6522 APOL STP 10 -3.095 32.775 31.914 0.00 5.45
ATOM 6522 APOL STP 10 -2.901 32.969 31.987 0.00 5.55
ATOM 8020 APOL STP 10 -2.792 33.361 30.536 0.00 4.42
ATOM 8290 POL STP 10 -2.928 33.830 31.322 0.00 4.82
ATOM 3554 APOL STP 10 -6.589 31.395 27.405 0.00 3.21
ATOM 6311 APOL STP 10 -6.578 31.406 27.381 0.00 3.20
ATOM 3579 POL STP 10 -9.196 29.395 27.889 0.00 3.70
ATOM 6559 APOL STP 10 -9.609 29.392 27.436 0.00 3.45
ATOM 6557 POL STP 10 -9.188 28.906 27.474 0.00 3.51
ATOM 6559 APOL STP 10 -10.338 29.901 27.338 0.00 3.36
ATOM 4690 APOL STP 10 -4.178 30.127 31.008 0.00 4.18
ATOM 4690 APOL STP 10 -5.092 30.159 31.385 0.00 4.77
ATOM 6241 APOL STP 10 -3.908 33.426 25.378 0.00 3.09
ATOM 8020 POL STP 10 -3.726 33.540 25.603 0.00 3.02
ATOM 6241 APOL STP 10 -3.858 33.366 25.395 0.00 3.13
ATOM 6241 APOL STP 10 -3.617 33.089 24.885 0.00 3.17
ATOM 8020 APOL STP 10 -3.670 33.445 25.608 0.00 3.08
ATOM 6241 APOL STP 10 -3.693 33.183 24.569 0.00 3.06
ATOM 6523 APOL STP 10 -3.361 32.929 24.619 0.00 3.23
ATOM 6524 APOL STP 10 -3.194 32.831 24.378 0.00 3.29
ATOM 6524 APOL STP 10 -3.282 32.577 24.446 0.00 3.13
ATOM 8020 APOL STP 10 -3.449 33.427 25.628 0.00 3.06
ATOM 4740 APOL STP 10 -3.222 32.805 24.273 0.00 3.24
ATOM 6524 APOL STP 10 -3.189 32.807 24.367 0.00 3.28
ATOM 6524 APOL STP 10 -3.190 32.827 24.372 0.00 3.29
ATOM 6524 APOL STP 10 -3.187 32.830 24.374 0.00 3.29
ATOM 8311 APOL STP 10 -3.112 32.852 24.396 0.00 3.26
TER
END

15
distro/test_data/fpocket/1aaxa_out/1aaxa.pml Normal file
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from pymol import cmd,stored
load 1aaxa_out.pdb
#select pockets, resn STP
stored.list=[]
cmd.iterate("(resn STP)","stored.list.append(resi)") #read info about residues STP
#print stored.list
lastSTP=stored.list[-1] #get the index of the last residu
hide lines, resn STP
#show spheres, resn STP
for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
for my_index in range(2,int(lastSTP)+2): cmd.color(my_index,"pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.3","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))

42
distro/test_data/fpocket/1aaxa_out/1aaxa.tcl Normal file
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proc highlighting { colorId representation id selection } {
set id [[atomselect $id $selection] molid]
puts "highlighting $id"
mol delrep 0 $id
mol representation $representation
mol color $colorId
mol selection $selection
mol addrep $id
}
set repr "Points 10"
highlighting ResID "Points 10" 0 "resname STP"
set id [[atomselect 0 "protein"] molid]
puts "highlighting $id"
mol representation "Lines"
mol material "Transparent"
mol color Element
mol selection "protein"
mol addrep $id
set id [[atomselect 0 "not protein and not resname STP"] molid]
puts "highlighting $id"
mol representation "Bonds"
mol color Element
mol selection "not protein and not resname STP"
mol addrep $id
mol new "../1aaxa.pdb"
mol selection "not protein and not water"
mol material "Opaque"
mol delrep 0 1
mol representation "Lines 10"
mol addrep 1
highlighting Element "NewCartoon" 1 "protein"
mol representation "NewCartoon"
mol addrep $id
mol new "1aaxa_pockets.pqr"
mol selection "all"
mol material "Glass1"
mol delrep 0 2
mol representation "VDW"
mol color ResID 2
mol addrep 2

2
distro/test_data/fpocket/1aaxa_out/1aaxa_PYMOL.sh Normal file
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#!/bin/bash
pymol 1aaxa.pml

2
distro/test_data/fpocket/1aaxa_out/1aaxa_VMD.sh Normal file
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#!/bin/bash
vmd 1aaxa_out.pdb -e 1aaxa.tcl

3575
distro/test_data/fpocket/1aaxa_out/1aaxa_out.pdb Normal file
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File diff suppressed because it is too large Load Diff

1154
distro/test_data/fpocket/1aaxa_out/1aaxa_pockets.pqr Normal file
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File diff suppressed because it is too large Load Diff

68
distro/test_data/fpocket/1aaxa_out/pockets/pocket0_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 37.5139
HEADER 1 - Number of V. Vertices : 94
HEADER 2 - Mean alpha-sphere radius : 3.7858
HEADER 3 - Mean alpha-sphere SA : 0.5013
HEADER 4 - Mean B-factor : 0.1048
HEADER 5 - Hydrophobicity Score : 17.7500
HEADER 6 - Polarity Score : 9
HEADER 7 - Volume Score : 3.6250
HEADER 8 - Real volume (approximation) : 1485.0675
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 51.8246
HEADER 11 - Number of apolar alpha sphere : 57
HEADER 12 - Proportion of apolar alpha sphere : 0.6064
ATOM 2136 OE1 GLN A 262 50.003 11.313 2.919 1.00 29.85 O 0
ATOM 1527 CZ PHE A 182 48.611 14.408 0.905 1.00 26.54 C 0
ATOM 398 OD2 ASP A 48 45.151 5.772 -2.272 1.00 30.51 O 0
ATOM 395 CB ASP A 48 44.890 5.562 0.063 1.00 22.67 C 0
ATOM 405 CG2 VAL A 49 44.269 8.650 3.728 1.00 11.27 C 0
ATOM 374 CD1 TYR A 46 40.824 11.444 0.021 1.00 16.15 C 0
ATOM 372 CB TYR A 46 40.988 9.326 1.353 1.00 15.95 C 0
ATOM 373 CG TYR A 46 40.931 10.818 1.256 1.00 17.25 C 0
ATOM 376 CE1 TYR A 46 40.756 12.832 -0.080 1.00 18.75 C 0
ATOM 378 CZ TYR A 46 40.792 13.605 1.071 1.00 21.57 C 0
ATOM 1526 CE2 PHE A 182 47.888 15.556 0.590 1.00 27.80 C 0
ATOM 377 CE2 TYR A 46 40.895 12.995 2.315 1.00 21.98 C 0
ATOM 375 CD2 TYR A 46 40.963 11.606 2.397 1.00 18.88 C 0
ATOM 379 OH TYR A 46 40.760 14.985 0.974 1.00 15.79 O 0
ATOM 1786 CB ALA A 217 43.415 12.469 5.018 1.00 13.18 C 0
ATOM 1780 CB SER A 216 41.107 16.841 4.128 1.00 9.74 C 0
ATOM 1813 NH2 ARG A 221 43.965 19.389 4.858 1.00 13.32 N 0
ATOM 1513 CB ASP A 181 46.026 19.759 1.979 1.00 35.96 C 0
ATOM 1782 N ALA A 217 42.005 14.357 5.652 1.00 11.93 N 0
ATOM 1516 OD2 ASP A 181 46.101 19.341 -0.340 1.00 45.10 O 0
ATOM 987 NZ LYS A 120 41.280 17.876 -2.103 1.00 28.07 N 0
ATOM 986 CE LYS A 120 41.049 19.000 -1.160 1.00 28.28 C 0
ATOM 950 OE1 GLU A 115 42.676 21.466 2.529 1.00 28.69 O 0
ATOM 985 CD LYS A 120 40.020 18.639 -0.102 1.00 20.99 C 0
ATOM 1514 CG ASP A 181 45.908 20.201 0.549 1.00 43.25 C 0
ATOM 984 CG LYS A 120 39.777 19.808 0.849 1.00 19.44 C 0
ATOM 1776 N SER A 216 41.602 17.003 6.515 1.00 14.64 N 0
ATOM 1775 OG SER A 215 43.993 16.094 8.786 1.00 17.72 O 0
ATOM 1774 CB SER A 215 43.605 17.434 8.537 1.00 16.02 C 0
ATOM 2134 CG GLN A 262 50.077 12.668 4.885 1.00 23.22 C 0
ATOM 1798 CD1 ILE A 219 47.055 10.156 5.733 1.00 15.63 C 0
ATOM 1796 CG1 ILE A 219 46.787 11.314 6.690 1.00 16.39 C 0
ATOM 1810 NE ARG A 221 45.769 19.810 6.230 1.00 15.58 N 0
ATOM 1799 N GLY A 220 47.885 14.026 7.930 1.00 19.73 N 0
ATOM 1517 N PHE A 182 49.192 19.204 2.735 1.00 25.29 N 0
ATOM 1524 CD2 PHE A 182 48.531 16.796 0.539 1.00 26.36 C 0
ATOM 1510 CA ASP A 181 47.143 20.491 2.735 1.00 30.35 C 0
ATOM 2133 CB GLN A 262 51.158 13.675 4.525 1.00 21.75 C 0
ATOM 2166 NE2 GLN A 266 51.428 18.331 5.939 1.00 14.61 N 0
ATOM 1518 CA PHE A 182 50.535 18.824 2.325 1.00 25.24 C 0
ATOM 1523 CD1 PHE A 182 50.607 15.746 1.110 1.00 30.33 C 0
ATOM 1800 CA GLY A 220 49.010 14.924 7.650 1.00 15.93 C 0
ATOM 1803 N ARG A 221 48.350 17.066 8.504 1.00 15.25 N 0
ATOM 1525 CE1 PHE A 182 49.970 14.501 1.161 1.00 31.59 C 0
ATOM 1522 CG PHE A 182 49.892 16.904 0.805 1.00 28.71 C 0
ATOM 1808 CG ARG A 221 47.848 19.872 7.561 1.00 15.99 C 0
ATOM 1791 N ILE A 219 45.406 12.811 8.945 1.00 14.86 N 0
ATOM 1787 N GLY A 218 42.826 13.461 8.112 1.00 15.90 N 0
TER
END

115
distro/test_data/fpocket/1aaxa_out/pockets/pocket0_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 37.5139
HEADER 1 - Number of V. Vertices : 94
HEADER 2 - Mean alpha-sphere radius : 3.7858
HEADER 3 - Mean alpha-sphere SA : 0.5013
HEADER 4 - Mean B-factor : 0.1048
HEADER 5 - Hydrophobicity Score : 17.7500
HEADER 6 - Polarity Score : 9
HEADER 7 - Volume Score : 3.6250
HEADER 8 - Real volume (approximation) : 1485.0675
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 51.8246
HEADER 11 - Number of apolar alpha sphere : 57
HEADER 12 - Proportion of apolar alpha sphere : 0.6064
ATOM 7238 POL STP 1 46.694 10.104 -0.518 0.00 4.92
ATOM 10725 APOL STP 1 46.155 10.335 -0.558 0.00 4.98
ATOM 10725 APOL STP 1 46.540 10.152 -0.338 0.00 4.89
ATOM 8967 APOL STP 1 44.681 9.758 -0.774 0.00 4.28
ATOM 10725 APOL STP 1 45.451 10.291 -0.641 0.00 4.81
ATOM 10725 APOL STP 1 45.003 9.983 -0.457 0.00 4.45
ATOM 14898 APOL STP 1 44.859 10.122 -0.218 0.00 4.25
ATOM 10725 APOL STP 1 45.754 10.556 -0.723 0.00 5.06
ATOM 14898 APOL STP 1 45.262 11.500 0.445 0.00 4.46
ATOM 7259 APOL STP 1 44.819 12.795 0.653 0.00 4.13
ATOM 13450 APOL STP 1 44.815 12.940 1.188 0.00 4.08
ATOM 8967 APOL STP 1 44.864 12.406 0.913 0.00 4.25
ATOM 14445 APOL STP 1 44.865 12.404 0.917 0.00 4.25
ATOM 12215 APOL STP 1 44.450 14.441 1.889 0.00 3.84
ATOM 13450 APOL STP 1 44.712 13.368 1.406 0.00 3.94
ATOM 11913 APOL STP 1 44.710 16.169 2.776 0.00 3.91
ATOM 11913 APOL STP 1 44.310 16.255 1.978 0.00 3.90
ATOM 14473 POL STP 1 44.900 15.814 3.270 0.00 4.02
ATOM 12086 POL STP 1 44.258 16.450 1.320 0.00 3.81
ATOM 12215 APOL STP 1 44.409 15.365 2.491 0.00 3.97
ATOM 10396 POL STP 1 44.234 14.856 -1.501 0.00 4.27
ATOM 12086 POL STP 1 44.200 15.990 -0.440 0.00 3.85
ATOM 10396 APOL STP 1 44.343 14.283 -0.331 0.00 3.88
ATOM 12086 POL STP 1 43.509 17.125 0.508 0.00 3.51
ATOM 11796 APOL STP 1 43.000 18.187 1.551 0.00 3.44
ATOM 11913 APOL STP 1 43.016 18.115 1.542 0.00 3.46
ATOM 11913 APOL STP 1 42.995 18.172 1.572 0.00 3.45
ATOM 11796 APOL STP 1 43.200 18.723 1.104 0.00 3.13
ATOM 12088 APOL STP 1 43.357 18.294 0.958 0.00 3.21
ATOM 11913 APOL STP 1 43.239 17.575 1.319 0.00 3.60
ATOM 11913 APOL STP 1 42.981 17.601 1.333 0.00 3.45
ATOM 12088 POL STP 1 43.389 17.454 1.111 0.00 3.61
ATOM 11913 POL STP 1 43.085 18.248 1.880 0.00 3.31
ATOM 12202 APOL STP 1 42.335 18.503 1.882 0.00 3.05
ATOM 13452 APOL STP 1 44.338 14.444 1.965 0.00 3.75
ATOM 14473 APOL STP 1 44.828 15.723 3.165 0.00 4.00
ATOM 14473 POL STP 1 43.764 15.074 2.733 0.00 3.48
ATOM 13450 APOL STP 1 44.820 12.953 1.225 0.00 4.07
ATOM 14445 APOL STP 1 44.864 12.409 0.923 0.00 4.25
ATOM 14445 APOL STP 1 44.887 12.418 1.058 0.00 4.23
ATOM 14473 POL STP 1 43.584 14.930 2.762 0.00 3.34
ATOM 14898 APOL STP 1 44.979 12.165 1.055 0.00 4.27
ATOM 14898 APOL STP 1 44.879 12.367 0.918 0.00 4.25
ATOM 14473 POL STP 1 43.273 14.968 2.850 0.00 3.14
ATOM 14470 POL STP 1 44.653 16.276 5.588 0.00 3.27
ATOM 14653 POL STP 1 44.582 16.446 5.731 0.00 3.13
ATOM 10406 APOL STP 1 46.903 12.792 3.468 0.00 3.48
ATOM 14231 APOL STP 1 46.825 12.913 3.550 0.00 3.52
ATOM 14140 POL STP 1 45.812 16.050 5.390 0.00 3.85
ATOM 14473 POL STP 1 45.652 15.826 5.203 0.00 3.96
ATOM 14653 POL STP 1 45.262 16.678 5.921 0.00 3.19
ATOM 12155 APOL STP 1 46.926 16.957 3.364 0.00 3.25
ATOM 14140 POL STP 1 46.660 16.566 4.189 0.00 3.93
ATOM 14140 POL STP 1 46.875 17.790 4.188 0.00 3.08
ATOM 14140 POL STP 1 46.612 16.546 4.187 0.00 3.94
ATOM 12154 POL STP 1 49.631 16.421 4.172 0.00 3.16
ATOM 12155 APOL STP 1 49.566 16.351 4.025 0.00 3.15
ATOM 12154 POL STP 1 49.044 16.338 4.558 0.00 3.40
ATOM 13422 POL STP 1 48.443 17.077 5.180 0.00 3.33
ATOM 11812 APOL STP 1 48.172 15.631 4.241 0.00 3.58
ATOM 11935 APOL STP 1 47.156 15.019 4.348 0.00 3.79
ATOM 12155 APOL STP 1 48.317 15.966 4.207 0.00 3.66
ATOM 12215 APOL STP 1 46.677 14.428 4.267 0.00 3.88
ATOM 11935 APOL STP 1 47.017 15.192 4.343 0.00 3.87
ATOM 12155 APOL STP 1 48.306 15.967 4.208 0.00 3.67
ATOM 12215 APOL STP 1 46.521 14.861 4.274 0.00 3.99
ATOM 11936 POL STP 1 46.421 15.991 4.509 0.00 4.21
ATOM 14140 POL STP 1 46.483 16.058 4.506 0.00 4.19
ATOM 12215 POL STP 1 46.102 15.726 4.454 0.00 4.26
ATOM 14140 POL STP 1 46.408 16.039 4.611 0.00 4.15
ATOM 12155 APOL STP 1 48.732 16.036 3.968 0.00 3.43
ATOM 12155 APOL STP 1 48.662 16.091 3.790 0.00 3.33
ATOM 12155 APOL STP 1 48.652 16.080 3.806 0.00 3.35
ATOM 12155 APOL STP 1 48.651 16.076 3.813 0.00 3.35
ATOM 14140 POL STP 1 46.897 16.320 4.463 0.00 4.07
ATOM 12155 APOL STP 1 48.625 16.008 3.999 0.00 3.48
ATOM 12155 APOL STP 1 48.654 16.070 3.827 0.00 3.36
ATOM 14231 APOL STP 1 46.689 13.867 4.017 0.00 3.70
ATOM 14226 APOL STP 1 46.682 14.298 4.328 0.00 3.81
ATOM 14473 POL STP 1 45.022 15.788 3.406 0.00 4.02
ATOM 14473 POL STP 1 45.722 15.769 5.016 0.00 4.03
ATOM 13422 POL STP 1 48.379 17.625 5.373 0.00 3.18
ATOM 14140 POL STP 1 47.510 16.874 4.968 0.00 3.64
ATOM 14140 POL STP 1 47.923 17.507 5.263 0.00 3.30
ATOM 14140 POL STP 1 46.418 16.313 5.531 0.00 3.62
ATOM 14140 POL STP 1 46.059 16.295 5.917 0.00 3.54
ATOM 10725 APOL STP 1 46.192 11.694 2.273 0.00 3.88
ATOM 12215 APOL STP 1 46.124 11.766 2.313 0.00 3.89
ATOM 14231 APOL STP 1 46.625 12.917 3.489 0.00 3.58
ATOM 14898 APOL STP 1 45.082 11.948 1.083 0.00 4.31
ATOM 13260 POL STP 1 45.245 14.567 6.391 0.00 3.10
ATOM 14473 POL STP 1 45.521 15.460 5.489 0.00 3.69
ATOM 13455 POL STP 1 45.137 14.524 6.449 0.00 3.04
ATOM 14898 APOL STP 1 44.843 11.823 1.295 0.00 4.04
TER
END

58
distro/test_data/fpocket/1aaxa_out/pockets/pocket10_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 15.4934
HEADER 1 - Number of V. Vertices : 60
HEADER 2 - Mean alpha-sphere radius : 4.0572
HEADER 3 - Mean alpha-sphere SA : 0.6104
HEADER 4 - Mean B-factor : 0.1394
HEADER 5 - Hydrophobicity Score : -4.4167
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 3.4167
HEADER 8 - Real volume (approximation) : 2067.2034
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 8.8333
HEADER 11 - Number of apolar alpha sphere : 12
HEADER 12 - Proportion of apolar alpha sphere : 0.2000
ATOM 1405 NH2 ARG A 169 28.444 13.039 28.143 1.00 29.05 N 0
ATOM 854 CG LYS A 103 32.547 11.315 28.035 1.00 19.43 C 0
ATOM 855 CD LYS A 103 32.886 10.676 29.382 1.00 27.95 C 0
ATOM 857 NZ LYS A 103 30.563 9.741 29.609 1.00 30.68 N 0
ATOM 1403 CZ ARG A 169 28.980 14.076 27.507 1.00 29.27 C 0
ATOM 853 CB LYS A 103 33.621 12.304 27.615 1.00 16.85 C 0
ATOM 1402 NE ARG A 169 28.685 15.316 27.883 1.00 26.73 N 0
ATOM 1712 O GLU A 207 37.489 14.738 32.288 1.00 30.21 O 0
ATOM 1724 ND1 HIS A 208 36.713 17.974 30.168 1.00 22.22 N 0
ATOM 852 O LYS A 103 35.091 14.530 26.790 1.00 16.58 O 0
ATOM 1401 CD ARG A 169 29.204 16.510 27.219 1.00 25.95 C 0
ATOM 1404 NH1 ARG A 169 29.798 13.875 26.474 1.00 25.58 N 0
ATOM 1719 CA HIS A 208 38.111 15.208 29.641 1.00 20.41 C 0
ATOM 851 C LYS A 103 34.475 13.940 25.880 1.00 17.57 C 0
ATOM 850 CA LYS A 103 33.414 12.869 26.206 1.00 15.34 C 0
ATOM 1728 N GLY A 209 37.588 13.671 27.858 1.00 17.90 N 0
ATOM 861 O SER A 104 34.003 16.898 24.482 1.00 15.36 O 0
ATOM 1726 CE1 HIS A 208 36.729 19.149 30.774 1.00 20.46 C 0
ATOM 1400 CG ARG A 169 28.328 17.711 27.496 1.00 24.00 C 0
ATOM 1399 CB ARG A 169 28.711 18.882 26.625 1.00 22.58 C 0
ATOM 1422 CD1 ILE A 171 31.584 19.060 23.139 1.00 20.60 C 0
ATOM 1409 O GLU A 170 32.098 21.771 25.737 1.00 19.58 O 0
ATOM 1406 N GLU A 170 29.457 21.991 26.580 1.00 21.37 N 0
ATOM 1396 CA ARG A 169 27.920 20.162 26.916 1.00 23.27 C 0
ATOM 1391 O THR A 168 25.957 19.660 28.823 1.00 28.22 O 0
ATOM 873 NH1 ARG A 105 34.205 23.604 27.620 1.00 38.17 N 0
ATOM 870 CD ARG A 105 35.838 21.405 27.224 1.00 33.10 C 0
ATOM 868 CB ARG A 105 36.582 19.120 26.550 1.00 22.31 C 0
ATOM 865 CA ARG A 105 35.826 18.813 25.250 1.00 20.28 C 0
ATOM 1729 CA GLY A 209 37.891 12.600 26.933 1.00 16.73 C 0
ATOM 843 O GLN A 102 35.478 11.098 25.479 1.00 14.37 O 0
ATOM 1721 O HIS A 208 39.579 13.498 28.884 1.00 22.07 O 0
ATOM 1705 O PRO A 206 41.102 12.978 31.861 1.00 28.44 O 0
ATOM 1720 C HIS A 208 38.481 14.038 28.765 1.00 19.24 C 0
ATOM 871 NE ARG A 105 36.295 22.680 27.758 1.00 35.39 N 0
ATOM 872 CZ ARG A 105 35.491 23.718 27.938 1.00 37.75 C 0
ATOM 1727 NE2 HIS A 208 37.909 19.707 30.568 1.00 21.83 N 0
ATOM 874 NH2 ARG A 105 35.960 24.860 28.430 1.00 36.06 N 0
TER
END

81
distro/test_data/fpocket/1aaxa_out/pockets/pocket10_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 15.4934
HEADER 1 - Number of V. Vertices : 60
HEADER 2 - Mean alpha-sphere radius : 4.0572
HEADER 3 - Mean alpha-sphere SA : 0.6104
HEADER 4 - Mean B-factor : 0.1394
HEADER 5 - Hydrophobicity Score : -4.4167
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 3.4167
HEADER 8 - Real volume (approximation) : 2067.2034
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 8.8333
HEADER 11 - Number of apolar alpha sphere : 12
HEADER 12 - Proportion of apolar alpha sphere : 0.2000
ATOM 3519 POL STP 11 30.769 12.708 30.011 0.00 3.00
ATOM 4397 APOL STP 11 31.255 13.838 30.425 0.00 3.71
ATOM 4397 APOL STP 11 31.720 14.474 30.609 0.00 4.16
ATOM 4397 POL STP 11 31.280 14.243 31.108 0.00 4.28
ATOM 3105 POL STP 11 32.314 15.363 31.675 0.00 5.25
ATOM 4397 APOL STP 11 31.727 14.494 30.631 0.00 4.18
ATOM 4873 POL STP 11 32.365 15.454 31.585 0.00 5.22
ATOM 3893 POL STP 11 32.409 15.681 29.842 0.00 4.22
ATOM 5614 POL STP 11 32.074 15.229 28.768 0.00 3.50
ATOM 5614 POL STP 11 32.193 15.329 28.509 0.00 3.46
ATOM 4873 POL STP 11 32.538 15.942 30.411 0.00 4.65
ATOM 4873 POL STP 11 32.542 15.841 30.511 0.00 4.70
ATOM 4873 POL STP 11 33.657 15.163 30.667 0.00 4.18
ATOM 6163 POL STP 11 34.629 15.119 30.245 0.00 3.54
ATOM 7441 POL STP 11 32.227 15.738 27.091 0.00 3.12
ATOM 5614 POL STP 11 32.236 15.161 28.131 0.00 3.22
ATOM 7440 POL STP 11 32.253 15.451 27.260 0.00 3.02
ATOM 5614 POL STP 11 32.001 15.103 28.840 0.00 3.46
ATOM 6163 POL STP 11 34.951 14.113 30.143 0.00 3.38
ATOM 3927 POL STP 11 35.597 12.531 30.433 0.00 3.45
ATOM 6163 POL STP 11 35.200 13.735 30.134 0.00 3.30
ATOM 6163 POL STP 11 35.143 13.928 29.984 0.00 3.25
ATOM 7441 POL STP 11 32.281 15.932 26.928 0.00 3.14
ATOM 7441 POL STP 11 32.181 15.827 26.739 0.00 3.09
ATOM 3896 APOL STP 11 31.281 17.727 32.639 0.00 5.93
ATOM 4873 POL STP 11 31.399 17.593 32.490 0.00 5.81
ATOM 6047 APOL STP 11 31.599 18.022 26.030 0.00 3.07
ATOM 6047 POL STP 11 32.272 18.473 27.273 0.00 3.64
ATOM 6047 POL STP 11 31.932 18.582 26.333 0.00 3.25
ATOM 6006 APOL STP 11 30.634 20.120 30.442 0.00 4.45
ATOM 6008 POL STP 11 30.566 20.415 31.736 0.00 5.50
ATOM 6004 POL STP 11 31.985 20.235 30.371 0.00 4.88
ATOM 6176 POL STP 11 32.475 20.170 29.887 0.00 4.46
ATOM 3898 APOL STP 11 32.194 19.068 29.713 0.00 4.66
ATOM 4874 APOL STP 11 32.237 19.056 29.631 0.00 4.64
ATOM 6006 APOL STP 11 31.723 19.861 30.572 0.00 5.06
ATOM 4874 POL STP 11 32.784 18.535 28.495 0.00 4.31
ATOM 6047 POL STP 11 32.788 18.443 28.174 0.00 4.18
ATOM 6048 POL STP 11 32.919 18.118 28.358 0.00 4.21
ATOM 4874 POL STP 11 32.358 19.010 29.346 0.00 4.55
ATOM 6176 POL STP 11 32.865 18.686 28.540 0.00 4.24
ATOM 4874 POL STP 11 32.302 19.122 29.500 0.00 4.61
ATOM 6004 POL STP 11 31.904 19.812 30.226 0.00 4.90
ATOM 6176 POL STP 11 32.634 19.243 29.258 0.00 4.37
ATOM 6047 POL STP 11 32.897 18.550 27.921 0.00 3.97
ATOM 6176 APOL STP 11 33.300 19.119 27.553 0.00 3.43
ATOM 6048 POL STP 11 32.982 17.697 28.408 0.00 4.13
ATOM 6048 POL STP 11 33.406 17.695 28.206 0.00 3.86
ATOM 4921 APOL STP 11 36.122 10.374 28.663 0.00 3.33
ATOM 4921 APOL STP 11 36.178 11.045 29.305 0.00 3.31
ATOM 4924 POL STP 11 37.302 9.941 31.351 0.00 4.89
ATOM 7584 POL STP 11 37.107 10.356 31.081 0.00 4.56
ATOM 7584 POL STP 11 36.642 11.080 30.805 0.00 4.04
ATOM 4924 POL STP 11 37.139 10.196 30.602 0.00 4.45
ATOM 7584 POL STP 11 37.111 10.273 30.669 0.00 4.44
ATOM 6176 POL STP 11 34.353 21.497 30.259 0.00 3.38
ATOM 6183 POL STP 11 34.390 21.597 30.371 0.00 3.41
ATOM 9205 POL STP 11 35.904 22.755 31.575 0.00 3.78
ATOM 9205 POL STP 11 36.109 22.753 31.384 0.00 3.63
ATOM 9205 POL STP 11 35.928 22.619 31.346 0.00 3.61
TER
END

56
distro/test_data/fpocket/1aaxa_out/pockets/pocket11_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 13.8118
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 3.8080
HEADER 3 - Mean alpha-sphere SA : 0.5913
HEADER 4 - Mean B-factor : 0.2136
HEADER 5 - Hydrophobicity Score : 17.5385
HEADER 6 - Polarity Score : 8
HEADER 7 - Volume Score : 3.4615
HEADER 8 - Real volume (approximation) : 1991.0597
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 25.0667
HEADER 11 - Number of apolar alpha sphere : 30
HEADER 12 - Proportion of apolar alpha sphere : 0.5660
ATOM 1560 OG SER A 187 55.385 31.799 12.338 1.00 21.04 O 0
ATOM 2393 CD2 LEU A 294 58.016 37.745 15.627 1.00 33.56 C 0
ATOM 2389 O LEU A 294 54.106 36.419 13.620 1.00 32.89 O 0
ATOM 2390 CB LEU A 294 56.110 36.201 15.963 1.00 32.18 C 0
ATOM 2392 CD1 LEU A 294 58.382 35.518 16.699 1.00 30.47 C 0
ATOM 1559 CB SER A 187 56.419 31.181 11.568 1.00 25.65 C 0
ATOM 1572 CB ALA A 189 55.919 32.280 16.026 1.00 23.24 C 0
ATOM 1553 OE1 GLU A 186 51.941 34.062 8.301 1.00 58.35 O 0
ATOM 2407 CD2 HIS A 296 52.961 38.773 11.717 1.00 51.66 C 0
ATOM 2409 NE2 HIS A 296 54.127 39.409 12.071 1.00 53.48 N 0
ATOM 1549 O GLU A 186 55.915 30.457 8.532 1.00 27.70 O 0
ATOM 1550 CB GLU A 186 52.897 31.420 8.594 1.00 33.32 C 0
ATOM 2397 O SER A 295 50.223 35.953 12.974 1.00 34.74 O 0
ATOM 1578 OG SER A 190 52.663 31.863 12.414 1.00 36.43 O 0
ATOM 2239 CB ILE A 275 63.814 23.151 18.421 1.00 25.14 C 0
ATOM 2222 CD2 LEU A 272 63.223 24.808 12.773 1.00 28.51 C 0
ATOM 2241 CG2 ILE A 275 64.995 24.006 18.882 1.00 24.69 C 0
ATOM 2242 CD1 ILE A 275 64.998 21.682 16.719 1.00 24.19 C 0
ATOM 2218 O LEU A 272 60.669 24.414 16.584 1.00 22.10 O 0
ATOM 2216 CA LEU A 272 61.235 23.322 14.507 1.00 22.30 C 0
ATOM 2250 OE1 GLU A 276 61.935 29.449 19.031 1.00 28.87 O 0
ATOM 2243 N GLU A 276 61.473 25.144 19.316 1.00 22.36 N 0
ATOM 2247 CB GLU A 276 60.295 27.176 18.578 1.00 24.24 C 0
ATOM 1566 CG PRO A 188 58.870 27.329 13.528 1.00 25.49 C 0
ATOM 2238 O ILE A 275 62.840 24.885 21.091 1.00 23.58 O 0
ATOM 2268 CE LYS A 279 64.271 29.553 21.430 1.00 27.85 C 0
ATOM 2244 CA GLU A 276 61.036 26.474 19.723 1.00 20.80 C 0
ATOM 2251 OE2 GLU A 276 60.352 30.610 19.974 1.00 26.29 O 0
ATOM 2360 CD1 TRP A 291 56.760 31.775 19.894 1.00 22.10 C 0
ATOM 2248 CG GLU A 276 59.697 28.563 18.913 1.00 24.68 C 0
ATOM 2249 CD GLU A 276 60.736 29.612 19.332 1.00 26.56 C 0
ATOM 1569 CA ALA A 189 55.397 30.853 16.194 1.00 24.73 C 0
ATOM 1568 N ALA A 189 56.118 29.942 15.317 1.00 24.85 N 0
ATOM 1567 CD PRO A 188 58.286 28.408 12.629 1.00 26.20 C 0
ATOM 1565 CB PRO A 188 58.165 27.592 14.831 1.00 23.74 C 0
ATOM 2219 CB LEU A 272 60.889 24.116 13.248 1.00 26.14 C 0
TER
END

74
distro/test_data/fpocket/1aaxa_out/pockets/pocket11_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 13.8118
HEADER 1 - Number of V. Vertices : 53
HEADER 2 - Mean alpha-sphere radius : 3.8080
HEADER 3 - Mean alpha-sphere SA : 0.5913
HEADER 4 - Mean B-factor : 0.2136
HEADER 5 - Hydrophobicity Score : 17.5385
HEADER 6 - Polarity Score : 8
HEADER 7 - Volume Score : 3.4615
HEADER 8 - Real volume (approximation) : 1991.0597
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 25.0667
HEADER 11 - Number of apolar alpha sphere : 30
HEADER 12 - Proportion of apolar alpha sphere : 0.5660
ATOM 4627 POL STP 12 57.904 35.173 12.294 0.00 4.21
ATOM 4627 APOL STP 12 58.175 34.899 12.573 0.00 4.18
ATOM 10469 POL STP 12 58.097 35.367 11.789 0.00 4.52
ATOM 7648 APOL STP 12 57.600 34.125 13.628 0.00 3.46
ATOM 10468 APOL STP 12 58.325 34.882 12.485 0.00 4.26
ATOM 10469 APOL STP 12 58.358 33.556 13.592 0.00 3.67
ATOM 7209 POL STP 12 55.929 36.112 9.392 0.00 4.61
ATOM 10470 POL STP 12 56.950 35.931 9.056 0.00 5.40
ATOM 10469 POL STP 12 57.384 36.080 8.593 0.00 5.81
ATOM 10470 POL STP 12 56.453 35.570 9.419 0.00 4.89
ATOM 10469 POL STP 12 55.538 34.096 9.373 0.00 3.75
ATOM 13392 POL STP 12 55.374 33.917 9.413 0.00 3.61
ATOM 7209 POL STP 12 52.617 35.728 10.910 0.00 3.17
ATOM 14346 POL STP 12 52.661 34.827 11.291 0.00 3.17
ATOM 14347 POL STP 12 54.045 34.499 10.873 0.00 3.35
ATOM 7888 APOL STP 12 64.677 24.787 15.713 0.00 3.28
ATOM 13813 APOL STP 12 63.856 25.726 16.074 0.00 3.48
ATOM 13810 APOL STP 12 63.615 24.744 15.811 0.00 3.06
ATOM 13817 POL STP 12 63.895 27.043 16.236 0.00 4.18
ATOM 13813 POL STP 12 63.394 25.880 16.972 0.00 3.12
ATOM 13817 POL STP 12 63.683 26.914 16.611 0.00 3.92
ATOM 13817 POL STP 12 63.131 27.463 15.768 0.00 4.00
ATOM 13850 APOL STP 12 62.529 28.002 15.244 0.00 4.10
ATOM 13850 APOL STP 12 62.367 27.711 15.281 0.00 3.93
ATOM 9563 POL STP 12 64.241 27.157 19.224 0.00 3.26
ATOM 12685 POL STP 12 64.146 27.105 19.151 0.00 3.22
ATOM 12685 POL STP 12 64.022 27.209 19.435 0.00 3.09
ATOM 12685 POL STP 12 63.961 26.833 19.079 0.00 3.02
ATOM 12678 POL STP 12 63.215 27.032 17.628 0.00 3.07
ATOM 13817 POL STP 12 63.651 26.918 16.619 0.00 3.89
ATOM 12685 POL STP 12 63.945 27.010 18.483 0.00 3.21
ATOM 7648 APOL STP 12 58.969 32.295 17.423 0.00 3.36
ATOM 11683 APOL STP 12 58.593 31.128 17.353 0.00 3.20
ATOM 12602 APOL STP 12 59.756 31.914 16.379 0.00 3.87
ATOM 13338 APOL STP 12 58.222 30.779 17.388 0.00 3.07
ATOM 12601 APOL STP 12 58.939 31.203 16.996 0.00 3.35
ATOM 12602 APOL STP 12 59.207 31.120 16.538 0.00 3.52
ATOM 12602 POL STP 12 61.019 32.410 16.363 0.00 4.09
ATOM 14556 APOL STP 12 60.439 31.646 15.168 0.00 4.64
ATOM 14556 APOL STP 12 60.604 31.682 15.101 0.00 4.71
ATOM 13338 APOL STP 12 58.223 30.779 17.386 0.00 3.07
ATOM 12757 APOL STP 12 59.732 30.850 15.912 0.00 3.77
ATOM 14556 APOL STP 12 60.418 31.598 15.184 0.00 4.61
ATOM 12757 APOL STP 12 60.986 28.987 15.884 0.00 3.32
ATOM 13850 APOL STP 12 61.509 28.676 15.553 0.00 3.59
ATOM 12757 APOL STP 12 60.558 30.083 15.784 0.00 3.58
ATOM 14556 APOL STP 12 60.586 31.470 15.146 0.00 4.58
ATOM 13850 APOL STP 12 61.120 27.297 15.621 0.00 3.07
ATOM 14559 APOL STP 12 61.728 26.765 14.755 0.00 3.16
ATOM 14552 APOL STP 12 59.909 32.275 14.082 0.00 4.44
ATOM 14552 APOL STP 12 59.276 31.861 14.113 0.00 3.89
ATOM 14556 APOL STP 12 60.431 31.638 15.172 0.00 4.64
ATOM 14556 APOL STP 12 61.153 30.805 14.930 0.00 4.39
TER
END

46
distro/test_data/fpocket/1aaxa_out/pockets/pocket12_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 13.1009
HEADER 1 - Number of V. Vertices : 46
HEADER 2 - Mean alpha-sphere radius : 3.7240
HEADER 3 - Mean alpha-sphere SA : 0.4545
HEADER 4 - Mean B-factor : 0.2816
HEADER 5 - Hydrophobicity Score : 19.4444
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 4.4444
HEADER 8 - Real volume (approximation) : 1513.4451
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 12.4706
HEADER 11 - Number of apolar alpha sphere : 17
HEADER 12 - Proportion of apolar alpha sphere : 0.3696
ATOM 1937 CD ARG A 238 61.139 11.906 31.991 1.00 56.09 C 0
ATOM 631 OE2 GLU A 76 59.095 8.046 28.227 1.00 43.37 O 0
ATOM 1936 CG ARG A 238 60.819 13.139 31.142 1.00 49.20 C 0
ATOM 1940 NH1 ARG A 238 62.376 10.074 30.165 1.00 70.12 N 0
ATOM 1928 CD LYS A 237 54.898 12.717 31.079 1.00 48.01 C 0
ATOM 1926 CB LYS A 237 56.670 14.308 31.855 1.00 38.92 C 0
ATOM 1905 CD2 LEU A 234 56.547 11.403 26.684 1.00 14.85 C 0
ATOM 1901 O LEU A 234 58.514 14.937 28.992 1.00 28.02 O 0
ATOM 626 O GLU A 76 54.115 9.261 29.603 1.00 26.56 O 0
ATOM 628 CG GLU A 76 56.796 7.455 28.288 1.00 33.20 C 0
ATOM 2025 CG2 VAL A 249 58.323 10.751 20.937 1.00 17.12 C 0
ATOM 1975 O SER A 243 63.552 11.168 25.406 1.00 30.87 O 0
ATOM 1985 N ASP A 245 62.875 11.639 21.734 1.00 27.54 N 0
ATOM 1904 CD1 LEU A 234 57.276 11.790 24.347 1.00 19.12 C 0
ATOM 1979 CA VAL A 244 62.700 13.131 23.622 1.00 26.20 C 0
ATOM 630 OE1 GLU A 76 58.118 7.633 26.294 1.00 41.11 O 0
ATOM 1989 CB ASP A 245 63.625 9.652 20.554 1.00 30.75 C 0
ATOM 1988 O ASP A 245 61.199 10.503 19.442 1.00 26.41 O 0
ATOM 2014 CB LYS A 248 61.344 7.082 19.184 1.00 26.65 C 0
ATOM 1902 CB LEU A 234 57.574 13.613 26.015 1.00 19.99 C 0
ATOM 1984 CG2 VAL A 244 61.073 14.648 24.782 1.00 24.89 C 0
ATOM 1900 C LEU A 234 58.199 15.229 27.835 1.00 24.10 C 0
ATOM 1977 OG SER A 243 63.207 13.407 28.145 1.00 31.29 O 0
ATOM 1983 CG1 VAL A 244 60.841 14.193 22.334 1.00 24.63 C 0
ATOM 2018 NZ LYS A 248 64.510 4.143 20.168 1.00 50.90 N 0
ATOM 2015 CG LYS A 248 62.084 5.752 19.283 1.00 37.23 C 0
TER
END

67
distro/test_data/fpocket/1aaxa_out/pockets/pocket12_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 13.1009
HEADER 1 - Number of V. Vertices : 46
HEADER 2 - Mean alpha-sphere radius : 3.7240
HEADER 3 - Mean alpha-sphere SA : 0.4545
HEADER 4 - Mean B-factor : 0.2816
HEADER 5 - Hydrophobicity Score : 19.4444
HEADER 6 - Polarity Score : 7
HEADER 7 - Volume Score : 4.4444
HEADER 8 - Real volume (approximation) : 1513.4451
HEADER 9 - Charge Score : 1
HEADER 10 - Local hydrophobic density Score : 12.4706
HEADER 11 - Number of apolar alpha sphere : 17
HEADER 12 - Proportion of apolar alpha sphere : 0.3696
ATOM 3927 POL STP 13 59.385 10.798 29.663 0.00 3.12
ATOM 3927 APOL STP 13 58.012 10.890 30.314 0.00 3.69
ATOM 4895 APOL STP 13 57.975 11.322 30.956 0.00 3.38
ATOM 3143 APOL STP 13 57.966 11.608 29.858 0.00 3.48
ATOM 4896 APOL STP 13 57.950 11.799 30.034 0.00 3.35
ATOM 3927 APOL STP 13 58.004 11.051 30.039 0.00 3.67
ATOM 6319 POL STP 13 57.345 10.511 29.953 0.00 3.48
ATOM 6319 POL STP 13 57.299 10.431 29.856 0.00 3.40
ATOM 6319 POL STP 13 57.641 9.669 31.768 0.00 4.16
ATOM 6319 POL STP 13 57.654 9.286 32.154 0.00 4.36
ATOM 6328 POL STP 13 60.418 9.834 23.884 0.00 3.73
ATOM 8442 POL STP 13 60.471 10.493 23.959 0.00 3.47
ATOM 8450 APOL STP 13 60.244 11.127 23.436 0.00 3.17
ATOM 6734 POL STP 13 60.387 9.611 23.942 0.00 3.82
ATOM 6734 POL STP 13 60.524 9.365 23.804 0.00 3.87
ATOM 8181 POL STP 13 61.115 8.398 23.571 0.00 4.12
ATOM 8181 POL STP 13 60.794 8.449 23.282 0.00 4.11
ATOM 8213 POL STP 13 60.835 8.904 22.541 0.00 3.51
ATOM 8181 APOL STP 13 60.729 8.188 23.127 0.00 4.14
ATOM 8209 APOL STP 13 60.751 8.535 22.441 0.00 3.62
ATOM 5027 POL STP 13 60.106 10.978 26.409 0.00 3.59
ATOM 6733 POL STP 13 59.620 10.503 26.179 0.00 3.24
ATOM 8419 APOL STP 13 60.115 11.114 26.435 0.00 3.59
ATOM 6733 POL STP 13 60.140 10.487 25.920 0.00 3.52
ATOM 8421 POL STP 13 60.172 11.180 26.738 0.00 3.63
ATOM 8419 APOL STP 13 60.252 11.584 25.897 0.00 3.36
ATOM 8445 APOL STP 13 60.373 11.537 25.155 0.00 3.21
ATOM 8417 APOL STP 13 60.298 13.084 27.284 0.00 3.05
ATOM 8419 POL STP 13 60.460 11.883 26.738 0.00 3.44
ATOM 8417 POL STP 13 60.263 13.002 27.369 0.00 3.07
ATOM 8419 POL STP 13 60.012 11.923 27.928 0.00 3.53
ATOM 5027 POL STP 13 60.531 11.189 27.315 0.00 3.57
ATOM 8421 POL STP 13 60.080 11.540 27.709 0.00 3.67
ATOM 8421 POL STP 13 60.291 11.370 27.136 0.00 3.70
ATOM 8421 POL STP 13 60.011 11.677 27.906 0.00 3.64
ATOM 8419 APOL STP 13 59.761 11.775 28.073 0.00 3.52
ATOM 3927 POL STP 13 59.866 11.554 28.059 0.00 3.60
ATOM 8421 APOL STP 13 59.959 11.641 27.935 0.00 3.64
ATOM 8421 POL STP 13 60.041 11.552 27.765 0.00 3.66
ATOM 8450 APOL STP 13 60.182 11.336 23.353 0.00 3.10
ATOM 8450 APOL STP 13 60.233 11.330 23.275 0.00 3.07
ATOM 6733 POL STP 13 63.235 5.599 25.400 0.00 5.58
ATOM 8223 POL STP 13 62.565 6.346 24.275 0.00 5.05
ATOM 8223 POL STP 13 62.617 6.394 24.220 0.00 5.01
ATOM 8223 APOL STP 13 61.872 6.841 23.751 0.00 4.60
ATOM 8223 POL STP 13 62.482 6.454 24.199 0.00 4.98
TER
END

46
distro/test_data/fpocket/1aaxa_out/pockets/pocket13_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 12.9715
HEADER 1 - Number of V. Vertices : 45
HEADER 2 - Mean alpha-sphere radius : 3.3793
HEADER 3 - Mean alpha-sphere SA : 0.4294
HEADER 4 - Mean B-factor : 0.0120
HEADER 5 - Hydrophobicity Score : 22.5000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.8000
HEADER 8 - Real volume (approximation) : 511.2551
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 15.6471
HEADER 11 - Number of apolar alpha sphere : 17
HEADER 12 - Proportion of apolar alpha sphere : 0.3778
ATOM 764 ND1 HIS A 94 28.279 8.112 10.339 1.00 16.65 N 0
ATOM 545 O TYR A 66 31.124 4.609 11.311 1.00 17.16 O 0
ATOM 555 CA ILE A 67 33.546 5.913 11.793 1.00 17.97 C 0
ATOM 558 CB ILE A 67 33.159 6.930 12.903 1.00 17.44 C 0
ATOM 559 CG1 ILE A 67 33.578 8.341 12.457 1.00 14.45 C 0
ATOM 747 CG2 THR A 91 30.179 9.559 7.380 1.00 13.34 C 0
ATOM 341 O ARG A 43 33.811 7.444 6.217 1.00 19.94 O 0
ATOM 562 N ASN A 68 35.444 6.674 10.480 1.00 15.94 N 0
ATOM 342 CB ARG A 43 31.546 5.554 6.515 1.00 18.17 C 0
ATOM 706 NE2 GLN A 85 35.103 10.059 6.826 1.00 11.98 N 0
ATOM 745 CB THR A 91 30.209 10.637 8.444 1.00 16.28 C 0
ATOM 746 OG1 THR A 91 31.127 11.655 8.037 1.00 18.86 O 0
ATOM 762 CB HIS A 94 28.986 9.163 12.516 1.00 14.88 C 0
ATOM 344 CD ARG A 43 29.766 4.468 7.982 1.00 15.68 C 0
ATOM 343 CG ARG A 43 30.063 5.381 6.801 1.00 16.92 C 0
ATOM 696 OG1 THR A 84 37.191 11.111 12.297 1.00 16.34 O 0
ATOM 703 CG GLN A 85 36.962 11.247 7.794 1.00 7.81 C 0
ATOM 561 CD1 ILE A 67 33.108 9.453 13.387 1.00 16.39 C 0
ATOM 712 CA PRO A 87 33.266 14.445 8.199 1.00 15.07 C 0
ATOM 565 O ASN A 68 37.695 8.866 10.938 1.00 16.55 O 0
ATOM 701 O GLN A 85 37.014 13.694 9.668 1.00 17.80 O 0
ATOM 715 CB PRO A 87 32.380 14.877 9.372 1.00 13.86 C 0
ATOM 774 CD1 PHE A 95 33.861 14.495 13.466 1.00 13.55 C 0
ATOM 772 CB PHE A 95 31.448 13.830 13.183 1.00 14.67 C 0
ATOM 744 O THR A 91 29.540 12.152 10.731 1.00 14.98 O 0
ATOM 717 CD PRO A 87 34.521 15.819 9.757 1.00 14.50 C 0
TER
END

66
distro/test_data/fpocket/1aaxa_out/pockets/pocket13_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 12.9715
HEADER 1 - Number of V. Vertices : 45
HEADER 2 - Mean alpha-sphere radius : 3.3793
HEADER 3 - Mean alpha-sphere SA : 0.4294
HEADER 4 - Mean B-factor : 0.0120
HEADER 5 - Hydrophobicity Score : 22.5000
HEADER 6 - Polarity Score : 4
HEADER 7 - Volume Score : 3.8000
HEADER 8 - Real volume (approximation) : 511.2551
HEADER 9 - Charge Score : 0
HEADER 10 - Local hydrophobic density Score : 15.6471
HEADER 11 - Number of apolar alpha sphere : 17
HEADER 12 - Proportion of apolar alpha sphere : 0.3778
ATOM 3564 POL STP 14 31.284 7.575 10.570 0.00 3.06
ATOM 4583 APOL STP 14 31.290 7.584 10.564 0.00 3.06
ATOM 9862 POL STP 14 31.503 7.503 9.668 0.00 3.35
ATOM 9862 APOL STP 14 31.569 7.777 9.844 0.00 3.34
ATOM 8315 POL STP 14 32.569 7.915 9.292 0.00 3.35
ATOM 9862 APOL STP 14 32.452 7.918 9.287 0.00 3.39
ATOM 8315 POL STP 14 32.826 6.734 8.980 0.00 3.02
ATOM 8315 POL STP 14 33.209 8.745 9.196 0.00 3.31
ATOM 9862 APOL STP 14 32.187 7.529 9.168 0.00 3.37
ATOM 8328 POL STP 14 32.988 8.860 9.172 0.00 3.38
ATOM 8328 POL STP 14 33.116 9.389 9.368 0.00 3.30
ATOM 9862 APOL STP 14 32.914 8.769 9.182 0.00 3.37
ATOM 9879 POL STP 14 32.950 8.910 9.038 0.00 3.29
ATOM 8326 APOL STP 14 31.249 8.707 10.544 0.00 3.04
ATOM 9862 APOL STP 14 31.516 8.054 9.946 0.00 3.26
ATOM 9862 APOL STP 14 31.666 7.305 9.380 0.00 3.36
ATOM 3586 POL STP 14 31.041 7.025 9.298 0.00 3.15
ATOM 5240 POL STP 14 31.123 7.089 9.290 0.00 3.20
ATOM 5237 APOL STP 14 31.134 6.949 9.263 0.00 3.11
ATOM 9862 APOL STP 14 31.106 7.145 9.238 0.00 3.18
ATOM 9862 POL STP 14 31.207 7.163 9.312 0.00 3.24
ATOM 6842 POL STP 14 34.119 11.252 10.207 0.00 3.72
ATOM 10095 POL STP 14 34.357 10.939 10.177 0.00 3.54
ATOM 6842 POL STP 14 34.042 11.359 10.331 0.00 3.72
ATOM 10095 POL STP 14 34.128 11.280 10.199 0.00 3.72
ATOM 10361 POL STP 14 33.993 11.539 10.423 0.00 3.73
ATOM 10095 POL STP 14 34.842 10.303 10.133 0.00 3.29
ATOM 7202 POL STP 14 34.845 9.704 9.932 0.00 3.14
ATOM 10095 POL STP 14 34.836 10.255 10.097 0.00 3.29
ATOM 14067 POL STP 14 34.136 11.405 10.202 0.00 3.72
ATOM 10361 POL STP 14 34.131 11.459 9.973 0.00 3.58
ATOM 14067 POL STP 14 34.137 11.444 10.150 0.00 3.68
ATOM 9892 APOL STP 14 33.946 11.945 10.865 0.00 3.64
ATOM 10361 APOL STP 14 33.952 11.814 10.687 0.00 3.69
ATOM 14065 POL STP 14 34.041 12.047 10.840 0.00 3.59
ATOM 7169 POL STP 14 32.901 11.768 10.921 0.00 3.39
ATOM 8330 POL STP 14 32.248 10.717 10.731 0.00 3.06
ATOM 8336 POL STP 14 32.830 11.961 10.844 0.00 3.30
ATOM 8336 APOL STP 14 33.101 11.841 10.878 0.00 3.46
ATOM 8330 APOL STP 14 32.434 10.483 10.566 0.00 3.08
ATOM 10361 APOL STP 14 33.759 11.709 10.580 0.00 3.66
ATOM 9892 APOL STP 14 33.518 12.007 11.025 0.00 3.50
ATOM 14067 POL STP 14 34.096 11.469 10.268 0.00 3.72
ATOM 14065 POL STP 14 34.014 11.904 10.700 0.00 3.64
ATOM 14096 APOL STP 14 34.273 12.956 10.841 0.00 3.07
TER
END

45
distro/test_data/fpocket/1aaxa_out/pockets/pocket14_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 12.1330
HEADER 1 - Number of V. Vertices : 41
HEADER 2 - Mean alpha-sphere radius : 3.4251
HEADER 3 - Mean alpha-sphere SA : 0.4164
HEADER 4 - Mean B-factor : 0.3363
HEADER 5 - Hydrophobicity Score : 38.8000
HEADER 6 - Polarity Score : 5
HEADER 7 - Volume Score : 4.2000
HEADER 8 - Real volume (approximation) : 789.5585
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 19.7143
HEADER 11 - Number of apolar alpha sphere : 21
HEADER 12 - Proportion of apolar alpha sphere : 0.5122
ATOM 2 CA GLU A 2 69.373 15.173 20.679 1.00 53.47 C 0
ATOM 1967 CA SER A 242 67.051 15.665 25.556 1.00 34.57 C 0
ATOM 6 CG GLU A 2 69.774 17.176 22.272 1.00 55.63 C 0
ATOM 10 N MET A 3 67.565 16.180 19.417 1.00 48.64 N 0
ATOM 1962 O PRO A 241 64.614 16.474 24.672 1.00 32.12 O 0
ATOM 1981 O VAL A 244 64.057 13.562 21.687 1.00 27.59 O 0
ATOM 17 CE MET A 3 63.154 17.132 20.756 1.00 48.94 C 0
ATOM 15 CG MET A 3 65.351 18.288 19.696 1.00 43.59 C 0
ATOM 1961 C PRO A 241 65.095 17.059 25.648 1.00 33.52 C 0
ATOM 1966 N SER A 242 66.249 16.699 26.190 1.00 32.42 N 0
ATOM 9 OE2 GLU A 2 69.397 19.542 22.133 1.00 58.87 O 0
ATOM 1963 CB PRO A 241 64.727 19.572 25.860 1.00 36.29 C 0
ATOM 1964 CG PRO A 241 65.627 20.097 26.940 1.00 36.13 C 0
ATOM 1970 CB SER A 242 68.499 15.741 26.041 1.00 37.08 C 0
ATOM 16 SD MET A 3 63.638 18.633 19.972 1.00 47.03 S 0
ATOM 22 CB GLU A 4 68.826 21.310 18.823 1.00 44.88 C 0
ATOM 25 OE1 GLU A 4 68.861 23.654 20.399 1.00 53.52 O 0
ATOM 2260 CB ALA A 278 62.405 23.107 23.896 1.00 20.29 C 0
ATOM 2241 CG2 ILE A 275 64.995 24.006 18.882 1.00 24.69 C 0
ATOM 2240 CG1 ILE A 275 64.303 21.748 18.058 1.00 24.84 C 0
ATOM 2236 CA ILE A 275 62.737 23.056 19.534 1.00 23.72 C 0
ATOM 2238 O ILE A 275 62.840 24.885 21.091 1.00 23.58 O 0
ATOM 1913 CE MET A 235 61.297 19.030 23.846 1.00 30.76 C 0
ATOM 2231 O VAL A 274 60.498 22.444 21.058 1.00 18.02 O 0
ATOM 1969 O SER A 242 67.019 13.341 25.015 1.00 33.44 O 0
TER
END

62
distro/test_data/fpocket/1aaxa_out/pockets/pocket14_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 12.1330
HEADER 1 - Number of V. Vertices : 41
HEADER 2 - Mean alpha-sphere radius : 3.4251
HEADER 3 - Mean alpha-sphere SA : 0.4164
HEADER 4 - Mean B-factor : 0.3363
HEADER 5 - Hydrophobicity Score : 38.8000
HEADER 6 - Polarity Score : 5
HEADER 7 - Volume Score : 4.2000
HEADER 8 - Real volume (approximation) : 789.5585
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 19.7143
HEADER 11 - Number of apolar alpha sphere : 21
HEADER 12 - Proportion of apolar alpha sphere : 0.5122
ATOM 2447 APOL STP 15 66.928 15.925 22.455 0.00 3.11
ATOM 6887 POL STP 15 66.818 16.142 22.464 0.00 3.14
ATOM 8436 POL STP 15 66.649 15.334 22.382 0.00 3.22
ATOM 6886 POL STP 15 65.824 16.258 21.899 0.00 3.03
ATOM 6887 POL STP 15 66.621 17.041 22.303 0.00 3.16
ATOM 8433 POL STP 15 65.779 16.070 21.884 0.00 3.05
ATOM 8433 POL STP 15 66.601 15.401 22.384 0.00 3.22
ATOM 4969 APOL STP 15 67.122 17.969 23.556 0.00 3.05
ATOM 6886 APOL STP 15 67.035 17.856 23.432 0.00 3.05
ATOM 4969 POL STP 15 67.136 18.050 23.579 0.00 3.07
ATOM 6887 POL STP 15 66.982 18.012 23.364 0.00 3.11
ATOM 4972 POL STP 15 67.127 18.781 24.084 0.00 3.09
ATOM 6886 POL STP 15 66.420 18.752 23.198 0.00 3.26
ATOM 4968 POL STP 15 68.567 19.127 25.444 0.00 3.44
ATOM 4972 POL STP 15 67.627 19.117 24.707 0.00 3.15
ATOM 6886 POL STP 15 66.187 18.873 22.906 0.00 3.37
ATOM 6887 POL STP 15 66.652 17.917 22.627 0.00 3.23
ATOM 6887 APOL STP 15 65.070 18.964 22.774 0.00 3.16
ATOM 4963 POL STP 15 66.327 21.300 21.425 0.00 3.61
ATOM 6464 POL STP 15 65.801 21.546 22.171 0.00 4.12
ATOM 6427 APOL STP 15 66.113 21.474 21.172 0.00 3.59
ATOM 6464 APOL STP 15 65.759 21.583 22.099 0.00 4.10
ATOM 6421 APOL STP 15 65.386 21.475 21.597 0.00 3.71
ATOM 6464 APOL STP 15 65.453 21.524 21.953 0.00 3.95
ATOM 6427 APOL STP 15 65.418 21.493 21.615 0.00 3.74
ATOM 6464 APOL STP 15 65.494 21.547 21.955 0.00 3.97
ATOM 6427 APOL STP 15 66.106 21.465 21.116 0.00 3.56
ATOM 7899 APOL STP 15 65.090 22.478 21.914 0.00 3.40
ATOM 6429 APOL STP 15 64.190 18.970 22.936 0.00 3.03
ATOM 6887 APOL STP 15 64.280 18.935 22.925 0.00 3.04
ATOM 6883 APOL STP 15 64.183 18.925 22.959 0.00 3.02
ATOM 6464 APOL STP 15 64.081 20.477 22.716 0.00 3.34
ATOM 6464 APOL STP 15 65.446 21.171 22.352 0.00 3.92
ATOM 6464 APOL STP 15 62.897 20.808 21.966 0.00 3.04
ATOM 6464 APOL STP 15 63.098 21.027 21.779 0.00 3.05
ATOM 6464 APOL STP 15 65.754 21.368 22.343 0.00 4.08
ATOM 7899 POL STP 15 65.784 23.029 22.371 0.00 3.71
ATOM 4974 POL STP 15 66.885 22.354 23.752 0.00 4.10
ATOM 6464 POL STP 15 66.106 21.843 22.780 0.00 4.07
ATOM 6464 APOL STP 15 66.590 22.734 23.813 0.00 4.20
ATOM 8436 POL STP 15 66.706 15.173 22.425 0.00 3.19
TER
END

45
distro/test_data/fpocket/1aaxa_out/pockets/pocket15_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : 11.6007
HEADER 1 - Number of V. Vertices : 40
HEADER 2 - Mean alpha-sphere radius : 3.6920
HEADER 3 - Mean alpha-sphere SA : 0.4452
HEADER 4 - Mean B-factor : 0.2826
HEADER 5 - Hydrophobicity Score : 8.0000
HEADER 6 - Polarity Score : 6
HEADER 7 - Volume Score : 3.0000
HEADER 8 - Real volume (approximation) : 1027.1056
HEADER 9 - Charge Score : -2
HEADER 10 - Local hydrophobic density Score : 11.0000
HEADER 11 - Number of apolar alpha sphere : 12
HEADER 12 - Proportion of apolar alpha sphere : 0.3000
ATOM 1245 O SER A 151 43.426 34.881 9.532 1.00 30.24 O 0
ATOM 1247 OG SER A 151 46.069 36.493 11.926 1.00 27.84 O 0
ATOM 1554 OE2 GLU A 186 50.967 33.611 6.369 1.00 58.73 O 0
ATOM 1246 CB SER A 151 45.041 37.160 11.233 1.00 24.28 C 0
ATOM 1244 C SER A 151 43.847 35.041 10.676 1.00 28.00 C 0
ATOM 1252 CB TYR A 152 46.084 32.459 10.659 1.00 23.02 C 0
ATOM 1487 CG2 THR A 178 45.345 31.387 7.109 1.00 20.13 C 0
ATOM 1553 OE1 GLU A 186 51.941 34.062 8.301 1.00 58.35 O 0
ATOM 1552 CD GLU A 186 51.533 33.247 7.432 1.00 55.71 C 0
ATOM 2397 O SER A 295 50.223 35.953 12.974 1.00 34.74 O 0
ATOM 1254 CD1 TYR A 152 47.165 33.341 12.775 1.00 23.46 C 0
ATOM 1253 CG TYR A 152 46.788 32.254 11.983 1.00 23.29 C 0
ATOM 1578 OG SER A 190 52.663 31.863 12.414 1.00 36.43 O 0
ATOM 1486 OG1 THR A 178 46.888 30.281 8.589 1.00 24.06 O 0
ATOM 1551 CG GLU A 186 51.739 31.736 7.658 1.00 47.88 C 0
ATOM 1577 CB SER A 190 51.773 30.900 12.949 1.00 25.97 C 0
ATOM 1255 CD2 TYR A 152 47.114 30.974 12.426 1.00 23.44 C 0
ATOM 1473 OH TYR A 176 49.610 28.207 11.679 1.00 21.51 O 0
ATOM 1485 CB THR A 178 46.371 30.268 7.250 1.00 24.67 C 0
ATOM 1550 CB GLU A 186 52.897 31.420 8.594 1.00 33.32 C 0
ATOM 2404 CB HIS A 296 50.500 39.008 12.530 1.00 44.43 C 0
ATOM 2407 CD2 HIS A 296 52.961 38.773 11.717 1.00 51.66 C 0
ATOM 2403 O HIS A 296 47.889 38.330 12.819 1.00 38.13 O 0
ATOM 1546 N GLU A 186 52.719 28.941 8.749 1.00 25.60 N 0
ATOM 1484 O THR A 178 47.941 28.155 6.454 1.00 30.55 O 0
TER
END

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