[gmx-users] genbox -shell
Dongsheng Zhang
dong at pampas.chem.purdue.edu
Thu Dec 15 18:50:35 CET 2005
Dear All,
I made a extended peptoid molecule with 40 residues. When I solvate this
molecule by genbox, I think it is a good idea to use -shell in order to
avoid too many water molecules.
genbox -cp after_em_vac.gro -cs -p AcePoo40Nme_vac.top -c b4em -shell
1.0
However, I find a few waters are far way from the peptoid molecule when
I check the solvated system. Could anyone help me understand why this
happens? Thanks in advance. The attached is part of the .gro file for
the solvated system (I have modified it in order for someone to
visualize it).
1ACE CH3 1 1.203 1.470 13.416
1ACE HH31 2 1.201 1.362 13.418
1ACE HH32 3 1.246 1.512 13.507
1ACE HH33 4 1.100 1.508 13.413
1ACE C 5 1.275 1.533 13.297
1ACE O 6 1.256 1.654 13.295
2POO N 7 1.354 1.472 13.202
2POO CA 8 1.395 1.564 13.090
2POO HA1 9 1.484 1.617 13.122
2POO HA2 10 1.316 1.636 13.085
2POO CB 11 1.454 1.363 13.227
2POO HB 12 1.490 1.331 13.130
2POO CG1 13 1.410 1.231 13.292
2POO CD1 14 1.493 1.162 13.384
2POO HD1 15 1.590 1.199 13.414
2POO CE1 16 1.456 1.038 13.439
2POO HE1 17 1.522 0.989 13.509
2POO CZ 18 1.334 0.980 13.403
2POO HZ 19 1.305 0.885 13.447
2POO CE2 20 1.253 1.043 13.307
2POO HE2 21 1.161 0.995 13.275
2POO CD2 22 1.291 1.166 13.251
2POO HD2 23 1.230 1.211 13.174
2POO CG2 24 1.575 1.431 13.295
2POO HG21 25 1.656 1.362 13.313
2POO HG22 26 1.618 1.507 13.231
2POO HG23 27 1.543 1.478 13.389
2POO C 28 1.421 1.527 12.942
2POO O 29 1.417 1.409 12.909
3POO N 30 1.452 1.627 12.851
3POO CA 31 1.530 1.586 12.730
3POO HA1 32 1.462 1.582 12.646
3POO HA2 33 1.562 1.485 12.747
3POO CB 34 1.352 1.736 12.825
3POO HB 35 1.271 1.683 12.776
3POO CG1 36 1.287 1.807 12.943
3POO CD1 37 1.149 1.789 12.965
3POO HD1 38 1.092 1.728 12.897
3POO CE1 39 1.087 1.845 13.077
3POO HE1 40 0.982 1.827 13.095
3POO CZ 41 1.162 1.920 13.169
3POO HZ 42 1.114 1.960 13.257
3POO CE2 43 1.300 1.939 13.148
3POO HE2 44 1.358 1.994 13.221
3POO CD2 45 1.363 1.883 13.035
3POO HD2 46 1.469 1.895 13.021
3POO CG2 47 1.393 1.845 12.725
3POO HG21 48 1.306 1.908 12.706
3POO HG22 49 1.471 1.908 12.767
3POO HG23 50 1.425 1.804 12.629
3POO C 51 1.655 1.667 12.685
3POO O 52 1.683 1.774 12.740
4POO N 53 1.726 1.627 12.576
4POO CA 54 1.767 1.735 12.481
4POO HA1 55 1.863 1.775 12.511
4POO HA2 56 1.694 1.813 12.496
4POO CB 57 1.815 1.508 12.583
4POO HB 58 1.825 1.466 12.483
4POO CG1 59 1.763 1.392 12.669
4POO CD1 60 1.800 1.379 12.805
4POO HD1 61 1.870 1.447 12.850
4POO CE1 62 1.743 1.279 12.886
4POO HE1 63 1.771 1.271 12.990
4POO CZ 64 1.647 1.192 12.832
4POO HZ 65 1.600 1.118 12.896
4POO CE2 66 1.608 1.205 12.698
4POO HE2 67 1.531 1.140 12.659
4POO CD2 68 1.667 1.304 12.616
4POO HD2 69 1.633 1.316 12.514
4POO CG2 70 1.955 1.555 12.625
4POO HG21 71 2.018 1.469 12.647
4POO HG22 72 2.002 1.612 12.545
4POO HG23 73 1.947 1.617 12.714
4POO C 74 1.775 1.710 12.329
4POO O 75 1.753 1.597 12.286
5POO N 76 1.810 1.813 12.245
5POO CA 77 1.884 1.772 12.123
5POO HA1 78 1.816 1.770 12.038
5POO HA2 79 1.915 1.670 12.138
5POO CB 80 1.709 1.921 12.223
5POO HB 81 1.629 1.869 12.171
5POO CG1 82 1.644 1.986 12.343
5POO CD1 83 1.503 1.985 12.352
5POO HD1 84 1.445 1.938 12.274
5POO CE1 85 1.438 2.047 12.459
5POO HE1 86 1.330 2.046 12.464
5POO CZ 87 1.513 2.109 12.561
5POO HZ 88 1.462 2.155 12.645
5POO CE2 89 1.653 2.109 12.554
5POO HE2 90 1.711 2.155 12.634
5POO CD2 91 1.719 2.051 12.444
5POO HD2 92 1.827 2.052 12.439
5POO CG2 93 1.752 2.033 12.127
5POO HG21 94 1.666 2.097 12.109
5POO HG22 95 1.831 2.094 12.171
5POO HG23 96 1.784 1.995 12.030
5POO C 97 2.010 1.850 12.078
5POO O 98 2.041 1.955 12.135
6POO N 99 2.080 1.809 11.969
6POO CA 100 2.120 1.918 11.875
6POO HA1 101 2.216 1.958 11.906
6POO HA2 102 2.047 1.995 11.890
6POO CB 103 2.166 1.688 11.976
6POO HB 104 2.175 1.647 11.875
6POO CG1 105 2.114 1.573 12.062
6POO CD1 106 2.152 1.560 12.198
6POO HD1 107 2.224 1.626 12.243
6POO CE1 108 2.094 1.461 12.279
6POO HE1 109 2.123 1.451 12.383
6POO CZ 110 1.995 1.376 12.227
6POO HZ 111 1.949 1.301 12.291
6POO CE2 112 1.955 1.389 12.093
6POO HE2 113 1.877 1.326 12.054
6POO CD2 114 2.015 1.487 12.011
6POO HD2 115 1.980 1.499 11.909
6POO CG2 116 2.307 1.734 12.017
6POO HG21 117 2.370 1.648 12.038
6POO HG22 118 2.354 1.791 11.937
6POO HG23 119 2.301 1.797 12.106
6POO C 120 2.128 1.892 11.723
6POO O 121 2.106 1.779 11.681
7POO N 122 2.162 1.995 11.639
7POO CA 123 2.237 1.953 11.517
7POO HA1 124 2.168 1.949 11.433
7POO HA2 125 2.269 1.852 11.534
7POO CB 126 2.061 2.102 11.616
7POO HB 127 1.981 2.050 11.565
7POO CG1 128 1.995 2.167 11.737
7POO CD1 129 1.855 2.165 11.746
7POO HD1 130 1.797 2.116 11.669
7POO CE1 131 1.790 2.226 11.854
7POO HE1 132 1.682 2.224 11.859
7POO CZ 133 1.864 2.290 11.954
7POO HZ 134 1.814 2.336 12.038
7POO CE2 135 2.005 2.292 11.947
7POO HE2 136 2.062 2.339 12.025
7POO CD2 137 2.071 2.233 11.837
7POO HD2 138 2.179 2.236 11.831
7POO CG2 139 2.103 2.214 11.520
7POO HG21 140 2.017 2.278 11.502
7POO HG22 141 2.182 2.275 11.564
7POO HG23 142 2.135 2.176 11.423
7POO C 143 2.362 2.033 11.471
7POO O 144 2.392 2.138 11.527
8POO N 145 2.431 1.991 11.362
8POO CA 146 2.471 2.100 11.267
8POO HA1 147 2.566 2.141 11.298
8POO HA2 148 2.397 2.177 11.282
8POO CB 149 2.517 1.870 11.368
8POO HB 150 2.526 1.829 11.267
8POO CG1 151 2.465 1.755 11.454
8POO CD1 152 2.504 1.741 11.589
8POO HD1 153 2.576 1.808 11.634
8POO CE1 154 2.446 1.642 11.671
8POO HE1 155 2.475 1.632 11.774
8POO CZ 156 2.347 1.557 11.619
8POO HZ 157 2.300 1.483 11.682
8POO CE2 158 2.306 1.571 11.485
8POO HE2 159 2.227 1.508 11.446
8POO CD2 160 2.366 1.669 11.402
8POO HD2 161 2.331 1.681 11.301
8POO CG2 162 2.658 1.916 11.409
8POO HG21 163 2.721 1.829 11.429
8POO HG22 164 2.704 1.973 11.328
8POO HG23 165 2.652 1.978 11.498
8POO C 166 2.480 2.074 11.115
8POO O 167 2.459 1.960 11.073
9POO N 168 2.514 2.176 11.031
9POO CA 169 2.589 2.135 10.909
9POO HA1 170 2.520 2.129 10.825
9POO HA2 171 2.621 2.034 10.926
9POO CB 172 2.413 2.283 11.008
9POO HB 173 2.333 2.231 10.956
9POO CG1 174 2.347 2.349 11.128
9POO CD1 175 2.207 2.345 11.138
9POO HD1 176 2.149 2.296 11.061
9POO CE1 177 2.141 2.406 11.246
9POO HE1 178 2.033 2.403 11.251
9POO CZ 179 2.216 2.470 11.346
9POO HZ 180 2.165 2.516 11.430
9POO CE2 181 2.356 2.474 11.338
9POO HE2 182 2.413 2.521 11.417
9POO CD2 183 2.422 2.415 11.228
9POO HD2 184 2.530 2.419 11.222
9POO CG2 185 2.455 2.395 10.911
9POO HG21 186 2.368 2.459 10.894
9POO HG22 187 2.533 2.456 10.956
9POO HG23 188 2.487 2.357 10.815
9POO C 189 2.713 2.214 10.862
9POO O 190 2.744 2.320 10.918
10POO N 191 2.782 2.173 10.752
10POO CA 192 2.822 2.281 10.658
10POO HA1 193 2.917 2.323 10.689
10POO HA2 194 2.747 2.358 10.672
10POO CB 195 2.868 2.052 10.758
10POO HB 196 2.877 2.011 10.658
10POO CG1 197 2.817 1.937 10.845
10POO CD1 198 2.855 1.923 10.980
10POO HD1 199 2.927 1.989 11.025
10POO CE1 200 2.797 1.824 11.061
10POO HE1 201 2.827 1.814 11.165
10POO CZ 202 2.698 1.739 11.009
10POO HZ 203 2.652 1.665 11.073
10POO CE2 204 2.658 1.752 10.875
10POO HE2 205 2.579 1.689 10.837
10POO CD2 206 2.718 1.850 10.793
10POO HD2 207 2.682 1.863 10.692
10POO CG2 208 3.010 2.098 10.799
10POO HG21 209 3.073 2.011 10.819
10POO HG22 210 3.055 2.155 10.719
10POO HG23 211 3.003 2.160 10.889
10POO C 212 2.832 2.256 10.506
10POO O 213 2.812 2.142 10.464
11POO N 214 2.866 2.358 10.422
11POO CA 215 2.941 2.316 10.300
11POO HA1 216 2.872 2.311 10.216
11POO HA2 217 2.974 2.216 10.317
11POO CB 218 2.765 2.465 10.399
11POO HB 219 2.685 2.412 10.347
11POO CG1 220 2.699 2.530 10.519
11POO CD1 221 2.559 2.526 10.529
11POO HD1 222 2.501 2.477 10.452
11POO CE1 223 2.493 2.588 10.636
11POO HE1 224 2.385 2.584 10.642
11POO CZ 225 2.568 2.652 10.736
11POO HZ 226 2.517 2.697 10.820
11POO CE2 227 2.708 2.656 10.728
11POO HE2 228 2.765 2.703 10.807
11POO CD2 229 2.774 2.597 10.618
11POO HD2 230 2.882 2.601 10.612
11POO CG2 231 2.807 2.577 10.302
11POO HG21 232 2.720 2.641 10.284
11POO HG22 233 2.885 2.638 10.347
11POO HG23 234 2.839 2.539 10.205
11POO C 235 3.065 2.396 10.252
11POO O 236 3.095 2.502 10.308
12POO N 237 3.134 2.355 10.143
12POO CA 238 3.173 2.463 10.048
12POO HA1 239 3.269 2.505 10.080
12POO HA2 240 3.099 2.540 10.062
12POO CB 241 3.220 2.234 10.148
12POO HB 242 3.229 2.193 10.048
12POO CG1 243 3.169 2.119 10.235
12POO CD1 244 3.208 2.104 10.370
12POO HD1 245 3.280 2.171 10.415
12POO CE1 246 3.150 2.006 10.451
12POO HE1 247 3.179 1.996 10.555
12POO CZ 248 3.051 1.921 10.399
12POO HZ 249 3.004 1.846 10.463
12POO CE2 250 3.010 1.934 10.265
12POO HE2 251 2.932 1.871 10.227
12POO CD2 252 3.070 2.032 10.183
12POO HD2 253 3.034 2.045 10.082
12POO CG2 254 3.361 2.280 10.189
12POO HG21 255 3.425 2.193 10.209
12POO HG22 256 3.407 2.338 10.109
12POO HG23 257 3.355 2.342 10.279
12POO C 258 3.184 2.438 9.896
12POO O 259 3.164 2.324 9.854
13POO N 260 3.219 2.540 9.812
13POO CA 261 3.294 2.498 9.690
13POO HA1 262 3.224 2.492 9.606
13POO HA2 263 3.327 2.398 9.708
13POO CB 264 3.117 2.647 9.788
13POO HB 265 3.037 2.594 9.737
13POO CG1 266 3.052 2.712 9.909
13POO CD1 267 2.911 2.708 9.919
13POO HD1 268 2.854 2.658 9.842
13POO CE1 269 2.845 2.769 10.026
13POO HE1 270 2.738 2.765 10.032
13POO CZ 271 2.920 2.833 10.127
13POO HZ 272 2.869 2.879 10.210
13POO CE2 273 3.060 2.838 10.118
13POO HE2 274 3.117 2.886 10.197
13POO CD2 275 3.126 2.779 10.008
13POO HD2 276 3.234 2.783 10.002
13POO CG2 277 3.159 2.759 9.692
13POO HG21 278 3.073 2.823 9.674
13POO HG22 279 3.238 2.820 9.736
13POO HG23 280 3.192 2.720 9.595
13POO C 281 3.418 2.578 9.642
13POO O 282 3.448 2.684 9.697
14POO N 283 3.486 2.537 9.532
14POO CA 284 3.526 2.645 9.438
14POO HA1 285 3.621 2.687 9.469
14POO HA2 286 3.451 2.722 9.451
14POO CB 287 3.573 2.416 9.538
14POO HB 288 3.581 2.375 9.437
14POO CG1 289 3.521 2.301 9.624
14POO CD1 290 3.560 2.286 9.759
14POO HD1 291 3.632 2.353 9.804
14POO CE1 292 3.502 2.187 9.841
14POO HE1 293 3.531 2.178 9.944
14POO CZ 294 3.403 2.102 9.789
14POO HZ 295 3.357 2.028 9.852
14POO CE2 296 3.363 2.116 9.655
14POO HE2 297 3.284 2.053 9.616
14POO CD2 298 3.422 2.214 9.573
14POO HD2 299 3.387 2.227 9.471
14POO CG2 300 3.714 2.462 9.579
14POO HG21 301 3.777 2.375 9.598
14POO HG22 302 3.759 2.520 9.498
14POO HG23 303 3.708 2.524 9.668
14POO C 304 3.537 2.620 9.286
14POO O 305 3.517 2.506 9.244
15POO N 306 3.571 2.722 9.201
15POO CA 307 3.646 2.680 9.079
15POO HA1 308 3.577 2.674 8.996
15POO HA2 309 3.679 2.580 9.097
15POO CB 310 3.470 2.829 9.178
15POO HB 311 3.390 2.776 9.126
15POO CG1 312 3.404 2.894 9.298
15POO CD1 313 3.264 2.890 9.308
15POO HD1 314 3.206 2.840 9.232
15POO CE1 315 3.198 2.951 9.416
15POO HE1 316 3.090 2.947 9.422
15POO CZ 317 3.272 3.015 9.516
15POO HZ 318 3.222 3.061 9.600
15POO CE2 319 3.413 3.020 9.508
15POO HE2 320 3.470 3.068 9.586
15POO CD2 321 3.479 2.961 9.398
15POO HD2 322 3.587 2.965 9.392
15POO CG2 323 3.512 2.941 9.081
15POO HG21 324 3.425 3.005 9.063
15POO HG22 325 3.590 3.002 9.126
15POO HG23 326 3.544 2.902 8.985
15POO C 327 3.770 2.760 9.032
15POO O 328 3.800 2.866 9.087
16POO N 329 3.839 2.719 8.922
16POO CA 330 3.878 2.828 8.827
16POO HA1 331 3.973 2.870 8.859
16POO HA2 332 3.803 2.904 8.841
16POO CB 333 3.925 2.598 8.927
16POO HB 334 3.934 2.557 8.827
16POO CG1 335 3.873 2.483 9.014
16POO CD1 336 3.912 2.468 9.149
16POO HD1 337 3.984 2.535 9.193
16POO CE1 338 3.854 2.370 9.230
16POO HE1 339 3.884 2.360 9.334
16POO CZ 340 3.756 2.285 9.178
16POO HZ 341 3.709 2.210 9.242
16POO CE2 342 3.715 2.298 9.044
16POO HE2 343 3.636 2.235 9.006
16POO CD2 344 3.774 2.396 8.962
16POO HD2 345 3.739 2.409 8.861
16POO CG2 346 4.066 2.644 8.968
16POO HG21 347 4.130 2.558 8.988
16POO HG22 348 4.112 2.702 8.888
16POO HG23 349 4.060 2.706 9.058
16POO C 350 3.889 2.802 8.675
16POO O 351 3.870 2.688 8.633
17POO N 352 3.924 2.904 8.591
17POO CA 353 3.999 2.862 8.469
17POO HA1 354 3.929 2.856 8.385
17POO HA2 355 4.032 2.762 8.487
17POO CB 356 3.823 3.011 8.567
17POO HB 357 3.743 2.958 8.516
17POO CG1 358 3.757 3.076 8.688
17POO CD1 359 3.616 3.072 8.698
17POO HD1 360 3.559 3.022 8.621
17POO CE1 361 3.550 3.133 8.805
17POO HE1 362 3.443 3.129 8.811
17POO CZ 363 3.625 3.197 8.906
17POO HZ 364 3.574 3.243 8.989
17POO CE2 365 3.765 3.202 8.897
17POO HE2 366 3.822 3.250 8.976
17POO CD2 367 3.831 3.143 8.787
17POO HD2 368 3.939 3.147 8.781
17POO CG2 369 3.865 3.123 8.471
17POO HG21 370 3.778 3.187 8.453
17POO HG22 371 3.943 3.184 8.515
17POO HG23 372 3.897 3.084 8.374
17POO C 373 4.123 2.942 8.421
17POO O 374 4.153 3.048 8.476
18POO N 375 4.191 2.901 8.311
18POO CA 376 4.230 3.010 8.217
18POO HA1 377 4.325 3.052 8.248
18POO HA2 378 4.155 3.086 8.230
18POO CB 379 4.278 2.780 8.316
18POO HB 380 4.286 2.739 8.216
18POO CG1 381 4.226 2.665 8.403
18POO CD1 382 4.265 2.651 8.538
18POO HD1 383 4.337 2.717 8.583
18POO CE1 384 4.207 2.552 8.620
18POO HE1 385 4.236 2.542 8.723
18POO CZ 386 4.108 2.467 8.568
18POO HZ 387 4.062 2.393 8.631
18POO CE2 388 4.068 2.480 8.434
18POO HE2 389 3.989 2.417 8.395
18POO CD2 390 4.127 2.578 8.351
18POO HD2 391 4.092 2.591 8.250
18POO CG2 392 4.419 2.826 8.357
18POO HG21 393 4.482 2.740 8.377
18POO HG22 394 4.464 2.884 8.277
18POO HG23 395 4.413 2.888 8.447
18POO C 396 4.242 2.984 8.065
18POO O 397 4.222 2.870 8.022
19POO N 398 4.276 3.086 7.980
19POO CA 399 4.351 3.044 7.858
19POO HA1 400 4.282 3.038 7.775
19POO HA2 401 4.384 2.944 7.876
19POO CB 402 4.175 3.193 7.957
19POO HB 403 4.095 3.140 7.905
19POO CG1 404 4.109 3.259 8.077
19POO CD1 405 3.969 3.254 8.087
19POO HD1 406 3.911 3.204 8.011
19POO CE1 407 3.903 3.315 8.195
19POO HE1 408 3.795 3.311 8.201
19POO CZ 409 3.977 3.379 8.295
19POO HZ 410 3.927 3.425 8.379
19POO CE2 411 4.118 3.384 8.286
19POO HE2 412 4.175 3.432 8.365
19POO CD2 413 4.184 3.326 8.176
19POO HD2 414 4.292 3.330 8.170
19POO CG2 415 4.217 3.305 7.860
19POO HG21 416 4.131 3.369 7.842
19POO HG22 417 4.295 3.367 7.905
19POO HG23 418 4.249 3.267 7.764
19POO C 419 4.475 3.124 7.810
19POO O 420 4.505 3.230 7.865
20POO N 421 4.544 3.083 7.700
20POO CA 422 4.583 3.192 7.606
20POO HA1 423 4.678 3.234 7.638
20POO HA2 424 4.508 3.268 7.619
20POO CB 425 4.630 2.963 7.706
20POO HB 426 4.639 2.921 7.605
20POO CG1 427 4.579 2.847 7.792
20POO CD1 428 4.618 2.833 7.927
20POO HD1 429 4.690 2.899 7.972
20POO CE1 430 4.560 2.734 8.009
20POO HE1 431 4.589 2.724 8.112
20POO CZ 432 4.461 2.649 7.957
20POO HZ 433 4.415 2.574 8.020
20POO CE2 434 4.421 2.662 7.823
20POO HE2 435 4.342 2.599 7.784
20POO CD2 436 4.480 2.760 7.741
20POO HD2 437 4.444 2.773 7.639
20POO CG2 438 4.771 3.008 7.747
20POO HG21 439 4.835 2.922 7.766
20POO HG22 440 4.817 3.066 7.667
20POO HG23 441 4.765 3.070 7.836
20POO C 442 4.595 3.166 7.454
20POO O 443 4.575 3.052 7.412
21POO N 444 4.629 3.268 7.369
21POO CA 445 4.704 3.226 7.247
21POO HA1 446 4.635 3.220 7.164
21POO HA2 447 4.737 3.126 7.265
21POO CB 448 4.528 3.375 7.346
21POO HB 449 4.448 3.323 7.294
21POO CG1 450 4.462 3.441 7.466
21POO CD1 451 4.322 3.436 7.476
21POO HD1 452 4.264 3.386 7.400
21POO CE1 453 4.256 3.497 7.584
21POO HE1 454 4.148 3.493 7.590
21POO CZ 455 4.330 3.561 7.684
21POO HZ 456 4.279 3.607 7.768
21POO CE2 457 4.471 3.566 7.676
21POO HE2 458 4.527 3.614 7.754
21POO CD2 459 4.537 3.508 7.566
21POO HD2 460 4.645 3.512 7.559
21POO CG2 461 4.570 3.487 7.249
21POO HG21 462 4.484 3.551 7.231
21POO HG22 463 4.648 3.548 7.294
21POO HG23 464 4.602 3.449 7.153
21POO C 465 4.828 3.307 7.200
21POO O 466 4.858 3.412 7.255
22POO N 467 4.897 3.265 7.090
22POO CA 468 4.936 3.374 6.995
22POO HA1 469 5.031 3.416 7.027
22POO HA2 470 4.861 3.450 7.009
22POO CB 471 4.983 3.145 7.095
22POO HB 472 4.992 3.103 6.995
22POO CG1 473 4.931 3.029 7.181
22POO CD1 474 4.970 3.015 7.317
22POO HD1 475 5.042 3.081 7.361
22POO CE1 476 4.912 2.916 7.398
22POO HE1 477 4.942 2.906 7.501
22POO CZ 478 4.813 2.831 7.346
22POO HZ 479 4.767 2.756 7.409
22POO CE2 480 4.773 2.845 7.212
22POO HE2 481 4.694 2.782 7.173
22POO CD2 482 4.832 2.943 7.130
22POO HD2 483 4.797 2.956 7.028
22POO CG2 484 5.124 3.190 7.136
22POO HG21 485 5.187 3.104 7.155
22POO HG22 486 5.170 3.248 7.056
22POO HG23 487 5.118 3.252 7.226
22POO C 488 4.947 3.348 6.843
22POO O 489 4.927 3.234 6.801
23POO N 490 4.982 3.450 6.759
23POO CA 491 5.057 3.409 6.637
23POO HA1 492 4.988 3.402 6.553
23POO HA2 493 5.090 3.308 6.655
23POO CB 494 4.880 3.557 6.735
23POO HB 495 4.800 3.505 6.683
23POO CG1 496 4.814 3.623 6.856
23POO CD1 497 4.674 3.618 6.865
23POO HD1 498 4.617 3.568 6.789
23POO CE1 499 4.608 3.679 6.973
23POO HE1 500 4.501 3.675 6.979
23POO CZ 501 4.683 3.744 7.073
23POO HZ 502 4.632 3.789 7.157
23POO CE2 503 4.823 3.748 7.065
23POO HE2 504 4.880 3.796 7.143
23POO CD2 505 4.889 3.690 6.955
23POO HD2 506 4.997 3.694 6.949
23POO CG2 507 4.922 3.669 6.639
23POO HG21 508 4.836 3.733 6.621
23POO HG22 509 5.001 3.731 6.683
23POO HG23 510 4.954 3.631 6.542
23POO C 511 5.181 3.489 6.589
23POO O 512 5.211 3.595 6.644
24POO N 513 5.249 3.447 6.479
24POO CA 514 5.288 3.556 6.384
24POO HA1 515 5.383 3.598 6.416
24POO HA2 516 5.213 3.632 6.398
24POO CB 517 5.336 3.327 6.484
24POO HB 518 5.344 3.285 6.384
24POO CG1 519 5.284 3.211 6.570
24POO CD1 520 5.323 3.197 6.706
24POO HD1 521 5.395 3.263 6.750
24POO CE1 522 5.265 3.098 6.787
24POO HE1 523 5.294 3.088 6.891
24POO CZ 524 5.166 3.013 6.735
24POO HZ 525 5.120 2.938 6.798
24POO CE2 526 5.126 3.027 6.601
24POO HE2 527 5.047 2.964 6.562
24POO CD2 528 5.185 3.125 6.519
24POO HD2 529 5.149 3.138 6.418
24POO CG2 530 5.477 3.372 6.525
24POO HG21 531 5.540 3.286 6.544
24POO HG22 532 5.522 3.431 6.445
24POO HG23 533 5.471 3.434 6.615
24POO C 534 5.300 3.530 6.232
24POO O 535 5.280 3.416 6.190
25POO N 536 5.334 3.632 6.148
25POO CA 537 5.409 3.591 6.026
25POO HA1 538 5.340 3.585 5.942
25POO HA2 539 5.442 3.490 6.044
25POO CB 540 5.233 3.740 6.124
25POO HB 541 5.153 3.687 6.073
25POO CG1 542 5.167 3.805 6.245
25POO CD1 543 5.027 3.800 6.255
25POO HD1 544 4.969 3.750 6.178
25POO CE1 545 4.961 3.861 6.362
25POO HE1 546 4.853 3.857 6.368
25POO CZ 547 5.035 3.926 6.462
25POO HZ 548 4.984 3.972 6.546
25POO CE2 549 5.176 3.930 6.454
25POO HE2 550 5.232 3.979 6.532
25POO CD2 551 5.242 3.872 6.344
25POO HD2 552 5.350 3.876 6.338
25POO CG2 553 5.275 3.851 6.028
25POO HG21 554 5.189 3.915 6.010
25POO HG22 555 5.353 3.913 6.072
25POO HG23 556 5.307 3.813 5.931
25POO C 557 5.533 3.671 5.978
25POO O 558 5.563 3.777 6.033
26POO N 559 5.602 3.629 5.868
26POO CA 560 5.641 3.738 5.774
26POO HA1 561 5.736 3.780 5.805
26POO HA2 562 5.566 3.814 5.787
26POO CB 563 5.688 3.509 5.873
26POO HB 564 5.697 3.467 5.773
26POO CG1 565 5.637 3.393 5.960
26POO CD1 566 5.676 3.379 6.095
26POO HD1 567 5.748 3.446 6.140
26POO CE1 568 5.618 3.280 6.177
26POO HE1 569 5.648 3.270 6.280
26POO CZ 570 5.519 3.195 6.124
26POO HZ 571 5.473 3.121 6.188
26POO CE2 572 5.479 3.209 5.991
26POO HE2 573 5.400 3.146 5.952
26POO CD2 574 5.538 3.307 5.908
26POO HD2 575 5.502 3.320 5.807
26POO CG2 576 5.829 3.554 5.914
26POO HG21 577 5.893 3.468 5.933
26POO HG22 578 5.875 3.613 5.834
26POO HG23 579 5.824 3.616 6.004
26POO C 580 5.652 3.712 5.622
26POO O 581 5.632 3.598 5.579
27POO N 582 5.687 3.814 5.537
27POO CA 583 5.762 3.773 5.415
27POO HA1 584 5.693 3.767 5.332
27POO HA2 585 5.795 3.672 5.433
27POO CB 586 5.586 3.922 5.514
27POO HB 587 5.506 3.869 5.462
27POO CG1 588 5.520 3.987 5.634
27POO CD1 589 5.379 3.982 5.644
27POO HD1 590 5.322 3.932 5.568
27POO CE1 591 5.314 4.043 5.752
27POO HE1 592 5.206 4.040 5.758
27POO CZ 593 5.388 4.108 5.852
27POO HZ 594 5.337 4.154 5.936
27POO CE2 595 5.528 4.112 5.843
27POO HE2 596 5.585 4.161 5.922
27POO CD2 597 5.594 4.054 5.733
27POO HD2 598 5.702 4.058 5.727
27POO CG2 599 5.628 4.033 5.417
27POO HG21 600 5.541 4.097 5.399
27POO HG22 601 5.706 4.095 5.462
27POO HG23 602 5.660 3.995 5.321
27POO C 603 5.886 3.853 5.367
27POO O 604 5.916 3.958 5.423
28POO N 605 5.954 3.811 5.258
28POO CA 606 5.993 3.920 5.163
28POO HA1 607 6.088 3.962 5.195
28POO HA2 608 5.919 3.996 5.177
28POO CB 609 6.041 3.691 5.263
28POO HB 610 6.049 3.649 5.162
28POO CG1 611 5.989 3.575 5.349
28POO CD1 612 6.028 3.561 5.484
28POO HD1 613 6.100 3.628 5.529
28POO CE1 614 5.970 3.462 5.566
28POO HE1 615 6.000 3.452 5.669
28POO CZ 616 5.871 3.377 5.514
28POO HZ 617 5.825 3.303 5.577
28POO CE2 618 5.831 3.391 5.380
28POO HE2 619 5.752 3.328 5.341
28POO CD2 620 5.890 3.489 5.298
28POO HD2 621 5.855 3.502 5.196
28POO CG2 622 6.182 3.736 5.303
28POO HG21 623 6.245 3.650 5.323
28POO HG22 624 6.227 3.794 5.223
28POO HG23 625 6.176 3.798 5.393
28POO C 626 6.005 3.894 5.011
28POO O 627 5.985 3.780 4.969
29POO N 628 6.039 3.996 4.926
29POO CA 629 6.114 3.955 4.805
29POO HA1 630 6.045 3.949 4.721
29POO HA2 631 6.147 3.854 4.823
29POO CB 632 5.938 4.104 4.903
29POO HB 633 5.858 4.051 4.851
29POO CG1 634 5.872 4.169 5.023
29POO CD1 635 5.732 4.164 5.033
29POO HD1 636 5.674 4.114 4.957
29POO CE1 637 5.666 4.226 5.141
29POO HE1 638 5.558 4.222 5.147
29POO CZ 639 5.740 4.290 5.241
29POO HZ 640 5.690 4.336 5.325
29POO CE2 641 5.881 4.294 5.233
29POO HE2 642 5.938 4.343 5.311
29POO CD2 643 5.947 4.236 5.123
29POO HD2 644 6.055 4.240 5.116
29POO CG2 645 5.980 4.215 4.807
29POO HG21 646 5.894 4.279 4.789
29POO HG22 647 6.059 4.277 4.851
29POO HG23 648 6.012 4.177 4.710
29POO C 649 6.238 4.035 4.757
29POO O 650 6.269 4.140 4.812
30POO N 651 6.307 3.993 4.647
30POO CA 652 6.346 4.102 4.553
30POO HA1 653 6.441 4.144 4.584
30POO HA2 654 6.271 4.178 4.566
30POO CB 655 6.393 3.873 4.652
30POO HB 656 6.402 3.831 4.552
30POO CG1 657 6.342 3.757 4.738
30POO CD1 658 6.381 3.743 4.874
30POO HD1 659 6.453 3.810 4.918
30POO CE1 660 6.323 3.644 4.955
30POO HE1 661 6.352 3.634 5.059
30POO CZ 662 6.224 3.559 4.903
30POO HZ 663 6.178 3.484 4.966
30POO CE2 664 6.184 3.573 4.769
30POO HE2 665 6.105 3.509 4.730
30POO CD2 666 6.243 3.671 4.687
30POO HD2 667 6.207 3.684 4.586
30POO CG2 668 6.534 3.919 4.693
30POO HG21 669 6.598 3.832 4.712
30POO HG22 670 6.580 3.977 4.613
30POO HG23 671 6.529 3.980 4.783
30POO C 672 6.357 4.076 4.401
30POO O 673 6.337 3.962 4.358
31POO N 674 6.391 4.178 4.316
31POO CA 675 6.467 4.136 4.194
31POO HA1 676 6.398 4.130 4.111
31POO HA2 677 6.500 4.036 4.212
31POO CB 678 6.291 4.286 4.293
31POO HB 679 6.211 4.233 4.241
31POO CG1 680 6.225 4.351 4.413
31POO CD1 681 6.084 4.347 4.422
31POO HD1 682 6.027 4.297 4.346
31POO CE1 683 6.018 4.408 4.530
31POO HE1 684 5.911 4.404 4.536
31POO CZ 685 6.093 4.472 4.630
31POO HZ 686 6.042 4.518 4.714
31POO CE2 687 6.233 4.477 4.622
31POO HE2 688 6.290 4.525 4.700
31POO CD2 689 6.299 4.418 4.512
31POO HD2 690 6.407 4.422 4.506
31POO CG2 691 6.333 4.397 4.196
31POO HG21 692 6.247 4.461 4.178
31POO HG22 693 6.411 4.459 4.241
31POO HG23 694 6.365 4.359 4.100
31POO C 695 6.591 4.216 4.147
31POO O 696 6.621 4.322 4.203
32POO N 697 6.659 4.175 4.037
32POO CA 698 6.698 4.284 3.942
32POO HA1 699 6.793 4.326 3.974
32POO HA2 700 6.623 4.360 3.956
32POO CB 701 6.746 4.055 4.042
32POO HB 702 6.754 4.013 3.941
32POO CG1 703 6.694 3.939 4.128
32POO CD1 704 6.733 3.924 4.264
32POO HD1 705 6.805 3.991 4.308
32POO CE1 706 6.676 3.825 4.345
32POO HE1 707 6.705 3.816 4.448
32POO CZ 708 6.577 3.741 4.293
32POO HZ 709 6.530 3.666 4.356
32POO CE2 710 6.536 3.754 4.159
32POO HE2 711 6.457 3.691 4.121
32POO CD2 712 6.595 3.852 4.077
32POO HD2 713 6.560 3.865 3.976
32POO CG2 714 6.887 4.100 4.082
32POO HG21 715 6.950 4.014 4.102
32POO HG22 716 6.932 4.158 4.002
32POO HG23 717 6.881 4.162 4.172
32POO C 718 6.709 4.258 3.791
32POO O 719 6.688 4.144 3.748
33POO N 720 6.743 4.360 3.706
33POO CA 721 6.819 4.318 3.584
33POO HA1 722 6.750 4.313 3.501
33POO HA2 723 6.851 4.217 3.602
33POO CB 724 6.643 4.468 3.683
33POO HB 725 6.563 4.415 3.631
33POO CG1 726 6.577 4.533 3.803
33POO CD1 727 6.436 4.529 3.812
33POO HD1 728 6.379 4.479 3.736
33POO CE1 729 6.370 4.590 3.920
33POO HE1 730 6.263 4.587 3.926
33POO CZ 731 6.445 4.655 4.020
33POO HZ 732 6.394 4.701 4.104
33POO CE2 733 6.585 4.659 4.012
33POO HE2 734 6.642 4.707 4.090
33POO CD2 735 6.651 4.600 3.902
33POO HD2 736 6.759 4.604 3.896
33POO CG2 737 6.685 4.579 3.586
33POO HG21 738 6.599 4.643 3.568
33POO HG22 739 6.764 4.640 3.631
33POO HG23 740 6.717 4.541 3.490
33POO C 741 6.943 4.398 3.538
33POO O 742 6.974 4.503 3.594
34POO N 743 7.011 4.357 3.428
34POO CA 744 7.050 4.466 3.333
34POO HA1 745 7.145 4.507 3.364
34POO HA2 746 6.976 4.542 3.348
34POO CB 747 7.098 4.236 3.432
34POO HB 748 7.106 4.195 3.332
34POO CG1 749 7.046 4.121 3.519
34POO CD1 750 7.085 4.106 3.654
34POO HD1 751 7.158 4.173 3.698
34POO CE1 752 7.028 4.007 3.735
34POO HE1 753 7.058 3.997 3.839
34POO CZ 754 6.929 3.922 3.683
34POO HZ 755 6.883 3.848 3.747
34POO CE2 756 6.888 3.936 3.549
34POO HE2 757 6.810 3.873 3.511
34POO CD2 758 6.947 4.034 3.467
34POO HD2 759 6.912 4.047 3.366
34POO CG2 760 7.239 4.282 3.473
34POO HG21 761 7.302 4.195 3.492
34POO HG22 762 7.284 4.340 3.392
34POO HG23 763 7.233 4.344 3.562
34POO C 764 7.060 4.440 3.181
34POO O 765 7.038 4.326 3.139
35POO N 766 7.094 4.542 3.097
35POO CA 767 7.170 4.500 2.975
35POO HA1 768 7.101 4.495 2.891
35POO HA2 769 7.202 4.399 2.993
35POO CB 770 6.994 4.650 3.073
35POO HB 771 6.914 4.598 3.021
35POO CG1 772 6.928 4.715 3.194
35POO CD1 773 6.788 4.711 3.203
35POO HD1 774 6.730 4.661 3.126
35POO CE1 775 6.722 4.772 3.310
35POO HE1 776 6.614 4.769 3.316
35POO CZ 777 6.796 4.837 3.410
35POO HZ 778 6.745 4.883 3.494
35POO CE2 779 6.937 4.841 3.402
35POO HE2 780 6.993 4.889 3.481
35POO CD2 781 7.003 4.782 3.293
35POO HD2 782 7.111 4.786 3.287
35POO CG2 783 7.038 4.761 2.977
35POO HG21 784 6.952 4.826 2.959
35POO HG22 785 7.116 4.822 3.022
35POO HG23 786 7.070 4.723 2.881
35POO C 787 7.294 4.579 2.930
35POO O 788 7.326 4.683 2.986
36POO N 789 7.362 4.538 2.819
36POO CA 790 7.401 4.647 2.725
36POO HA1 791 7.497 4.688 2.755
36POO HA2 792 7.327 4.724 2.740
36POO CB 793 7.449 4.417 2.824
36POO HB 794 7.457 4.376 2.723
36POO CG1 795 7.398 4.302 2.910
36POO CD1 796 7.437 4.287 3.045
36POO HD1 797 7.510 4.354 3.089
36POO CE1 798 7.380 4.188 3.127
36POO HE1 799 7.411 4.178 3.230
36POO CZ 800 7.281 4.103 3.075
36POO HZ 801 7.236 4.028 3.138
36POO CE2 802 7.240 4.117 2.941
36POO HE2 803 7.162 4.053 2.903
36POO CD2 804 7.299 4.215 2.859
36POO HD2 805 7.263 4.228 2.758
36POO CG2 806 7.590 4.463 2.863
36POO HG21 807 7.654 4.376 2.882
36POO HG22 808 7.635 4.521 2.783
36POO HG23 809 7.586 4.524 2.953
36POO C 810 7.408 4.621 2.574
36POO O 811 7.385 4.507 2.531
37POO N 812 7.443 4.722 2.490
37POO CA 813 7.518 4.680 2.369
37POO HA1 814 7.451 4.677 2.284
37POO HA2 815 7.549 4.578 2.385
37POO CB 816 7.344 4.831 2.466
37POO HB 817 7.264 4.780 2.413
37POO CG1 818 7.278 4.897 2.586
37POO CD1 819 7.138 4.894 2.595
37POO HD1 820 7.080 4.844 2.518
37POO CE1 821 7.072 4.956 2.702
37POO HE1 822 6.964 4.953 2.708
37POO CZ 823 7.147 5.020 2.802
37POO HZ 824 7.096 5.066 2.886
37POO CE2 825 7.287 5.023 2.794
37POO HE2 826 7.344 5.071 2.873
37POO CD2 827 7.353 4.964 2.685
37POO HD2 828 7.461 4.967 2.679
37POO CG2 829 7.389 4.943 2.370
37POO HG21 830 7.303 5.008 2.351
37POO HG22 831 7.467 5.003 2.415
37POO HG23 832 7.421 4.904 2.273
37POO C 833 7.644 4.758 2.328
37POO O 834 7.677 4.862 2.387
38POO N 835 7.711 4.719 2.217
38POO CA 836 7.746 4.829 2.124
38POO HA1 837 7.845 4.867 2.147
38POO HA2 838 7.676 4.909 2.144
38POO CB 839 7.798 4.599 2.217
38POO HB 840 7.804 4.559 2.116
38POO CG1 841 7.748 4.483 2.303
38POO CD1 842 7.789 4.468 2.437
38POO HD1 843 7.862 4.535 2.481
38POO CE1 844 7.733 4.368 2.519
38POO HE1 845 7.764 4.358 2.622
38POO CZ 846 7.634 4.283 2.468
38POO HZ 847 7.589 4.208 2.532
38POO CE2 848 7.592 4.297 2.334
38POO HE2 849 7.513 4.234 2.297
38POO CD2 850 7.649 4.396 2.252
38POO HD2 851 7.613 4.409 2.151
38POO CG2 852 7.940 4.644 2.254
38POO HG21 853 8.004 4.557 2.272
38POO HG22 854 7.984 4.702 2.173
38POO HG23 855 7.937 4.705 2.344
38POO C 856 7.739 4.802 1.974
38POO O 857 7.710 4.689 1.934
39POO N 858 7.774 4.902 1.890
39POO CA 859 7.847 4.853 1.774
39POO HA1 860 7.786 4.863 1.684
39POO HA2 861 7.871 4.748 1.785
39POO CB 862 7.682 5.015 1.863
39POO HB 863 7.600 4.967 1.809
39POO CG1 864 7.619 5.082 1.983
39POO CD1 865 7.479 5.081 1.992
39POO HD1 866 7.421 5.032 1.915
39POO CE1 867 7.415 5.143 2.100
39POO HE1 868 7.308 5.142 2.106
39POO CZ 869 7.492 5.206 2.200
39POO HZ 870 7.442 5.253 2.284
39POO CE2 871 7.632 5.208 2.191
39POO HE2 872 7.691 5.255 2.269
39POO CD2 873 7.696 5.148 2.081
39POO HD2 874 7.804 5.150 2.073
39POO CG2 875 7.731 5.125 1.767
39POO HG21 876 7.647 5.193 1.747
39POO HG22 877 7.810 5.185 1.812
39POO HG23 878 7.764 5.087 1.671
39POO C 879 7.979 4.918 1.751
39POO O 880 8.012 5.023 1.805
40POO N 881 8.041 4.870 1.643
40POO CA 882 8.033 4.953 1.528
40POO HA1 883 8.009 4.897 1.437
40POO HA2 884 7.956 5.030 1.541
40POO CB 885 8.131 4.756 1.634
40POO HB 886 8.135 4.725 1.528
40POO CG1 887 8.082 4.638 1.715
40POO CD1 888 8.123 4.624 1.849
40POO HD1 889 8.196 4.687 1.896
40POO CE1 890 8.067 4.528 1.932
40POO HE1 891 8.101 4.521 2.034
40POO CZ 892 7.964 4.446 1.883
40POO HZ 893 7.917 4.376 1.950
40POO CE2 894 7.924 4.457 1.749
40POO HE2 895 7.843 4.394 1.713
40POO CD2 896 7.985 4.550 1.663
40POO HD2 897 7.953 4.557 1.559
40POO CG2 898 8.273 4.797 1.679
40POO HG21 899 8.344 4.717 1.658
40POO HG22 900 8.272 4.828 1.782
40POO HG23 901 8.317 4.882 1.631
40POO C 902 8.170 5.019 1.518
40POO O 903 8.251 4.978 1.435
41POO N 904 8.183 5.137 1.581
41POO CA 905 8.265 5.146 1.736
41POO HA1 906 8.336 5.227 1.730
41POO HA2 907 8.321 5.054 1.742
41POO CB 908 8.114 5.208 1.444
41POO HB 909 8.059 5.133 1.384
41POO CG1 910 8.000 5.295 1.465
41POO CD1 911 7.865 5.276 1.421
41POO HD1 912 7.834 5.209 1.340
41POO CE1 913 7.769 5.342 1.498
41POO HE1 914 7.663 5.328 1.478
41POO CZ 915 7.813 5.413 1.612
41POO HZ 916 7.745 5.444 1.688
41POO CE2 917 7.950 5.442 1.632
41POO HE2 918 7.994 5.486 1.719
41POO CD2 919 8.042 5.399 1.541
41POO HD2 920 8.149 5.416 1.548
41POO CG2 921 8.173 5.266 1.307
41POO HG21 922 8.089 5.314 1.254
41POO HG22 923 8.242 5.349 1.311
41POO HG23 924 8.193 5.193 1.227
41POO C 925 8.245 5.150 1.910
41POO O 926 8.190 5.248 1.960
42NME N 927 8.300 5.079 2.024
42NME H 928 8.261 5.113 2.113
42NME CH3 929 8.421 5.001 2.079
42NME HH31 930 8.452 4.921 2.013
42NME HH32 931 8.505 5.067 2.106
42NME HH33 932 8.406 4.949 2.177
43SOL OW 933 9.440 1.794 13.023
43SOL HW1 934 9.399 1.720 13.076
43SOL HW2 935 9.504 1.845 13.081
44SOL OW 936 1.728 6.521 13.026
44SOL HW1 937 1.682 6.514 12.937
44SOL HW2 938 1.666 6.565 13.092
45SOL OW 939 1.280 6.513 13.706
45SOL HW1 940 1.340 6.432 13.708
45SOL HW2 941 1.320 6.582 13.646
--
Dongsheng Zhang <dong at pampas.chem.purdue.edu>
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