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Commit 75366fab authored by Alexander Rose's avatar Alexander Rose
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CRAMBIN
327
1THR N 1 1.705 1.410 0.363
1THR CA 2 1.697 1.278 0.434
1THR C 3 1.569 1.276 0.513
1THR O 4 1.527 1.383 0.559
1THR CB 5 1.817 1.270 0.534
1THR OG1 6 1.933 1.283 0.446
1THR CG2 7 1.815 1.155 0.630
2THR N 8 1.512 1.156 0.526
2THR CA 9 1.386 1.147 0.607
2THR C 10 1.416 1.079 0.738
2THR O 11 1.499 0.986 0.744
2THR CB 12 1.273 1.071 0.526
2THR OG1 13 1.331 0.944 0.493
2THR CG2 14 1.248 1.144 0.389
3CYS N 15 1.349 1.124 0.842
3CYS CA 16 1.366 1.071 0.979
3CYS C 17 1.227 1.043 1.032
3CYS O 18 1.139 1.131 1.018
3CYS CB 19 1.437 1.175 1.069
3CYS SG 20 1.589 1.243 1.002
4CYS N 21 1.202 0.927 1.093
4CYS CA 22 1.065 0.899 1.141
4CYS C 23 1.065 0.879 1.292
4CYS O 24 1.166 0.830 1.349
4CYS CB 25 1.006 0.775 1.068
4CYS SG 26 0.984 0.802 0.890
5PRO N 27 0.956 0.911 1.356
5PRO CA 28 0.945 0.903 1.501
5PRO C 29 0.929 0.767 1.561
5PRO O 30 0.949 0.752 1.682
5PRO CB 31 0.823 0.996 1.535
5PRO CG 32 0.734 0.979 1.411
5PRO CD 33 0.837 0.980 1.296
6SER N 34 0.887 0.669 1.480
6SER CA 35 0.867 0.531 1.528
6SER C 36 0.875 0.438 1.408
6SER O 37 0.873 0.486 1.292
6SER CB 38 0.734 0.512 1.600
6SER OG 39 0.627 0.522 1.503
7ILE N 40 0.888 0.308 1.436
7ILE CA 41 0.891 0.208 1.326
7ILE C 42 0.758 0.209 1.251
7ILE O 43 0.767 0.203 1.125
7ILE CB 44 0.921 0.068 1.392
7ILE CG1 45 1.071 0.070 1.431
7ILE CG2 46 0.881 -0.048 1.297
7ILE CD1 47 1.118 -0.052 1.514
8VAL N 48 0.646 0.216 1.316
8VAL CA 49 0.515 0.221 1.245
8VAL C 50 0.512 0.338 1.146
8VAL O 51 0.466 0.327 1.034
8VAL CB 52 0.400 0.235 1.348
8VAL CG1 53 0.272 0.289 1.287
8VAL CG2 54 0.376 0.103 1.421
9ALA N 55 0.561 0.455 1.194
9ALA CA 56 0.560 0.577 1.108
9ALA C 57 0.644 0.553 0.985
9ALA O 58 0.605 0.593 0.874
9ALA CB 59 0.602 0.698 1.189
10ARG N 60 0.765 0.491 1.000
10ARG CA 61 0.850 0.461 0.884
10ARG C 62 0.780 0.361 0.788
10ARG O 63 0.788 0.378 0.665
10ARG CB 64 0.985 0.402 0.930
10ARG CG 65 1.075 0.361 0.815
10ARG CD 66 1.123 0.470 0.724
10ARG NE 67 1.214 0.557 0.803
10ARG CZ 68 1.276 0.661 0.744
10ARG NH1 69 1.254 0.693 0.616
10ARG NH2 70 1.360 0.732 0.820
11SER N 71 0.719 0.258 0.845
11SER CA 72 0.650 0.158 0.757
11SER C 73 0.538 0.231 0.677
11SER O 74 0.521 0.202 0.556
11SER CB 75 0.591 0.046 0.840
11SER OG 76 0.699 -0.027 0.901
12ASN N 77 0.465 0.318 0.745
12ASN CA 78 0.354 0.394 0.675
12ASN C 79 0.411 0.485 0.569
12ASN O 80 0.354 0.500 0.462
12ASN CB 81 0.266 0.468 0.775
12ASN CG 82 0.180 0.373 0.861
12ASN OD1 83 0.157 0.261 0.817
12ASN ND2 84 0.139 0.425 0.977
13PHE N 85 0.526 0.550 0.600
13PHE CA 86 0.593 0.636 0.506
13PHE C 87 0.630 0.558 0.380
13PHE O 88 0.614 0.607 0.265
13PHE CB 89 0.718 0.699 0.575
13PHE CG 90 0.788 0.801 0.488
13PHE CD1 91 0.891 0.759 0.403
13PHE CD2 92 0.753 0.937 0.498
13PHE CE1 93 0.956 0.854 0.319
13PHE CE2 94 0.818 1.028 0.414
13PHE CZ 95 0.914 0.984 0.329
14ASN N 96 0.690 0.439 0.399
14ASN CA 97 0.733 0.361 0.279
14ASN C 98 0.612 0.321 0.191
14ASN O 99 0.624 0.314 0.068
14ASN CB 100 0.814 0.240 0.324
14ASN CG 101 0.956 0.286 0.373
14ASN OD1 102 1.001 0.389 0.332
14ASN ND2 103 1.012 0.196 0.454
15VAL N 104 0.499 0.293 0.257
15VAL CA 105 0.378 0.260 0.174
15VAL C 106 0.330 0.387 0.100
15VAL O 107 0.295 0.382 -0.019
15VAL CB 108 0.270 0.195 0.261
15VAL CG1 109 0.138 0.183 0.181
15VAL CG2 110 0.317 0.053 0.301
16CYS N 111 0.332 0.499 0.172
16CYS CA 112 0.289 0.628 0.113
16CYS C 113 0.369 0.660 -0.011
16CYS O 114 0.320 0.715 -0.110
16CYS CB 115 0.304 0.737 0.224
16CYS SG 116 0.256 0.901 0.165
17ARG N 117 0.500 0.623 -0.010
17ARG CA 118 0.590 0.649 -0.121
17ARG C 119 0.574 0.556 -0.241
17ARG O 120 0.623 0.590 -0.351
17ARG CB 121 0.737 0.651 -0.073
17ARG CG 122 0.772 0.769 0.021
17ARG CD 123 0.795 0.895 -0.062
17ARG NE 124 0.921 0.886 -0.134
17ARG CZ 125 0.954 0.953 -0.243
17ARG NH1 126 0.866 1.035 -0.303
17ARG NH2 127 1.079 0.949 -0.290
18LEU N 128 0.505 0.441 -0.220
18LEU CA 129 0.493 0.343 -0.333
18LEU C 130 0.440 0.401 -0.462
18LEU O 131 0.499 0.375 -0.569
18LEU CB 132 0.420 0.218 -0.286
18LEU CG 133 0.496 0.118 -0.199
18LEU CD1 134 0.391 0.010 -0.163
18LEU CD2 135 0.613 0.061 -0.277
19PRO N 136 0.333 0.479 -0.454
19PRO CA 137 0.279 0.538 -0.580
19PRO C 138 0.357 0.654 -0.632
19PRO O 139 0.326 0.705 -0.742
19PRO CB 140 0.136 0.577 -0.547
19PRO CG 141 0.122 0.569 -0.399
19PRO CD 142 0.242 0.494 -0.341
20GLY N 143 0.456 0.705 -0.556
20GLY CA 144 0.537 0.819 -0.602
20GLY C 145 0.501 0.948 -0.528
20GLY O 146 0.553 1.051 -0.573
21THR N 147 0.418 0.944 -0.426
21THR CA 148 0.377 1.061 -0.351
21THR C 149 0.502 1.140 -0.304
21THR O 150 0.595 1.076 -0.252
21THR CB 151 0.299 1.019 -0.222
21THR OG1 152 0.205 0.914 -0.262
21THR CG2 153 0.226 1.135 -0.155
22PRO N 154 0.497 1.270 -0.318
22PRO CA 155 0.614 1.351 -0.270
22PRO C 156 0.640 1.323 -0.123
22PRO O 157 0.549 1.306 -0.038
22PRO CB 158 0.570 1.497 -0.292
22PRO CG 159 0.468 1.489 -0.400
22PRO CD 160 0.396 1.357 -0.381
23GLU N 161 0.773 1.330 -0.092
23GLU CA 162 0.811 1.310 0.050
23GLU C 163 0.743 1.407 0.141
23GLU O 164 0.704 1.368 0.254
23GLU CB 165 0.965 1.329 0.066
23GLU CG 166 1.044 1.209 0.006
23GLU CD 167 1.194 1.217 0.039
23GLU OE1 168 1.242 1.322 0.068
23GLU OE2 169 1.254 1.107 0.029
24ALA N 170 0.721 1.533 0.097
24ALA CA 171 0.661 1.632 0.191
24ALA C 172 0.521 1.594 0.235
24ALA O 173 0.478 1.617 0.350
24ALA CB 174 0.660 1.770 0.125
25ILE N 175 0.444 1.532 0.140
25ILE CA 176 0.307 1.489 0.176
25ILE C 177 0.308 1.364 0.264
25ILE O 178 0.231 1.352 0.358
25ILE CB 179 0.220 1.464 0.046
25ILE CG1 180 0.182 1.605 -0.013
25ILE CG2 181 0.090 1.386 0.081
25ILE CD1 182 0.076 1.676 0.076
26CYS N 183 0.403 1.276 0.231
26CYS CA 184 0.418 1.155 0.319
26CYS C 185 0.463 1.194 0.460
26CYS O 186 0.423 1.125 0.555
26CYS CB 187 0.504 1.052 0.254
26CYS SG 188 0.435 0.979 0.102
27ALA N 189 0.541 1.301 0.469
27ALA CA 190 0.588 1.350 0.603
27ALA C 191 0.470 1.391 0.688
27ALA O 192 0.453 1.342 0.803
27ALA CB 193 0.688 1.462 0.583
28THR N 194 0.383 1.480 0.636
28THR CA 195 0.269 1.522 0.719
28THR C 196 0.167 1.413 0.743
28THR O 197 0.095 1.411 0.847
28THR CB 198 0.199 1.652 0.661
28THR OG1 199 0.166 1.622 0.523
28THR CG2 200 0.291 1.774 0.670
29TYR N 201 0.162 1.319 0.651
29TYR CA 202 0.072 1.204 0.666
29TYR C 203 0.112 1.112 0.781
29TYR O 204 0.029 1.063 0.854
29TYR CB 205 0.075 1.123 0.532
29TYR CG 206 -0.020 1.004 0.535
29TYR CD1 207 -0.155 1.034 0.564
29TYR CD2 208 0.019 0.875 0.510
29TYR CE1 209 -0.250 0.933 0.567
29TYR CE2 210 -0.080 0.771 0.516
29TYR CZ 211 -0.208 0.803 0.543
29TYR OH 212 -0.310 0.706 0.546
30THR N 213 0.247 1.098 0.799
30THR CA 214 0.299 0.999 0.895
30THR C 215 0.361 1.051 1.023
30THR O 216 0.377 0.971 1.119
30THR CB 217 0.408 0.910 0.822
30THR OG1 218 0.512 1.003 0.782
30THR CG2 219 0.349 0.832 0.703
31GLY N 220 0.398 1.176 1.024
31GLY CA 221 0.477 1.234 1.136
31GLY C 222 0.626 1.224 1.111
31GLY O 223 0.704 1.275 1.195
32CYS N 224 0.671 1.163 0.999
32CYS CA 225 0.814 1.169 0.964
32CYS C 226 0.850 1.314 0.921
32CYS O 227 0.758 1.395 0.894
32CYS CB 228 0.850 1.069 0.853
32CYS SG 229 0.805 0.899 0.888
33ILE N 230 0.979 1.341 0.917
33ILE CA 231 1.028 1.476 0.882
33ILE C 232 1.135 1.466 0.774
33ILE O 233 1.197 1.358 0.755
33ILE CB 234 1.079 1.554 1.008
33ILE CG1 235 1.206 1.480 1.067
33ILE CG2 236 0.968 1.569 1.114
33ILE CD1 237 1.273 1.568 1.178
34ILE N 238 1.149 1.577 0.704
34ILE CA 239 1.255 1.588 0.604
34ILE C 240 1.359 1.692 0.656
34ILE O 241 1.317 1.801 0.695
34ILE CB 242 1.199 1.636 0.468
34ILE CG1 243 1.091 1.534 0.416
34ILE CG2 244 1.313 1.652 0.363
34ILE CD1 245 1.015 1.602 0.294
35ILE N 246 1.486 1.649 0.654
35ILE CA 247 1.593 1.745 0.694
35ILE C 248 1.691 1.755 0.582
35ILE O 249 1.710 1.666 0.497
35ILE CB 250 1.662 1.699 0.828
35ILE CG1 251 1.736 1.565 0.807
35ILE CG2 252 1.559 1.697 0.943
35ILE CD1 253 1.830 1.521 0.922
36PRO N 254 1.766 1.867 0.581
36PRO CA 255 1.863 1.886 0.474
36PRO C 256 1.992 1.804 0.495
36PRO O 257 2.059 1.774 0.394
36PRO CB 258 1.895 2.036 0.478
36PRO CG 259 1.824 2.094 0.591
36PRO CD 260 1.737 1.990 0.660
37GLY N 261 2.017 1.773 0.622
37GLY CA 262 2.145 1.697 0.651
37GLY C 263 2.114 1.548 0.643
37GLY O 264 2.014 1.502 0.588
38ALA N 265 2.205 1.470 0.703
38ALA CA 266 2.202 1.324 0.702
38ALA C 267 2.194 1.263 0.840
38ALA O 268 2.187 1.139 0.844
38ALA CB 269 2.325 1.270 0.627
39THR N 270 2.189 1.344 0.944
39THR CA 271 2.194 1.291 1.081
39THR C 272 2.062 1.319 1.152
39THR O 273 2.036 1.432 1.195
39THR CB 274 2.313 1.360 1.159
39THR OG1 275 2.428 1.340 1.071
39THR CG2 276 2.334 1.293 1.296
40CYS N 277 1.983 1.211 1.164
40CYS CA 278 1.850 1.231 1.230
40CYS C 279 1.868 1.245 1.378
40CYS O 280 1.953 1.172 1.436
40CYS CB 281 1.758 1.112 1.200
40CYS SG 282 1.720 1.093 1.024
41PRO N 283 1.788 1.327 1.443
41PRO CA 284 1.792 1.342 1.588
41PRO C 285 1.739 1.221 1.659
41PRO O 286 1.665 1.137 1.603
41PRO CB 287 1.708 1.466 1.615
41PRO CG 288 1.610 1.469 1.500
41PRO CD 289 1.686 1.415 1.378
42GLY N 290 1.773 1.212 1.788
42GLY CA 291 1.733 1.096 1.869
42GLY C 292 1.587 1.069 1.887
42GLY O 293 1.543 0.955 1.917
43ASP N 294 1.504 1.175 1.872
43ASP CA 295 1.356 1.157 1.884
43ASP C 296 1.294 1.123 1.747
43ASP O 297 1.172 1.104 1.743
43ASP CB 298 1.293 1.274 1.958
43ASP CG 299 1.314 1.409 1.896
43ASP OD1 300 1.411 1.430 1.821
43ASP OD2 301 1.227 1.496 1.926
44TYR N 302 1.372 1.117 1.643
44TYR CA 303 1.326 1.074 1.508
44TYR C 304 1.428 0.969 1.461
44TYR O 305 1.493 0.986 1.357
44TYR CB 306 1.320 1.191 1.407
44TYR CG 307 1.200 1.282 1.440
44TYR CD1 308 1.212 1.385 1.533
44TYR CD2 309 1.077 1.262 1.376
44TYR CE1 310 1.105 1.467 1.561
44TYR CE2 311 0.968 1.343 1.405
44TYR CZ 312 0.980 1.446 1.500
44TYR OH 313 0.874 1.526 1.527
45ALA N 314 1.434 0.864 1.542
45ALA CA 315 1.544 0.767 1.525
45ALA C 316 1.517 0.653 1.428
45ALA O 317 1.609 0.571 1.404
45ALA CB 318 1.568 0.710 1.668
46ASN N 319 1.397 0.650 1.374
46ASN CA 320 1.351 0.539 1.288
46ASN C 321 1.331 0.585 1.145
46ASN O 322 1.373 0.693 1.103
46ASN CB 323 1.227 0.477 1.350
46ASN CG 324 1.254 0.430 1.492
46ASN OD1 325 1.198 0.485 1.589
46ASN ND2 326 1.341 0.330 1.502
46ASN OXT 327 1.270 0.497 1.075
4.09600 1.86500 2.25180 0.00000 0.00000 0.00000 0.00000 -0.03026 0.00000
\ No newline at end of file
examples/test.gro 0 → 100644
+ 9
− 0
View file @ 75366fab
MD of 2 waters, t= 4.2
6
1WATER OW1 1 0.126 1.624 1.679 0.1227 -0.0580 0.0434
1WATER HW2 2 0.190 1.661 1.747 0.8085 0.3191 -0.7791
1WATER HW3 3 0.177 1.568 1.613 -0.9045 -2.6469 1.3180
2WATER OW1 4 1.275 0.053 0.622 0.2519 0.3140 -0.1734
2WATER HW2 5 1.337 0.002 0.680 -1.0641 -1.1349 0.0257
2WATER HW3 6 1.326 0.120 0.568 1.9427 -0.8216 -0.0244
1.82060 1.82060 1.82060
\ No newline at end of file
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