File: tz2.het.pdb.save

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-4
  • links: PTS, VCS
  • area: main
  • in suites: sid, trixie
  • size: 138,900 kB
  • sloc: cpp: 145,621; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (231 lines) | stat: -rw-r--r-- 18,225 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
ATOM      1  N   SER     1      -1.889   9.159   7.569  1.00  0.00           N  
ATOM      2  H1  SER     1      -1.037   8.691   7.296  1.00  0.00           H  
ATOM      3  H2  SER     1      -1.900   9.298   8.569  1.00  0.00           H  
ATOM      4  H3  SER     1      -2.538   8.447   7.265  1.00  0.00           H  
ATOM      5  CA  SER     1      -2.064  10.501   6.993  1.00  0.00           C  
ATOM      6  HA  SER     1      -3.100  10.824   7.102  1.00  0.00           H  
ATOM      7  CB  SER     1      -1.230  11.561   7.707  1.00  0.00           C  
ATOM      8  HB2 SER     1      -1.670  11.811   8.673  1.00  0.00           H  
ATOM      9  HB3 SER     1      -1.248  12.503   7.159  1.00  0.00           H  
ATOM     10  OG  SER     1       0.123  11.216   7.904  1.00  0.00           O  
ATOM     11  HG  SER     1       0.274  11.728   8.701  1.00  0.00           H  
ATOM     12  C   SER     1      -1.613  10.418   5.542  1.00  0.00           C  
ATOM     13  O   SER     1      -2.498  10.433   4.689  1.00  0.00           O  
ATOM     14  N   TRP     2      -0.366  10.572   5.090  1.00  0.00           N  
ATOM     15  H   TRP     2       0.344  10.612   5.808  1.00  0.00           H  
ATOM     16  CA  TRP     2       0.195  10.697   3.760  1.00  0.00           C  
ATOM     17  HA  TRP     2      -0.218  11.569   3.254  1.00  0.00           H  
ATOM     18  CB  TRP     2       1.710  10.879   3.709  1.00  0.00           C  
ATOM     19  HB2 TRP     2       2.208   9.986   4.087  1.00  0.00           H  
ATOM     20  HB3 TRP     2       1.927  11.641   4.458  1.00  0.00           H  
ATOM     21  CG  TRP     2       2.265  11.291   2.384  1.00  0.00           C  
ATOM     22  CD1 TRP     2       2.032  12.500   1.827  1.00  0.00           C  
ATOM     23  HD1 TRP     2       1.538  13.333   2.305  1.00  0.00           H  
ATOM     24  NE1 TRP     2       2.860  12.580   0.724  1.00  0.00           N  
ATOM     25  HE1 TRP     2       2.929  13.404   0.143  1.00  0.00           H  
ATOM     26  CE2 TRP     2       3.662  11.460   0.646  1.00  0.00           C  
ATOM     27  CZ2 TRP     2       4.620  11.160  -0.330  1.00  0.00           C  
ATOM     28  HZ2 TRP     2       5.059  11.863  -1.023  1.00  0.00           H  
ATOM     29  CH2 TRP     2       5.091   9.843  -0.377  1.00  0.00           C  
ATOM     30  HH2 TRP     2       5.854   9.610  -1.105  1.00  0.00           H  
ATOM     31  CZ3 TRP     2       4.545   8.850   0.445  1.00  0.00           C  
ATOM     32  HZ3 TRP     2       4.823   7.840   0.182  1.00  0.00           H  
ATOM     33  CE3 TRP     2       3.549   9.159   1.379  1.00  0.00           C  
ATOM     34  HE3 TRP     2       3.135   8.430   2.059  1.00  0.00           H  
ATOM     35  CD2 TRP     2       3.075  10.477   1.483  1.00  0.00           C  
ATOM     36  C   TRP     2      -0.190   9.609   2.768  1.00  0.00           C  
ATOM     37  O   TRP     2      -0.452   9.963   1.621  1.00  0.00           O  
ATOM     38  N   THR     3      -0.268   8.402   3.334  1.00  0.00           N  
ATOM     39  H   THR     3      -0.260   8.275   4.336  1.00  0.00           H  
ATOM     40  CA  THR     3      -0.606   7.172   2.647  1.00  0.00           C  
ATOM     41  HA  THR     3      -0.180   7.266   1.648  1.00  0.00           H  
ATOM     42  CB  THR     3      -0.093   5.992   3.468  1.00  0.00           C  
ATOM     43  HB  THR     3      -0.586   5.081   3.128  1.00  0.00           H  
ATOM     44  CG2 THR     3       1.343   5.648   3.081  1.00  0.00           C  
ATOM     45 HG21 THR     3       1.306   5.005   2.202  1.00  0.00           H  
ATOM     46 HG22 THR     3       1.955   6.543   2.967  1.00  0.00           H  
ATOM     47 HG23 THR     3       1.828   5.068   3.866  1.00  0.00           H  
ATOM     48  OG1 THR     3      -0.273   6.246   4.843  1.00  0.00           O  
ATOM     49  HG1 THR     3       0.428   5.750   5.271  1.00  0.00           H  
ATOM     50  C   THR     3      -2.073   6.882   2.363  1.00  0.00           C  
ATOM     51  O   THR     3      -2.884   6.685   3.265  1.00  0.00           O  
ATOM     52  N   TRP     4      -2.414   6.796   1.075  1.00  0.00           N  
ATOM     53  H   TRP     4      -1.631   6.756   0.439  1.00  0.00           H  
ATOM     54  CA  TRP     4      -3.689   6.286   0.613  1.00  0.00           C  
ATOM     55  HA  TRP     4      -4.288   6.020   1.485  1.00  0.00           H  
ATOM     56  CB  TRP     4      -4.465   7.275  -0.253  1.00  0.00           C  
ATOM     57  HB2 TRP     4      -5.450   6.821  -0.366  1.00  0.00           H  
ATOM     58  HB3 TRP     4      -4.022   7.162  -1.242  1.00  0.00           H  
ATOM     59  CG  TRP     4      -4.632   8.723   0.077  1.00  0.00           C  
ATOM     60  CD1 TRP     4      -3.902   9.713  -0.483  1.00  0.00           C  
ATOM     61  HD1 TRP     4      -3.089   9.553  -1.176  1.00  0.00           H  
ATOM     62  NE1 TRP     4      -4.473  10.923  -0.141  1.00  0.00           N  
ATOM     63  HE1 TRP     4      -4.136  11.861  -0.306  1.00  0.00           H  
ATOM     64  CE2 TRP     4      -5.469  10.746   0.798  1.00  0.00           C  
ATOM     65  CZ2 TRP     4      -6.330  11.693   1.365  1.00  0.00           C  
ATOM     66  HZ2 TRP     4      -6.276  12.746   1.130  1.00  0.00           H  
ATOM     67  CH2 TRP     4      -7.374  11.196   2.154  1.00  0.00           C  
ATOM     68  HH2 TRP     4      -8.230  11.822   2.362  1.00  0.00           H  
ATOM     69  CZ3 TRP     4      -7.630   9.824   2.259  1.00  0.00           C  
ATOM     70  HZ3 TRP     4      -8.379   9.482   2.959  1.00  0.00           H  
ATOM     71  CE3 TRP     4      -6.776   8.905   1.638  1.00  0.00           C  
ATOM     72  HE3 TRP     4      -6.974   7.872   1.884  1.00  0.00           H  
ATOM     73  CD2 TRP     4      -5.703   9.347   0.848  1.00  0.00           C  
ATOM     74  C   TRP     4      -3.632   4.926  -0.068  1.00  0.00           C  
ATOM     75  O   TRP     4      -4.279   3.952   0.309  1.00  0.00           O  
ATOM     76  N   GLU     5      -2.795   4.872  -1.106  1.00  0.00           N  
ATOM     77  H   GLU     5      -2.278   5.708  -1.339  1.00  0.00           H  
ATOM     78  CA  GLU     5      -2.535   3.723  -1.950  1.00  0.00           C  
ATOM     79  HA  GLU     5      -3.007   2.948  -1.346  1.00  0.00           H  
ATOM     80  CB  GLU     5      -3.413   3.524  -3.183  1.00  0.00           C  
ATOM     81  HB2 GLU     5      -3.139   4.141  -4.038  1.00  0.00           H  
ATOM     82  HB3 GLU     5      -4.386   3.787  -2.767  1.00  0.00           H  
ATOM     83  CG  GLU     5      -3.470   2.108  -3.748  1.00  0.00           C  
ATOM     84  HG2 GLU     5      -2.447   1.793  -3.953  1.00  0.00           H  
ATOM     85  HG3 GLU     5      -4.039   2.425  -4.623  1.00  0.00           H  
ATOM     86  CD  GLU     5      -4.189   1.123  -2.837  1.00  0.00           C  
ATOM     87  OE1 GLU     5      -3.803   0.771  -1.702  1.00  0.00           O  
ATOM     88  OE2 GLU     5      -5.263   0.601  -3.207  1.00  0.00           O  
ATOM     89  C   GLU     5      -1.058   3.518  -2.255  1.00  0.00           C  
ATOM     90  O   GLU     5      -0.301   4.414  -2.619  1.00  0.00           O  
ATOM     91  N   ASN     6      -0.668   2.265  -2.009  1.00  0.00           N  
ATOM     92  H   ASN     6      -1.323   1.656  -1.539  1.00  0.00           H  
ATOM     93  CA  ASN     6       0.639   1.696  -2.267  1.00  0.00           C  
ATOM     94  HA  ASN     6       1.239   2.453  -2.772  1.00  0.00           H  
ATOM     95  CB  ASN     6       1.412   1.366  -0.993  1.00  0.00           C  
ATOM     96  HB2 ASN     6       2.224   0.703  -1.291  1.00  0.00           H  
ATOM     97  HB3 ASN     6       0.712   0.882  -0.311  1.00  0.00           H  
ATOM     98  CG  ASN     6       2.154   2.550  -0.391  1.00  0.00           C  
ATOM     99  OD1 ASN     6       2.809   3.347  -1.058  1.00  0.00           O  
ATOM    100  ND2 ASN     6       2.359   2.519   0.928  1.00  0.00           N  
ATOM    101 HD21 ASN     6       1.869   1.897   1.556  1.00  0.00           H  
ATOM    102 HD22 ASN     6       3.024   3.196   1.272  1.00  0.00           H  
ATOM    103  C   ASN     6       0.509   0.488  -3.185  1.00  0.00           C  
ATOM    104  O   ASN     6      -0.457  -0.250  -3.004  1.00  0.00           O  
ATOM    105  N   GLY     7       1.463   0.247  -4.087  1.00  0.00           N  
ATOM    106  H   GLY     7       2.372   0.658  -3.932  1.00  0.00           H  
ATOM    107  CA  GLY     7       1.399  -0.902  -4.967  1.00  0.00           C  
ATOM    108  HA2 GLY     7       2.180  -0.882  -5.728  1.00  0.00           H  
ATOM    109  HA3 GLY     7       0.501  -0.799  -5.576  1.00  0.00           H  
ATOM    110  C   GLY     7       1.448  -2.275  -4.313  1.00  0.00           C  
ATOM    111  O   GLY     7       0.727  -2.576  -3.364  1.00  0.00           O  
ATOM    112  N   LYS     8       2.361  -3.118  -4.801  1.00  0.00           N  
ATOM    113  H   LYS     8       3.080  -2.784  -5.426  1.00  0.00           H  
ATOM    114  CA  LYS     8       2.541  -4.514  -4.458  1.00  0.00           C  
ATOM    115  HA  LYS     8       1.627  -5.015  -4.138  1.00  0.00           H  
ATOM    116  CB  LYS     8       3.123  -5.283  -5.641  1.00  0.00           C  
ATOM    117  HB2 LYS     8       2.435  -5.243  -6.486  1.00  0.00           H  
ATOM    118  HB3 LYS     8       3.335  -6.318  -5.372  1.00  0.00           H  
ATOM    119  CG  LYS     8       4.416  -4.746  -6.248  1.00  0.00           C  
ATOM    120  HG2 LYS     8       5.308  -4.960  -5.660  1.00  0.00           H  
ATOM    121  HG3 LYS     8       4.393  -3.674  -6.439  1.00  0.00           H  
ATOM    122  CD  LYS     8       4.726  -5.503  -7.536  1.00  0.00           C  
ATOM    123  HD2 LYS     8       3.992  -5.272  -8.308  1.00  0.00           H  
ATOM    124  HD3 LYS     8       4.584  -6.543  -7.241  1.00  0.00           H  
ATOM    125  CE  LYS     8       6.148  -5.338  -8.066  1.00  0.00           C  
ATOM    126  HE2 LYS     8       6.521  -6.290  -8.444  1.00  0.00           H  
ATOM    127  HE3 LYS     8       6.848  -5.025  -7.290  1.00  0.00           H  
ATOM    128  NZ  LYS     8       6.177  -4.420  -9.214  1.00  0.00           N  
ATOM    129  HZ1 LYS     8       6.046  -3.547  -8.722  1.00  0.00           H  
ATOM    130  HZ2 LYS     8       7.131  -4.392  -9.546  1.00  0.00           H  
ATOM    131  HZ3 LYS     8       5.471  -4.550  -9.925  1.00  0.00           H  
ATOM    132  C   LYS     8       3.512  -4.519  -3.286  1.00  0.00           C  
ATOM    133  O   LYS     8       4.624  -5.042  -3.286  1.00  0.00           O  
ATOM    134  N   TRP     9       2.925  -4.256  -2.116  1.00  0.00           N  
ATOM    135  H   TRP     9       2.010  -3.879  -2.316  1.00  0.00           H  
ATOM    136  CA  TRP     9       3.341  -4.262  -0.728  1.00  0.00           C  
ATOM    137  HA  TRP     9       4.410  -4.045  -0.724  1.00  0.00           H  
ATOM    138  CB  TRP     9       2.625  -3.068  -0.104  1.00  0.00           C  
ATOM    139  HB2 TRP     9       1.589  -3.294   0.148  1.00  0.00           H  
ATOM    140  HB3 TRP     9       2.835  -2.194  -0.721  1.00  0.00           H  
ATOM    141  CG  TRP     9       3.288  -2.462   1.091  1.00  0.00           C  
ATOM    142  CD1 TRP     9       2.925  -2.436   2.393  1.00  0.00           C  
ATOM    143  HD1 TRP     9       1.949  -2.799   2.678  1.00  0.00           H  
ATOM    144  NE1 TRP     9       3.855  -1.845   3.224  1.00  0.00           N  
ATOM    145  HE1 TRP     9       3.885  -1.848   4.234  1.00  0.00           H  
ATOM    146  CE2 TRP     9       4.827  -1.303   2.408  1.00  0.00           C  
ATOM    147  CZ2 TRP     9       5.911  -0.471   2.714  1.00  0.00           C  
ATOM    148  HZ2 TRP     9       6.139  -0.156   3.721  1.00  0.00           H  
ATOM    149  CH2 TRP     9       6.841  -0.141   1.722  1.00  0.00           C  
ATOM    150  HH2 TRP     9       7.725   0.405   2.018  1.00  0.00           H  
ATOM    151  CZ3 TRP     9       6.584  -0.590   0.421  1.00  0.00           C  
ATOM    152  HZ3 TRP     9       7.231  -0.235  -0.368  1.00  0.00           H  
ATOM    153  CE3 TRP     9       5.424  -1.297   0.082  1.00  0.00           C  
ATOM    154  HE3 TRP     9       5.139  -1.465  -0.946  1.00  0.00           H  
ATOM    155  CD2 TRP     9       4.479  -1.620   1.069  1.00  0.00           C  
ATOM    156  C   TRP     9       2.945  -5.593  -0.105  1.00  0.00           C  
ATOM    157  O   TRP     9       3.022  -6.675  -0.682  1.00  0.00           O  
ATOM    158  N   THR    10       2.531  -5.609   1.164  1.00  0.00           N  
ATOM    159  H   THR    10       2.711  -4.794   1.731  1.00  0.00           H  
ATOM    160  CA  THR    10       2.254  -6.874   1.815  1.00  0.00           C  
ATOM    161  HA  THR    10       2.982  -7.667   1.644  1.00  0.00           H  
ATOM    162  CB  THR    10       2.207  -6.622   3.320  1.00  0.00           C  
ATOM    163  HB  THR    10       1.722  -5.667   3.526  1.00  0.00           H  
ATOM    164  CG2 THR    10       1.456  -7.659   4.149  1.00  0.00           C  
ATOM    165 HG21 THR    10       1.581  -7.464   5.214  1.00  0.00           H  
ATOM    166 HG22 THR    10       0.402  -7.468   3.946  1.00  0.00           H  
ATOM    167 HG23 THR    10       1.725  -8.640   3.755  1.00  0.00           H  
ATOM    168  OG1 THR    10       3.460  -6.501   3.954  1.00  0.00           O  
ATOM    169  HG1 THR    10       3.385  -6.097   4.822  1.00  0.00           H  
ATOM    170  C   THR    10       0.889  -7.354   1.344  1.00  0.00           C  
ATOM    171  O   THR    10      -0.172  -6.760   1.524  1.00  0.00           O  
ATOM    172  N   TRP    11       0.906  -8.522   0.699  1.00  0.00           N  
ATOM    173  H   TRP    11       1.723  -9.115   0.734  1.00  0.00           H  
ATOM    174  CA  TRP    11      -0.188  -9.066  -0.080  1.00  0.00           C  
ATOM    175  HA  TRP    11      -0.737  -8.220  -0.495  1.00  0.00           H  
ATOM    176  CB  TRP    11       0.412 -10.010  -1.117  1.00  0.00           C  
ATOM    177  HB2 TRP    11       1.113 -10.710  -0.661  1.00  0.00           H  
ATOM    178  HB3 TRP    11       0.887  -9.368  -1.859  1.00  0.00           H  
ATOM    179  CG  TRP    11      -0.539 -10.928  -1.816  1.00  0.00           C  
ATOM    180  CD1 TRP    11      -1.313 -10.686  -2.898  1.00  0.00           C  
ATOM    181  HD1 TRP    11      -1.337  -9.764  -3.460  1.00  0.00           H  
ATOM    182  NE1 TRP    11      -1.971 -11.786  -3.411  1.00  0.00           N  
ATOM    183  HE1 TRP    11      -2.384 -11.864  -4.330  1.00  0.00           H  
ATOM    184  CE2 TRP    11      -1.957 -12.763  -2.437  1.00  0.00           C  
ATOM    185  CZ2 TRP    11      -2.785 -13.865  -2.191  1.00  0.00           C  
ATOM    186  HZ2 TRP    11      -3.631 -14.012  -2.846  1.00  0.00           H  
ATOM    187  CH2 TRP    11      -2.600 -14.709  -1.089  1.00  0.00           C  
ATOM    188  HH2 TRP    11      -3.315 -15.473  -0.823  1.00  0.00           H  
ATOM    189  CZ3 TRP    11      -1.518 -14.345  -0.278  1.00  0.00           C  
ATOM    190  HZ3 TRP    11      -1.325 -14.936   0.604  1.00  0.00           H  
ATOM    191  CE3 TRP    11      -0.809 -13.146  -0.419  1.00  0.00           C  
ATOM    192  HE3 TRP    11      -0.038 -12.834   0.270  1.00  0.00           H  
ATOM    193  CD2 TRP    11      -1.034 -12.259  -1.484  1.00  0.00           C  
ATOM    194  C   TRP    11      -1.079  -9.752   0.946  1.00  0.00           C  
ATOM    195  O   TRP    11      -0.710 -10.673   1.672  1.00  0.00           O  
ATOM    196  N   LYS    12      -2.344  -9.326   0.949  1.00  0.00           N  
ATOM    197  H   LYS    12      -2.456  -8.339   0.770  1.00  0.00           H  
ATOM    198  CA  LYS    12      -3.470  -9.926   1.636  1.00  0.00           C  
ATOM    199  HA  LYS    12      -3.097 -10.439   2.522  1.00  0.00           H  
ATOM    200  CB  LYS    12      -4.384  -8.814   2.142  1.00  0.00           C  
ATOM    201  HB2 LYS    12      -5.389  -9.112   2.440  1.00  0.00           H  
ATOM    202  HB3 LYS    12      -4.439  -8.009   1.409  1.00  0.00           H  
ATOM    203  CG  LYS    12      -3.799  -8.092   3.352  1.00  0.00           C  
ATOM    204  HG2 LYS    12      -2.889  -7.566   3.064  1.00  0.00           H  
ATOM    205  HG3 LYS    12      -3.691  -8.724   4.233  1.00  0.00           H  
ATOM    206  CD  LYS    12      -4.848  -7.024   3.650  1.00  0.00           C  
ATOM    207  HD2 LYS    12      -5.691  -7.411   4.222  1.00  0.00           H  
ATOM    208  HD3 LYS    12      -5.130  -6.495   2.740  1.00  0.00           H  
ATOM    209  CE  LYS    12      -4.108  -6.019   4.529  1.00  0.00           C  
ATOM    210  HE2 LYS    12      -3.183  -5.635   4.099  1.00  0.00           H  
ATOM    211  HE3 LYS    12      -3.885  -6.553   5.452  1.00  0.00           H  
ATOM    212  NZ  LYS    12      -4.877  -4.802   4.829  1.00  0.00           N  
ATOM    213  HZ1 LYS    12      -5.132  -4.305   3.987  1.00  0.00           H  
ATOM    214  HZ2 LYS    12      -5.718  -4.968   5.362  1.00  0.00           H  
ATOM    215  HZ3 LYS    12      -4.250  -4.263   5.410  1.00  0.00           H  
ATOM    216  C   LYS    12      -4.395 -10.778   0.779  1.00  0.00           C  
ATOM    217  O   LYS    12      -4.483 -11.939   1.172  1.00  0.00           O  
HETATM  218  N   NME    13      -4.832 -10.202  -0.344  1.00  0.00           N  
HETATM  219  H   NME    13      -4.647  -9.239  -0.587  1.00  0.00           H  
HETATM  220  CH3 NME    13      -5.720 -10.866  -1.277  1.00  0.00           C  
HETATM  221 HH31 NME    13      -5.591 -11.946  -1.340  1.00  0.00           H  
HETATM  222 HH32 NME    13      -6.757 -10.886  -0.942  1.00  0.00           H  
HETATM  223 HH33 NME    13      -5.777 -10.358  -2.240  1.00  0.00           H  
TER     224      NME    13 
CONECT  218  216  219  220
CONECT  219  218
CONECT  220  218  221  222  223
CONECT  221  220
CONECT  222  220
CONECT  223  220
END