# Issue when generating box.gro **URL:** \ **Category:** User discussions\ **Created:** [December 2, 2022, 6:45pm UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354 "2022-12-02T18:45:24Z")\ **Posts on this page:** 5\ **Page:** 1
**Author:** ![amadafghilardi](https://avatars.discourse-cdn.com/v4/letter/a/8c91f0/32.png) [@amadafghilardi](https://gromacs.bioexcel.eu/u/amadafghilardi)\ **Post date:** [December 2, 2022, 6:45pm UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354/1 "2022-12-02T18:45:24Z")
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/](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! ---
**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\ **Post date:** [December 2, 2022, 8:44pm UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354/2 "2022-12-02T20:44:13Z")
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? ---
**Author:** ![amadafghilardi](https://avatars.discourse-cdn.com/v4/letter/a/8c91f0/32.png) [@amadafghilardi](https://gromacs.bioexcel.eu/u/amadafghilardi)\ **Post date:** [December 3, 2022, 2:16am UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354/3 "2022-12-03T02:16:52Z")
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 ---
**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\ **Post date:** [December 3, 2022, 2:12pm UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354/4 "2022-12-03T14:12:08Z")
> [@amadafghilardi](#): > > The error message shown is “Fatal error: > A coordinate in file box.gro does not contain a ‘.’” 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. ---
**Author:** ![James](https://avatars.discourse-cdn.com/v4/letter/j/bc8723/32.png) [@James](https://gromacs.bioexcel.eu/u/James)\ **Post date:** [March 16, 2025, 4:45pm UTC](https://gromacs.bioexcel.eu/t/issue-when-generating-box-gro/5354/5 "2025-03-16T16:45:21Z")
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