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comparison test-data/model.pdb @ 0:212ccef97a3a draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c6707a93f43fa435d290faaec728d730d8289a5
author chemteam
date Thu, 06 Jun 2024 07:08:34 +0000
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comparison
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-1:000000000000 0:212ccef97a3a
1 ATOM 2 CA PHE A 1 15.513 49.774 25.062
2 ATOM 13 CA LEU A 2 13.229 46.739 25.121
3 ATOM 21 CA VAL A 3 9.685 47.820 25.820
4 ATOM 28 CA ALA A 4 6.727 45.678 26.933
5 ATOM 33 CA MET A 5 3.258 46.604 25.633
6 ATOM 41 CA LYS A 6 1.754 47.436 29.050
7 ATOM 50 CA GLU A 7 -1.796 46.206 28.577
8 ATOM 59 CA ASP A 8 -4.356 45.140 25.963
9 ATOM 67 CA SER A 9 -6.347 48.340 26.542
10 ATOM 73 CA ILE A 10 -6.479 51.896 25.155
11 ATOM 81 CA GLU A 11 -5.024 53.056 28.465
12 ATOM 90 CA GLY A 12 -2.092 50.587 28.253
13 ATOM 94 CA ILE A 13 -1.524 51.170 24.528
14 ATOM 102 CA TYR A 14 -1.360 54.936 25.069
15 ATOM 114 CA ASP A 15 0.880 54.606 28.142
16 ATOM 122 CA THR A 16 3.271 52.449 26.116
17 ATOM 129 CA LEU A 17 3.152 55.037 23.308
18 ATOM 137 CA LYS A 18 4.073 57.812 25.696
19 ATOM 146 CA GLU A 19 6.918 55.660 27.044
20 ATOM 155 CA CYS A 20 8.265 55.087 23.534
21 ATOM 161 CA ALA A 21 8.000 58.836 22.878
22 ATOM 166 CA LEU A 22 9.916 59.614 26.054
23 ATOM 174 CA ILE A 23 12.642 57.053 25.216
24 ATOM 182 CA SER A 24 12.843 58.202 21.563
25 ATOM 188 CA LYS A 25 13.339 61.844 22.744
26 ATOM 197 CA THR A 26 16.769 61.089 24.174
27 ATOM 204 CA ALA A 27 18.165 58.874 21.425
28 ATOM 209 CA GLY A 28 18.068 55.045 21.367
29 ATOM 213 CA GLY A 29 16.332 52.353 19.371
30 ATOM 217 CA ILE A 30 13.358 50.441 20.677
31 ATOM 225 CA GLY A 31 12.347 46.829 20.481
32 ATOM 229 CA LEU A 32 8.668 46.673 21.426
33 ATOM 237 CA HIS A 33 6.716 43.433 21.921
34 ATOM 247 CA ILE A 34 3.033 43.450 21.056
35 ATOM 255 CA HIS A 35 1.885 39.824 21.507
36 ATOM 265 CA ASN A 36 -0.832 40.699 24.018
37 ATOM 273 CA ILE A 37 -2.855 42.979 21.704
38 ATOM 281 CA ARG A 38 -6.141 41.342 20.658
39 ATOM 292 CA SER A 39 -6.447 40.798 16.932
40 ATOM 298 CA THR A 40 -8.871 42.000 14.268
41 ATOM 305 CA GLY A 41 -12.512 41.252 14.849
42 ATOM 309 CA SER A 42 -12.039 40.546 18.540
43 ATOM 315 CA TYR A 43 -14.811 41.687 20.821
44 ATOM 327 CA ILE A 44 -14.547 44.860 22.909
45 ATOM 335 CA ALA A 45 -16.725 44.603 26.031
46 ATOM 340 CA GLY A 46 -16.657 48.201 27.322
47 ATOM 344 CA THR A 47 -18.433 49.470 24.180
48 ATOM 351 CA ASN A 48 -19.897 46.329 22.557
49 ATOM 359 CA GLY A 49 -17.563 46.982 19.630
50 ATOM 363 CA THR A 50 -15.001 45.215 17.479
51 ATOM 370 CA SER A 51 -11.226 45.592 17.205
52 ATOM 376 CA ASN A 52 -9.416 46.541 13.983
53 ATOM 384 CA GLY A 53 -6.314 44.746 15.242
54 ATOM 388 CA LEU A 54 -2.585 45.438 15.118
55 ATOM 396 CA ILE A 55 -2.175 47.559 11.968
56 ATOM 404 CA PRO A 56 -4.111 50.731 12.974
57 ATOM 411 CA MET A 57 -2.238 50.528 16.289
58 ATOM 419 CA ILE A 58 1.127 50.044 14.489
59 ATOM 427 CA ARG A 59 0.314 53.199 12.474
60 ATOM 438 CA VAL A 60 0.003 55.268 15.656
61 ATOM 445 CA PHE A 61 3.465 54.048 16.786
62 ATOM 456 CA ASN A 62 4.780 54.684 13.244
63 ATOM 464 CA ASN A 63 3.673 58.290 13.426
64 ATOM 472 CA THR A 64 5.257 58.637 16.799
65 ATOM 479 CA ALA A 65 8.571 57.349 15.416
66 ATOM 484 CA ARG A 66 8.374 60.002 12.684
67 ATOM 495 CA TYR A 67 7.404 62.790 15.135
68 ATOM 507 CA VAL A 68 9.845 62.259 17.934
69 ATOM 514 CA ASP A 69 13.137 62.476 16.016
70 ATOM 522 CA GLN A 70 15.687 61.786 18.768
71 ATOM 531 CA GLY A 71 15.737 65.222 20.429
72 ATOM 535 CA GLY A 72 14.445 67.695 17.872
73 ATOM 539 CA ASN A 73 15.773 67.386 14.334
74 ATOM 547 CA LYS A 74 18.343 64.716 15.095
75 ATOM 556 CA ARG A 75 17.327 61.270 13.835
76 ATOM 567 CA PRO A 76 13.870 59.798 13.113
77 ATOM 574 CA GLY A 77 12.677 57.366 15.823
78 ATOM 578 CA ALA A 78 13.703 53.747 15.230
79 ATOM 583 CA PHE A 79 11.388 50.967 16.501
80 ATOM 594 CA ALA A 80 11.394 47.248 15.853
81 ATOM 599 CA LEU A 81 8.157 45.412 16.713
82 ATOM 607 CA TYR A 82 8.195 41.792 17.871
83 ATOM 619 CA LEU A 83 5.305 39.378 17.239
84 ATOM 627 CA GLU A 84 4.951 35.609 17.580
85 ATOM 636 CA PRO A 85 3.752 34.000 14.333
86 ATOM 643 CA TRP A 86 0.601 32.494 15.986
87 ATOM 657 CA HIS A 87 -0.903 36.043 16.345
88 ATOM 667 CA ALA A 88 -3.986 36.372 14.058
89 ATOM 672 CA ASP A 89 -2.785 39.638 12.491
90 ATOM 680 CA ILE A 90 0.520 38.111 11.424
91 ATOM 688 CA PHE A 91 0.091 38.278 7.616
92 ATOM 699 CA ASP A 92 -0.359 42.044 7.622
93 ATOM 707 CA PHE A 93 2.349 42.459 10.252
94 ATOM 718 CA ILE A 94 5.148 40.830 8.190
95 ATOM 726 CA ASP A 95 4.295 43.157 5.231
96 ATOM 734 CA ILE A 96 4.434 46.431 7.145
97 ATOM 742 CA ARG A 97 7.450 47.544 5.045
98 ATOM 753 CA LYS A 98 6.243 46.469 1.584
99 ATOM 762 CA ASN A 99 6.495 49.063 -1.146
100 ATOM 770 CA HIS A 100 3.217 48.441 -2.945
101 ATOM 780 CA GLY A 101 -0.379 49.589 -2.579
102 ATOM 784 CA LYS A 102 -2.799 49.597 0.358
103 ATOM 793 CA GLU A 103 -1.222 52.562 2.129
104 ATOM 802 CA GLU A 104 -3.556 52.501 5.174
105 ATOM 811 CA ILE A 105 -2.242 48.964 5.938
106 ATOM 819 CA ARG A 106 1.526 49.688 5.860
107 ATOM 830 CA ALA A 107 3.866 51.161 8.487
108 ATOM 835 CA ARG A 108 6.981 51.978 6.597
109 ATOM 846 CA ASP A 109 9.019 53.717 9.344
110 ATOM 854 CA LEU A 110 8.963 50.573 11.581
111 ATOM 862 CA PHE A 111 10.741 47.219 11.481
112 ATOM 873 CA PRO A 112 8.927 43.899 11.888
113 ATOM 880 CA ALA A 113 10.646 41.064 13.698
114 ATOM 885 CA LEU A 114 9.415 37.548 14.271
115 ATOM 893 CA TRP A 115 9.639 36.030 17.736
116 ATOM 907 CA ILE A 116 9.575 32.420 16.431
117 ATOM 915 CA PRO A 117 8.814 29.424 18.694
118 ATOM 922 CA ASP A 118 10.334 26.056 17.651
119 ATOM 930 CA LEU A 119 6.863 24.580 17.071
120 ATOM 938 CA PHE A 120 6.394 26.919 14.122
121 ATOM 949 CA MET A 121 9.559 25.623 12.574
122 ATOM 957 CA LYS A 122 8.585 21.986 13.168
123 ATOM 966 CA ARG A 123 5.130 22.537 11.599
124 ATOM 977 CA VAL A 124 6.763 24.243 8.611
125 ATOM 984 CA GLU A 125 9.226 21.371 7.955
126 ATOM 993 CA GLU A 126 6.589 18.683 8.672
127 ATOM 1002 CA ASN A 127 4.268 20.387 6.136
128 ATOM 1010 CA GLY A 128 1.724 20.525 8.990
129 ATOM 1014 CA THR A 129 -0.938 22.978 10.158
130 ATOM 1021 CA TRP A 130 -0.556 26.273 12.035
131 ATOM 1035 CA THR A 131 -3.172 27.967 14.180
132 ATOM 1042 CA LEU A 132 -3.671 31.713 14.460
133 ATOM 1050 CA PHE A 133 -5.048 33.014 17.769
134 ATOM 1061 CA SER A 134 -6.103 36.321 19.160
135 ATOM 1067 CA PRO A 135 -4.264 36.449 22.521
136 ATOM 1074 CA THR A 136 -7.668 36.933 24.213
137 ATOM 1081 CA SER A 137 -8.883 33.500 22.957
138 ATOM 1087 CA ALA A 138 -5.591 31.820 23.824
139 ATOM 1092 CA PRO A 139 -3.908 33.546 26.799
140 ATOM 1099 CA GLY A 140 -0.348 32.973 28.087
141 ATOM 1103 CA LEU A 141 1.377 31.807 24.904
142 ATOM 1111 CA SER A 142 4.042 34.520 25.106
143 ATOM 1117 CA ASP A 143 4.576 33.941 28.849
144 ATOM 1125 CA CYS A 144 5.947 30.378 28.375
145 ATOM 1131 CA TYR A 145 8.362 28.713 25.905
146 ATOM 1143 CA GLY A 146 9.640 25.205 24.880
147 ATOM 1147 CA ASP A 147 7.540 22.107 25.749
148 ATOM 1155 CA GLU A 148 5.383 24.125 28.120
149 ATOM 1164 CA PHE A 149 4.454 26.370 25.166
150 ATOM 1175 CA GLU A 150 3.898 23.372 22.884
151 ATOM 1184 CA ALA A 151 1.581 21.753 25.430
152 ATOM 1189 CA LEU A 152 -0.496 24.977 25.847
153 ATOM 1197 CA TYR A 153 -0.477 25.843 22.149
154 ATOM 1209 CA THR A 154 -1.580 22.248 21.266
155 ATOM 1216 CA ARG A 155 -4.450 22.335 23.818
156 ATOM 1227 CA TYR A 156 -5.751 25.738 22.595
157 ATOM 1239 CA GLU A 157 -5.465 24.329 19.074
158 ATOM 1248 CA LYS A 158 -7.586 21.226 19.866
159 ATOM 1257 CA GLU A 159 -10.100 23.284 21.849
160 ATOM 1266 CA GLY A 160 -10.833 25.114 18.567
161 ATOM 1270 CA ARG A 161 -9.779 28.511 19.907
162 ATOM 1281 CA GLY A 162 -8.104 29.739 16.742
163 ATOM 1285 CA LYS A 163 -8.034 29.584 12.963
164 ATOM 1294 CA THR A 164 -6.061 26.793 11.311
165 ATOM 1301 CA ILE A 165 -4.141 27.113 8.050
166 ATOM 1309 CA LYS A 166 -1.246 25.368 6.295
167 ATOM 1318 CA ALA A 167 2.014 26.352 8.025
168 ATOM 1323 CA GLN A 168 3.864 26.633 4.708
169 ATOM 1332 CA LYS A 169 1.354 29.273 3.672
170 ATOM 1341 CA LEU A 170 2.678 31.558 6.432
171 ATOM 1349 CA TRP A 171 6.222 30.443 5.637
172 ATOM 1363 CA TYR A 172 5.981 31.420 1.952
173 ATOM 1375 CA SER A 173 4.572 34.803 2.968
174 ATOM 1381 CA ILE A 174 7.454 35.307 5.487
175 ATOM 1389 CA LEU A 175 9.940 34.412 2.725
176 ATOM 1397 CA GLU A 176 8.234 36.795 0.286
177 ATOM 1406 CA ALA A 177 8.465 39.814 2.611
178 ATOM 1411 CA GLN A 178 12.166 39.108 3.325
179 ATOM 1420 CA THR A 179 13.006 38.936 -0.410
180 ATOM 1427 CA GLU A 180 11.279 42.279 -0.959
181 ATOM 1436 CA THR A 181 12.009 44.363 2.152
182 ATOM 1443 CA GLY A 182 14.875 42.664 4.010
183 ATOM 1447 CA THR A 183 12.367 42.104 6.853
184 ATOM 1454 CA PRO A 184 11.033 40.662 9.047
185 ATOM 1461 CA PHE A 185 13.964 39.725 11.238
186 ATOM 1472 CA VAL A 186 13.985 36.297 12.823
187 ATOM 1479 CA VAL A 187 14.852 35.579 16.411
188 ATOM 1486 CA TYR A 188 14.121 32.196 17.939
189 ATOM 1498 CA LYS A 189 12.207 32.578 21.210
190 ATOM 1507 CA ASP A 190 13.041 29.157 22.609
191 ATOM 1515 CA ALA A 191 16.833 29.437 22.020
192 ATOM 1520 CA CYS A 192 16.777 32.950 23.576
193 ATOM 1526 CA ASN A 193 14.876 31.768 26.586
194 ATOM 1534 CA ARG A 194 16.560 28.403 27.140
195 ATOM 1545 CA LYS A 195 20.093 29.813 26.800
196 ATOM 1554 CA SER A 196 19.758 33.077 28.799
197 ATOM 1560 CA ASN A 197 21.312 33.966 32.130
198 ATOM 1568 CA GLN A 198 18.220 36.153 32.709
199 ATOM 1577 CA LYS A 199 15.911 33.091 32.744
200 ATOM 1586 CA ASN A 200 15.228 33.387 36.482
201 ATOM 1594 CA LEU A 201 13.475 36.720 35.733
202 ATOM 1602 CA GLY A 202 10.621 35.377 33.641
203 ATOM 1606 CA VAL A 203 10.036 34.749 29.971
204 ATOM 1613 CA ILE A 204 11.853 37.018 27.504
205 ATOM 1621 CA LYS A 205 9.390 38.402 25.004
206 ATOM 1630 CA SER A 206 11.494 40.301 22.472
207 ATOM 1636 CA SER A 207 14.873 41.246 21.190
208 ATOM 1642 CA ASN A 208 15.753 44.844 20.229
209 ATOM 1650 CA LEU A 209 16.097 47.102 17.196