Mercurial > repos > chemteam > md_converter

comparison test-data/str.gro @ 7:ccfbd956a2d3 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 6ad78fe2018af0202f86c56b83dbbab9f9ee1e51"
author chemteam
date Thu, 11 Mar 2021 19:57:47 +0000
parents acce5039ece7
children
comparison
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6:795e3abe95f0 7:ccfbd956a2d3
1 VILLIN
2 731
3 42LEU N 1 -0.740 0.981 0.791
4 42LEU CA 2 -0.643 0.930 0.699
5 42LEU C 3 -0.500 0.953 0.746
6 42LEU O 4 -0.481 1.044 0.827
7 42LEU CB 5 -0.659 1.007 0.564
8 42LEU CG 6 -0.788 0.986 0.487
9 42LEU CD1 7 -0.795 1.079 0.365
10 42LEU CD2 8 -0.797 0.842 0.442
11 42LEU H1 9 -0.822 0.966 0.760
12 42LEU H2 10 -0.727 1.069 0.802
13 42LEU H3 11 -0.730 0.940 0.870
14 42LEU HA 12 -0.658 0.834 0.685
15 42LEU HB2 13 -0.650 1.101 0.582
16 42LEU HB3 14 -0.586 0.981 0.506
17 42LEU HG 15 -0.864 1.006 0.546
18 42LEU HD11 16 -0.790 1.170 0.394
19 42LEU HD12 17 -0.878 1.065 0.319
20 42LEU HD13 18 -0.722 1.060 0.306
21 42LEU HD21 19 -0.879 0.828 0.394
22 42LEU HD22 20 -0.795 0.784 0.519
23 42LEU HD23 21 -0.723 0.822 0.385
24 43SER N 22 -0.403 0.881 0.699
25 43SER CA 23 -0.263 0.912 0.722
26 43SER C 24 -0.233 1.045 0.654
27 43SER O 25 -0.305 1.093 0.565
28 43SER CB 26 -0.173 0.802 0.664
29 43SER OG 27 -0.181 0.807 0.525
30 43SER H 28 -0.423 0.812 0.652
31 43SER HA 29 -0.247 0.920 0.818
32 43SER HB2 30 -0.081 0.816 0.693
33 43SER HB3 31 -0.202 0.715 0.696
34 43SER HG 32 -0.133 0.749 0.493
35 44ASP N 33 -0.121 1.103 0.695
36 44ASP CA 34 -0.081 1.231 0.640
37 44ASP C 35 -0.048 1.212 0.492
38 44ASP O 36 -0.073 1.299 0.410
39 44ASP CB 37 0.029 1.300 0.719
40 44ASP CG 38 -0.016 1.358 0.853
41 44ASP OD1 39 -0.138 1.354 0.874
42 44ASP OD2 40 0.074 1.401 0.928
43 44ASP H 41 -0.072 1.064 0.754
44 44ASP HA 42 -0.160 1.290 0.644
45 44ASP HB2 43 0.100 1.236 0.736
46 44ASP HB3 44 0.066 1.372 0.665
47 45GLU N 45 0.010 1.094 0.461
48 45GLU CA 46 0.038 1.065 0.322
49 45GLU C 47 -0.089 1.054 0.238
50 45GLU O 48 -0.097 1.106 0.126
51 45GLU CB 49 0.125 0.938 0.310
52 45GLU CB 50 0.118 0.932 0.316
53 45GLU CG 51 0.273 0.969 0.327
54 45GLU CG 52 0.248 0.934 0.389
55 45GLU CD 53 0.328 1.060 0.220
56 45GLU CD 54 0.260 0.919 0.537
57 45GLU OE1 55 0.336 1.020 0.101
58 45GLU OE1 56 0.381 0.911 0.577
59 45GLU OE2 57 0.367 1.175 0.251
60 45GLU OE2 58 0.163 0.915 0.615
61 45GLU H 59 0.030 1.038 0.522
62 45GLU HA 60 0.090 1.140 0.286
63 45GLU HB2 61 0.098 0.874 0.377
64 45GLU HB2 62 0.063 0.861 0.354
65 45GLU HB3 63 0.111 0.897 0.223
66 45GLU HB3 64 0.134 0.909 0.223
67 45GLU HG2 65 0.287 1.010 0.414
68 45GLU HG2 66 0.302 0.863 0.349
69 45GLU HG3 67 0.323 0.886 0.326
70 45GLU HG3 68 0.291 1.018 0.366
71 46ASP N 69 -0.190 0.980 0.287
72 46ASP CA 70 -0.314 0.971 0.217
73 46ASP C 71 -0.381 1.107 0.204
74 46ASP O 72 -0.443 1.134 0.101
75 46ASP CB 73 -0.409 0.871 0.278
76 46ASP CG 74 -0.376 0.725 0.265
77 46ASP OD1 75 -0.276 0.696 0.195
78 46ASP OD2 76 -0.446 0.636 0.321
79 46ASP H 77 -0.180 0.938 0.362
80 46ASP HA 78 -0.294 0.940 0.126
81 46ASP HB2 79 -0.416 0.891 0.373
82 46ASP HB3 80 -0.497 0.885 0.240
83 47PHE N 81 -0.378 1.187 0.307
84 47PHE CA 82 -0.440 1.319 0.299
85 47PHE C 83 -0.382 1.400 0.186
86 47PHE O 84 -0.452 1.463 0.108
87 47PHE CB 85 -0.419 1.391 0.436
88 47PHE CG 86 -0.489 1.527 0.443
89 47PHE CD1 87 -0.438 1.638 0.384
90 47PHE CD2 88 -0.610 1.535 0.509
91 47PHE CE1 89 -0.501 1.758 0.386
92 47PHE CE2 90 -0.676 1.654 0.512
93 47PHE CZ 91 -0.624 1.765 0.450
94 47PHE H 92 -0.339 1.163 0.380
95 47PHE HA 93 -0.537 1.308 0.283
96 47PHE HB2 94 -0.453 1.334 0.506
97 47PHE HB3 95 -0.324 1.403 0.451
98 47PHE HD1 96 -0.356 1.631 0.342
99 47PHE HD2 97 -0.646 1.461 0.551
100 47PHE HE1 98 -0.463 1.833 0.345
101 47PHE HE2 99 -0.757 1.660 0.557
102 47PHE HZ 100 -0.672 1.845 0.450
103 48LYS N 101 -0.244 1.402 0.181
104 48LYS CA 102 -0.181 1.477 0.075
105 48LYS C 103 -0.219 1.423 -0.064
106 48LYS O 104 -0.234 1.501 -0.156
107 48LYS CB 105 -0.029 1.474 0.091
108 48LYS CG 106 0.050 1.549 -0.016
109 48LYS CD 107 0.200 1.546 0.001
110 48LYS CE 108 0.264 1.555 -0.137
111 48LYS NZ 109 0.412 1.543 -0.132
112 48LYS H 110 -0.197 1.360 0.239
113 48LYS HA 111 -0.211 1.570 0.082
114 48LYS HB2 112 -0.007 1.512 0.177
115 48LYS HB3 113 -0.000 1.382 0.091
116 48LYS HG2 114 0.029 1.510 -0.103
117 48LYS HG3 115 0.021 1.641 -0.018
118 48LYS HD2 116 0.229 1.621 0.056
119 48LYS HD3 117 0.227 1.464 0.045
120 48LYS HE2 118 0.229 1.484 -0.193
121 48LYS HE3 119 0.240 1.639 -0.178
122 48LYS HZ1 120 0.445 1.545 -0.215
123 48LYS HZ2 121 0.435 1.467 -0.093
124 48LYS HZ3 122 0.446 1.612 -0.086
125 49ALA N 123 -0.230 1.293 -0.078
126 49ALA CA 124 -0.271 1.234 -0.205
127 49ALA C 125 -0.412 1.279 -0.242
128 49ALA O 126 -0.440 1.317 -0.357
129 49ALA CB 127 -0.264 1.083 -0.197
130 49ALA H 128 -0.213 1.242 -0.012
131 49ALA HA 129 -0.209 1.265 -0.275
132 49ALA HB1 130 -0.175 1.056 -0.174
133 49ALA HB2 131 -0.289 1.046 -0.281
134 49ALA HB3 132 -0.325 1.052 -0.129
135 50VAL N 133 -0.504 1.270 -0.146
136 50VAL CA 134 -0.646 1.303 -0.175
137 50VAL C 135 -0.665 1.452 -0.204
138 50VAL O 136 -0.731 1.491 -0.303
139 50VAL CB 137 -0.737 1.256 -0.062
140 50VAL CG1 138 -0.879 1.309 -0.080
141 50VAL CG2 139 -0.741 1.101 -0.055
142 50VAL H 140 -0.481 1.245 -0.066
143 50VAL HA 141 -0.672 1.254 -0.256
144 50VAL HB 142 -0.702 1.289 0.023
145 50VAL HG11 143 -0.934 1.279 -0.007
146 50VAL HG12 144 -0.915 1.278 -0.163
147 50VAL HG13 145 -0.877 1.405 -0.080
148 50VAL HG21 146 -0.651 1.068 -0.044
149 50VAL HG22 147 -0.778 1.066 -0.137
150 50VAL HG23 148 -0.795 1.074 0.019
151 51PHE N 149 -0.605 1.538 -0.122
152 51PHE CA 150 -0.635 1.681 -0.132
153 51PHE C 151 -0.528 1.763 -0.205
154 51PHE O 152 -0.552 1.883 -0.226
155 51PHE CB 153 -0.654 1.740 0.014
156 51PHE CG 154 -0.780 1.678 0.076
157 51PHE CD1 155 -0.903 1.718 0.030
158 51PHE CD2 156 -0.775 1.583 0.174
159 51PHE CE1 157 -1.020 1.664 0.079
160 51PHE CE2 158 -0.892 1.525 0.228
161 51PHE CZ 159 -1.015 1.567 0.181
162 51PHE H 160 -0.549 1.510 -0.064
163 51PHE HA 161 -0.719 1.691 -0.180
164 51PHE HB2 162 -0.576 1.719 0.068
165 51PHE HB3 163 -0.663 1.836 0.009
166 51PHE HD1 164 -0.908 1.784 -0.036
167 51PHE HD2 165 -0.693 1.556 0.207
168 51PHE HE1 166 -1.102 1.692 0.045
169 51PHE HE2 167 -0.886 1.459 0.293
170 51PHE HZ 168 -1.094 1.533 0.216
171 52GLY N 169 -0.416 1.702 -0.240
172 52GLY CA 170 -0.315 1.773 -0.316
173 52GLY C 171 -0.234 1.875 -0.244
174 52GLY O 172 -0.171 1.962 -0.307
175 52GLY H 173 -0.403 1.620 -0.218
176 52GLY HA2 174 -0.255 1.708 -0.354
177 52GLY HA3 175 -0.359 1.818 -0.390
178 53MET N 176 -0.232 1.867 -0.110
179 53MET CA 177 -0.154 1.956 -0.026
180 53MET C 178 -0.148 1.893 0.112
181 53MET O 179 -0.228 1.801 0.141
182 53MET CB 180 -0.211 2.097 -0.023
183 53MET CG 181 -0.342 2.107 0.054
184 53MET SD 182 -0.417 2.271 0.046
185 53MET CE 183 -0.481 2.271 -0.119
186 53MET H 184 -0.280 1.806 -0.072
187 53MET HA 185 -0.063 1.960 -0.062
188 53MET HB2 186 -0.146 2.157 0.017
189 53MET HB3 187 -0.226 2.127 -0.114
190 53MET HG2 188 -0.404 2.042 0.018
191 53MET HG3 189 -0.325 2.084 0.147
192 53MET HE1 190 -0.524 2.354 -0.137
193 53MET HE2 191 -0.544 2.199 -0.129
194 53MET HE3 192 -0.409 2.258 -0.181
195 54THR N 193 -0.058 1.940 0.195
196 54THR CA 194 -0.052 1.889 0.330
197 54THR C 195 -0.171 1.935 0.417
198 54THR O 196 -0.238 2.035 0.386
199 54THR CB 197 0.079 1.927 0.401
200 54THR OG1 198 0.081 2.071 0.404
201 54THR CG2 199 0.207 1.880 0.329
202 54THR H 200 -0.004 2.001 0.169
203 54THR HA 201 -0.055 1.791 0.325
204 54THR HB 202 0.079 1.893 0.492
205 54THR HG1 203 0.149 2.096 0.442
206 54THR HG21 204 0.284 1.907 0.379
207 54THR HG22 205 0.210 1.919 0.241
208 54THR HG23 206 0.205 1.784 0.321
209 55ARG N 207 -0.189 1.868 0.528
210 55ARG CA 208 -0.284 1.916 0.629
211 55ARG C 209 -0.256 2.059 0.673
212 55ARG O 210 -0.349 2.136 0.690
213 55ARG CB 211 -0.278 1.831 0.753
214 55ARG CG 212 -0.322 1.690 0.741
215 55ARG CD 213 -0.340 1.638 0.887
216 55ARG NE 214 -0.361 1.495 0.860
217 55ARG CZ 215 -0.484 1.447 0.847
218 55ARG NH1 216 -0.593 1.522 0.861
219 55ARG NH2 217 -0.493 1.319 0.819
220 55ARG H 218 -0.146 1.796 0.541
221 55ARG HA 219 -0.374 1.911 0.592
222 55ARG HB2 220 -0.187 1.831 0.786
223 55ARG HB3 221 -0.333 1.873 0.822
224 55ARG HG2 222 -0.406 1.684 0.693
225 55ARG HG3 223 -0.255 1.637 0.695
226 55ARG HD2 224 -0.261 1.653 0.941
227 55ARG HD3 225 -0.418 1.678 0.930
228 55ARG HE 226 -0.293 1.443 0.852
229 55ARG HH11 227 -0.671 1.488 0.851
230 55ARG HH12 228 -0.586 1.606 0.879
231 55ARG HH21 229 -0.570 1.282 0.809
232 55ARG HH22 230 -0.421 1.272 0.811
233 56SER N 231 -0.128 2.089 0.692
234 56SER CA 232 -0.095 2.223 0.734
235 56SER C 233 -0.142 2.325 0.631
236 56SER O 234 -0.189 2.432 0.667
237 56SER CB 235 0.057 2.231 0.753
238 56SER CB 236 0.056 2.237 0.758
239 56SER OG 237 0.081 2.360 0.805
240 56SER OG 238 0.133 2.244 0.640
241 56SER H 239 -0.067 2.030 0.680
242 56SER HA 240 -0.139 2.241 0.820
243 56SER HB2 241 0.088 2.163 0.815
244 56SER HB2 242 0.072 2.317 0.811
245 56SER HB3 243 0.103 2.219 0.669
246 56SER HB3 244 0.086 2.161 0.810
247 56SER HG 245 0.057 2.416 0.750
248 56SER HG 246 0.121 2.177 0.596
249 57ALA N 247 -0.118 2.297 0.503
250 57ALA CA 248 -0.161 2.389 0.399
251 57ALA C 249 -0.310 2.406 0.398
252 57ALA O 250 -0.367 2.516 0.385
253 57ALA CB 251 -0.108 2.334 0.265
254 57ALA H 252 -0.078 2.224 0.482
255 57ALA HA 253 -0.119 2.476 0.415
256 57ALA HB1 254 -0.013 2.324 0.269
257 57ALA HB2 255 -0.131 2.394 0.194
258 57ALA HB3 256 -0.148 2.248 0.248
259 58PHE N 257 -0.378 2.289 0.403
260 58PHE CA 258 -0.525 2.289 0.395
261 58PHE C 259 -0.589 2.370 0.506
262 58PHE O 260 -0.692 2.436 0.488
263 58PHE CB 261 -0.567 2.141 0.394
264 58PHE CG 262 -0.711 2.110 0.361
265 58PHE CD1 263 -0.811 2.097 0.454
266 58PHE CD2 264 -0.746 2.091 0.229
267 58PHE CE1 265 -0.938 2.058 0.419
268 58PHE CE2 266 -0.870 2.054 0.188
269 58PHE CZ 267 -0.968 2.038 0.286
270 58PHE H 268 -0.335 2.215 0.411
271 58PHE HA 269 -0.551 2.329 0.309
272 58PHE HB2 270 -0.510 2.094 0.330
273 58PHE HB3 271 -0.548 2.104 0.482
274 58PHE HD1 272 -0.792 2.114 0.544
275 58PHE HD2 273 -0.681 2.103 0.164
276 58PHE HE1 274 -1.003 2.046 0.484
277 58PHE HE2 275 -0.889 2.039 0.098
278 58PHE HZ 276 -1.054 2.014 0.262
279 59ALA N 277 -0.524 2.366 0.624
280 59ALA CA 278 -0.574 2.433 0.739
281 59ALA C 279 -0.572 2.586 0.725
282 59ALA O 280 -0.636 2.658 0.803
283 59ALA CB 281 -0.497 2.387 0.863
284 59ALA H 282 -0.451 2.321 0.630
285 59ALA HA 283 -0.668 2.406 0.751
286 59ALA HB1 284 -0.501 2.291 0.869
287 59ALA HB2 285 -0.537 2.426 0.942
288 59ALA HB3 286 -0.406 2.416 0.856
289 60ASN N 287 -0.499 2.638 0.626
290 60ASN CA 288 -0.499 2.781 0.596
291 60ASN C 289 -0.616 2.826 0.507
292 60ASN O 290 -0.637 2.947 0.496
293 60ASN CB 291 -0.367 2.824 0.530
294 60ASN CG 292 -0.245 2.817 0.621
295 60ASN OD1 293 -0.259 2.808 0.743
296 60ASN ND2 294 -0.123 2.831 0.567
297 60ASN H 295 -0.450 2.585 0.578
298 60ASN HA 296 -0.507 2.828 0.681
299 60ASN HB2 297 -0.350 2.768 0.453
300 60ASN HB3 298 -0.376 2.915 0.499
301 60ASN HD21 299 -0.054 2.833 0.618
302 60ASN HD22 300 -0.114 2.838 0.482
303 61LEU N 301 -0.689 2.734 0.449
304 61LEU CA 302 -0.801 2.771 0.366
305 61LEU C 303 -0.916 2.816 0.453
306 61LEU O 304 -0.926 2.780 0.572
307 61LEU CB 305 -0.841 2.653 0.278
308 61LEU CG 306 -0.736 2.599 0.185
309 61LEU CD1 307 -0.785 2.472 0.120
310 61LEU CD2 308 -0.700 2.701 0.079
311 61LEU H 309 -0.670 2.651 0.461
312 61LEU HA 310 -0.774 2.845 0.309
313 61LEU HB2 311 -0.870 2.581 0.336
314 61LEU HB3 312 -0.918 2.680 0.225
315 61LEU HG 313 -0.655 2.578 0.237
316 61LEU HD11 314 -0.718 2.438 0.061
317 61LEU HD12 315 -0.865 2.490 0.071
318 61LEU HD13 316 -0.804 2.407 0.188
319 61LEU HD21 317 -0.632 2.664 0.021
320 61LEU HD22 318 -0.666 2.780 0.121
321 61LEU HD23 319 -0.778 2.722 0.027
322 62PRO N 320 -1.012 2.892 0.399
323 62PRO CA 321 -1.134 2.928 0.478
324 62PRO C 322 -1.200 2.805 0.533
325 62PRO O 323 -1.201 2.697 0.469
326 62PRO CB 324 -1.223 3.000 0.375
327 62PRO CG 325 -1.127 3.054 0.273
328 62PRO CD 326 -1.018 2.949 0.263
329 62PRO HA 327 -1.110 2.990 0.550
330 62PRO HB2 328 -1.286 2.938 0.334
331 62PRO HB3 329 -1.273 3.072 0.417
332 62PRO HG2 330 -1.171 3.067 0.187
333 62PRO HG3 331 -1.090 3.139 0.302
334 62PRO HD2 332 -1.041 2.882 0.198
335 62PRO HD3 333 -0.933 2.989 0.238
336 63LEU N 334 -1.259 2.816 0.649
337 63LEU CA 335 -1.321 2.699 0.710
338 63LEU C 336 -1.430 2.640 0.623
339 63LEU O 337 -1.443 2.518 0.614
340 63LEU CB 338 -1.375 2.730 0.849
341 63LEU CG 339 -1.272 2.785 0.947
342 63LEU CD1 340 -1.327 2.793 1.089
343 63LEU CD2 341 -1.143 2.703 0.948
344 63LEU H 342 -1.262 2.891 0.689
345 63LEU HA 343 -1.251 2.631 0.720
346 63LEU HB2 344 -1.447 2.794 0.841
347 63LEU HB3 345 -1.413 2.648 0.886
348 63LEU HG 346 -1.250 2.876 0.919
349 63LEU HD11 347 -1.260 2.828 1.148
350 63LEU HD12 348 -1.353 2.705 1.118
351 63LEU HD13 349 -1.404 2.850 1.090
352 63LEU HD21 350 -1.107 2.699 0.859
353 63LEU HD22 351 -1.161 2.615 0.980
354 63LEU HD23 352 -1.079 2.746 1.006
355 64TRP N 353 -1.514 2.721 0.563
356 64TRP CA 354 -1.621 2.669 0.479
357 64TRP C 355 -1.563 2.594 0.361
358 64TRP O 356 -1.622 2.498 0.310
359 64TRP CB 357 -1.720 2.774 0.430
360 64TRP CB 358 -1.707 2.788 0.430
361 64TRP CG 359 -1.650 2.872 0.343
362 64TRP CG 360 -1.803 2.819 0.543
363 64TRP CD1 361 -1.596 2.993 0.377
364 64TRP CD1 362 -1.780 2.905 0.646
365 64TRP CD2 363 -1.626 2.855 0.203
366 64TRP CD2 364 -1.933 2.764 0.565
367 64TRP NE1 365 -1.539 3.057 0.272
368 64TRP NE1 366 -1.887 2.908 0.730
369 64TRP CE2 367 -1.557 2.971 0.162
370 64TRP CE2 368 -1.983 2.822 0.682
371 64TRP CE3 369 -1.658 2.752 0.113
372 64TRP CE3 370 -2.011 2.672 0.495
373 64TRP CZ2 371 -1.518 2.985 0.027
374 64TRP CZ2 372 -2.109 2.790 0.732
375 64TRP CZ3 373 -1.618 2.768 -0.019
376 64TRP CZ3 374 -2.136 2.639 0.544
377 64TRP CH2 375 -1.549 2.884 -0.059
378 64TRP CH2 376 -2.184 2.698 0.661
379 64TRP H 377 -1.506 2.806 0.574
380 64TRP HA 378 -1.671 2.604 0.533
381 64TRP HB2 379 -1.791 2.731 0.380
382 64TRP HB2 380 -1.651 2.865 0.411
383 64TRP HB3 381 -1.760 2.820 0.506
384 64TRP HB3 382 -1.755 2.764 0.350
385 64TRP HD1 383 -1.599 3.028 0.463
386 64TRP HD1 384 -1.703 2.955 0.657
387 64TRP HE1 385 -1.501 3.134 0.273
388 64TRP HE1 386 -1.894 2.956 0.801
389 64TRP HE3 387 -1.701 2.681 0.134
390 64TRP HE3 388 -1.979 2.632 0.417
391 64TRP HZ2 389 -1.470 3.069 0.005
392 64TRP HZ2 390 -2.138 2.831 0.811
393 64TRP HZ3 391 -1.632 2.715 -0.089
394 64TRP HZ3 392 -2.192 2.580 0.504
395 64TRP HH2 393 -1.519 2.907 -0.149
396 64TRP HH2 394 -2.267 2.680 0.698
397 65LYS N 395 -1.449 2.639 0.313
398 65LYS CA 396 -1.384 2.575 0.197
399 65LYS C 397 -1.324 2.441 0.234
400 65LYS O 398 -1.332 2.345 0.160
401 65LYS CB 399 -1.280 2.665 0.135
402 65LYS CG 400 -1.232 2.614 0.001
403 65LYS CD 401 -1.181 2.721 -0.090
404 65LYS CE 402 -1.176 2.674 -0.234
405 65LYS NZ 403 -1.121 2.782 -0.317
406 65LYS H 404 -1.410 2.706 0.351
407 65LYS HA 405 -1.453 2.558 0.129
408 65LYS HB2 406 -1.318 2.754 0.123
409 65LYS HB3 407 -1.205 2.672 0.195
410 65LYS HG2 408 -1.161 2.549 0.016
411 65LYS HG3 409 -1.305 2.568 -0.043
412 65LYS HD2 410 -1.238 2.799 -0.083
413 65LYS HD3 411 -1.092 2.747 -0.062
414 65LYS HE2 412 -1.119 2.596 -0.241
415 65LYS HE3 413 -1.265 2.651 -0.265
416 65LYS HZ1 414 -1.118 2.756 -0.402
417 65LYS HZ2 415 -1.039 2.803 -0.290
418 65LYS HZ3 416 -1.174 2.854 -0.310
419 66GLN N 417 -1.262 2.434 0.354
420 66GLN CA 418 -1.215 2.304 0.403
421 66GLN C 419 -1.331 2.206 0.411
422 66GLN O 420 -1.319 2.091 0.367
423 66GLN CB 421 -1.154 2.319 0.540
424 66GLN CG 422 -1.027 2.404 0.545
425 66GLN CD 423 -0.972 2.414 0.684
426 66GLN OE1 424 -0.966 2.315 0.757
427 66GLN NE2 425 -0.928 2.534 0.722
428 66GLN H 426 -1.249 2.505 0.401
429 66GLN HA 427 -1.147 2.268 0.342
430 66GLN HB2 428 -1.220 2.359 0.599
431 66GLN HB3 429 -1.134 2.231 0.574
432 66GLN HG2 430 -0.960 2.364 0.487
433 66GLN HG3 431 -1.046 2.493 0.511
434 66GLN HE21 432 -0.893 2.545 0.800
435 66GLN HE22 433 -0.933 2.601 0.668
436 67GLN N 434 -1.445 2.250 0.464
437 67GLN CA 435 -1.562 2.164 0.473
438 67GLN C 436 -1.606 2.119 0.334
439 67GLN O 437 -1.633 2.002 0.310
440 67GLN CB 438 -1.677 2.229 0.551
441 67GLN CG 439 -1.796 2.137 0.564
442 67GLN CD 440 -1.919 2.200 0.629
443 67GLN OE1 441 -1.961 2.308 0.589
444 67GLN NE2 442 -1.974 2.134 0.729
445 67GLN H 443 -1.450 2.331 0.493
446 67GLN HA 444 -1.536 2.083 0.523
447 67GLN HB2 445 -1.645 2.253 0.640
448 67GLN HB3 446 -1.704 2.310 0.506
449 67GLN HG2 447 -1.821 2.106 0.475
450 67GLN HG3 448 -1.770 2.059 0.616
451 67GLN HE21 449 -2.043 2.166 0.769
452 67GLN HE22 450 -1.941 2.059 0.754
453 68HIS N 451 -1.617 2.213 0.242
454 68HIS CA 452 -1.658 2.183 0.105
455 68HIS C 453 -1.566 2.083 0.039
456 68HIS O 454 -1.611 1.987 -0.023
457 68HIS CB 455 -1.650 2.312 0.022
458 68HIS CB 456 -1.671 2.313 0.026
459 68HIS CG 457 -1.636 2.311 -0.127
460 68HIS CG 458 -1.749 2.269 -0.094
461 68HIS ND1 459 -1.536 2.347 -0.214
462 68HIS ND1 460 -1.709 2.301 -0.221
463 68HIS CD2 461 -1.732 2.263 -0.211
464 68HIS CD2 462 -1.857 2.192 -0.110
465 68HIS CE1 463 -1.566 2.329 -0.340
466 68HIS CE1 464 -1.796 2.249 -0.306
467 68HIS NE2 465 -1.688 2.278 -0.339
468 68HIS NE2 466 -1.891 2.180 -0.240
469 68HIS H 467 -1.600 2.295 0.263
470 68HIS HA 468 -1.749 2.149 0.105
471 68HIS HB2 469 -1.730 2.363 0.042
472 68HIS HB2 470 -1.719 2.381 0.077
473 68HIS HB3 471 -1.575 2.363 0.056
474 68HIS HB3 472 -1.584 2.348 0.001
475 68HIS HD1 473 -1.461 2.378 -0.188
476 68HIS HD1 474 -1.640 2.347 -0.243
477 68HIS HD2 475 -1.814 2.227 -0.185
478 68HIS HD2 476 -1.903 2.152 -0.040
479 68HIS HE1 477 -1.513 2.347 -0.415
480 68HIS HE1 478 -1.793 2.259 -0.398
481 69LEU N 479 -1.435 2.105 0.049
482 69LEU CA 480 -1.342 2.019 -0.021
483 69LEU C 481 -1.347 1.879 0.035
484 69LEU O 482 -1.336 1.780 -0.040
485 69LEU CB 483 -1.199 2.078 -0.017
486 69LEU CG 484 -1.177 2.208 -0.098
487 69LEU CD1 485 -1.042 2.271 -0.064
488 69LEU CD2 486 -1.192 2.188 -0.246
489 69LEU H 487 -1.406 2.171 0.097
490 69LEU HA 488 -1.370 2.015 -0.115
491 69LEU HB2 489 -1.176 2.096 0.075
492 69LEU HB3 490 -1.138 2.011 -0.050
493 69LEU HG 491 -1.246 2.272 -0.071
494 69LEU HD11 492 -1.035 2.282 0.032
495 69LEU HD12 493 -1.034 2.356 -0.106
496 69LEU HD13 494 -0.971 2.213 -0.094
497 69LEU HD21 495 -1.278 2.148 -0.264
498 69LEU HD22 496 -1.123 2.129 -0.277
499 69LEU HD23 497 -1.185 2.272 -0.291
500 70LYS N 498 -1.360 1.867 0.165
501 70LYS CA 499 -1.373 1.736 0.226
502 70LYS C 500 -1.503 1.666 0.183
503 70LYS O 501 -1.504 1.549 0.142
504 70LYS CB 502 -1.364 1.742 0.378
505 70LYS CG 503 -1.224 1.773 0.423
506 70LYS CD 504 -1.207 1.761 0.571
507 70LYS CE 505 -1.097 1.678 0.623
508 70LYS NZ 506 -1.079 1.721 0.764
509 70LYS H 507 -1.362 1.938 0.215
510 70LYS HA 508 -1.298 1.682 0.194
511 70LYS HB2 509 -1.424 1.810 0.411
512 70LYS HB3 510 -1.391 1.656 0.415
513 70LYS HG2 511 -1.162 1.712 0.379
514 70LYS HG3 512 -1.201 1.863 0.396
515 70LYS HD2 513 -1.197 1.850 0.606
516 70LYS HD3 514 -1.290 1.725 0.606
517 70LYS HE2 515 -1.120 1.584 0.618
518 70LYS HE3 516 -1.016 1.693 0.572
519 70LYS HZ1 517 -1.013 1.674 0.801
520 70LYS HZ2 518 -1.154 1.707 0.809
521 70LYS HZ3 519 -1.058 1.808 0.766
522 71LYS N 520 -1.615 1.737 0.187
523 71LYS CA 521 -1.742 1.676 0.147
524 71LYS C 522 -1.739 1.635 -0.001
525 71LYS O 523 -1.796 1.532 -0.036
526 71LYS CB 524 -1.858 1.769 0.183
527 71LYS CG 525 -1.875 1.772 0.338
528 71LYS CD 526 -1.996 1.842 0.393
529 71LYS CE 527 -2.027 1.823 0.541
530 71LYS NZ 528 -2.165 1.877 0.567
531 71LYS H 529 -1.613 1.819 0.214
532 71LYS HA 530 -1.753 1.594 0.199
533 71LYS HB2 531 -1.839 1.859 0.151
534 71LYS HB3 532 -1.939 1.738 0.141
535 71LYS HG2 533 -1.877 1.680 0.369
536 71LYS HG3 534 -1.796 1.814 0.376
537 71LYS HD2 535 -1.985 1.937 0.377
538 71LYS HD3 536 -2.073 1.812 0.343
539 71LYS HE2 537 -2.023 1.729 0.564
540 71LYS HE3 538 -1.962 1.870 0.595
541 71LYS HZ1 539 -2.185 1.867 0.653
542 71LYS HZ2 540 -2.224 1.833 0.517
543 71LYS HZ3 541 -2.167 1.964 0.545
544 72GLU N 542 -1.680 1.716 -0.086
545 72GLU CA 543 -1.670 1.681 -0.226
546 72GLU C 544 -1.596 1.549 -0.248
547 72GLU O 545 -1.624 1.482 -0.347
548 72GLU CB 546 -1.602 1.792 -0.306
549 72GLU CG 547 -1.687 1.914 -0.338
550 72GLU CD 548 -1.805 1.882 -0.426
551 72GLU OE1 549 -1.926 1.905 -0.389
552 72GLU OE2 550 -1.782 1.830 -0.539
553 72GLU H 551 -1.646 1.790 -0.058
554 72GLU HA 552 -1.761 1.670 -0.261
555 72GLU HB2 553 -1.524 1.821 -0.257
556 72GLU HB3 554 -1.572 1.754 -0.390
557 72GLU HG2 555 -1.719 1.953 -0.255
558 72GLU HG3 556 -1.632 1.981 -0.382
559 73LYS N 557 -1.504 1.514 -0.159
560 73LYS CA 558 -1.424 1.393 -0.167
561 73LYS C 559 -1.488 1.282 -0.081
562 73LYS O 560 -1.433 1.173 -0.064
563 73LYS CB 561 -1.279 1.419 -0.128
564 73LYS CG 562 -1.193 1.502 -0.221
565 73LYS CD 563 -1.155 1.431 -0.348
566 73LYS CE 564 -1.065 1.513 -0.441
567 73LYS NZ 565 -1.135 1.626 -0.501
568 73LYS H 566 -1.491 1.566 -0.092
569 73LYS HA 567 -1.425 1.362 -0.260
570 73LYS HB2 568 -1.279 1.463 -0.041
571 73LYS HB3 569 -1.236 1.333 -0.116
572 73LYS HG2 570 -1.241 1.583 -0.243
573 73LYS HG3 571 -1.112 1.527 -0.174
574 73LYS HD2 572 -1.110 1.349 -0.325
575 73LYS HD3 573 -1.237 1.408 -0.396
576 73LYS HE2 574 -0.989 1.545 -0.391
577 73LYS HE3 575 -1.032 1.455 -0.512
578 73LYS HZ1 576 -1.080 1.669 -0.555
579 73LYS HZ2 577 -1.163 1.681 -0.437
580 73LYS HZ3 578 -1.205 1.596 -0.548
581 74GLY N 579 -1.608 1.304 -0.028
582 74GLY CA 580 -1.675 1.206 0.053
583 74GLY C 581 -1.622 1.182 0.194
584 74GLY O 582 -1.658 1.075 0.249
585 74GLY H 583 -1.646 1.380 -0.042
586 74GLY HA2 584 -1.768 1.232 0.060
587 74GLY HA3 585 -1.673 1.121 0.005
588 75LEU N 586 -1.549 1.279 0.247
589 75LEU CA 587 -1.484 1.280 0.379
590 75LEU C 588 -1.543 1.387 0.470
591 75LEU O 589 -1.618 1.476 0.425
592 75LEU CB 590 -1.331 1.299 0.365
593 75LEU CG 591 -1.260 1.188 0.287
594 75LEU CD1 592 -1.130 1.223 0.217
595 75LEU CD2 593 -1.224 1.075 0.387
596 75LEU H 594 -1.540 1.350 0.199
597 75LEU HA 595 -1.500 1.193 0.421
598 75LEU HB2 596 -1.314 1.383 0.321
599 75LEU HB3 597 -1.292 1.304 0.454
600 75LEU HG 598 -1.323 1.152 0.221
601 75LEU HD11 599 -1.098 1.146 0.169
602 75LEU HD12 600 -1.065 1.250 0.282
603 75LEU HD13 601 -1.146 1.294 0.155
604 75LEU HD21 602 -1.302 1.049 0.436
605 75LEU HD22 603 -1.156 1.107 0.448
606 75LEU HD23 604 -1.189 1.000 0.338
607 76PHE N 605 -1.510 1.379 0.599
608 76PHE CA 606 -1.567 1.456 0.708
609 76PHE C 607 -1.460 1.545 0.769
610 76PHE O 608 -1.348 1.493 0.760
611 76PHE CB 609 -1.618 1.366 0.821
612 76PHE CB 610 -1.621 1.372 0.822
613 76PHE CG 611 -1.735 1.279 0.780
614 76PHE CG 612 -1.723 1.263 0.817
615 76PHE CD1 613 -1.739 1.145 0.814
616 76PHE CD1 614 -1.682 1.130 0.829
617 76PHE CD2 615 -1.838 1.336 0.707
618 76PHE CD2 616 -1.859 1.286 0.801
619 76PHE CE1 617 -1.847 1.068 0.777
620 76PHE CE1 618 -1.770 1.024 0.827
621 76PHE CE2 619 -1.946 1.258 0.667
622 76PHE CE2 620 -1.948 1.180 0.800
623 76PHE CZ 621 -1.948 1.125 0.702
624 76PHE CZ 622 -1.906 1.049 0.814
625 76PHE OXT 623 -1.490 1.649 0.830
626 76PHE H 624 -1.449 1.323 0.620
627 76PHE HA 625 -1.641 1.511 0.674
628 76PHE HB2 626 -1.545 1.309 0.851
629 76PHE HB2 627 -1.543 1.332 0.863
630 76PHE HB3 628 -1.644 1.422 0.896
631 76PHE HB3 629 -1.656 1.436 0.886
632 76PHE HD1 630 -1.670 1.108 0.863
633 76PHE HD1 631 -1.591 1.113 0.840
634 76PHE HD2 632 -1.835 1.426 0.684
635 76PHE HD2 633 -1.890 1.373 0.791
636 76PHE HE1 634 -1.851 0.978 0.802
637 76PHE HE1 635 -1.738 0.937 0.835
638 76PHE HE2 636 -2.016 1.295 0.618
639 76PHE HE2 637 -2.039 1.198 0.789
640 76PHE HZ 638 -2.020 1.072 0.675
641 76PHE HZ 639 -1.967 0.980 0.815
642 77SO4 S 640 -0.908 1.378 0.726
643 77SO4 S 641 -0.978 1.283 0.687
644 77SO4 O1 642 -0.911 1.370 0.577
645 77SO4 O1 643 -1.026 1.152 0.720
646 77SO4 O2 644 -0.790 1.293 0.763
647 77SO4 O2 645 -1.078 1.390 0.710
648 77SO4 O3 646 -1.053 1.379 0.747
649 77SO4 O3 647 -0.964 1.303 0.543
650 77SO4 O4 648 -0.865 1.509 0.769
651 77SO4 O4 649 -0.849 1.286 0.759
652 80ACT C 650 -1.490 3.344 0.474
653 80ACT C 651 -1.442 3.117 0.691
654 80ACT C 652 -1.454 3.103 0.688
655 80ACT O 653 -1.613 3.390 0.473
656 80ACT O 654 -1.319 3.082 0.738
657 80ACT O 655 -1.499 3.224 0.684
658 80ACT OXT 656 -1.413 3.389 0.387
659 80ACT OXT 657 -1.528 3.116 0.780
660 80ACT OXT 658 -1.334 3.079 0.707
661 80ACT CH3 659 -1.442 3.256 0.585
662 80ACT CH3 660 -1.485 3.025 0.576
663 80ACT CH3 661 -1.556 2.990 0.706
664 80ACT H1 662 -1.516 3.233 0.642
665 80ACT H1 663 -1.417 3.024 0.508
666 80ACT H1 664 -1.644 3.023 0.687
667 80ACT H2 665 -1.376 3.303 0.637
668 80ACT H2 666 -1.567 3.057 0.538
669 80ACT H2 667 -1.553 2.959 0.797
670 80ACT H3 668 -1.404 3.176 0.549
671 80ACT H3 669 -1.497 2.936 0.609
672 80ACT H3 670 -1.535 2.918 0.646
673 1001HOH O 671 -0.055 0.588 0.430
674 1002HOH O 672 -1.160 3.046 0.794
675 1002HOH O 673 -1.510 3.330 0.181
676 1003HOH O 674 0.082 1.887 0.748
677 1004HOH O 675 -1.409 2.327 0.827
678 1005HOH O 676 -0.969 1.884 -0.349
679 1006HOH O 677 -0.601 2.026 0.755
680 1007HOH O 678 -1.508 1.347 -0.543
681 1008HOH O 679 -0.043 1.588 0.497
682 1009HOH O 680 -1.224 1.832 -0.298
683 1010HOH O 681 -0.825 2.924 0.792
684 1011HOH O 682 -1.985 1.374 0.127
685 1012HOH O 683 -0.019 1.894 -0.528
686 1013HOH O 684 -0.062 0.704 0.040
687 1014HOH O 685 -1.648 1.857 0.744
688 1015HOH O 686 -0.811 3.159 0.420
689 1016HOH O 687 -0.495 0.642 0.563
690 1017HOH O 688 0.107 1.130 -0.070
691 1018HOH O 689 -0.788 2.018 -0.184
692 1019HOH O 690 -0.879 3.255 0.161
693 1020HOH O 691 -0.796 2.573 0.996
694 1021HOH O 692 -0.230 1.267 1.124
695 1022HOH O 693 -0.168 2.595 0.883
696 1023HOH O 694 -0.300 0.431 0.586
697 1024HOH O 695 -1.908 1.350 0.400
698 1025HOH O 696 0.028 1.014 0.922
699 1026HOH O 697 -1.242 1.445 1.006
700 1027HOH O 698 0.125 2.829 0.709
701 1028HOH O 699 -1.359 1.529 -0.622
702 1029HOH O 700 -0.785 2.240 -0.343
703 1030HOH O 701 -1.340 1.939 -0.520
704 1031HOH O 702 0.025 1.710 0.943
705 1032HOH O 703 0.104 1.276 -0.315
706 1033HOH O 704 0.343 1.985 0.760
707 1034HOH O 705 -1.476 2.066 0.833
708 1035HOH O 706 0.057 2.125 -0.683
709 1036HOH O 707 -0.053 1.495 -0.354
710 1037HOH O 708 -0.761 1.705 -0.466
711 1038HOH O 709 -0.899 2.464 -0.315
712 1039HOH O 710 -2.142 2.447 0.746
713 1040HOH O 711 -1.817 0.921 0.386
714 1041HOH O 712 -0.969 3.221 0.629
715 1042HOH O 713 -1.110 2.071 0.799
716 1043HOH O 714 -0.590 0.576 0.769
717 1044HOH O 715 -1.603 1.958 -0.612
718 1045HOH O 716 -1.987 1.820 -0.149
719 1046HOH O 717 -0.549 2.104 -0.459
720 1047HOH O 718 -2.020 1.331 -0.271
721 1048HOH O 719 -0.945 2.071 -0.555
722 1049HOH O 720 -1.675 2.901 0.948
723 1050HOH O 721 -0.138 2.966 0.948
724 1051HOH O 722 -2.125 1.827 0.836
725 1052HOH O 723 -1.884 1.674 -0.680
726 1053HOH O 724 -1.102 3.425 0.199
727 1054HOH O 725 -1.145 2.519 -0.516
728 1055HOH O 726 -1.854 1.485 -0.426
729 1056HOH O 727 -1.414 3.478 0.821
730 1057HOH O 728 -0.549 3.134 0.688
731 1058HOH O 729 -0.869 3.014 0.998
732 1059HOH O 730 -0.186 2.259 -0.680
733 1060HOH O 731 -1.300 3.317 0.000
734 3.21550 2.78470 5.68630 0.00000 0.00000 -1.60775 0.00000 0.00000 0.00000