Issue when generating box.gro

User discussions
1

GROMACS version: 2022.2-spack
GROMACS modification: No

I’ve been trying to follow the tutorial shown at https://bioinformaticsreview.com/20200712/tutorial-md-simulation-of-a-protein-ligand-complex-using-gromacs/ to perform MD simulation in a protein-ligand complex.
After generating the complex.gro, I used the command “gmx editconf -f complex.gro -o box.gro -c -d 2.0 -bt dodecahedron” to define the solvation box. However, no coordinates are generated in the box.gro file (see below).

Gravel Rubs Often Many Awfully Cauterized Sores
8571
1SER N 1 nan nan nan
1SER H1 2 nan nan nan
1SER H2 3 nan nan nan
1SER H3 4 nan nan nan
1SER CA 5 nan nan nan
1SER HA 6 nan nan nan
1SER CB 7 nan nan nan
1SER HB1 8 nan nan nan
1SER HB2 9 nan nan nan
1SER OG 10 nan nan nan
1SER HG1 11 nan nan nan
1SER C 12 nan nan nan
1SER O 13 nan nan nan
2GLU N 14 nan nan nan
2GLU HN 15 nan nan nan
2GLU CA 16 nan nan nan
2GLU HA 17 nan nan nan
2GLU CB 18 nan nan nan
2GLU HB1 19 nan nan nan
2GLU HB2 20 nan nan nan
2GLU CG 21 nan nan nan
2GLU HG1 22 nan nan nan
2GLU HG2 23 nan nan nan
2GLU CD 24 nan nan nan
2GLU OE1 25 nan nan nan
2GLU OE2 26 nan nan nan
2GLU C 27 nan nan nan
2GLU O 28 nan nan nan
3VAL N 29 nan nan nan
3VAL HN 30 nan nan nan
3VAL CA 31 nan nan nan
3VAL HA 32 nan nan nan
3VAL CB 33 nan nan nan
3VAL HB 34 nan nan nan
3VAL CG1 35 nan nan nan
3VAL HG11 36 nan nan nan
3VAL HG12 37 nan nan nan
3VAL HG13 38 nan nan nan
3VAL CG2 39 nan nan nan
3VAL HG21 40 nan nan nan
3VAL HG22 41 nan nan nan
3VAL HG23 42 nan nan nan
3VAL C 43 nan nan nan
3VAL O 44 nan nan nan
4ALA N 45 nan nan nan
4ALA HN 46 nan nan nan
(…)

What could be the reason for this error?

Thank you!

2

Perhaps the coordinates in complex.gro are misformatted? Do they display properly in e.g. VMD and does the file conform to the required format and spacing?

3

The “complex.gro” file opens in ChimeraX normally. The error message shown is “Fatal error:
A coordinate in file box.gro does not contain a ‘.’”

The “complex.gro” is below.

Human Serum Albumin
8571
1SER N 1 -1.807 -1.590 2.592
1SER H1 2 -1.889 -1.601 2.648
1SER H2 3 -1.812 -1.652 2.514
1SER H3 4 -1.726 -1.612 2.647
1SER CA 5 -1.798 -1.449 2.544
1SER HA 6 -1.879 -1.434 2.488
1SER CB 7 -1.794 -1.352 2.662
1SER HB1 8 -1.880 -1.355 2.712
1SER HB2 9 -1.719 -1.374 2.723
1SER OG 10 -1.775 -1.219 2.617
1SER HG1 11 -1.773 -1.157 2.695
1SER C 12 -1.674 -1.428 2.457
1SER O 13 -1.564 -1.473 2.491
2GLU N 14 -1.692 -1.359 2.345
2GLU HN 15 -1.784 -1.325 2.323
2GLU CA 16 -1.583 -1.332 2.253
2GLU HA 17 -1.522 -1.412 2.256
2GLU CB 18 -1.638 -1.314 2.112
2GLU HB1 19 -1.705 -1.386 2.095
2GLU HB2 20 -1.683 -1.225 2.107
2GLU CG 21 -1.535 -1.320 2.001
2GLU HG1 22 -1.582 -1.308 1.913
2GLU HG2 23 -1.469 -1.245 2.014
2GLU CD 24 -1.459 -1.451 1.997
2GLU OE1 25 -1.507 -1.550 2.056
2GLU OE2 26 -1.350 -1.454 1.934
2GLU C 27 -1.508 -1.208 2.298
2GLU O 28 -1.385 -1.207 2.301
3VAL N 29 -1.581 -1.104 2.335
3VAL HN 30 -1.681 -1.110 2.331
3VAL CA 31 -1.519 -0.980 2.381
3VAL HA 32 -1.468 -0.949 2.301
3VAL CB 33 -1.623 -0.877 2.424
3VAL HB 34 -1.673 -0.910 2.504
3VAL CG1 35 -1.555 -0.746 2.461
3VAL HG11 36 -1.624 -0.679 2.489
3VAL HG12 37 -1.491 -0.761 2.536
3VAL HG13 38 -1.505 -0.711 2.381
3VAL CG2 39 -1.723 -0.856 2.314
3VAL HG21 40 -1.791 -0.788 2.342
3VAL HG22 41 -1.675 -0.822 2.232
3VAL HG23 42 -1.768 -0.942 2.293
3VAL C 43 -1.426 -1.006 2.499
3VAL O 44 -1.315 -0.953 2.505
4ALA N 45 -1.474 -1.086 2.594
4ALA HN 46 -1.565 -1.125 2.585
4ALA CA 47 -1.394 -1.118 2.711
4ALA HA 48 -1.374 -1.032 2.759
4ALA CB 49 -1.472 -1.210 2.803
4ALA HB1 50 -1.416 -1.232 2.884
4ALA HB2 51 -1.556 -1.165 2.832
4ALA HB3 52 -1.494 -1.295 2.755
4ALA C 53 -1.266 -1.185 2.664
4ALA O 54 -1.156 -1.145 2.701
5HIS N 55 -1.284 -1.288 2.581
5HIS HN 56 -1.377 -1.314 2.558
5HIS CA 57 -1.174 -1.366 2.523
5HIS HA 58 -1.142 -1.425 2.597
5HIS CB 59 -1.227 -1.445 2.403
5HIS HB1 60 -1.304 -1.501 2.433
5HIS HB2 61 -1.258 -1.380 2.333
5HIS ND1 62 -0.994 -1.502 2.326
5HIS CG 63 -1.127 -1.536 2.340
5HIS CE1 64 -0.930 -1.600 2.263
5HIS HE1 65 -0.833 -1.601 2.239
5HIS NE2 66 -1.017 -1.695 2.236
5HIS HE2 67 -0.997 -1.781 2.188
5HIS CD2 68 -1.141 -1.658 2.283
5HIS HD2 69 -1.225 -1.711 2.277
5HIS C 70 -1.059 -1.276 2.477
5HIS O 71 -0.948 -1.283 2.530
6ARG N 72 -1.088 -1.193 2.378
6ARG HN 73 -1.181 -1.192 2.342
6ARG CA 74 -0.989 -1.103 2.320
6ARG HA 75 -0.914 -1.163 2.294
6ARG CB 76 -1.052 -1.032 2.199
6ARG HB1 77 -1.125 -0.973 2.232
6ARG HB2 78 -0.981 -0.977 2.155
6ARG CG 79 -1.110 -1.129 2.097
6ARG HG1 80 -1.178 -1.186 2.141
6ARG HG2 81 -1.152 -1.076 2.023
6ARG CD 82 -1.002 -1.219 2.037
6ARG HD1 83 -0.942 -1.164 1.978
6ARG HD2 84 -0.949 -1.261 2.110
6ARG NE 85 -1.058 -1.327 1.955
6ARG HE 86 -1.157 -1.337 1.952
6ARG CZ 87 -0.985 -1.412 1.884
6ARG NH1 88 -0.852 -1.401 1.884
6ARG HH11 89 -0.807 -1.330 1.938
6ARG HH12 90 -0.797 -1.466 1.831
6ARG NH2 91 -1.043 -1.508 1.814
6ARG HH21 92 -1.143 -1.517 1.814
6ARG HH22 93 -0.988 -1.572 1.761
6ARG C 94 -0.932 -1.000 2.418
6ARG O 95 -0.813 -0.966 2.411
(…)
5.94821 8.71162 6.96949

4

Check to make sure the number of atoms on the second line is correct, and if necessary, start over in creating this file. If you need more help diagnosing the issue, please upload the complex.gro file so we can look at it.

5

I also have the same issue with the generating newbox.gro. Below is my complex.gro file
Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
2279
7TYR N 1 -0.787 -1.132 0.307
7TYR H1 2 -0.821 -1.040 0.287
7TYR H2 3 -0.754 -1.174 0.222
7TYR H3 4 -0.862 -1.187 0.344
7TYR CA 5 -0.679 -1.124 0.404
7TYR HA 6 -0.693 -1.198 0.470
7TYR CB 7 -0.544 -1.143 0.336
7TYR HB1 8 -0.538 -1.078 0.259
7TYR HB2 9 -0.472 -1.123 0.402
7TYR CG 10 -0.521 -1.282 0.281
7TYR CD1 11 -0.527 -1.309 0.144
7TYR HD1 12 -0.548 -1.234 0.081
7TYR CE1 13 -0.506 -1.436 0.094
7TYR HE1 14 -0.511 -1.454 -0.004
7TYR CZ 15 -0.477 -1.540 0.181
7TYR OH 16 -0.457 -1.667 0.133
7TYR HH 17 -0.438 -1.729 0.209
7TYR CD2 18 -0.493 -1.388 0.367
7TYR HD2 19 -0.489 -1.372 0.465
7TYR CE2 20 -0.470 -1.517 0.317
7TYR HE2 21 -0.449 -1.592 0.380
7TYR C 22 -0.684 -0.989 0.474
7TYR O 23 -0.715 -0.887 0.411
8ASP N 24 -0.654 -0.988 0.604
8ASP HN 25 -0.628 -1.074 0.648
8ASP CA 26 -0.658 -0.865 0.683
8ASP HA 27 -0.743 -0.820 0.656
8ASP CB 28 -0.659 -0.900 0.832
8ASP HB1 29 -0.736 -0.959 0.851
8ASP HB2 30 -0.574 -0.948 0.854
8ASP CG 31 -0.669 -0.776 0.921
8ASP OD1 32 -0.752 -0.688 0.891
8ASP OD2 33 -0.594 -0.766 1.019
8ASP C 34 -0.541 -0.770 0.652
8ASP O 35 -0.427 -0.799 0.684
9ASN N 36 -0.571 -0.658 0.588
9ASN HN 37 -0.666 -0.638 0.564
9ASN CA 38 -0.466 -0.562 0.552
9ASN HA 39 -0.401 -0.615 0.498
9ASN CB 40 -0.524 -0.448 0.469
9ASN HB1 41 -0.603 -0.411 0.516
9ASN HB2 42 -0.454 -0.377 0.458
9ASN CG 43 -0.566 -0.494 0.331
9ASN OD1 44 -0.502 -0.581 0.272
9ASN ND2 45 -0.676 -0.441 0.282
9ASN HD21 46 -0.727 -0.373 0.336
9ASN HD22 47 -0.709 -0.468 0.192
9ASN C 48 -0.392 -0.506 0.672
9ASN O 49 -0.272 -0.482 0.666
10ARG N 50 -0.463 -0.487 0.783
10ARG HN 51 -0.561 -0.508 0.784
10ARG CA 52 -0.398 -0.436 0.902
10ARG HA 53 -0.356 -0.350 0.872
10ARG CB 54 -0.498 -0.406 1.013
10ARG HB1 55 -0.552 -0.326 0.988
10ARG HB2 56 -0.559 -0.485 1.024
10ARG CG 57 -0.431 -0.379 1.147
10ARG HG1 58 -0.388 -0.289 1.143
10ARG HG2 59 -0.362 -0.449 1.162
10ARG CD 60 -0.531 -0.382 1.262
10ARG HD1 61 -0.527 -0.470 1.308
10ARG HD2 62 -0.624 -0.366 1.228
10ARG NE 63 -0.501 -0.278 1.359
10ARG HE 64 -0.532 -0.185 1.340
10ARG CZ 65 -0.435 -0.299 1.472
10ARG NH1 66 -0.392 -0.421 1.503
10ARG HH11 67 -0.343 -0.436 1.589
10ARG HH12 68 -0.410 -0.497 1.441
10ARG NH2 69 -0.411 -0.197 1.555
10ARG HH21 70 -0.362 -0.213 1.640
10ARG HH22 71 -0.443 -0.105 1.531
10ARG C 72 -0.285 -0.527 0.951
10ARG O 73 -0.176 -0.480 0.983
11GLU N 74 -0.310 -0.658 0.951
11GLU HN 75 -0.400 -0.691 0.925
11GLU CA 76 -0.206 -0.754 0.989
11GLU HA 77 -0.173 -0.722 1.078
11GLU CB 78 -0.266 -0.896 1.001
11GLU HB1 79 -0.350 -0.891 1.055
11GLU HB2 80 -0.287 -0.930 0.909
11GLU CG 81 -0.175 -0.996 1.067
11GLU HG1 82 -0.081 -0.980 1.034
11GLU HG2 83 -0.204 -1.088 1.042
11GLU CD 84 -0.175 -0.984 1.219
11GLU OE1 85 -0.239 -0.891 1.273
11GLU OE2 86 -0.108 -1.066 1.285
11GLU C 87 -0.092 -0.756 0.887
11GLU O 88 0.024 -0.777 0.922
12ILE N 89 -0.124 -0.736 0.760
12ILE HN 90 -0.219 -0.719 0.735
12ILE CA 91 -0.020 -0.738 0.657
12ILE HA 92 0.030 -0.823 0.670
12ILE CB 93 -0.081 -0.740 0.513
12ILE HB 94 -0.156 -0.673 0.511
12ILE CG2 95 0.026 -0.705 0.407
12ILE HG21 96 -0.015 -0.706 0.316
12ILE HG22 97 0.063 -0.613 0.425
12ILE HG23 98 0.100 -0.772 0.411
12ILE CG1 99 -0.135 -0.880 0.479
12ILE HG11 100 -0.181 -0.917 0.559
12ILE HG12 101 -0.058 -0.939 0.454
12ILE CD 102 -0.232 -0.880 0.364
12ILE HD1 103 -0.263 -0.974 0.346
12ILE HD2 104 -0.311 -0.823 0.386
12ILE HD3 105 -0.187 -0.844 0.282
12ILE C 106 0.074 -0.618 0.680
12ILE O 107 0.196 -0.631 0.674
13VAL N 108 0.016 -0.502 0.708
13VAL HN 109 -0.084 -0.496 0.709
13VAL CA 110 0.096 -0.382 0.738
13VAL HA 111 0.156 -0.371 0.659
13VAL CB 112 0.003 -0.256 0.752
13VAL HB 113 -0.071 -0.277 0.816
13VAL CG1 114 0.082 -0.136 0.808
13VAL HG11 115 0.022 -0.057 0.816
13VAL HG12 116 0.119 -0.160 0.898
13VAL HG13 117 0.158 -0.114 0.746
13VAL CG2 118 -0.058 -0.219 0.616
13VAL HG21 119 -0.116 -0.139 0.626
13VAL HG22 120 0.015 -0.198 0.551
13VAL HG23 121 -0.112 -0.296 0.582
13VAL C 122 0.183 -0.403 0.863
13VAL O 123 0.306 -0.379 0.861
14MET N 124 0.120 -0.452 0.969
14MET HN 125 0.023 -0.476 0.962
14MET CA 126 0.189 -0.471 1.097
14MET HA 127 0.225 -0.380 1.119
14MET CB 128 0.090 -0.521 1.204
14MET HB1 129 0.039 -0.598 1.166
14MET HB2 130 0.142 -0.551 1.284
14MET CG 131 -0.013 -0.417 1.252
14MET HG1 132 -0.061 -0.390 1.168
14MET HG2 133 0.043 -0.341 1.285
14MET SD 134 -0.129 -0.481 1.382
14MET CE 135 -0.037 -0.628 1.448
14MET HE1 136 -0.091 -0.672 1.520
14MET HE2 137 -0.021 -0.694 1.374
14MET HE3 138 0.051 -0.599 1.486
14MET C 139 0.304 -0.568 1.087
14MET O 140 0.412 -0.541 1.137
15LYS N 141 0.282 -0.683 1.022
15LYS HN 142 0.192 -0.701 0.982
15LYS CA 143 0.389 -0.783 1.011
15LYS HA 144 0.421 -0.797 1.105
15LYS CB 145 0.338 -0.915 0.952
15LYS HB1 146 0.285 -0.895 0.870
15LYS HB2 147 0.417 -0.972 0.928
15LYS CG 148 0.249 -0.993 1.049
15LYS HG1 149 0.154 -0.965 1.037
15LYS HG2 150 0.278 -0.974 1.143
15LYS CD 151 0.259 -1.143 1.024
15LYS HD1 152 0.278 -1.159 0.927
15LYS HD2 153 0.173 -1.186 1.049
15LYS CE 154 0.371 -1.206 1.107
15LYS HE1 155 0.381 -1.155 1.192
15LYS HE2 156 0.456 -1.202 1.055
15LYS NZ 157 0.343 -1.349 1.139
15LYS HZ1 158 0.257 -1.355 1.191
15LYS HZ2 159 0.334 -1.401 1.055
15LYS HZ3 160 0.418 -1.386 1.194
15LYS C 161 0.501 -0.729 0.927
15LYS O 162 0.617 -0.752 0.956
16TYR N 163 0.466 -0.656 0.822
16TYR HN 164 0.369 -0.639 0.804
16TYR CA 165 0.567 -0.603 0.732
16TYR HA 166 0.622 -0.681 0.706
16TYR CB 167 0.499 -0.540 0.609
16TYR HB1 168 0.456 -0.613 0.556
16TYR HB2 169 0.429 -0.476 0.640
16TYR CG 170 0.595 -0.467 0.520
16TYR CD1 171 0.661 -0.532 0.417
16TYR HD1 172 0.647 -0.630 0.403
16TYR CE1 173 0.747 -0.464 0.336
16TYR HE1 174 0.792 -0.510 0.259
16TYR CZ 175 0.770 -0.329 0.360
16TYR OH 176 0.858 -0.257 0.285
16TYR HH 177 0.861 -0.163 0.318
16TYR CD2 178 0.618 -0.331 0.539
16TYR HD2 179 0.569 -0.282 0.612
16TYR CE2 180 0.705 -0.263 0.461
16TYR HE2 181 0.721 -0.165 0.476
16TYR C 182 0.656 -0.499 0.802
16TYR O 183 0.779 -0.501 0.789
17ILE N 184 0.594 -0.406 0.872
17ILE HN 185 0.495 -0.409 0.879
17ILE CA 186 0.669 -0.298 0.940
17ILE HA 187 0.731 -0.257 0.873
17ILE CB 188 0.574 -0.191 0.993
17ILE HB 189 0.500 -0.235 1.044
17ILE CG2 190 0.650 -0.094 1.090
17ILE HG21 191 0.587 -0.025 1.124
17ILE HG22 192 0.686 -0.147 1.167
17ILE HG23 193 0.725 -0.050 1.041
17ILE CG1 194 0.509 -0.115 0.877
17ILE HG11 195 0.464 -0.180 0.816
17ILE HG12 196 0.580 -0.066 0.826
17ILE CD 197 0.405 -0.014 0.925
17ILE HD1 198 0.366 0.033 0.846
17ILE HD2 199 0.333 -0.062 0.975
17ILE HD3 200 0.449 0.052 0.985
17ILE C 201 0.748 -0.359 1.053
17ILE O 202 0.866 -0.329 1.072
18HIS N 203 0.683 -0.446 1.128
18HIS HN 204 0.587 -0.468 1.108
18HIS CA 205 0.750 -0.509 1.241
18HIS HA 206 0.773 -0.430 1.299
18HIS CB 207 0.659 -0.604 1.317
18HIS HB1 208 0.578 -0.554 1.349
18HIS HB2 209 0.630 -0.678 1.256
18HIS ND1 210 0.709 -0.615 1.563
18HIS CG 211 0.725 -0.665 1.436
18HIS CE1 212 0.782 -0.686 1.648
18HIS HE1 213 0.788 -0.671 1.746
18HIS NE2 214 0.846 -0.779 1.579
18HIS HE2 215 0.908 -0.847 1.618
18HIS CD2 216 0.814 -0.766 1.446
18HIS HD2 217 0.851 -0.822 1.371
18HIS C 218 0.879 -0.578 1.200
18HIS O 219 0.980 -0.567 1.270
19TYR N 220 0.877 -0.649 1.088
19TYR HN 221 0.793 -0.654 1.034
19TYR CA 222 0.996 -0.721 1.042
19TYR HA 223 1.025 -0.773 1.122
19TYR CB 224 0.961 -0.816 0.925
19TYR HB1 225 0.890 -0.879 0.955
19TYR HB2 226 0.929 -0.762 0.848
19TYR CG 227 1.081 -0.897 0.879
19TYR CD1 228 1.161 -0.853 0.776
19TYR HD1 229 1.139 -0.766 0.730
19TYR CE1 230 1.272 -0.925 0.735
19TYR HE1 231 1.328 -0.893 0.659
19TYR CZ 232 1.304 -1.043 0.799
19TYR OH 233 1.416 -1.114 0.759
19TYR HH 234 1.424 -1.196 0.815
19TYR CD2 235 1.115 -1.016 0.942
19TYR HD2 236 1.058 -1.050 1.018
19TYR CE2 237 1.226 -1.090 0.902
19TYR HE2 238 1.249 -1.176 0.948
19TYR C 239 1.108 -0.626 1.002
19TYR O 240 1.224 -0.649 1.034
20LYS N 241 1.073 -0.523 0.926
20LYS HN 242 0.977 -0.513 0.898
20LYS CA 243 1.169 -0.422 0.882
20LYS HA 244 1.236 -0.471 0.826
20LYS CB 245 1.096 -0.316 0.801
20LYS HB1 246 1.006 -0.351 0.777
20LYS HB2 247 1.087 -0.234 0.857
20LYS CG 248 1.165 -0.276 0.673
20LYS HG1 249 1.247 -0.332 0.661
20LYS HG2 250 1.191 -0.180 0.679
20LYS CD 251 1.074 -0.295 0.553
20LYS HD1 252 1.028 -0.208 0.534
20LYS HD2 253 1.007 -0.365 0.574
20LYS CE 254 1.154 -0.337 0.431
20LYS HE1 255 1.128 -0.279 0.353
20LYS HE2 256 1.134 -0.432 0.410
20LYS NZ 257 1.301 -0.323 0.452
20LYS HZ1 258 1.323 -0.228 0.473
20LYS HZ2 259 1.329 -0.382 0.528
20LYS HZ3 260 1.349 -0.351 0.369
20LYS C 261 1.240 -0.355 1.001
20LYS O 262 1.361 -0.335 1.000
21LEU N 263 1.164 -0.316 1.102
21LEU HN 264 1.065 -0.333 1.098
21LEU CA 265 1.220 -0.249 1.219
21LEU HA 266 1.281 -0.179 1.183
21LEU CB 267 1.107 -0.186 1.300
21LEU HB1 268 1.040 -0.256 1.321
21LEU HB2 269 1.146 -0.150 1.386
21LEU CG 270 1.037 -0.070 1.227
21LEU HG 271 0.989 -0.109 1.148
21LEU CD1 272 0.930 -0.003 1.312
21LEU HD11 273 0.888 0.071 1.260
21LEU HD12 274 0.860 -0.070 1.337
21LEU HD13 275 0.972 0.035 1.395
21LEU CD2 276 1.140 0.030 1.174
21LEU HD21 277 1.092 0.104 1.126
21LEU HD22 278 1.192 0.067 1.250
21LEU HD23 279 1.202 -0.016 1.110
21LEU C 280 1.302 -0.348 1.305
21LEU O 281 1.412 -0.315 1.351
22SER N 282 1.247 -0.467 1.329
22SER HN 283 1.158 -0.489 1.290
22SER CA 284 1.318 -0.566 1.410
22SER HA 285 1.322 -0.527 1.502
22SER CB 286 1.241 -0.698 1.412
22SER HB1 287 1.246 -0.744 1.323
22SER HB2 288 1.145 -0.683 1.436
22SER OG 289 1.295 -0.786 1.508
22SER HG1 290 1.291 -0.743 1.598
22SER C 291 1.459 -0.588 1.355
22SER O 292 1.555 -0.608 1.431
23GLN N 293 1.474 -0.579 1.224
23GLN HN 294 1.394 -0.559 1.167
23GLN CA 295 1.604 -0.599 1.160
23GLN HA 296 1.642 -0.679 1.206
23GLN CB 297 1.589 -0.628 1.010
23GLN HB1 298 1.641 -0.710 0.989
23GLN HB2 299 1.492 -0.644 0.991
23GLN CG 300 1.636 -0.516 0.918
23GLN HG1 301 1.730 -0.536 0.889
23GLN HG2 302 1.635 -0.430 0.969
23GLN CD 303 1.549 -0.500 0.793
23GLN OE1 304 1.516 -0.388 0.753
23GLN NE2 305 1.513 -0.612 0.731
23GLN HE21 306 1.542 -0.701 0.767
23GLN HE22 307 1.456 -0.608 0.649
23GLN C 308 1.700 -0.482 1.188
23GLN O 309 1.818 -0.489 1.155
24ARG N 310 1.649 -0.376 1.251
24ARG HN 311 1.551 -0.375 1.273
24ARG CA 312 1.731 -0.262 1.289
24ARG HA 313 1.818 -0.273 1.241
24ARG CB 314 1.665 -0.129 1.248
24ARG HB1 315 1.573 -0.126 1.288
24ARG HB2 316 1.720 -0.054 1.284
24ARG CG 317 1.651 -0.108 1.098
24ARG HG1 318 1.584 -0.035 1.082
24ARG HG2 319 1.618 -0.192 1.056
24ARG CD 320 1.784 -0.069 1.035
24ARG HD1 321 1.851 -0.141 1.052
24ARG HD2 322 1.816 0.016 1.075
24ARG NE 323 1.776 -0.049 0.890
24ARG HE 324 1.816 0.034 0.852
24ARG CZ 325 1.719 -0.134 0.805
24ARG NH1 326 1.717 -0.108 0.675
24ARG HH11 327 1.674 -0.172 0.612
24ARG HH12 328 1.760 -0.024 0.641
24ARG NH2 329 1.663 -0.246 0.851
24ARG HH21 330 1.620 -0.310 0.787
24ARG HH22 331 1.663 -0.266 0.949
24ARG C 332 1.750 -0.262 1.441
24ARG O 333 1.794 -0.163 1.498
25GLY N 334 1.710 -0.371 1.505
25GLY HN 335 1.671 -0.446 1.452
25GLY CA 336 1.720 -0.388 1.650
25GLY HA1 337 1.809 -0.352 1.678
25GLY HA2 338 1.716 -0.486 1.669
25GLY C 339 1.609 -0.316 1.725
25GLY O 340 1.615 -0.299 1.848
26TYR N 341 1.508 -0.272 1.650
26TYR HN 342 1.507 -0.290 1.552
26TYR CA 343 1.398 -0.198 1.710
26TYR HA 344 1.428 -0.169 1.801
26TYR CB 345 1.365 -0.073 1.626
26TYR HB1 346 1.450 -0.022 1.609
26TYR HB2 347 1.327 -0.102 1.539
26TYR CG 348 1.267 0.023 1.691
26TYR CD1 349 1.311 0.130 1.767
26TYR HD1 350 1.409 0.146 1.777
26TYR CE1 351 1.222 0.216 1.827
26TYR HE1 352 1.255 0.293 1.881
26TYR CZ 353 1.087 0.195 1.811
26TYR OH 354 0.998 0.280 1.871
26TYR HH 355 0.905 0.250 1.850
26TYR CD2 356 1.130 0.003 1.679
26TYR HD2 357 1.096 -0.077 1.628
26TYR CE2 358 1.041 0.091 1.734
26TYR HE2 359 0.943 0.080 1.719
26TYR C 360 1.276 -0.288 1.725
26TYR O 361 1.213 -0.326 1.627
27GLU N 362 1.244 -0.324 1.850
27GLU HN 363 1.299 -0.290 1.926
27GLU CA 364 1.131 -0.413 1.875
27GLU HA 365 1.119 -0.469 1.794
27GLU CB 366 1.158 -0.507 1.995
27GLU HB1 367 1.176 -0.451 2.076
27GLU HB2 368 1.076 -0.563 2.011
27GLU CG 369 1.277 -0.600 1.972
27GLU HG1 370 1.284 -0.663 2.049
27GLU HG2 371 1.360 -0.545 1.967
27GLU CD 372 1.262 -0.680 1.844
27GLU OE1 373 1.150 -0.729 1.819
27GLU OE2 374 1.361 -0.694 1.769
27GLU C 375 1.006 -0.330 1.896
27GLU O 376 0.975 -0.286 2.006
28TRP N 377 0.935 -0.310 1.787
28TRP HN 378 0.963 -0.354 1.702
28TRP CA 379 0.817 -0.226 1.788
(…)
100 1.60834100 2.08783100 1.55286