#!/usr/bin/env python
from __future__ import division
from cogent.util.unit_test import TestCase, main
from cogent.util.misc import app_path
from cogent.format.pdb_color import get_aligned_muscle, make_color_list, \
ungapped_to_pdb_numbers, get_matching_chains, get_chains, \
get_best_muscle_hits, chains_to_seqs, align_subject_to_pdb
__author__ = "Jeremy Widmann"
__copyright__ = "Copyright 2007-2012, The Cogent Project"
__credits__ = ["Jeremy Widmann", "Rob Knight"]
__license__ = "GPL"
__version__ = "1.5.3"
__maintainer__ = "Jeremy Widmann"
__email__ = "jeremy.widmann@colorado.edu"
__status__ = "Production"
"""Tests of the pdb_color module.
Owner: Jeremy Widmann jeremy.widmann@colorado.edu
Revision History:
October 2006 Jeremy Widmann: File created
"""
MUSCLE_PATH = app_path('muscle')
class PdbColorTests(TestCase):
"""Tests for pdb_color functions.
"""
def setUp(self):
"""Setup for pdb_color tests."""
#Nucleotide test data results
self.test_pdb_chains_1 = {'A': [(1, 'G'), (2, 'C'), (3, 'C'), (4, 'A'),
(5, 'C'), (6, 'C'), (7, 'C'), (8, 'U'),
(9, 'G')],
'B': [(10, 'C'), (11, 'A'), (12, 'G'),
(13, 'G'), (14, 'G'), (15, 'U'),
(16, 'C'), (17, 'G'), (18, 'G'),
(19, 'C')]}
self.ungapped_to_pdb_1 = {'A': {0: 1, 1: 2, 2: 3, 3: 4, 4: 5, 5: 6,
6: 7, 7: 8, 8: 9},
'B': {0: 10, 1: 11, 2: 12, 3: 13, 4: 14,
5: 15, 6: 16, 7: 17, 8: 18, 9: 19}}
self.test_pdb_seqs_1 = {'A': 'GCCACCCUG', 'B': 'CAGGGUCGGC'}
self.test_pdb_types_1 = {'A': 'Nucleotide', 'B': 'Nucleotide'}
#Protein test data results
self.test_pdb_chains_2 = {'A': [(1, 'ALA'), (2, 'PRO'), (3, 'ILE'),
(4, 'LYS'), (5, 'VAL'), (6, 'GLY'),
(7, 'ASP'), (8, 'ALA')]}
self.ungapped_to_pdb_2 = {'A': {0: 1, 1: 2, 2: 3, 3: 4, 4: 5, 5: 6,
6: 7, 7: 8}}
self.test_pdb_seqs_2 = {'A': 'APIKVGDA'}
self.test_pdb_types_2 = {'A': 'Protein'}
def test_get_aligned_muscle(self):
"""Tests for get_aligned_muscle function.
"""
if not MUSCLE_PATH:
return 'skipping test'
seq1 = 'ACCUG'
seq2 = 'ACGGUG'
seq1_aligned_known = 'AC-CUG'
seq2_aligned_known = 'ACGGUG'
frac_same_known = 4/5.0
seq1_aln, seq2_aln, frac_same = get_aligned_muscle(seq1,seq2)
self.assertEqual(seq1_aln,seq1_aligned_known)
self.assertEqual(seq2_aln,seq2_aligned_known)
self.assertEqual(frac_same,frac_same_known)
def test_get_chains_nucleotide(self):
"""Tests for get_chains function using nucleotide pdb lines.
"""
chains_nuc = get_chains(TEST_PDB_STRING_1.split('\n'))
self.assertEqual(chains_nuc, self.test_pdb_chains_1)
def test_get_chains_protein(self):
"""Tests for get_chains function using protein pdb lines.
"""
chains_prot = get_chains(TEST_PDB_STRING_2.split('\n'))
self.assertEqual(chains_prot, self.test_pdb_chains_2)
def test_ungapped_to_pdb_nucleotide(self):
"""Tests for ungapped_to_pdb function using nucleotide pdb chains.
"""
for k,v in self.test_pdb_chains_1.items():
self.assertEqual(ungapped_to_pdb_numbers(v),\
self.ungapped_to_pdb_1[k])
def test_ungapped_to_pdb_protein(self):
"""Tests for ungapped_to_pdb function using protein pdb chains.
"""
for k,v in self.test_pdb_chains_2.items():
self.assertEqual(ungapped_to_pdb_numbers(v),\
self.ungapped_to_pdb_2[k])
def test_chains_to_seqs_nucleotide(self):
"""Tests for chains_to_seqs function using nucleotide pdb chains.
"""
seqs, seqtypes = chains_to_seqs(self.test_pdb_chains_1)
self.assertEqual(seqs, self.test_pdb_seqs_1)
self.assertEqual(seqtypes, self.test_pdb_types_1)
def test_chains_to_seqs_protein(self):
"""Tests for chains_to_seqs function using protein pdb chains.
"""
seqs, seqtypes = chains_to_seqs(self.test_pdb_chains_2)
self.assertEqual(seqs, self.test_pdb_seqs_2)
self.assertEqual(seqtypes, self.test_pdb_types_2)
def test_get_best_muscle_hits(self):
"""Tests for get_best_muscle_hits function.
"""
if not MUSCLE_PATH:
return 'skipping test'
subject_seq = 'AACCGGUU'
query_aln = {1:'CCCCCCCC',
2:'GGGGGGGG',
3:'AAGGGGUU',
4:'AACCGGGU'}
res_20 = {1:'CCCCCCCC',
2:'GGGGGGGG',
3:'AAGGGGUU',
4:'AACCGGGU'}
res_50 = {3:'AAGGGGUU',
4:'AACCGGGU'}
res_80 = {4:'AACCGGGU'}
res_100 = {}
self.assertEqual(get_best_muscle_hits(subject_seq,query_aln,.2),res_20)
self.assertEqual(get_best_muscle_hits(subject_seq,query_aln,.5),res_50)
self.assertEqual(get_best_muscle_hits(subject_seq,query_aln,.8),res_80)
self.assertEqual(get_best_muscle_hits(subject_seq,query_aln,1),res_100)
def test_get_matching_chains(self):
"""Tests for get_matching_chains function.
"""
if not MUSCLE_PATH:
return 'skipping test'
subject_seq = 'GCGACCCUG'
res_30 = {'A': 'GCCACCCUG', 'B': 'CAGGGUCGGC'}
res_80 = {'A': 'GCCACCCUG'}
res_100 = {}
#Threshold of .3
test_30, ungapped_to_pdb = get_matching_chains(subject_seq, \
TEST_PDB_STRING_1.split('\n'),\
subject_type='Nucleotide',\
threshold=.3)
#Threshold of .8
test_80, ungapped_to_pdb = get_matching_chains(subject_seq, \
TEST_PDB_STRING_1.split('\n'),\
subject_type='Nucleotide',\
threshold=.8)
#Threshold of 1
test_100, ungapped_to_pdb = get_matching_chains(subject_seq, \
TEST_PDB_STRING_1.split('\n'),\
subject_type='Nucleotide',\
threshold=1)
#Incorrect subject_type
#Threshold of .3
test_wrong_subject, ungapped_to_pdb = get_matching_chains(subject_seq, \
TEST_PDB_STRING_1.split('\n'),\
subject_type='Protein',\
threshold=.3)
self.assertEqual(test_30,res_30)
self.assertEqual(test_80,res_80)
self.assertEqual(test_100,res_100)
self.assertEqual(test_wrong_subject,{})
def test_align_subject_to_pdb(self):
"""Tests for align_subject_to_pdb function.
"""
if not MUSCLE_PATH:
return 'skipping test'
subject_seq = 'GCGACCCUG'
pdb_matching = {'A': 'GCCACCCUG', 'B': 'CAGGGUCGGC'}
result = {'A':('GCGACCCUG', 'GCCACCCUG'), \
'B':('GCGACCCUG-', 'CAGGGUCGGC')}
self.assertEqual(align_subject_to_pdb(subject_seq,pdb_matching),result)
def test_make_color_list(self):
"""Tests for make_color_list function.
"""
colors = [(1.0,1.0,1.0),(1.0,0.0,1.0),(.5,.5,.5)]
res = [('color_1',(1.0,1.0,1.0)),\
('color_2',(1.0,0.0,1.0)),\
('color_3',(.5,.5,.5))]
self.assertEqual(make_color_list(colors),res)
TEST_PDB_STRING_1 = """
HEADER RIBONUCLEIC ACID 04-JAN-00 1DQH
TITLE CRYSTAL STRUCTURE OF HELIX II OF THE X. LAEVIS SOMATIC 5S
TITLE 2 RRNA WITH A CYTOSINE BULGE IN TWO CONFORMATIONS
CRYST1 32.780 32.780 102.500 90.00 90.00 90.00 P 43 21 2 8
ATOM 1 O5* G A 1 38.612 13.536 39.204 1.00 37.41 O
ATOM 2 C5* G A 1 39.496 12.419 39.356 1.00 34.43 C
ATOM 3 C4* G A 1 38.750 11.165 39.729 1.00 33.33 C
ATOM 4 O4* G A 1 38.129 11.341 41.036 1.00 33.01 O
ATOM 5 C3* G A 1 37.614 10.780 38.799 1.00 33.57 C
ATOM 6 O3* G A 1 38.110 9.968 37.740 1.00 34.48 O
ATOM 7 C2* G A 1 36.722 9.952 39.715 1.00 32.60 C
ATOM 8 O2* G A 1 37.155 8.606 39.837 1.00 31.59 O
ATOM 9 C1* G A 1 36.871 10.693 41.048 1.00 31.18 C
ATOM 10 N9 G A 1 35.863 11.709 41.312 1.00 29.41 N
ATOM 11 C8 G A 1 36.087 13.049 41.490 1.00 28.46 C
ATOM 12 N7 G A 1 34.996 13.725 41.725 1.00 28.77 N
ATOM 13 C5 G A 1 33.986 12.775 41.711 1.00 28.42 C
ATOM 14 C6 G A 1 32.586 12.918 41.929 1.00 28.30 C
ATOM 15 O6 G A 1 31.954 13.943 42.190 1.00 27.86 O
ATOM 16 N1 G A 1 31.921 11.699 41.818 1.00 27.81 N
ATOM 17 C2 G A 1 32.533 10.496 41.534 1.00 27.95 C
ATOM 18 N2 G A 1 31.731 9.428 41.426 1.00 27.06 N
ATOM 19 N3 G A 1 33.844 10.357 41.352 1.00 28.40 N
ATOM 20 C4 G A 1 34.498 11.525 41.450 1.00 28.58 C
ATOM 21 P C A 2 37.584 10.166 36.231 1.00 35.40 P
ATOM 22 O1P C A 2 38.502 9.371 35.370 1.00 37.17 O
ATOM 23 O2P C A 2 37.371 11.599 35.951 1.00 34.58 O
ATOM 24 O5* C A 2 36.188 9.406 36.193 1.00 33.54 O
ATOM 25 C5* C A 2 36.118 7.997 36.285 1.00 32.07 C
ATOM 26 C4* C A 2 34.683 7.567 36.457 1.00 30.69 C
ATOM 27 O4* C A 2 34.156 8.055 37.727 1.00 29.94 O
ATOM 28 C3* C A 2 33.728 8.137 35.431 1.00 30.66 C
ATOM 29 O3* C A 2 33.789 7.366 34.249 1.00 31.59 O
ATOM 30 C2* C A 2 32.391 7.983 36.148 1.00 28.79 C
ATOM 31 O2* C A 2 31.937 6.639 36.197 1.00 29.01 O
ATOM 32 C1* C A 2 32.779 8.394 37.563 1.00 27.55 C
ATOM 33 N1 C A 2 32.625 9.836 37.823 1.00 25.64 N
ATOM 34 C2 C A 2 31.353 10.331 38.113 1.00 24.78 C
ATOM 35 O2 C A 2 30.382 9.563 38.052 1.00 23.25 O
ATOM 36 N3 C A 2 31.210 11.641 38.434 1.00 24.08 N
ATOM 37 C4 C A 2 32.265 12.446 38.446 1.00 23.49 C
ATOM 38 N4 C A 2 32.070 13.718 38.781 1.00 22.55 N
ATOM 39 C5 C A 2 33.573 11.981 38.110 1.00 24.21 C
ATOM 40 C6 C A 2 33.702 10.676 37.806 1.00 24.76 C
ATOM 41 P C A 3 33.724 8.080 32.829 1.00 33.04 P
ATOM 42 O1P C A 3 34.035 6.997 31.842 1.00 33.90 O
ATOM 43 O2P C A 3 34.513 9.331 32.832 1.00 32.17 O
ATOM 44 O5* C A 3 32.184 8.423 32.636 1.00 31.52 O
ATOM 45 C5* C A 3 31.244 7.380 32.516 1.00 29.58 C
ATOM 46 C4* C A 3 29.856 7.885 32.841 1.00 27.91 C
ATOM 47 O4* C A 3 29.809 8.390 34.201 1.00 26.77 O
ATOM 48 C3* C A 3 29.352 9.042 32.005 1.00 28.23 C
ATOM 49 O3* C A 3 28.917 8.548 30.744 1.00 30.13 O
ATOM 50 C2* C A 3 28.212 9.549 32.887 1.00 26.35 C
ATOM 51 O2* C A 3 27.079 8.690 32.854 1.00 23.86 O
ATOM 52 C1* C A 3 28.855 9.454 34.273 1.00 25.79 C
ATOM 53 N1 C A 3 29.575 10.688 34.648 1.00 24.80 N
ATOM 54 C2 C A 3 28.832 11.781 35.132 1.00 24.14 C
ATOM 55 O2 C A 3 27.577 11.677 35.209 1.00 23.22 O
ATOM 56 N3 C A 3 29.482 12.906 35.489 1.00 23.57 N
ATOM 57 C4 C A 3 30.820 12.983 35.357 1.00 23.98 C
ATOM 58 N4 C A 3 31.421 14.109 35.709 1.00 23.48 N
ATOM 59 C5 C A 3 31.596 11.888 34.855 1.00 24.07 C
ATOM 60 C6 C A 3 30.938 10.773 34.525 1.00 24.08 C
ATOM 61 P A A 4 28.825 9.524 29.474 1.00 32.73 P
ATOM 62 O1P A A 4 28.402 8.666 28.346 1.00 34.23 O
ATOM 63 O2P A A 4 30.032 10.358 29.329 1.00 32.79 O
ATOM 64 O5* A A 4 27.664 10.569 29.796 1.00 32.19 O
ATOM 65 C5* A A 4 26.305 10.158 29.955 1.00 30.34 C
ATOM 66 C4* A A 4 25.469 11.306 30.483 1.00 29.48 C
ATOM 67 O4* A A 4 25.962 11.694 31.789 1.00 27.46 O
ATOM 68 C3* A A 4 25.495 12.610 29.694 1.00 29.92 C
ATOM 69 O3* A A 4 24.603 12.575 28.598 1.00 32.61 O
ATOM 70 C2* A A 4 25.037 13.609 30.748 1.00 28.81 C
ATOM 71 O2* A A 4 23.640 13.574 30.987 1.00 29.76 O
ATOM 72 C1* A A 4 25.761 13.085 31.989 1.00 26.51 C
ATOM 73 N9 A A 4 27.073 13.686 32.195 1.00 25.35 N
ATOM 74 C8 A A 4 28.277 13.137 31.857 1.00 24.29 C
ATOM 75 N7 A A 4 29.306 13.870 32.184 1.00 23.88 N
ATOM 76 C5 A A 4 28.741 14.980 32.793 1.00 24.49 C
ATOM 77 C6 A A 4 29.305 16.106 33.385 1.00 23.89 C
ATOM 78 N6 A A 4 30.621 16.294 33.487 1.00 23.21 N
ATOM 79 N1 A A 4 28.468 17.036 33.883 1.00 23.83 N
ATOM 80 C2 A A 4 27.145 16.832 33.779 1.00 24.11 C
ATOM 81 N3 A A 4 26.497 15.805 33.254 1.00 23.77 N
ATOM 82 C4 A A 4 27.365 14.897 32.777 1.00 24.53 C
ATOM 83 P C A 5 24.910 13.447 27.286 1.00 35.53 P
ATOM 84 O1P C A 5 23.998 12.939 26.228 1.00 37.30 O
ATOM 85 O2P C A 5 26.366 13.448 27.050 1.00 36.57 O
ATOM 86 O5* C A 5 24.512 14.941 27.678 1.00 34.43 O
ATOM 87 C5* C A 5 23.191 15.257 28.063 1.00 33.62 C
ATOM 88 C4* C A 5 23.144 16.642 28.633 1.00 33.30 C
ATOM 89 O4* C A 5 23.865 16.674 29.889 1.00 32.25 O
ATOM 90 C3* C A 5 23.834 17.712 27.809 1.00 33.29 C
ATOM 91 O3* C A 5 23.016 18.137 26.731 1.00 35.25 O
ATOM 92 C2* C A 5 24.027 18.781 28.860 1.00 32.42 C
ATOM 93 O2* C A 5 22.811 19.399 29.229 1.00 32.98 O
ATOM 94 C1* C A 5 24.494 17.930 30.040 1.00 31.25 C
ATOM 95 N1 C A 5 25.956 17.721 30.055 1.00 29.62 N
ATOM 96 C2 C A 5 26.739 18.692 30.649 1.00 28.72 C
ATOM 97 O2 C A 5 26.182 19.698 31.113 1.00 29.29 O
ATOM 98 N3 C A 5 28.074 18.527 30.707 1.00 28.00 N
ATOM 99 C4 C A 5 28.632 17.446 30.193 1.00 27.58 C
ATOM 100 N4 C A 5 29.955 17.322 30.311 1.00 27.48 N
ATOM 101 C5 C A 5 27.862 16.439 29.546 1.00 27.81 C
ATOM 102 C6 C A 5 26.532 16.614 29.508 1.00 28.20 C
ATOM 103 P C A 6 23.692 18.693 25.380 1.00 36.34 P
ATOM 104 O1P C A 6 22.530 18.995 24.495 1.00 37.64 O
ATOM 105 O2P C A 6 24.762 17.807 24.897 1.00 35.91 O
ATOM 106 O5* C A 6 24.353 20.071 25.823 1.00 34.59 O
ATOM 107 C5* C A 6 23.528 21.138 26.251 1.00 33.84 C
ATOM 108 C4* C A 6 24.359 22.254 26.818 1.00 33.26 C
ATOM 109 O4* C A 6 25.110 21.734 27.937 1.00 32.57 O
ATOM 110 C3* C A 6 25.439 22.842 25.933 1.00 33.36 C
ATOM 111 O3* C A 6 24.918 23.787 25.011 1.00 34.78 O
ATOM 112 C2* C A 6 26.314 23.522 26.974 1.00 32.29 C
ATOM 113 O2* C A 6 25.695 24.687 27.482 1.00 33.47 O
ATOM 114 C1* C A 6 26.331 22.447 28.060 1.00 31.49 C
ATOM 115 N1 C A 6 27.434 21.495 27.881 1.00 29.26 N
ATOM 116 C2 C A 6 28.720 21.876 28.301 1.00 29.08 C
ATOM 117 O2 C A 6 28.868 22.999 28.797 1.00 29.07 O
ATOM 118 N3 C A 6 29.752 21.012 28.149 1.00 28.04 N
ATOM 119 C4 C A 6 29.534 19.814 27.609 1.00 28.05 C
ATOM 120 N4 C A 6 30.564 18.975 27.495 1.00 28.92 N
ATOM 121 C5 C A 6 28.230 19.407 27.162 1.00 28.53 C
ATOM 122 C6 C A 6 27.226 20.270 27.318 1.00 28.47 C
ATOM 123 P C A 7 25.633 23.980 23.581 1.00 34.67 P
ATOM 124 O1P C A 7 24.754 24.860 22.776 1.00 34.93 O
ATOM 125 O2P C A 7 26.052 22.667 23.033 1.00 33.74 O
ATOM 126 O5* C A 7 26.947 24.804 23.919 1.00 33.62 O
ATOM 127 C5* C A 7 26.834 26.089 24.487 1.00 32.39 C
ATOM 128 C4* C A 7 28.195 26.619 24.841 1.00 32.43 C
ATOM 129 O4* C A 7 28.796 25.780 25.861 1.00 31.40 O
ATOM 130 C3* C A 7 29.216 26.582 23.727 1.00 32.59 C
ATOM 131 O3* C A 7 29.039 27.661 22.832 1.00 33.34 O
ATOM 132 C2* C A 7 30.510 26.706 24.503 1.00 30.81 C
ATOM 133 O2* C A 7 30.730 28.021 24.964 1.00 31.51 O
ATOM 134 C1* C A 7 30.207 25.796 25.698 1.00 30.43 C
ATOM 135 N1 C A 7 30.670 24.427 25.465 1.00 28.25 N
ATOM 136 C2 C A 7 32.021 24.155 25.622 1.00 27.81 C
ATOM 137 O2 C A 7 32.798 25.101 25.915 1.00 26.72 O
ATOM 138 N3 C A 7 32.458 22.883 25.457 1.00 26.97 N
ATOM 139 C4 C A 7 31.591 21.912 25.152 1.00 26.73 C
ATOM 140 N4 C A 7 32.056 20.670 25.049 1.00 25.90 N
ATOM 141 C5 C A 7 30.206 22.176 24.955 1.00 26.90 C
ATOM 142 C6 C A 7 29.796 23.434 25.113 1.00 28.38 C
ATOM 143 P U A 8 29.356 27.448 21.284 1.00 34.70 P
ATOM 144 O1P U A 8 28.951 28.708 20.571 1.00 35.62 O
ATOM 145 O2P U A 8 28.821 26.145 20.836 1.00 34.46 O
ATOM 146 O5* U A 8 30.942 27.354 21.220 1.00 32.95 O
ATOM 147 C5* U A 8 31.739 28.423 21.710 1.00 32.04 C
ATOM 148 C4* U A 8 33.182 28.009 21.784 1.00 32.28 C
ATOM 149 O4* U A 8 33.347 26.969 22.780 1.00 31.32 O
ATOM 150 C3* U A 8 33.778 27.374 20.544 1.00 32.35 C
ATOM 151 O3* U A 8 34.101 28.349 19.563 1.00 34.03 O
ATOM 152 C2* U A 8 35.026 26.728 21.124 1.00 31.88 C
ATOM 153 O2* U A 8 36.029 27.682 21.404 1.00 31.73 O
ATOM 154 C1* U A 8 34.481 26.181 22.445 1.00 31.32 C
ATOM 155 N1 U A 8 34.022 24.800 22.296 1.00 30.13 N
ATOM 156 C2 U A 8 34.954 23.806 22.406 1.00 29.56 C
ATOM 157 O2 U A 8 36.151 24.027 22.587 1.00 30.22 O
ATOM 158 N3 U A 8 34.454 22.540 22.298 1.00 28.90 N
ATOM 159 C4 U A 8 33.147 22.177 22.079 1.00 28.56 C
ATOM 160 O4 U A 8 32.873 20.991 21.974 1.00 28.38 O
ATOM 161 C5 U A 8 32.230 23.269 21.949 1.00 29.20 C
ATOM 162 C6 U A 8 32.691 24.519 22.059 1.00 29.91 C
ATOM 163 P G A 9 34.056 27.954 18.027 1.00 35.48 P
ATOM 164 O1P G A 9 34.253 29.197 17.239 1.00 36.23 O
ATOM 165 O2P G A 9 32.850 27.108 17.775 1.00 36.21 O
ATOM 166 O5* G A 9 35.348 27.048 17.835 1.00 32.95 O
ATOM 167 C5* G A 9 36.637 27.612 18.017 1.00 31.54 C
ATOM 168 C4* G A 9 37.696 26.545 17.935 1.00 29.88 C
ATOM 169 O4* G A 9 37.533 25.628 19.041 1.00 29.65 O
ATOM 170 C3* G A 9 37.696 25.633 16.719 1.00 29.94 C
ATOM 171 O3* G A 9 38.321 26.196 15.566 1.00 30.72 O
ATOM 172 C2* G A 9 38.513 24.452 17.217 1.00 29.09 C
ATOM 173 O2* G A 9 39.906 24.698 17.166 1.00 30.51 O
ATOM 174 C1* G A 9 38.035 24.354 18.672 1.00 28.52 C
ATOM 175 N9 G A 9 36.951 23.383 18.827 1.00 27.70 N
ATOM 176 C8 G A 9 35.600 23.640 18.864 1.00 27.66 C
ATOM 177 N7 G A 9 34.873 22.551 18.981 1.00 27.66 N
ATOM 178 C5 G A 9 35.807 21.518 19.032 1.00 27.08 C
ATOM 179 C6 G A 9 35.622 20.108 19.171 1.00 26.99 C
ATOM 180 O6 G A 9 34.557 19.479 19.295 1.00 27.32 O
ATOM 181 N1 G A 9 36.834 19.430 19.166 1.00 25.88 N
ATOM 182 C2 G A 9 38.067 20.024 19.072 1.00 26.62 C
ATOM 183 N2 G A 9 39.121 19.203 19.094 1.00 26.35 N
ATOM 184 N3 G A 9 38.253 21.334 18.960 1.00 26.19 N
ATOM 185 C4 G A 9 37.092 22.013 18.942 1.00 26.94 C
TER 186 G A 9
ATOM 187 O5* C B 10 37.876 10.866 21.876 1.00 38.18 O
ATOM 188 C5* C B 10 39.087 10.527 21.197 1.00 34.41 C
ATOM 189 C4* C B 10 39.746 11.780 20.669 1.00 34.90 C
ATOM 190 O4* C B 10 38.931 12.392 19.627 1.00 33.24 O
ATOM 191 C3* C B 10 39.904 12.927 21.657 1.00 34.06 C
ATOM 192 O3* C B 10 40.989 12.675 22.550 1.00 35.88 O
ATOM 193 C2* C B 10 40.214 14.067 20.695 1.00 32.72 C
ATOM 194 O2* C B 10 41.499 13.919 20.131 1.00 33.32 O
ATOM 195 C1* C B 10 39.202 13.792 19.582 1.00 31.82 C
ATOM 196 N1 C B 10 37.945 14.536 19.750 1.00 30.40 N
ATOM 197 C2 C B 10 37.944 15.911 19.492 1.00 29.71 C
ATOM 198 O2 C B 10 39.014 16.463 19.179 1.00 29.35 O
ATOM 199 N3 C B 10 36.795 16.602 19.605 1.00 29.04 N
ATOM 200 C4 C B 10 35.677 15.980 19.976 1.00 29.04 C
ATOM 201 N4 C B 10 34.555 16.703 20.064 1.00 28.12 N
ATOM 202 C5 C B 10 35.656 14.584 20.270 1.00 29.17 C
ATOM 203 C6 C B 10 36.802 13.911 20.146 1.00 29.79 C
ATOM 204 P A B 11 40.901 13.173 24.071 1.00 38.04 P
ATOM 205 O1P A B 11 42.040 12.552 24.800 1.00 37.87 O
ATOM 206 O2P A B 11 39.521 13.016 24.582 1.00 36.68 O
ATOM 207 O5* A B 11 41.192 14.729 23.921 1.00 35.30 O
ATOM 208 C5* A B 11 42.473 15.172 23.503 1.00 33.64 C
ATOM 209 C4* A B 11 42.479 16.676 23.341 1.00 31.60 C
ATOM 210 O4* A B 11 41.587 17.051 22.255 1.00 30.20 O
ATOM 211 C3* A B 11 41.947 17.462 24.525 1.00 30.78 C
ATOM 212 O3* A B 11 42.937 17.594 25.538 1.00 30.99 O
ATOM 213 C2* A B 11 41.593 18.790 23.867 1.00 29.71 C
ATOM 214 O2* A B 11 42.736 19.561 23.571 1.00 29.00 O
ATOM 215 C1* A B 11 40.990 18.307 22.547 1.00 29.66 C
ATOM 216 N9 A B 11 39.547 18.127 22.638 1.00 28.32 N
ATOM 217 C8 A B 11 38.844 16.967 22.817 1.00 28.32 C
ATOM 218 N7 A B 11 37.548 17.134 22.849 1.00 28.39 N
ATOM 219 C5 A B 11 37.382 18.501 22.678 1.00 27.65 C
ATOM 220 C6 A B 11 36.236 19.324 22.601 1.00 27.42 C
ATOM 221 N6 A B 11 34.973 18.877 22.692 1.00 27.87 N
ATOM 222 N1 A B 11 36.433 20.651 22.423 1.00 26.83 N
ATOM 223 C2 A B 11 37.687 21.105 22.330 1.00 27.23 C
ATOM 224 N3 A B 11 38.837 20.433 22.378 1.00 27.13 N
ATOM 225 C4 A B 11 38.610 19.123 22.553 1.00 27.90 C
ATOM 226 P G B 12 42.493 17.715 27.072 1.00 32.74 P
ATOM 227 O1P G B 12 43.728 17.509 27.884 1.00 34.58 O
ATOM 228 O2P G B 12 41.277 16.922 27.381 1.00 32.04 O
ATOM 229 O5* G B 12 42.027 19.234 27.207 1.00 30.99 O
ATOM 230 C5* G B 12 42.962 20.289 27.056 1.00 30.37 C
ATOM 231 C4* G B 12 42.254 21.614 27.115 1.00 29.14 C
ATOM 232 O4* G B 12 41.457 21.794 25.913 1.00 28.24 O
ATOM 233 C3* G B 12 41.237 21.787 28.229 1.00 28.75 C
ATOM 234 O3* G B 12 41.830 22.073 29.500 1.00 30.19 O
ATOM 235 C2* G B 12 40.436 22.958 27.690 1.00 27.60 C
ATOM 236 O2* G B 12 41.166 24.177 27.802 1.00 27.01 O
ATOM 237 C1* G B 12 40.309 22.557 26.218 1.00 27.19 C
ATOM 238 N9 G B 12 39.139 21.706 26.021 1.00 26.10 N
ATOM 239 C8 G B 12 39.095 20.333 25.971 1.00 25.61 C
ATOM 240 N7 G B 12 37.878 19.869 25.854 1.00 25.39 N
ATOM 241 C5 G B 12 37.080 21.003 25.805 1.00 24.51 C
ATOM 242 C6 G B 12 35.677 21.130 25.709 1.00 25.12 C
ATOM 243 O6 G B 12 34.819 20.224 25.646 1.00 24.39 O
ATOM 244 N1 G B 12 35.282 22.463 25.710 1.00 23.14 N
ATOM 245 C2 G B 12 36.136 23.544 25.801 1.00 25.12 C
ATOM 246 N2 G B 12 35.566 24.781 25.809 1.00 23.32 N
ATOM 247 N3 G B 12 37.447 23.430 25.888 1.00 23.89 N
ATOM 248 C4 G B 12 37.847 22.143 25.892 1.00 24.92 C
ATOM 249 P G B 13 41.050 21.646 30.847 1.00 31.79 P
ATOM 250 O1P G B 13 41.913 21.970 32.013 1.00 33.13 O
ATOM 251 O2P G B 13 40.502 20.266 30.697 1.00 30.96 O
ATOM 252 O5* G B 13 39.754 22.570 30.921 1.00 30.06 O
ATOM 253 C5* G B 13 39.862 23.958 31.171 1.00 29.46 C
ATOM 254 C4* G B 13 38.543 24.649 30.914 1.00 28.17 C
ATOM 255 O4* G B 13 38.049 24.334 29.586 1.00 27.88 O
ATOM 256 C3* G B 13 37.356 24.322 31.810 1.00 27.17 C
ATOM 257 O3* G B 13 37.506 24.978 33.065 1.00 27.57 O
ATOM 258 C2* G B 13 36.240 24.941 30.983 1.00 27.19 C
ATOM 259 O2* G B 13 36.251 26.358 31.018 1.00 26.53 O
ATOM 260 C1* G B 13 36.629 24.474 29.573 1.00 26.87 C
ATOM 261 N9 G B 13 36.031 23.162 29.330 1.00 26.99 N
ATOM 262 C8 G B 13 36.660 21.949 29.286 1.00 25.89 C
ATOM 263 N7 G B 13 35.829 20.951 29.099 1.00 26.13 N
ATOM 264 C5 G B 13 34.583 21.549 28.997 1.00 25.76 C
ATOM 265 C6 G B 13 33.304 20.970 28.786 1.00 25.44 C
ATOM 266 O6 G B 13 33.020 19.783 28.643 1.00 26.51 O
ATOM 267 N1 G B 13 32.308 21.927 28.756 1.00 26.07 N
ATOM 268 C2 G B 13 32.506 23.276 28.917 1.00 26.27 C
ATOM 269 N2 G B 13 31.394 24.054 28.887 1.00 26.49 N
ATOM 270 N3 G B 13 33.702 23.829 29.104 1.00 25.76 N
ATOM 271 C4 G B 13 34.683 22.911 29.131 1.00 25.78 C
ATOM 272 P G B 14 36.688 24.480 34.364 1.00 28.04 P
ATOM 273 O1P G B 14 37.232 25.265 35.498 1.00 28.24 O
ATOM 274 O2P G B 14 36.700 23.014 34.418 1.00 27.78 O
ATOM 275 O5* G B 14 35.189 24.948 34.089 1.00 26.64 O
ATOM 276 C5* G B 14 34.821 26.309 34.234 1.00 26.48 C
ATOM 277 C4* G B 14 33.329 26.470 34.021 1.00 26.73 C
ATOM 278 O4* G B 14 32.973 26.023 32.691 1.00 27.34 O
ATOM 279 C3* G B 14 32.455 25.631 34.927 1.00 26.32 C
ATOM 280 O3* G B 14 32.289 26.283 36.163 1.00 25.18 O
ATOM 281 C2* G B 14 31.150 25.594 34.155 1.00 26.28 C
ATOM 282 O2* G B 14 30.462 26.832 34.292 1.00 28.24 O
ATOM 283 C1* G B 14 31.685 25.398 32.734 1.00 27.44 C
ATOM 284 N9 G B 14 31.902 23.979 32.496 1.00 26.19 N
ATOM 285 C8 G B 14 33.102 23.325 32.481 1.00 25.54 C
ATOM 286 N7 G B 14 32.989 22.052 32.226 1.00 25.02 N
ATOM 287 C5 G B 14 31.622 21.853 32.065 1.00 24.97 C
ATOM 288 C6 G B 14 30.885 20.664 31.768 1.00 25.65 C
ATOM 289 O6 G B 14 31.314 19.514 31.556 1.00 24.40 O
ATOM 290 N1 G B 14 29.512 20.911 31.724 1.00 23.81 N
ATOM 291 C2 G B 14 28.927 22.133 31.942 1.00 25.97 C
ATOM 292 N2 G B 14 27.586 22.167 31.875 1.00 26.21 N
ATOM 293 N3 G B 14 29.603 23.248 32.211 1.00 25.92 N
ATOM 294 C4 G B 14 30.936 23.030 32.250 1.00 25.92 C
ATOM 295 P U B 15 32.149 25.416 37.480 1.00 25.35 P
ATOM 296 O1P U B 15 32.057 26.334 38.616 1.00 27.54 O
ATOM 297 O2P U B 15 33.208 24.374 37.459 1.00 26.82 O
ATOM 298 O5* U B 15 30.740 24.685 37.321 1.00 24.63 O
ATOM 299 C5* U B 15 29.549 25.454 37.213 1.00 25.46 C
ATOM 300 C4* U B 15 28.349 24.546 37.085 1.00 24.23 C
ATOM 301 O4* U B 15 28.377 23.938 35.774 1.00 23.55 O
ATOM 302 C3* U B 15 28.321 23.355 38.026 1.00 24.30 C
ATOM 303 O3* U B 15 27.841 23.737 39.309 1.00 25.05 O
ATOM 304 C2* U B 15 27.338 22.453 37.289 1.00 23.86 C
ATOM 305 O2* U B 15 25.979 22.899 37.359 1.00 23.23 O
ATOM 306 C1* U B 15 27.826 22.628 35.851 1.00 24.23 C
ATOM 307 N1 U B 15 28.871 21.650 35.545 1.00 23.38 N
ATOM 308 C2 U B 15 28.448 20.398 35.155 1.00 24.01 C
ATOM 309 O2 U B 15 27.270 20.112 35.029 1.00 22.67 O
ATOM 310 N3 U B 15 29.458 19.491 34.928 1.00 24.00 N
ATOM 311 C4 U B 15 30.813 19.710 35.044 1.00 24.09 C
ATOM 312 O4 U B 15 31.590 18.793 34.769 1.00 24.56 O
ATOM 313 C5 U B 15 31.178 21.033 35.445 1.00 24.19 C
ATOM 314 C6 U B 15 30.217 21.944 35.673 1.00 23.69 C
ATOM 315 P C B 16 28.396 23.004 40.622 1.00 24.91 P
ATOM 316 O1P C B 16 29.881 23.085 40.622 1.00 24.84 O
ATOM 317 O2P C B 16 27.730 21.661 40.668 1.00 24.89 O
ATOM 318 O5* C B 16 27.946 23.943 41.822 1.00 25.30 O
ATOM 319 C5* C B 16 26.884 23.591 42.712 1.00 25.79 C
ATOM 320 C4* C B 16 25.915 24.750 42.836 1.00 25.83 C
ATOM 321 O4* C B 16 26.638 25.986 43.088 1.00 25.96 O
ATOM 322 C3* C B 16 25.135 25.023 41.571 1.00 25.48 C
ATOM 323 O3* C B 16 23.978 24.188 41.595 1.00 24.15 O
ATOM 324 C2* C B 16 24.736 26.489 41.738 1.00 25.72 C
ATOM 325 O2* C B 16 23.575 26.576 42.539 1.00 25.74 O
ATOM 326 C1* C B 16 25.947 27.061 42.477 1.00 25.87 C
ATOM 327 N1 C B 16 26.880 27.811 41.611 1.00 26.24 N
ATOM 328 C2 C B 16 26.585 29.152 41.350 1.00 26.56 C
ATOM 329 O2 C B 16 25.575 29.642 41.883 1.00 25.85 O
ATOM 330 N3 C B 16 27.407 29.874 40.549 1.00 25.78 N
ATOM 331 C4 C B 16 28.502 29.306 40.033 1.00 27.00 C
ATOM 332 N4 C B 16 29.310 30.069 39.261 1.00 26.12 N
ATOM 333 C5 C B 16 28.832 27.943 40.289 1.00 26.61 C
ATOM 334 C6 C B 16 27.998 27.237 41.079 1.00 26.28 C
ATOM 335 P G B 17 23.384 23.642 40.245 1.00 23.95 P
ATOM 336 O1P G B 17 23.436 24.574 39.098 1.00 25.14 O
ATOM 337 O2P G B 17 22.082 23.017 40.615 1.00 27.22 O
ATOM 338 O5* G B 17 24.421 22.475 39.840 1.00 26.25 O
ATOM 339 C5* G B 17 24.386 21.204 40.495 1.00 26.12 C
ATOM 340 C4* G B 17 23.742 20.170 39.592 1.00 24.76 C
ATOM 341 O4* G B 17 24.528 20.039 38.380 1.00 24.76 O
ATOM 342 C3* G B 17 23.732 18.759 40.174 1.00 25.57 C
ATOM 343 O3* G B 17 22.581 18.586 40.985 1.00 25.04 O
ATOM 344 C2* G B 17 23.674 17.891 38.931 1.00 23.99 C
ATOM 345 O2* G B 17 22.367 17.810 38.389 1.00 26.46 O
ATOM 346 C1* G B 17 24.591 18.671 37.983 1.00 24.16 C
ATOM 347 N9 G B 17 26.001 18.255 38.013 1.00 22.61 N
ATOM 348 C8 G B 17 27.064 18.970 38.508 1.00 22.62 C
ATOM 349 N7 G B 17 28.216 18.388 38.321 1.00 22.00 N
ATOM 350 C5 G B 17 27.898 17.197 37.680 1.00 22.60 C
ATOM 351 C6 G B 17 28.740 16.163 37.189 1.00 22.09 C
ATOM 352 O6 G B 17 29.987 16.125 37.154 1.00 22.31 O
ATOM 353 N1 G B 17 28.003 15.117 36.663 1.00 20.99 N
ATOM 354 C2 G B 17 26.634 15.088 36.560 1.00 21.61 C
ATOM 355 N2 G B 17 26.130 13.961 36.055 1.00 21.54 N
ATOM 356 N3 G B 17 25.834 16.080 36.938 1.00 20.35 N
ATOM 357 C4 G B 17 26.525 17.085 37.502 1.00 22.36 C
ATOM 358 P G B 18 22.687 17.714 42.302 1.00 26.50 P
ATOM 359 O1P G B 18 21.410 17.993 43.015 1.00 27.27 O
ATOM 360 O2P G B 18 23.973 17.912 42.983 1.00 23.81 O
ATOM 361 O5* G B 18 22.672 16.216 41.755 1.00 23.89 O
ATOM 362 C5* G B 18 21.485 15.647 41.200 1.00 25.00 C
ATOM 363 C4* G B 18 21.782 14.282 40.588 1.00 24.30 C
ATOM 364 O4* G B 18 22.684 14.431 39.468 1.00 22.31 O
ATOM 365 C3* G B 18 22.476 13.275 41.487 1.00 24.94 C
ATOM 366 O3* G B 18 21.499 12.593 42.250 1.00 26.00 O
ATOM 367 C2* G B 18 23.118 12.339 40.468 1.00 22.26 C
ATOM 368 O2* G B 18 22.152 11.549 39.777 1.00 22.69 O
ATOM 369 C1* G B 18 23.616 13.361 39.455 1.00 22.64 C
ATOM 370 N9 G B 18 24.946 13.869 39.792 1.00 20.90 N
ATOM 371 C8 G B 18 25.300 15.055 40.391 1.00 21.43 C
ATOM 372 N7 G B 18 26.600 15.220 40.446 1.00 20.70 N
ATOM 373 C5 G B 18 27.116 14.070 39.870 1.00 20.39 C
ATOM 374 C6 G B 18 28.475 13.671 39.631 1.00 21.70 C
ATOM 375 O6 G B 18 29.522 14.295 39.877 1.00 21.10 O
ATOM 376 N1 G B 18 28.545 12.408 39.051 1.00 22.16 N
ATOM 377 C2 G B 18 27.475 11.625 38.743 1.00 21.99 C
ATOM 378 N2 G B 18 27.770 10.418 38.218 1.00 23.07 N
ATOM 379 N3 G B 18 26.205 11.986 38.939 1.00 21.12 N
ATOM 380 C4 G B 18 26.110 13.214 39.499 1.00 21.28 C
ATOM 381 P C B 19 21.883 12.026 43.669 1.00 27.44 P
ATOM 382 O1P C B 19 20.671 11.313 44.167 1.00 28.17 O
ATOM 383 O2P C B 19 22.528 13.044 44.526 1.00 26.74 O
ATOM 384 O5* C B 19 23.028 10.969 43.369 1.00 27.50 O
ATOM 385 C5* C B 19 22.755 9.790 42.650 1.00 28.82 C
ATOM 386 C4* C B 19 24.029 8.991 42.502 1.00 29.58 C
ATOM 387 O4* C B 19 24.980 9.694 41.662 1.00 29.75 O
ATOM 388 C3* C B 19 24.790 8.765 43.794 1.00 29.78 C
ATOM 389 O3* C B 19 24.156 7.716 44.580 1.00 32.33 O
ATOM 390 C2* C B 19 26.182 8.418 43.280 1.00 29.77 C
ATOM 391 O2* C B 19 26.195 7.085 42.797 1.00 31.42 O
ATOM 392 C1* C B 19 26.302 9.364 42.073 1.00 28.44 C
ATOM 393 N1 C B 19 27.024 10.602 42.393 1.00 27.04 N
ATOM 394 C2 C B 19 28.387 10.641 42.164 1.00 26.22 C
ATOM 395 O2 C B 19 28.935 9.617 41.731 1.00 25.20 O
ATOM 396 N3 C B 19 29.078 11.788 42.418 1.00 25.55 N
ATOM 397 C4 C B 19 28.436 12.863 42.885 1.00 25.98 C
ATOM 398 N4 C B 19 29.141 14.002 43.089 1.00 25.03 N
ATOM 399 C5 C B 19 27.039 12.836 43.162 1.00 26.00 C
ATOM 400 C6 C B 19 26.375 11.697 42.903 1.00 26.97 C
TER 401 C B 19
MASTER 238 0 0 0 0 0 0 6 456 2 0 2
END
"""
TEST_PDB_STRING_2 = """
HEADER ANTIOXIDANT ENZYME 06-NOV-00 1HD2
TITLE HUMAN PEROXIREDOXIN 5
ATOM 1 N ALA A 1 -7.101 53.135 16.957 1.00 88.42 N
ANISOU 1 N ALA A 1 12714 7605 13277 523 -2633 3491 N
ATOM 2 CA ALA A 1 -8.014 52.075 17.450 1.00 63.39 C
ANISOU 2 CA ALA A 1 8225 7477 8383 2990 -789 1435 C
ATOM 3 C ALA A 1 -7.241 50.817 17.757 1.00 46.53 C
ANISOU 3 C ALA A 1 5793 6074 5811 2042 989 16 C
ATOM 4 O ALA A 1 -6.073 50.698 17.346 1.00 53.54 O
ANISOU 4 O ALA A 1 5678 8269 6398 1327 1320 1080 O
ATOM 5 CB ALA A 1 -9.119 51.791 16.443 1.00 77.54 C
ANISOU 5 CB ALA A 1 9616 10505 9342 2125 -2228 2932 C
ATOM 6 N PRO A 2 -7.796 49.873 18.488 1.00 34.26 N
ANISOU 6 N PRO A 2 4045 4756 4215 1116 109 -2030 N
ATOM 7 CA PRO A 2 -6.966 48.670 18.750 1.00 29.30 C
ANISOU 7 CA PRO A 2 3413 4041 3677 360 -116 -2345 C
ATOM 8 C PRO A 2 -6.707 47.922 17.451 1.00 23.66 C
ANISOU 8 C PRO A 2 1982 4034 2972 261 -662 -1762 C
ATOM 9 O PRO A 2 -7.549 47.657 16.601 1.00 23.73 O
ANISOU 9 O PRO A 2 1855 3960 3202 209 -836 -1320 O
ATOM 10 CB PRO A 2 -7.774 47.860 19.732 1.00 30.97 C
ANISOU 10 CB PRO A 2 3871 4866 3032 146 -165 -2287 C
ATOM 11 CG PRO A 2 -8.779 48.807 20.281 1.00 35.77 C
ANISOU 11 CG PRO A 2 3448 6110 4032 639 23 -2099 C
ATOM 12 CD PRO A 2 -9.080 49.777 19.155 1.00 36.34 C
ANISOU 12 CD PRO A 2 3188 6479 4142 982 -759 -2220 C
ATOM 13 N ILE A 3 -5.409 47.566 17.357 1.00 19.45 N
ANISOU 13 N ILE A 3 1760 3495 2134 -75 -484 -1027 N
ATOM 14 CA ILE A 3 -5.040 46.822 16.152 1.00 18.02 C
ANISOU 14 CA ILE A 3 1703 3171 1973 10 -766 -936 C
ATOM 15 C ILE A 3 -5.689 45.452 16.192 1.00 18.71 C
ANISOU 15 C ILE A 3 1903 3233 1974 -124 -474 -787 C
ATOM 16 O ILE A 3 -5.915 44.901 17.260 1.00 20.34 O
ANISOU 16 O ILE A 3 2262 3409 2057 315 -565 -507 O
ATOM 17 CB ILE A 3 -3.513 46.734 16.025 1.00 17.09 C
ANISOU 17 CB ILE A 3 1740 2849 1903 104 -657 -844 C
ATOM 18 CG1 ILE A 3 -3.034 46.332 14.628 1.00 20.89 C
ANISOU 18 CG1 ILE A 3 2079 3804 2056 -100 -461 -1173 C
ATOM 19 CG2 ILE A 3 -2.939 45.866 17.110 1.00 18.41 C
ANISOU 19 CG2 ILE A 3 1664 3016 2316 -146 -718 -494 C
ATOM 20 CD1 ILE A 3 -1.553 46.546 14.371 1.00 22.47 C
ANISOU 20 CD1 ILE A 3 2492 3346 2701 -814 225 -681 C
ATOM 21 N LYS A 4 -6.016 44.945 14.979 1.00 18.15 N
ANISOU 21 N LYS A 4 2109 2759 2028 -146 -425 -709 N
ATOM 22 CA LYS A 4 -6.669 43.672 14.871 1.00 19.21 C
ANISOU 22 CA LYS A 4 1734 2945 2619 -166 -240 -1004 C
ATOM 23 C LYS A 4 -6.136 42.905 13.666 1.00 18.35 C
ANISOU 23 C LYS A 4 1621 2920 2432 -469 -242 -951 C
ATOM 24 O LYS A 4 -5.523 43.516 12.787 1.00 18.36 O
ANISOU 24 O LYS A 4 1727 2866 2383 -290 -380 -717 O
ATOM 25 CB LYS A 4 -8.179 43.880 14.717 1.00 22.82 C
ANISOU 25 CB LYS A 4 1797 3115 3760 78 -321 -1132 C
ATOM 26 CG LYS A 4 -8.515 44.601 13.433 1.00 36.33 C
ANISOU 26 CG LYS A 4 3420 5560 4825 996 -1411 -178 C
ATOM 27 CD LYS A 4 -9.973 44.994 13.306 1.00 47.94 C
ANISOU 27 CD LYS A 4 3683 7877 6655 1611 -1898 19 C
ATOM 28 CE LYS A 4 -10.268 45.683 11.970 1.00 55.24 C
ANISOU 28 CE LYS A 4 4630 8886 7472 2301 -2486 712 C
ATOM 29 NZ LYS A 4 -9.697 47.057 11.880 1.00 64.74 N
ANISOU 29 NZ LYS A 4 6567 9962 8070 776 -3006 2044 N
ATOM 30 N VAL A 5 -6.390 41.610 13.638 1.00 17.46 N
ANISOU 30 N VAL A 5 1965 2729 1939 -44 -514 -643 N
ATOM 31 CA VAL A 5 -6.062 40.803 12.447 1.00 17.65 C
ANISOU 31 CA VAL A 5 2357 2607 1741 11 -466 -478 C
ATOM 32 C VAL A 5 -6.706 41.431 11.221 1.00 16.38 C
ANISOU 32 C VAL A 5 1801 2477 1947 27 -578 -599 C
ATOM 33 O VAL A 5 -7.842 41.860 11.225 1.00 20.73 O
ANISOU 33 O VAL A 5 1855 3251 2769 339 -647 -999 O
ATOM 34 CB VAL A 5 -6.540 39.355 12.621 1.00 18.16 C
ANISOU 34 CB VAL A 5 2548 2687 1666 -199 -700 -506 C
ATOM 35 CG1 VAL A 5 -6.490 38.556 11.331 1.00 20.68 C
ANISOU 35 CG1 VAL A 5 3654 2669 1532 -286 -788 -390 C
ATOM 36 CG2 VAL A 5 -5.643 38.711 13.693 1.00 21.32 C
ANISOU 36 CG2 VAL A 5 3412 3031 1657 -320 -951 -136 C
ATOM 37 N GLY A 6 -5.884 41.470 10.169 1.00 17.57 N
ANISOU 37 N GLY A 6 1818 3021 1838 -5 -684 -127 N
ATOM 38 CA GLY A 6 -6.293 42.101 8.926 1.00 17.93 C
ANISOU 38 CA GLY A 6 2091 2771 1951 266 -1009 -287 C
ATOM 39 C GLY A 6 -5.787 43.509 8.756 1.00 19.23 C
ANISOU 39 C GLY A 6 2774 2651 1880 339 -804 -321 C
ATOM 40 O GLY A 6 -5.730 44.041 7.631 1.00 18.94 O
ANISOU 40 O GLY A 6 2552 2787 1858 397 -657 -317 O
ATOM 41 N ASP A 7 -5.412 44.192 9.821 1.00 16.89 N
ANISOU 41 N ASP A 7 2075 2493 1851 359 -716 -218 N
ATOM 42 CA ASP A 7 -4.884 45.527 9.687 1.00 17.92 C
ANISOU 42 CA ASP A 7 2197 2589 2023 267 -381 -346 C
ATOM 43 C ASP A 7 -3.441 45.489 9.193 1.00 15.85 C
ANISOU 43 C ASP A 7 2048 2223 1750 430 -734 -281 C
ATOM 44 O ASP A 7 -2.691 44.572 9.409 1.00 18.38 O
ANISOU 44 O ASP A 7 2451 2196 2337 656 -1042 -611 O
ATOM 45 CB ASP A 7 -4.884 46.242 11.037 1.00 19.75 C
ANISOU 45 CB ASP A 7 2401 2759 2345 469 -423 -702 C
ATOM 46 CG ASP A 7 -6.256 46.558 11.580 1.00 19.89 C
ANISOU 46 CG ASP A 7 2495 3124 1940 591 -278 -147 C
ATOM 47 OD1 ASP A 7 -7.246 46.486 10.836 1.00 22.27 O
ANISOU 47 OD1 ASP A 7 2413 3699 2348 528 -394 -258 O
ATOM 48 OD2 ASP A 7 -6.286 46.895 12.814 1.00 23.63 O
ANISOU 48 OD2 ASP A 7 3176 3849 1952 665 -161 -245 O
ATOM 49 N ALA A 8 -3.094 46.594 8.534 1.00 16.73 N
ANISOU 49 N ALA A 8 2285 2228 1845 255 -469 -376 N
ATOM 50 CA ALA A 8 -1.686 46.796 8.224 1.00 19.26 C
ANISOU 50 CA ALA A 8 2282 3100 1936 119 -555 -155 C
ATOM 51 C ALA A 8 -0.940 47.209 9.477 1.00 18.08 C
ANISOU 51 C ALA A 8 2249 2719 1900 181 -453 -242 C
ATOM 52 O ALA A 8 -1.418 47.960 10.308 1.00 20.61 O
ANISOU 52 O ALA A 8 2470 3061 2299 280 -308 -530 O
ATOM 53 CB ALA A 8 -1.558 47.881 7.175 1.00 22.45 C
ANISOU 53 CB ALA A 8 2906 3904 1718 16 -78 87 C
MASTER 245 0 6 6 7 0 3 6 1429 1 9 13
END
"""
#run if called from command-line
if __name__ == "__main__":
main()
