Browse Source

Hydrogen add using pymol lib

Thomas Forest 5 years ago
parent
commit
ea766855d7
5 changed files with 25 additions and 4208 deletions
  1. 0 1326
      1bta_pymol.pdb
  2. 0 738
      data/old.pdb
  3. 0 810
      data/old2.pdb
  4. 0 1327
      data/test.pdb
  5. 25 7
      src/pdb.py

File diff suppressed because it is too large
+ 0 - 1326
1bta_pymol.pdb


+ 0 - 738
data/old.pdb View File

@@ -1,738 +0,0 @@
1
-ATOM      1  N   LYS A   1      -8.655   5.770   8.371  1.00  1.40           N  
2
-ATOM      2  CA  LYS A   1      -7.542   5.187   9.163  1.00  0.52           C  
3
-ATOM      3  C   LYS A   1      -6.210   5.619   8.561  1.00  0.39           C  
4
-ATOM      4  O   LYS A   1      -6.156   6.468   7.693  1.00  0.33           O  
5
-ATOM      5  CB  LYS A   1      -7.641   3.666   9.159  1.00  1.53           C  
6
-ATOM      6  CG  LYS A   1      -7.750   3.179  10.602  1.00  2.38           C  
7
-ATOM      7  CD  LYS A   1      -9.158   3.466  11.126  1.00  3.11           C  
8
-ATOM      8  CE  LYS A   1      -9.145   4.744  11.965  1.00  3.58           C  
9
-ATOM      9  NZ  LYS A   1      -9.497   4.416  13.375  1.00  4.21           N1+
10
-ATOM     10  H01 LYS A   1      -8.337   6.612   7.912  1.00  1.40           H  
11
-ATOM     11  H02 LYS A   1      -8.961   5.103   7.677  1.00  1.40           H  
12
-ATOM     12  N   LYS A   2      -5.128   5.066   9.028  1.00  0.51           N  
13
-ATOM     13  CA  LYS A   2      -3.813   5.485   8.490  1.00  0.44           C  
14
-ATOM     14  C   LYS A   2      -2.931   4.277   8.172  1.00  0.41           C  
15
-ATOM     15  O   LYS A   2      -3.040   3.218   8.757  1.00  0.58           O  
16
-ATOM     16  CB  LYS A   2      -3.138   6.383   9.534  1.00  0.63           C  
17
-ATOM     17  CG  LYS A   2      -1.624   6.134   9.604  1.00  1.04           C  
18
-ATOM     18  CD  LYS A   2      -0.967   7.224  10.453  1.00  0.93           C  
19
-ATOM     19  CE  LYS A   2       0.116   7.929   9.634  1.00  0.63           C  
20
-ATOM     20  NZ  LYS A   2       1.057   8.630  10.551  1.00  1.43           N1+
21
-ATOM     21  H03 LYS A   2      -5.184   4.360   9.748  1.00  0.51           H  
22
-ATOM     22  N   ALA A   3      -2.040   4.474   7.250  1.00  0.27           N  
23
-ATOM     23  CA  ALA A   3      -1.086   3.403   6.848  1.00  0.30           C  
24
-ATOM     24  C   ALA A   3       0.316   4.013   6.751  1.00  0.30           C  
25
-ATOM     25  O   ALA A   3       0.469   5.207   6.586  1.00  0.54           O  
26
-ATOM     26  CB  ALA A   3      -1.491   2.834   5.486  1.00  0.34           C  
27
-ATOM     27  H01 ALA A   3      -1.992   5.374   6.794  1.00  0.27           H  
28
-ATOM     28  N   VAL A   4       1.342   3.214   6.860  1.00  0.30           N  
29
-ATOM     29  CA  VAL A   4       2.725   3.769   6.780  1.00  0.27           C  
30
-ATOM     30  C   VAL A   4       3.643   2.773   6.074  1.00  0.26           C  
31
-ATOM     31  O   VAL A   4       3.842   1.667   6.535  1.00  0.33           O  
32
-ATOM     32  CB  VAL A   4       3.250   4.021   8.194  1.00  0.30           C  
33
-ATOM     33  CG1 VAL A   4       4.617   4.709   8.122  1.00  0.35           C  
34
-ATOM     34  CG2 VAL A   4       2.262   4.915   8.946  1.00  0.35           C  
35
-ATOM     35  H01 VAL A   4       1.201   2.224   6.998  1.00  0.30           H  
36
-ATOM     36  N   ILE A   5       4.210   3.153   4.961  1.00  0.23           N  
37
-ATOM     37  CA  ILE A   5       5.117   2.213   4.245  1.00  0.23           C  
38
-ATOM     38  C   ILE A   5       6.570   2.567   4.552  1.00  0.25           C  
39
-ATOM     39  O   ILE A   5       7.176   3.388   3.893  1.00  0.27           O  
40
-ATOM     40  CB  ILE A   5       4.879   2.300   2.742  1.00  0.23           C  
41
-ATOM     41  CG1 ILE A   5       3.360   2.231   2.478  1.00  0.23           C  
42
-ATOM     42  CG2 ILE A   5       5.620   1.142   2.061  1.00  0.24           C  
43
-ATOM     43  CD1 ILE A   5       3.034   1.246   1.346  1.00  0.22           C  
44
-ATOM     44  H01 ILE A   5       4.035   4.076   4.589  1.00  0.23           H  
45
-ATOM     45  N   ASN A   6       7.134   1.947   5.547  1.00  0.27           N  
46
-ATOM     46  CA  ASN A   6       8.545   2.232   5.905  1.00  0.31           C  
47
-ATOM     47  C   ASN A   6       9.466   1.399   5.009  1.00  0.31           C  
48
-ATOM     48  O   ASN A   6       9.611   0.207   5.189  1.00  0.35           O  
49
-ATOM     49  CB  ASN A   6       8.759   1.859   7.370  1.00  0.37           C  
50
-ATOM     50  CG  ASN A   6       8.067   2.890   8.264  1.00  0.65           C  
51
-ATOM     51  ND2 ASN A   6       8.054   2.711   9.557  1.00  1.13           N  
52
-ATOM     52  OD1 ASN A   6       7.534   3.869   7.782  1.00  1.48           O  
53
-ATOM     53  H01 ASN A   6       6.608   1.268   6.079  1.00  0.27           H  
54
-ATOM     54  N   GLY A   7      10.078   2.017   4.035  1.00  0.33           N  
55
-ATOM     55  CA  GLY A   7      10.976   1.261   3.114  1.00  0.36           C  
56
-ATOM     56  C   GLY A   7      12.182   0.718   3.879  1.00  0.35           C  
57
-ATOM     57  O   GLY A   7      12.583  -0.414   3.694  1.00  0.46           O  
58
-ATOM     58  H01 GLY A   7       9.943   3.009   3.905  1.00  0.33           H  
59
-ATOM     59  N   GLU A   8      12.767   1.509   4.735  1.00  0.38           N  
60
-ATOM     60  CA  GLU A   8      13.946   1.022   5.505  1.00  0.43           C  
61
-ATOM     61  C   GLU A   8      13.659  -0.390   6.019  1.00  0.39           C  
62
-ATOM     62  O   GLU A   8      14.559  -1.170   6.260  1.00  0.45           O  
63
-ATOM     63  CB  GLU A   8      14.207   1.950   6.696  1.00  0.53           C  
64
-ATOM     64  CG  GLU A   8      14.064   3.409   6.256  1.00  1.39           C  
65
-ATOM     65  CD  GLU A   8      14.660   4.324   7.328  1.00  1.74           C  
66
-ATOM     66  OE1 GLU A   8      14.225   4.232   8.464  1.00  2.30           O  
67
-ATOM     67  OE2 GLU A   8      15.540   5.100   6.994  1.00  2.19           O1-
68
-ATOM     68  H01 GLU A   8      12.422   2.448   4.875  1.00  0.38           H  
69
-ATOM     69  N   GLN A   9      12.408  -0.720   6.195  1.00  0.35           N  
70
-ATOM     70  CA  GLN A   9      12.051  -2.069   6.699  1.00  0.38           C  
71
-ATOM     71  C   GLN A   9      11.745  -3.001   5.523  1.00  0.35           C  
72
-ATOM     72  O   GLN A   9      12.213  -4.121   5.468  1.00  0.40           O  
73
-ATOM     73  CB  GLN A   9      10.811  -1.937   7.578  1.00  0.43           C  
74
-ATOM     74  CG  GLN A   9      11.027  -0.819   8.600  1.00  0.50           C  
75
-ATOM     75  CD  GLN A   9      11.790  -1.365   9.805  1.00  1.06           C  
76
-ATOM     76  NE2 GLN A   9      11.151  -2.059  10.705  1.00  1.49           N  
77
-ATOM     77  OE1 GLN A   9      12.979  -1.155   9.931  1.00  1.97           O  
78
-ATOM     78  H01 GLN A   9      11.679  -0.053   5.987  1.00  0.35           H  
79
-ATOM     79  N   ILE A  10      10.952  -2.550   4.591  1.00  0.32           N  
80
-ATOM     80  CA  ILE A  10      10.597  -3.408   3.424  1.00  0.34           C  
81
-ATOM     81  C   ILE A  10      11.825  -4.171   2.934  1.00  0.31           C  
82
-ATOM     82  O   ILE A  10      12.893  -3.617   2.765  1.00  0.35           O  
83
-ATOM     83  CB  ILE A  10      10.059  -2.546   2.281  1.00  0.37           C  
84
-ATOM     84  CG1 ILE A  10       8.683  -2.005   2.655  1.00  0.51           C  
85
-ATOM     85  CG2 ILE A  10       9.933  -3.402   1.018  1.00  0.35           C  
86
-ATOM     86  CD1 ILE A  10       7.689  -3.158   2.715  1.00  0.78           C  
87
-ATOM     87  H01 ILE A  10      10.576  -1.615   4.660  1.00  0.32           H  
88
-ATOM     88  N   ARG A  11      11.668  -5.440   2.692  1.00  0.33           N  
89
-ATOM     89  CA  ARG A  11      12.794  -6.261   2.200  1.00  0.37           C  
90
-ATOM     90  C   ARG A  11      12.423  -6.834   0.830  1.00  0.39           C  
91
-ATOM     91  O   ARG A  11      13.251  -7.368   0.120  1.00  0.48           O  
92
-ATOM     92  CB  ARG A  11      13.035  -7.400   3.184  1.00  0.50           C  
93
-ATOM     93  CG  ARG A  11      13.677  -6.844   4.458  1.00  0.57           C  
94
-ATOM     94  CD  ARG A  11      15.105  -7.376   4.589  1.00  1.27           C  
95
-ATOM     95  NE  ARG A  11      15.489  -7.404   6.030  1.00  1.87           N  
96
-ATOM     96  CZ  ARG A  11      16.544  -8.065   6.417  1.00  2.53           C  
97
-ATOM     97  H01 ARG A  11      10.766  -5.869   2.842  1.00  0.33           H  
98
-ATOM     98  N   SER A  12      11.174  -6.725   0.458  1.00  0.37           N  
99
-ATOM     99  CA  SER A  12      10.732  -7.258  -0.860  1.00  0.45           C  
100
-ATOM    100  C   SER A  12       9.270  -6.869  -1.096  1.00  0.42           C  
101
-ATOM    101  O   SER A  12       8.619  -6.289  -0.242  1.00  0.37           O  
102
-ATOM    102  CB  SER A  12      10.862  -8.781  -0.865  1.00  0.56           C  
103
-ATOM    103  OG  SER A  12      11.282  -9.221   0.419  1.00  1.44           O  
104
-ATOM    104  H01 SER A  12      10.506  -6.277   1.068  1.00  0.37           H  
105
-ATOM    105  N   ILE A  13       8.741  -7.185  -2.245  1.00  0.47           N  
106
-ATOM    106  CA  ILE A  13       7.324  -6.831  -2.520  1.00  0.46           C  
107
-ATOM    107  C   ILE A  13       6.445  -7.446  -1.435  1.00  0.41           C  
108
-ATOM    108  O   ILE A  13       5.579  -6.799  -0.887  1.00  0.36           O  
109
-ATOM    109  CB  ILE A  13       6.908  -7.370  -3.892  1.00  0.56           C  
110
-ATOM    110  CG1 ILE A  13       5.570  -6.749  -4.313  1.00  0.63           C  
111
-ATOM    111  CG2 ILE A  13       6.753  -8.888  -3.812  1.00  0.64           C  
112
-ATOM    112  CD1 ILE A  13       5.564  -5.246  -4.010  1.00  0.57           C  
113
-ATOM    113  H01 ILE A  13       9.290  -7.667  -2.943  1.00  0.47           H  
114
-ATOM    114  N   SER A  14       6.669  -8.690  -1.109  1.00  0.46           N  
115
-ATOM    115  CA  SER A  14       5.851  -9.332  -0.047  1.00  0.44           C  
116
-ATOM    116  C   SER A  14       5.859  -8.424   1.179  1.00  0.37           C  
117
-ATOM    117  O   SER A  14       4.837  -8.162   1.781  1.00  0.35           O  
118
-ATOM    118  CB  SER A  14       6.453 -10.689   0.312  1.00  0.50           C  
119
-ATOM    119  OG  SER A  14       5.481 -11.469   0.996  1.00  1.07           O  
120
-ATOM    120  H01 SER A  14       7.395  -9.214  -1.576  1.00  0.46           H  
121
-ATOM    121  N   ASP A  15       7.009  -7.928   1.541  1.00  0.34           N  
122
-ATOM    122  CA  ASP A  15       7.097  -7.021   2.709  1.00  0.30           C  
123
-ATOM    123  C   ASP A  15       6.187  -5.819   2.475  1.00  0.24           C  
124
-ATOM    124  O   ASP A  15       5.470  -5.386   3.353  1.00  0.23           O  
125
-ATOM    125  CB  ASP A  15       8.536  -6.538   2.871  1.00  0.30           C  
126
-ATOM    126  CG  ASP A  15       9.056  -6.939   4.254  1.00  0.33           C  
127
-ATOM    127  OD1 ASP A  15       8.483  -7.843   4.840  1.00  1.17           O  
128
-ATOM    128  OD2 ASP A  15      10.015  -6.335   4.705  1.00  1.08           O1-
129
-ATOM    129  H01 ASP A  15       7.844  -8.163   1.023  1.00  0.34           H  
130
-ATOM    130  N   LEU A  16       6.211  -5.283   1.288  1.00  0.25           N  
131
-ATOM    131  CA  LEU A  16       5.347  -4.111   0.980  1.00  0.23           C  
132
-ATOM    132  C   LEU A  16       3.898  -4.464   1.298  1.00  0.22           C  
133
-ATOM    133  O   LEU A  16       3.233  -3.804   2.073  1.00  0.21           O  
134
-ATOM    134  CB  LEU A  16       5.470  -3.779  -0.505  1.00  0.28           C  
135
-ATOM    135  CG  LEU A  16       4.802  -2.436  -0.784  1.00  0.31           C  
136
-ATOM    136  CD1 LEU A  16       5.341  -1.386   0.188  1.00  0.31           C  
137
-ATOM    137  CD2 LEU A  16       5.110  -2.013  -2.219  1.00  0.39           C  
138
-ATOM    138  H01 LEU A  16       6.817  -5.664   0.575  1.00  0.25           H  
139
-ATOM    139  N   GLN A  18       2.969  -6.639   3.055  1.00  0.19           N  
140
-ATOM    140  CA  GLN A  18       2.905  -7.047   4.475  1.00  0.19           C  
141
-ATOM    141  C   GLN A  18       2.501  -5.844   5.322  1.00  0.17           C  
142
-ATOM    142  O   GLN A  18       1.541  -5.888   6.067  1.00  0.18           O  
143
-ATOM    143  CB  GLN A  18       4.275  -7.553   4.927  1.00  0.21           C  
144
-ATOM    144  CG  GLN A  18       4.092  -8.654   5.975  1.00  0.55           C  
145
-ATOM    145  CD  GLN A  18       5.461  -9.139   6.452  1.00  1.31           C  
146
-ATOM    146  NE2 GLN A  18       5.626 -10.399   6.749  1.00  2.02           N  
147
-ATOM    147  OE1 GLN A  18       6.390  -8.363   6.557  1.00  2.11           O  
148
-ATOM    148  H01 GLN A  18       2.794  -7.440   2.466  1.00  0.19           H  
149
-ATOM    149  H02 GLN A  18       2.272  -5.930   2.876  1.00  0.19           H  
150
-ATOM    150  N   LEU A  20       1.286  -3.056   4.258  1.00  0.16           N  
151
-ATOM    151  CA  LEU A  20      -0.022  -2.590   3.751  1.00  0.18           C  
152
-ATOM    152  C   LEU A  20      -1.104  -3.472   4.365  1.00  0.17           C  
153
-ATOM    153  O   LEU A  20      -2.183  -3.040   4.683  1.00  0.24           O  
154
-ATOM    154  CB  LEU A  20      -0.050  -2.738   2.232  1.00  0.19           C  
155
-ATOM    155  CG  LEU A  20       0.878  -1.705   1.588  1.00  0.20           C  
156
-ATOM    156  CD1 LEU A  20       0.822  -1.851   0.068  1.00  0.23           C  
157
-ATOM    157  CD2 LEU A  20       0.434  -0.292   1.981  1.00  0.21           C  
158
-ATOM    158  H01 LEU A  20       1.621  -3.814   3.680  1.00  0.16           H  
159
-ATOM    159  H03 LEU A  20       1.183  -3.378   5.210  1.00  0.16           H  
160
-ATOM    160  N   LYS A  21      -0.794  -4.716   4.530  1.00  0.16           N  
161
-ATOM    161  CA  LYS A  21      -1.760  -5.680   5.122  1.00  0.16           C  
162
-ATOM    162  C   LYS A  21      -2.011  -5.324   6.586  1.00  0.17           C  
163
-ATOM    163  O   LYS A  21      -3.123  -5.365   7.059  1.00  0.19           O  
164
-ATOM    164  CB  LYS A  21      -1.173  -7.088   5.035  1.00  0.17           C  
165
-ATOM    165  CG  LYS A  21      -2.174  -8.100   5.593  1.00  0.29           C  
166
-ATOM    166  CD  LYS A  21      -1.414  -9.229   6.292  1.00  0.68           C  
167
-ATOM    167  CE  LYS A  21      -2.407 -10.255   6.837  1.00  1.26           C  
168
-ATOM    168  NZ  LYS A  21      -1.733 -11.101   7.860  1.00  1.94           N1+
169
-ATOM    169  H02 LYS A  21       0.121  -5.040   4.252  1.00  0.16           H  
170
-ATOM    170  N   LYS A  22      -0.991  -4.980   7.317  1.00  0.18           N  
171
-ATOM    171  CA  LYS A  22      -1.204  -4.631   8.741  1.00  0.20           C  
172
-ATOM    172  C   LYS A  22      -2.006  -3.335   8.817  1.00  0.23           C  
173
-ATOM    173  O   LYS A  22      -3.074  -3.277   9.390  1.00  0.29           O  
174
-ATOM    174  CB  LYS A  22       0.142  -4.442   9.432  1.00  0.22           C  
175
-ATOM    175  CG  LYS A  22       0.148  -5.278  10.717  1.00  0.83           C  
176
-ATOM    176  CD  LYS A  22       1.553  -5.339  11.302  1.00  1.43           C  
177
-ATOM    177  CE  LYS A  22       1.494  -6.033  12.671  1.00  2.18           C  
178
-ATOM    178  NZ  LYS A  22       2.827  -6.602  13.001  1.00  2.84           N1+
179
-ATOM    179  H01 LYS A  22      -0.064  -4.951   6.918  1.00  0.18           H  
180
-ATOM    180  N   GLU A  23      -1.495  -2.303   8.219  1.00  0.22           N  
181
-ATOM    181  CA  GLU A  23      -2.195  -1.004   8.212  1.00  0.26           C  
182
-ATOM    182  C   GLU A  23      -3.621  -1.224   7.716  1.00  0.24           C  
183
-ATOM    183  O   GLU A  23      -4.587  -1.066   8.436  1.00  0.27           O  
184
-ATOM    184  CB  GLU A  23      -1.450  -0.080   7.250  1.00  0.29           C  
185
-ATOM    185  CG  GLU A  23      -0.006   0.098   7.725  1.00  0.35           C  
186
-ATOM    186  CD  GLU A  23       0.032   1.057   8.914  1.00  1.53           C  
187
-ATOM    187  OE1 GLU A  23      -1.026   1.364   9.438  1.00  2.29           O  
188
-ATOM    188  OE2 GLU A  23       1.120   1.471   9.280  1.00  2.27           O1-
189
-ATOM    189  H01 GLU A  23      -0.604  -2.390   7.751  1.00  0.22           H  
190
-ATOM    190  N   LEU A  24      -3.737  -1.599   6.480  1.00  0.23           N  
191
-ATOM    191  CA  LEU A  24      -5.066  -1.859   5.871  1.00  0.23           C  
192
-ATOM    192  C   LEU A  24      -5.767  -2.996   6.618  1.00  0.22           C  
193
-ATOM    193  O   LEU A  24      -6.953  -3.209   6.467  1.00  0.24           O  
194
-ATOM    194  CB  LEU A  24      -4.848  -2.277   4.418  1.00  0.21           C  
195
-ATOM    195  CG  LEU A  24      -4.150  -1.150   3.658  1.00  0.25           C  
196
-ATOM    196  CD1 LEU A  24      -3.120  -1.750   2.701  1.00  0.20           C  
197
-ATOM    197  CD2 LEU A  24      -5.184  -0.352   2.862  1.00  0.40           C  
198
-ATOM    198  H01 LEU A  24      -2.905  -1.717   5.919  1.00  0.23           H  
199
-ATOM    199  N   ALA A  25      -5.043  -3.736   7.416  1.00  0.21           N  
200
-ATOM    200  CA  ALA A  25      -5.667  -4.860   8.158  1.00  0.22           C  
201
-ATOM    201  C   ALA A  25      -6.369  -5.796   7.170  1.00  0.21           C  
202
-ATOM    202  O   ALA A  25      -7.501  -6.191   7.366  1.00  0.23           O  
203
-ATOM    203  CB  ALA A  25      -6.670  -4.292   9.152  1.00  0.26           C  
204
-ATOM    204  H01 ALA A  25      -4.058  -3.543   7.528  1.00  0.21           H  
205
-ATOM    205  N   LEU A  26      -5.693  -6.152   6.112  1.00  0.21           N  
206
-ATOM    206  CA  LEU A  26      -6.293  -7.062   5.095  1.00  0.24           C  
207
-ATOM    207  C   LEU A  26      -6.438  -8.468   5.690  1.00  0.28           C  
208
-ATOM    208  O   LEU A  26      -5.795  -8.792   6.669  1.00  0.30           O  
209
-ATOM    209  CB  LEU A  26      -5.371  -7.117   3.872  1.00  0.23           C  
210
-ATOM    210  CG  LEU A  26      -4.954  -5.697   3.483  1.00  0.21           C  
211
-ATOM    211  CD1 LEU A  26      -3.954  -5.751   2.337  1.00  0.26           C  
212
-ATOM    212  CD2 LEU A  26      -6.187  -4.909   3.043  1.00  0.23           C  
213
-ATOM    213  H01 LEU A  26      -4.753  -5.807   5.981  1.00  0.21           H  
214
-ATOM    214  N   PRO A  27      -7.280  -9.262   5.077  1.00  0.34           N  
215
-ATOM    215  CA  PRO A  27      -7.526 -10.643   5.529  1.00  0.41           C  
216
-ATOM    216  C   PRO A  27      -6.221 -11.438   5.555  1.00  0.39           C  
217
-ATOM    217  O   PRO A  27      -5.165 -10.932   5.233  1.00  0.31           O  
218
-ATOM    218  CB  PRO A  27      -8.489 -11.230   4.490  1.00  0.48           C  
219
-ATOM    219  CG  PRO A  27      -8.880 -10.091   3.514  1.00  0.48           C  
220
-ATOM    220  CD  PRO A  27      -8.054  -8.852   3.890  1.00  0.38           C  
221
-ATOM    221  N   GLU A  28      -6.289 -12.685   5.931  1.00  0.50           N  
222
-ATOM    222  CA  GLU A  28      -5.058 -13.519   5.972  1.00  0.53           C  
223
-ATOM    223  C   GLU A  28      -4.729 -13.997   4.558  1.00  0.49           C  
224
-ATOM    224  O   GLU A  28      -3.622 -14.407   4.273  1.00  0.51           O  
225
-ATOM    225  CB  GLU A  28      -5.295 -14.732   6.871  1.00  0.67           C  
226
-ATOM    226  CG  GLU A  28      -5.557 -14.268   8.305  1.00  1.14           C  
227
-ATOM    227  CD  GLU A  28      -5.237 -15.405   9.276  1.00  1.65           C  
228
-ATOM    228  OE1 GLU A  28      -4.380 -16.210   8.953  1.00  2.31           O  
229
-ATOM    229  OE2 GLU A  28      -5.856 -15.452  10.327  1.00  2.20           O1-
230
-ATOM    230  H01 GLU A  28      -7.178 -13.085   6.195  1.00  0.50           H  
231
-ATOM    231  N   TYR A  29      -5.686 -13.952   3.671  1.00  0.47           N  
232
-ATOM    232  CA  TYR A  29      -5.426 -14.409   2.279  1.00  0.44           C  
233
-ATOM    233  C   TYR A  29      -5.020 -13.218   1.409  1.00  0.37           C  
234
-ATOM    234  O   TYR A  29      -4.999 -13.312   0.198  1.00  0.38           O  
235
-ATOM    235  CB  TYR A  29      -6.686 -15.061   1.704  1.00  0.51           C  
236
-ATOM    236  CG  TYR A  29      -7.900 -14.250   2.087  1.00  0.66           C  
237
-ATOM    237  CD1 TYR A  29      -8.300 -13.171   1.290  1.00  1.29           C  
238
-ATOM    238  CD2 TYR A  29      -8.627 -14.579   3.237  1.00  1.53           C  
239
-ATOM    239  CE1 TYR A  29      -9.428 -12.421   1.643  1.00  1.43           C  
240
-ATOM    240  CE2 TYR A  29      -9.756 -13.829   3.590  1.00  1.75           C  
241
-ATOM    241  CZ  TYR A  29     -10.156 -12.750   2.793  1.00  1.24           C  
242
-ATOM    242  H01 TYR A  29      -6.600 -13.608   3.929  1.00  0.47           H  
243
-ATOM    243  N   TYR A  30      -4.694 -12.103   2.017  1.00  0.32           N  
244
-ATOM    244  CA  TYR A  30      -4.275 -10.903   1.222  1.00  0.28           C  
245
-ATOM    245  C   TYR A  30      -3.419 -11.366   0.035  1.00  0.32           C  
246
-ATOM    246  O   TYR A  30      -2.281 -11.759   0.193  1.00  0.38           O  
247
-ATOM    247  CB  TYR A  30      -3.462  -9.958   2.121  1.00  0.29           C  
248
-ATOM    248  CG  TYR A  30      -3.006  -8.741   1.339  1.00  0.20           C  
249
-ATOM    249  CD1 TYR A  30      -3.750  -8.286   0.243  1.00  0.47           C  
250
-ATOM    250  CD2 TYR A  30      -1.832  -8.068   1.715  1.00  0.48           C  
251
-ATOM    251  CE1 TYR A  30      -3.319  -7.163  -0.477  1.00  0.49           C  
252
-ATOM    252  CE2 TYR A  30      -1.400  -6.943   0.995  1.00  0.49           C  
253
-ATOM    253  CZ  TYR A  30      -2.145  -6.493  -0.102  1.00  0.25           C  
254
-ATOM    254  H01 TYR A  30      -4.725 -12.052   3.025  1.00  0.32           H  
255
-ATOM    255  N   GLY A  31      -3.974 -11.339  -1.151  1.00  0.39           N  
256
-ATOM    256  CA  GLY A  31      -3.215 -11.796  -2.357  1.00  0.51           C  
257
-ATOM    257  C   GLY A  31      -2.004 -10.892  -2.611  1.00  0.58           C  
258
-ATOM    258  O   GLY A  31      -1.214 -11.146  -3.495  1.00  1.36           O  
259
-ATOM    259  H01 GLY A  31      -4.922 -11.007  -1.253  1.00  0.39           H  
260
-ATOM    260  N   GLU A  32      -1.870  -9.835  -1.853  1.00  0.56           N  
261
-ATOM    261  CA  GLU A  32      -0.726  -8.877  -2.011  1.00  0.54           C  
262
-ATOM    262  C   GLU A  32      -0.533  -8.420  -3.470  1.00  0.54           C  
263
-ATOM    263  O   GLU A  32       0.377  -7.671  -3.760  1.00  0.59           O  
264
-ATOM    264  CB  GLU A  32       0.582  -9.491  -1.474  1.00  0.66           C  
265
-ATOM    265  CG  GLU A  32       0.741 -10.947  -1.915  1.00  1.51           C  
266
-ATOM    266  CD  GLU A  32       2.052 -11.506  -1.358  1.00  1.87           C  
267
-ATOM    267  OE1 GLU A  32       3.044 -10.799  -1.410  1.00  2.36           O  
268
-ATOM    268  OE2 GLU A  32       2.040 -12.632  -0.890  1.00  2.37           O1-
269
-ATOM    269  H01 GLU A  32      -2.560  -9.657  -1.137  1.00  0.56           H  
270
-ATOM    270  N   ASN A  33      -1.373  -8.817  -4.389  1.00  0.51           N  
271
-ATOM    271  CA  ASN A  33      -1.203  -8.335  -5.792  1.00  0.53           C  
272
-ATOM    272  C   ASN A  33      -1.891  -6.977  -5.927  1.00  0.50           C  
273
-ATOM    273  O   ASN A  33      -2.423  -6.444  -4.974  1.00  0.56           O  
274
-ATOM    274  CB  ASN A  33      -1.811  -9.321  -6.806  1.00  0.54           C  
275
-ATOM    275  CG  ASN A  33      -2.420 -10.533  -6.096  1.00  0.62           C  
276
-ATOM    276  ND2 ASN A  33      -3.703 -10.559  -5.864  1.00  0.82           N  
277
-ATOM    277  OD1 ASN A  33      -1.721 -11.465  -5.752  1.00  1.57           O  
278
-ATOM    278  H01 ASN A  33      -2.129  -9.443  -4.153  1.00  0.51           H  
279
-ATOM    279  N   LEU A  34      -1.918  -6.429  -7.107  1.00  0.48           N  
280
-ATOM    280  CA  LEU A  34      -2.609  -5.125  -7.305  1.00  0.47           C  
281
-ATOM    281  C   LEU A  34      -4.108  -5.392  -7.331  1.00  0.40           C  
282
-ATOM    282  O   LEU A  34      -4.911  -4.621  -6.852  1.00  0.37           O  
283
-ATOM    283  CB  LEU A  34      -2.204  -4.539  -8.650  1.00  0.55           C  
284
-ATOM    284  CG  LEU A  34      -0.749  -4.072  -8.606  1.00  0.64           C  
285
-ATOM    285  CD1 LEU A  34      -0.358  -3.503  -9.971  1.00  0.82           C  
286
-ATOM    286  CD2 LEU A  34      -0.590  -2.986  -7.539  1.00  0.61           C  
287
-ATOM    287  H01 LEU A  34      -1.471  -6.888  -7.888  1.00  0.48           H  
288
-ATOM    288  N   ASP A  35      -4.469  -6.494  -7.911  1.00  0.39           N  
289
-ATOM    289  CA  ASP A  35      -5.897  -6.886  -8.018  1.00  0.36           C  
290
-ATOM    290  C   ASP A  35      -6.467  -7.173  -6.632  1.00  0.30           C  
291
-ATOM    291  O   ASP A  35      -7.614  -6.894  -6.351  1.00  0.28           O  
292
-ATOM    292  CB  ASP A  35      -5.975  -8.167  -8.833  1.00  0.38           C  
293
-ATOM    293  CG  ASP A  35      -5.683  -7.865 -10.303  1.00  0.43           C  
294
-ATOM    294  OD1 ASP A  35      -6.344  -7.000 -10.853  1.00  1.24           O  
295
-ATOM    295  OD2 ASP A  35      -4.803  -8.506 -10.856  1.00  1.06           O1-
296
-ATOM    296  H01 ASP A  35      -3.761  -7.101  -8.300  1.00  0.39           H  
297
-ATOM    297  N   ALA A  36      -5.676  -7.742  -5.769  1.00  0.29           N  
298
-ATOM    298  CA  ALA A  36      -6.180  -8.058  -4.401  1.00  0.25           C  
299
-ATOM    299  C   ALA A  36      -6.124  -6.799  -3.563  1.00  0.22           C  
300
-ATOM    300  O   ALA A  36      -7.111  -6.353  -3.016  1.00  0.22           O  
301
-ATOM    301  CB  ALA A  36      -5.310  -9.125  -3.749  1.00  0.29           C  
302
-ATOM    302  H01 ALA A  36      -4.725  -7.969  -6.024  1.00  0.29           H  
303
-ATOM    303  N   LEU A  37      -4.967  -6.217  -3.477  1.00  0.21           N  
304
-ATOM    304  CA  LEU A  37      -4.820  -4.966  -2.697  1.00  0.19           C  
305
-ATOM    305  C   LEU A  37      -5.987  -4.058  -3.064  1.00  0.16           C  
306
-ATOM    306  O   LEU A  37      -6.706  -3.539  -2.224  1.00  0.16           O  
307
-ATOM    307  CB  LEU A  37      -3.502  -4.299  -3.095  1.00  0.21           C  
308
-ATOM    308  CG  LEU A  37      -3.539  -2.815  -2.724  1.00  0.20           C  
309
-ATOM    309  CD1 LEU A  37      -3.557  -2.667  -1.201  1.00  0.22           C  
310
-ATOM    310  CD2 LEU A  37      -2.302  -2.115  -3.290  1.00  0.24           C  
311
-ATOM    311  H01 LEU A  37      -4.165  -6.618  -3.943  1.00  0.21           H  
312
-ATOM    312  N   TRP A  38      -6.173  -3.884  -4.333  1.00  0.17           N  
313
-ATOM    313  CA  TRP A  38      -7.277  -3.046  -4.821  1.00  0.16           C  
314
-ATOM    314  C   TRP A  38      -8.577  -3.613  -4.303  1.00  0.16           C  
315
-ATOM    315  O   TRP A  38      -9.345  -2.951  -3.643  1.00  0.16           O  
316
-ATOM    316  CB  TRP A  38      -7.315  -3.093  -6.341  1.00  0.18           C  
317
-ATOM    317  CG  TRP A  38      -8.456  -2.267  -6.801  1.00  0.18           C  
318
-ATOM    318  CD1 TRP A  38      -9.708  -2.718  -6.963  1.00  0.21           C  
319
-ATOM    319  CD2 TRP A  38      -8.476  -0.860  -7.128  1.00  0.18           C  
320
-ATOM    320  CE2 TRP A  38      -9.785  -0.502  -7.508  1.00  0.20           C  
321
-ATOM    321  CE3 TRP A  38      -7.487   0.125  -7.138  1.00  0.17           C  
322
-ATOM    322  NE1 TRP A  38     -10.508  -1.672  -7.389  1.00  0.23           N  
323
-ATOM    323  CZ2 TRP A  38     -10.099   0.802  -7.885  1.00  0.22           C  
324
-ATOM    324  CZ3 TRP A  38      -7.785   1.430  -7.507  1.00  0.19           C  
325
-ATOM    325  H01 TRP A  38      -5.553  -4.329  -4.995  1.00  0.17           H  
326
-ATOM    326  N   ASP A  39      -8.815  -4.850  -4.599  1.00  0.17           N  
327
-ATOM    327  CA  ASP A  39     -10.061  -5.500  -4.130  1.00  0.18           C  
328
-ATOM    328  C   ASP A  39     -10.283  -5.117  -2.672  1.00  0.18           C  
329
-ATOM    329  O   ASP A  39     -11.394  -5.091  -2.182  1.00  0.21           O  
330
-ATOM    330  CB  ASP A  39      -9.927  -7.017  -4.254  1.00  0.21           C  
331
-ATOM    331  CG  ASP A  39     -10.613  -7.488  -5.537  1.00  0.29           C  
332
-ATOM    332  OD1 ASP A  39     -10.045  -7.286  -6.598  1.00  1.13           O  
333
-ATOM    333  OD2 ASP A  39     -11.695  -8.044  -5.438  1.00  1.06           O1-
334
-ATOM    334  H01 ASP A  39      -8.150  -5.373  -5.151  1.00  0.17           H  
335
-ATOM    335  N   CYS A  40      -9.222  -4.807  -1.977  1.00  0.17           N  
336
-ATOM    336  CA  CYS A  40      -9.354  -4.412  -0.556  1.00  0.19           C  
337
-ATOM    337  C   CYS A  40      -9.797  -2.948  -0.466  1.00  0.19           C  
338
-ATOM    338  O   CYS A  40     -10.745  -2.623   0.218  1.00  0.23           O  
339
-ATOM    339  CB  CYS A  40      -8.001  -4.580   0.132  1.00  0.21           C  
340
-ATOM    340  SG  CYS A  40      -7.334  -6.221  -0.239  1.00  0.58           S  
341
-ATOM    341  H01 CYS A  40      -8.310  -4.837  -2.409  1.00  0.17           H  
342
-ATOM    342  N   LEU A  41      -9.117  -2.057  -1.142  1.00  0.17           N  
343
-ATOM    343  CA  LEU A  41      -9.497  -0.625  -1.076  1.00  0.18           C  
344
-ATOM    344  C   LEU A  41     -10.943  -0.424  -1.548  1.00  0.21           C  
345
-ATOM    345  O   LEU A  41     -11.729   0.247  -0.908  1.00  0.45           O  
346
-ATOM    346  CB  LEU A  41      -8.562   0.173  -1.981  1.00  0.17           C  
347
-ATOM    347  CG  LEU A  41      -7.117  -0.285  -1.776  1.00  0.19           C  
348
-ATOM    348  CD1 LEU A  41      -6.189   0.625  -2.567  1.00  0.18           C  
349
-ATOM    349  CD2 LEU A  41      -6.760  -0.219  -0.289  1.00  0.31           C  
350
-ATOM    350  H01 LEU A  41      -8.333  -2.345  -1.709  1.00  0.17           H  
351
-ATOM    351  N   GLY A  43     -13.262  -2.363  -1.452  1.00  0.27           N  
352
-ATOM    352  CA  GLY A  43     -14.258  -3.210  -0.729  1.00  0.31           C  
353
-ATOM    353  C   GLY A  43     -13.627  -3.900   0.484  1.00  0.27           C  
354
-ATOM    354  O   GLY A  43     -13.610  -5.112   0.574  1.00  0.32           O  
355
-ATOM    355  H01 GLY A  43     -13.625  -2.118  -2.362  1.00  0.27           H  
356
-ATOM    356  H02 GLY A  43     -13.086  -1.522  -0.921  1.00  0.27           H  
357
-ATOM    357  N   TRP A  44     -13.125  -3.148   1.425  1.00  0.25           N  
358
-ATOM    358  CA  TRP A  44     -12.519  -3.775   2.630  1.00  0.23           C  
359
-ATOM    359  C   TRP A  44     -11.944  -2.689   3.540  1.00  0.23           C  
360
-ATOM    360  O   TRP A  44     -12.415  -2.466   4.637  1.00  0.27           O  
361
-ATOM    361  CB  TRP A  44     -11.402  -4.721   2.201  1.00  0.24           C  
362
-ATOM    362  CG  TRP A  44     -10.808  -5.362   3.411  1.00  0.26           C  
363
-ATOM    363  CD1 TRP A  44      -9.735  -4.894   4.085  1.00  0.27           C  
364
-ATOM    364  CD2 TRP A  44     -11.233  -6.571   4.106  1.00  0.30           C  
365
-ATOM    365  CE2 TRP A  44     -10.366  -6.788   5.202  1.00  0.34           C  
366
-ATOM    366  CE3 TRP A  44     -12.274  -7.493   3.891  1.00  0.35           C  
367
-ATOM    367  NE1 TRP A  44      -9.470  -5.739   5.146  1.00  0.31           N  
368
-ATOM    368  CZ2 TRP A  44     -10.527  -7.879   6.058  1.00  0.41           C  
369
-ATOM    369  CZ3 TRP A  44     -12.439  -8.592   4.750  1.00  0.43           C  
370
-ATOM    370  H03 TRP A  44     -13.148  -2.142   1.335  1.00  0.25           H  
371
-ATOM    371  N   VAL A  45     -10.925  -2.016   3.089  1.00  0.25           N  
372
-ATOM    372  CA  VAL A  45     -10.304  -0.949   3.912  1.00  0.26           C  
373
-ATOM    373  C   VAL A  45     -11.350   0.112   4.253  1.00  0.25           C  
374
-ATOM    374  O   VAL A  45     -12.264   0.362   3.493  1.00  0.37           O  
375
-ATOM    375  CB  VAL A  45      -9.165  -0.300   3.125  1.00  0.30           C  
376
-ATOM    376  CG1 VAL A  45      -8.436   0.706   4.017  1.00  0.42           C  
377
-ATOM    377  CG2 VAL A  45      -8.181  -1.377   2.661  1.00  0.28           C  
378
-ATOM    378  H01 VAL A  45     -10.554  -2.222   2.172  1.00  0.25           H  
379
-ATOM    379  N   GLU A  46     -11.215   0.751   5.382  1.00  0.21           N  
380
-ATOM    380  CA  GLU A  46     -12.197   1.808   5.755  1.00  0.23           C  
381
-ATOM    381  C   GLU A  46     -11.566   3.177   5.505  1.00  0.22           C  
382
-ATOM    382  O   GLU A  46     -10.440   3.435   5.880  1.00  0.22           O  
383
-ATOM    383  CB  GLU A  46     -12.600   1.688   7.231  1.00  0.30           C  
384
-ATOM    384  CG  GLU A  46     -11.576   0.848   7.993  1.00  1.31           C  
385
-ATOM    385  CD  GLU A  46     -12.107   0.545   9.395  1.00  1.80           C  
386
-ATOM    386  OE1 GLU A  46     -13.089  -0.173   9.493  1.00  2.43           O  
387
-ATOM    387  OE2 GLU A  46     -11.524   1.036  10.347  1.00  2.28           O1-
388
-ATOM    388  H01 GLU A  46     -10.448   0.530   6.001  1.00  0.21           H  
389
-ATOM    389  N   TYR A  47     -12.285   4.047   4.861  1.00  0.22           N  
390
-ATOM    390  CA  TYR A  47     -11.744   5.402   4.559  1.00  0.22           C  
391
-ATOM    391  C   TYR A  47     -12.564   6.446   5.329  1.00  0.26           C  
392
-ATOM    392  O   TYR A  47     -13.586   6.110   5.892  1.00  0.29           O  
393
-ATOM    393  CB  TYR A  47     -11.851   5.623   3.045  1.00  0.24           C  
394
-ATOM    394  CG  TYR A  47     -10.868   4.720   2.323  1.00  0.24           C  
395
-ATOM    395  CD1 TYR A  47      -9.830   4.081   3.021  1.00  1.25           C  
396
-ATOM    396  CD2 TYR A  47     -10.994   4.520   0.945  1.00  1.21           C  
397
-ATOM    397  CE1 TYR A  47      -8.935   3.251   2.342  1.00  1.27           C  
398
-ATOM    398  CE2 TYR A  47     -10.094   3.692   0.272  1.00  1.20           C  
399
-ATOM    399  CZ  TYR A  47      -9.067   3.058   0.970  1.00  0.29           C  
400
-ATOM    400  H01 TYR A  47     -13.218   3.803   4.563  1.00  0.22           H  
401
-ATOM    401  N   PRO A  48     -12.102   7.682   5.359  1.00  0.27           N  
402
-ATOM    402  CA  PRO A  48     -10.858   8.134   4.685  1.00  0.25           C  
403
-ATOM    403  C   PRO A  48      -9.620   7.409   5.219  1.00  0.22           C  
404
-ATOM    404  O   PRO A  48      -9.455   7.234   6.406  1.00  0.30           O  
405
-ATOM    405  CB  PRO A  48     -10.761   9.631   5.010  1.00  0.28           C  
406
-ATOM    406  CG  PRO A  48     -11.970  10.004   5.902  1.00  0.33           C  
407
-ATOM    407  CD  PRO A  48     -12.815   8.738   6.097  1.00  0.32           C  
408
-ATOM    408  N   LEU A  49      -8.744   7.000   4.338  1.00  0.20           N  
409
-ATOM    409  CA  LEU A  49      -7.502   6.298   4.775  1.00  0.19           C  
410
-ATOM    410  C   LEU A  49      -6.301   7.182   4.462  1.00  0.19           C  
411
-ATOM    411  O   LEU A  49      -6.335   7.998   3.567  1.00  0.20           O  
412
-ATOM    412  CB  LEU A  49      -7.362   4.977   3.994  1.00  0.18           C  
413
-ATOM    413  CG  LEU A  49      -5.885   4.560   3.861  1.00  0.17           C  
414
-ATOM    414  CD1 LEU A  49      -5.350   4.066   5.209  1.00  0.20           C  
415
-ATOM    415  CD2 LEU A  49      -5.759   3.447   2.816  1.00  0.16           C  
416
-ATOM    416  H01 LEU A  49      -8.909   7.161   3.355  1.00  0.20           H  
417
-ATOM    417  N   VAL A  50      -5.222   6.985   5.157  1.00  0.21           N  
418
-ATOM    418  CA  VAL A  50      -4.003   7.770   4.857  1.00  0.22           C  
419
-ATOM    419  C   VAL A  50      -2.919   6.786   4.408  1.00  0.20           C  
420
-ATOM    420  O   VAL A  50      -2.748   5.736   4.987  1.00  0.21           O  
421
-ATOM    421  CB  VAL A  50      -3.555   8.555   6.114  1.00  0.26           C  
422
-ATOM    422  CG1 VAL A  50      -2.135   8.158   6.542  1.00  0.26           C  
423
-ATOM    423  CG2 VAL A  50      -3.567  10.051   5.802  1.00  0.29           C  
424
-ATOM    424  H01 VAL A  50      -5.214   6.300   5.899  1.00  0.21           H  
425
-ATOM    425  N   LEU A  51      -2.167   7.122   3.409  1.00  0.19           N  
426
-ATOM    426  CA  LEU A  51      -1.081   6.210   2.976  1.00  0.18           C  
427
-ATOM    427  C   LEU A  51       0.228   6.969   3.109  1.00  0.18           C  
428
-ATOM    428  O   LEU A  51       0.745   7.517   2.155  1.00  0.20           O  
429
-ATOM    429  CB  LEU A  51      -1.267   5.748   1.523  1.00  0.17           C  
430
-ATOM    430  CG  LEU A  51      -0.106   4.823   1.149  1.00  0.19           C  
431
-ATOM    431  CD1 LEU A  51      -0.195   3.543   1.973  1.00  0.21           C  
432
-ATOM    432  CD2 LEU A  51      -0.185   4.451  -0.328  1.00  0.18           C  
433
-ATOM    433  H01 LEU A  51      -2.319   7.998   2.929  1.00  0.19           H  
434
-ATOM    434  N   GLU A  52       0.760   7.014   4.296  1.00  0.19           N  
435
-ATOM    435  CA  GLU A  52       2.031   7.743   4.505  1.00  0.21           C  
436
-ATOM    436  C   GLU A  52       3.158   6.861   3.988  1.00  0.19           C  
437
-ATOM    437  O   GLU A  52       3.789   6.122   4.721  1.00  0.19           O  
438
-ATOM    438  CB  GLU A  52       2.213   8.030   5.996  1.00  0.24           C  
439
-ATOM    439  CG  GLU A  52       3.642   8.508   6.256  1.00  0.30           C  
440
-ATOM    440  CD  GLU A  52       3.650   9.471   7.444  1.00  0.64           C  
441
-ATOM    441  OE1 GLU A  52       2.717   9.420   8.229  1.00  1.28           O  
442
-ATOM    442  OE2 GLU A  52       4.588  10.244   7.550  1.00  1.44           O1-
443
-ATOM    443  H01 GLU A  52       0.307   6.553   5.072  1.00  0.19           H  
444
-ATOM    444  N   TRP A  53       3.385   6.915   2.708  1.00  0.20           N  
445
-ATOM    445  CA  TRP A  53       4.436   6.072   2.099  1.00  0.20           C  
446
-ATOM    446  C   TRP A  53       5.813   6.694   2.321  1.00  0.24           C  
447
-ATOM    447  O   TRP A  53       6.142   7.720   1.760  1.00  0.38           O  
448
-ATOM    448  CB  TRP A  53       4.175   5.945   0.603  1.00  0.24           C  
449
-ATOM    449  CG  TRP A  53       4.807   4.689   0.123  1.00  0.23           C  
450
-ATOM    450  CD1 TRP A  53       6.084   4.326   0.376  1.00  0.25           C  
451
-ATOM    451  CD2 TRP A  53       4.223   3.620  -0.671  1.00  0.21           C  
452
-ATOM    452  CE2 TRP A  53       5.210   2.627  -0.872  1.00  0.24           C  
453
-ATOM    453  CE3 TRP A  53       2.948   3.416  -1.234  1.00  0.21           C  
454
-ATOM    454  NE1 TRP A  53       6.325   3.103  -0.214  1.00  0.26           N  
455
-ATOM    455  CZ2 TRP A  53       4.946   1.474  -1.601  1.00  0.25           C  
456
-ATOM    456  CZ3 TRP A  53       2.684   2.251  -1.974  1.00  0.23           C  
457
-ATOM    457  H01 TRP A  53       2.840   7.536   2.127  1.00  0.20           H  
458
-ATOM    458  N   ARG A  54       6.627   6.069   3.124  1.00  0.26           N  
459
-ATOM    459  CA  ARG A  54       7.992   6.607   3.371  1.00  0.35           C  
460
-ATOM    460  C   ARG A  54       8.988   5.823   2.515  1.00  0.49           C  
461
-ATOM    461  O   ARG A  54       8.781   4.663   2.219  1.00  1.33           O  
462
-ATOM    462  CB  ARG A  54       8.346   6.446   4.849  1.00  0.44           C  
463
-ATOM    463  CG  ARG A  54       8.545   7.825   5.481  1.00  0.88           C  
464
-ATOM    464  CD  ARG A  54       8.772   7.667   6.985  1.00  1.09           C  
465
-ATOM    465  NE  ARG A  54      10.009   8.396   7.382  1.00  1.40           N  
466
-ATOM    466  CZ  ARG A  54      10.254   8.632   8.637  1.00  1.87           C  
467
-ATOM    467  H01 ARG A  54       6.331   5.218   3.580  1.00  0.26           H  
468
-ATOM    468  N   GLN A  55      10.062   6.439   2.107  1.00  0.53           N  
469
-ATOM    469  CA  GLN A  55      11.050   5.709   1.264  1.00  0.46           C  
470
-ATOM    470  C   GLN A  55      10.308   5.032   0.111  1.00  0.53           C  
471
-ATOM    471  O   GLN A  55      10.193   3.826   0.056  1.00  1.30           O  
472
-ATOM    472  CB  GLN A  55      11.759   4.650   2.111  1.00  0.55           C  
473
-ATOM    473  CG  GLN A  55      13.251   4.974   2.186  1.00  1.05           C  
474
-ATOM    474  CD  GLN A  55      13.542   5.750   3.472  1.00  1.22           C  
475
-ATOM    475  NE2 GLN A  55      14.698   6.338   3.616  1.00  1.89           N  
476
-ATOM    476  OE1 GLN A  55      12.710   5.822   4.354  1.00  1.82           O  
477
-ATOM    477  H01 GLN A  55      10.223   7.403   2.360  1.00  0.53           H  
478
-ATOM    478  N   GLU A  57      10.824   5.355  -3.595  1.00  0.67           N  
479
-ATOM    479  CA  GLU A  57      11.784   4.768  -4.576  1.00  0.65           C  
480
-ATOM    480  C   GLU A  57      12.637   3.708  -3.882  1.00  0.58           C  
481
-ATOM    481  O   GLU A  57      13.002   2.709  -4.467  1.00  0.58           O  
482
-ATOM    482  CB  GLU A  57      12.703   5.861  -5.118  1.00  0.80           C  
483
-ATOM    483  CG  GLU A  57      11.991   6.634  -6.229  1.00  1.16           C  
484
-ATOM    484  CD  GLU A  57      12.794   7.891  -6.571  1.00  1.75           C  
485
-ATOM    485  OE1 GLU A  57      13.812   8.110  -5.935  1.00  2.34           O  
486
-ATOM    486  OE2 GLU A  57      12.378   8.612  -7.462  1.00  2.41           O1-
487
-ATOM    487  H01 GLU A  57      11.203   5.273  -2.662  1.00  0.67           H  
488
-ATOM    488  H02 GLU A  57      10.673   6.329  -3.813  1.00  0.67           H  
489
-ATOM    489  N   GLN A  58      12.961   3.924  -2.638  1.00  0.58           N  
490
-ATOM    490  CA  GLN A  58      13.786   2.942  -1.899  1.00  0.60           C  
491
-ATOM    491  C   GLN A  58      12.982   1.655  -1.731  1.00  0.53           C  
492
-ATOM    492  O   GLN A  58      13.524   0.569  -1.730  1.00  0.56           O  
493
-ATOM    493  CB  GLN A  58      14.158   3.516  -0.530  1.00  0.69           C  
494
-ATOM    494  CG  GLN A  58      15.064   4.735  -0.723  1.00  0.94           C  
495
-ATOM    495  CD  GLN A  58      16.526   4.322  -0.542  1.00  1.56           C  
496
-ATOM    496  NE2 GLN A  58      17.472   5.114  -0.966  1.00  1.94           N  
497
-ATOM    497  OE1 GLN A  58      16.810   3.268  -0.008  1.00  2.34           O  
498
-ATOM    498  H03 GLN A  58      12.648   4.766  -2.176  1.00  0.58           H  
499
-ATOM    499  N   SER A  59      11.685   1.773  -1.611  1.00  0.52           N  
500
-ATOM    500  CA  SER A  59      10.829   0.560  -1.473  1.00  0.52           C  
501
-ATOM    501  C   SER A  59      10.318   0.172  -2.859  1.00  0.44           C  
502
-ATOM    502  O   SER A  59       9.371  -0.576  -3.002  1.00  0.48           O  
503
-ATOM    503  CB  SER A  59       9.639   0.859  -0.562  1.00  0.65           C  
504
-ATOM    504  OG  SER A  59       9.861   0.266   0.709  1.00  1.39           O  
505
-ATOM    505  H01 SER A  59      11.261   2.690  -1.612  1.00  0.52           H  
506
-ATOM    506  N   LYS A  60      10.954   0.675  -3.881  1.00  0.41           N  
507
-ATOM    507  CA  LYS A  60      10.532   0.342  -5.266  1.00  0.42           C  
508
-ATOM    508  C   LYS A  60      11.614  -0.520  -5.922  1.00  0.44           C  
509
-ATOM    509  O   LYS A  60      11.326  -1.436  -6.666  1.00  0.55           O  
510
-ATOM    510  CB  LYS A  60      10.356   1.636  -6.062  1.00  0.51           C  
511
-ATOM    511  CG  LYS A  60       9.518   1.361  -7.311  1.00  1.03           C  
512
-ATOM    512  CD  LYS A  60       9.317   2.665  -8.084  1.00  1.61           C  
513
-ATOM    513  CE  LYS A  60       9.529   2.412  -9.575  1.00  2.36           C  
514
-ATOM    514  NZ  LYS A  60      10.507   3.397 -10.112  1.00  3.11           N1+
515
-ATOM    515  H01 LYS A  60      11.738   1.294  -3.730  1.00  0.41           H  
516
-ATOM    516  N   GLN A  61      12.860  -0.228  -5.655  1.00  0.51           N  
517
-ATOM    517  CA  GLN A  61      13.963  -1.020  -6.264  1.00  0.62           C  
518
-ATOM    518  C   GLN A  61      14.010  -2.425  -5.651  1.00  0.60           C  
519
-ATOM    519  O   GLN A  61      13.841  -3.416  -6.332  1.00  0.66           O  
520
-ATOM    520  CB  GLN A  61      15.297  -0.315  -6.006  1.00  0.73           C  
521
-ATOM    521  CG  GLN A  61      15.326   1.021  -6.751  1.00  1.14           C  
522
-ATOM    522  CD  GLN A  61      16.704   1.221  -7.385  1.00  1.66           C  
523
-ATOM    523  NE2 GLN A  61      17.024   2.390  -7.868  1.00  2.39           N  
524
-ATOM    524  OE1 GLN A  61      17.499   0.303  -7.440  1.00  2.16           O  
525
-ATOM    525  H01 GLN A  61      13.075   0.538  -5.033  1.00  0.51           H  
526
-ATOM    526  N   LEU A  62      14.264  -2.497  -4.372  1.00  0.64           N  
527
-ATOM    527  CA  LEU A  62      14.358  -3.820  -3.661  1.00  0.71           C  
528
-ATOM    528  C   LEU A  62      13.391  -4.833  -4.276  1.00  0.67           C  
529
-ATOM    529  O   LEU A  62      13.653  -6.019  -4.302  1.00  0.94           O  
530
-ATOM    530  CB  LEU A  62      13.995  -3.678  -2.170  1.00  0.78           C  
531
-ATOM    531  CG  LEU A  62      13.609  -2.241  -1.817  1.00  0.78           C  
532
-ATOM    532  CD1 LEU A  62      12.330  -1.844  -2.561  1.00  0.66           C  
533
-ATOM    533  CD2 LEU A  62      13.367  -2.146  -0.310  1.00  0.94           C  
534
-ATOM    534  H01 LEU A  62      14.401  -1.645  -3.848  1.00  0.64           H  
535
-ATOM    535  N   GLU A  64      11.921  -4.721  -7.629  1.00  0.95           N  
536
-ATOM    536  CA  GLU A  64      11.731  -4.227  -9.035  1.00  1.21           C  
537
-ATOM    537  C   GLU A  64      10.247  -4.117  -9.389  1.00  1.18           C  
538
-ATOM    538  O   GLU A  64       9.570  -5.108  -9.578  1.00  1.53           O  
539
-ATOM    539  CB  GLU A  64      12.403  -5.214  -9.993  1.00  1.55           C  
540
-ATOM    540  CG  GLU A  64      12.903  -4.472 -11.231  1.00  1.91           C  
541
-ATOM    541  CD  GLU A  64      14.052  -5.257 -11.865  1.00  2.44           C  
542
-ATOM    542  OE1 GLU A  64      14.291  -6.373 -11.432  1.00  3.09           O  
543
-ATOM    543  OE2 GLU A  64      14.675  -4.730 -12.771  1.00  2.79           O1-
544
-ATOM    544  H01 GLU A  64      11.033  -4.719  -7.148  1.00  0.95           H  
545
-ATOM    545  H02 GLU A  64      12.291  -5.660  -7.649  1.00  0.95           H  
546
-ATOM    546  N   ASN A  65       9.732  -2.920  -9.470  1.00  1.70           N  
547
-ATOM    547  CA  ASN A  65       8.289  -2.761  -9.802  1.00  1.68           C  
548
-ATOM    548  C   ASN A  65       7.456  -3.157  -8.582  1.00  0.85           C  
549
-ATOM    549  O   ASN A  65       6.375  -3.697  -8.706  1.00  1.09           O  
550
-ATOM    550  CB  ASN A  65       7.944  -3.685 -10.974  1.00  2.27           C  
551
-ATOM    551  CG  ASN A  65       6.828  -3.063 -11.814  1.00  2.89           C  
552
-ATOM    552  ND2 ASN A  65       5.844  -3.815 -12.224  1.00  3.66           N  
553
-ATOM    553  OD1 ASN A  65       6.854  -1.884 -12.103  1.00  3.24           O  
554
-ATOM    554  H03 ASN A  65      10.309  -2.107  -9.308  1.00  1.70           H  
555
-ATOM    555  N   GLY A  66       7.968  -2.928  -7.401  1.00  0.56           N  
556
-ATOM    556  CA  GLY A  66       7.225  -3.330  -6.177  1.00  1.20           C  
557
-ATOM    557  C   GLY A  66       6.279  -2.227  -5.680  1.00  0.91           C  
558
-ATOM    558  O   GLY A  66       5.073  -2.381  -5.677  1.00  1.26           O  
559
-ATOM    559  H01 GLY A  66       8.869  -2.478  -7.320  1.00  0.56           H  
560
-ATOM    560  N   ALA A  67       6.826  -1.155  -5.185  1.00  0.39           N  
561
-ATOM    561  CA  ALA A  67       5.996  -0.071  -4.590  1.00  0.46           C  
562
-ATOM    562  C   ALA A  67       5.313   0.846  -5.615  1.00  0.34           C  
563
-ATOM    563  O   ALA A  67       4.352   1.513  -5.286  1.00  0.53           O  
564
-ATOM    564  CB  ALA A  67       6.909   0.777  -3.713  1.00  0.64           C  
565
-ATOM    565  H01 ALA A  67       7.831  -1.056  -5.205  1.00  0.39           H  
566
-ATOM    566  N   GLU A  68       5.778   0.935  -6.823  1.00  0.27           N  
567
-ATOM    567  CA  GLU A  68       5.129   1.851  -7.769  1.00  0.38           C  
568
-ATOM    568  C   GLU A  68       3.751   1.292  -8.176  1.00  0.39           C  
569
-ATOM    569  O   GLU A  68       2.884   2.021  -8.617  1.00  0.49           O  
570
-ATOM    570  CB  GLU A  68       6.069   2.020  -8.971  1.00  0.51           C  
571
-ATOM    571  CG  GLU A  68       5.274   2.020 -10.258  1.00  1.38           C  
572
-ATOM    572  CD  GLU A  68       6.148   2.521 -11.410  1.00  1.57           C  
573
-ATOM    573  OE1 GLU A  68       6.989   3.370 -11.165  1.00  1.83           O  
574
-ATOM    574  OE2 GLU A  68       5.961   2.047 -12.518  1.00  2.27           O1-
575
-ATOM    575  H01 GLU A  68       6.574   0.383  -7.108  1.00  0.27           H  
576
-ATOM    576  N   SER A  69       3.544   0.011  -8.034  1.00  0.39           N  
577
-ATOM    577  CA  SER A  69       2.227  -0.585  -8.417  1.00  0.47           C  
578
-ATOM    578  C   SER A  69       1.196  -0.382  -7.297  1.00  0.37           C  
579
-ATOM    579  O   SER A  69       0.120   0.157  -7.510  1.00  0.35           O  
580
-ATOM    580  CB  SER A  69       2.405  -2.082  -8.669  1.00  0.58           C  
581
-ATOM    581  OG  SER A  69       2.127  -2.366 -10.033  1.00  0.90           O  
582
-ATOM    582  H01 SER A  69       4.275  -0.579  -7.664  1.00  0.39           H  
583
-ATOM    583  N   VAL A  70       1.509  -0.818  -6.106  1.00  0.34           N  
584
-ATOM    584  CA  VAL A  70       0.544  -0.662  -4.984  1.00  0.27           C  
585
-ATOM    585  C   VAL A  70       0.107   0.793  -4.912  1.00  0.20           C  
586
-ATOM    586  O   VAL A  70      -1.057   1.098  -4.748  1.00  0.20           O  
587
-ATOM    587  CB  VAL A  70       1.215  -1.063  -3.671  1.00  0.31           C  
588
-ATOM    588  CG1 VAL A  70       0.288  -0.737  -2.499  1.00  0.29           C  
589
-ATOM    589  CG2 VAL A  70       1.504  -2.565  -3.687  1.00  0.41           C  
590
-ATOM    590  H01 VAL A  70       2.403  -1.260  -5.947  1.00  0.34           H  
591
-ATOM    591  N   LEU A  71       1.033   1.696  -5.048  1.00  0.24           N  
592
-ATOM    592  CA  LEU A  71       0.663   3.134  -5.002  1.00  0.23           C  
593
-ATOM    593  C   LEU A  71      -0.340   3.411  -6.113  1.00  0.23           C  
594
-ATOM    594  O   LEU A  71      -1.335   4.061  -5.909  1.00  0.23           O  
595
-ATOM    595  CB  LEU A  71       1.897   3.996  -5.229  1.00  0.30           C  
596
-ATOM    596  CG  LEU A  71       1.476   5.464  -5.305  1.00  0.35           C  
597
-ATOM    597  CD1 LEU A  71       1.177   5.986  -3.899  1.00  0.36           C  
598
-ATOM    598  CD2 LEU A  71       2.605   6.290  -5.924  1.00  0.43           C  
599
-ATOM    599  H01 LEU A  71       1.996   1.422  -5.184  1.00  0.24           H  
600
-ATOM    600  N   GLN A  72      -0.083   2.914  -7.289  1.00  0.28           N  
601
-ATOM    601  CA  GLN A  72      -1.027   3.138  -8.419  1.00  0.30           C  
602
-ATOM    602  C   GLN A  72      -2.417   2.716  -7.977  1.00  0.25           C  
603
-ATOM    603  O   GLN A  72      -3.408   3.314  -8.334  1.00  0.25           O  
604
-ATOM    604  CB  GLN A  72      -0.583   2.279  -9.617  1.00  0.35           C  
605
-ATOM    605  CG  GLN A  72      -1.789   1.868 -10.473  1.00  1.18           C  
606
-ATOM    606  CD  GLN A  72      -1.304   1.317 -11.813  1.00  1.42           C  
607
-ATOM    607  NE2 GLN A  72      -1.144   0.029 -11.955  1.00  1.97           N  
608
-ATOM    608  OE1 GLN A  72      -1.069   2.064 -12.742  1.00  1.78           O  
609
-ATOM    609  H01 GLN A  72       0.759   2.375  -7.435  1.00  0.28           H  
610
-ATOM    610  N   VAL A  73      -2.487   1.666  -7.230  1.00  0.23           N  
611
-ATOM    611  CA  VAL A  73      -3.797   1.162  -6.774  1.00  0.20           C  
612
-ATOM    612  C   VAL A  73      -4.352   2.055  -5.661  1.00  0.16           C  
613
-ATOM    613  O   VAL A  73      -5.547   2.201  -5.514  1.00  0.16           O  
614
-ATOM    614  CB  VAL A  73      -3.590  -0.254  -6.268  1.00  0.21           C  
615
-ATOM    615  CG1 VAL A  73      -4.840  -0.752  -5.547  1.00  0.20           C  
616
-ATOM    616  CG2 VAL A  73      -3.258  -1.151  -7.468  1.00  0.26           C  
617
-ATOM    617  H01 VAL A  73      -1.641   1.187  -6.956  1.00  0.23           H  
618
-ATOM    618  N   ARG A  75      -3.859   5.334  -5.388  1.00  0.19           N  
619
-ATOM    619  CA  ARG A  75      -4.271   6.610  -6.018  1.00  0.23           C  
620
-ATOM    620  C   ARG A  75      -5.453   6.341  -6.929  1.00  0.24           C  
621
-ATOM    621  O   ARG A  75      -6.368   7.124  -7.030  1.00  0.33           O  
622
-ATOM    622  CB  ARG A  75      -3.119   7.150  -6.851  1.00  0.26           C  
623
-ATOM    623  CG  ARG A  75      -1.995   7.625  -5.930  1.00  0.54           C  
624
-ATOM    624  CD  ARG A  75      -1.790   9.130  -6.107  1.00  1.28           C  
625
-ATOM    625  NE  ARG A  75      -1.186   9.394  -7.445  1.00  1.38           N  
626
-ATOM    626  CZ  ARG A  75      -1.177  10.604  -7.930  1.00  1.76           C  
627
-ATOM    627  H01 ARG A  75      -4.590   5.011  -4.771  1.00  0.19           H  
628
-ATOM    628  H02 ARG A  75      -3.693   4.642  -6.105  1.00  0.19           H  
629
-ATOM    629  N   GLU A  76      -5.429   5.219  -7.581  1.00  0.22           N  
630
-ATOM    630  CA  GLU A  76      -6.544   4.838  -8.482  1.00  0.23           C  
631
-ATOM    631  C   GLU A  76      -7.787   4.692  -7.616  1.00  0.21           C  
632
-ATOM    632  O   GLU A  76      -8.839   5.219  -7.917  1.00  0.23           O  
633
-ATOM    633  CB  GLU A  76      -6.206   3.501  -9.129  1.00  0.24           C  
634
-ATOM    634  CG  GLU A  76      -5.555   3.723 -10.494  1.00  0.30           C  
635
-ATOM    635  CD  GLU A  76      -6.631   4.058 -11.527  1.00  0.89           C  
636
-ATOM    636  OE1 GLU A  76      -7.781   3.734 -11.282  1.00  1.65           O  
637
-ATOM    637  OE2 GLU A  76      -6.286   4.632 -12.547  1.00  1.48           O1-
638
-ATOM    638  H03 GLU A  76      -4.641   4.597  -7.473  1.00  0.22           H  
639
-ATOM    639  N   ALA A  77      -7.653   4.005  -6.512  1.00  0.18           N  
640
-ATOM    640  CA  ALA A  77      -8.796   3.857  -5.591  1.00  0.17           C  
641
-ATOM    641  C   ALA A  77      -9.143   5.259  -5.113  1.00  0.19           C  
642
-ATOM    642  O   ALA A  77     -10.294   5.632  -5.003  1.00  0.20           O  
643
-ATOM    643  CB  ALA A  77      -8.403   2.975  -4.403  1.00  0.17           C  
644
-ATOM    644  H01 ALA A  77      -6.766   3.575  -6.289  1.00  0.18           H  
645
-ATOM    645  N   LYS A  78      -8.133   6.059  -4.876  1.00  0.21           N  
646
-ATOM    646  CA  LYS A  78      -8.377   7.464  -4.462  1.00  0.24           C  
647
-ATOM    647  C   LYS A  78      -9.200   8.121  -5.560  1.00  0.28           C  
648
-ATOM    648  O   LYS A  78      -9.990   9.016  -5.336  1.00  0.32           O  
649
-ATOM    649  CB  LYS A  78      -7.038   8.187  -4.372  1.00  0.26           C  
650
-ATOM    650  CG  LYS A  78      -7.077   9.218  -3.247  1.00  0.32           C  
651
-ATOM    651  CD  LYS A  78      -7.173  10.619  -3.855  1.00  0.70           C  
652
-ATOM    652  CE  LYS A  78      -7.216  11.663  -2.738  1.00  0.99           C  
653
-ATOM    653  NZ  LYS A  78      -6.353  12.821  -3.109  1.00  1.50           N1+
654
-ATOM    654  H01 LYS A  78      -7.187   5.720  -4.975  1.00  0.21           H  
655
-ATOM    655  N   ALA A  79      -8.984   7.664  -6.756  1.00  0.28           N  
656
-ATOM    656  CA  ALA A  79      -9.690   8.204  -7.933  1.00  0.33           C  
657
-ATOM    657  C   ALA A  79     -11.110   7.645  -7.972  1.00  0.32           C  
658
-ATOM    658  O   ALA A  79     -12.027   8.262  -8.477  1.00  0.38           O  
659
-ATOM    659  CB  ALA A  79      -8.920   7.757  -9.173  1.00  0.35           C  
660
-ATOM    660  H01 ALA A  79      -8.314   6.919  -6.884  1.00  0.28           H  
661
-ATOM    661  N   GLU A  80     -11.285   6.472  -7.440  1.00  0.28           N  
662
-ATOM    662  CA  GLU A  80     -12.620   5.829  -7.425  1.00  0.29           C  
663
-ATOM    663  C   GLU A  80     -13.585   6.626  -6.544  1.00  0.37           C  
664
-ATOM    664  O   GLU A  80     -14.762   6.332  -6.476  1.00  0.68           O  
665
-ATOM    665  CB  GLU A  80     -12.466   4.417  -6.865  1.00  0.32           C  
666
-ATOM    666  CG  GLU A  80     -12.076   3.469  -7.995  1.00  0.45           C  
667
-ATOM    667  CD  GLU A  80     -13.336   2.876  -8.627  1.00  0.67           C  
668
-ATOM    668  OE1 GLU A  80     -13.927   3.543  -9.460  1.00  1.40           O  
669
-ATOM    669  OE2 GLU A  80     -13.688   1.764  -8.269  1.00  1.30           O1-
670
-ATOM    670  H01 GLU A  80     -10.498   5.991  -7.030  1.00  0.28           H  
671
-ATOM    671  N   GLY A  81     -13.098   7.621  -5.858  1.00  0.39           N  
672
-ATOM    672  CA  GLY A  81     -13.987   8.421  -4.973  1.00  0.45           C  
673
-ATOM    673  C   GLY A  81     -13.572   8.186  -3.522  1.00  0.39           C  
674
-ATOM    674  O   GLY A  81     -13.963   8.908  -2.626  1.00  0.45           O  
675
-ATOM    675  H01 GLY A  81     -12.117   7.849  -5.927  1.00  0.39           H  
676
-ATOM    676  N   CYS A  82     -12.776   7.179  -3.288  1.00  0.41           N  
677
-ATOM    677  CA  CYS A  82     -12.322   6.888  -1.905  1.00  0.38           C  
678
-ATOM    678  C   CYS A  82     -11.476   8.057  -1.395  1.00  0.38           C  
679
-ATOM    679  O   CYS A  82     -10.977   8.854  -2.164  1.00  0.49           O  
680
-ATOM    680  CB  CYS A  82     -11.480   5.614  -1.920  1.00  0.39           C  
681
-ATOM    681  SG  CYS A  82     -12.566   4.168  -1.820  1.00  0.63           S  
682
-ATOM    682  H01 CYS A  82     -12.467   6.595  -4.052  1.00  0.41           H  
683
-ATOM    683  N   ASP A  83     -11.316   8.173  -0.105  1.00  0.32           N  
684
-ATOM    684  CA  ASP A  83     -10.510   9.298   0.444  1.00  0.37           C  
685
-ATOM    685  C   ASP A  83      -9.188   8.769   1.009  1.00  0.36           C  
686
-ATOM    686  O   ASP A  83      -8.935   8.844   2.195  1.00  0.57           O  
687
-ATOM    687  CB  ASP A  83     -11.305   9.984   1.553  1.00  0.42           C  
688
-ATOM    688  CG  ASP A  83     -10.709  11.364   1.834  1.00  0.53           C  
689
-ATOM    689  OD1 ASP A  83      -9.782  11.437   2.624  1.00  1.11           O  
690
-ATOM    690  OD2 ASP A  83     -11.191  12.324   1.255  1.00  1.30           O1-
691
-ATOM    691  H01 ASP A  83     -11.738   7.501   0.520  1.00  0.32           H  
692
-ATOM    692  N   ILE A  84      -8.339   8.244   0.168  1.00  0.33           N  
693
-ATOM    693  CA  ILE A  84      -7.028   7.720   0.652  1.00  0.31           C  
694
-ATOM    694  C   ILE A  84      -5.965   8.818   0.503  1.00  0.34           C  
695
-ATOM    695  O   ILE A  84      -5.289   8.905  -0.503  1.00  0.67           O  
696
-ATOM    696  CB  ILE A  84      -6.622   6.513  -0.191  1.00  0.30           C  
697
-ATOM    697  CG1 ILE A  84      -7.546   5.345   0.117  1.00  0.50           C  
698
-ATOM    698  CG2 ILE A  84      -5.182   6.114   0.131  1.00  0.28           C  
699
-ATOM    699  CD1 ILE A  84      -8.049   4.762  -1.198  1.00  0.34           C  
700
-ATOM    700  H01 ILE A  84      -8.570   8.192  -0.814  1.00  0.33           H  
701
-ATOM    701  N   ILE A  86      -3.051  10.211  -0.200  1.00  0.41           N  
702
-ATOM    702  CA  ILE A  86      -1.727   9.654  -0.602  1.00  0.40           C  
703
-ATOM    703  C   ILE A  86      -0.610  10.583  -0.118  1.00  0.44           C  
704
-ATOM    704  O   ILE A  86      -0.489  11.706  -0.564  1.00  0.59           O  
705
-ATOM    705  CB  ILE A  86      -1.665   9.540  -2.126  1.00  0.38           C  
706
-ATOM    706  CG1 ILE A  86      -2.821   8.668  -2.620  1.00  0.74           C  
707
-ATOM    707  CG2 ILE A  86      -0.331   8.915  -2.540  1.00  0.93           C  
708
-ATOM    708  CD1 ILE A  86      -2.613   7.223  -2.166  1.00  0.32           C  
709
-ATOM    709  H01 ILE A  86      -2.989  10.585   0.736  1.00  0.41           H  
710
-ATOM    710  H02 ILE A  86      -3.316  10.946  -0.840  1.00  0.41           H  
711
-ATOM    711  N   ILE A  87       0.212  10.123   0.786  1.00  0.39           N  
712
-ATOM    712  CA  ILE A  87       1.322  10.982   1.287  1.00  0.44           C  
713
-ATOM    713  C   ILE A  87       2.659  10.368   0.860  1.00  0.44           C  
714
-ATOM    714  O   ILE A  87       3.132   9.413   1.442  1.00  0.55           O  
715
-ATOM    715  CB  ILE A  87       1.247  11.073   2.813  1.00  0.46           C  
716
-ATOM    716  CG1 ILE A  87       0.091  11.995   3.208  1.00  0.57           C  
717
-ATOM    717  CG2 ILE A  87       2.556  11.640   3.362  1.00  0.55           C  
718
-ATOM    718  CD1 ILE A  87      -0.237  11.800   4.689  1.00  0.61           C  
719
-ATOM    719  H03 ILE A  87       0.096   9.186   1.145  1.00  0.39           H  
720
-ATOM    720  N   LEU A  88       3.259  10.902  -0.170  1.00  0.50           N  
721
-ATOM    721  CA  LEU A  88       4.552  10.348  -0.662  1.00  0.52           C  
722
-ATOM    722  C   LEU A  88       5.728  11.146  -0.093  1.00  0.56           C  
723
-ATOM    723  O   LEU A  88       5.984  12.263  -0.495  1.00  0.80           O  
724
-ATOM    724  CB  LEU A  88       4.558  10.413  -2.173  1.00  0.59           C  
725
-ATOM    725  CG  LEU A  88       3.653   9.297  -2.669  1.00  0.82           C  
726
-ATOM    726  CD1 LEU A  88       2.691   9.851  -3.697  1.00  0.94           C  
727
-ATOM    727  CD2 LEU A  88       4.496   8.193  -3.286  1.00  1.57           C  
728
-ATOM    728  H01 LEU A  88       2.844  11.696  -0.636  1.00  0.50           H  
729
-ATOM    729  N   SER A  89       6.445  10.581   0.841  1.00  0.55           N  
730
-ATOM    730  CA  SER A  89       7.604  11.308   1.435  1.00  0.62           C  
731
-ATOM    731  C   SER A  89       8.908  10.659   0.968  1.00  0.85           C  
732
-ATOM    732  O   SER A  89       8.935   9.445   0.852  1.00  1.41           O  
733
-ATOM    733  CB  SER A  89       7.520  11.241   2.961  1.00  0.87           C  
734
-ATOM    734  OG  SER A  89       7.246  12.538   3.473  1.00  1.64           O  
735
-ATOM    735  OXT SER A  89       9.859  11.388   0.735  1.00  1.52           O1-
736
-ATOM    736  H01 SER A  89       6.215   9.651   1.161  1.00  0.55           H  
737
-TER   
738
-END

+ 0 - 810
data/old2.pdb View File

@@ -1,810 +0,0 @@
1
-ATOM      1  N   LYS A   1      -8.655   5.770   8.371  1.00  1.40           N  
2
-ATOM      2  CA  LYS A   1      -7.542   5.187   9.163  1.00  0.52           C  
3
-ATOM      3  C   LYS A   1      -6.210   5.619   8.561  1.00  0.39           C  
4
-ATOM      4  O   LYS A   1      -6.156   6.468   7.693  1.00  0.33           O  
5
-ATOM      5  CB  LYS A   1      -7.641   3.666   9.159  1.00  1.53           C  
6
-ATOM      6  CG  LYS A   1      -7.750   3.179  10.602  1.00  2.38           C  
7
-ATOM      7  CD  LYS A   1      -9.158   3.466  11.126  1.00  3.11           C  
8
-ATOM      8  CE  LYS A   1      -9.145   4.744  11.965  1.00  3.58           C  
9
-ATOM      9  NZ  LYS A   1      -9.497   4.416  13.375  1.00  4.21           N1+
10
-ATOM     10  H01 LYS A   1      -8.337   6.612   7.912  1.00  1.40           H  
11
-ATOM     11  H02 LYS A   1      -8.961   5.103   7.677  1.00  1.40           H  
12
-ATOM     12  N   LYS A   2      -5.128   5.066   9.028  1.00  0.51           N  
13
-ATOM     13  CA  LYS A   2      -3.813   5.485   8.490  1.00  0.44           C  
14
-ATOM     14  C   LYS A   2      -2.931   4.277   8.172  1.00  0.41           C  
15
-ATOM     15  O   LYS A   2      -3.040   3.218   8.757  1.00  0.58           O  
16
-ATOM     16  CB  LYS A   2      -3.138   6.383   9.534  1.00  0.63           C  
17
-ATOM     17  CG  LYS A   2      -1.624   6.134   9.604  1.00  1.04           C  
18
-ATOM     18  CD  LYS A   2      -0.967   7.224  10.453  1.00  0.93           C  
19
-ATOM     19  CE  LYS A   2       0.116   7.929   9.634  1.00  0.63           C  
20
-ATOM     20  NZ  LYS A   2       1.057   8.630  10.551  1.00  1.43           N1+
21
-ATOM     21  H03 LYS A   2      -5.184   4.360   9.748  1.00  0.51           H  
22
-ATOM     22  N   ALA A   3      -2.040   4.474   7.250  1.00  0.27           N  
23
-ATOM     23  CA  ALA A   3      -1.086   3.403   6.848  1.00  0.30           C  
24
-ATOM     24  C   ALA A   3       0.316   4.013   6.751  1.00  0.30           C  
25
-ATOM     25  O   ALA A   3       0.469   5.207   6.586  1.00  0.54           O  
26
-ATOM     26  CB  ALA A   3      -1.491   2.834   5.486  1.00  0.34           C  
27
-ATOM     27  H01 ALA A   3      -1.992   5.374   6.794  1.00  0.27           H  
28
-ATOM     28  N   VAL A   4       1.342   3.214   6.860  1.00  0.30           N  
29
-ATOM     29  CA  VAL A   4       2.725   3.769   6.780  1.00  0.27           C  
30
-ATOM     30  C   VAL A   4       3.643   2.773   6.074  1.00  0.26           C  
31
-ATOM     31  O   VAL A   4       3.842   1.667   6.535  1.00  0.33           O  
32
-ATOM     32  CB  VAL A   4       3.250   4.021   8.194  1.00  0.30           C  
33
-ATOM     33  CG1 VAL A   4       4.617   4.709   8.122  1.00  0.35           C  
34
-ATOM     34  CG2 VAL A   4       2.262   4.915   8.946  1.00  0.35           C  
35
-ATOM     35  H01 VAL A   4       1.201   2.224   6.998  1.00  0.30           H  
36
-ATOM     36  N   ILE A   5       4.210   3.153   4.961  1.00  0.23           N  
37
-ATOM     37  CA  ILE A   5       5.117   2.213   4.245  1.00  0.23           C  
38
-ATOM     38  C   ILE A   5       6.570   2.567   4.552  1.00  0.25           C  
39
-ATOM     39  O   ILE A   5       7.176   3.388   3.893  1.00  0.27           O  
40
-ATOM     40  CB  ILE A   5       4.879   2.300   2.742  1.00  0.23           C  
41
-ATOM     41  CG1 ILE A   5       3.360   2.231   2.478  1.00  0.23           C  
42
-ATOM     42  CG2 ILE A   5       5.620   1.142   2.061  1.00  0.24           C  
43
-ATOM     43  CD1 ILE A   5       3.034   1.246   1.346  1.00  0.22           C  
44
-ATOM     44  H01 ILE A   5       4.035   4.076   4.589  1.00  0.23           H  
45
-ATOM     45  N   ASN A   6       7.134   1.947   5.547  1.00  0.27           N  
46
-ATOM     46  CA  ASN A   6       8.545   2.232   5.905  1.00  0.31           C  
47
-ATOM     47  C   ASN A   6       9.466   1.399   5.009  1.00  0.31           C  
48
-ATOM     48  O   ASN A   6       9.611   0.207   5.189  1.00  0.35           O  
49
-ATOM     49  CB  ASN A   6       8.759   1.859   7.370  1.00  0.37           C  
50
-ATOM     50  CG  ASN A   6       8.067   2.890   8.264  1.00  0.65           C  
51
-ATOM     51  ND2 ASN A   6       8.054   2.711   9.557  1.00  1.13           N  
52
-ATOM     52  OD1 ASN A   6       7.534   3.869   7.782  1.00  1.48           O  
53
-ATOM     53  H01 ASN A   6       6.608   1.268   6.079  1.00  0.27           H  
54
-ATOM     54  N   GLY A   7      10.078   2.017   4.035  1.00  0.33           N  
55
-ATOM     55  CA  GLY A   7      10.976   1.261   3.114  1.00  0.36           C  
56
-ATOM     56  C   GLY A   7      12.182   0.718   3.879  1.00  0.35           C  
57
-ATOM     57  O   GLY A   7      12.583  -0.414   3.694  1.00  0.46           O  
58
-ATOM     58  H01 GLY A   7       9.943   3.009   3.905  1.00  0.33           H  
59
-ATOM     59  N   GLU A   8      12.767   1.509   4.735  1.00  0.38           N  
60
-ATOM     60  CA  GLU A   8      13.946   1.022   5.505  1.00  0.43           C  
61
-ATOM     61  C   GLU A   8      13.659  -0.390   6.019  1.00  0.39           C  
62
-ATOM     62  O   GLU A   8      14.559  -1.170   6.260  1.00  0.45           O  
63
-ATOM     63  CB  GLU A   8      14.207   1.950   6.696  1.00  0.53           C  
64
-ATOM     64  CG  GLU A   8      14.064   3.409   6.256  1.00  1.39           C  
65
-ATOM     65  CD  GLU A   8      14.660   4.324   7.328  1.00  1.74           C  
66
-ATOM     66  OE1 GLU A   8      14.225   4.232   8.464  1.00  2.30           O  
67
-ATOM     67  OE2 GLU A   8      15.540   5.100   6.994  1.00  2.19           O1-
68
-ATOM     68  H01 GLU A   8      12.422   2.448   4.875  1.00  0.38           H  
69
-ATOM     69  N   GLN A   9      12.408  -0.720   6.195  1.00  0.35           N  
70
-ATOM     70  CA  GLN A   9      12.051  -2.069   6.699  1.00  0.38           C  
71
-ATOM     71  C   GLN A   9      11.745  -3.001   5.523  1.00  0.35           C  
72
-ATOM     72  O   GLN A   9      12.213  -4.121   5.468  1.00  0.40           O  
73
-ATOM     73  CB  GLN A   9      10.811  -1.937   7.578  1.00  0.43           C  
74
-ATOM     74  CG  GLN A   9      11.027  -0.819   8.600  1.00  0.50           C  
75
-ATOM     75  CD  GLN A   9      11.790  -1.365   9.805  1.00  1.06           C  
76
-ATOM     76  NE2 GLN A   9      11.151  -2.059  10.705  1.00  1.49           N  
77
-ATOM     77  OE1 GLN A   9      12.979  -1.155   9.931  1.00  1.97           O  
78
-ATOM     78  H01 GLN A   9      11.679  -0.053   5.987  1.00  0.35           H  
79
-ATOM     79  N   ILE A  10      10.952  -2.550   4.591  1.00  0.32           N  
80
-ATOM     80  CA  ILE A  10      10.597  -3.408   3.424  1.00  0.34           C  
81
-ATOM     81  C   ILE A  10      11.825  -4.171   2.934  1.00  0.31           C  
82
-ATOM     82  O   ILE A  10      12.893  -3.617   2.765  1.00  0.35           O  
83
-ATOM     83  CB  ILE A  10      10.059  -2.546   2.281  1.00  0.37           C  
84
-ATOM     84  CG1 ILE A  10       8.683  -2.005   2.655  1.00  0.51           C  
85
-ATOM     85  CG2 ILE A  10       9.933  -3.402   1.018  1.00  0.35           C  
86
-ATOM     86  CD1 ILE A  10       7.689  -3.158   2.715  1.00  0.78           C  
87
-ATOM     87  H01 ILE A  10      10.576  -1.615   4.660  1.00  0.32           H  
88
-ATOM     88  N   ARG A  11      11.668  -5.440   2.692  1.00  0.33           N  
89
-ATOM     89  CA  ARG A  11      12.794  -6.261   2.200  1.00  0.37           C  
90
-ATOM     90  C   ARG A  11      12.423  -6.834   0.830  1.00  0.39           C  
91
-ATOM     91  O   ARG A  11      13.251  -7.368   0.120  1.00  0.48           O  
92
-ATOM     92  CB  ARG A  11      13.035  -7.400   3.184  1.00  0.50           C  
93
-ATOM     93  CG  ARG A  11      13.677  -6.844   4.458  1.00  0.57           C  
94
-ATOM     94  CD  ARG A  11      15.105  -7.376   4.589  1.00  1.27           C  
95
-ATOM     95  NE  ARG A  11      15.489  -7.404   6.030  1.00  1.87           N  
96
-ATOM     96  CZ  ARG A  11      16.544  -8.065   6.417  1.00  2.53           C  
97
-ATOM     97  NH1 ARG A  11      16.881  -9.170   5.815  1.00  3.26           N1+
98
-ATOM     98  NH2 ARG A  11      17.261  -7.620   7.412  1.00  2.99           N  
99
-ATOM     99  H01 ARG A  11      10.766  -5.869   2.842  1.00  0.33           H  
100
-ATOM    100  N   SER A  12      11.174  -6.725   0.458  1.00  0.37           N  
101
-ATOM    101  CA  SER A  12      10.732  -7.258  -0.860  1.00  0.45           C  
102
-ATOM    102  C   SER A  12       9.270  -6.869  -1.096  1.00  0.42           C  
103
-ATOM    103  O   SER A  12       8.619  -6.289  -0.242  1.00  0.37           O  
104
-ATOM    104  CB  SER A  12      10.862  -8.781  -0.865  1.00  0.56           C  
105
-ATOM    105  OG  SER A  12      11.282  -9.221   0.419  1.00  1.44           O  
106
-ATOM    106  H01 SER A  12      10.506  -6.277   1.068  1.00  0.37           H  
107
-ATOM    107  N   ILE A  13       8.741  -7.185  -2.245  1.00  0.47           N  
108
-ATOM    108  CA  ILE A  13       7.324  -6.831  -2.520  1.00  0.46           C  
109
-ATOM    109  C   ILE A  13       6.445  -7.446  -1.435  1.00  0.41           C  
110
-ATOM    110  O   ILE A  13       5.579  -6.799  -0.887  1.00  0.36           O  
111
-ATOM    111  CB  ILE A  13       6.908  -7.370  -3.892  1.00  0.56           C  
112
-ATOM    112  CG1 ILE A  13       5.570  -6.749  -4.313  1.00  0.63           C  
113
-ATOM    113  CG2 ILE A  13       6.753  -8.888  -3.812  1.00  0.64           C  
114
-ATOM    114  CD1 ILE A  13       5.564  -5.246  -4.010  1.00  0.57           C  
115
-ATOM    115  H01 ILE A  13       9.290  -7.667  -2.943  1.00  0.47           H  
116
-ATOM    116  N   SER A  14       6.669  -8.690  -1.109  1.00  0.46           N  
117
-ATOM    117  CA  SER A  14       5.851  -9.332  -0.047  1.00  0.44           C  
118
-ATOM    118  C   SER A  14       5.859  -8.424   1.179  1.00  0.37           C  
119
-ATOM    119  O   SER A  14       4.837  -8.162   1.781  1.00  0.35           O  
120
-ATOM    120  CB  SER A  14       6.453 -10.689   0.312  1.00  0.50           C  
121
-ATOM    121  OG  SER A  14       5.481 -11.469   0.996  1.00  1.07           O  
122
-ATOM    122  H01 SER A  14       7.395  -9.214  -1.576  1.00  0.46           H  
123
-ATOM    123  N   ASP A  15       7.009  -7.928   1.541  1.00  0.34           N  
124
-ATOM    124  CA  ASP A  15       7.097  -7.021   2.709  1.00  0.30           C  
125
-ATOM    125  C   ASP A  15       6.187  -5.819   2.475  1.00  0.24           C  
126
-ATOM    126  O   ASP A  15       5.470  -5.386   3.353  1.00  0.23           O  
127
-ATOM    127  CB  ASP A  15       8.536  -6.538   2.871  1.00  0.30           C  
128
-ATOM    128  CG  ASP A  15       9.056  -6.939   4.254  1.00  0.33           C  
129
-ATOM    129  OD1 ASP A  15       8.483  -7.843   4.840  1.00  1.17           O  
130
-ATOM    130  OD2 ASP A  15      10.015  -6.335   4.705  1.00  1.08           O1-
131
-ATOM    131  H01 ASP A  15       7.844  -8.163   1.023  1.00  0.34           H  
132
-ATOM    132  N   LEU A  16       6.211  -5.283   1.288  1.00  0.25           N  
133
-ATOM    133  CA  LEU A  16       5.347  -4.111   0.980  1.00  0.23           C  
134
-ATOM    134  C   LEU A  16       3.898  -4.464   1.298  1.00  0.22           C  
135
-ATOM    135  O   LEU A  16       3.233  -3.804   2.073  1.00  0.21           O  
136
-ATOM    136  CB  LEU A  16       5.470  -3.779  -0.505  1.00  0.28           C  
137
-ATOM    137  CG  LEU A  16       4.802  -2.436  -0.784  1.00  0.31           C  
138
-ATOM    138  CD1 LEU A  16       5.341  -1.386   0.188  1.00  0.31           C  
139
-ATOM    139  CD2 LEU A  16       5.110  -2.013  -2.219  1.00  0.39           C  
140
-ATOM    140  H01 LEU A  16       6.817  -5.664   0.575  1.00  0.25           H  
141
-ATOM    141  N   HIS A  17       3.413  -5.509   0.701  1.00  0.22           N  
142
-ATOM    142  CA  HIS A  17       2.018  -5.941   0.944  1.00  0.22           C  
143
-ATOM    143  C   HIS A  17       1.874  -6.363   2.405  1.00  0.19           C  
144
-ATOM    144  O   HIS A  17       0.786  -6.432   2.941  1.00  0.19           O  
145
-ATOM    145  CB  HIS A  17       1.715  -7.120   0.024  1.00  0.26           C  
146
-ATOM    146  CG  HIS A  17       1.994  -6.716  -1.397  1.00  0.32           C  
147
-ATOM    147  CD2 HIS A  17       2.895  -7.181  -2.324  1.00  0.40           C  
148
-ATOM    148  ND1 HIS A  17       1.294  -5.699  -2.026  1.00  0.38           N  
149
-ATOM    149  CE1 HIS A  17       1.779  -5.586  -3.276  1.00  0.44           C  
150
-ATOM    150  NE2 HIS A  17       2.756  -6.465  -3.510  1.00  0.45           N  
151
-ATOM    151  H01 HIS A  17       3.994  -6.034   0.063  1.00  0.22           H  
152
-ATOM    152  N   GLN A  18       2.969  -6.639   3.055  1.00  0.19           N  
153
-ATOM    153  CA  GLN A  18       2.905  -7.047   4.475  1.00  0.19           C  
154
-ATOM    154  C   GLN A  18       2.501  -5.844   5.322  1.00  0.17           C  
155
-ATOM    155  O   GLN A  18       1.541  -5.888   6.067  1.00  0.18           O  
156
-ATOM    156  CB  GLN A  18       4.275  -7.553   4.927  1.00  0.21           C  
157
-ATOM    157  CG  GLN A  18       4.092  -8.654   5.975  1.00  0.55           C  
158
-ATOM    158  CD  GLN A  18       5.461  -9.139   6.452  1.00  1.31           C  
159
-ATOM    159  NE2 GLN A  18       5.626 -10.399   6.749  1.00  2.02           N  
160
-ATOM    160  OE1 GLN A  18       6.390  -8.363   6.557  1.00  2.11           O  
161
-ATOM    161  H01 GLN A  18       3.862  -6.574   2.589  1.00  0.19           H  
162
-ATOM    162  N   THR A  19       3.229  -4.764   5.217  1.00  0.17           N  
163
-ATOM    163  CA  THR A  19       2.882  -3.573   6.019  1.00  0.17           C  
164
-ATOM    164  C   THR A  19       1.519  -3.063   5.542  1.00  0.17           C  
165
-ATOM    165  O   THR A  19       0.682  -2.691   6.328  1.00  0.18           O  
166
-ATOM    166  CB  THR A  19       3.976  -2.492   5.860  1.00  0.20           C  
167
-ATOM    167  CG2 THR A  19       3.371  -1.165   5.396  1.00  0.21           C  
168
-ATOM    168  OG1 THR A  19       4.593  -2.276   7.121  1.00  0.22           O  
169
-ATOM    169  H01 THR A  19       4.023  -4.744   4.593  1.00  0.17           H  
170
-ATOM    170  N   LEU A  20       1.286  -3.056   4.258  1.00  0.16           N  
171
-ATOM    171  CA  LEU A  20      -0.022  -2.590   3.751  1.00  0.18           C  
172
-ATOM    172  C   LEU A  20      -1.104  -3.472   4.365  1.00  0.17           C  
173
-ATOM    173  O   LEU A  20      -2.183  -3.040   4.683  1.00  0.24           O  
174
-ATOM    174  CB  LEU A  20      -0.050  -2.738   2.232  1.00  0.19           C  
175
-ATOM    175  CG  LEU A  20       0.878  -1.705   1.588  1.00  0.20           C  
176
-ATOM    176  CD1 LEU A  20       0.822  -1.851   0.068  1.00  0.23           C  
177
-ATOM    177  CD2 LEU A  20       0.434  -0.292   1.981  1.00  0.21           C  
178
-ATOM    178  H01 LEU A  20       1.997  -3.368   3.612  1.00  0.16           H  
179
-ATOM    179  N   LYS A  21      -0.794  -4.716   4.530  1.00  0.16           N  
180
-ATOM    180  CA  LYS A  21      -1.760  -5.680   5.122  1.00  0.16           C  
181
-ATOM    181  C   LYS A  21      -2.011  -5.324   6.586  1.00  0.17           C  
182
-ATOM    182  O   LYS A  21      -3.123  -5.365   7.059  1.00  0.19           O  
183
-ATOM    183  CB  LYS A  21      -1.173  -7.088   5.035  1.00  0.17           C  
184
-ATOM    184  CG  LYS A  21      -2.174  -8.100   5.593  1.00  0.29           C  
185
-ATOM    185  CD  LYS A  21      -1.414  -9.229   6.292  1.00  0.68           C  
186
-ATOM    186  CE  LYS A  21      -2.407 -10.255   6.837  1.00  1.26           C  
187
-ATOM    187  NZ  LYS A  21      -1.733 -11.101   7.860  1.00  1.94           N1+
188
-ATOM    188  H01 LYS A  21       0.121  -5.040   4.252  1.00  0.16           H  
189
-ATOM    189  N   LYS A  22      -0.991  -4.980   7.317  1.00  0.18           N  
190
-ATOM    190  CA  LYS A  22      -1.204  -4.631   8.741  1.00  0.20           C  
191
-ATOM    191  C   LYS A  22      -2.006  -3.335   8.817  1.00  0.23           C  
192
-ATOM    192  O   LYS A  22      -3.074  -3.277   9.390  1.00  0.29           O  
193
-ATOM    193  CB  LYS A  22       0.142  -4.442   9.432  1.00  0.22           C  
194
-ATOM    194  CG  LYS A  22       0.148  -5.278  10.717  1.00  0.83           C  
195
-ATOM    195  CD  LYS A  22       1.553  -5.339  11.302  1.00  1.43           C  
196
-ATOM    196  CE  LYS A  22       1.494  -6.033  12.671  1.00  2.18           C  
197
-ATOM    197  NZ  LYS A  22       2.827  -6.602  13.001  1.00  2.84           N1+
198
-ATOM    198  H01 LYS A  22      -0.064  -4.951   6.918  1.00  0.18           H  
199
-ATOM    199  N   GLU A  23      -1.495  -2.303   8.219  1.00  0.22           N  
200
-ATOM    200  CA  GLU A  23      -2.195  -1.004   8.212  1.00  0.26           C  
201
-ATOM    201  C   GLU A  23      -3.621  -1.224   7.716  1.00  0.24           C  
202
-ATOM    202  O   GLU A  23      -4.587  -1.066   8.436  1.00  0.27           O  
203
-ATOM    203  CB  GLU A  23      -1.450  -0.080   7.250  1.00  0.29           C  
204
-ATOM    204  CG  GLU A  23      -0.006   0.098   7.725  1.00  0.35           C  
205
-ATOM    205  CD  GLU A  23       0.032   1.057   8.914  1.00  1.53           C  
206
-ATOM    206  OE1 GLU A  23      -1.026   1.364   9.438  1.00  2.29           O  
207
-ATOM    207  OE2 GLU A  23       1.120   1.471   9.280  1.00  2.27           O1-
208
-ATOM    208  H01 GLU A  23      -0.604  -2.390   7.751  1.00  0.22           H  
209
-ATOM    209  N   LEU A  24      -3.737  -1.599   6.480  1.00  0.23           N  
210
-ATOM    210  CA  LEU A  24      -5.066  -1.859   5.871  1.00  0.23           C  
211
-ATOM    211  C   LEU A  24      -5.767  -2.996   6.618  1.00  0.22           C  
212
-ATOM    212  O   LEU A  24      -6.953  -3.209   6.467  1.00  0.24           O  
213
-ATOM    213  CB  LEU A  24      -4.848  -2.277   4.418  1.00  0.21           C  
214
-ATOM    214  CG  LEU A  24      -4.150  -1.150   3.658  1.00  0.25           C  
215
-ATOM    215  CD1 LEU A  24      -3.120  -1.750   2.701  1.00  0.20           C  
216
-ATOM    216  CD2 LEU A  24      -5.184  -0.352   2.862  1.00  0.40           C  
217
-ATOM    217  H01 LEU A  24      -2.905  -1.717   5.919  1.00  0.23           H  
218
-ATOM    218  N   ALA A  25      -5.043  -3.736   7.416  1.00  0.21           N  
219
-ATOM    219  CA  ALA A  25      -5.667  -4.860   8.158  1.00  0.22           C  
220
-ATOM    220  C   ALA A  25      -6.369  -5.796   7.170  1.00  0.21           C  
221
-ATOM    221  O   ALA A  25      -7.501  -6.191   7.366  1.00  0.23           O  
222
-ATOM    222  CB  ALA A  25      -6.670  -4.292   9.152  1.00  0.26           C  
223
-ATOM    223  H01 ALA A  25      -4.058  -3.543   7.528  1.00  0.21           H  
224
-ATOM    224  N   LEU A  26      -5.693  -6.152   6.112  1.00  0.21           N  
225
-ATOM    225  CA  LEU A  26      -6.293  -7.062   5.095  1.00  0.24           C  
226
-ATOM    226  C   LEU A  26      -6.438  -8.468   5.690  1.00  0.28           C  
227
-ATOM    227  O   LEU A  26      -5.795  -8.792   6.669  1.00  0.30           O  
228
-ATOM    228  CB  LEU A  26      -5.371  -7.117   3.872  1.00  0.23           C  
229
-ATOM    229  CG  LEU A  26      -4.954  -5.697   3.483  1.00  0.21           C  
230
-ATOM    230  CD1 LEU A  26      -3.954  -5.751   2.337  1.00  0.26           C  
231
-ATOM    231  CD2 LEU A  26      -6.187  -4.909   3.043  1.00  0.23           C  
232
-ATOM    232  H01 LEU A  26      -4.753  -5.807   5.981  1.00  0.21           H  
233
-ATOM    233  N   PRO A  27      -7.280  -9.262   5.077  1.00  0.34           N  
234
-ATOM    234  CA  PRO A  27      -7.526 -10.643   5.529  1.00  0.41           C  
235
-ATOM    235  C   PRO A  27      -6.221 -11.438   5.555  1.00  0.39           C  
236
-ATOM    236  O   PRO A  27      -5.165 -10.932   5.233  1.00  0.31           O  
237
-ATOM    237  CB  PRO A  27      -8.489 -11.230   4.490  1.00  0.48           C  
238
-ATOM    238  CG  PRO A  27      -8.880 -10.091   3.514  1.00  0.48           C  
239
-ATOM    239  CD  PRO A  27      -8.054  -8.852   3.890  1.00  0.38           C  
240
-ATOM    240  N   GLU A  28      -6.289 -12.685   5.931  1.00  0.50           N  
241
-ATOM    241  CA  GLU A  28      -5.058 -13.519   5.972  1.00  0.53           C  
242
-ATOM    242  C   GLU A  28      -4.729 -13.997   4.558  1.00  0.49           C  
243
-ATOM    243  O   GLU A  28      -3.622 -14.407   4.273  1.00  0.51           O  
244
-ATOM    244  CB  GLU A  28      -5.295 -14.732   6.871  1.00  0.67           C  
245
-ATOM    245  CG  GLU A  28      -5.557 -14.268   8.305  1.00  1.14           C  
246
-ATOM    246  CD  GLU A  28      -5.237 -15.405   9.276  1.00  1.65           C  
247
-ATOM    247  OE1 GLU A  28      -4.380 -16.210   8.953  1.00  2.31           O  
248
-ATOM    248  OE2 GLU A  28      -5.856 -15.452  10.327  1.00  2.20           O1-
249
-ATOM    249  H01 GLU A  28      -7.178 -13.085   6.195  1.00  0.50           H  
250
-ATOM    250  N   TYR A  29      -5.686 -13.952   3.671  1.00  0.47           N  
251
-ATOM    251  CA  TYR A  29      -5.426 -14.409   2.279  1.00  0.44           C  
252
-ATOM    252  C   TYR A  29      -5.020 -13.218   1.409  1.00  0.37           C  
253
-ATOM    253  O   TYR A  29      -4.999 -13.312   0.198  1.00  0.38           O  
254
-ATOM    254  CB  TYR A  29      -6.686 -15.061   1.704  1.00  0.51           C  
255
-ATOM    255  CG  TYR A  29      -7.900 -14.250   2.087  1.00  0.66           C  
256
-ATOM    256  CD1 TYR A  29      -8.300 -13.171   1.290  1.00  1.29           C  
257
-ATOM    257  CD2 TYR A  29      -8.627 -14.579   3.237  1.00  1.53           C  
258
-ATOM    258  CE1 TYR A  29      -9.428 -12.421   1.643  1.00  1.43           C  
259
-ATOM    259  CE2 TYR A  29      -9.756 -13.829   3.590  1.00  1.75           C  
260
-ATOM    260  CZ  TYR A  29     -10.156 -12.750   2.793  1.00  1.24           C  
261
-ATOM    261  OH  TYR A  29     -11.268 -12.011   3.140  1.00  1.57           O  
262
-ATOM    262  H01 TYR A  29      -6.600 -13.608   3.929  1.00  0.47           H  
263
-ATOM    263  N   TYR A  30      -4.694 -12.103   2.017  1.00  0.32           N  
264
-ATOM    264  CA  TYR A  30      -4.275 -10.903   1.222  1.00  0.28           C  
265
-ATOM    265  C   TYR A  30      -3.419 -11.366   0.035  1.00  0.32           C  
266
-ATOM    266  O   TYR A  30      -2.281 -11.759   0.193  1.00  0.38           O  
267
-ATOM    267  CB  TYR A  30      -3.462  -9.958   2.121  1.00  0.29           C  
268
-ATOM    268  CG  TYR A  30      -3.006  -8.741   1.339  1.00  0.20           C  
269
-ATOM    269  CD1 TYR A  30      -3.750  -8.286   0.243  1.00  0.47           C  
270
-ATOM    270  CD2 TYR A  30      -1.832  -8.068   1.715  1.00  0.48           C  
271
-ATOM    271  CE1 TYR A  30      -3.319  -7.163  -0.477  1.00  0.49           C  
272
-ATOM    272  CE2 TYR A  30      -1.400  -6.943   0.995  1.00  0.49           C  
273
-ATOM    273  CZ  TYR A  30      -2.145  -6.493  -0.102  1.00  0.25           C  
274
-ATOM    274  OH  TYR A  30      -1.724  -5.388  -0.814  1.00  0.36           O  
275
-ATOM    275  H01 TYR A  30      -4.725 -12.052   3.025  1.00  0.32           H  
276
-ATOM    276  N   GLY A  31      -3.974 -11.339  -1.151  1.00  0.39           N  
277
-ATOM    277  CA  GLY A  31      -3.215 -11.796  -2.357  1.00  0.51           C  
278
-ATOM    278  C   GLY A  31      -2.004 -10.892  -2.611  1.00  0.58           C  
279
-ATOM    279  O   GLY A  31      -1.214 -11.146  -3.495  1.00  1.36           O  
280
-ATOM    280  H01 GLY A  31      -4.922 -11.007  -1.253  1.00  0.39           H  
281
-ATOM    281  N   GLU A  32      -1.870  -9.835  -1.853  1.00  0.56           N  
282
-ATOM    282  CA  GLU A  32      -0.726  -8.877  -2.011  1.00  0.54           C  
283
-ATOM    283  C   GLU A  32      -0.533  -8.420  -3.470  1.00  0.54           C  
284
-ATOM    284  O   GLU A  32       0.377  -7.671  -3.760  1.00  0.59           O  
285
-ATOM    285  CB  GLU A  32       0.582  -9.491  -1.474  1.00  0.66           C  
286
-ATOM    286  CG  GLU A  32       0.741 -10.947  -1.915  1.00  1.51           C  
287
-ATOM    287  CD  GLU A  32       2.052 -11.506  -1.358  1.00  1.87           C  
288
-ATOM    288  OE1 GLU A  32       3.044 -10.799  -1.410  1.00  2.36           O  
289
-ATOM    289  OE2 GLU A  32       2.040 -12.632  -0.890  1.00  2.37           O1-
290
-ATOM    290  H01 GLU A  32      -2.560  -9.657  -1.137  1.00  0.56           H  
291
-ATOM    291  N   ASN A  33      -1.373  -8.817  -4.389  1.00  0.51           N  
292
-ATOM    292  CA  ASN A  33      -1.203  -8.335  -5.792  1.00  0.53           C  
293
-ATOM    293  C   ASN A  33      -1.891  -6.977  -5.927  1.00  0.50           C  
294
-ATOM    294  O   ASN A  33      -2.423  -6.444  -4.974  1.00  0.56           O  
295
-ATOM    295  CB  ASN A  33      -1.811  -9.321  -6.806  1.00  0.54           C  
296
-ATOM    296  CG  ASN A  33      -2.420 -10.533  -6.096  1.00  0.62           C  
297
-ATOM    297  ND2 ASN A  33      -3.703 -10.559  -5.864  1.00  0.82           N  
298
-ATOM    298  OD1 ASN A  33      -1.721 -11.465  -5.752  1.00  1.57           O  
299
-ATOM    299  H01 ASN A  33      -2.129  -9.443  -4.153  1.00  0.51           H  
300
-ATOM    300  N   LEU A  34      -1.918  -6.429  -7.107  1.00  0.48           N  
301
-ATOM    301  CA  LEU A  34      -2.609  -5.125  -7.305  1.00  0.47           C  
302
-ATOM    302  C   LEU A  34      -4.108  -5.392  -7.331  1.00  0.40           C  
303
-ATOM    303  O   LEU A  34      -4.911  -4.621  -6.852  1.00  0.37           O  
304
-ATOM    304  CB  LEU A  34      -2.204  -4.539  -8.650  1.00  0.55           C  
305
-ATOM    305  CG  LEU A  34      -0.749  -4.072  -8.606  1.00  0.64           C  
306
-ATOM    306  CD1 LEU A  34      -0.358  -3.503  -9.971  1.00  0.82           C  
307
-ATOM    307  CD2 LEU A  34      -0.590  -2.986  -7.539  1.00  0.61           C  
308
-ATOM    308  H01 LEU A  34      -1.471  -6.888  -7.888  1.00  0.48           H  
309
-ATOM    309  N   ASP A  35      -4.469  -6.494  -7.911  1.00  0.39           N  
310
-ATOM    310  CA  ASP A  35      -5.897  -6.886  -8.018  1.00  0.36           C  
311
-ATOM    311  C   ASP A  35      -6.467  -7.173  -6.632  1.00  0.30           C  
312
-ATOM    312  O   ASP A  35      -7.614  -6.894  -6.351  1.00  0.28           O  
313
-ATOM    313  CB  ASP A  35      -5.975  -8.167  -8.833  1.00  0.38           C  
314
-ATOM    314  CG  ASP A  35      -5.683  -7.865 -10.303  1.00  0.43           C  
315
-ATOM    315  OD1 ASP A  35      -6.344  -7.000 -10.853  1.00  1.24           O  
316
-ATOM    316  OD2 ASP A  35      -4.803  -8.506 -10.856  1.00  1.06           O1-
317
-ATOM    317  H01 ASP A  35      -3.761  -7.101  -8.300  1.00  0.39           H  
318
-ATOM    318  N   ALA A  36      -5.676  -7.742  -5.769  1.00  0.29           N  
319
-ATOM    319  CA  ALA A  36      -6.180  -8.058  -4.401  1.00  0.25           C  
320
-ATOM    320  C   ALA A  36      -6.124  -6.799  -3.563  1.00  0.22           C  
321
-ATOM    321  O   ALA A  36      -7.111  -6.353  -3.016  1.00  0.22           O  
322
-ATOM    322  CB  ALA A  36      -5.310  -9.125  -3.749  1.00  0.29           C  
323
-ATOM    323  H01 ALA A  36      -4.725  -7.969  -6.024  1.00  0.29           H  
324
-ATOM    324  N   LEU A  37      -4.967  -6.217  -3.477  1.00  0.21           N  
325
-ATOM    325  CA  LEU A  37      -4.820  -4.966  -2.697  1.00  0.19           C  
326
-ATOM    326  C   LEU A  37      -5.987  -4.058  -3.064  1.00  0.16           C  
327
-ATOM    327  O   LEU A  37      -6.706  -3.539  -2.224  1.00  0.16           O  
328
-ATOM    328  CB  LEU A  37      -3.502  -4.299  -3.095  1.00  0.21           C  
329
-ATOM    329  CG  LEU A  37      -3.539  -2.815  -2.724  1.00  0.20           C  
330
-ATOM    330  CD1 LEU A  37      -3.557  -2.667  -1.201  1.00  0.22           C  
331
-ATOM    331  CD2 LEU A  37      -2.302  -2.115  -3.290  1.00  0.24           C  
332
-ATOM    332  H01 LEU A  37      -4.165  -6.618  -3.943  1.00  0.21           H  
333
-ATOM    333  N   TRP A  38      -6.173  -3.884  -4.333  1.00  0.17           N  
334
-ATOM    334  CA  TRP A  38      -7.277  -3.046  -4.821  1.00  0.16           C  
335
-ATOM    335  C   TRP A  38      -8.577  -3.613  -4.303  1.00  0.16           C  
336
-ATOM    336  O   TRP A  38      -9.345  -2.951  -3.643  1.00  0.16           O  
337
-ATOM    337  CB  TRP A  38      -7.315  -3.093  -6.341  1.00  0.18           C  
338
-ATOM    338  CG  TRP A  38      -8.456  -2.267  -6.801  1.00  0.18           C  
339
-ATOM    339  CD1 TRP A  38      -9.708  -2.718  -6.963  1.00  0.21           C  
340
-ATOM    340  CD2 TRP A  38      -8.476  -0.860  -7.128  1.00  0.18           C  
341
-ATOM    341  CE2 TRP A  38      -9.785  -0.502  -7.508  1.00  0.20           C  
342
-ATOM    342  CE3 TRP A  38      -7.487   0.125  -7.138  1.00  0.17           C  
343
-ATOM    343  NE1 TRP A  38     -10.508  -1.672  -7.389  1.00  0.23           N  
344
-ATOM    344  CZ2 TRP A  38     -10.099   0.802  -7.885  1.00  0.22           C  
345
-ATOM    345  CZ3 TRP A  38      -7.785   1.430  -7.507  1.00  0.19           C  
346
-ATOM    346  CH2 TRP A  38      -9.093   1.778  -7.885  1.00  0.20           C  
347
-ATOM    347  H01 TRP A  38      -5.553  -4.329  -4.995  1.00  0.17           H  
348
-ATOM    348  N   ASP A  39      -8.815  -4.850  -4.599  1.00  0.17           N  
349
-ATOM    349  CA  ASP A  39     -10.061  -5.500  -4.130  1.00  0.18           C  
350
-ATOM    350  C   ASP A  39     -10.283  -5.117  -2.672  1.00  0.18           C  
351
-ATOM    351  O   ASP A  39     -11.394  -5.091  -2.182  1.00  0.21           O  
352
-ATOM    352  CB  ASP A  39      -9.927  -7.017  -4.254  1.00  0.21           C  
353
-ATOM    353  CG  ASP A  39     -10.613  -7.488  -5.537  1.00  0.29           C  
354
-ATOM    354  OD1 ASP A  39     -10.045  -7.286  -6.598  1.00  1.13           O  
355
-ATOM    355  OD2 ASP A  39     -11.695  -8.044  -5.438  1.00  1.06           O1-
356
-ATOM    356  H01 ASP A  39      -8.150  -5.373  -5.151  1.00  0.17           H  
357
-ATOM    357  N   CYS A  40      -9.222  -4.807  -1.977  1.00  0.17           N  
358
-ATOM    358  CA  CYS A  40      -9.354  -4.412  -0.556  1.00  0.19           C  
359
-ATOM    359  C   CYS A  40      -9.797  -2.948  -0.466  1.00  0.19           C  
360
-ATOM    360  O   CYS A  40     -10.745  -2.623   0.218  1.00  0.23           O  
361
-ATOM    361  CB  CYS A  40      -8.001  -4.580   0.132  1.00  0.21           C  
362
-ATOM    362  SG  CYS A  40      -7.334  -6.221  -0.239  1.00  0.58           S  
363
-ATOM    363  H01 CYS A  40      -8.310  -4.837  -2.409  1.00  0.17           H  
364
-ATOM    364  N   LEU A  41      -9.117  -2.057  -1.142  1.00  0.17           N  
365
-ATOM    365  CA  LEU A  41      -9.497  -0.625  -1.076  1.00  0.18           C  
366
-ATOM    366  C   LEU A  41     -10.943  -0.424  -1.548  1.00  0.21           C  
367
-ATOM    367  O   LEU A  41     -11.729   0.247  -0.908  1.00  0.45           O  
368
-ATOM    368  CB  LEU A  41      -8.562   0.173  -1.981  1.00  0.17           C  
369
-ATOM    369  CG  LEU A  41      -7.117  -0.285  -1.776  1.00  0.19           C  
370
-ATOM    370  CD1 LEU A  41      -6.189   0.625  -2.567  1.00  0.18           C  
371
-ATOM    371  CD2 LEU A  41      -6.760  -0.219  -0.289  1.00  0.31           C  
372
-ATOM    372  H01 LEU A  41      -8.333  -2.345  -1.709  1.00  0.17           H  
373
-ATOM    373  N   THR A  42     -11.284  -0.971  -2.679  1.00  0.26           N  
374
-ATOM    374  CA  THR A  42     -12.650  -0.794  -3.226  1.00  0.28           C  
375
-ATOM    375  C   THR A  42     -13.665  -1.664  -2.479  1.00  0.32           C  
376
-ATOM    376  O   THR A  42     -14.826  -1.704  -2.836  1.00  0.55           O  
377
-ATOM    377  CB  THR A  42     -12.649  -1.174  -4.708  1.00  0.26           C  
378
-ATOM    378  CG2 THR A  42     -12.054  -0.026  -5.525  1.00  0.40           C  
379
-ATOM    379  OG1 THR A  42     -11.870  -2.347  -4.894  1.00  0.29           O  
380
-ATOM    380  H01 THR A  42     -10.610  -1.523  -3.190  1.00  0.26           H  
381
-ATOM    381  N   GLY A  43     -13.262  -2.363  -1.452  1.00  0.27           N  
382
-ATOM    382  CA  GLY A  43     -14.258  -3.210  -0.729  1.00  0.31           C  
383
-ATOM    383  C   GLY A  43     -13.627  -3.900   0.484  1.00  0.27           C  
384
-ATOM    384  O   GLY A  43     -13.610  -5.112   0.574  1.00  0.32           O  
385
-ATOM    385  H01 GLY A  43     -12.298  -2.332  -1.153  1.00  0.27           H  
386
-ATOM    386  N   TRP A  44     -13.125  -3.148   1.425  1.00  0.25           N  
387
-ATOM    387  CA  TRP A  44     -12.519  -3.775   2.630  1.00  0.23           C  
388
-ATOM    388  C   TRP A  44     -11.944  -2.689   3.540  1.00  0.23           C  
389
-ATOM    389  O   TRP A  44     -12.415  -2.466   4.637  1.00  0.27           O  
390
-ATOM    390  CB  TRP A  44     -11.402  -4.721   2.201  1.00  0.24           C  
391
-ATOM    391  CG  TRP A  44     -10.808  -5.362   3.411  1.00  0.26           C  
392
-ATOM    392  CD1 TRP A  44      -9.735  -4.894   4.085  1.00  0.27           C  
393
-ATOM    393  CD2 TRP A  44     -11.233  -6.571   4.106  1.00  0.30           C  
394
-ATOM    394  CE2 TRP A  44     -10.366  -6.788   5.202  1.00  0.34           C  
395
-ATOM    395  CE3 TRP A  44     -12.274  -7.493   3.891  1.00  0.35           C  
396
-ATOM    396  NE1 TRP A  44      -9.470  -5.739   5.146  1.00  0.31           N  
397
-ATOM    397  CZ2 TRP A  44     -10.527  -7.879   6.058  1.00  0.41           C  
398
-ATOM    398  CZ3 TRP A  44     -12.439  -8.592   4.750  1.00  0.43           C  
399
-ATOM    399  CH2 TRP A  44     -11.567  -8.785   5.831  1.00  0.45           C  
400
-ATOM    400  H01 TRP A  44     -13.148  -2.142   1.335  1.00  0.25           H  
401
-ATOM    401  N   VAL A  45     -10.925  -2.016   3.089  1.00  0.25           N  
402
-ATOM    402  CA  VAL A  45     -10.304  -0.949   3.912  1.00  0.26           C  
403
-ATOM    403  C   VAL A  45     -11.350   0.112   4.253  1.00  0.25           C  
404
-ATOM    404  O   VAL A  45     -12.264   0.362   3.493  1.00  0.37           O  
405
-ATOM    405  CB  VAL A  45      -9.165  -0.300   3.125  1.00  0.30           C  
406
-ATOM    406  CG1 VAL A  45      -8.436   0.706   4.017  1.00  0.42           C  
407
-ATOM    407  CG2 VAL A  45      -8.181  -1.377   2.661  1.00  0.28           C  
408
-ATOM    408  H01 VAL A  45     -10.554  -2.222   2.172  1.00  0.25           H  
409
-ATOM    409  N   GLU A  46     -11.215   0.751   5.382  1.00  0.21           N  
410
-ATOM    410  CA  GLU A  46     -12.197   1.808   5.755  1.00  0.23           C  
411
-ATOM    411  C   GLU A  46     -11.566   3.177   5.505  1.00  0.22           C  
412
-ATOM    412  O   GLU A  46     -10.440   3.435   5.880  1.00  0.22           O  
413
-ATOM    413  CB  GLU A  46     -12.600   1.688   7.231  1.00  0.30           C  
414
-ATOM    414  CG  GLU A  46     -11.576   0.848   7.993  1.00  1.31           C  
415
-ATOM    415  CD  GLU A  46     -12.107   0.545   9.395  1.00  1.80           C  
416
-ATOM    416  OE1 GLU A  46     -13.089  -0.173   9.493  1.00  2.43           O  
417
-ATOM    417  OE2 GLU A  46     -11.524   1.036  10.347  1.00  2.28           O1-
418
-ATOM    418  H01 GLU A  46     -10.448   0.530   6.001  1.00  0.21           H  
419
-ATOM    419  N   TYR A  47     -12.285   4.047   4.861  1.00  0.22           N  
420
-ATOM    420  CA  TYR A  47     -11.744   5.402   4.559  1.00  0.22           C  
421
-ATOM    421  C   TYR A  47     -12.564   6.446   5.329  1.00  0.26           C  
422
-ATOM    422  O   TYR A  47     -13.586   6.110   5.892  1.00  0.29           O  
423
-ATOM    423  CB  TYR A  47     -11.851   5.623   3.045  1.00  0.24           C  
424
-ATOM    424  CG  TYR A  47     -10.868   4.720   2.323  1.00  0.24           C  
425
-ATOM    425  CD1 TYR A  47      -9.830   4.081   3.021  1.00  1.25           C  
426
-ATOM    426  CD2 TYR A  47     -10.994   4.520   0.945  1.00  1.21           C  
427
-ATOM    427  CE1 TYR A  47      -8.935   3.251   2.342  1.00  1.27           C  
428
-ATOM    428  CE2 TYR A  47     -10.094   3.692   0.272  1.00  1.20           C  
429
-ATOM    429  CZ  TYR A  47      -9.067   3.058   0.970  1.00  0.29           C  
430
-ATOM    430  OH  TYR A  47      -8.181   2.239   0.301  1.00  0.34           O  
431
-ATOM    431  H01 TYR A  47     -13.218   3.803   4.563  1.00  0.22           H  
432
-ATOM    432  N   PRO A  48     -12.102   7.682   5.359  1.00  0.27           N  
433
-ATOM    433  CA  PRO A  48     -10.858   8.134   4.685  1.00  0.25           C  
434
-ATOM    434  C   PRO A  48      -9.620   7.409   5.219  1.00  0.22           C  
435
-ATOM    435  O   PRO A  48      -9.455   7.234   6.406  1.00  0.30           O  
436
-ATOM    436  CB  PRO A  48     -10.761   9.631   5.010  1.00  0.28           C  
437
-ATOM    437  CG  PRO A  48     -11.970  10.004   5.902  1.00  0.33           C  
438
-ATOM    438  CD  PRO A  48     -12.815   8.738   6.097  1.00  0.32           C  
439
-ATOM    439  N   LEU A  49      -8.744   7.000   4.338  1.00  0.20           N  
440
-ATOM    440  CA  LEU A  49      -7.502   6.298   4.775  1.00  0.19           C  
441
-ATOM    441  C   LEU A  49      -6.301   7.182   4.462  1.00  0.19           C  
442
-ATOM    442  O   LEU A  49      -6.335   7.998   3.567  1.00  0.20           O  
443
-ATOM    443  CB  LEU A  49      -7.362   4.977   3.994  1.00  0.18           C  
444
-ATOM    444  CG  LEU A  49      -5.885   4.560   3.861  1.00  0.17           C  
445
-ATOM    445  CD1 LEU A  49      -5.350   4.066   5.209  1.00  0.20           C  
446
-ATOM    446  CD2 LEU A  49      -5.759   3.447   2.816  1.00  0.16           C  
447
-ATOM    447  H01 LEU A  49      -8.909   7.161   3.355  1.00  0.20           H  
448
-ATOM    448  N   VAL A  50      -5.222   6.985   5.157  1.00  0.21           N  
449
-ATOM    449  CA  VAL A  50      -4.003   7.770   4.857  1.00  0.22           C  
450
-ATOM    450  C   VAL A  50      -2.919   6.786   4.408  1.00  0.20           C  
451
-ATOM    451  O   VAL A  50      -2.748   5.736   4.987  1.00  0.21           O  
452
-ATOM    452  CB  VAL A  50      -3.555   8.555   6.114  1.00  0.26           C  
453
-ATOM    453  CG1 VAL A  50      -2.135   8.158   6.542  1.00  0.26           C  
454
-ATOM    454  CG2 VAL A  50      -3.567  10.051   5.802  1.00  0.29           C  
455
-ATOM    455  H01 VAL A  50      -5.214   6.300   5.899  1.00  0.21           H  
456
-ATOM    456  N   LEU A  51      -2.167   7.122   3.409  1.00  0.19           N  
457
-ATOM    457  CA  LEU A  51      -1.081   6.210   2.976  1.00  0.18           C  
458
-ATOM    458  C   LEU A  51       0.228   6.969   3.109  1.00  0.18           C  
459
-ATOM    459  O   LEU A  51       0.745   7.517   2.155  1.00  0.20           O  
460
-ATOM    460  CB  LEU A  51      -1.267   5.748   1.523  1.00  0.17           C  
461
-ATOM    461  CG  LEU A  51      -0.106   4.823   1.149  1.00  0.19           C  
462
-ATOM    462  CD1 LEU A  51      -0.195   3.543   1.973  1.00  0.21           C  
463
-ATOM    463  CD2 LEU A  51      -0.185   4.451  -0.328  1.00  0.18           C  
464
-ATOM    464  H01 LEU A  51      -2.319   7.998   2.929  1.00  0.19           H  
465
-ATOM    465  N   GLU A  52       0.760   7.014   4.296  1.00  0.19           N  
466
-ATOM    466  CA  GLU A  52       2.031   7.743   4.505  1.00  0.21           C  
467
-ATOM    467  C   GLU A  52       3.158   6.861   3.988  1.00  0.19           C  
468
-ATOM    468  O   GLU A  52       3.789   6.122   4.721  1.00  0.19           O  
469
-ATOM    469  CB  GLU A  52       2.213   8.030   5.996  1.00  0.24           C  
470
-ATOM    470  CG  GLU A  52       3.642   8.508   6.256  1.00  0.30           C  
471
-ATOM    471  CD  GLU A  52       3.650   9.471   7.444  1.00  0.64           C  
472
-ATOM    472  OE1 GLU A  52       2.717   9.420   8.229  1.00  1.28           O  
473
-ATOM    473  OE2 GLU A  52       4.588  10.244   7.550  1.00  1.44           O1-
474
-ATOM    474  H01 GLU A  52       0.307   6.553   5.072  1.00  0.19           H  
475
-ATOM    475  N   TRP A  53       3.385   6.915   2.708  1.00  0.20           N  
476
-ATOM    476  CA  TRP A  53       4.436   6.072   2.099  1.00  0.20           C  
477
-ATOM    477  C   TRP A  53       5.813   6.694   2.321  1.00  0.24           C  
478
-ATOM    478  O   TRP A  53       6.142   7.720   1.760  1.00  0.38           O  
479
-ATOM    479  CB  TRP A  53       4.175   5.945   0.603  1.00  0.24           C  
480
-ATOM    480  CG  TRP A  53       4.807   4.689   0.123  1.00  0.23           C  
481
-ATOM    481  CD1 TRP A  53       6.084   4.326   0.376  1.00  0.25           C  
482
-ATOM    482  CD2 TRP A  53       4.223   3.620  -0.671  1.00  0.21           C  
483
-ATOM    483  CE2 TRP A  53       5.210   2.627  -0.872  1.00  0.24           C  
484
-ATOM    484  CE3 TRP A  53       2.948   3.416  -1.234  1.00  0.21           C  
485
-ATOM    485  NE1 TRP A  53       6.325   3.103  -0.214  1.00  0.26           N  
486
-ATOM    486  CZ2 TRP A  53       4.946   1.474  -1.601  1.00  0.25           C  
487
-ATOM    487  CZ3 TRP A  53       2.684   2.251  -1.974  1.00  0.23           C  
488
-ATOM    488  CH2 TRP A  53       3.682   1.284  -2.156  1.00  0.25           C  
489
-ATOM    489  H01 TRP A  53       2.840   7.536   2.127  1.00  0.20           H  
490
-ATOM    490  N   ARG A  54       6.627   6.069   3.124  1.00  0.26           N  
491
-ATOM    491  CA  ARG A  54       7.992   6.607   3.371  1.00  0.35           C  
492
-ATOM    492  C   ARG A  54       8.988   5.823   2.515  1.00  0.49           C  
493
-ATOM    493  O   ARG A  54       8.781   4.663   2.219  1.00  1.33           O  
494
-ATOM    494  CB  ARG A  54       8.346   6.446   4.849  1.00  0.44           C  
495
-ATOM    495  CG  ARG A  54       8.545   7.825   5.481  1.00  0.88           C  
496
-ATOM    496  CD  ARG A  54       8.772   7.667   6.985  1.00  1.09           C  
497
-ATOM    497  NE  ARG A  54      10.009   8.396   7.382  1.00  1.40           N  
498
-ATOM    498  CZ  ARG A  54      10.254   8.632   8.637  1.00  1.87           C  
499
-ATOM    499  NH1 ARG A  54      10.719   7.683   9.399  1.00  2.47           N1+
500
-ATOM    500  NH2 ARG A  54      10.035   9.816   9.133  1.00  2.46           N  
501
-ATOM    501  H01 ARG A  54       6.331   5.218   3.580  1.00  0.26           H  
502
-ATOM    502  N   GLN A  55      10.062   6.439   2.107  1.00  0.53           N  
503
-ATOM    503  CA  GLN A  55      11.050   5.709   1.264  1.00  0.46           C  
504
-ATOM    504  C   GLN A  55      10.308   5.032   0.111  1.00  0.53           C  
505
-ATOM    505  O   GLN A  55      10.193   3.826   0.056  1.00  1.30           O  
506
-ATOM    506  CB  GLN A  55      11.759   4.650   2.111  1.00  0.55           C  
507
-ATOM    507  CG  GLN A  55      13.251   4.974   2.186  1.00  1.05           C  
508
-ATOM    508  CD  GLN A  55      13.542   5.750   3.472  1.00  1.22           C  
509
-ATOM    509  NE2 GLN A  55      14.698   6.338   3.616  1.00  1.89           N  
510
-ATOM    510  OE1 GLN A  55      12.710   5.822   4.354  1.00  1.82           O  
511
-ATOM    511  H01 GLN A  55      10.223   7.403   2.360  1.00  0.53           H  
512
-ATOM    512  N   PHE A  56       9.791   5.807  -0.801  1.00  0.64           N  
513
-ATOM    513  CA  PHE A  56       9.035   5.228  -1.949  1.00  0.57           C  
514
-ATOM    514  C   PHE A  56      10.002   4.576  -2.944  1.00  0.71           C  
515
-ATOM    515  O   PHE A  56      10.000   3.374  -3.124  1.00  1.62           O  
516
-ATOM    516  CB  PHE A  56       8.267   6.356  -2.637  1.00  0.62           C  
517
-ATOM    517  CG  PHE A  56       7.213   5.805  -3.572  1.00  0.57           C  
518
-ATOM    518  CD1 PHE A  56       6.938   4.430  -3.629  1.00  1.37           C  
519
-ATOM    519  CD2 PHE A  56       6.504   6.690  -4.386  1.00  1.31           C  
520
-ATOM    520  CE1 PHE A  56       5.953   3.951  -4.507  1.00  1.40           C  
521
-ATOM    521  CE2 PHE A  56       5.522   6.212  -5.260  1.00  1.40           C  
522
-ATOM    522  CZ  PHE A  56       5.249   4.842  -5.323  1.00  0.79           C  
523
-ATOM    523  H01 PHE A  56       9.903   6.808  -0.730  1.00  0.64           H  
524
-ATOM    524  N   GLU A  57      10.824   5.355  -3.595  1.00  0.67           N  
525
-ATOM    525  CA  GLU A  57      11.784   4.768  -4.576  1.00  0.65           C  
526
-ATOM    526  C   GLU A  57      12.637   3.708  -3.882  1.00  0.58           C  
527
-ATOM    527  O   GLU A  57      13.002   2.709  -4.467  1.00  0.58           O  
528
-ATOM    528  CB  GLU A  57      12.703   5.861  -5.118  1.00  0.80           C  
529
-ATOM    529  CG  GLU A  57      11.991   6.634  -6.229  1.00  1.16           C  
530
-ATOM    530  CD  GLU A  57      12.794   7.891  -6.571  1.00  1.75           C  
531
-ATOM    531  OE1 GLU A  57      13.812   8.110  -5.935  1.00  2.34           O  
532
-ATOM    532  OE2 GLU A  57      12.378   8.612  -7.462  1.00  2.41           O1-
533
-ATOM    533  H01 GLU A  57      10.810   6.352  -3.435  1.00  0.67           H  
534
-ATOM    534  N   GLN A  58      12.961   3.924  -2.638  1.00  0.58           N  
535
-ATOM    535  CA  GLN A  58      13.786   2.942  -1.899  1.00  0.60           C  
536
-ATOM    536  C   GLN A  58      12.982   1.655  -1.731  1.00  0.53           C  
537
-ATOM    537  O   GLN A  58      13.524   0.569  -1.730  1.00  0.56           O  
538
-ATOM    538  CB  GLN A  58      14.158   3.516  -0.530  1.00  0.69           C  
539
-ATOM    539  CG  GLN A  58      15.064   4.735  -0.723  1.00  0.94           C  
540
-ATOM    540  CD  GLN A  58      16.526   4.322  -0.542  1.00  1.56           C  
541
-ATOM    541  NE2 GLN A  58      17.472   5.114  -0.966  1.00  1.94           N  
542
-ATOM    542  OE1 GLN A  58      16.810   3.268  -0.008  1.00  2.34           O  
543
-ATOM    543  H01 GLN A  58      12.648   4.766  -2.176  1.00  0.58           H  
544
-ATOM    544  N   SER A  59      11.685   1.773  -1.611  1.00  0.52           N  
545
-ATOM    545  CA  SER A  59      10.829   0.560  -1.473  1.00  0.52           C  
546
-ATOM    546  C   SER A  59      10.318   0.172  -2.859  1.00  0.44           C  
547
-ATOM    547  O   SER A  59       9.371  -0.576  -3.002  1.00  0.48           O  
548
-ATOM    548  CB  SER A  59       9.639   0.859  -0.562  1.00  0.65           C  
549
-ATOM    549  OG  SER A  59       9.861   0.266   0.709  1.00  1.39           O  
550
-ATOM    550  H01 SER A  59      11.261   2.690  -1.612  1.00  0.52           H  
551
-ATOM    551  N   LYS A  60      10.954   0.675  -3.881  1.00  0.41           N  
552
-ATOM    552  CA  LYS A  60      10.532   0.342  -5.266  1.00  0.42           C  
553
-ATOM    553  C   LYS A  60      11.614  -0.520  -5.922  1.00  0.44           C  
554
-ATOM    554  O   LYS A  60      11.326  -1.436  -6.666  1.00  0.55           O  
555
-ATOM    555  CB  LYS A  60      10.356   1.636  -6.062  1.00  0.51           C  
556
-ATOM    556  CG  LYS A  60       9.518   1.361  -7.311  1.00  1.03           C  
557
-ATOM    557  CD  LYS A  60       9.317   2.665  -8.084  1.00  1.61           C  
558
-ATOM    558  CE  LYS A  60       9.529   2.412  -9.575  1.00  2.36           C  
559
-ATOM    559  NZ  LYS A  60      10.507   3.397 -10.112  1.00  3.11           N1+
560
-ATOM    560  H01 LYS A  60      11.738   1.294  -3.730  1.00  0.41           H  
561
-ATOM    561  N   GLN A  61      12.860  -0.228  -5.655  1.00  0.51           N  
562
-ATOM    562  CA  GLN A  61      13.963  -1.020  -6.264  1.00  0.62           C  
563
-ATOM    563  C   GLN A  61      14.010  -2.425  -5.651  1.00  0.60           C  
564
-ATOM    564  O   GLN A  61      13.841  -3.416  -6.332  1.00  0.66           O  
565
-ATOM    565  CB  GLN A  61      15.297  -0.315  -6.006  1.00  0.73           C  
566
-ATOM    566  CG  GLN A  61      15.326   1.021  -6.751  1.00  1.14           C  
567
-ATOM    567  CD  GLN A  61      16.704   1.221  -7.385  1.00  1.66           C  
568
-ATOM    568  NE2 GLN A  61      17.024   2.390  -7.868  1.00  2.39           N  
569
-ATOM    569  OE1 GLN A  61      17.499   0.303  -7.440  1.00  2.16           O  
570
-ATOM    570  H01 GLN A  61      13.075   0.538  -5.033  1.00  0.51           H  
571
-ATOM    571  N   LEU A  62      14.264  -2.497  -4.372  1.00  0.64           N  
572
-ATOM    572  CA  LEU A  62      14.358  -3.820  -3.661  1.00  0.71           C  
573
-ATOM    573  C   LEU A  62      13.391  -4.833  -4.276  1.00  0.67           C  
574
-ATOM    574  O   LEU A  62      13.653  -6.019  -4.302  1.00  0.94           O  
575
-ATOM    575  CB  LEU A  62      13.995  -3.678  -2.170  1.00  0.78           C  
576
-ATOM    576  CG  LEU A  62      13.609  -2.241  -1.817  1.00  0.78           C  
577
-ATOM    577  CD1 LEU A  62      12.330  -1.844  -2.561  1.00  0.66           C  
578
-ATOM    578  CD2 LEU A  62      13.367  -2.146  -0.310  1.00  0.94           C  
579
-ATOM    579  H01 LEU A  62      14.401  -1.645  -3.848  1.00  0.64           H  
580
-ATOM    580  N   THR A  63      12.276  -4.379  -4.770  1.00  0.58           N  
581
-ATOM    581  CA  THR A  63      11.298  -5.309  -5.376  1.00  0.70           C  
582
-ATOM    582  C   THR A  63      10.933  -4.785  -6.761  1.00  0.81           C  
583
-ATOM    583  O   THR A  63       9.802  -4.445  -7.030  1.00  0.89           O  
584
-ATOM    584  CB  THR A  63      10.042  -5.450  -4.482  1.00  0.65           C  
585
-ATOM    585  CG2 THR A  63       9.848  -4.231  -3.559  1.00  0.52           C  
586
-ATOM    586  OG1 THR A  63       8.893  -5.599  -5.300  1.00  0.72           O  
587
-ATOM    587  H01 THR A  63      12.078  -3.389  -4.740  1.00  0.58           H  
588
-ATOM    588  N   GLU A  64      11.921  -4.721  -7.629  1.00  0.95           N  
589
-ATOM    589  CA  GLU A  64      11.731  -4.227  -9.035  1.00  1.21           C  
590
-ATOM    590  C   GLU A  64      10.247  -4.117  -9.389  1.00  1.18           C  
591
-ATOM    591  O   GLU A  64       9.570  -5.108  -9.578  1.00  1.53           O  
592
-ATOM    592  CB  GLU A  64      12.403  -5.214  -9.993  1.00  1.55           C  
593
-ATOM    593  CG  GLU A  64      12.903  -4.472 -11.231  1.00  1.91           C  
594
-ATOM    594  CD  GLU A  64      14.052  -5.257 -11.865  1.00  2.44           C  
595
-ATOM    595  OE1 GLU A  64      14.291  -6.373 -11.432  1.00  3.09           O  
596
-ATOM    596  OE2 GLU A  64      14.675  -4.730 -12.771  1.00  2.79           O1-
597
-ATOM    597  H01 GLU A  64      12.842  -5.015  -7.338  1.00  0.95           H  
598
-ATOM    598  N   ASN A  65       9.732  -2.920  -9.470  1.00  1.70           N  
599
-ATOM    599  CA  ASN A  65       8.289  -2.761  -9.802  1.00  1.68           C  
600
-ATOM    600  C   ASN A  65       7.456  -3.157  -8.582  1.00  0.85           C  
601
-ATOM    601  O   ASN A  65       6.375  -3.697  -8.706  1.00  1.09           O  
602
-ATOM    602  CB  ASN A  65       7.944  -3.685 -10.974  1.00  2.27           C  
603
-ATOM    603  CG  ASN A  65       6.828  -3.063 -11.814  1.00  2.89           C  
604
-ATOM    604  ND2 ASN A  65       5.844  -3.815 -12.224  1.00  3.66           N  
605
-ATOM    605  OD1 ASN A  65       6.854  -1.884 -12.103  1.00  3.24           O  
606
-ATOM    606  H01 ASN A  65      10.309  -2.107  -9.308  1.00  1.70           H  
607
-ATOM    607  N   GLY A  66       7.968  -2.928  -7.401  1.00  0.56           N  
608
-ATOM    608  CA  GLY A  66       7.225  -3.330  -6.177  1.00  1.20           C  
609
-ATOM    609  C   GLY A  66       6.279  -2.227  -5.680  1.00  0.91           C  
610
-ATOM    610  O   GLY A  66       5.073  -2.381  -5.677  1.00  1.26           O  
611
-ATOM    611  H01 GLY A  66       8.869  -2.478  -7.320  1.00  0.56           H  
612
-ATOM    612  N   ALA A  67       6.826  -1.155  -5.185  1.00  0.39           N  
613
-ATOM    613  CA  ALA A  67       5.996  -0.071  -4.590  1.00  0.46           C  
614
-ATOM    614  C   ALA A  67       5.313   0.846  -5.615  1.00  0.34           C  
615
-ATOM    615  O   ALA A  67       4.352   1.513  -5.286  1.00  0.53           O  
616
-ATOM    616  CB  ALA A  67       6.909   0.777  -3.713  1.00  0.64           C  
617
-ATOM    617  H01 ALA A  67       7.831  -1.056  -5.205  1.00  0.39           H  
618
-ATOM    618  N   GLU A  68       5.778   0.935  -6.823  1.00  0.27           N  
619
-ATOM    619  CA  GLU A  68       5.129   1.851  -7.769  1.00  0.38           C  
620
-ATOM    620  C   GLU A  68       3.751   1.292  -8.176  1.00  0.39           C  
621
-ATOM    621  O   GLU A  68       2.884   2.021  -8.617  1.00  0.49           O  
622
-ATOM    622  CB  GLU A  68       6.069   2.020  -8.971  1.00  0.51           C  
623
-ATOM    623  CG  GLU A  68       5.274   2.020 -10.258  1.00  1.38           C  
624
-ATOM    624  CD  GLU A  68       6.148   2.521 -11.410  1.00  1.57           C  
625
-ATOM    625  OE1 GLU A  68       6.989   3.370 -11.165  1.00  1.83           O  
626
-ATOM    626  OE2 GLU A  68       5.961   2.047 -12.518  1.00  2.27           O1-
627
-ATOM    627  H01 GLU A  68       6.574   0.383  -7.108  1.00  0.27           H  
628
-ATOM    628  N   SER A  69       3.544   0.011  -8.034  1.00  0.39           N  
629
-ATOM    629  CA  SER A  69       2.227  -0.585  -8.417  1.00  0.47           C  
630
-ATOM    630  C   SER A  69       1.196  -0.382  -7.297  1.00  0.37           C  
631
-ATOM    631  O   SER A  69       0.120   0.157  -7.510  1.00  0.35           O  
632
-ATOM    632  CB  SER A  69       2.405  -2.082  -8.669  1.00  0.58           C  
633
-ATOM    633  OG  SER A  69       2.127  -2.366 -10.033  1.00  0.90           O  
634
-ATOM    634  H01 SER A  69       4.275  -0.579  -7.664  1.00  0.39           H  
635
-ATOM    635  N   VAL A  70       1.509  -0.818  -6.106  1.00  0.34           N  
636
-ATOM    636  CA  VAL A  70       0.544  -0.662  -4.984  1.00  0.27           C  
637
-ATOM    637  C   VAL A  70       0.107   0.793  -4.912  1.00  0.20           C  
638
-ATOM    638  O   VAL A  70      -1.057   1.098  -4.748  1.00  0.20           O  
639
-ATOM    639  CB  VAL A  70       1.215  -1.063  -3.671  1.00  0.31           C  
640
-ATOM    640  CG1 VAL A  70       0.288  -0.737  -2.499  1.00  0.29           C  
641
-ATOM    641  CG2 VAL A  70       1.504  -2.565  -3.687  1.00  0.41           C  
642
-ATOM    642  H01 VAL A  70       2.403  -1.260  -5.947  1.00  0.34           H  
643
-ATOM    643  N   LEU A  71       1.033   1.696  -5.048  1.00  0.24           N  
644
-ATOM    644  CA  LEU A  71       0.663   3.134  -5.002  1.00  0.23           C  
645
-ATOM    645  C   LEU A  71      -0.340   3.411  -6.113  1.00  0.23           C  
646
-ATOM    646  O   LEU A  71      -1.335   4.061  -5.909  1.00  0.23           O  
647
-ATOM    647  CB  LEU A  71       1.897   3.996  -5.229  1.00  0.30           C  
648
-ATOM    648  CG  LEU A  71       1.476   5.464  -5.305  1.00  0.35           C  
649
-ATOM    649  CD1 LEU A  71       1.177   5.986  -3.899  1.00  0.36           C  
650
-ATOM    650  CD2 LEU A  71       2.605   6.290  -5.924  1.00  0.43           C  
651
-ATOM    651  H01 LEU A  71       1.996   1.422  -5.184  1.00  0.24           H  
652
-ATOM    652  N   GLN A  72      -0.083   2.914  -7.289  1.00  0.28           N  
653
-ATOM    653  CA  GLN A  72      -1.027   3.138  -8.419  1.00  0.30           C  
654
-ATOM    654  C   GLN A  72      -2.417   2.716  -7.977  1.00  0.25           C  
655
-ATOM    655  O   GLN A  72      -3.408   3.314  -8.334  1.00  0.25           O  
656
-ATOM    656  CB  GLN A  72      -0.583   2.279  -9.617  1.00  0.35           C  
657
-ATOM    657  CG  GLN A  72      -1.789   1.868 -10.473  1.00  1.18           C  
658
-ATOM    658  CD  GLN A  72      -1.304   1.317 -11.813  1.00  1.42           C  
659
-ATOM    659  NE2 GLN A  72      -1.144   0.029 -11.955  1.00  1.97           N  
660
-ATOM    660  OE1 GLN A  72      -1.069   2.064 -12.742  1.00  1.78           O  
661
-ATOM    661  H01 GLN A  72       0.759   2.375  -7.435  1.00  0.28           H  
662
-ATOM    662  N   VAL A  73      -2.487   1.666  -7.230  1.00  0.23           N  
663
-ATOM    663  CA  VAL A  73      -3.797   1.162  -6.774  1.00  0.20           C  
664
-ATOM    664  C   VAL A  73      -4.352   2.055  -5.661  1.00  0.16           C  
665
-ATOM    665  O   VAL A  73      -5.547   2.201  -5.514  1.00  0.16           O  
666
-ATOM    666  CB  VAL A  73      -3.590  -0.254  -6.268  1.00  0.21           C  
667
-ATOM    667  CG1 VAL A  73      -4.840  -0.752  -5.547  1.00  0.20           C  
668
-ATOM    668  CG2 VAL A  73      -3.258  -1.151  -7.468  1.00  0.26           C  
669
-ATOM    669  H01 VAL A  73      -1.641   1.187  -6.956  1.00  0.23           H  
670
-ATOM    670  N   PHE A  74      -3.501   2.649  -4.873  1.00  0.15           N  
671
-ATOM    671  CA  PHE A  74      -4.001   3.529  -3.773  1.00  0.14           C  
672
-ATOM    672  C   PHE A  74      -4.501   4.858  -4.358  1.00  0.16           C  
673
-ATOM    673  O   PHE A  74      -5.460   5.440  -3.887  1.00  0.18           O  
674
-ATOM    674  CB  PHE A  74      -2.868   3.807  -2.778  1.00  0.14           C  
675
-ATOM    675  CG  PHE A  74      -2.926   2.806  -1.651  1.00  0.12           C  
676
-ATOM    676  CD1 PHE A  74      -3.895   2.932  -0.650  1.00  0.16           C  
677
-ATOM    677  CD2 PHE A  74      -2.007   1.751  -1.608  1.00  0.16           C  
678
-ATOM    678  CE1 PHE A  74      -3.946   2.003   0.395  1.00  0.18           C  
679
-ATOM    679  CE2 PHE A  74      -2.058   0.822  -0.563  1.00  0.19           C  
680
-ATOM    680  CZ  PHE A  74      -3.027   0.949   0.439  1.00  0.19           C  
681
-ATOM    681  H01 PHE A  74      -2.509   2.515  -5.005  1.00  0.15           H  
682
-ATOM    682  N   ARG A  75      -3.859   5.334  -5.388  1.00  0.19           N  
683
-ATOM    683  CA  ARG A  75      -4.271   6.610  -6.018  1.00  0.23           C  
684
-ATOM    684  C   ARG A  75      -5.453   6.341  -6.929  1.00  0.24           C  
685
-ATOM    685  O   ARG A  75      -6.368   7.124  -7.030  1.00  0.33           O  
686
-ATOM    686  CB  ARG A  75      -3.119   7.150  -6.851  1.00  0.26           C  
687
-ATOM    687  CG  ARG A  75      -1.995   7.625  -5.930  1.00  0.54           C  
688
-ATOM    688  CD  ARG A  75      -1.790   9.130  -6.107  1.00  1.28           C  
689
-ATOM    689  NE  ARG A  75      -1.186   9.394  -7.445  1.00  1.38           N  
690
-ATOM    690  CZ  ARG A  75      -1.177  10.604  -7.930  1.00  1.76           C  
691
-ATOM    691  NH1 ARG A  75      -1.310  11.627  -7.134  1.00  2.43           N1+
692
-ATOM    692  NH2 ARG A  75      -1.032  10.790  -9.212  1.00  2.43           N  
693
-ATOM    693  H01 ARG A  75      -3.070   4.826  -5.762  1.00  0.19           H  
694
-ATOM    694  N   GLU A  76      -5.429   5.219  -7.581  1.00  0.22           N  
695
-ATOM    695  CA  GLU A  76      -6.544   4.838  -8.482  1.00  0.23           C  
696
-ATOM    696  C   GLU A  76      -7.787   4.692  -7.616  1.00  0.21           C  
697
-ATOM    697  O   GLU A  76      -8.839   5.219  -7.917  1.00  0.23           O  
698
-ATOM    698  CB  GLU A  76      -6.206   3.501  -9.129  1.00  0.24           C  
699
-ATOM    699  CG  GLU A  76      -5.555   3.723 -10.494  1.00  0.30           C  
700
-ATOM    700  CD  GLU A  76      -6.631   4.058 -11.527  1.00  0.89           C  
701
-ATOM    701  OE1 GLU A  76      -7.781   3.734 -11.282  1.00  1.65           O  
702
-ATOM    702  OE2 GLU A  76      -6.286   4.632 -12.547  1.00  1.48           O1-
703
-ATOM    703  H01 GLU A  76      -4.641   4.597  -7.473  1.00  0.22           H  
704
-ATOM    704  N   ALA A  77      -7.653   4.005  -6.512  1.00  0.18           N  
705
-ATOM    705  CA  ALA A  77      -8.796   3.857  -5.591  1.00  0.17           C  
706
-ATOM    706  C   ALA A  77      -9.143   5.259  -5.113  1.00  0.19           C  
707
-ATOM    707  O   ALA A  77     -10.294   5.632  -5.003  1.00  0.20           O  
708
-ATOM    708  CB  ALA A  77      -8.403   2.975  -4.403  1.00  0.17           C  
709
-ATOM    709  H01 ALA A  77      -6.766   3.575  -6.289  1.00  0.18           H  
710
-ATOM    710  N   LYS A  78      -8.133   6.059  -4.876  1.00  0.21           N  
711
-ATOM    711  CA  LYS A  78      -8.377   7.464  -4.462  1.00  0.24           C  
712
-ATOM    712  C   LYS A  78      -9.200   8.121  -5.560  1.00  0.28           C  
713
-ATOM    713  O   LYS A  78      -9.990   9.016  -5.336  1.00  0.32           O  
714
-ATOM    714  CB  LYS A  78      -7.038   8.187  -4.372  1.00  0.26           C  
715
-ATOM    715  CG  LYS A  78      -7.077   9.218  -3.247  1.00  0.32           C  
716
-ATOM    716  CD  LYS A  78      -7.173  10.619  -3.855  1.00  0.70           C  
717
-ATOM    717  CE  LYS A  78      -7.216  11.663  -2.738  1.00  0.99           C  
718
-ATOM    718  NZ  LYS A  78      -6.353  12.821  -3.109  1.00  1.50           N1+
719
-ATOM    719  H01 LYS A  78      -7.187   5.720  -4.975  1.00  0.21           H  
720
-ATOM    720  N   ALA A  79      -8.984   7.664  -6.756  1.00  0.28           N  
721
-ATOM    721  CA  ALA A  79      -9.690   8.204  -7.933  1.00  0.33           C  
722
-ATOM    722  C   ALA A  79     -11.110   7.645  -7.972  1.00  0.32           C  
723
-ATOM    723  O   ALA A  79     -12.027   8.262  -8.477  1.00  0.38           O  
724
-ATOM    724  CB  ALA A  79      -8.920   7.757  -9.173  1.00  0.35           C  
725
-ATOM    725  H01 ALA A  79      -8.314   6.919  -6.884  1.00  0.28           H  
726
-ATOM    726  N   GLU A  80     -11.285   6.472  -7.440  1.00  0.28           N  
727
-ATOM    727  CA  GLU A  80     -12.620   5.829  -7.425  1.00  0.29           C  
728
-ATOM    728  C   GLU A  80     -13.585   6.626  -6.544  1.00  0.37           C  
729
-ATOM    729  O   GLU A  80     -14.762   6.332  -6.476  1.00  0.68           O  
730
-ATOM    730  CB  GLU A  80     -12.466   4.417  -6.865  1.00  0.32           C  
731
-ATOM    731  CG  GLU A  80     -12.076   3.469  -7.995  1.00  0.45           C  
732
-ATOM    732  CD  GLU A  80     -13.336   2.876  -8.627  1.00  0.67           C  
733
-ATOM    733  OE1 GLU A  80     -13.927   3.543  -9.460  1.00  1.40           O  
734
-ATOM    734  OE2 GLU A  80     -13.688   1.764  -8.269  1.00  1.30           O1-
735
-ATOM    735  H01 GLU A  80     -10.498   5.991  -7.030  1.00  0.28           H  
736
-ATOM    736  N   GLY A  81     -13.098   7.621  -5.858  1.00  0.39           N  
737
-ATOM    737  CA  GLY A  81     -13.987   8.421  -4.973  1.00  0.45           C  
738
-ATOM    738  C   GLY A  81     -13.572   8.186  -3.522  1.00  0.39           C  
739
-ATOM    739  O   GLY A  81     -13.963   8.908  -2.626  1.00  0.45           O  
740
-ATOM    740  H01 GLY A  81     -12.117   7.849  -5.927  1.00  0.39           H  
741
-ATOM    741  N   CYS A  82     -12.776   7.179  -3.288  1.00  0.41           N  
742
-ATOM    742  CA  CYS A  82     -12.322   6.888  -1.905  1.00  0.38           C  
743
-ATOM    743  C   CYS A  82     -11.476   8.057  -1.395  1.00  0.38           C  
744
-ATOM    744  O   CYS A  82     -10.977   8.854  -2.164  1.00  0.49           O  
745
-ATOM    745  CB  CYS A  82     -11.480   5.614  -1.920  1.00  0.39           C  
746
-ATOM    746  SG  CYS A  82     -12.566   4.168  -1.820  1.00  0.63           S  
747
-ATOM    747  H01 CYS A  82     -12.467   6.595  -4.052  1.00  0.41           H  
748
-ATOM    748  N   ASP A  83     -11.316   8.173  -0.105  1.00  0.32           N  
749
-ATOM    749  CA  ASP A  83     -10.510   9.298   0.444  1.00  0.37           C  
750
-ATOM    750  C   ASP A  83      -9.188   8.769   1.009  1.00  0.36           C  
751
-ATOM    751  O   ASP A  83      -8.935   8.844   2.195  1.00  0.57           O  
752
-ATOM    752  CB  ASP A  83     -11.305   9.984   1.553  1.00  0.42           C  
753
-ATOM    753  CG  ASP A  83     -10.709  11.364   1.834  1.00  0.53           C  
754
-ATOM    754  OD1 ASP A  83      -9.782  11.437   2.624  1.00  1.11           O  
755
-ATOM    755  OD2 ASP A  83     -11.191  12.324   1.255  1.00  1.30           O1-
756
-ATOM    756  H01 ASP A  83     -11.738   7.501   0.520  1.00  0.32           H  
757
-ATOM    757  N   ILE A  84      -8.339   8.244   0.168  1.00  0.33           N  
758
-ATOM    758  CA  ILE A  84      -7.028   7.720   0.652  1.00  0.31           C  
759
-ATOM    759  C   ILE A  84      -5.965   8.818   0.503  1.00  0.34           C  
760
-ATOM    760  O   ILE A  84      -5.289   8.905  -0.503  1.00  0.67           O  
761
-ATOM    761  CB  ILE A  84      -6.622   6.513  -0.191  1.00  0.30           C  
762
-ATOM    762  CG1 ILE A  84      -7.546   5.345   0.117  1.00  0.50           C  
763
-ATOM    763  CG2 ILE A  84      -5.182   6.114   0.131  1.00  0.28           C  
764
-ATOM    764  CD1 ILE A  84      -8.049   4.762  -1.198  1.00  0.34           C  
765
-ATOM    765  H01 ILE A  84      -8.570   8.192  -0.814  1.00  0.33           H  
766
-ATOM    766  N   THR A  85      -5.813   9.657   1.490  1.00  0.49           N  
767
-ATOM    767  CA  THR A  85      -4.796  10.748   1.400  1.00  0.50           C  
768
-ATOM    768  C   THR A  85      -3.430  10.156   1.047  1.00  0.47           C  
769
-ATOM    769  O   THR A  85      -2.721   9.661   1.897  1.00  0.60           O  
770
-ATOM    770  CB  THR A  85      -4.702  11.468   2.749  1.00  0.61           C  
771
-ATOM    771  CG2 THR A  85      -3.458  12.361   2.773  1.00  0.55           C  
772
-ATOM    772  OG1 THR A  85      -5.862  12.265   2.940  1.00  0.76           O  
773
-ATOM    773  H01 THR A  85      -6.385   9.569   2.318  1.00  0.49           H  
774
-ATOM    774  N   ILE A  86      -3.051  10.211  -0.200  1.00  0.41           N  
775
-ATOM    775  CA  ILE A  86      -1.727   9.654  -0.602  1.00  0.40           C  
776
-ATOM    776  C   ILE A  86      -0.610  10.583  -0.118  1.00  0.44           C  
777
-ATOM    777  O   ILE A  86      -0.489  11.706  -0.564  1.00  0.59           O  
778
-ATOM    778  CB  ILE A  86      -1.665   9.540  -2.126  1.00  0.38           C  
779
-ATOM    779  CG1 ILE A  86      -2.821   8.668  -2.620  1.00  0.74           C  
780
-ATOM    780  CG2 ILE A  86      -0.331   8.915  -2.540  1.00  0.93           C  
781
-ATOM    781  CD1 ILE A  86      -2.613   7.223  -2.166  1.00  0.32           C  
782
-ATOM    782  H01 ILE A  86      -3.654  10.631  -0.893  1.00  0.41           H  
783
-ATOM    783  N   ILE A  87       0.212  10.123   0.786  1.00  0.39           N  
784
-ATOM    784  CA  ILE A  87       1.322  10.982   1.287  1.00  0.44           C  
785
-ATOM    785  C   ILE A  87       2.659  10.368   0.860  1.00  0.44           C  
786
-ATOM    786  O   ILE A  87       3.132   9.413   1.442  1.00  0.55           O  
787
-ATOM    787  CB  ILE A  87       1.247  11.073   2.813  1.00  0.46           C  
788
-ATOM    788  CG1 ILE A  87       0.091  11.995   3.208  1.00  0.57           C  
789
-ATOM    789  CG2 ILE A  87       2.556  11.640   3.362  1.00  0.55           C  
790
-ATOM    790  CD1 ILE A  87      -0.237  11.800   4.689  1.00  0.61           C  
791
-ATOM    791  H01 ILE A  87       0.096   9.186   1.145  1.00  0.39           H  
792
-ATOM    792  N   LEU A  88       3.259  10.902  -0.170  1.00  0.50           N  
793
-ATOM    793  CA  LEU A  88       4.552  10.348  -0.662  1.00  0.52           C  
794
-ATOM    794  C   LEU A  88       5.728  11.146  -0.093  1.00  0.56           C  
795
-ATOM    795  O   LEU A  88       5.984  12.263  -0.495  1.00  0.80           O  
796
-ATOM    796  CB  LEU A  88       4.558  10.413  -2.173  1.00  0.59           C  
797
-ATOM    797  CG  LEU A  88       3.653   9.297  -2.669  1.00  0.82           C  
798
-ATOM    798  CD1 LEU A  88       2.691   9.851  -3.697  1.00  0.94           C  
799
-ATOM    799  CD2 LEU A  88       4.496   8.193  -3.286  1.00  1.57           C  
800
-ATOM    800  H01 LEU A  88       2.844  11.696  -0.636  1.00  0.50           H  
801
-ATOM    801  N   SER A  89       6.445  10.581   0.841  1.00  0.55           N  
802
-ATOM    802  CA  SER A  89       7.604  11.308   1.435  1.00  0.62           C  
803
-ATOM    803  C   SER A  89       8.908  10.659   0.968  1.00  0.85           C  
804
-ATOM    804  O   SER A  89       8.935   9.445   0.852  1.00  1.41           O  
805
-ATOM    805  CB  SER A  89       7.520  11.241   2.961  1.00  0.87           C  
806
-ATOM    806  OG  SER A  89       7.246  12.538   3.473  1.00  1.64           O  
807
-ATOM    807  OXT SER A  89       9.859  11.388   0.735  1.00  1.52           O1-
808
-ATOM    808  H01 SER A  89       6.215   9.651   1.161  1.00  0.55           H  
809
-TER   
810
-END

File diff suppressed because it is too large
+ 0 - 1327
data/test.pdb


+ 25 - 7
src/pdb.py View File

@@ -1,13 +1,13 @@
1
-import sys
2
-#import collections
3 1
 # custom imports
4 2
 from atom import *
5
-
3
+import sys
4
+import pymol
5
+#import collections
6 6
 class PDBFile:
7 7
     def getContent(self, filename):
8 8
         with open(filename) as f:
9 9
             return(f.readlines())
10
-
10
+        
11 11
     def getHeader(self):
12 12
         #Metadata = collections.namedtuple("Metadata", ["header", "compound", "source", "author"])
13 13
         Metadata = {}
@@ -53,14 +53,31 @@ class PDBFile:
53 53
                 temp_atoms.append(atom)
54 54
         # last residue
55 55
         self.residues.append(Residue(temp_atoms))
56
-       
57
-    def __init__(self, filename):
56
+
57
+    def check_hydrogens(self, atoms):
58
+        return true
59
+
60
+    def add_hydrogens(self, filename, output_pdb=None):
61
+        pymol.cmd.load(filename)
62
+        pymol.cmd.select("nitrogens", selection='name n')  
63
+        pymol.cmd.h_add("nitrogens")
64
+        pymol.cmd.select('hydrogens',selection='name h')
65
+        pymol.stored.pos = []
66
+        pymol.cmd.iterate_state(1, 'hydrogens', 'stored.pos.append([name,resi,x,y,z])')
67
+        if(output_pdb!=None):
68
+            pymol.cmd.save(output_file)
69
+        return(pymol.stored.pos)
70
+        
71
+    def __init__(self, filename, output_pdb=None):
58 72
         self.rawLines = self.getContent(filename)
59 73
         self.Metadata = self.getHeader()
60 74
         self.getAtoms()
61 75
         for elem in self.Metadata :    
62 76
             print(self.Metadata[elem], end="")
63
-
77
+        if(self.check_hydrogens(self.atoms)==False):
78
+            if(output_pdb==None):
79
+                print("Need to add hydrogens ! If you want the modified PDB file, please use the -o output.pdb argument")
80
+            self.add_hydrogens(filename)
64 81
 
65 82
 if __name__ == "__main__":
66 83
     if(len(sys.argv)<2):
@@ -69,3 +86,4 @@ if __name__ == "__main__":
69 86
     else:
70 87
         pdbFile = PDBFile(sys.argv[1])
71 88
         print(pdbFile.residues[15].atoms["C"].coord_x)
89
+        print(pdbFile.add_hydrogens(sys.argv[1])[3])