Mercurial > repos > chemteam > gmx_em
changeset 10:eb6564a60136 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
| author | chemteam |
|---|---|
| date | Wed, 15 Apr 2020 14:14:54 -0400 |
| parents | 476cdf677b03 |
| children | dc98e5c8165a |
| files | merge_top.py test-data/complex.gro test-data/complex.top test-data/lig.gro test-data/lig.itp test-data/top_output.top |
| diffstat | 6 files changed, 21116 insertions(+), 19446 deletions(-) [+] |
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line diff
--- a/merge_top.py Tue Jan 21 07:32:23 2020 -0500 +++ b/merge_top.py Wed Apr 15 14:14:54 2020 -0400 @@ -1,38 +1,65 @@ -import re -import sys +import argparse + +import parmed as pmd -def combine_tops(top_text, itp_texts): - """ - Search through parent topology top_text and replace - #include lines with the relevant child topologies - from the dictionary itp_texts - """ - for itp in itp_texts: - # split on include string, then rejoin around itp file - spl = re.split('#include ".*{}"\n'.format(itp), top_text) - top_text = itp_texts[itp].join(spl) - return top_text +def merge_gro_files(prot_gro, lig_gro, cmplx_gro): + prot = pmd.load_file(prot_gro) + lig = pmd.load_file(lig_gro) + cmplx = prot + lig + cmplx.save(cmplx_gro) -top = sys.argv[1] # parent topology file -itps_file = sys.argv[2] # file with list of child topologies (.itp files) +def merge_top_files(prot_top, lig_top, cmplx_top): + with open(lig_top, 'r') as f: + lig_top_sections = f.read().split('\n[') -with open(itps_file) as f: - itps = f.read().split() - -with open(top, 'r') as f: - top_text = f.read() + # open ligand topology + for n in range(len(lig_top_sections)): + if 'atomtypes' in lig_top_sections[n][:10]: + lig_atomtypes = lig_top_sections[n] + del lig_top_sections[n] + break + else: + lig_atomtypes = None + lig_top_updated = '\n['.join(lig_top_sections) -itp_texts = {} # create dictionary of child topologies -for itp in itps: - with open(itp, 'r') as f: - itp_texts[itp] = f.read() + # open protein topology + with open(prot_top, 'r') as f: + prot_top_combined = f.read() + if lig_atomtypes: + prot_top_sections = prot_top_combined.split('[ moleculetype ]\n') + prot_top_combined = (prot_top_sections[0] + + '; Include ligand atomtypes\n[' + + lig_atomtypes + + '\n[ moleculetype ]\n' + + prot_top_sections[1]) + prot_top_sections = prot_top_combined.split('; Include water topology') + prot_top_combined = (prot_top_sections[0] + + '; Include ligand topology\n' + + lig_top_updated + + '\n; Include water topology' + + prot_top_sections[1]) + prot_top_combined += 'base 1\n' -for itp in itp_texts: - # child tops may also refer to each other; we need to check this - itp_texts[itp] = combine_tops(itp_texts[itp], itp_texts) + # save complex topology + with open(cmplx_top, 'w') as f: + f.write(prot_top_combined) + -with open('top_output.top', 'w') as f: - # now combine all children into the parent - f.write(combine_tops(top_text, itp_texts)) +def main(): + parser = argparse.ArgumentParser( + description='Perform SMD runs for dynamic undocking') + parser.add_argument('--lig-top', help='Ligand TOP file.') + parser.add_argument('--prot-top', help='Protein TOP file.') + parser.add_argument('--lig-gro', help='Ligand GRO file.') + parser.add_argument('--prot-gro', help='Protein GRO file.') + parser.add_argument('--complex-top', help='Complex TOP file.') + parser.add_argument('--complex-gro', help='Complex GRO file.') + args = parser.parse_args() + merge_gro_files(args.prot_gro, args.lig_gro, args.complex_gro) + merge_top_files(args.prot_top, args.lig_top, args.complex_top) + + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/complex.gro Wed Apr 15 14:14:54 2020 -0400 @@ -0,0 +1,2218 @@ +GROningen MAchine for Chemical Simulation + 2215 + 1LYS N 1 4.434 3.396 2.469 + 1LYS H1 2 4.510 3.450 2.431 + 1LYS H2 3 4.368 3.376 2.397 + 1LYS H3 4 4.390 3.448 2.542 + 1LYS CA 5 4.487 3.269 2.524 + 1LYS HA 6 4.531 3.217 2.451 + 1LYS CB 7 4.585 3.306 2.636 + 1LYS HB1 8 4.661 3.357 2.597 + 1LYS HB2 9 4.537 3.363 2.703 + 1LYS CG 10 4.643 3.187 2.711 + 1LYS HG1 11 4.574 3.151 2.773 + 1LYS HG2 12 4.668 3.116 2.644 + 1LYS CD 13 4.767 3.227 2.790 + 1LYS HD1 14 4.843 3.245 2.727 + 1LYS HD2 15 4.747 3.309 2.843 + 1LYS CE 16 4.804 3.113 2.883 + 1LYS HE1 17 4.739 3.108 2.959 + 1LYS HE2 18 4.804 3.026 2.834 + 1LYS NZ 19 4.940 3.139 2.937 + 1LYS HZ1 20 4.967 3.065 2.999 + 1LYS HZ2 21 5.006 3.144 2.861 + 1LYS HZ3 22 4.940 3.226 2.987 + 1LYS C 23 4.372 3.188 2.583 + 1LYS O 24 4.293 3.243 2.659 + 2VAL N 25 4.372 3.058 2.563 + 2VAL H 26 4.434 3.022 2.493 + 2VAL CA 27 4.288 2.962 2.634 + 2VAL HA 28 4.215 3.014 2.677 + 2VAL CB 29 4.212 2.865 2.544 + 2VAL HB 30 4.284 2.814 2.497 + 2VAL CG1 31 4.123 2.770 2.624 + 2VAL HG11 32 4.075 2.709 2.561 + 2VAL HG12 33 4.180 2.717 2.686 + 2VAL HG13 34 4.056 2.823 2.676 + 2VAL CG2 35 4.127 2.933 2.438 + 2VAL HG21 36 4.081 2.864 2.383 + 2VAL HG22 37 4.060 2.992 2.482 + 2VAL HG23 38 4.186 2.989 2.379 + 2VAL C 39 4.378 2.893 2.738 + 2VAL O 40 4.474 2.823 2.701 + 3PHE N 41 4.347 2.917 2.863 + 3PHE H 42 4.273 2.981 2.883 + 3PHE CA 43 4.417 2.852 2.975 + 3PHE HA 44 4.513 2.859 2.950 + 3PHE CB 45 4.395 2.925 3.108 + 3PHE HB1 46 4.303 2.964 3.109 + 3PHE HB2 47 4.404 2.860 3.183 + 3PHE CG 48 4.492 3.036 3.129 + 3PHE CD1 49 4.465 3.167 3.087 + 3PHE HD1 50 4.379 3.187 3.040 + 3PHE CD2 51 4.598 3.018 3.220 + 3PHE HD2 52 4.611 2.928 3.262 + 3PHE CE1 53 4.556 3.270 3.110 + 3PHE HE1 54 4.546 3.357 3.063 + 3PHE CE2 55 4.685 3.121 3.251 + 3PHE HE2 56 4.764 3.104 3.310 + 3PHE CZ 57 4.662 3.249 3.200 + 3PHE HZ 58 4.720 3.326 3.228 + 3PHE C 59 4.372 2.706 2.990 + 3PHE O 60 4.250 2.678 2.981 + 4GLY N 61 4.470 2.626 3.034 + 4GLY H 62 4.565 2.657 3.035 + 4GLY CA 63 4.435 2.490 3.080 + 4GLY HA1 64 4.360 2.454 3.024 + 4GLY HA2 65 4.514 2.430 3.073 + 4GLY C 66 4.390 2.504 3.225 + 4GLY O 67 4.428 2.602 3.289 + 5ARG N 68 4.303 2.416 3.270 + 5ARG H 69 4.269 2.346 3.207 + 5ARG CA 70 4.254 2.416 3.408 + 5ARG HA 71 4.196 2.496 3.415 + 5ARG CB 72 4.174 2.288 3.434 + 5ARG HB1 73 4.098 2.284 3.370 + 5ARG HB2 74 4.234 2.209 3.420 + 5ARG CG 75 4.119 2.282 3.575 + 5ARG HG1 76 4.195 2.279 3.640 + 5ARG HG2 77 4.063 2.363 3.592 + 5ARG CD 78 4.036 2.162 3.595 + 5ARG HD1 79 4.002 2.161 3.689 + 5ARG HD2 80 3.958 2.167 3.532 + 5ARG NE 81 4.104 2.037 3.571 + 5ARG HE 82 4.100 2.002 3.478 + 5ARG CZ 83 4.171 1.963 3.657 + 5ARG NH1 84 4.182 1.995 3.786 + 5ARG HH11 85 4.137 2.078 3.820 + 5ARG HH12 86 4.234 1.937 3.848 + 5ARG NH2 87 4.223 1.846 3.614 + 5ARG HH21 88 4.209 1.817 3.520 + 5ARG HH22 89 4.274 1.788 3.677 + 5ARG C 90 4.365 2.435 3.511 + 5ARG O 91 4.365 2.527 3.597 + 6CYS N 92 4.465 2.347 3.506 + 6CYS H 93 4.465 2.278 3.434 + 6CYS CA 94 4.576 2.349 3.602 + 6CYS HA 95 4.529 2.364 3.689 + 6CYS CB 96 4.647 2.215 3.605 + 6CYS HB1 97 4.668 2.196 3.509 + 6CYS HB2 98 4.732 2.234 3.654 + 6CYS SG 99 4.552 2.082 3.681 + 6CYS C 100 4.673 2.467 3.589 + 6CYS O 101 4.713 2.523 3.693 + 7GLU N 102 4.684 2.510 3.465 + 7GLU H 103 4.638 2.462 3.391 + 7GLU CA 104 4.766 2.631 3.436 + 7GLU HA 105 4.858 2.617 3.474 + 7GLU CB 106 4.776 2.647 3.285 + 7GLU HB1 107 4.821 2.564 3.250 + 7GLU HB2 108 4.683 2.651 3.250 + 7GLU CG 109 4.852 2.767 3.229 + 7GLU HG1 110 4.811 2.849 3.268 + 7GLU HG2 111 4.947 2.760 3.260 + 7GLU CD 112 4.856 2.786 3.080 + 7GLU OE1 113 4.765 2.726 3.018 + 7GLU OE2 114 4.940 2.857 3.029 + 7GLU C 115 4.703 2.755 3.501 + 7GLU O 116 4.772 2.835 3.566 + 8LEU N 117 4.572 2.767 3.485 + 8LEU H 118 4.524 2.697 3.432 + 8LEU CA 119 4.494 2.878 3.542 + 8LEU HA 120 4.538 2.963 3.511 + 8LEU CB 121 4.351 2.879 3.486 + 8LEU HB1 122 4.355 2.884 3.386 + 8LEU HB2 123 4.304 2.795 3.514 + 8LEU CG 124 4.270 2.997 3.536 + 8LEU HG 125 4.276 3.004 3.636 + 8LEU CD1 126 4.328 3.128 3.483 + 8LEU HD11 127 4.274 3.205 3.517 + 8LEU HD12 128 4.422 3.137 3.514 + 8LEU HD13 129 4.325 3.127 3.383 + 8LEU CD2 130 4.123 2.976 3.507 + 8LEU HD21 131 4.070 3.055 3.541 + 8LEU HD22 132 4.109 2.967 3.409 + 8LEU HD23 133 4.091 2.893 3.553 + 8LEU C 134 4.503 2.875 3.694 + 8LEU O 135 4.514 2.979 3.759 + 9ALA N 136 4.473 2.760 3.750 + 9ALA H 137 4.444 2.684 3.691 + 9ALA CA 138 4.482 2.738 3.895 + 9ALA HA 139 4.406 2.788 3.936 + 9ALA CB 140 4.464 2.591 3.929 + 9ALA HB1 141 4.470 2.578 4.028 + 9ALA HB2 142 4.374 2.560 3.897 + 9ALA HB3 143 4.535 2.537 3.885 + 9ALA C 144 4.612 2.793 3.951 + 9ALA O 145 4.613 2.860 4.057 + 10ALA N 146 4.725 2.760 3.887 + 10ALA H 147 4.718 2.701 3.807 + 10ALA CA 148 4.859 2.805 3.929 + 10ALA HA 149 4.867 2.781 4.025 + 10ALA CB 150 4.969 2.733 3.851 + 10ALA HB1 151 5.058 2.765 3.882 + 10ALA HB2 152 4.962 2.634 3.868 + 10ALA HB3 153 4.958 2.751 3.753 + 10ALA C 154 4.872 2.956 3.913 + 10ALA O 155 4.917 3.012 4.014 + 11ALA N 156 4.821 3.014 3.806 + 11ALA H 157 4.779 2.957 3.734 + 11ALA CA 158 4.824 3.160 3.789 + 11ALA HA 159 4.921 3.185 3.800 + 11ALA CB 160 4.785 3.204 3.649 + 11ALA HB1 161 4.789 3.304 3.643 + 11ALA HB2 162 4.848 3.164 3.583 + 11ALA HB3 163 4.692 3.173 3.630 + 11ALA C 164 4.747 3.232 3.899 + 11ALA O 165 4.793 3.328 3.962 + 12MET N 166 4.627 3.183 3.926 + 12MET H 167 4.595 3.104 3.874 + 12MET CA 168 4.538 3.240 4.028 + 12MET HA 169 4.532 3.337 4.006 + 12MET CB 170 4.397 3.183 4.019 + 12MET HB1 171 4.402 3.083 4.015 + 12MET HB2 172 4.344 3.212 4.098 + 12MET CG 173 4.330 3.234 3.894 + 12MET HG1 174 4.330 3.334 3.900 + 12MET HG2 175 4.388 3.206 3.817 + 12MET SD 176 4.161 3.161 3.890 + 12MET CE 177 4.077 3.276 3.781 + 12MET HE1 178 3.982 3.247 3.770 + 12MET HE2 179 4.080 3.367 3.820 + 12MET HE3 180 4.122 3.276 3.692 + 12MET C 181 4.597 3.234 4.168 + 12MET O 182 4.589 3.326 4.251 + 13LYS N 183 4.667 3.125 4.198 + 13LYS H 184 4.672 3.053 4.129 + 13LYS CA 185 4.737 3.101 4.325 + 13LYS HA 186 4.673 3.108 4.402 + 13LYS CB 187 4.791 2.957 4.324 + 13LYS HB1 188 4.714 2.894 4.317 + 13LYS HB2 189 4.850 2.947 4.244 + 13LYS CG 190 4.872 2.917 4.447 + 13LYS HG1 191 4.949 2.861 4.417 + 13LYS HG2 192 4.907 3.001 4.490 + 13LYS CD 193 4.795 2.840 4.550 + 13LYS HD1 194 4.820 2.873 4.641 + 13LYS HD2 195 4.697 2.853 4.535 + 13LYS CE 196 4.827 2.693 4.542 + 13LYS HE1 197 4.866 2.672 4.452 + 13LYS HE2 198 4.894 2.669 4.613 + 13LYS NZ 199 4.706 2.608 4.562 + 13LYS HZ1 200 4.731 2.512 4.555 + 13LYS HZ2 201 4.666 2.627 4.652 + 13LYS HZ3 202 4.638 2.630 4.491 + 13LYS C 203 4.844 3.209 4.340 + 13LYS O 204 4.849 3.276 4.445 + 14ARG N 205 4.925 3.225 4.236 + 14ARG H 206 4.909 3.171 4.153 + 14ARG CA 207 5.037 3.320 4.238 + 14ARG HA 208 5.087 3.297 4.322 + 14ARG CB 209 5.137 3.297 4.127 + 14ARG HB1 210 5.226 3.324 4.162 + 14ARG HB2 211 5.137 3.199 4.107 + 14ARG CG 212 5.115 3.370 3.996 + 14ARG HG1 213 5.043 3.324 3.944 + 14ARG HG2 214 5.088 3.464 4.014 + 14ARG CD 215 5.242 3.369 3.916 + 14ARG HD1 216 5.234 3.431 3.838 + 14ARG HD2 217 5.319 3.399 3.973 + 14ARG NE 218 5.267 3.233 3.868 + 14ARG HE 219 5.328 3.173 3.920 + 14ARG CZ 220 5.208 3.188 3.756 + 14ARG NH1 221 5.167 3.281 3.669 + 14ARG HH11 222 5.182 3.378 3.689 + 14ARG HH12 223 5.123 3.253 3.584 + 14ARG NH2 224 5.193 3.058 3.736 + 14ARG HH21 225 5.226 2.992 3.804 + 14ARG HH22 226 5.149 3.025 3.652 + 14ARG C 227 4.991 3.464 4.255 + 14ARG O 228 5.054 3.545 4.325 + 15HIS N 229 4.866 3.487 4.213 + 15HIS H 230 4.812 3.411 4.177 + 15HIS CA 231 4.806 3.621 4.220 + 15HIS HA 232 4.886 3.681 4.221 + 15HIS CB 233 4.720 3.654 4.095 + 15HIS HB1 234 4.671 3.572 4.065 + 15HIS HB2 235 4.655 3.726 4.117 + 15HIS CG 236 4.806 3.701 3.984 + 15HIS ND1 237 4.844 3.626 3.876 + 15HIS CD2 238 4.872 3.819 3.966 + 15HIS HD2 239 4.864 3.901 4.023 + 15HIS CE1 240 4.919 3.693 3.793 + 15HIS HE1 241 4.947 3.666 3.701 + 15HIS NE2 242 4.950 3.804 3.856 + 15HIS HE2 243 5.022 3.868 3.827 + 15HIS C 244 4.729 3.648 4.348 + 15HIS O 245 4.659 3.750 4.362 + 16GLY N 246 4.728 3.555 4.439 + 16GLY H 247 4.767 3.467 4.413 + 16GLY CA 248 4.674 3.564 4.574 + 16GLY HA1 249 4.723 3.496 4.629 + 16GLY HA2 250 4.697 3.656 4.607 + 16GLY C 251 4.524 3.542 4.588 + 16GLY O 252 4.463 3.602 4.680 + 17LEU N 253 4.464 3.469 4.494 + 17LEU H 254 4.520 3.432 4.420 + 17LEU CA 255 4.322 3.442 4.497 + 17LEU HA 256 4.284 3.526 4.536 + 17LEU CB 257 4.263 3.427 4.357 + 17LEU HB1 258 4.323 3.366 4.306 + 17LEU HB2 259 4.173 3.384 4.367 + 17LEU CG 260 4.243 3.551 4.273 + 17LEU HG 261 4.331 3.598 4.265 + 17LEU CD1 262 4.191 3.504 4.137 + 17LEU HD11 263 4.177 3.583 4.078 + 17LEU HD12 264 4.258 3.443 4.096 + 17LEU HD13 265 4.105 3.455 4.150 + 17LEU CD2 266 4.154 3.657 4.335 + 17LEU HD21 267 4.146 3.735 4.273 + 17LEU HD22 268 4.063 3.618 4.351 + 17LEU HD23 269 4.193 3.687 4.422 + 17LEU C 270 4.283 3.330 4.594 + 17LEU O 271 4.162 3.321 4.622 + 18ASP N 272 4.376 3.243 4.628 + 18ASP H 273 4.469 3.253 4.590 + 18ASP CA 274 4.347 3.134 4.720 + 18ASP HA 275 4.270 3.090 4.674 + 18ASP CB 276 4.454 3.025 4.727 + 18ASP HB1 277 4.481 3.000 4.634 + 18ASP HB2 278 4.533 3.060 4.777 + 18ASP CG 279 4.400 2.903 4.798 + 18ASP OD1 280 4.279 2.877 4.812 + 18ASP OD2 281 4.490 2.822 4.833 + 18ASP C 282 4.299 3.184 4.857 + 18ASP O 283 4.381 3.240 4.933 + 19ASN N 284 4.173 3.161 4.887 + 19ASN H 285 4.117 3.111 4.822 + 19ASN CA 286 4.110 3.205 5.012 + 19ASN HA 287 4.027 3.151 5.001 + 19ASN CB 288 4.175 3.162 5.144 + 19ASN HB1 289 4.172 3.063 5.148 + 19ASN HB2 290 4.270 3.193 5.142 + 19ASN CG 291 4.114 3.213 5.273 + 19ASN OD1 292 3.995 3.189 5.302 + 19ASN ND2 293 4.183 3.298 5.352 + 19ASN HD21 294 4.274 3.328 5.326 + 19ASN HD22 295 4.142 3.331 5.437 + 19ASN C 296 4.083 3.356 5.017 + 19ASN O 297 4.041 3.402 5.124 + 20TYR N 298 4.095 3.427 4.908 + 20TYR H 299 4.122 3.382 4.822 + 20TYR CA 300 4.069 3.572 4.908 + 20TYR HA 301 4.128 3.612 4.978 + 20TYR CB 302 4.105 3.636 4.774 + 20TYR HB1 303 4.196 3.605 4.747 + 20TYR HB2 304 4.039 3.607 4.705 + 20TYR CG 305 4.104 3.787 4.781 + 20TYR CD1 306 4.212 3.851 4.843 + 20TYR HD1 307 4.285 3.796 4.885 + 20TYR CD2 308 3.996 3.862 4.736 + 20TYR HD2 309 3.916 3.817 4.697 + 20TYR CE1 310 4.219 3.990 4.846 + 20TYR HE1 311 4.302 4.036 4.878 + 20TYR CE2 312 4.000 4.002 4.745 + 20TYR HE2 313 3.925 4.057 4.708 + 20TYR CZ 314 4.108 4.064 4.805 + 20TYR OH 315 4.112 4.199 4.820 + 20TYR HH 316 4.026 4.238 4.786 + 20TYR C 317 3.921 3.596 4.943 + 20TYR O 318 3.827 3.549 4.879 + 21ARG N 319 3.907 3.676 5.047 + 21ARG H 320 3.989 3.710 5.093 + 21ARG CA 321 3.775 3.717 5.099 + 21ARG HA 322 3.795 3.767 5.183 + 21ARG CB 323 3.699 3.819 5.012 + 21ARG HB1 324 3.706 3.789 4.917 + 21ARG HB2 325 3.603 3.818 5.040 + 21ARG CG 326 3.749 3.961 5.021 + 21ARG HG1 327 3.849 3.960 5.017 + 21ARG HG2 328 3.713 4.011 4.941 + 21ARG CD 329 3.709 4.037 5.144 + 21ARG HD1 330 3.645 4.111 5.121 + 21ARG HD2 331 3.667 3.977 5.211 + 21ARG NE 332 3.830 4.094 5.199 + 21ARG HE 333 3.852 4.053 5.288 + 21ARG CZ 334 3.920 4.185 5.165 + 21ARG NH1 335 4.048 4.148 5.152 + 21ARG HH11 336 4.074 4.052 5.168 + 21ARG HH12 337 4.118 4.215 5.126 + 21ARG NH2 338 3.892 4.306 5.116 + 21ARG HH21 339 3.797 4.334 5.104 + 21ARG HH22 340 3.966 4.368 5.093 + 21ARG C 341 3.694 3.593 5.129 + 21ARG O 342 3.571 3.595 5.128 + 22GLY N 343 3.767 3.487 5.167 + 22GLY H 344 3.866 3.492 5.159 + 22GLY CA 345 3.708 3.364 5.219 + 22GLY HA1 346 3.775 3.323 5.282 + 22GLY HA2 347 3.626 3.389 5.269 + 22GLY C 348 3.673 3.264 5.111 + 22GLY O 349 3.606 3.164 5.145 + 23TYR N 350 3.719 3.285 4.989 + 23TYR H 351 3.777 3.365 4.971 + 23TYR CA 352 3.687 3.194 4.878 + 23TYR HA 353 3.618 3.132 4.917 + 23TYR CB 354 3.633 3.273 4.758 + 23TYR HB1 355 3.698 3.345 4.737 + 23TYR HB2 356 3.625 3.211 4.680 + 23TYR CG 357 3.498 3.336 4.780 + 23TYR CD1 358 3.383 3.258 4.781 + 23TYR HD1 359 3.389 3.160 4.761 + 23TYR CD2 360 3.488 3.472 4.813 + 23TYR HD2 361 3.570 3.528 4.817 + 23TYR CE1 362 3.258 3.314 4.809 + 23TYR HE1 363 3.176 3.257 4.809 + 23TYR CE2 364 3.363 3.529 4.840 + 23TYR HE2 365 3.356 3.627 4.860 + 23TYR CZ 366 3.250 3.450 4.837 + 23TYR OH 367 3.127 3.506 4.858 + 23TYR HH 368 3.137 3.603 4.877 + 23TYR C 369 3.810 3.115 4.830 + 23TYR O 370 3.902 3.181 4.781 + 24SER N 371 3.801 2.984 4.848 + 24SER H 372 3.718 2.945 4.889 + 24SER CA 373 3.912 2.897 4.808 + 24SER HA 374 3.993 2.933 4.854 + 24SER CB 375 3.890 2.755 4.858 + 24SER HB1 376 3.969 2.698 4.836 + 24SER HB2 377 3.875 2.755 4.957 + 24SER OG 378 3.778 2.696 4.798 + 24SER HG 379 3.767 2.603 4.833 + 24SER C 380 3.934 2.900 4.656 + 24SER O 381 3.842 2.931 4.581 + 25LEU N 382 4.057 2.865 4.621 + 25LEU H 383 4.121 2.833 4.691 + 25LEU CA 384 4.102 2.871 4.481 + 25LEU HA 385 4.106 2.967 4.454 + 25LEU CB 386 4.239 2.803 4.475 + 25LEU HB1 387 4.301 2.848 4.539 + 25LEU HB2 388 4.229 2.707 4.501 + 25LEU CG 389 4.299 2.810 4.336 + 25LEU HG 390 4.240 2.764 4.269 + 25LEU CD1 391 4.315 2.955 4.296 + 25LEU HD11 392 4.355 2.960 4.204 + 25LEU HD12 393 4.226 2.999 4.296 + 25LEU HD13 394 4.376 3.001 4.361 + 25LEU CD2 395 4.438 2.743 4.342 + 25LEU HD21 396 4.480 2.746 4.252 + 25LEU HD22 397 4.495 2.792 4.408 + 25LEU HD23 398 4.428 2.648 4.371 + 25LEU C 399 4.001 2.806 4.385 + 25LEU O 400 3.985 2.854 4.273 + 26GLY N 401 3.948 2.690 4.425 + 26GLY H 402 3.975 2.652 4.513 + 26GLY CA 403 3.852 2.618 4.343 + 26GLY HA1 404 3.902 2.584 4.263 + 26GLY HA2 405 3.819 2.541 4.397 + 26GLY C 406 3.732 2.700 4.295 + 26GLY O 407 3.687 2.687 4.179 + 27ASN N 408 3.688 2.790 4.383 + 27ASN H 409 3.731 2.793 4.473 + 27ASN CA 410 3.581 2.885 4.353 + 27ASN HA 411 3.500 2.829 4.335 + 27ASN CB 412 3.546 2.975 4.472 + 27ASN HB1 413 3.630 3.008 4.516 + 27ASN HB2 414 3.492 3.053 4.442 + 27ASN CG 415 3.466 2.889 4.572 + 27ASN OD1 416 3.349 2.855 4.549 + 27ASN ND2 417 3.533 2.867 4.684 + 27ASN HD21 418 3.624 2.905 4.696 + 27ASN HD22 419 3.492 2.813 4.757 + 27ASN C 420 3.614 2.963 4.227 + 27ASN O 421 3.530 2.983 4.139 + 28TRP N 422 3.732 3.021 4.225 + 28TRP H 423 3.794 3.004 4.302 + 28TRP CA 424 3.781 3.109 4.118 + 28TRP HA 425 3.714 3.181 4.099 + 28TRP CB 426 3.908 3.176 4.169 + 28TRP HB1 427 3.976 3.105 4.190 + 28TRP HB2 428 3.944 3.236 4.097 + 28TRP CG 429 3.892 3.260 4.292 + 28TRP CD1 430 3.916 3.224 4.422 + 28TRP HD1 431 3.947 3.134 4.452 + 28TRP CD2 432 3.830 3.390 4.296 + 28TRP NE1 433 3.890 3.331 4.503 + 28TRP HE1 434 3.912 3.335 4.601 + 28TRP CE2 435 3.832 3.430 4.431 + 28TRP CE3 436 3.787 3.479 4.197 + 28TRP HE3 437 3.793 3.454 4.100 + 28TRP CZ2 438 3.789 3.556 4.471 + 28TRP HZ2 439 3.793 3.586 4.566 + 28TRP CZ3 440 3.738 3.602 4.235 + 28TRP HZ3 441 3.700 3.665 4.167 + 28TRP CH2 442 3.741 3.639 4.369 + 28TRP HH2 443 3.707 3.729 4.395 + 28TRP C 444 3.792 3.036 3.985 + 28TRP O 445 3.772 3.094 3.876 + 29VAL N 446 3.855 2.916 3.993 + 29VAL H 447 3.891 2.884 4.081 + 29VAL CA 448 3.871 2.833 3.872 + 29VAL HA 449 3.915 2.891 3.803 + 29VAL CB 450 3.963 2.711 3.903 + 29VAL HB 451 3.926 2.654 3.976 + 29VAL CG1 452 3.976 2.622 3.781 + 29VAL HG11 453 4.035 2.544 3.802 + 29VAL HG12 454 3.886 2.588 3.754 + 29VAL HG13 455 4.016 2.674 3.705 + 29VAL CG2 456 4.099 2.767 3.944 + 29VAL HG21 457 4.161 2.691 3.965 + 29VAL HG22 458 4.137 2.821 3.869 + 29VAL HG23 459 4.088 2.825 4.025 + 29VAL C 460 3.736 2.796 3.810 + 29VAL O 461 3.715 2.812 3.690 + 30CYS N 462 3.648 2.753 3.897 + 30CYS H 463 3.678 2.742 3.992 + 30CYS CA 464 3.510 2.719 3.866 + 30CYS HA 465 3.518 2.642 3.803 + 30CYS CB 466 3.432 2.667 3.984 + 30CYS HB1 467 3.492 2.598 4.025 + 30CYS HB2 468 3.425 2.745 4.046 + 30CYS SG 469 3.270 2.600 3.936 + 30CYS C 470 3.437 2.834 3.797 + 30CYS O 471 3.387 2.814 3.684 + 31ALA N 472 3.451 2.953 3.854 + 31ALA H 473 3.504 2.960 3.939 + 31ALA CA 474 3.393 3.075 3.798 + 31ALA HA 475 3.294 3.059 3.795 + 31ALA CB 476 3.415 3.195 3.887 + 31ALA HB1 477 3.373 3.276 3.845 + 31ALA HB2 478 3.372 3.179 3.976 + 31ALA HB3 479 3.513 3.211 3.899 + 31ALA C 480 3.447 3.097 3.655 + 31ALA O 481 3.365 3.131 3.567 + 32ALA N 482 3.579 3.097 3.638 + 32ALA H 483 3.637 3.084 3.719 + 32ALA CA 484 3.644 3.116 3.509 + 32ALA HA 485 3.618 3.207 3.477 + 32ALA CB 486 3.796 3.110 3.527 + 32ALA HB1 487 3.841 3.122 3.439 + 32ALA HB2 488 3.825 3.182 3.590 + 32ALA HB3 489 3.822 3.021 3.565 + 32ALA C 490 3.592 3.016 3.405 + 32ALA O 491 3.575 3.048 3.288 + 33LYS N 492 3.571 2.892 3.448 + 33LYS H 493 3.589 2.872 3.544 + 33LYS CA 494 3.524 2.784 3.363 + 33LYS HA 495 3.595 2.778 3.293 + 33LYS CB 496 3.520 2.648 3.432 + 33LYS HB1 497 3.613 2.626 3.460 + 33LYS HB2 498 3.462 2.657 3.513 + 33LYS CG 499 3.468 2.532 3.348 + 33LYS HG1 500 3.468 2.450 3.406 + 33LYS HG2 501 3.374 2.553 3.321 + 33LYS CD 502 3.548 2.502 3.222 + 33LYS HD1 503 3.566 2.587 3.173 + 33LYS HD2 504 3.634 2.458 3.247 + 33LYS CE 505 3.467 2.408 3.134 + 33LYS HE1 506 3.439 2.329 3.188 + 33LYS HE2 507 3.385 2.457 3.102 + 33LYS NZ 508 3.540 2.360 3.015 + 33LYS HZ1 509 3.481 2.299 2.961 + 33LYS HZ2 510 3.567 2.438 2.958 + 33LYS HZ3 511 3.622 2.310 3.044 + 33LYS C 512 3.388 2.818 3.301 + 33LYS O 513 3.379 2.813 3.178 + 34PHE N 514 3.295 2.857 3.385 + 34PHE H 515 3.320 2.875 3.481 + 34PHE CA 516 3.155 2.874 3.342 + 34PHE HA 517 3.136 2.814 3.265 + 34PHE CB 518 3.061 2.829 3.454 + 34PHE HB1 519 3.089 2.871 3.540 + 34PHE HB2 520 2.967 2.858 3.432 + 34PHE CG 521 3.062 2.679 3.470 + 34PHE CD1 522 3.019 2.597 3.366 + 34PHE HD1 523 2.976 2.637 3.285 + 34PHE CD2 524 3.125 2.625 3.582 + 34PHE HD2 525 3.158 2.685 3.655 + 34PHE CE1 526 3.035 2.458 3.376 + 34PHE HE1 527 3.008 2.399 3.300 + 34PHE CE2 528 3.142 2.486 3.593 + 34PHE HE2 529 3.191 2.448 3.671 + 34PHE CZ 530 3.090 2.403 3.493 + 34PHE HZ 531 3.092 2.303 3.506 + 34PHE C 532 3.133 3.013 3.283 + 34PHE O 533 3.048 3.031 3.191 + 35GLU N 534 3.223 3.103 3.322 + 35GLU H 535 3.295 3.079 3.387 + 35GLU CA 536 3.216 3.241 3.267 + 35GLU HA 537 3.116 3.252 3.267 + 35GLU CB 538 3.268 3.351 3.356 + 35GLU HB1 539 3.362 3.327 3.380 + 35GLU HB2 540 3.267 3.435 3.302 + 35GLU CG 541 3.197 3.383 3.486 + 35GLU HG1 542 3.188 3.297 3.536 + 35GLU HG2 543 3.257 3.445 3.537 + 35GLU CD 544 3.061 3.447 3.481 + 35GLU OE1 545 3.039 3.498 3.369 + 35GLU OE2 546 2.993 3.465 3.580 + 35GLU C 547 3.264 3.256 3.125 + 35GLU O 548 3.199 3.313 3.036 + 36SER N 549 3.385 3.210 3.100 + 36SER H 550 3.429 3.160 3.174 + 36SER CA 551 3.461 3.224 2.977 + 36SER HA 552 3.390 3.260 2.917 + 36SER CB 553 3.581 3.315 3.002 + 36SER HB1 554 3.630 3.332 2.916 + 36SER HB2 555 3.552 3.402 3.041 + 36SER OG 556 3.673 3.257 3.092 + 36SER HG 557 3.750 3.319 3.106 + 36SER C 558 3.512 3.096 2.910 + 36SER O 559 3.573 3.108 2.803 + 37ASN N 560 3.494 2.984 2.974 + 37ASN H 561 3.431 2.984 3.052 + 37ASN CA 562 3.561 2.859 2.937 + 37ASN HA 563 3.542 2.791 3.009 + 37ASN CB 564 3.501 2.811 2.805 + 37ASN HB1 565 3.404 2.836 2.803 + 37ASN HB2 566 3.549 2.856 2.730 + 37ASN CG 567 3.514 2.660 2.789 + 37ASN OD1 568 3.562 2.589 2.878 + 37ASN ND2 569 3.485 2.613 2.668 + 37ASN HD21 570 3.457 2.675 2.595 + 37ASN HD22 571 3.491 2.514 2.650 + 37ASN C 572 3.713 2.871 2.937 + 37ASN O 573 3.779 2.825 2.842 + 38PHE N 574 3.767 2.950 3.029 + 38PHE H 575 3.707 2.996 3.094 + 38PHE CA 576 3.911 2.973 3.039 + 38PHE HA 577 3.916 3.031 3.121 + 38PHE CB 578 3.989 2.844 3.062 + 38PHE HB1 579 3.980 2.787 2.981 + 38PHE HB2 580 4.086 2.868 3.075 + 38PHE CG 581 3.947 2.763 3.181 + 38PHE CD1 582 3.908 2.819 3.301 + 38PHE HD1 583 3.904 2.919 3.309 + 38PHE CD2 584 3.949 2.622 3.168 + 38PHE HD2 585 3.976 2.580 3.082 + 38PHE CE1 586 3.875 2.743 3.411 + 38PHE HE1 587 3.846 2.787 3.496 + 38PHE CE2 588 3.912 2.543 3.278 + 38PHE HE2 589 3.906 2.444 3.268 + 38PHE CZ 590 3.882 2.603 3.402 + 38PHE HZ 591 3.865 2.546 3.483 + 38PHE C 592 3.970 3.052 2.922 + 38PHE O 593 4.090 3.041 2.897 + 39ASN N 594 3.892 3.141 2.864 + 39ASN H 595 3.800 3.156 2.901 + 39ASN CA 596 3.932 3.219 2.747 + 39ASN HA 597 4.022 3.187 2.717 + 39ASN CB 598 3.839 3.192 2.630 + 39ASN HB1 599 3.824 3.093 2.625 + 39ASN HB2 600 3.751 3.237 2.649 + 39ASN CG 601 3.886 3.239 2.495 + 39ASN OD1 602 3.956 3.337 2.471 + 39ASN ND2 603 3.856 3.148 2.402 + 39ASN HD21 604 3.809 3.064 2.427 + 39ASN HD22 605 3.881 3.165 2.306 + 39ASN C 606 3.952 3.365 2.785 + 39ASN O 607 3.852 3.427 2.825 + 40THR N 608 4.075 3.411 2.774 + 40THR H 609 4.146 3.348 2.746 + 40THR CA 610 4.112 3.549 2.801 + 40THR HA 611 4.064 3.560 2.888 + 40THR CB 612 4.266 3.572 2.825 + 40THR HB 613 4.283 3.658 2.873 + 40THR OG1 614 4.325 3.578 2.689 + 40THR HG1 615 4.424 3.592 2.696 + 40THR CG2 616 4.339 3.474 2.918 + 40THR HG21 617 4.436 3.499 2.924 + 40THR HG22 618 4.298 3.477 3.009 + 40THR HG23 619 4.332 3.381 2.881 + 40THR C 620 4.048 3.651 2.708 + 40THR O 621 4.030 3.767 2.746 + 41GLN N 622 3.998 3.605 2.596 + 41GLN H 623 3.991 3.506 2.585 + 41GLN CA 624 3.950 3.691 2.486 + 41GLN HA 625 3.989 3.781 2.508 + 41GLN CB 626 4.003 3.644 2.350 + 41GLN HB1 627 3.981 3.547 2.339 + 41GLN HB2 628 3.958 3.696 2.278 + 41GLN CG 629 4.153 3.662 2.339 + 41GLN HG1 630 4.193 3.676 2.430 + 41GLN HG2 631 4.195 3.583 2.295 + 41GLN CD 632 4.174 3.786 2.254 + 41GLN OE1 633 4.134 3.793 2.138 + 41GLN NE2 634 4.226 3.885 2.325 + 41GLN HE21 635 4.245 3.872 2.422 + 41GLN HE22 636 4.245 3.973 2.281 + 41GLN C 637 3.797 3.700 2.480 + 41GLN O 638 3.748 3.764 2.383 + 42ALA N 639 3.731 3.626 2.566 + 42ALA H 640 3.781 3.574 2.635 + 42ALA CA 641 3.584 3.620 2.561 + 42ALA HA 642 3.559 3.588 2.469 + 42ALA CB 643 3.533 3.522 2.667 + 42ALA HB1 644 3.434 3.518 2.664 + 42ALA HB2 645 3.571 3.431 2.650 + 42ALA HB3 646 3.563 3.554 2.758 + 42ALA C 647 3.524 3.759 2.586 + 42ALA O 648 3.562 3.831 2.679 + 43THR N 649 3.426 3.791 2.503 + 43THR H 650 3.408 3.731 2.425 + 43THR CA 651 3.342 3.911 2.519 + 43THR HA 652 3.361 3.936 2.615 + 43THR CB 653 3.379 4.035 2.430 + 43THR HB 654 3.324 4.115 2.450 + 43THR OG1 655 3.353 3.994 2.291 + 43THR HG1 656 3.376 4.070 2.230 + 43THR CG2 657 3.523 4.083 2.449 + 43THR HG21 658 3.540 4.162 2.389 + 43THR HG22 659 3.536 4.110 2.544 + 43THR HG23 660 3.586 4.010 2.426 + 43THR C 661 3.196 3.873 2.496 + 43THR O 662 3.170 3.789 2.408 + 44ASN N 663 3.107 3.936 2.570 + 44ASN H 664 3.139 4.003 2.638 + 44ASN CA 665 2.962 3.912 2.556 + 44ASN HA 666 2.946 3.872 2.466 + 44ASN CB 667 2.914 3.810 2.659 + 44ASN HB1 668 2.956 3.722 2.640 + 44ASN HB2 669 2.940 3.841 2.750 + 44ASN CG 670 2.763 3.794 2.655 + 44ASN OD1 671 2.711 3.734 2.559 + 44ASN ND2 672 2.689 3.855 2.748 + 44ASN HD21 673 2.733 3.910 2.819 + 44ASN HD22 674 2.589 3.845 2.747 + 44ASN C 675 2.888 4.046 2.571 + 44ASN O 676 2.915 4.122 2.664 + 45ARG N 677 2.804 4.074 2.475 + 45ARG H 678 2.790 4.005 2.403 + 45ARG CA 679 2.728 4.198 2.465 + 45ARG HA 680 2.782 4.268 2.513 + 45ARG CB 681 2.712 4.246 2.321 + 45ARG HB1 682 2.798 4.288 2.290 + 45ARG HB2 683 2.691 4.167 2.262 + 45ARG CG 684 2.599 4.348 2.311 + 45ARG HG1 685 2.575 4.364 2.216 + 45ARG HG2 686 2.519 4.315 2.360 + 45ARG CD 687 2.648 4.475 2.374 + 45ARG HD1 688 2.572 4.535 2.399 + 45ARG HD2 689 2.704 4.457 2.455 + 45ARG NE 690 2.729 4.538 2.269 + 45ARG HE 691 2.829 4.542 2.274 + 45ARG CZ 692 2.660 4.589 2.165 + 45ARG NH1 693 2.527 4.595 2.157 + 45ARG HH11 694 2.471 4.560 2.232 + 45ARG HH12 695 2.483 4.635 2.076 + 45ARG NH2 696 2.735 4.632 2.064 + 45ARG HH21 697 2.835 4.624 2.069 + 45ARG HH22 698 2.692 4.671 1.983 + 45ARG C 699 2.594 4.178 2.534 + 45ARG O 700 2.538 4.068 2.524 + 46ASN N 701 2.553 4.279 2.612 + 46ASN H 702 2.608 4.362 2.617 + 46ASN CA 703 2.428 4.269 2.689 + 46ASN HA 704 2.393 4.177 2.675 + 46ASN CB 705 2.456 4.285 2.837 + 46ASN HB1 706 2.493 4.377 2.852 + 46ASN HB2 707 2.368 4.276 2.886 + 46ASN CG 708 2.552 4.186 2.899 + 46ASN OD1 709 2.664 4.228 2.932 + 46ASN ND2 710 2.510 4.060 2.907 + 46ASN HD21 711 2.420 4.035 2.873 + 46ASN HD22 712 2.570 3.990 2.947 + 46ASN C 713 2.324 4.368 2.636 + 46ASN O 714 2.360 4.472 2.579 + 47THR N 715 2.201 4.345 2.678 + 47THR H 716 2.186 4.267 2.739 + 47THR CA 717 2.085 4.427 2.642 + 47THR HA 718 2.092 4.428 2.543 + 47THR CB 719 1.948 4.364 2.688 + 47THR HB 720 1.867 4.407 2.649 + 47THR OG1 721 1.949 4.382 2.833 + 47THR HG1 722 1.865 4.344 2.871 + 47THR CG2 723 1.931 4.217 2.648 + 47THR HG21 724 1.842 4.184 2.680 + 47THR HG22 725 1.936 4.209 2.549 + 47THR HG23 726 2.004 4.163 2.690 + 47THR C 727 2.098 4.573 2.686 + 47THR O 728 2.058 4.659 2.606 + 48ASP N 729 2.161 4.600 2.799 + 48ASP H 730 2.193 4.522 2.853 + 48ASP CA 731 2.186 4.734 2.850 + 48ASP HA 732 2.102 4.778 2.820 + 48ASP CB 733 2.200 4.735 3.003 + 48ASP HB1 734 2.192 4.830 3.035 + 48ASP HB2 735 2.127 4.680 3.043 + 48ASP CG 736 2.335 4.679 3.050 + 48ASP OD1 737 2.408 4.622 2.968 + 48ASP OD2 738 2.373 4.706 3.166 + 48ASP C 739 2.299 4.813 2.785 + 48ASP O 740 2.323 4.924 2.836 + 49GLY N 741 2.363 4.764 2.681 + 49GLY H 742 2.335 4.674 2.646 + 49GLY CA 743 2.472 4.832 2.612 + 49GLY HA1 744 2.463 4.812 2.515 + 49GLY HA2 745 2.459 4.930 2.628 + 49GLY C 746 2.613 4.794 2.657 + 49GLY O 747 2.715 4.831 2.598 + 50SER N 748 2.615 4.728 2.774 + 50SER H 749 2.529 4.708 2.819 + 50SER CA 750 2.742 4.685 2.839 + 50SER HA 751 2.808 4.757 2.825 + 50SER CB 752 2.725 4.671 2.989 + 50SER HB1 753 2.814 4.663 3.033 + 50SER HB2 754 2.676 4.750 3.026 + 50SER OG 755 2.651 4.555 3.021 + 50SER HG 756 2.641 4.548 3.120 + 50SER C 757 2.796 4.558 2.773 + 50SER O 758 2.725 4.488 2.697 + 51THR N 759 2.925 4.539 2.794 + 51THR H 760 2.977 4.608 2.843 + 51THR CA 761 2.995 4.418 2.747 + 51THR HA 762 2.927 4.351 2.716 + 51THR CB 763 3.088 4.453 2.625 + 51THR HB 764 3.160 4.519 2.648 + 51THR OG1 765 3.008 4.520 2.526 + 51THR HG1 766 3.065 4.543 2.447 + 51THR CG2 767 3.167 4.332 2.572 + 51THR HG21 768 3.224 4.360 2.495 + 51THR HG22 769 3.224 4.295 2.645 + 51THR HG23 770 3.102 4.262 2.541 + 51THR C 771 3.070 4.359 2.867 + 51THR O 772 3.114 4.433 2.955 + 52ASP N 773 3.069 4.227 2.874 + 52ASP H 774 3.010 4.176 2.812 + 52ASP CA 775 3.151 4.152 2.971 + 52ASP HA 776 3.168 4.210 3.050 + 52ASP CB 777 3.075 4.027 3.012 + 52ASP HB1 778 3.063 3.968 2.932 + 52ASP HB2 779 3.127 3.978 3.082 + 52ASP CG 780 2.938 4.061 3.067 + 52ASP OD1 781 2.920 4.155 3.143 + 52ASP OD2 782 2.850 3.976 3.045 + 52ASP C 783 3.282 4.111 2.904 + 52ASP O 784 3.283 4.069 2.786 + 53TYR N 785 3.390 4.135 2.976 + 53TYR H 786 3.379 4.164 3.072 + 53TYR CA 787 3.526 4.122 2.922 + 53TYR HA 788 3.508 4.087 2.830 + 53TYR CB 789 3.597 4.259 2.918 + 53TYR HB1 790 3.591 4.301 3.009 + 53TYR HB2 791 3.693 4.244 2.895 + 53TYR CG 792 3.542 4.358 2.818 + 53TYR CD1 793 3.582 4.362 2.685 + 53TYR HD1 794 3.652 4.298 2.653 + 53TYR CD2 795 3.449 4.453 2.862 + 53TYR HD2 796 3.425 4.456 2.959 + 53TYR CE1 797 3.527 4.454 2.595 + 53TYR HE1 798 3.554 4.454 2.499 + 53TYR CE2 799 3.389 4.542 2.774 + 53TYR HE2 800 3.315 4.602 2.805 + 53TYR CZ 801 3.434 4.547 2.642 + 53TYR OH 802 3.384 4.642 2.558 + 53TYR HH 803 3.319 4.700 2.607 + 53TYR C 804 3.614 4.021 2.996 + 53TYR O 805 3.627 4.023 3.118 + 54GLY N 806 3.673 3.934 2.918 + 54GLY H 807 3.640 3.928 2.824 + 54GLY CA 808 3.783 3.845 2.955 + 54GLY HA1 809 3.825 3.815 2.869 + 54GLY HA2 810 3.848 3.901 3.006 + 54GLY C 811 3.748 3.722 3.038 + 54GLY O 812 3.632 3.678 3.041 + 55ILE N 813 3.854 3.671 3.099 + 55ILE H 814 3.941 3.720 3.097 + 55ILE CA 815 3.843 3.541 3.168 + 55ILE HA 816 3.803 3.480 3.100 + 55ILE CB 817 3.987 3.496 3.211 + 55ILE HB 818 4.059 3.510 3.143 + 55ILE CG1 819 3.977 3.343 3.235 + 55ILE HG11 820 3.934 3.329 3.325 + 55ILE HG12 821 3.917 3.305 3.164 + 55ILE CG2 822 4.038 3.583 3.328 + 55ILE HG21 823 4.129 3.553 3.355 + 55ILE HG22 824 4.041 3.679 3.300 + 55ILE HG23 825 3.976 3.573 3.406 + 55ILE CD 826 4.108 3.264 3.233 + 55ILE HD1 827 4.089 3.167 3.250 + 55ILE HD2 828 4.152 3.274 3.144 + 55ILE HD3 829 4.169 3.299 3.304 + 55ILE C 830 3.740 3.537 3.280 + 55ILE O 831 3.675 3.432 3.298 + 56LEU N 832 3.720 3.650 3.343 + 56LEU H 833 3.776 3.730 3.321 + 56LEU CA 834 3.615 3.662 3.447 + 56LEU HA 835 3.576 3.571 3.460 + 56LEU CB 836 3.680 3.704 3.579 + 56LEU HB1 837 3.737 3.785 3.562 + 56LEU HB2 838 3.606 3.729 3.643 + 56LEU CG 839 3.767 3.597 3.647 + 56LEU HG 840 3.839 3.561 3.587 + 56LEU CD1 841 3.831 3.662 3.768 + 56LEU HD11 842 3.889 3.595 3.815 + 56LEU HD12 843 3.887 3.739 3.739 + 56LEU HD13 844 3.760 3.693 3.830 + 56LEU CD2 845 3.679 3.480 3.686 + 56LEU HD21 846 3.735 3.409 3.730 + 56LEU HD22 847 3.609 3.511 3.750 + 56LEU HD23 848 3.635 3.442 3.605 + 56LEU C 849 3.496 3.746 3.401 + 56LEU O 850 3.414 3.773 3.490 + 57GLN N 851 3.484 3.772 3.272 + 57GLN H 852 3.558 3.746 3.210 + 57GLN CA 853 3.365 3.840 3.220 + 57GLN HA 854 3.388 3.877 3.130 + 57GLN CB 855 3.250 3.738 3.212 + 57GLN HB1 856 3.246 3.687 3.298 + 57GLN HB2 857 3.164 3.787 3.198 + 57GLN CG 858 3.271 3.641 3.097 + 57GLN HG1 859 3.361 3.598 3.108 + 57GLN HG2 860 3.200 3.571 3.101 + 57GLN CD 861 3.266 3.706 2.960 + 57GLN OE1 862 3.155 3.722 2.908 + 57GLN NE2 863 3.379 3.742 2.902 + 57GLN HE21 864 3.467 3.727 2.948 + 57GLN HE22 865 3.377 3.785 2.812 + 57GLN C 866 3.326 3.956 3.311 + 57GLN O 867 3.210 3.965 3.358 + 58ILE N 868 3.414 4.053 3.324 + 58ILE H 869 3.503 4.043 3.278 + 58ILE CA 870 3.391 4.174 3.402 + 58ILE HA 871 3.331 4.148 3.478 + 58ILE CB 872 3.528 4.228 3.454 + 58ILE HB 873 3.598 4.230 3.382 + 58ILE CG1 874 3.573 4.134 3.569 + 58ILE HG11 875 3.518 4.153 3.650 + 58ILE HG12 876 3.560 4.039 3.540 + 58ILE CG2 877 3.516 4.376 3.498 + 58ILE HG21 878 3.605 4.408 3.530 + 58ILE HG22 879 3.486 4.431 3.420 + 58ILE HG23 880 3.449 4.383 3.571 + 58ILE CD 881 3.723 4.157 3.603 + 58ILE HD1 882 3.750 4.096 3.677 + 58ILE HD2 883 3.779 4.139 3.522 + 58ILE HD3 884 3.736 4.252 3.632 + 58ILE C 885 3.318 4.278 3.317 + 58ILE O 886 3.353 4.303 3.200 + 59ASN N 887 3.213 4.329 3.377 + 59ASN H 888 3.199 4.310 3.474 + 59ASN CA 889 3.113 4.413 3.308 + 59ASN HA 890 3.108 4.381 3.213 + 59ASN CB 891 2.978 4.393 3.379 + 59ASN HB1 892 2.959 4.295 3.383 + 59ASN HB2 893 2.985 4.430 3.471 + 59ASN CG 894 2.863 4.461 3.308 + 59ASN OD1 895 2.844 4.579 3.343 + 59ASN ND2 896 2.814 4.394 3.206 + 59ASN HD21 897 2.852 4.306 3.180 + 59ASN HD22 898 2.737 4.432 3.154 + 59ASN C 899 3.153 4.559 3.294 + 59ASN O 900 3.190 4.623 3.393 + 60SER N 901 3.125 4.610 3.173 + 60SER H 902 3.083 4.552 3.103 + 60SER CA 903 3.155 4.753 3.142 + 60SER HA 904 3.244 4.762 3.187 + 60SER CB 905 3.162 4.776 2.992 + 60SER HB1 906 3.195 4.869 2.974 + 60SER HB2 907 3.225 4.710 2.951 + 60SER OG 908 3.041 4.763 2.923 + 60SER HG 909 3.057 4.780 2.825 + 60SER C 910 3.067 4.861 3.203 + 60SER O 911 3.103 4.980 3.190 + 61ARG N 912 2.951 4.828 3.253 + 61ARG H 913 2.918 4.734 3.244 + 61ARG CA 914 2.867 4.927 3.324 + 61ARG HA 915 2.867 5.005 3.261 + 61ARG CB 916 2.725 4.882 3.342 + 61ARG HB1 917 2.695 4.835 3.258 + 61ARG HB2 918 2.722 4.817 3.418 + 61ARG CG 919 2.630 4.997 3.371 + 61ARG HG1 920 2.665 5.056 3.443 + 61ARG HG2 921 2.612 5.051 3.289 + 61ARG CD 922 2.504 4.928 3.417 + 61ARG HD1 923 2.464 4.875 3.341 + 61ARG HD2 924 2.525 4.866 3.493 + 61ARG NE 925 2.408 5.027 3.461 + 61ARG HE 926 2.439 5.117 3.494 + 61ARG CZ 927 2.277 4.997 3.456 + 61ARG NH1 928 2.242 4.888 3.389 + 61ARG HH11 929 2.312 4.832 3.344 + 61ARG HH12 930 2.146 4.862 3.383 + 61ARG NH2 931 2.191 5.087 3.502 + 61ARG HH21 932 2.223 5.174 3.539 + 61ARG HH22 933 2.092 5.067 3.500 + 61ARG C 934 2.926 4.973 3.456 + 61ARG O 935 2.926 5.095 3.479 + 62TRP N 936 2.975 4.882 3.540 + 62TRP H 937 2.975 4.786 3.512 + 62TRP CA 938 3.030 4.918 3.670 + 62TRP HA 939 2.993 5.011 3.680 + 62TRP CB 940 2.981 4.823 3.780 + 62TRP HB1 941 3.028 4.735 3.770 + 62TRP HB2 942 3.003 4.862 3.870 + 62TRP CG 943 2.834 4.798 3.777 + 62TRP CD1 944 2.770 4.687 3.731 + 62TRP HD1 945 2.815 4.602 3.704 + 62TRP CD2 946 2.731 4.892 3.810 + 62TRP NE1 947 2.634 4.708 3.728 + 62TRP HE1 948 2.566 4.642 3.695 + 62TRP CE2 949 2.607 4.832 3.777 + 62TRP CE3 950 2.731 5.020 3.864 + 62TRP HE3 951 2.817 5.066 3.886 + 62TRP CZ2 952 2.485 4.895 3.798 + 62TRP HZ2 953 2.399 4.849 3.777 + 62TRP CZ3 954 2.610 5.083 3.886 + 62TRP HZ3 955 2.608 5.173 3.929 + 62TRP CH2 956 2.489 5.023 3.848 + 62TRP HH2 957 2.403 5.074 3.859 + 62TRP C 958 3.183 4.926 3.677 + 62TRP O 959 3.230 5.002 3.764 + 63TRP N 960 3.252 4.835 3.609 + 63TRP H 961 3.207 4.788 3.533 + 63TRP CA 962 3.389 4.802 3.639 + 63TRP HA 963 3.391 4.868 3.714 + 63TRP CB 964 3.405 4.654 3.678 + 63TRP HB1 965 3.399 4.598 3.596 + 63TRP HB2 966 3.494 4.641 3.721 + 63TRP CG 967 3.302 4.605 3.774 + 63TRP CD1 968 3.194 4.524 3.745 + 63TRP HD1 969 3.171 4.490 3.653 + 63TRP CD2 970 3.290 4.635 3.912 + 63TRP NE1 971 3.122 4.496 3.857 + 63TRP HE1 972 3.045 4.434 3.863 + 63TRP CE2 973 3.174 4.569 3.960 + 63TRP CE3 974 3.367 4.710 3.999 + 63TRP HE3 975 3.450 4.756 3.967 + 63TRP CZ2 976 3.137 4.575 4.095 + 63TRP HZ2 977 3.057 4.526 4.129 + 63TRP CZ3 978 3.328 4.721 4.132 + 63TRP HZ3 979 3.381 4.778 4.195 + 63TRP CH2 980 3.216 4.653 4.179 + 63TRP HH2 981 3.191 4.661 4.275 + 63TRP C 982 3.507 4.854 3.562 + 63TRP O 983 3.612 4.880 3.624 + 64CYS N 984 3.494 4.853 3.432 + 64CYS H 985 3.410 4.815 3.393 + 64CYS CA 986 3.596 4.905 3.340 + 64CYS HA 987 3.664 4.956 3.393 + 64CYS CB 988 3.662 4.788 3.268 + 64CYS HB1 989 3.734 4.832 3.214 + 64CYS HB2 990 3.703 4.736 3.342 + 64CYS SG 991 3.554 4.685 3.166 + 64CYS C 992 3.530 4.998 3.238 + 64CYS O 993 3.408 4.993 3.220 + 65ASN N 994 3.614 5.079 3.176 + 65ASN H 995 3.711 5.074 3.198 + 65ASN CA 996 3.568 5.175 3.075 + 65ASN HA 997 3.469 5.182 3.089 + 65ASN CB 998 3.636 5.311 3.096 + 65ASN HB1 999 3.611 5.349 3.185 + 65ASN HB2 1000 3.735 5.301 3.091 + 65ASN CG 1001 3.589 5.404 2.985 + 65ASN OD1 1002 3.472 5.418 2.953 + 65ASN ND2 1003 3.689 5.456 2.914 + 65ASN HD21 1004 3.784 5.432 2.937 + 65ASN HD22 1005 3.671 5.518 2.839 + 65ASN C 1006 3.596 5.127 2.933 + 65ASN O 1007 3.711 5.094 2.902 + 66ASP N 1008 3.490 5.110 2.855 + 66ASP H 1009 3.398 5.119 2.894 + 66ASP CA 1010 3.508 5.080 2.712 + 66ASP HA 1011 3.607 5.071 2.700 + 66ASP CB 1012 3.444 4.948 2.678 + 66ASP HB1 1013 3.472 4.923 2.585 + 66ASP HB2 1014 3.477 4.879 2.742 + 66ASP CG 1015 3.293 4.952 2.684 + 66ASP OD1 1016 3.227 5.052 2.713 + 66ASP OD2 1017 3.243 4.839 2.662 + 66ASP C 1018 3.464 5.194 2.621 + 66ASP O 1019 3.470 5.176 2.500 + 67GLY N 1020 3.421 5.303 2.681 + 67GLY H 1021 3.417 5.303 2.781 + 67GLY CA 1022 3.380 5.423 2.609 + 67GLY HA1 1023 3.369 5.494 2.678 + 67GLY HA2 1024 3.455 5.446 2.548 + 67GLY C 1025 3.252 5.417 2.527 + 67GLY O 1026 3.217 5.516 2.461 + 68ARG N 1027 3.180 5.306 2.532 + 68ARG H 1028 3.212 5.230 2.588 + 68ARG CA 1029 3.054 5.293 2.458 + 68ARG HA 1030 3.031 5.387 2.432 + 68ARG CB 1031 3.073 5.207 2.333 + 68ARG HB1 1032 2.986 5.202 2.284 + 68ARG HB2 1033 3.142 5.249 2.274 + 68ARG CG 1034 3.118 5.067 2.372 + 68ARG HG1 1035 3.201 5.073 2.427 + 68ARG HG2 1036 3.046 5.023 2.426 + 68ARG CD 1037 3.146 4.981 2.255 + 68ARG HD1 1038 3.150 5.037 2.172 + 68ARG HD2 1039 3.233 4.933 2.267 + 68ARG NE 1040 3.042 4.882 2.239 + 68ARG HE 1041 3.064 4.793 2.278 + 68ARG CZ 1042 2.922 4.888 2.182 + 68ARG NH1 1043 2.848 4.993 2.152 + 68ARG HH11 1044 2.882 5.085 2.174 + 68ARG HH12 1045 2.759 4.981 2.109 + 68ARG NH2 1046 2.888 4.775 2.117 + 68ARG HH21 1047 2.950 4.697 2.116 + 68ARG HH22 1048 2.799 4.769 2.071 + 68ARG C 1049 2.940 5.238 2.543 + 68ARG O 1050 2.837 5.200 2.488 + 69THR N 1051 2.957 5.252 2.672 + 69THR H 1052 3.040 5.297 2.705 + 69THR CA 1053 2.859 5.203 2.770 + 69THR HA 1054 2.791 5.157 2.712 + 69THR CB 1055 2.919 5.100 2.876 + 69THR HB 1056 2.989 5.137 2.937 + 69THR OG1 1057 2.983 4.995 2.795 + 69THR HG1 1058 3.023 4.927 2.856 + 69THR CG2 1059 2.810 5.048 2.971 + 69THR HG21 1060 2.851 4.984 3.037 + 69THR HG22 1061 2.770 5.125 3.021 + 69THR HG23 1062 2.739 5.001 2.919 + 69THR C 1063 2.797 5.322 2.845 + 69THR O 1064 2.866 5.386 2.924 + 70PRO N 1065 2.667 5.336 2.825 + 70PRO CA 1066 2.593 5.444 2.894 + 70PRO HA 1067 2.634 5.535 2.881 + 70PRO CB 1068 2.454 5.437 2.834 + 70PRO HB1 1069 2.393 5.382 2.891 + 70PRO HB2 1070 2.415 5.528 2.822 + 70PRO CG 1071 2.474 5.371 2.700 + 70PRO HG1 1072 2.390 5.324 2.671 + 70PRO HG2 1073 2.499 5.439 2.631 + 70PRO CD 1074 2.587 5.271 2.721 + 70PRO HD1 1075 2.553 5.183 2.752 + 70PRO HD2 1076 2.641 5.259 2.638 + 70PRO C 1077 2.594 5.414 3.043 + 70PRO O 1078 2.572 5.298 3.078 + 71GLY N 1079 2.614 5.511 3.127 + 71GLY H 1080 2.634 5.601 3.088 + 71GLY CA 1081 2.612 5.500 3.272 + 71GLY HA1 1082 2.604 5.593 3.308 + 71GLY HA2 1083 2.529 5.449 3.295 + 71GLY C 1084 2.731 5.433 3.338 + 71GLY O 1085 2.724 5.388 3.454 + 72SER N 1086 2.840 5.425 3.265 + 72SER H 1087 2.838 5.466 3.174 + 72SER CA 1088 2.964 5.360 3.308 + 72SER HA 1089 2.948 5.263 3.328 + 72SER CB 1090 3.064 5.362 3.193 + 72SER HB1 1091 3.043 5.288 3.129 + 72SER HB2 1092 3.058 5.450 3.146 + 72SER OG 1093 3.200 5.345 3.233 + 72SER HG 1094 3.258 5.348 3.152 + 72SER C 1095 3.012 5.420 3.439 + 72SER O 1096 3.003 5.544 3.454 + 73ARG N 1097 3.063 5.339 3.530 + 73ARG H 1098 3.059 5.241 3.511 + 73ARG CA 1099 3.123 5.382 3.656 + 73ARG HA 1100 3.101 5.479 3.646 + 73ARG CB 1101 3.059 5.317 3.780 + 73ARG HB1 1102 3.059 5.218 3.767 + 73ARG HB2 1103 3.116 5.340 3.859 + 73ARG CG 1104 2.917 5.360 3.811 + 73ARG HG1 1105 2.864 5.369 3.726 + 73ARG HG2 1106 2.873 5.293 3.871 + 73ARG CD 1107 2.919 5.492 3.879 + 73ARG HD1 1108 2.981 5.486 3.958 + 73ARG HD2 1109 2.953 5.560 3.815 + 73ARG NE 1110 2.791 5.539 3.929 + 73ARG HE 1111 2.772 5.532 4.027 + 73ARG CZ 1112 2.696 5.592 3.849 + 73ARG NH1 1113 2.682 5.555 3.721 + 73ARG HH11 1114 2.743 5.487 3.682 + 73ARG HH12 1115 2.611 5.597 3.665 + 73ARG NH2 1116 2.655 5.717 3.882 + 73ARG HH21 1117 2.695 5.763 3.960 + 73ARG HH22 1118 2.585 5.762 3.827 + 73ARG C 1119 3.275 5.368 3.670 + 73ARG O 1120 3.341 5.437 3.752 + 74ASN N 1121 3.333 5.276 3.596 + 74ASN H 1122 3.274 5.223 3.535 + 74ASN CA 1123 3.476 5.245 3.598 + 74ASN HA 1124 3.485 5.155 3.556 + 74ASN CB 1125 3.555 5.341 3.508 + 74ASN HB1 1126 3.505 5.351 3.422 + 74ASN HB2 1127 3.560 5.429 3.554 + 74ASN CG 1128 3.696 5.295 3.476 + 74ASN OD1 1129 3.730 5.179 3.502 + 74ASN ND2 1130 3.782 5.381 3.423 + 74ASN HD21 1131 3.753 5.475 3.405 + 74ASN HD22 1132 3.875 5.352 3.402 + 74ASN C 1133 3.530 5.234 3.740 + 74ASN O 1134 3.624 5.309 3.773 + 75LEU N 1135 3.470 5.148 3.821 + 75LEU H 1136 3.394 5.093 3.787 + 75LEU CA 1137 3.513 5.131 3.960 + 75LEU HA 1138 3.530 5.223 3.995 + 75LEU CB 1139 3.399 5.067 4.040 + 75LEU HB1 1140 3.366 4.987 3.990 + 75LEU HB2 1141 3.435 5.039 4.129 + 75LEU CG 1142 3.280 5.162 4.065 + 75LEU HG 1143 3.260 5.214 3.982 + 75LEU CD1 1144 3.155 5.081 4.101 + 75LEU HD11 1145 3.079 5.144 4.116 + 75LEU HD12 1146 3.133 5.019 4.025 + 75LEU HD13 1147 3.173 5.028 4.184 + 75LEU CD2 1148 3.314 5.259 4.178 + 75LEU HD21 1149 3.236 5.320 4.194 + 75LEU HD22 1150 3.333 5.207 4.261 + 75LEU HD23 1151 3.394 5.313 4.153 + 75LEU C 1152 3.650 5.063 3.975 + 75LEU O 1153 3.715 5.082 4.081 + 76CYS N 1154 3.695 4.993 3.873 + 76CYS H 1155 3.639 4.983 3.791 + 76CYS CA 1156 3.828 4.930 3.878 + 76CYS HA 1157 3.839 4.916 3.976 + 76CYS CB 1158 3.838 4.792 3.815 + 76CYS HB1 1159 3.798 4.805 3.724 + 76CYS HB2 1160 3.936 4.777 3.806 + 76CYS SG 1161 3.757 4.658 3.903 + 76CYS C 1162 3.937 5.022 3.826 + 76CYS O 1163 4.055 4.985 3.824 + 77ASN N 1164 3.894 5.130 3.764 + 77ASN H 1165 3.796 5.142 3.756 + 77ASN CA 1166 3.981 5.235 3.707 + 77ASN HA 1167 3.920 5.300 3.662 + 77ASN CB 1168 4.057 5.311 3.815 + 77ASN HB1 1169 3.995 5.329 3.892 + 77ASN HB2 1170 4.134 5.255 3.847 + 77ASN CG 1171 4.111 5.443 3.763 + 77ASN OD1 1172 4.033 5.521 3.707 + 77ASN ND2 1173 4.241 5.463 3.772 + 77ASN HD21 1174 4.300 5.393 3.812 + 77ASN HD22 1175 4.281 5.549 3.738 + 77ASN C 1176 4.069 5.178 3.597 + 77ASN O 1177 4.193 5.195 3.598 + 78ILE N 1178 4.013 5.103 3.505 + 78ILE H 1179 3.914 5.087 3.510 + 78ILE CA 1180 4.088 5.040 3.396 + 78ILE HA 1181 4.172 5.094 3.387 + 78ILE CB 1182 4.116 4.888 3.429 + 78ILE HB 1183 4.142 4.837 3.346 + 78ILE CG1 1184 3.986 4.826 3.482 + 78ILE HG11 1185 3.962 4.874 3.566 + 78ILE HG12 1186 3.915 4.841 3.413 + 78ILE CG2 1187 4.242 4.862 3.515 + 78ILE HG21 1188 4.252 4.764 3.531 + 78ILE HG22 1189 4.322 4.897 3.467 + 78ILE HG23 1190 4.232 4.910 3.602 + 78ILE CD 1191 3.992 4.674 3.512 + 78ILE HD1 1192 3.903 4.644 3.546 + 78ILE HD2 1193 4.014 4.624 3.429 + 78ILE HD3 1194 4.062 4.656 3.582 + 78ILE C 1195 4.008 5.047 3.266 + 78ILE O 1196 3.884 5.031 3.270 + 79PRO N 1197 4.081 5.041 3.156 + 79PRO CA 1198 4.017 5.025 3.025 + 79PRO HA 1199 3.939 5.085 3.009 + 79PRO CB 1200 4.124 5.059 2.923 + 79PRO HB1 1201 4.128 4.988 2.852 + 79PRO HB2 1202 4.105 5.147 2.880 + 79PRO CG 1203 4.253 5.065 2.996 + 79PRO HG1 1204 4.309 4.986 2.971 + 79PRO HG2 1205 4.302 5.149 2.971 + 79PRO CD 1206 4.226 5.064 3.146 + 79PRO HD1 1207 4.275 4.991 3.191 + 79PRO HD2 1208 4.250 5.152 3.187 + 79PRO C 1209 3.977 4.877 3.022 + 79PRO O 1210 4.056 4.789 3.067 + 80CYS N 1211 3.861 4.853 2.964 + 80CYS H 1212 3.804 4.929 2.933 + 80CYS CA 1213 3.815 4.714 2.943 + 80CYS HA 1214 3.812 4.682 3.038 + 80CYS CB 1215 3.673 4.696 2.892 + 80CYS HB1 1216 3.676 4.731 2.799 + 80CYS HB2 1217 3.661 4.597 2.890 + 80CYS SG 1218 3.545 4.778 2.991 + 80CYS C 1219 3.913 4.634 2.860 + 80CYS O 1220 3.919 4.510 2.879 + 81SER N 1221 3.975 4.691 2.759 + 81SER H 1222 3.951 4.786 2.739 + 81SER CA 1223 4.076 4.629 2.674 + 81SER HA 1224 4.022 4.560 2.626 + 81SER CB 1225 4.136 4.726 2.572 + 81SER HB1 1226 4.204 4.681 2.514 + 81SER HB2 1227 4.065 4.768 2.514 + 81SER OG 1228 4.201 4.830 2.644 + 81SER HG 1229 4.242 4.895 2.579 + 81SER C 1230 4.189 4.565 2.756 + 81SER O 1231 4.232 4.456 2.711 + 82ALA N 1232 4.221 4.619 2.872 + 82ALA H 1233 4.174 4.702 2.903 + 82ALA CA 1234 4.325 4.558 2.956 + 82ALA HA 1235 4.402 4.542 2.894 + 82ALA CB 1236 4.370 4.655 3.065 + 82ALA HB1 1237 4.441 4.612 3.121 + 82ALA HB2 1238 4.407 4.738 3.023 + 82ALA HB3 1239 4.292 4.679 3.123 + 82ALA C 1240 4.285 4.422 3.013 + 82ALA O 1241 4.368 4.342 3.059 + 83LEU N 1242 4.155 4.396 3.015 + 83LEU H 1243 4.093 4.467 2.981 + 83LEU CA 1244 4.095 4.271 3.063 + 83LEU HA 1245 4.152 4.234 3.136 + 83LEU CB 1246 3.960 4.304 3.124 + 83LEU HB1 1247 3.904 4.344 3.051 + 83LEU HB2 1248 3.919 4.218 3.153 + 83LEU CG 1249 3.949 4.398 3.243 + 83LEU HG 1250 3.991 4.484 3.213 + 83LEU CD1 1251 3.802 4.419 3.281 + 83LEU HD11 1252 3.797 4.481 3.360 + 83LEU HD12 1253 3.752 4.459 3.204 + 83LEU HD13 1254 3.761 4.331 3.306 + 83LEU CD2 1255 4.026 4.349 3.365 + 83LEU HD21 1256 4.015 4.415 3.440 + 83LEU HD22 1257 3.990 4.260 3.393 + 83LEU HD23 1258 4.123 4.340 3.342 + 83LEU C 1259 4.104 4.158 2.962 + 83LEU O 1260 4.065 4.044 2.993 + 84LEU N 1261 4.145 4.189 2.840 + 84LEU H 1262 4.168 4.284 2.821 + 84LEU CA 1263 4.159 4.092 2.732 + 84LEU HA 1264 4.111 4.010 2.765 + 84LEU CB 1265 4.089 4.141 2.606 + 84LEU HB1 1266 4.140 4.222 2.575 + 84LEU HB2 1267 4.098 4.069 2.537 + 84LEU CG 1268 3.943 4.180 2.610 + 84LEU HG 1269 3.931 4.247 2.683 + 84LEU CD1 1270 3.899 4.239 2.475 + 84LEU HD11 1271 3.803 4.264 2.480 + 84LEU HD12 1272 3.954 4.320 2.455 + 84LEU HD13 1273 3.913 4.171 2.403 + 84LEU CD2 1274 3.858 4.056 2.634 + 84LEU HD21 1275 3.761 4.082 2.637 + 84LEU HD22 1276 3.873 3.991 2.560 + 84LEU HD23 1277 3.884 4.015 2.721 + 84LEU C 1278 4.303 4.046 2.710 + 84LEU O 1279 4.331 3.986 2.605 + 85SER N 1280 4.392 4.082 2.799 + 85SER H 1281 4.364 4.142 2.874 + 85SER CA 1282 4.532 4.037 2.794 + 85SER HA 1283 4.565 4.060 2.703 + 85SER CB 1284 4.609 4.110 2.904 + 85SER HB1 1285 4.595 4.209 2.899 + 85SER HB2 1286 4.583 4.077 2.995 + 85SER OG 1287 4.746 4.083 2.884 + 85SER HG 1288 4.800 4.130 2.954 + 85SER C 1289 4.545 3.886 2.817 + 85SER O 1290 4.474 3.826 2.899 + 86SER N 1291 4.660 3.836 2.773 + 86SER H 1292 4.722 3.895 2.721 + 86SER CA 1293 4.699 3.696 2.797 + 86SER HA 1294 4.618 3.642 2.777 + 86SER CB 1295 4.809 3.649 2.702 + 86SER HB1 1296 4.861 3.725 2.664 + 86SER HB2 1297 4.871 3.584 2.746 + 86SER OG 1298 4.738 3.583 2.598 + 86SER HG 1299 4.803 3.549 2.530 + 86SER C 1300 4.737 3.677 2.944 + 86SER O 1301 4.729 3.567 3.000 + 87ASP N 1302 4.783 3.786 3.000 + 87ASP H 1303 4.788 3.868 2.942 + 87ASP CA 1304 4.826 3.801 3.140 + 87ASP HA 1305 4.874 3.720 3.173 + 87ASP CB 1306 4.920 3.923 3.146 + 87ASP HB1 1307 4.999 3.902 3.088 + 87ASP HB2 1308 4.871 4.001 3.108 + 87ASP CG 1309 4.974 3.966 3.280 + 87ASP OD1 1310 4.932 3.932 3.393 + 87ASP OD2 1311 5.077 4.042 3.274 + 87ASP C 1312 4.698 3.828 3.220 + 87ASP O 1313 4.647 3.938 3.196 + 88ILE N 1314 4.671 3.747 3.321 + 88ILE H 1315 4.732 3.671 3.343 + 88ILE CA 1316 4.549 3.771 3.401 + 88ILE HA 1317 4.491 3.812 3.332 + 88ILE CB 1318 4.497 3.636 3.462 + 88ILE HB 1319 4.412 3.650 3.513 + 88ILE CG1 1320 4.590 3.582 3.574 + 88ILE HG11 1321 4.665 3.535 3.528 + 88ILE HG12 1322 4.625 3.662 3.622 + 88ILE CG2 1323 4.457 3.536 3.351 + 88ILE HG21 1324 4.424 3.451 3.392 + 88ILE HG22 1325 4.384 3.577 3.295 + 88ILE HG23 1326 4.536 3.517 3.293 + 88ILE CD 1327 4.534 3.485 3.681 + 88ILE HD1 1328 4.607 3.460 3.745 + 88ILE HD2 1329 4.460 3.529 3.731 + 88ILE HD3 1330 4.500 3.402 3.636 + 88ILE C 1331 4.556 3.876 3.511 + 88ILE O 1332 4.458 3.893 3.587 + 89THR N 1333 4.672 3.941 3.530 + 89THR H 1334 4.749 3.920 3.470 + 89THR CA 1335 4.689 4.039 3.636 + 89THR HA 1336 4.689 3.977 3.715 + 89THR CB 1337 4.825 4.121 3.625 + 89THR HB 1338 4.833 4.178 3.543 + 89THR OG1 1339 4.932 4.021 3.616 + 89THR HG1 1340 5.020 4.068 3.608 + 89THR CG2 1341 4.840 4.217 3.744 + 89THR HG21 1342 4.926 4.268 3.735 + 89THR HG22 1343 4.763 4.281 3.745 + 89THR HG23 1344 4.841 4.165 3.829 + 89THR C 1345 4.572 4.138 3.651 + 89THR O 1346 4.532 4.160 3.767 + 90ALA N 1347 4.549 4.210 3.543 + 90ALA H 1348 4.601 4.192 3.460 + 90ALA CA 1349 4.446 4.317 3.543 + 90ALA HA 1350 4.479 4.386 3.608 + 90ALA CB 1351 4.435 4.383 3.405 + 90ALA HB1 1352 4.365 4.455 3.408 + 90ALA HB2 1353 4.523 4.423 3.380 + 90ALA HB3 1354 4.409 4.314 3.337 + 90ALA C 1355 4.310 4.269 3.594 + 90ALA O 1356 4.235 4.329 3.674 + 91SER N 1357 4.273 4.154 3.537 + 91SER H 1358 4.335 4.112 3.471 + 91SER CA 1359 4.147 4.084 3.565 + 91SER HA 1360 4.076 4.149 3.541 + 91SER CB 1361 4.126 3.965 3.475 + 91SER HB1 1362 4.208 3.908 3.476 + 91SER HB2 1363 4.048 3.912 3.508 + 91SER OG 1364 4.100 3.995 3.341 + 91SER HG 1365 4.087 3.911 3.290 + 91SER C 1366 4.141 4.044 3.714 + 91SER O 1367 4.039 4.068 3.778 + 92VAL N 1368 4.248 3.983 3.762 + 92VAL H 1369 4.324 3.962 3.701 + 92VAL CA 1370 4.257 3.947 3.905 + 92VAL HA 1371 4.179 3.888 3.925 + 92VAL CB 1372 4.387 3.866 3.932 + 92VAL HB 1373 4.468 3.908 3.891 + 92VAL CG1 1374 4.411 3.861 4.082 + 92VAL HG11 1375 4.494 3.809 4.101 + 92VAL HG12 1376 4.420 3.954 4.117 + 92VAL HG13 1377 4.333 3.816 4.127 + 92VAL CG2 1378 4.376 3.729 3.868 + 92VAL HG21 1379 4.459 3.677 3.886 + 92VAL HG22 1380 4.297 3.681 3.907 + 92VAL HG23 1381 4.363 3.739 3.770 + 92VAL C 1382 4.246 4.073 3.993 + 92VAL O 1383 4.170 4.064 4.091 + 93ASN N 1384 4.318 4.178 3.958 + 93ASN H 1385 4.376 4.173 3.877 + 93ASN CA 1386 4.314 4.303 4.035 + 93ASN HA 1387 4.344 4.268 4.124 + 93ASN CB 1388 4.415 4.409 3.992 + 93ASN HB1 1389 4.411 4.419 3.892 + 93ASN HB2 1390 4.392 4.496 4.035 + 93ASN CG 1391 4.556 4.370 4.031 + 93ASN OD1 1392 4.653 4.429 3.979 + 93ASN ND2 1393 4.569 4.281 4.130 + 93ASN HD21 1394 4.488 4.243 4.174 + 93ASN HD22 1395 4.660 4.252 4.160 + 93ASN C 1396 4.173 4.365 4.047 + 93ASN O 1397 4.134 4.401 4.158 + 94CYS N 1398 4.108 4.362 3.934 + 94CYS H 1399 4.152 4.328 3.851 + 94CYS CA 1400 3.967 4.407 3.930 + 94CYS HA 1401 3.961 4.494 3.979 + 94CYS CB 1402 3.927 4.432 3.786 + 94CYS HB1 1403 3.998 4.493 3.749 + 94CYS HB2 1404 3.933 4.343 3.741 + 94CYS SG 1405 3.762 4.505 3.772 + 94CYS C 1406 3.876 4.315 4.009 + 94CYS O 1407 3.795 4.365 4.091 + 95ALA N 1408 3.892 4.185 3.993 + 95ALA H 1409 3.963 4.153 3.930 + 95ALA CA 1410 3.811 4.085 4.064 + 95ALA HA 1411 3.720 4.109 4.031 + 95ALA CB 1412 3.848 3.941 4.028 + 95ALA HB1 1413 3.789 3.879 4.079 + 95ALA HB2 1414 3.834 3.927 3.930 + 95ALA HB3 1415 3.943 3.924 4.052 + 95ALA C 1416 3.822 4.095 4.216 + 95ALA O 1417 3.720 4.080 4.285 + 96LYS N 1418 3.940 4.125 4.266 + 96LYS H 1419 4.019 4.128 4.204 + 96LYS CA 1420 3.961 4.153 4.409 + 96LYS HA 1421 3.928 4.070 4.453 + 96LYS CB 1422 4.108 4.173 4.444 + 96LYS HB1 1423 4.148 4.239 4.380 + 96LYS HB2 1424 4.114 4.209 4.538 + 96LYS CG 1425 4.185 4.041 4.437 + 96LYS HG1 1426 4.154 3.979 4.509 + 96LYS HG2 1427 4.170 3.999 4.348 + 96LYS CD 1428 4.334 4.069 4.455 + 96LYS HD1 1429 4.365 4.125 4.378 + 96LYS HD2 1430 4.346 4.120 4.540 + 96LYS CE 1431 4.418 3.944 4.461 + 96LYS HE1 1432 4.388 3.885 4.536 + 96LYS HE2 1433 4.412 3.893 4.375 + 96LYS NZ 1434 4.559 3.986 4.484 + 96LYS HZ1 1435 4.618 3.906 4.488 + 96LYS HZ2 1436 4.589 4.045 4.409 + 96LYS HZ3 1437 4.565 4.037 4.570 + 96LYS C 1438 3.878 4.274 4.458 + 96LYS O 1439 3.828 4.263 4.570 + 97LYS N 1440 3.864 4.372 4.372 + 97LYS H 1441 3.911 4.368 4.284 + 97LYS CA 1442 3.779 4.488 4.405 + 97LYS HA 1443 3.806 4.513 4.498 + 97LYS CB 1444 3.807 4.608 4.314 + 97LYS HB1 1445 3.787 4.581 4.220 + 97LYS HB2 1446 3.747 4.683 4.341 + 97LYS CG 1447 3.952 4.655 4.323 + 97LYS HG1 1448 3.970 4.685 4.417 + 97LYS HG2 1449 4.012 4.578 4.301 + 97LYS CD 1450 3.982 4.769 4.228 + 97LYS HD1 1451 3.946 4.747 4.137 + 97LYS HD2 1452 3.939 4.853 4.262 + 97LYS CE 1453 4.132 4.791 4.218 + 97LYS HE1 1454 4.171 4.803 4.309 + 97LYS HE2 1455 4.175 4.713 4.173 + 97LYS NZ 1456 4.155 4.914 4.138 + 97LYS HZ1 1457 4.253 4.931 4.130 + 97LYS HZ2 1458 4.115 4.903 4.047 + 97LYS HZ3 1459 4.111 4.992 4.183 + 97LYS C 1460 3.631 4.452 4.406 + 97LYS O 1461 3.555 4.494 4.494 + 98ILE N 1462 3.588 4.375 4.309 + 98ILE H 1463 3.654 4.343 4.241 + 98ILE CA 1464 3.450 4.331 4.294 + 98ILE HA 1465 3.397 4.416 4.296 + 98ILE CB 1466 3.429 4.262 4.157 + 98ILE HB 1467 3.494 4.187 4.149 + 98ILE CG1 1468 3.462 4.353 4.037 + 98ILE HG11 1469 3.396 4.427 4.036 + 98ILE HG12 1470 3.554 4.391 4.052 + 98ILE CG2 1471 3.287 4.201 4.149 + 98ILE HG21 1472 3.274 4.156 4.060 + 98ILE HG22 1473 3.275 4.133 4.222 + 98ILE HG23 1474 3.219 4.273 4.159 + 98ILE CD 1475 3.460 4.282 3.899 + 98ILE HD1 1476 3.483 4.348 3.828 + 98ILE HD2 1477 3.527 4.208 3.899 + 98ILE HD3 1478 3.369 4.245 3.882 + 98ILE C 1479 3.401 4.249 4.412 + 98ILE O 1480 3.304 4.287 4.480 + 99VAL N 1481 3.486 4.159 4.458 + 99VAL H 1482 3.578 4.155 4.421 + 99VAL CA 1483 3.447 4.063 4.563 + 99VAL HA 1484 3.353 4.032 4.546 + 99VAL CB 1485 3.538 3.939 4.553 + 99VAL HB 1486 3.542 3.909 4.458 + 99VAL CG1 1487 3.679 3.976 4.595 + 99VAL HG11 1488 3.738 3.895 4.588 + 99VAL HG12 1489 3.714 4.047 4.535 + 99VAL HG13 1490 3.678 4.009 4.689 + 99VAL CG2 1491 3.481 3.821 4.630 + 99VAL HG21 1492 3.543 3.743 4.622 + 99VAL HG22 1493 3.472 3.846 4.727 + 99VAL HG23 1494 3.392 3.797 4.593 + 99VAL C 1495 3.441 4.132 4.699 + 99VAL O 1496 3.372 4.083 4.790 + 100SER N 1497 3.519 4.237 4.708 + 100SER H 1498 3.572 4.265 4.629 + 100SER CA 1499 3.528 4.315 4.832 + 100SER HA 1500 3.521 4.252 4.910 + 100SER CB 1501 3.663 4.381 4.839 + 100SER HB1 1502 3.678 4.436 4.757 + 100SER HB2 1503 3.667 4.440 4.920 + 100SER OG 1504 3.769 4.288 4.849 + 100SER HG 1505 3.856 4.338 4.853 + 100SER C 1506 3.410 4.412 4.843 + 100SER O 1507 3.398 4.475 4.949 + 101ASP N 1508 3.329 4.422 4.742 + 101ASP H 1509 3.347 4.363 4.664 + 101ASP CA 1510 3.214 4.511 4.732 + 101ASP HA 1511 3.255 4.590 4.779 + 101ASP CB 1512 3.179 4.547 4.588 + 101ASP HB1 1513 3.258 4.527 4.530 + 101ASP HB2 1514 3.101 4.491 4.559 + 101ASP CG 1515 3.141 4.694 4.568 + 101ASP OD1 1516 3.223 4.784 4.594 + 101ASP OD2 1517 3.026 4.714 4.522 + 101ASP C 1518 3.090 4.480 4.815 + 101ASP O 1519 3.011 4.576 4.835 + 102GLY N 1520 3.070 4.356 4.856 + 102GLY H 1521 3.129 4.282 4.823 + 102GLY CA 1522 2.960 4.328 4.949 + 102GLY HA1 1523 3.000 4.317 5.040 + 102GLY HA2 1524 2.899 4.407 4.949 + 102GLY C 1525 2.879 4.203 4.917 + 102GLY O 1526 2.817 4.152 5.013 + 103ASN N 1527 2.878 4.162 4.791 + 103ASN H 1528 2.928 4.215 4.722 + 103ASN CA 1529 2.806 4.042 4.752 + 103ASN HA 1530 2.755 4.018 4.834 + 103ASN CB 1531 2.696 4.067 4.649 + 103ASN HB1 1532 2.672 4.164 4.651 + 103ASN HB2 1533 2.731 4.043 4.559 + 103ASN CG 1534 2.569 3.987 4.673 + 103ASN OD1 1535 2.549 3.920 4.777 + 103ASN ND2 1536 2.465 4.005 4.591 + 103ASN HD21 1537 2.472 4.070 4.516 + 103ASN HD22 1538 2.381 3.953 4.605 + 103ASN C 1539 2.897 3.922 4.727 + 103ASN O 1540 2.845 3.820 4.679 + 104GLY N 1541 3.022 3.933 4.767 + 104GLY H 1542 3.054 4.019 4.807 + 104GLY CA 1543 3.116 3.819 4.753 + 104GLY HA1 1544 3.207 3.847 4.781 + 104GLY HA2 1545 3.085 3.744 4.811 + 104GLY C 1546 3.115 3.776 4.606 + 104GLY O 1547 3.113 3.866 4.521 + 105MET N 1548 3.116 3.647 4.578 + 105MET H 1549 3.111 3.580 4.653 + 105MET CA 1550 3.126 3.599 4.439 + 105MET HA 1551 3.179 3.668 4.391 + 105MET CB 1552 3.202 3.467 4.430 + 105MET HB1 1553 3.165 3.404 4.499 + 105MET HB2 1554 3.188 3.428 4.339 + 105MET CG 1555 3.350 3.484 4.454 + 105MET HG1 1556 3.378 3.560 4.395 + 105MET HG2 1557 3.359 3.511 4.550 + 105MET SD 1558 3.436 3.328 4.416 + 105MET CE 1559 3.435 3.333 4.237 + 105MET HE1 1560 3.480 3.251 4.202 + 105MET HE2 1561 3.340 3.335 4.205 + 105MET HE3 1562 3.484 3.414 4.206 + 105MET C 1563 2.990 3.593 4.373 + 105MET O 1564 2.988 3.554 4.254 + 106ASN N 1565 2.888 3.646 4.441 + 106ASN H 1566 2.901 3.681 4.533 + 106ASN CA 1567 2.754 3.652 4.377 + 106ASN HA 1568 2.736 3.559 4.344 + 106ASN CB 1569 2.640 3.677 4.475 + 106ASN HB1 1570 2.663 3.756 4.533 + 106ASN HB2 1571 2.556 3.696 4.425 + 106ASN CG 1572 2.619 3.556 4.564 + 106ASN OD1 1573 2.582 3.449 4.511 + 106ASN ND2 1574 2.652 3.567 4.693 + 106ASN HD21 1575 2.690 3.653 4.727 + 106ASN HD22 1576 2.640 3.489 4.754 + 106ASN C 1577 2.755 3.745 4.256 + 106ASN O 1578 2.666 3.737 4.169 + 107ALA N 1579 2.860 3.827 4.247 + 107ALA H 1580 2.926 3.829 4.322 + 107ALA CA 1581 2.880 3.913 4.130 + 107ALA HA 1582 2.796 3.967 4.123 + 107ALA CB 1583 3.004 3.999 4.155 + 107ALA HB1 1584 3.019 4.059 4.076 + 107ALA HB2 1585 2.990 4.055 4.237 + 107ALA HB3 1586 3.084 3.940 4.168 + 107ALA C 1587 2.899 3.836 4.000 + 107ALA O 1588 2.871 3.891 3.893 + 108TRP N 1589 2.935 3.708 4.010 + 108TRP H 1590 2.952 3.669 4.101 + 108TRP CA 1591 2.951 3.624 3.891 + 108TRP HA 1592 2.956 3.685 3.812 + 108TRP CB 1593 3.082 3.545 3.901 + 108TRP HB1 1594 3.093 3.508 3.993 + 108TRP HB2 1595 3.081 3.469 3.835 + 108TRP CG 1596 3.198 3.636 3.870 + 108TRP CD1 1597 3.234 3.685 3.747 + 108TRP HD1 1598 3.190 3.662 3.660 + 108TRP CD2 1599 3.278 3.706 3.966 + 108TRP NE1 1600 3.339 3.772 3.762 + 108TRP HE1 1601 3.387 3.818 3.687 + 108TRP CE2 1602 3.369 3.786 3.894 + 108TRP CE3 1603 3.281 3.705 4.105 + 108TRP HE3 1604 3.217 3.649 4.157 + 108TRP CZ2 1605 3.466 3.860 3.959 + 108TRP HZ2 1606 3.533 3.914 3.907 + 108TRP CZ3 1607 3.375 3.782 4.170 + 108TRP HZ3 1608 3.378 3.784 4.270 + 108TRP CH2 1609 3.467 3.858 4.097 + 108TRP HH2 1610 3.535 3.912 4.146 + 108TRP C 1611 2.830 3.531 3.878 + 108TRP O 1612 2.822 3.444 3.966 + 109VAL N 1613 2.747 3.554 3.777 + 109VAL H 1614 2.766 3.625 3.709 + 109VAL CA 1615 2.625 3.472 3.769 + 109VAL HA 1616 2.585 3.480 3.861 + 109VAL CB 1617 2.513 3.528 3.681 + 109VAL HB 1618 2.488 3.616 3.723 + 109VAL CG1 1619 2.559 3.553 3.539 + 109VAL HG11 1620 2.483 3.589 3.485 + 109VAL HG12 1621 2.634 3.618 3.539 + 109VAL HG13 1622 2.589 3.466 3.498 + 109VAL CG2 1623 2.388 3.440 3.681 + 109VAL HG21 1624 2.319 3.482 3.622 + 109VAL HG22 1625 2.412 3.350 3.646 + 109VAL HG23 1626 2.352 3.432 3.774 + 109VAL C 1627 2.655 3.323 3.755 + 109VAL O 1628 2.590 3.243 3.826 + 110ALA N 1629 2.754 3.293 3.674 + 110ALA H 1630 2.805 3.368 3.632 + 110ALA CA 1631 2.795 3.155 3.643 + 110ALA HA 1632 2.710 3.111 3.615 + 110ALA CB 1633 2.884 3.140 3.521 + 110ALA HB1 1634 2.906 3.043 3.509 + 110ALA HB2 1635 2.836 3.174 3.441 + 110ALA HB3 1636 2.968 3.192 3.535 + 110ALA C 1637 2.848 3.086 3.768 + 110ALA O 1638 2.818 2.967 3.784 + 111TRP N 1639 2.910 3.160 3.856 + 111TRP H 1640 2.929 3.256 3.833 + 111TRP CA 1641 2.953 3.112 3.987 + 111TRP HA 1642 3.009 3.031 3.967 + 111TRP CB 1643 3.047 3.207 4.060 + 111TRP HB1 1644 3.130 3.220 4.006 + 111TRP HB2 1645 3.001 3.295 4.073 + 111TRP CG 1646 3.084 3.152 4.192 + 111TRP CD1 1647 3.184 3.060 4.216 + 111TRP HD1 1648 3.247 3.025 4.146 + 111TRP CD2 1649 3.018 3.171 4.317 + 111TRP NE1 1650 3.183 3.021 4.348 + 111TRP HE1 1651 3.248 2.958 4.391 + 111TRP CE2 1652 3.078 3.084 4.410 + 111TRP CE3 1653 2.916 3.258 4.358 + 111TRP HE3 1654 2.871 3.318 4.292 + 111TRP CZ2 1655 3.047 3.090 4.545 + 111TRP HZ2 1656 3.099 3.038 4.613 + 111TRP CZ3 1657 2.880 3.257 4.491 + 111TRP HZ3 1658 2.807 3.319 4.522 + 111TRP CH2 1659 2.942 3.173 4.583 + 111TRP HH2 1660 2.911 3.172 4.678 + 111TRP C 1661 2.832 3.070 4.072 + 111TRP O 1662 2.826 2.961 4.131 + 112ARG N 1663 2.742 3.166 4.090 + 112ARG H 1664 2.760 3.256 4.052 + 112ARG CA 1665 2.617 3.145 4.162 + 112ARG HA 1666 2.648 3.135 4.257 + 112ARG CB 1667 2.519 3.261 4.161 + 112ARG HB1 1668 2.471 3.255 4.074 + 112ARG HB2 1669 2.455 3.243 4.236 + 112ARG CG 1670 2.557 3.406 4.176 + 112ARG HG1 1671 2.609 3.418 4.261 + 112ARG HG2 1672 2.614 3.433 4.098 + 112ARG CD 1673 2.435 3.492 4.180 + 112ARG HD1 1674 2.366 3.447 4.237 + 112ARG HD2 1675 2.458 3.580 4.221 + 112ARG NE 1676 2.376 3.517 4.051 + 112ARG HE 1677 2.328 3.440 4.008 + 112ARG CZ 1678 2.377 3.632 3.981 + 112ARG NH1 1679 2.458 3.734 4.005 + 112ARG HH11 1680 2.524 3.729 4.080 + 112ARG HH12 1681 2.452 3.816 3.949 + 112ARG NH2 1682 2.270 3.663 3.907 + 112ARG HH21 1683 2.191 3.601 3.904 + 112ARG HH22 1684 2.269 3.748 3.854 + 112ARG C 1685 2.545 3.021 4.106 + 112ARG O 1686 2.498 2.941 4.189 + 113ASN N 1687 2.529 3.014 3.974 + 113ASN H 1688 2.574 3.081 3.915 + 113ASN CA 1689 2.444 2.908 3.916 + 113ASN HA 1690 2.364 2.909 3.975 + 113ASN CB 1691 2.395 2.940 3.775 + 113ASN HB1 1692 2.474 2.961 3.718 + 113ASN HB2 1693 2.348 2.859 3.740 + 113ASN CG 1694 2.298 3.058 3.769 + 113ASN OD1 1695 2.243 3.096 3.873 + 113ASN ND2 1696 2.282 3.118 3.651 + 113ASN HD21 1697 2.332 3.084 3.571 + 113ASN HD22 1698 2.220 3.195 3.643 + 113ASN C 1699 2.509 2.770 3.926 + 113ASN O 1700 2.443 2.667 3.948 + 114ARG N 1701 2.638 2.766 3.902 + 114ARG H 1702 2.689 2.852 3.907 + 114ARG CA 1703 2.714 2.646 3.871 + 114ARG HA 1704 2.647 2.573 3.888 + 114ARG CB 1705 2.760 2.653 3.725 + 114ARG HB1 1706 2.796 2.744 3.704 + 114ARG HB2 1707 2.832 2.585 3.708 + 114ARG CG 1708 2.638 2.623 3.637 + 114ARG HG1 1709 2.592 2.541 3.670 + 114ARG HG2 1710 2.574 2.700 3.642 + 114ARG CD 1711 2.671 2.602 3.494 + 114ARG HD1 1712 2.745 2.535 3.486 + 114ARG HD2 1713 2.591 2.568 3.445 + 114ARG NE 1714 2.713 2.730 3.437 + 114ARG HE 1715 2.770 2.790 3.493 + 114ARG CZ 1716 2.681 2.770 3.313 + 114ARG NH1 1717 2.636 2.685 3.221 + 114ARG HH11 1718 2.626 2.588 3.244 + 114ARG HH12 1719 2.612 2.717 3.130 + 114ARG NH2 1720 2.671 2.901 3.287 + 114ARG HH21 1721 2.689 2.968 3.360 + 114ARG HH22 1722 2.647 2.932 3.196 + 114ARG C 1723 2.824 2.606 3.966 + 114ARG O 1724 2.849 2.484 3.977 + 115CYS N 1725 2.872 2.699 4.044 + 115CYS H 1726 2.835 2.792 4.041 + 115CYS CA 1727 2.982 2.666 4.138 + 115CYS HA 1728 3.010 2.572 4.119 + 115CYS CB 1729 3.097 2.764 4.110 + 115CYS HB1 1730 3.061 2.853 4.136 + 115CYS HB2 1731 3.170 2.737 4.173 + 115CYS SG 1732 3.154 2.763 3.941 + 115CYS C 1733 2.943 2.655 4.283 + 115CYS O 1734 2.995 2.574 4.361 + 116LYS N 1735 2.869 2.754 4.329 + 116LYS H 1736 2.837 2.822 4.264 + 116LYS CA 1737 2.831 2.771 4.470 + 116LYS HA 1738 2.913 2.781 4.527 + 116LYS CB 1739 2.747 2.898 4.480 + 116LYS HB1 1740 2.805 2.977 4.458 + 116LYS HB2 1741 2.672 2.893 4.414 + 116LYS CG 1742 2.691 2.913 4.622 + 116LYS HG1 1743 2.661 2.824 4.655 + 116LYS HG2 1744 2.763 2.948 4.682 + 116LYS CD 1745 2.572 3.010 4.622 + 116LYS HD1 1746 2.586 3.080 4.552 + 116LYS HD2 1747 2.488 2.960 4.604 + 116LYS CE 1748 2.564 3.077 4.759 + 116LYS HE1 1749 2.560 3.006 4.830 + 116LYS HE2 1750 2.645 3.134 4.773 + 116LYS NZ 1751 2.443 3.163 4.772 + 116LYS HZ1 1752 2.442 3.205 4.863 + 116LYS HZ2 1753 2.446 3.235 4.702 + 116LYS HZ3 1754 2.361 3.108 4.759 + 116LYS C 1755 2.761 2.644 4.519 + 116LYS O 1756 2.680 2.585 4.446 + 117GLY N 1757 2.813 2.594 4.631 + 117GLY H 1758 2.893 2.637 4.672 + 117GLY CA 1759 2.754 2.475 4.694 + 117GLY HA1 1760 2.776 2.479 4.791 + 117GLY HA2 1761 2.655 2.481 4.682 + 117GLY C 1762 2.800 2.340 4.640 + 117GLY O 1763 2.748 2.235 4.683 + 118THR N 1764 2.887 2.342 4.541 + 118THR H 1765 2.915 2.431 4.503 + 118THR CA 1766 2.945 2.220 4.484 + 118THR HA 1767 2.887 2.144 4.515 + 118THR CB 1768 2.942 2.219 4.327 + 118THR HB 1769 2.955 2.128 4.286 + 118THR OG1 1770 3.054 2.302 4.283 + 118THR HG1 1771 3.056 2.305 4.183 + 118THR CG2 1772 2.808 2.272 4.274 + 118THR HG21 1773 2.808 2.271 4.174 + 118THR HG22 1774 2.733 2.215 4.308 + 118THR HG23 1775 2.794 2.366 4.306 + 118THR C 1776 3.085 2.200 4.543 + 118THR O 1777 3.130 2.274 4.632 + 119ASP N 1778 3.137 2.083 4.510 + 119ASP H 1779 3.080 2.018 4.460 + 119ASP CA 1780 3.275 2.045 4.543 + 119ASP HA 1781 3.294 2.075 4.636 + 119ASP CB 1782 3.291 1.893 4.541 + 119ASP HB1 1783 3.227 1.853 4.606 + 119ASP HB2 1784 3.272 1.859 4.449 + 119ASP CG 1785 3.433 1.852 4.579 + 119ASP OD1 1786 3.503 1.925 4.650 + 119ASP OD2 1787 3.470 1.737 4.547 + 119ASP C 1788 3.369 2.116 4.445 + 119ASP O 1789 3.416 2.057 4.345 + 120VAL N 1790 3.397 2.241 4.476 + 120VAL H 1791 3.354 2.280 4.558 + 120VAL CA 1792 3.487 2.326 4.398 + 120VAL HA 1793 3.454 2.308 4.305 + 120VAL CB 1794 3.470 2.475 4.430 + 120VAL HB 1795 3.538 2.527 4.377 + 120VAL CG1 1796 3.334 2.527 4.385 + 120VAL HG11 1797 3.326 2.625 4.408 + 120VAL HG12 1798 3.324 2.515 4.287 + 120VAL HG13 1799 3.261 2.477 4.432 + 120VAL CG2 1800 3.507 2.510 4.572 + 120VAL HG21 1801 3.494 2.608 4.587 + 120VAL HG22 1802 3.448 2.459 4.635 + 120VAL HG23 1803 3.602 2.486 4.589 + 120VAL C 1804 3.632 2.282 4.397 + 120VAL O 1805 3.708 2.322 4.308 + 121GLN N 1806 3.668 2.205 4.498 + 121GLN H 1807 3.603 2.190 4.572 + 121GLN CA 1808 3.800 2.140 4.506 + 121GLN HA 1809 3.869 2.213 4.501 + 121GLN CB 1810 3.807 2.067 4.640 + 121GLN HB1 1811 3.754 2.117 4.709 + 121GLN HB2 1812 3.770 1.974 4.630 + 121GLN CG 1813 3.951 2.058 4.684 + 121GLN HG1 1814 3.993 1.977 4.643 + 121GLN HG2 1815 4.000 2.140 4.653 + 121GLN CD 1816 3.960 2.050 4.834 + 121GLN OE1 1817 4.035 2.125 4.895 + 121GLN NE2 1818 3.886 1.949 4.882 + 121GLN HE21 1819 3.835 1.891 4.819 + 121GLN HE22 1820 3.883 1.932 4.981 + 121GLN C 1821 3.830 2.048 4.388 + 121GLN O 1822 3.946 2.029 4.349 + 122ALA N 1823 3.728 1.989 4.325 + 122ALA H 1824 3.638 1.995 4.368 + 122ALA CA 1825 3.737 1.917 4.198 + 122ALA HA 1826 3.786 1.833 4.223 + 122ALA CB 1827 3.598 1.886 4.145 + 122ALA HB1 1828 3.605 1.837 4.059 + 122ALA HB2 1829 3.549 1.830 4.212 + 122ALA HB3 1830 3.548 1.972 4.131 + 122ALA C 1831 3.817 1.991 4.090 + 122ALA O 1832 3.901 1.933 4.019 + 123TRP N 1833 3.800 2.124 4.091 + 123TRP H 1834 3.739 2.164 4.159 + 123TRP CA 1835 3.868 2.212 3.995 + 123TRP HA 1836 3.856 2.168 3.906 + 123TRP CB 1837 3.801 2.349 4.002 + 123TRP HB1 1838 3.799 2.382 4.096 + 123TRP HB2 1839 3.850 2.414 3.944 + 123TRP CG 1840 3.660 2.335 3.952 + 123TRP CD1 1841 3.546 2.323 4.026 + 123TRP HD1 1842 3.543 2.324 4.126 + 123TRP CD2 1843 3.622 2.317 3.815 + 123TRP NE1 1844 3.438 2.308 3.944 + 123TRP HE1 1845 3.343 2.303 3.975 + 123TRP CE2 1846 3.481 2.301 3.815 + 123TRP CE3 1847 3.693 2.309 3.695 + 123TRP HE3 1848 3.793 2.313 3.694 + 123TRP CZ2 1849 3.409 2.280 3.698 + 123TRP HZ2 1850 3.310 2.270 3.699 + 123TRP CZ3 1851 3.620 2.295 3.578 + 123TRP HZ3 1852 3.668 2.299 3.491 + 123TRP CH2 1853 3.481 2.275 3.580 + 123TRP HH2 1854 3.434 2.256 3.494 + 123TRP C 1855 4.020 2.220 4.006 + 123TRP O 1856 4.089 2.256 3.908 + 124ILE N 1857 4.072 2.189 4.122 + 124ILE H 1858 4.011 2.163 4.197 + 124ILE CA 1859 4.217 2.191 4.147 + 124ILE HA 1860 4.255 2.213 4.057 + 124ILE CB 1861 4.248 2.302 4.253 + 124ILE HB 1862 4.347 2.312 4.266 + 124ILE CG1 1863 4.194 2.260 4.390 + 124ILE HG11 1864 4.101 2.297 4.398 + 124ILE HG12 1865 4.190 2.160 4.392 + 124ILE CG2 1866 4.200 2.442 4.206 + 124ILE HG21 1867 4.222 2.511 4.276 + 124ILE HG22 1868 4.247 2.466 4.120 + 124ILE HG23 1869 4.102 2.440 4.191 + 124ILE CD 1870 4.271 2.306 4.516 + 124ILE HD1 1871 4.225 2.272 4.598 + 124ILE HD2 1872 4.364 2.269 4.513 + 124ILE HD3 1873 4.274 2.406 4.519 + 124ILE C 1874 4.284 2.058 4.169 + 124ILE O 1875 4.408 2.051 4.180 + 125ARG N 1876 4.206 1.952 4.180 + 125ARG H 1877 4.107 1.965 4.175 + 125ARG CA 1878 4.257 1.815 4.199 + 125ARG HA 1879 4.320 1.818 4.277 + 125ARG CB 1880 4.146 1.717 4.232 + 125ARG HB1 1881 4.065 1.741 4.178 + 125ARG HB2 1882 4.176 1.625 4.208 + 125ARG CG 1883 4.110 1.722 4.382 + 125ARG HG1 1884 4.193 1.720 4.437 + 125ARG HG2 1885 4.058 1.805 4.402 + 125ARG CD 1886 4.026 1.601 4.415 + 125ARG HD1 1887 3.979 1.568 4.333 + 125ARG HD2 1888 4.083 1.529 4.453 + 125ARG NE 1889 3.926 1.637 4.514 + 125ARG HE 1890 3.961 1.646 4.607 + 125ARG CZ 1891 3.796 1.661 4.500 + 125ARG NH1 1892 3.731 1.631 4.388 + 125ARG HH11 1893 3.781 1.589 4.311 + 125ARG HH12 1894 3.634 1.650 4.380 + 125ARG NH2 1895 3.737 1.717 4.606 + 125ARG HH21 1896 3.791 1.737 4.688 + 125ARG HH22 1897 3.639 1.738 4.604 + 125ARG C 1898 4.329 1.773 4.071 + 125ARG O 1899 4.282 1.796 3.958 + 126GLY N 1900 4.448 1.719 4.091 + 126GLY H 1901 4.484 1.712 4.184 + 126GLY CA 1902 4.527 1.668 3.977 + 126GLY HA1 1903 4.572 1.583 4.005 + 126GLY HA2 1904 4.465 1.649 3.901 + 126GLY C 1905 4.631 1.769 3.933 + 126GLY O 1906 4.720 1.735 3.852 + 127CYS N 1907 4.632 1.884 3.997 + 127CYS H 1908 4.567 1.897 4.072 + 127CYS CA 1909 4.721 1.995 3.963 + 127CYS HA 1910 4.756 1.979 3.871 + 127CYS CB 1911 4.643 2.125 3.966 + 127CYS HB1 1912 4.619 2.133 4.063 + 127CYS HB2 1913 4.713 2.193 3.944 + 127CYS SG 1914 4.499 2.144 3.861 + 127CYS C 1915 4.840 2.000 4.060 + 127CYS O 1916 4.819 1.989 4.181 + 128ARG N 1917 4.957 2.031 4.006 + 128ARG H 1918 4.964 2.037 3.907 + 128ARG CA 1919 5.075 2.058 4.089 + 128ARG HA 1920 5.064 2.009 4.175 + 128ARG CB 1921 5.203 1.992 4.038 + 128ARG HB1 1922 5.198 1.987 3.938 + 128ARG HB2 1923 5.281 2.049 4.065 + 128ARG CG 1924 5.221 1.851 4.095 + 128ARG HG1 1925 5.132 1.805 4.101 + 128ARG HG2 1926 5.282 1.798 4.035 + 128ARG CD 1927 5.281 1.853 4.232 + 128ARG HD1 1928 5.233 1.921 4.288 + 128ARG HD2 1929 5.272 1.763 4.274 + 128ARG NE 1930 5.423 1.888 4.231 + 128ARG HE 1931 5.481 1.830 4.174 + 128ARG CZ 1932 5.484 1.988 4.295 + 128ARG NH1 1933 5.422 2.069 4.382 + 128ARG HH11 1934 5.325 2.056 4.401 + 128ARG HH12 1935 5.473 2.142 4.428 + 128ARG NH2 1936 5.611 2.017 4.264 + 128ARG HH21 1937 5.659 1.965 4.194 + 128ARG HH22 1938 5.658 2.092 4.312 + 128ARG C 1939 5.080 2.206 4.125 + 128ARG O 1940 5.096 2.291 4.036 + 129LEU N 1941 5.027 2.233 4.244 + 129LEU H 1942 4.999 2.157 4.302 + 129LEU CA 1943 5.007 2.370 4.294 + 129LEU HA 1944 5.026 2.434 4.219 + 129LEU CB 1945 4.862 2.396 4.332 + 129LEU HB1 1946 4.823 2.308 4.360 + 129LEU HB2 1947 4.861 2.458 4.409 + 129LEU CG 1948 4.767 2.454 4.229 + 129LEU HG 1949 4.768 2.553 4.239 + 129LEU CD1 1950 4.809 2.428 4.086 + 129LEU HD11 1951 4.743 2.469 4.024 + 129LEU HD12 1952 4.899 2.468 4.070 + 129LEU HD13 1953 4.814 2.329 4.070 + 129LEU CD2 1954 4.629 2.394 4.256 + 129LEU HD21 1955 4.564 2.431 4.189 + 129LEU HD22 1956 4.633 2.295 4.247 + 129LEU HD23 1957 4.600 2.419 4.348 + 129LEU C 1958 5.110 2.400 4.404 + 129LEU O1 1959 5.071 2.390 4.523 + 129LEU O2 1960 5.221 2.430 4.358 + 130HOH OW 1961 3.241 5.168 3.001 + 130HOH HW1 1962 3.323 5.168 3.059 + 130HOH HW2 1963 3.160 5.168 3.059 + 131HOH OW 1964 4.097 3.804 3.062 + 131HOH HW1 1965 4.179 3.804 3.120 + 131HOH HW2 1966 4.097 3.885 3.005 + 132HOH OW 1967 3.923 2.496 4.646 + 132HOH HW1 1968 4.005 2.496 4.703 + 132HOH HW2 1969 3.923 2.414 4.588 + 133HOH OW 1970 3.136 5.395 2.850 + 133HOH HW1 1971 3.055 5.395 2.908 + 133HOH HW2 1972 3.136 5.477 2.793 + 134HOH OW 1973 3.822 3.924 3.300 + 134HOH HW1 1974 3.740 3.924 3.358 + 134HOH HW2 1975 3.822 3.842 3.242 + 135HOH OW 1976 3.844 4.938 2.618 + 135HOH HW1 1977 3.844 5.020 2.560 + 135HOH HW2 1978 3.844 4.856 2.560 + 136HOH OW 1979 2.979 4.793 2.559 + 136HOH HW1 1980 3.060 4.793 2.617 + 136HOH HW2 1981 2.897 4.793 2.617 + 137HOH OW 1982 5.030 2.947 3.529 + 137HOH HW1 1983 5.111 2.947 3.587 + 137HOH HW2 1984 5.030 3.029 3.471 + 138HOH OW 1985 4.368 4.068 3.263 + 138HOH HW1 1986 4.449 4.068 3.321 + 138HOH HW2 1987 4.368 3.986 3.205 + 139HOH OW 1988 3.585 2.892 5.017 + 139HOH HW1 1989 3.503 2.892 5.074 + 139HOH HW2 1990 3.585 2.973 4.959 + 140HOH OW 1991 4.111 2.267 3.085 + 140HOH HW1 1992 4.029 2.267 3.143 + 140HOH HW2 1993 4.111 2.185 3.028 + 141HOH OW 1994 3.245 5.166 3.430 + 141HOH HW1 1995 3.245 5.248 3.372 + 141HOH HW2 1996 3.245 5.084 3.372 + 142HOH OW 1997 3.037 5.714 2.563 + 142HOH HW1 1998 3.119 5.714 2.621 + 142HOH HW2 1999 2.955 5.714 2.621 + 143HOH OW 2000 4.347 3.820 3.093 + 143HOH HW1 2001 4.429 3.820 3.151 + 143HOH HW2 2002 4.347 3.901 3.035 + 144HOH OW 2003 2.540 4.576 3.314 + 144HOH HW1 2004 2.622 4.576 3.372 + 144HOH HW2 2005 2.540 4.494 3.257 + 145HOH OW 2006 3.035 4.155 4.562 + 145HOH HW1 2007 2.954 4.155 4.619 + 145HOH HW2 2008 3.035 4.236 4.504 + 146HOH OW 2009 5.003 2.416 3.666 + 146HOH HW1 2010 4.921 2.416 3.724 + 146HOH HW2 2011 5.003 2.334 3.608 + 147HOH OW 2012 4.177 4.731 3.923 + 147HOH HW1 2013 4.177 4.812 3.865 + 147HOH HW2 2014 4.177 4.649 3.865 + 148HOH OW 2015 5.863 2.058 4.301 + 148HOH HW1 2016 5.944 2.058 4.359 + 148HOH HW2 2017 5.781 2.058 4.359 + 149HOH OW 2018 2.343 4.652 2.333 + 149HOH HW1 2019 2.425 4.652 2.391 + 149HOH HW2 2020 2.343 4.734 2.275 + 150HOH OW 2021 3.191 2.246 4.071 + 150HOH HW1 2022 3.273 2.246 4.129 + 150HOH HW2 2023 3.191 2.164 4.014 + 151HOH OW 2024 2.499 3.011 3.447 + 151HOH HW1 2025 2.418 3.011 3.505 + 151HOH HW2 2026 2.499 3.093 3.389 + 152HOH OW 2027 2.111 3.321 3.971 + 152HOH HW1 2028 2.029 3.321 4.029 + 152HOH HW2 2029 2.111 3.239 3.914 + 153HOH OW 2030 2.466 5.054 3.086 + 153HOH HW1 2031 2.466 5.136 3.028 + 153HOH HW2 2032 2.466 4.973 3.028 + 154HOH OW 2033 1.963 3.585 4.010 + 154HOH HW1 2034 2.045 3.585 4.068 + 154HOH HW2 2035 1.882 3.585 4.068 + 155HOH OW 2036 5.305 2.960 3.952 + 155HOH HW1 2037 5.387 2.960 4.010 + 155HOH HW2 2038 5.305 3.041 3.894 + 156HOH OW 2039 4.101 2.470 2.856 + 156HOH HW1 2040 4.183 2.470 2.914 + 156HOH HW2 2041 4.101 2.388 2.798 + 157HOH OW 2042 4.540 3.123 5.184 + 157HOH HW1 2043 4.459 3.123 5.242 + 157HOH HW2 2044 4.540 3.205 5.127 + 158HOH OW 2045 4.692 4.212 3.298 + 158HOH HW1 2046 4.610 4.212 3.356 + 158HOH HW2 2047 4.692 4.131 3.241 + 159HOH OW 2048 3.969 5.436 3.038 + 159HOH HW1 2049 3.969 5.518 2.980 + 159HOH HW2 2050 3.969 5.354 2.980 + 160HOH OW 2051 3.290 5.599 2.902 + 160HOH HW1 2052 3.372 5.599 2.959 + 160HOH HW2 2053 3.209 5.599 2.959 + 161HOH OW 2054 4.281 4.587 3.730 + 161HOH HW1 2055 4.363 4.587 3.787 + 161HOH HW2 2056 4.281 4.669 3.672 + 162HOH OW 2057 3.859 5.235 2.707 + 162HOH HW1 2058 3.941 5.235 2.765 + 162HOH HW2 2059 3.859 5.153 2.649 + 163HOH OW 2060 3.254 1.961 4.108 + 163HOH HW1 2061 3.173 1.961 4.165 + 163HOH HW2 2062 3.254 2.043 4.050 + 164HOH OW 2063 4.049 5.398 3.249 + 164HOH HW1 2064 3.967 5.398 3.306 + 164HOH HW2 2065 4.049 5.317 3.191 + 165HOH OW 2066 3.086 4.116 2.166 + 165HOH HW1 2067 3.086 4.197 2.108 + 165HOH HW2 2068 3.086 4.034 2.108 + 166HOH OW 2069 4.674 3.253 4.645 + 166HOH HW1 2070 4.756 3.253 4.703 + 166HOH HW2 2071 4.593 3.253 4.703 + 167HOH OW 2072 5.132 2.910 4.183 + 167HOH HW1 2073 5.213 2.910 4.241 + 167HOH HW2 2074 5.132 2.992 4.126 + 168HOH OW 2075 3.232 5.136 3.231 + 168HOH HW1 2076 3.314 5.136 3.289 + 168HOH HW2 2077 3.232 5.054 3.173 + 169HOH OW 2078 3.196 4.084 4.979 + 169HOH HW1 2079 3.115 4.084 5.037 + 169HOH HW2 2080 3.196 4.166 4.922 + 170HOH OW 2081 3.976 1.941 3.316 + 170HOH HW1 2082 3.894 1.941 3.373 + 170HOH HW2 2083 3.976 1.860 3.258 + 171HOH OW 2084 5.195 2.628 4.166 + 171HOH HW1 2085 5.195 2.709 4.108 + 171HOH HW2 2086 5.195 2.546 4.108 + 172HOH OW 2087 4.591 2.957 2.358 + 172HOH HW1 2088 4.672 2.957 2.415 + 172HOH HW2 2089 4.509 2.957 2.415 + 173HOH OW 2090 4.439 3.747 2.509 + 173HOH HW1 2091 4.521 3.747 2.567 + 173HOH HW2 2092 4.439 3.829 2.452 + 174HOH OW 2093 4.641 4.416 3.088 + 174HOH HW1 2094 4.722 4.416 3.146 + 174HOH HW2 2095 4.641 4.334 3.031 + 175HOH OW 2096 4.630 2.021 4.413 + 175HOH HW1 2097 4.548 2.021 4.470 + 175HOH HW2 2098 4.630 2.103 4.355 + 176HOH OW 2099 1.829 4.833 2.512 + 176HOH HW1 2100 1.748 4.833 2.570 + 176HOH HW2 2101 1.829 4.751 2.455 + 177HOH OW 2102 4.895 3.538 3.401 + 177HOH HW1 2103 4.895 3.620 3.344 + 177HOH HW2 2104 4.895 3.456 3.344 + 178HOH OW 2105 3.111 4.189 3.613 + 178HOH HW1 2106 3.192 4.189 3.670 + 178HOH HW2 2107 3.029 4.189 3.670 + 179HOH OW 2108 3.122 2.743 4.667 + 179HOH HW1 2109 3.204 2.743 4.725 + 179HOH HW2 2110 3.122 2.825 4.609 + 180HOH OW 2111 4.971 2.084 3.696 + 180HOH HW1 2112 5.053 2.084 3.754 + 180HOH HW2 2113 4.971 2.003 3.638 + 181HOH OW 2114 2.148 2.689 4.077 + 181HOH HW1 2115 2.066 2.689 4.134 + 181HOH HW2 2116 2.148 2.770 4.019 + 182HOH OW 2117 2.935 4.024 3.432 + 182HOH HW1 2118 2.854 4.024 3.489 + 182HOH HW2 2119 2.935 3.942 3.374 + 183HOH OW 2120 3.177 2.708 3.000 + 183HOH HW1 2121 3.177 2.790 2.942 + 183HOH HW2 2122 3.177 2.627 2.942 + 184HOH OW 2123 3.212 4.343 5.179 + 184HOH HW1 2124 3.293 4.343 5.237 + 184HOH HW2 2125 3.130 4.343 5.237 + 185HOH OW 2126 3.165 5.031 4.492 + 185HOH HW1 2127 3.247 5.031 4.549 + 185HOH HW2 2128 3.165 5.113 4.434 + 186HOH OW 2129 4.295 4.473 4.351 + 186HOH HW1 2130 4.376 4.473 4.408 + 186HOH HW2 2131 4.295 4.392 4.293 + 187HOH OW 2132 2.855 3.704 3.525 + 187HOH HW1 2133 2.774 3.704 3.583 + 187HOH HW2 2134 2.855 3.786 3.467 + 188HOH OW 2135 2.377 2.729 4.393 + 188HOH HW1 2136 2.295 2.729 4.451 + 188HOH HW2 2137 2.377 2.648 4.335 + 189HOH OW 2138 2.809 3.964 2.202 + 189HOH HW1 2139 2.809 4.046 2.145 + 189HOH HW2 2140 2.809 3.883 2.145 + 190HOH OW 2141 2.628 5.068 2.422 + 190HOH HW1 2142 2.710 5.068 2.479 + 190HOH HW2 2143 2.547 5.068 2.479 + 191HOH OW 2144 2.518 2.612 4.225 + 191HOH HW1 2145 2.599 2.612 4.282 + 191HOH HW2 2146 2.518 2.694 4.167 + 192HOH OW 2147 2.633 5.797 2.959 + 192HOH HW1 2148 2.714 5.797 3.017 + 192HOH HW2 2149 2.633 5.715 2.901 + 193HOH OW 2150 2.397 4.292 3.243 + 193HOH HW1 2151 2.316 4.292 3.301 + 193HOH HW2 2152 2.397 4.374 3.185 + 194HOH OW 2153 3.718 5.639 3.352 + 194HOH HW1 2154 3.636 5.639 3.410 + 194HOH HW2 2155 3.718 5.558 3.294 + 195HOH OW 2156 3.846 2.548 2.756 + 195HOH HW1 2157 3.846 2.630 2.699 + 195HOH HW2 2158 3.846 2.467 2.699 + 196HOH OW 2159 3.259 5.643 3.928 + 196HOH HW1 2160 3.341 5.643 3.986 + 196HOH HW2 2161 3.178 5.643 3.986 + 197HOH OW 2162 4.955 3.380 3.031 + 197HOH HW1 2163 5.037 3.380 3.089 + 197HOH HW2 2164 4.955 3.462 2.973 + 198HOH OW 2165 2.145 4.348 3.044 + 198HOH HW1 2166 2.227 4.348 3.102 + 198HOH HW2 2167 2.145 4.266 2.987 + 199HOH OW 2168 2.566 2.521 3.084 + 199HOH HW1 2169 2.485 2.521 3.142 + 199HOH HW2 2170 2.566 2.603 3.026 + 200HOH OW 2171 3.651 4.968 2.381 + 200HOH HW1 2172 3.570 4.968 2.439 + 200HOH HW2 2173 3.651 4.886 2.323 + 201HOH OW 2174 3.487 4.759 4.823 + 201HOH HW1 2175 3.487 4.841 4.766 + 201HOH HW2 2176 3.487 4.678 4.766 + 202HOH OW 2177 3.377 3.680 5.273 + 202HOH HW1 2178 3.459 3.680 5.331 + 202HOH HW2 2179 3.295 3.680 5.331 + 203HOH OW 2180 2.156 3.283 4.168 + 203HOH HW1 2181 2.238 3.283 4.225 + 203HOH HW2 2182 2.156 3.365 4.110 + 204HOH OW 2183 2.867 3.537 3.182 + 204HOH HW1 2184 2.948 3.537 3.240 + 204HOH HW2 2185 2.867 3.455 3.124 + 205HOH OW 2186 3.608 4.758 2.431 + 205HOH HW1 2187 3.526 4.758 2.489 + 205HOH HW2 2188 3.608 4.839 2.373 + 206HOH OW 2189 4.624 2.125 4.667 + 206HOH HW1 2190 4.542 2.125 4.725 + 206HOH HW2 2191 4.624 2.044 4.609 + 207HOH OW 2192 5.274 3.546 4.471 + 207HOH HW1 2193 5.274 3.628 4.413 + 207HOH HW2 2194 5.274 3.465 4.413 + 208G5E C1 2195 6.456 3.250 2.707 + 208G5E C2 2196 6.330 3.283 2.656 + 208G5E C3 2197 6.321 3.361 2.541 + 208G5E C7 2198 6.426 3.498 2.362 + 208G5E C10 2199 6.449 3.677 2.236 + 208G5E C12 2200 6.570 3.684 2.448 + 208G5E C13 2201 6.707 3.692 2.422 + 208G5E C14 2202 6.793 3.751 2.516 + 208G5E C15 2203 6.742 3.801 2.635 + 208G5E C16 2204 6.605 3.793 2.661 + 208G5E C4 2205 6.438 3.406 2.478 + 208G5E C5 2206 6.564 3.375 2.531 + 208G5E C6 2207 6.572 3.297 2.645 + 208G5E N8 2208 6.353 3.478 2.256 + 208G5E N9 2209 6.368 3.590 2.173 + 208G5E N11 2210 6.485 3.623 2.353 + 208G5E C17 2211 6.519 3.734 2.568 + 208G5E S18 2212 6.498 3.829 2.176 + 208G5E F19 2213 6.755 3.642 2.306 + 208G5E O20 2214 6.199 3.392 2.489 + 208G5E O21 2215 6.465 3.175 2.819 + 7.33925 7.33925 7.33925
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/complex.top Wed Apr 15 14:14:54 2020 -0400 @@ -0,0 +1,18615 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: simon-notebook +; At date: Wed Aug 28 14:35:18 2019 +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, 2019.1 (-: +; +; Executable: /home/simon/miniconda3/envs/gmx/bin/gmx +; Data prefix: /home/simon/miniconda3/envs/gmx +; Working dir: /home/simon/Repos/galaxy-tools-compchem/tools/gromacs +; Command line: +; gmx pdb2gmx -f test-data/1AKI.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "oplsaa.ff/forcefield.itp" + +; Include ligand atomtypes +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + C C 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + CZ CZ 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + CK CK 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + CM CM 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + CD CD 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + NB NB 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + N* N* 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + DU DU 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + F F 0.00000 0.00000 A 3.11815e-01 2.55224e-01 ; 1.75 0.0610 + O O 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 + 1 opls_287 1 LYS N 1 -0.3 14.0027 + 2 opls_290 1 LYS H1 1 0.33 1.008 + 3 opls_290 1 LYS H2 1 0.33 1.008 + 4 opls_290 1 LYS H3 1 0.33 1.008 + 5 opls_293B 1 LYS CA 1 0.25 12.011 + 6 opls_140 1 LYS HA 1 0.06 1.008 + 7 opls_136 1 LYS CB 2 -0.12 12.011 + 8 opls_140 1 LYS HB1 2 0.06 1.008 + 9 opls_140 1 LYS HB2 2 0.06 1.008 + 10 opls_136 1 LYS CG 3 -0.12 12.011 + 11 opls_140 1 LYS HG1 3 0.06 1.008 + 12 opls_140 1 LYS HG2 3 0.06 1.008 + 13 opls_136 1 LYS CD 4 -0.12 12.011 + 14 opls_140 1 LYS HD1 4 0.06 1.008 + 15 opls_140 1 LYS HD2 4 0.06 1.008 + 16 opls_292 1 LYS CE 5 0.19 12.011 + 17 opls_140 1 LYS HE1 5 0.06 1.008 + 18 opls_140 1 LYS HE2 5 0.06 1.008 + 19 opls_287 1 LYS NZ 6 -0.3 14.0067 + 20 opls_290 1 LYS HZ1 6 0.33 1.008 + 21 opls_290 1 LYS HZ2 6 0.33 1.008 + 22 opls_290 1 LYS HZ3 6 0.33 1.008 + 23 opls_235 1 LYS C 7 0.5 12.011 + 24 opls_236 1 LYS O 7 -0.5 15.9994 ; qtot 2 +; residue 2 VAL rtp VAL q 0.0 + 25 opls_238 2 VAL N 8 -0.5 14.0067 + 26 opls_241 2 VAL H 8 0.3 1.008 + 27 opls_224B 2 VAL CA 8 0.14 12.011 + 28 opls_140 2 VAL HA 8 0.06 1.008 + 29 opls_137 2 VAL CB 9 -0.06 12.011 + 30 opls_140 2 VAL HB 9 0.06 1.008 + 31 opls_135 2 VAL CG1 10 -0.18 12.011 + 32 opls_140 2 VAL HG11 10 0.06 1.008 + 33 opls_140 2 VAL HG12 10 0.06 1.008 + 34 opls_140 2 VAL HG13 10 0.06 1.008 + 35 opls_135 2 VAL CG2 11 -0.18 12.011 + 36 opls_140 2 VAL HG21 11 0.06 1.008 + 37 opls_140 2 VAL HG22 11 0.06 1.008 + 38 opls_140 2 VAL HG23 11 0.06 1.008 + 39 opls_235 2 VAL C 12 0.5 12.011 + 40 opls_236 2 VAL O 12 -0.5 15.9994 ; qtot 2 +; residue 3 PHE rtp PHE q 0.0 + 41 opls_238 3 PHE N 13 -0.5 14.0067 + 42 opls_241 3 PHE H 13 0.3 1.008 + 43 opls_224B 3 PHE CA 13 0.14 12.011 + 44 opls_140 3 PHE HA 13 0.06 1.008 + 45 opls_149 3 PHE CB 14 -0.005 12.011 + 46 opls_140 3 PHE HB1 14 0.06 1.008 + 47 opls_140 3 PHE HB2 14 0.06 1.008 + 48 opls_145 3 PHE CG 14 -0.115 12.011 + 49 opls_145 3 PHE CD1 15 -0.115 12.011 + 50 opls_146 3 PHE HD1 15 0.115 1.008 + 51 opls_145 3 PHE CD2 16 -0.115 12.011 + 52 opls_146 3 PHE HD2 16 0.115 1.008 + 53 opls_145 3 PHE CE1 17 -0.115 12.011 + 54 opls_146 3 PHE HE1 17 0.115 1.008 + 55 opls_145 3 PHE CE2 18 -0.115 12.011 + 56 opls_146 3 PHE HE2 18 0.115 1.008 + 57 opls_145 3 PHE CZ 19 -0.115 12.011 + 58 opls_146 3 PHE HZ 19 0.115 1.008 + 59 opls_235 3 PHE C 20 0.5 12.011 + 60 opls_236 3 PHE O 20 -0.5 15.9994 ; qtot 2 +; residue 4 GLY rtp GLY q 0.0 + 61 opls_238 4 GLY N 21 -0.5 14.0067 + 62 opls_241 4 GLY H 21 0.3 1.008 + 63 opls_223B 4 GLY CA 21 0.08 12.011 + 64 opls_140 4 GLY HA1 21 0.06 1.008 + 65 opls_140 4 GLY HA2 21 0.06 1.008 + 66 opls_235 4 GLY C 22 0.5 12.011 + 67 opls_236 4 GLY O 22 -0.5 15.9994 ; qtot 2 +; residue 5 ARG rtp ARG q +1.0 + 68 opls_238 5 ARG N 23 -0.5 14.0067 + 69 opls_241 5 ARG H 23 0.3 1.008 + 70 opls_224B 5 ARG CA 23 0.14 12.011 + 71 opls_140 5 ARG HA 23 0.06 1.008 + 72 opls_136 5 ARG CB 24 -0.12 12.011 + 73 opls_140 5 ARG HB1 24 0.06 1.008 + 74 opls_140 5 ARG HB2 24 0.06 1.008 + 75 opls_308 5 ARG CG 25 -0.05 12.011 + 76 opls_140 5 ARG HG1 25 0.06 1.008 + 77 opls_140 5 ARG HG2 25 0.06 1.008 + 78 opls_307 5 ARG CD 26 0.19 12.011 + 79 opls_140 5 ARG HD1 26 0.06 1.008 + 80 opls_140 5 ARG HD2 26 0.06 1.008 + 81 opls_303 5 ARG NE 27 -0.7 14.0067 + 82 opls_304 5 ARG HE 27 0.44 1.008 + 83 opls_302 5 ARG CZ 27 0.64 12.011 + 84 opls_300 5 ARG NH1 28 -0.8 14.0067 + 85 opls_301 5 ARG HH11 28 0.46 1.008 + 86 opls_301 5 ARG HH12 28 0.46 1.008 + 87 opls_300 5 ARG NH2 29 -0.8 14.0067 + 88 opls_301 5 ARG HH21 29 0.46 1.008 + 89 opls_301 5 ARG HH22 29 0.46 1.008 + 90 opls_235 5 ARG C 30 0.5 12.011 + 91 opls_236 5 ARG O 30 -0.5 15.9994 ; qtot 3 +; residue 6 CYS rtp CYS2 q 0.0 + 92 opls_238 6 CYS N 31 -0.5 14.0067 + 93 opls_241 6 CYS H 31 0.3 1.008 + 94 opls_224B 6 CYS CA 31 0.14 12.011 + 95 opls_140 6 CYS HA 31 0.06 1.008 + 96 opls_214 6 CYS CB 32 0.0975 12.011 + 97 opls_140 6 CYS HB1 32 0.06 1.008 + 98 opls_140 6 CYS HB2 32 0.06 1.008 + 99 opls_203 6 CYS SG 32 -0.2175 32.06 + 100 opls_235 6 CYS C 33 0.5 12.011 + 101 opls_236 6 CYS O 33 -0.5 15.9994 ; qtot 3 +; residue 7 GLU rtp GLU q -1.0 + 102 opls_238 7 GLU N 34 -0.5 14.0067 + 103 opls_241 7 GLU H 34 0.3 1.008 + 104 opls_224B 7 GLU CA 34 0.14 12.011 + 105 opls_140 7 GLU HA 34 0.06 1.008 + 106 opls_136 7 GLU CB 35 -0.12 12.011 + 107 opls_140 7 GLU HB1 35 0.06 1.008 + 108 opls_140 7 GLU HB2 35 0.06 1.008 + 109 opls_274 7 GLU CG 36 -0.22 12.011 + 110 opls_140 7 GLU HG1 36 0.06 1.008 + 111 opls_140 7 GLU HG2 36 0.06 1.008 + 112 opls_271 7 GLU CD 37 0.7 12.011 + 113 opls_272 7 GLU OE1 37 -0.8 15.9994 + 114 opls_272 7 GLU OE2 37 -0.8 15.9994 + 115 opls_235 7 GLU C 38 0.5 12.011 + 116 opls_236 7 GLU O 38 -0.5 15.9994 ; qtot 2 +; residue 8 LEU rtp LEU q 0.0 + 117 opls_238 8 LEU N 39 -0.5 14.0067 + 118 opls_241 8 LEU H 39 0.3 1.008 + 119 opls_224B 8 LEU CA 39 0.14 12.011 + 120 opls_140 8 LEU HA 39 0.06 1.008 + 121 opls_136 8 LEU CB 40 -0.12 12.011 + 122 opls_140 8 LEU HB1 40 0.06 1.008 + 123 opls_140 8 LEU HB2 40 0.06 1.008 + 124 opls_137 8 LEU CG 41 -0.06 12.011 + 125 opls_140 8 LEU HG 41 0.06 1.008 + 126 opls_135 8 LEU CD1 42 -0.18 12.011 + 127 opls_140 8 LEU HD11 42 0.06 1.008 + 128 opls_140 8 LEU HD12 42 0.06 1.008 + 129 opls_140 8 LEU HD13 42 0.06 1.008 + 130 opls_135 8 LEU CD2 43 -0.18 12.011 + 131 opls_140 8 LEU HD21 43 0.06 1.008 + 132 opls_140 8 LEU HD22 43 0.06 1.008 + 133 opls_140 8 LEU HD23 43 0.06 1.008 + 134 opls_235 8 LEU C 44 0.5 12.011 + 135 opls_236 8 LEU O 44 -0.5 15.9994 ; qtot 2 +; residue 9 ALA rtp ALA q 0.0 + 136 opls_238 9 ALA N 45 -0.5 14.0067 + 137 opls_241 9 ALA H 45 0.3 1.008 + 138 opls_224B 9 ALA CA 45 0.14 12.011 + 139 opls_140 9 ALA HA 45 0.06 1.008 + 140 opls_135 9 ALA CB 46 -0.18 12.011 + 141 opls_140 9 ALA HB1 46 0.06 1.008 + 142 opls_140 9 ALA HB2 46 0.06 1.008 + 143 opls_140 9 ALA HB3 46 0.06 1.008 + 144 opls_235 9 ALA C 47 0.5 12.011 + 145 opls_236 9 ALA O 47 -0.5 15.9994 ; qtot 2 +; residue 10 ALA rtp ALA q 0.0 + 146 opls_238 10 ALA N 48 -0.5 14.0067 + 147 opls_241 10 ALA H 48 0.3 1.008 + 148 opls_224B 10 ALA CA 48 0.14 12.011 + 149 opls_140 10 ALA HA 48 0.06 1.008 + 150 opls_135 10 ALA CB 49 -0.18 12.011 + 151 opls_140 10 ALA HB1 49 0.06 1.008 + 152 opls_140 10 ALA HB2 49 0.06 1.008 + 153 opls_140 10 ALA HB3 49 0.06 1.008 + 154 opls_235 10 ALA C 50 0.5 12.011 + 155 opls_236 10 ALA O 50 -0.5 15.9994 ; qtot 2 +; residue 11 ALA rtp ALA q 0.0 + 156 opls_238 11 ALA N 51 -0.5 14.0067 + 157 opls_241 11 ALA H 51 0.3 1.008 + 158 opls_224B 11 ALA CA 51 0.14 12.011 + 159 opls_140 11 ALA HA 51 0.06 1.008 + 160 opls_135 11 ALA CB 52 -0.18 12.011 + 161 opls_140 11 ALA HB1 52 0.06 1.008 + 162 opls_140 11 ALA HB2 52 0.06 1.008 + 163 opls_140 11 ALA HB3 52 0.06 1.008 + 164 opls_235 11 ALA C 53 0.5 12.011 + 165 opls_236 11 ALA O 53 -0.5 15.9994 ; qtot 2 +; residue 12 MET rtp MET q 0.0 + 166 opls_238 12 MET N 54 -0.5 14.0067 + 167 opls_241 12 MET H 54 0.3 1.008 + 168 opls_224B 12 MET CA 54 0.14 12.011 + 169 opls_140 12 MET HA 54 0.06 1.008 + 170 opls_136 12 MET CB 55 -0.12 12.011 + 171 opls_140 12 MET HB1 55 0.06 1.008 + 172 opls_140 12 MET HB2 55 0.06 1.008 + 173 opls_210 12 MET CG 56 0.048 12.011 + 174 opls_140 12 MET HG1 56 0.06 1.008 + 175 opls_140 12 MET HG2 56 0.06 1.008 + 176 opls_202 12 MET SD 57 -0.335 32.06 + 177 opls_209 12 MET CE 58 -0.013 12.011 + 178 opls_140 12 MET HE1 58 0.06 1.008 + 179 opls_140 12 MET HE2 58 0.06 1.008 + 180 opls_140 12 MET HE3 58 0.06 1.008 + 181 opls_235 12 MET C 59 0.5 12.011 + 182 opls_236 12 MET O 59 -0.5 15.9994 ; qtot 2 +; residue 13 LYS rtp LYSH q +1.0 + 183 opls_238 13 LYS N 60 -0.5 14.0067 + 184 opls_241 13 LYS H 60 0.3 1.008 + 185 opls_224B 13 LYS CA 60 0.14 12.011 + 186 opls_140 13 LYS HA 60 0.06 1.008 + 187 opls_136 13 LYS CB 61 -0.12 12.011 + 188 opls_140 13 LYS HB1 61 0.06 1.008 + 189 opls_140 13 LYS HB2 61 0.06 1.008 + 190 opls_136 13 LYS CG 62 -0.12 12.011 + 191 opls_140 13 LYS HG1 62 0.06 1.008 + 192 opls_140 13 LYS HG2 62 0.06 1.008 + 193 opls_136 13 LYS CD 63 -0.12 12.011 + 194 opls_140 13 LYS HD1 63 0.06 1.008 + 195 opls_140 13 LYS HD2 63 0.06 1.008 + 196 opls_292 13 LYS CE 64 0.19 12.011 + 197 opls_140 13 LYS HE1 64 0.06 1.008 + 198 opls_140 13 LYS HE2 64 0.06 1.008 + 199 opls_287 13 LYS NZ 65 -0.3 14.0067 + 200 opls_290 13 LYS HZ1 65 0.33 1.008 + 201 opls_290 13 LYS HZ2 65 0.33 1.008 + 202 opls_290 13 LYS HZ3 65 0.33 1.008 + 203 opls_235 13 LYS C 66 0.5 12.011 + 204 opls_236 13 LYS O 66 -0.5 15.9994 ; qtot 3 +; residue 14 ARG rtp ARG q +1.0 + 205 opls_238 14 ARG N 67 -0.5 14.0067 + 206 opls_241 14 ARG H 67 0.3 1.008 + 207 opls_224B 14 ARG CA 67 0.14 12.011 + 208 opls_140 14 ARG HA 67 0.06 1.008 + 209 opls_136 14 ARG CB 68 -0.12 12.011 + 210 opls_140 14 ARG HB1 68 0.06 1.008 + 211 opls_140 14 ARG HB2 68 0.06 1.008 + 212 opls_308 14 ARG CG 69 -0.05 12.011 + 213 opls_140 14 ARG HG1 69 0.06 1.008 + 214 opls_140 14 ARG HG2 69 0.06 1.008 + 215 opls_307 14 ARG CD 70 0.19 12.011 + 216 opls_140 14 ARG HD1 70 0.06 1.008 + 217 opls_140 14 ARG HD2 70 0.06 1.008 + 218 opls_303 14 ARG NE 71 -0.7 14.0067 + 219 opls_304 14 ARG HE 71 0.44 1.008 + 220 opls_302 14 ARG CZ 71 0.64 12.011 + 221 opls_300 14 ARG NH1 72 -0.8 14.0067 + 222 opls_301 14 ARG HH11 72 0.46 1.008 + 223 opls_301 14 ARG HH12 72 0.46 1.008 + 224 opls_300 14 ARG NH2 73 -0.8 14.0067 + 225 opls_301 14 ARG HH21 73 0.46 1.008 + 226 opls_301 14 ARG HH22 73 0.46 1.008 + 227 opls_235 14 ARG C 74 0.5 12.011 + 228 opls_236 14 ARG O 74 -0.5 15.9994 ; qtot 4 +; residue 15 HIS rtp HISE q 0.0 + 229 opls_238 15 HIS N 75 -0.5 14.0067 + 230 opls_241 15 HIS H 75 0.3 1.008 + 231 opls_224B 15 HIS CA 75 0.14 12.011 + 232 opls_140 15 HIS HA 75 0.06 1.008 + 233 opls_505 15 HIS CB 76 -0.005 12.011 + 234 opls_140 15 HIS HB1 76 0.06 1.008 + 235 opls_140 15 HIS HB2 76 0.06 1.008 + 236 opls_507 15 HIS CG 77 -0.015 12.011 + 237 opls_511 15 HIS ND1 77 -0.49 14.0067 + 238 opls_508 15 HIS CD2 78 0.015 12.011 + 239 opls_146 15 HIS HD2 78 0.115 1.008 + 240 opls_506 15 HIS CE1 79 0.295 12.011 + 241 opls_146 15 HIS HE1 79 0.115 1.008 + 242 opls_503 15 HIS NE2 80 -0.57 14.0067 + 243 opls_504 15 HIS HE2 80 0.42 1.008 + 244 opls_235 15 HIS C 81 0.5 12.011 + 245 opls_236 15 HIS O 81 -0.5 15.9994 ; qtot 4 +; residue 16 GLY rtp GLY q 0.0 + 246 opls_238 16 GLY N 82 -0.5 14.0067 + 247 opls_241 16 GLY H 82 0.3 1.008 + 248 opls_223B 16 GLY CA 82 0.08 12.011 + 249 opls_140 16 GLY HA1 82 0.06 1.008 + 250 opls_140 16 GLY HA2 82 0.06 1.008 + 251 opls_235 16 GLY C 83 0.5 12.011 + 252 opls_236 16 GLY O 83 -0.5 15.9994 ; qtot 4 +; residue 17 LEU rtp LEU q 0.0 + 253 opls_238 17 LEU N 84 -0.5 14.0067 + 254 opls_241 17 LEU H 84 0.3 1.008 + 255 opls_224B 17 LEU CA 84 0.14 12.011 + 256 opls_140 17 LEU HA 84 0.06 1.008 + 257 opls_136 17 LEU CB 85 -0.12 12.011 + 258 opls_140 17 LEU HB1 85 0.06 1.008 + 259 opls_140 17 LEU HB2 85 0.06 1.008 + 260 opls_137 17 LEU CG 86 -0.06 12.011 + 261 opls_140 17 LEU HG 86 0.06 1.008 + 262 opls_135 17 LEU CD1 87 -0.18 12.011 + 263 opls_140 17 LEU HD11 87 0.06 1.008 + 264 opls_140 17 LEU HD12 87 0.06 1.008 + 265 opls_140 17 LEU HD13 87 0.06 1.008 + 266 opls_135 17 LEU CD2 88 -0.18 12.011 + 267 opls_140 17 LEU HD21 88 0.06 1.008 + 268 opls_140 17 LEU HD22 88 0.06 1.008 + 269 opls_140 17 LEU HD23 88 0.06 1.008 + 270 opls_235 17 LEU C 89 0.5 12.011 + 271 opls_236 17 LEU O 89 -0.5 15.9994 ; qtot 4 +; residue 18 ASP rtp ASP q -1.0 + 272 opls_238 18 ASP N 90 -0.5 14.0067 + 273 opls_241 18 ASP H 90 0.3 1.008 + 274 opls_224B 18 ASP CA 90 0.14 12.011 + 275 opls_140 18 ASP HA 90 0.06 1.008 + 276 opls_274 18 ASP CB 91 -0.22 12.011 + 277 opls_140 18 ASP HB1 91 0.06 1.008 + 278 opls_140 18 ASP HB2 91 0.06 1.008 + 279 opls_271 18 ASP CG 92 0.7 12.011 + 280 opls_272 18 ASP OD1 92 -0.8 15.9994 + 281 opls_272 18 ASP OD2 92 -0.8 15.9994 + 282 opls_235 18 ASP C 93 0.5 12.011 + 283 opls_236 18 ASP O 93 -0.5 15.9994 ; qtot 3 +; residue 19 ASN rtp ASN q 0.0 + 284 opls_238 19 ASN N 94 -0.5 14.0067 + 285 opls_241 19 ASN H 94 0.3 1.008 + 286 opls_224B 19 ASN CA 95 0.14 12.011 + 287 opls_140 19 ASN HA 95 0.06 1.008 + 288 opls_136 19 ASN CB 96 -0.12 12.011 + 289 opls_140 19 ASN HB1 96 0.06 1.008 + 290 opls_140 19 ASN HB2 96 0.06 1.008 + 291 opls_235 19 ASN CG 97 0.5 12.011 + 292 opls_236 19 ASN OD1 97 -0.5 15.9994 + 293 opls_237 19 ASN ND2 98 -0.76 14.0067 + 294 opls_240 19 ASN HD21 98 0.38 1.008 + 295 opls_240 19 ASN HD22 98 0.38 1.008 + 296 opls_235 19 ASN C 99 0.5 12.011 + 297 opls_236 19 ASN O 99 -0.5 15.9994 ; qtot 3 +; residue 20 TYR rtp TYR q 0.0 + 298 opls_238 20 TYR N 100 -0.5 14.0067 + 299 opls_241 20 TYR H 100 0.3 1.008 + 300 opls_224B 20 TYR CA 100 0.14 12.011 + 301 opls_140 20 TYR HA 100 0.06 1.008 + 302 opls_149 20 TYR CB 101 -0.005 12.011 + 303 opls_140 20 TYR HB1 101 0.06 1.008 + 304 opls_140 20 TYR HB2 101 0.06 1.008 + 305 opls_145 20 TYR CG 101 -0.115 12.011 + 306 opls_145 20 TYR CD1 102 -0.115 12.011 + 307 opls_146 20 TYR HD1 102 0.115 1.008 + 308 opls_145 20 TYR CD2 103 -0.115 12.011 + 309 opls_146 20 TYR HD2 103 0.115 1.008 + 310 opls_145 20 TYR CE1 104 -0.115 12.011 + 311 opls_146 20 TYR HE1 104 0.115 1.008 + 312 opls_145 20 TYR CE2 105 -0.115 12.011 + 313 opls_146 20 TYR HE2 105 0.115 1.008 + 314 opls_166 20 TYR CZ 106 0.15 12.011 + 315 opls_167 20 TYR OH 106 -0.585 15.9994 + 316 opls_168 20 TYR HH 106 0.435 1.008 + 317 opls_235 20 TYR C 107 0.5 12.011 + 318 opls_236 20 TYR O 107 -0.5 15.9994 ; qtot 3 +; residue 21 ARG rtp ARG q +1.0 + 319 opls_238 21 ARG N 108 -0.5 14.0067 + 320 opls_241 21 ARG H 108 0.3 1.008 + 321 opls_224B 21 ARG CA 108 0.14 12.011 + 322 opls_140 21 ARG HA 108 0.06 1.008 + 323 opls_136 21 ARG CB 109 -0.12 12.011 + 324 opls_140 21 ARG HB1 109 0.06 1.008 + 325 opls_140 21 ARG HB2 109 0.06 1.008 + 326 opls_308 21 ARG CG 110 -0.05 12.011 + 327 opls_140 21 ARG HG1 110 0.06 1.008 + 328 opls_140 21 ARG HG2 110 0.06 1.008 + 329 opls_307 21 ARG CD 111 0.19 12.011 + 330 opls_140 21 ARG HD1 111 0.06 1.008 + 331 opls_140 21 ARG HD2 111 0.06 1.008 + 332 opls_303 21 ARG NE 112 -0.7 14.0067 + 333 opls_304 21 ARG HE 112 0.44 1.008 + 334 opls_302 21 ARG CZ 112 0.64 12.011 + 335 opls_300 21 ARG NH1 113 -0.8 14.0067 + 336 opls_301 21 ARG HH11 113 0.46 1.008 + 337 opls_301 21 ARG HH12 113 0.46 1.008 + 338 opls_300 21 ARG NH2 114 -0.8 14.0067 + 339 opls_301 21 ARG HH21 114 0.46 1.008 + 340 opls_301 21 ARG HH22 114 0.46 1.008 + 341 opls_235 21 ARG C 115 0.5 12.011 + 342 opls_236 21 ARG O 115 -0.5 15.9994 ; qtot 4 +; residue 22 GLY rtp GLY q 0.0 + 343 opls_238 22 GLY N 116 -0.5 14.0067 + 344 opls_241 22 GLY H 116 0.3 1.008 + 345 opls_223B 22 GLY CA 116 0.08 12.011 + 346 opls_140 22 GLY HA1 116 0.06 1.008 + 347 opls_140 22 GLY HA2 116 0.06 1.008 + 348 opls_235 22 GLY C 117 0.5 12.011 + 349 opls_236 22 GLY O 117 -0.5 15.9994 ; qtot 4 +; residue 23 TYR rtp TYR q 0.0 + 350 opls_238 23 TYR N 118 -0.5 14.0067 + 351 opls_241 23 TYR H 118 0.3 1.008 + 352 opls_224B 23 TYR CA 118 0.14 12.011 + 353 opls_140 23 TYR HA 118 0.06 1.008 + 354 opls_149 23 TYR CB 119 -0.005 12.011 + 355 opls_140 23 TYR HB1 119 0.06 1.008 + 356 opls_140 23 TYR HB2 119 0.06 1.008 + 357 opls_145 23 TYR CG 119 -0.115 12.011 + 358 opls_145 23 TYR CD1 120 -0.115 12.011 + 359 opls_146 23 TYR HD1 120 0.115 1.008 + 360 opls_145 23 TYR CD2 121 -0.115 12.011 + 361 opls_146 23 TYR HD2 121 0.115 1.008 + 362 opls_145 23 TYR CE1 122 -0.115 12.011 + 363 opls_146 23 TYR HE1 122 0.115 1.008 + 364 opls_145 23 TYR CE2 123 -0.115 12.011 + 365 opls_146 23 TYR HE2 123 0.115 1.008 + 366 opls_166 23 TYR CZ 124 0.15 12.011 + 367 opls_167 23 TYR OH 124 -0.585 15.9994 + 368 opls_168 23 TYR HH 124 0.435 1.008 + 369 opls_235 23 TYR C 125 0.5 12.011 + 370 opls_236 23 TYR O 125 -0.5 15.9994 ; qtot 4 +; residue 24 SER rtp SER q 0.0 + 371 opls_238 24 SER N 126 -0.5 14.0067 + 372 opls_241 24 SER H 126 0.3 1.008 + 373 opls_224B 24 SER CA 126 0.14 12.011 + 374 opls_140 24 SER HA 126 0.06 1.008 + 375 opls_157 24 SER CB 127 0.145 12.011 + 376 opls_140 24 SER HB1 127 0.06 1.008 + 377 opls_140 24 SER HB2 127 0.06 1.008 + 378 opls_154 24 SER OG 128 -0.683 15.9994 + 379 opls_155 24 SER HG 128 0.418 1.008 + 380 opls_235 24 SER C 129 0.5 12.011 + 381 opls_236 24 SER O 129 -0.5 15.9994 ; qtot 4 +; residue 25 LEU rtp LEU q 0.0 + 382 opls_238 25 LEU N 130 -0.5 14.0067 + 383 opls_241 25 LEU H 130 0.3 1.008 + 384 opls_224B 25 LEU CA 130 0.14 12.011 + 385 opls_140 25 LEU HA 130 0.06 1.008 + 386 opls_136 25 LEU CB 131 -0.12 12.011 + 387 opls_140 25 LEU HB1 131 0.06 1.008 + 388 opls_140 25 LEU HB2 131 0.06 1.008 + 389 opls_137 25 LEU CG 132 -0.06 12.011 + 390 opls_140 25 LEU HG 132 0.06 1.008 + 391 opls_135 25 LEU CD1 133 -0.18 12.011 + 392 opls_140 25 LEU HD11 133 0.06 1.008 + 393 opls_140 25 LEU HD12 133 0.06 1.008 + 394 opls_140 25 LEU HD13 133 0.06 1.008 + 395 opls_135 25 LEU CD2 134 -0.18 12.011 + 396 opls_140 25 LEU HD21 134 0.06 1.008 + 397 opls_140 25 LEU HD22 134 0.06 1.008 + 398 opls_140 25 LEU HD23 134 0.06 1.008 + 399 opls_235 25 LEU C 135 0.5 12.011 + 400 opls_236 25 LEU O 135 -0.5 15.9994 ; qtot 4 +; residue 26 GLY rtp GLY q 0.0 + 401 opls_238 26 GLY N 136 -0.5 14.0067 + 402 opls_241 26 GLY H 136 0.3 1.008 + 403 opls_223B 26 GLY CA 136 0.08 12.011 + 404 opls_140 26 GLY HA1 136 0.06 1.008 + 405 opls_140 26 GLY HA2 136 0.06 1.008 + 406 opls_235 26 GLY C 137 0.5 12.011 + 407 opls_236 26 GLY O 137 -0.5 15.9994 ; qtot 4 +; residue 27 ASN rtp ASN q 0.0 + 408 opls_238 27 ASN N 138 -0.5 14.0067 + 409 opls_241 27 ASN H 138 0.3 1.008 + 410 opls_224B 27 ASN CA 139 0.14 12.011 + 411 opls_140 27 ASN HA 139 0.06 1.008 + 412 opls_136 27 ASN CB 140 -0.12 12.011 + 413 opls_140 27 ASN HB1 140 0.06 1.008 + 414 opls_140 27 ASN HB2 140 0.06 1.008 + 415 opls_235 27 ASN CG 141 0.5 12.011 + 416 opls_236 27 ASN OD1 141 -0.5 15.9994 + 417 opls_237 27 ASN ND2 142 -0.76 14.0067 + 418 opls_240 27 ASN HD21 142 0.38 1.008 + 419 opls_240 27 ASN HD22 142 0.38 1.008 + 420 opls_235 27 ASN C 143 0.5 12.011 + 421 opls_236 27 ASN O 143 -0.5 15.9994 ; qtot 4 +; residue 28 TRP rtp TRP q 0.0 + 422 opls_238 28 TRP N 144 -0.5 14.0067 + 423 opls_241 28 TRP H 144 0.3 1.008 + 424 opls_224B 28 TRP CA 144 0.14 12.011 + 425 opls_140 28 TRP HA 144 0.06 1.008 + 426 opls_136 28 TRP CB 145 -0.12 12.011 + 427 opls_140 28 TRP HB1 145 0.06 1.008 + 428 opls_140 28 TRP HB2 145 0.06 1.008 + 429 opls_500 28 TRP CG 146 0.075 12.011 + 430 opls_514 28 TRP CD1 147 -0.115 12.011 + 431 opls_146 28 TRP HD1 147 0.115 1.008 + 432 opls_501 28 TRP CD2 148 -0.055 12.011 + 433 opls_503 28 TRP NE1 149 -0.57 14.0067 + 434 opls_504 28 TRP HE1 149 0.42 1.008 + 435 opls_502 28 TRP CE2 149 0.13 12.011 + 436 opls_145 28 TRP CE3 150 -0.115 12.011 + 437 opls_146 28 TRP HE3 150 0.115 1.008 + 438 opls_145 28 TRP CZ2 151 -0.115 12.011 + 439 opls_146 28 TRP HZ2 151 0.115 1.008 + 440 opls_145 28 TRP CZ3 152 -0.115 12.011 + 441 opls_146 28 TRP HZ3 152 0.115 1.008 + 442 opls_145 28 TRP CH2 153 -0.115 12.011 + 443 opls_146 28 TRP HH2 153 0.115 1.008 + 444 opls_235 28 TRP C 154 0.5 12.011 + 445 opls_236 28 TRP O 154 -0.5 15.9994 ; qtot 4 +; residue 29 VAL rtp VAL q 0.0 + 446 opls_238 29 VAL N 155 -0.5 14.0067 + 447 opls_241 29 VAL H 155 0.3 1.008 + 448 opls_224B 29 VAL CA 155 0.14 12.011 + 449 opls_140 29 VAL HA 155 0.06 1.008 + 450 opls_137 29 VAL CB 156 -0.06 12.011 + 451 opls_140 29 VAL HB 156 0.06 1.008 + 452 opls_135 29 VAL CG1 157 -0.18 12.011 + 453 opls_140 29 VAL HG11 157 0.06 1.008 + 454 opls_140 29 VAL HG12 157 0.06 1.008 + 455 opls_140 29 VAL HG13 157 0.06 1.008 + 456 opls_135 29 VAL CG2 158 -0.18 12.011 + 457 opls_140 29 VAL HG21 158 0.06 1.008 + 458 opls_140 29 VAL HG22 158 0.06 1.008 + 459 opls_140 29 VAL HG23 158 0.06 1.008 + 460 opls_235 29 VAL C 159 0.5 12.011 + 461 opls_236 29 VAL O 159 -0.5 15.9994 ; qtot 4 +; residue 30 CYS rtp CYS2 q 0.0 + 462 opls_238 30 CYS N 160 -0.5 14.0067 + 463 opls_241 30 CYS H 160 0.3 1.008 + 464 opls_224B 30 CYS CA 160 0.14 12.011 + 465 opls_140 30 CYS HA 160 0.06 1.008 + 466 opls_214 30 CYS CB 161 0.0975 12.011 + 467 opls_140 30 CYS HB1 161 0.06 1.008 + 468 opls_140 30 CYS HB2 161 0.06 1.008 + 469 opls_203 30 CYS SG 161 -0.2175 32.06 + 470 opls_235 30 CYS C 162 0.5 12.011 + 471 opls_236 30 CYS O 162 -0.5 15.9994 ; qtot 4 +; residue 31 ALA rtp ALA q 0.0 + 472 opls_238 31 ALA N 163 -0.5 14.0067 + 473 opls_241 31 ALA H 163 0.3 1.008 + 474 opls_224B 31 ALA CA 163 0.14 12.011 + 475 opls_140 31 ALA HA 163 0.06 1.008 + 476 opls_135 31 ALA CB 164 -0.18 12.011 + 477 opls_140 31 ALA HB1 164 0.06 1.008 + 478 opls_140 31 ALA HB2 164 0.06 1.008 + 479 opls_140 31 ALA HB3 164 0.06 1.008 + 480 opls_235 31 ALA C 165 0.5 12.011 + 481 opls_236 31 ALA O 165 -0.5 15.9994 ; qtot 4 +; residue 32 ALA rtp ALA q 0.0 + 482 opls_238 32 ALA N 166 -0.5 14.0067 + 483 opls_241 32 ALA H 166 0.3 1.008 + 484 opls_224B 32 ALA CA 166 0.14 12.011 + 485 opls_140 32 ALA HA 166 0.06 1.008 + 486 opls_135 32 ALA CB 167 -0.18 12.011 + 487 opls_140 32 ALA HB1 167 0.06 1.008 + 488 opls_140 32 ALA HB2 167 0.06 1.008 + 489 opls_140 32 ALA HB3 167 0.06 1.008 + 490 opls_235 32 ALA C 168 0.5 12.011 + 491 opls_236 32 ALA O 168 -0.5 15.9994 ; qtot 4 +; residue 33 LYS rtp LYSH q +1.0 + 492 opls_238 33 LYS N 169 -0.5 14.0067 + 493 opls_241 33 LYS H 169 0.3 1.008 + 494 opls_224B 33 LYS CA 169 0.14 12.011 + 495 opls_140 33 LYS HA 169 0.06 1.008 + 496 opls_136 33 LYS CB 170 -0.12 12.011 + 497 opls_140 33 LYS HB1 170 0.06 1.008 + 498 opls_140 33 LYS HB2 170 0.06 1.008 + 499 opls_136 33 LYS CG 171 -0.12 12.011 + 500 opls_140 33 LYS HG1 171 0.06 1.008 + 501 opls_140 33 LYS HG2 171 0.06 1.008 + 502 opls_136 33 LYS CD 172 -0.12 12.011 + 503 opls_140 33 LYS HD1 172 0.06 1.008 + 504 opls_140 33 LYS HD2 172 0.06 1.008 + 505 opls_292 33 LYS CE 173 0.19 12.011 + 506 opls_140 33 LYS HE1 173 0.06 1.008 + 507 opls_140 33 LYS HE2 173 0.06 1.008 + 508 opls_287 33 LYS NZ 174 -0.3 14.0067 + 509 opls_290 33 LYS HZ1 174 0.33 1.008 + 510 opls_290 33 LYS HZ2 174 0.33 1.008 + 511 opls_290 33 LYS HZ3 174 0.33 1.008 + 512 opls_235 33 LYS C 175 0.5 12.011 + 513 opls_236 33 LYS O 175 -0.5 15.9994 ; qtot 5 +; residue 34 PHE rtp PHE q 0.0 + 514 opls_238 34 PHE N 176 -0.5 14.0067 + 515 opls_241 34 PHE H 176 0.3 1.008 + 516 opls_224B 34 PHE CA 176 0.14 12.011 + 517 opls_140 34 PHE HA 176 0.06 1.008 + 518 opls_149 34 PHE CB 177 -0.005 12.011 + 519 opls_140 34 PHE HB1 177 0.06 1.008 + 520 opls_140 34 PHE HB2 177 0.06 1.008 + 521 opls_145 34 PHE CG 177 -0.115 12.011 + 522 opls_145 34 PHE CD1 178 -0.115 12.011 + 523 opls_146 34 PHE HD1 178 0.115 1.008 + 524 opls_145 34 PHE CD2 179 -0.115 12.011 + 525 opls_146 34 PHE HD2 179 0.115 1.008 + 526 opls_145 34 PHE CE1 180 -0.115 12.011 + 527 opls_146 34 PHE HE1 180 0.115 1.008 + 528 opls_145 34 PHE CE2 181 -0.115 12.011 + 529 opls_146 34 PHE HE2 181 0.115 1.008 + 530 opls_145 34 PHE CZ 182 -0.115 12.011 + 531 opls_146 34 PHE HZ 182 0.115 1.008 + 532 opls_235 34 PHE C 183 0.5 12.011 + 533 opls_236 34 PHE O 183 -0.5 15.9994 ; qtot 5 +; residue 35 GLU rtp GLU q -1.0 + 534 opls_238 35 GLU N 184 -0.5 14.0067 + 535 opls_241 35 GLU H 184 0.3 1.008 + 536 opls_224B 35 GLU CA 184 0.14 12.011 + 537 opls_140 35 GLU HA 184 0.06 1.008 + 538 opls_136 35 GLU CB 185 -0.12 12.011 + 539 opls_140 35 GLU HB1 185 0.06 1.008 + 540 opls_140 35 GLU HB2 185 0.06 1.008 + 541 opls_274 35 GLU CG 186 -0.22 12.011 + 542 opls_140 35 GLU HG1 186 0.06 1.008 + 543 opls_140 35 GLU HG2 186 0.06 1.008 + 544 opls_271 35 GLU CD 187 0.7 12.011 + 545 opls_272 35 GLU OE1 187 -0.8 15.9994 + 546 opls_272 35 GLU OE2 187 -0.8 15.9994 + 547 opls_235 35 GLU C 188 0.5 12.011 + 548 opls_236 35 GLU O 188 -0.5 15.9994 ; qtot 4 +; residue 36 SER rtp SER q 0.0 + 549 opls_238 36 SER N 189 -0.5 14.0067 + 550 opls_241 36 SER H 189 0.3 1.008 + 551 opls_224B 36 SER CA 189 0.14 12.011 + 552 opls_140 36 SER HA 189 0.06 1.008 + 553 opls_157 36 SER CB 190 0.145 12.011 + 554 opls_140 36 SER HB1 190 0.06 1.008 + 555 opls_140 36 SER HB2 190 0.06 1.008 + 556 opls_154 36 SER OG 191 -0.683 15.9994 + 557 opls_155 36 SER HG 191 0.418 1.008 + 558 opls_235 36 SER C 192 0.5 12.011 + 559 opls_236 36 SER O 192 -0.5 15.9994 ; qtot 4 +; residue 37 ASN rtp ASN q 0.0 + 560 opls_238 37 ASN N 193 -0.5 14.0067 + 561 opls_241 37 ASN H 193 0.3 1.008 + 562 opls_224B 37 ASN CA 194 0.14 12.011 + 563 opls_140 37 ASN HA 194 0.06 1.008 + 564 opls_136 37 ASN CB 195 -0.12 12.011 + 565 opls_140 37 ASN HB1 195 0.06 1.008 + 566 opls_140 37 ASN HB2 195 0.06 1.008 + 567 opls_235 37 ASN CG 196 0.5 12.011 + 568 opls_236 37 ASN OD1 196 -0.5 15.9994 + 569 opls_237 37 ASN ND2 197 -0.76 14.0067 + 570 opls_240 37 ASN HD21 197 0.38 1.008 + 571 opls_240 37 ASN HD22 197 0.38 1.008 + 572 opls_235 37 ASN C 198 0.5 12.011 + 573 opls_236 37 ASN O 198 -0.5 15.9994 ; qtot 4 +; residue 38 PHE rtp PHE q 0.0 + 574 opls_238 38 PHE N 199 -0.5 14.0067 + 575 opls_241 38 PHE H 199 0.3 1.008 + 576 opls_224B 38 PHE CA 199 0.14 12.011 + 577 opls_140 38 PHE HA 199 0.06 1.008 + 578 opls_149 38 PHE CB 200 -0.005 12.011 + 579 opls_140 38 PHE HB1 200 0.06 1.008 + 580 opls_140 38 PHE HB2 200 0.06 1.008 + 581 opls_145 38 PHE CG 200 -0.115 12.011 + 582 opls_145 38 PHE CD1 201 -0.115 12.011 + 583 opls_146 38 PHE HD1 201 0.115 1.008 + 584 opls_145 38 PHE CD2 202 -0.115 12.011 + 585 opls_146 38 PHE HD2 202 0.115 1.008 + 586 opls_145 38 PHE CE1 203 -0.115 12.011 + 587 opls_146 38 PHE HE1 203 0.115 1.008 + 588 opls_145 38 PHE CE2 204 -0.115 12.011 + 589 opls_146 38 PHE HE2 204 0.115 1.008 + 590 opls_145 38 PHE CZ 205 -0.115 12.011 + 591 opls_146 38 PHE HZ 205 0.115 1.008 + 592 opls_235 38 PHE C 206 0.5 12.011 + 593 opls_236 38 PHE O 206 -0.5 15.9994 ; qtot 4 +; residue 39 ASN rtp ASN q 0.0 + 594 opls_238 39 ASN N 207 -0.5 14.0067 + 595 opls_241 39 ASN H 207 0.3 1.008 + 596 opls_224B 39 ASN CA 208 0.14 12.011 + 597 opls_140 39 ASN HA 208 0.06 1.008 + 598 opls_136 39 ASN CB 209 -0.12 12.011 + 599 opls_140 39 ASN HB1 209 0.06 1.008 + 600 opls_140 39 ASN HB2 209 0.06 1.008 + 601 opls_235 39 ASN CG 210 0.5 12.011 + 602 opls_236 39 ASN OD1 210 -0.5 15.9994 + 603 opls_237 39 ASN ND2 211 -0.76 14.0067 + 604 opls_240 39 ASN HD21 211 0.38 1.008 + 605 opls_240 39 ASN HD22 211 0.38 1.008 + 606 opls_235 39 ASN C 212 0.5 12.011 + 607 opls_236 39 ASN O 212 -0.5 15.9994 ; qtot 4 +; residue 40 THR rtp THR q 0.0 + 608 opls_238 40 THR N 213 -0.5 14.0067 + 609 opls_241 40 THR H 213 0.3 1.008 + 610 opls_224B 40 THR CA 213 0.14 12.011 + 611 opls_140 40 THR HA 213 0.06 1.008 + 612 opls_158 40 THR CB 214 0.205 12.011 + 613 opls_140 40 THR HB 214 0.06 1.008 + 614 opls_154 40 THR OG1 214 -0.683 15.9994 + 615 opls_155 40 THR HG1 214 0.418 1.008 + 616 opls_135 40 THR CG2 215 -0.18 12.011 + 617 opls_140 40 THR HG21 215 0.06 1.008 + 618 opls_140 40 THR HG22 215 0.06 1.008 + 619 opls_140 40 THR HG23 215 0.06 1.008 + 620 opls_235 40 THR C 216 0.5 12.011 + 621 opls_236 40 THR O 216 -0.5 15.9994 ; qtot 4 +; residue 41 GLN rtp GLN q 0.0 + 622 opls_238 41 GLN N 217 -0.5 14.0067 + 623 opls_241 41 GLN H 217 0.3 1.008 + 624 opls_224B 41 GLN CA 218 0.14 12.011 + 625 opls_140 41 GLN HA 218 0.06 1.008 + 626 opls_136 41 GLN CB 219 -0.12 12.011 + 627 opls_140 41 GLN HB1 219 0.06 1.008 + 628 opls_140 41 GLN HB2 219 0.06 1.008 + 629 opls_136 41 GLN CG 220 -0.12 12.011 + 630 opls_140 41 GLN HG1 220 0.06 1.008 + 631 opls_140 41 GLN HG2 220 0.06 1.008 + 632 opls_235 41 GLN CD 221 0.5 12.011 + 633 opls_236 41 GLN OE1 221 -0.5 15.9994 + 634 opls_237 41 GLN NE2 222 -0.76 14.0067 + 635 opls_240 41 GLN HE21 222 0.38 1.008 + 636 opls_240 41 GLN HE22 222 0.38 1.008 + 637 opls_235 41 GLN C 223 0.5 12.011 + 638 opls_236 41 GLN O 223 -0.5 15.9994 ; qtot 4 +; residue 42 ALA rtp ALA q 0.0 + 639 opls_238 42 ALA N 224 -0.5 14.0067 + 640 opls_241 42 ALA H 224 0.3 1.008 + 641 opls_224B 42 ALA CA 224 0.14 12.011 + 642 opls_140 42 ALA HA 224 0.06 1.008 + 643 opls_135 42 ALA CB 225 -0.18 12.011 + 644 opls_140 42 ALA HB1 225 0.06 1.008 + 645 opls_140 42 ALA HB2 225 0.06 1.008 + 646 opls_140 42 ALA HB3 225 0.06 1.008 + 647 opls_235 42 ALA C 226 0.5 12.011 + 648 opls_236 42 ALA O 226 -0.5 15.9994 ; qtot 4 +; residue 43 THR rtp THR q 0.0 + 649 opls_238 43 THR N 227 -0.5 14.0067 + 650 opls_241 43 THR H 227 0.3 1.008 + 651 opls_224B 43 THR CA 227 0.14 12.011 + 652 opls_140 43 THR HA 227 0.06 1.008 + 653 opls_158 43 THR CB 228 0.205 12.011 + 654 opls_140 43 THR HB 228 0.06 1.008 + 655 opls_154 43 THR OG1 228 -0.683 15.9994 + 656 opls_155 43 THR HG1 228 0.418 1.008 + 657 opls_135 43 THR CG2 229 -0.18 12.011 + 658 opls_140 43 THR HG21 229 0.06 1.008 + 659 opls_140 43 THR HG22 229 0.06 1.008 + 660 opls_140 43 THR HG23 229 0.06 1.008 + 661 opls_235 43 THR C 230 0.5 12.011 + 662 opls_236 43 THR O 230 -0.5 15.9994 ; qtot 4 +; residue 44 ASN rtp ASN q 0.0 + 663 opls_238 44 ASN N 231 -0.5 14.0067 + 664 opls_241 44 ASN H 231 0.3 1.008 + 665 opls_224B 44 ASN CA 232 0.14 12.011 + 666 opls_140 44 ASN HA 232 0.06 1.008 + 667 opls_136 44 ASN CB 233 -0.12 12.011 + 668 opls_140 44 ASN HB1 233 0.06 1.008 + 669 opls_140 44 ASN HB2 233 0.06 1.008 + 670 opls_235 44 ASN CG 234 0.5 12.011 + 671 opls_236 44 ASN OD1 234 -0.5 15.9994 + 672 opls_237 44 ASN ND2 235 -0.76 14.0067 + 673 opls_240 44 ASN HD21 235 0.38 1.008 + 674 opls_240 44 ASN HD22 235 0.38 1.008 + 675 opls_235 44 ASN C 236 0.5 12.011 + 676 opls_236 44 ASN O 236 -0.5 15.9994 ; qtot 4 +; residue 45 ARG rtp ARG q +1.0 + 677 opls_238 45 ARG N 237 -0.5 14.0067 + 678 opls_241 45 ARG H 237 0.3 1.008 + 679 opls_224B 45 ARG CA 237 0.14 12.011 + 680 opls_140 45 ARG HA 237 0.06 1.008 + 681 opls_136 45 ARG CB 238 -0.12 12.011 + 682 opls_140 45 ARG HB1 238 0.06 1.008 + 683 opls_140 45 ARG HB2 238 0.06 1.008 + 684 opls_308 45 ARG CG 239 -0.05 12.011 + 685 opls_140 45 ARG HG1 239 0.06 1.008 + 686 opls_140 45 ARG HG2 239 0.06 1.008 + 687 opls_307 45 ARG CD 240 0.19 12.011 + 688 opls_140 45 ARG HD1 240 0.06 1.008 + 689 opls_140 45 ARG HD2 240 0.06 1.008 + 690 opls_303 45 ARG NE 241 -0.7 14.0067 + 691 opls_304 45 ARG HE 241 0.44 1.008 + 692 opls_302 45 ARG CZ 241 0.64 12.011 + 693 opls_300 45 ARG NH1 242 -0.8 14.0067 + 694 opls_301 45 ARG HH11 242 0.46 1.008 + 695 opls_301 45 ARG HH12 242 0.46 1.008 + 696 opls_300 45 ARG NH2 243 -0.8 14.0067 + 697 opls_301 45 ARG HH21 243 0.46 1.008 + 698 opls_301 45 ARG HH22 243 0.46 1.008 + 699 opls_235 45 ARG C 244 0.5 12.011 + 700 opls_236 45 ARG O 244 -0.5 15.9994 ; qtot 5 +; residue 46 ASN rtp ASN q 0.0 + 701 opls_238 46 ASN N 245 -0.5 14.0067 + 702 opls_241 46 ASN H 245 0.3 1.008 + 703 opls_224B 46 ASN CA 246 0.14 12.011 + 704 opls_140 46 ASN HA 246 0.06 1.008 + 705 opls_136 46 ASN CB 247 -0.12 12.011 + 706 opls_140 46 ASN HB1 247 0.06 1.008 + 707 opls_140 46 ASN HB2 247 0.06 1.008 + 708 opls_235 46 ASN CG 248 0.5 12.011 + 709 opls_236 46 ASN OD1 248 -0.5 15.9994 + 710 opls_237 46 ASN ND2 249 -0.76 14.0067 + 711 opls_240 46 ASN HD21 249 0.38 1.008 + 712 opls_240 46 ASN HD22 249 0.38 1.008 + 713 opls_235 46 ASN C 250 0.5 12.011 + 714 opls_236 46 ASN O 250 -0.5 15.9994 ; qtot 5 +; residue 47 THR rtp THR q 0.0 + 715 opls_238 47 THR N 251 -0.5 14.0067 + 716 opls_241 47 THR H 251 0.3 1.008 + 717 opls_224B 47 THR CA 251 0.14 12.011 + 718 opls_140 47 THR HA 251 0.06 1.008 + 719 opls_158 47 THR CB 252 0.205 12.011 + 720 opls_140 47 THR HB 252 0.06 1.008 + 721 opls_154 47 THR OG1 252 -0.683 15.9994 + 722 opls_155 47 THR HG1 252 0.418 1.008 + 723 opls_135 47 THR CG2 253 -0.18 12.011 + 724 opls_140 47 THR HG21 253 0.06 1.008 + 725 opls_140 47 THR HG22 253 0.06 1.008 + 726 opls_140 47 THR HG23 253 0.06 1.008 + 727 opls_235 47 THR C 254 0.5 12.011 + 728 opls_236 47 THR O 254 -0.5 15.9994 ; qtot 5 +; residue 48 ASP rtp ASP q -1.0 + 729 opls_238 48 ASP N 255 -0.5 14.0067 + 730 opls_241 48 ASP H 255 0.3 1.008 + 731 opls_224B 48 ASP CA 255 0.14 12.011 + 732 opls_140 48 ASP HA 255 0.06 1.008 + 733 opls_274 48 ASP CB 256 -0.22 12.011 + 734 opls_140 48 ASP HB1 256 0.06 1.008 + 735 opls_140 48 ASP HB2 256 0.06 1.008 + 736 opls_271 48 ASP CG 257 0.7 12.011 + 737 opls_272 48 ASP OD1 257 -0.8 15.9994 + 738 opls_272 48 ASP OD2 257 -0.8 15.9994 + 739 opls_235 48 ASP C 258 0.5 12.011 + 740 opls_236 48 ASP O 258 -0.5 15.9994 ; qtot 4 +; residue 49 GLY rtp GLY q 0.0 + 741 opls_238 49 GLY N 259 -0.5 14.0067 + 742 opls_241 49 GLY H 259 0.3 1.008 + 743 opls_223B 49 GLY CA 259 0.08 12.011 + 744 opls_140 49 GLY HA1 259 0.06 1.008 + 745 opls_140 49 GLY HA2 259 0.06 1.008 + 746 opls_235 49 GLY C 260 0.5 12.011 + 747 opls_236 49 GLY O 260 -0.5 15.9994 ; qtot 4 +; residue 50 SER rtp SER q 0.0 + 748 opls_238 50 SER N 261 -0.5 14.0067 + 749 opls_241 50 SER H 261 0.3 1.008 + 750 opls_224B 50 SER CA 261 0.14 12.011 + 751 opls_140 50 SER HA 261 0.06 1.008 + 752 opls_157 50 SER CB 262 0.145 12.011 + 753 opls_140 50 SER HB1 262 0.06 1.008 + 754 opls_140 50 SER HB2 262 0.06 1.008 + 755 opls_154 50 SER OG 263 -0.683 15.9994 + 756 opls_155 50 SER HG 263 0.418 1.008 + 757 opls_235 50 SER C 264 0.5 12.011 + 758 opls_236 50 SER O 264 -0.5 15.9994 ; qtot 4 +; residue 51 THR rtp THR q 0.0 + 759 opls_238 51 THR N 265 -0.5 14.0067 + 760 opls_241 51 THR H 265 0.3 1.008 + 761 opls_224B 51 THR CA 265 0.14 12.011 + 762 opls_140 51 THR HA 265 0.06 1.008 + 763 opls_158 51 THR CB 266 0.205 12.011 + 764 opls_140 51 THR HB 266 0.06 1.008 + 765 opls_154 51 THR OG1 266 -0.683 15.9994 + 766 opls_155 51 THR HG1 266 0.418 1.008 + 767 opls_135 51 THR CG2 267 -0.18 12.011 + 768 opls_140 51 THR HG21 267 0.06 1.008 + 769 opls_140 51 THR HG22 267 0.06 1.008 + 770 opls_140 51 THR HG23 267 0.06 1.008 + 771 opls_235 51 THR C 268 0.5 12.011 + 772 opls_236 51 THR O 268 -0.5 15.9994 ; qtot 4 +; residue 52 ASP rtp ASP q -1.0 + 773 opls_238 52 ASP N 269 -0.5 14.0067 + 774 opls_241 52 ASP H 269 0.3 1.008 + 775 opls_224B 52 ASP CA 269 0.14 12.011 + 776 opls_140 52 ASP HA 269 0.06 1.008 + 777 opls_274 52 ASP CB 270 -0.22 12.011 + 778 opls_140 52 ASP HB1 270 0.06 1.008 + 779 opls_140 52 ASP HB2 270 0.06 1.008 + 780 opls_271 52 ASP CG 271 0.7 12.011 + 781 opls_272 52 ASP OD1 271 -0.8 15.9994 + 782 opls_272 52 ASP OD2 271 -0.8 15.9994 + 783 opls_235 52 ASP C 272 0.5 12.011 + 784 opls_236 52 ASP O 272 -0.5 15.9994 ; qtot 3 +; residue 53 TYR rtp TYR q 0.0 + 785 opls_238 53 TYR N 273 -0.5 14.0067 + 786 opls_241 53 TYR H 273 0.3 1.008 + 787 opls_224B 53 TYR CA 273 0.14 12.011 + 788 opls_140 53 TYR HA 273 0.06 1.008 + 789 opls_149 53 TYR CB 274 -0.005 12.011 + 790 opls_140 53 TYR HB1 274 0.06 1.008 + 791 opls_140 53 TYR HB2 274 0.06 1.008 + 792 opls_145 53 TYR CG 274 -0.115 12.011 + 793 opls_145 53 TYR CD1 275 -0.115 12.011 + 794 opls_146 53 TYR HD1 275 0.115 1.008 + 795 opls_145 53 TYR CD2 276 -0.115 12.011 + 796 opls_146 53 TYR HD2 276 0.115 1.008 + 797 opls_145 53 TYR CE1 277 -0.115 12.011 + 798 opls_146 53 TYR HE1 277 0.115 1.008 + 799 opls_145 53 TYR CE2 278 -0.115 12.011 + 800 opls_146 53 TYR HE2 278 0.115 1.008 + 801 opls_166 53 TYR CZ 279 0.15 12.011 + 802 opls_167 53 TYR OH 279 -0.585 15.9994 + 803 opls_168 53 TYR HH 279 0.435 1.008 + 804 opls_235 53 TYR C 280 0.5 12.011 + 805 opls_236 53 TYR O 280 -0.5 15.9994 ; qtot 3 +; residue 54 GLY rtp GLY q 0.0 + 806 opls_238 54 GLY N 281 -0.5 14.0067 + 807 opls_241 54 GLY H 281 0.3 1.008 + 808 opls_223B 54 GLY CA 281 0.08 12.011 + 809 opls_140 54 GLY HA1 281 0.06 1.008 + 810 opls_140 54 GLY HA2 281 0.06 1.008 + 811 opls_235 54 GLY C 282 0.5 12.011 + 812 opls_236 54 GLY O 282 -0.5 15.9994 ; qtot 3 +; residue 55 ILE rtp ILE q 0.0 + 813 opls_238 55 ILE N 283 -0.5 14.0067 + 814 opls_241 55 ILE H 283 0.3 1.008 + 815 opls_224B 55 ILE CA 283 0.14 12.011 + 816 opls_140 55 ILE HA 283 0.06 1.008 + 817 opls_137 55 ILE CB 284 -0.06 12.011 + 818 opls_140 55 ILE HB 284 0.06 1.008 + 819 opls_136 55 ILE CG1 285 -0.12 12.011 + 820 opls_140 55 ILE HG11 285 0.06 1.008 + 821 opls_140 55 ILE HG12 285 0.06 1.008 + 822 opls_135 55 ILE CG2 286 -0.18 12.011 + 823 opls_140 55 ILE HG21 286 0.06 1.008 + 824 opls_140 55 ILE HG22 286 0.06 1.008 + 825 opls_140 55 ILE HG23 286 0.06 1.008 + 826 opls_135 55 ILE CD 287 -0.18 12.011 + 827 opls_140 55 ILE HD1 287 0.06 1.008 + 828 opls_140 55 ILE HD2 287 0.06 1.008 + 829 opls_140 55 ILE HD3 287 0.06 1.008 + 830 opls_235 55 ILE C 288 0.5 12.011 + 831 opls_236 55 ILE O 288 -0.5 15.9994 ; qtot 3 +; residue 56 LEU rtp LEU q 0.0 + 832 opls_238 56 LEU N 289 -0.5 14.0067 + 833 opls_241 56 LEU H 289 0.3 1.008 + 834 opls_224B 56 LEU CA 289 0.14 12.011 + 835 opls_140 56 LEU HA 289 0.06 1.008 + 836 opls_136 56 LEU CB 290 -0.12 12.011 + 837 opls_140 56 LEU HB1 290 0.06 1.008 + 838 opls_140 56 LEU HB2 290 0.06 1.008 + 839 opls_137 56 LEU CG 291 -0.06 12.011 + 840 opls_140 56 LEU HG 291 0.06 1.008 + 841 opls_135 56 LEU CD1 292 -0.18 12.011 + 842 opls_140 56 LEU HD11 292 0.06 1.008 + 843 opls_140 56 LEU HD12 292 0.06 1.008 + 844 opls_140 56 LEU HD13 292 0.06 1.008 + 845 opls_135 56 LEU CD2 293 -0.18 12.011 + 846 opls_140 56 LEU HD21 293 0.06 1.008 + 847 opls_140 56 LEU HD22 293 0.06 1.008 + 848 opls_140 56 LEU HD23 293 0.06 1.008 + 849 opls_235 56 LEU C 294 0.5 12.011 + 850 opls_236 56 LEU O 294 -0.5 15.9994 ; qtot 3 +; residue 57 GLN rtp GLN q 0.0 + 851 opls_238 57 GLN N 295 -0.5 14.0067 + 852 opls_241 57 GLN H 295 0.3 1.008 + 853 opls_224B 57 GLN CA 296 0.14 12.011 + 854 opls_140 57 GLN HA 296 0.06 1.008 + 855 opls_136 57 GLN CB 297 -0.12 12.011 + 856 opls_140 57 GLN HB1 297 0.06 1.008 + 857 opls_140 57 GLN HB2 297 0.06 1.008 + 858 opls_136 57 GLN CG 298 -0.12 12.011 + 859 opls_140 57 GLN HG1 298 0.06 1.008 + 860 opls_140 57 GLN HG2 298 0.06 1.008 + 861 opls_235 57 GLN CD 299 0.5 12.011 + 862 opls_236 57 GLN OE1 299 -0.5 15.9994 + 863 opls_237 57 GLN NE2 300 -0.76 14.0067 + 864 opls_240 57 GLN HE21 300 0.38 1.008 + 865 opls_240 57 GLN HE22 300 0.38 1.008 + 866 opls_235 57 GLN C 301 0.5 12.011 + 867 opls_236 57 GLN O 301 -0.5 15.9994 ; qtot 3 +; residue 58 ILE rtp ILE q 0.0 + 868 opls_238 58 ILE N 302 -0.5 14.0067 + 869 opls_241 58 ILE H 302 0.3 1.008 + 870 opls_224B 58 ILE CA 302 0.14 12.011 + 871 opls_140 58 ILE HA 302 0.06 1.008 + 872 opls_137 58 ILE CB 303 -0.06 12.011 + 873 opls_140 58 ILE HB 303 0.06 1.008 + 874 opls_136 58 ILE CG1 304 -0.12 12.011 + 875 opls_140 58 ILE HG11 304 0.06 1.008 + 876 opls_140 58 ILE HG12 304 0.06 1.008 + 877 opls_135 58 ILE CG2 305 -0.18 12.011 + 878 opls_140 58 ILE HG21 305 0.06 1.008 + 879 opls_140 58 ILE HG22 305 0.06 1.008 + 880 opls_140 58 ILE HG23 305 0.06 1.008 + 881 opls_135 58 ILE CD 306 -0.18 12.011 + 882 opls_140 58 ILE HD1 306 0.06 1.008 + 883 opls_140 58 ILE HD2 306 0.06 1.008 + 884 opls_140 58 ILE HD3 306 0.06 1.008 + 885 opls_235 58 ILE C 307 0.5 12.011 + 886 opls_236 58 ILE O 307 -0.5 15.9994 ; qtot 3 +; residue 59 ASN rtp ASN q 0.0 + 887 opls_238 59 ASN N 308 -0.5 14.0067 + 888 opls_241 59 ASN H 308 0.3 1.008 + 889 opls_224B 59 ASN CA 309 0.14 12.011 + 890 opls_140 59 ASN HA 309 0.06 1.008 + 891 opls_136 59 ASN CB 310 -0.12 12.011 + 892 opls_140 59 ASN HB1 310 0.06 1.008 + 893 opls_140 59 ASN HB2 310 0.06 1.008 + 894 opls_235 59 ASN CG 311 0.5 12.011 + 895 opls_236 59 ASN OD1 311 -0.5 15.9994 + 896 opls_237 59 ASN ND2 312 -0.76 14.0067 + 897 opls_240 59 ASN HD21 312 0.38 1.008 + 898 opls_240 59 ASN HD22 312 0.38 1.008 + 899 opls_235 59 ASN C 313 0.5 12.011 + 900 opls_236 59 ASN O 313 -0.5 15.9994 ; qtot 3 +; residue 60 SER rtp SER q 0.0 + 901 opls_238 60 SER N 314 -0.5 14.0067 + 902 opls_241 60 SER H 314 0.3 1.008 + 903 opls_224B 60 SER CA 314 0.14 12.011 + 904 opls_140 60 SER HA 314 0.06 1.008 + 905 opls_157 60 SER CB 315 0.145 12.011 + 906 opls_140 60 SER HB1 315 0.06 1.008 + 907 opls_140 60 SER HB2 315 0.06 1.008 + 908 opls_154 60 SER OG 316 -0.683 15.9994 + 909 opls_155 60 SER HG 316 0.418 1.008 + 910 opls_235 60 SER C 317 0.5 12.011 + 911 opls_236 60 SER O 317 -0.5 15.9994 ; qtot 3 +; residue 61 ARG rtp ARG q +1.0 + 912 opls_238 61 ARG N 318 -0.5 14.0067 + 913 opls_241 61 ARG H 318 0.3 1.008 + 914 opls_224B 61 ARG CA 318 0.14 12.011 + 915 opls_140 61 ARG HA 318 0.06 1.008 + 916 opls_136 61 ARG CB 319 -0.12 12.011 + 917 opls_140 61 ARG HB1 319 0.06 1.008 + 918 opls_140 61 ARG HB2 319 0.06 1.008 + 919 opls_308 61 ARG CG 320 -0.05 12.011 + 920 opls_140 61 ARG HG1 320 0.06 1.008 + 921 opls_140 61 ARG HG2 320 0.06 1.008 + 922 opls_307 61 ARG CD 321 0.19 12.011 + 923 opls_140 61 ARG HD1 321 0.06 1.008 + 924 opls_140 61 ARG HD2 321 0.06 1.008 + 925 opls_303 61 ARG NE 322 -0.7 14.0067 + 926 opls_304 61 ARG HE 322 0.44 1.008 + 927 opls_302 61 ARG CZ 322 0.64 12.011 + 928 opls_300 61 ARG NH1 323 -0.8 14.0067 + 929 opls_301 61 ARG HH11 323 0.46 1.008 + 930 opls_301 61 ARG HH12 323 0.46 1.008 + 931 opls_300 61 ARG NH2 324 -0.8 14.0067 + 932 opls_301 61 ARG HH21 324 0.46 1.008 + 933 opls_301 61 ARG HH22 324 0.46 1.008 + 934 opls_235 61 ARG C 325 0.5 12.011 + 935 opls_236 61 ARG O 325 -0.5 15.9994 ; qtot 4 +; residue 62 TRP rtp TRP q 0.0 + 936 opls_238 62 TRP N 326 -0.5 14.0067 + 937 opls_241 62 TRP H 326 0.3 1.008 + 938 opls_224B 62 TRP CA 326 0.14 12.011 + 939 opls_140 62 TRP HA 326 0.06 1.008 + 940 opls_136 62 TRP CB 327 -0.12 12.011 + 941 opls_140 62 TRP HB1 327 0.06 1.008 + 942 opls_140 62 TRP HB2 327 0.06 1.008 + 943 opls_500 62 TRP CG 328 0.075 12.011 + 944 opls_514 62 TRP CD1 329 -0.115 12.011 + 945 opls_146 62 TRP HD1 329 0.115 1.008 + 946 opls_501 62 TRP CD2 330 -0.055 12.011 + 947 opls_503 62 TRP NE1 331 -0.57 14.0067 + 948 opls_504 62 TRP HE1 331 0.42 1.008 + 949 opls_502 62 TRP CE2 331 0.13 12.011 + 950 opls_145 62 TRP CE3 332 -0.115 12.011 + 951 opls_146 62 TRP HE3 332 0.115 1.008 + 952 opls_145 62 TRP CZ2 333 -0.115 12.011 + 953 opls_146 62 TRP HZ2 333 0.115 1.008 + 954 opls_145 62 TRP CZ3 334 -0.115 12.011 + 955 opls_146 62 TRP HZ3 334 0.115 1.008 + 956 opls_145 62 TRP CH2 335 -0.115 12.011 + 957 opls_146 62 TRP HH2 335 0.115 1.008 + 958 opls_235 62 TRP C 336 0.5 12.011 + 959 opls_236 62 TRP O 336 -0.5 15.9994 ; qtot 4 +; residue 63 TRP rtp TRP q 0.0 + 960 opls_238 63 TRP N 337 -0.5 14.0067 + 961 opls_241 63 TRP H 337 0.3 1.008 + 962 opls_224B 63 TRP CA 337 0.14 12.011 + 963 opls_140 63 TRP HA 337 0.06 1.008 + 964 opls_136 63 TRP CB 338 -0.12 12.011 + 965 opls_140 63 TRP HB1 338 0.06 1.008 + 966 opls_140 63 TRP HB2 338 0.06 1.008 + 967 opls_500 63 TRP CG 339 0.075 12.011 + 968 opls_514 63 TRP CD1 340 -0.115 12.011 + 969 opls_146 63 TRP HD1 340 0.115 1.008 + 970 opls_501 63 TRP CD2 341 -0.055 12.011 + 971 opls_503 63 TRP NE1 342 -0.57 14.0067 + 972 opls_504 63 TRP HE1 342 0.42 1.008 + 973 opls_502 63 TRP CE2 342 0.13 12.011 + 974 opls_145 63 TRP CE3 343 -0.115 12.011 + 975 opls_146 63 TRP HE3 343 0.115 1.008 + 976 opls_145 63 TRP CZ2 344 -0.115 12.011 + 977 opls_146 63 TRP HZ2 344 0.115 1.008 + 978 opls_145 63 TRP CZ3 345 -0.115 12.011 + 979 opls_146 63 TRP HZ3 345 0.115 1.008 + 980 opls_145 63 TRP CH2 346 -0.115 12.011 + 981 opls_146 63 TRP HH2 346 0.115 1.008 + 982 opls_235 63 TRP C 347 0.5 12.011 + 983 opls_236 63 TRP O 347 -0.5 15.9994 ; qtot 4 +; residue 64 CYS rtp CYS2 q 0.0 + 984 opls_238 64 CYS N 348 -0.5 14.0067 + 985 opls_241 64 CYS H 348 0.3 1.008 + 986 opls_224B 64 CYS CA 348 0.14 12.011 + 987 opls_140 64 CYS HA 348 0.06 1.008 + 988 opls_214 64 CYS CB 349 0.0975 12.011 + 989 opls_140 64 CYS HB1 349 0.06 1.008 + 990 opls_140 64 CYS HB2 349 0.06 1.008 + 991 opls_203 64 CYS SG 349 -0.2175 32.06 + 992 opls_235 64 CYS C 350 0.5 12.011 + 993 opls_236 64 CYS O 350 -0.5 15.9994 ; qtot 4 +; residue 65 ASN rtp ASN q 0.0 + 994 opls_238 65 ASN N 351 -0.5 14.0067 + 995 opls_241 65 ASN H 351 0.3 1.008 + 996 opls_224B 65 ASN CA 352 0.14 12.011 + 997 opls_140 65 ASN HA 352 0.06 1.008 + 998 opls_136 65 ASN CB 353 -0.12 12.011 + 999 opls_140 65 ASN HB1 353 0.06 1.008 + 1000 opls_140 65 ASN HB2 353 0.06 1.008 + 1001 opls_235 65 ASN CG 354 0.5 12.011 + 1002 opls_236 65 ASN OD1 354 -0.5 15.9994 + 1003 opls_237 65 ASN ND2 355 -0.76 14.0067 + 1004 opls_240 65 ASN HD21 355 0.38 1.008 + 1005 opls_240 65 ASN HD22 355 0.38 1.008 + 1006 opls_235 65 ASN C 356 0.5 12.011 + 1007 opls_236 65 ASN O 356 -0.5 15.9994 ; qtot 4 +; residue 66 ASP rtp ASP q -1.0 + 1008 opls_238 66 ASP N 357 -0.5 14.0067 + 1009 opls_241 66 ASP H 357 0.3 1.008 + 1010 opls_224B 66 ASP CA 357 0.14 12.011 + 1011 opls_140 66 ASP HA 357 0.06 1.008 + 1012 opls_274 66 ASP CB 358 -0.22 12.011 + 1013 opls_140 66 ASP HB1 358 0.06 1.008 + 1014 opls_140 66 ASP HB2 358 0.06 1.008 + 1015 opls_271 66 ASP CG 359 0.7 12.011 + 1016 opls_272 66 ASP OD1 359 -0.8 15.9994 + 1017 opls_272 66 ASP OD2 359 -0.8 15.9994 + 1018 opls_235 66 ASP C 360 0.5 12.011 + 1019 opls_236 66 ASP O 360 -0.5 15.9994 ; qtot 3 +; residue 67 GLY rtp GLY q 0.0 + 1020 opls_238 67 GLY N 361 -0.5 14.0067 + 1021 opls_241 67 GLY H 361 0.3 1.008 + 1022 opls_223B 67 GLY CA 361 0.08 12.011 + 1023 opls_140 67 GLY HA1 361 0.06 1.008 + 1024 opls_140 67 GLY HA2 361 0.06 1.008 + 1025 opls_235 67 GLY C 362 0.5 12.011 + 1026 opls_236 67 GLY O 362 -0.5 15.9994 ; qtot 3 +; residue 68 ARG rtp ARG q +1.0 + 1027 opls_238 68 ARG N 363 -0.5 14.0067 + 1028 opls_241 68 ARG H 363 0.3 1.008 + 1029 opls_224B 68 ARG CA 363 0.14 12.011 + 1030 opls_140 68 ARG HA 363 0.06 1.008 + 1031 opls_136 68 ARG CB 364 -0.12 12.011 + 1032 opls_140 68 ARG HB1 364 0.06 1.008 + 1033 opls_140 68 ARG HB2 364 0.06 1.008 + 1034 opls_308 68 ARG CG 365 -0.05 12.011 + 1035 opls_140 68 ARG HG1 365 0.06 1.008 + 1036 opls_140 68 ARG HG2 365 0.06 1.008 + 1037 opls_307 68 ARG CD 366 0.19 12.011 + 1038 opls_140 68 ARG HD1 366 0.06 1.008 + 1039 opls_140 68 ARG HD2 366 0.06 1.008 + 1040 opls_303 68 ARG NE 367 -0.7 14.0067 + 1041 opls_304 68 ARG HE 367 0.44 1.008 + 1042 opls_302 68 ARG CZ 367 0.64 12.011 + 1043 opls_300 68 ARG NH1 368 -0.8 14.0067 + 1044 opls_301 68 ARG HH11 368 0.46 1.008 + 1045 opls_301 68 ARG HH12 368 0.46 1.008 + 1046 opls_300 68 ARG NH2 369 -0.8 14.0067 + 1047 opls_301 68 ARG HH21 369 0.46 1.008 + 1048 opls_301 68 ARG HH22 369 0.46 1.008 + 1049 opls_235 68 ARG C 370 0.5 12.011 + 1050 opls_236 68 ARG O 370 -0.5 15.9994 ; qtot 4 +; residue 69 THR rtp THR q 0.0 + 1051 opls_238 69 THR N 371 -0.5 14.0067 + 1052 opls_241 69 THR H 371 0.3 1.008 + 1053 opls_224B 69 THR CA 371 0.14 12.011 + 1054 opls_140 69 THR HA 371 0.06 1.008 + 1055 opls_158 69 THR CB 372 0.205 12.011 + 1056 opls_140 69 THR HB 372 0.06 1.008 + 1057 opls_154 69 THR OG1 372 -0.683 15.9994 + 1058 opls_155 69 THR HG1 372 0.418 1.008 + 1059 opls_135 69 THR CG2 373 -0.18 12.011 + 1060 opls_140 69 THR HG21 373 0.06 1.008 + 1061 opls_140 69 THR HG22 373 0.06 1.008 + 1062 opls_140 69 THR HG23 373 0.06 1.008 + 1063 opls_235 69 THR C 374 0.5 12.011 + 1064 opls_236 69 THR O 374 -0.5 15.9994 ; qtot 4 +; residue 70 PRO rtp PRO q 0.0 + 1065 opls_239 70 PRO N 375 -0.14 14.0067 + 1066 opls_246 70 PRO CA 375 0.01 12.011 + 1067 opls_140 70 PRO HA 375 0.06 1.008 + 1068 opls_136 70 PRO CB 376 -0.12 12.011 + 1069 opls_140 70 PRO HB1 376 0.06 1.008 + 1070 opls_140 70 PRO HB2 376 0.06 1.008 + 1071 opls_136 70 PRO CG 377 -0.12 12.011 + 1072 opls_140 70 PRO HG1 377 0.06 1.008 + 1073 opls_140 70 PRO HG2 377 0.06 1.008 + 1074 opls_245 70 PRO CD 378 -0.05 12.011 + 1075 opls_140 70 PRO HD1 378 0.06 1.008 + 1076 opls_140 70 PRO HD2 378 0.06 1.008 + 1077 opls_235 70 PRO C 379 0.5 12.011 + 1078 opls_236 70 PRO O 379 -0.5 15.9994 ; qtot 4 +; residue 71 GLY rtp GLY q 0.0 + 1079 opls_238 71 GLY N 380 -0.5 14.0067 + 1080 opls_241 71 GLY H 380 0.3 1.008 + 1081 opls_223B 71 GLY CA 380 0.08 12.011 + 1082 opls_140 71 GLY HA1 380 0.06 1.008 + 1083 opls_140 71 GLY HA2 380 0.06 1.008 + 1084 opls_235 71 GLY C 381 0.5 12.011 + 1085 opls_236 71 GLY O 381 -0.5 15.9994 ; qtot 4 +; residue 72 SER rtp SER q 0.0 + 1086 opls_238 72 SER N 382 -0.5 14.0067 + 1087 opls_241 72 SER H 382 0.3 1.008 + 1088 opls_224B 72 SER CA 382 0.14 12.011 + 1089 opls_140 72 SER HA 382 0.06 1.008 + 1090 opls_157 72 SER CB 383 0.145 12.011 + 1091 opls_140 72 SER HB1 383 0.06 1.008 + 1092 opls_140 72 SER HB2 383 0.06 1.008 + 1093 opls_154 72 SER OG 384 -0.683 15.9994 + 1094 opls_155 72 SER HG 384 0.418 1.008 + 1095 opls_235 72 SER C 385 0.5 12.011 + 1096 opls_236 72 SER O 385 -0.5 15.9994 ; qtot 4 +; residue 73 ARG rtp ARG q +1.0 + 1097 opls_238 73 ARG N 386 -0.5 14.0067 + 1098 opls_241 73 ARG H 386 0.3 1.008 + 1099 opls_224B 73 ARG CA 386 0.14 12.011 + 1100 opls_140 73 ARG HA 386 0.06 1.008 + 1101 opls_136 73 ARG CB 387 -0.12 12.011 + 1102 opls_140 73 ARG HB1 387 0.06 1.008 + 1103 opls_140 73 ARG HB2 387 0.06 1.008 + 1104 opls_308 73 ARG CG 388 -0.05 12.011 + 1105 opls_140 73 ARG HG1 388 0.06 1.008 + 1106 opls_140 73 ARG HG2 388 0.06 1.008 + 1107 opls_307 73 ARG CD 389 0.19 12.011 + 1108 opls_140 73 ARG HD1 389 0.06 1.008 + 1109 opls_140 73 ARG HD2 389 0.06 1.008 + 1110 opls_303 73 ARG NE 390 -0.7 14.0067 + 1111 opls_304 73 ARG HE 390 0.44 1.008 + 1112 opls_302 73 ARG CZ 390 0.64 12.011 + 1113 opls_300 73 ARG NH1 391 -0.8 14.0067 + 1114 opls_301 73 ARG HH11 391 0.46 1.008 + 1115 opls_301 73 ARG HH12 391 0.46 1.008 + 1116 opls_300 73 ARG NH2 392 -0.8 14.0067 + 1117 opls_301 73 ARG HH21 392 0.46 1.008 + 1118 opls_301 73 ARG HH22 392 0.46 1.008 + 1119 opls_235 73 ARG C 393 0.5 12.011 + 1120 opls_236 73 ARG O 393 -0.5 15.9994 ; qtot 5 +; residue 74 ASN rtp ASN q 0.0 + 1121 opls_238 74 ASN N 394 -0.5 14.0067 + 1122 opls_241 74 ASN H 394 0.3 1.008 + 1123 opls_224B 74 ASN CA 395 0.14 12.011 + 1124 opls_140 74 ASN HA 395 0.06 1.008 + 1125 opls_136 74 ASN CB 396 -0.12 12.011 + 1126 opls_140 74 ASN HB1 396 0.06 1.008 + 1127 opls_140 74 ASN HB2 396 0.06 1.008 + 1128 opls_235 74 ASN CG 397 0.5 12.011 + 1129 opls_236 74 ASN OD1 397 -0.5 15.9994 + 1130 opls_237 74 ASN ND2 398 -0.76 14.0067 + 1131 opls_240 74 ASN HD21 398 0.38 1.008 + 1132 opls_240 74 ASN HD22 398 0.38 1.008 + 1133 opls_235 74 ASN C 399 0.5 12.011 + 1134 opls_236 74 ASN O 399 -0.5 15.9994 ; qtot 5 +; residue 75 LEU rtp LEU q 0.0 + 1135 opls_238 75 LEU N 400 -0.5 14.0067 + 1136 opls_241 75 LEU H 400 0.3 1.008 + 1137 opls_224B 75 LEU CA 400 0.14 12.011 + 1138 opls_140 75 LEU HA 400 0.06 1.008 + 1139 opls_136 75 LEU CB 401 -0.12 12.011 + 1140 opls_140 75 LEU HB1 401 0.06 1.008 + 1141 opls_140 75 LEU HB2 401 0.06 1.008 + 1142 opls_137 75 LEU CG 402 -0.06 12.011 + 1143 opls_140 75 LEU HG 402 0.06 1.008 + 1144 opls_135 75 LEU CD1 403 -0.18 12.011 + 1145 opls_140 75 LEU HD11 403 0.06 1.008 + 1146 opls_140 75 LEU HD12 403 0.06 1.008 + 1147 opls_140 75 LEU HD13 403 0.06 1.008 + 1148 opls_135 75 LEU CD2 404 -0.18 12.011 + 1149 opls_140 75 LEU HD21 404 0.06 1.008 + 1150 opls_140 75 LEU HD22 404 0.06 1.008 + 1151 opls_140 75 LEU HD23 404 0.06 1.008 + 1152 opls_235 75 LEU C 405 0.5 12.011 + 1153 opls_236 75 LEU O 405 -0.5 15.9994 ; qtot 5 +; residue 76 CYS rtp CYS2 q 0.0 + 1154 opls_238 76 CYS N 406 -0.5 14.0067 + 1155 opls_241 76 CYS H 406 0.3 1.008 + 1156 opls_224B 76 CYS CA 406 0.14 12.011 + 1157 opls_140 76 CYS HA 406 0.06 1.008 + 1158 opls_214 76 CYS CB 407 0.0975 12.011 + 1159 opls_140 76 CYS HB1 407 0.06 1.008 + 1160 opls_140 76 CYS HB2 407 0.06 1.008 + 1161 opls_203 76 CYS SG 407 -0.2175 32.06 + 1162 opls_235 76 CYS C 408 0.5 12.011 + 1163 opls_236 76 CYS O 408 -0.5 15.9994 ; qtot 5 +; residue 77 ASN rtp ASN q 0.0 + 1164 opls_238 77 ASN N 409 -0.5 14.0067 + 1165 opls_241 77 ASN H 409 0.3 1.008 + 1166 opls_224B 77 ASN CA 410 0.14 12.011 + 1167 opls_140 77 ASN HA 410 0.06 1.008 + 1168 opls_136 77 ASN CB 411 -0.12 12.011 + 1169 opls_140 77 ASN HB1 411 0.06 1.008 + 1170 opls_140 77 ASN HB2 411 0.06 1.008 + 1171 opls_235 77 ASN CG 412 0.5 12.011 + 1172 opls_236 77 ASN OD1 412 -0.5 15.9994 + 1173 opls_237 77 ASN ND2 413 -0.76 14.0067 + 1174 opls_240 77 ASN HD21 413 0.38 1.008 + 1175 opls_240 77 ASN HD22 413 0.38 1.008 + 1176 opls_235 77 ASN C 414 0.5 12.011 + 1177 opls_236 77 ASN O 414 -0.5 15.9994 ; qtot 5 +; residue 78 ILE rtp ILE q 0.0 + 1178 opls_238 78 ILE N 415 -0.5 14.0067 + 1179 opls_241 78 ILE H 415 0.3 1.008 + 1180 opls_224B 78 ILE CA 415 0.14 12.011 + 1181 opls_140 78 ILE HA 415 0.06 1.008 + 1182 opls_137 78 ILE CB 416 -0.06 12.011 + 1183 opls_140 78 ILE HB 416 0.06 1.008 + 1184 opls_136 78 ILE CG1 417 -0.12 12.011 + 1185 opls_140 78 ILE HG11 417 0.06 1.008 + 1186 opls_140 78 ILE HG12 417 0.06 1.008 + 1187 opls_135 78 ILE CG2 418 -0.18 12.011 + 1188 opls_140 78 ILE HG21 418 0.06 1.008 + 1189 opls_140 78 ILE HG22 418 0.06 1.008 + 1190 opls_140 78 ILE HG23 418 0.06 1.008 + 1191 opls_135 78 ILE CD 419 -0.18 12.011 + 1192 opls_140 78 ILE HD1 419 0.06 1.008 + 1193 opls_140 78 ILE HD2 419 0.06 1.008 + 1194 opls_140 78 ILE HD3 419 0.06 1.008 + 1195 opls_235 78 ILE C 420 0.5 12.011 + 1196 opls_236 78 ILE O 420 -0.5 15.9994 ; qtot 5 +; residue 79 PRO rtp PRO q 0.0 + 1197 opls_239 79 PRO N 421 -0.14 14.0067 + 1198 opls_246 79 PRO CA 421 0.01 12.011 + 1199 opls_140 79 PRO HA 421 0.06 1.008 + 1200 opls_136 79 PRO CB 422 -0.12 12.011 + 1201 opls_140 79 PRO HB1 422 0.06 1.008 + 1202 opls_140 79 PRO HB2 422 0.06 1.008 + 1203 opls_136 79 PRO CG 423 -0.12 12.011 + 1204 opls_140 79 PRO HG1 423 0.06 1.008 + 1205 opls_140 79 PRO HG2 423 0.06 1.008 + 1206 opls_245 79 PRO CD 424 -0.05 12.011 + 1207 opls_140 79 PRO HD1 424 0.06 1.008 + 1208 opls_140 79 PRO HD2 424 0.06 1.008 + 1209 opls_235 79 PRO C 425 0.5 12.011 + 1210 opls_236 79 PRO O 425 -0.5 15.9994 ; qtot 5 +; residue 80 CYS rtp CYS2 q 0.0 + 1211 opls_238 80 CYS N 426 -0.5 14.0067 + 1212 opls_241 80 CYS H 426 0.3 1.008 + 1213 opls_224B 80 CYS CA 426 0.14 12.011 + 1214 opls_140 80 CYS HA 426 0.06 1.008 + 1215 opls_214 80 CYS CB 427 0.0975 12.011 + 1216 opls_140 80 CYS HB1 427 0.06 1.008 + 1217 opls_140 80 CYS HB2 427 0.06 1.008 + 1218 opls_203 80 CYS SG 427 -0.2175 32.06 + 1219 opls_235 80 CYS C 428 0.5 12.011 + 1220 opls_236 80 CYS O 428 -0.5 15.9994 ; qtot 5 +; residue 81 SER rtp SER q 0.0 + 1221 opls_238 81 SER N 429 -0.5 14.0067 + 1222 opls_241 81 SER H 429 0.3 1.008 + 1223 opls_224B 81 SER CA 429 0.14 12.011 + 1224 opls_140 81 SER HA 429 0.06 1.008 + 1225 opls_157 81 SER CB 430 0.145 12.011 + 1226 opls_140 81 SER HB1 430 0.06 1.008 + 1227 opls_140 81 SER HB2 430 0.06 1.008 + 1228 opls_154 81 SER OG 431 -0.683 15.9994 + 1229 opls_155 81 SER HG 431 0.418 1.008 + 1230 opls_235 81 SER C 432 0.5 12.011 + 1231 opls_236 81 SER O 432 -0.5 15.9994 ; qtot 5 +; residue 82 ALA rtp ALA q 0.0 + 1232 opls_238 82 ALA N 433 -0.5 14.0067 + 1233 opls_241 82 ALA H 433 0.3 1.008 + 1234 opls_224B 82 ALA CA 433 0.14 12.011 + 1235 opls_140 82 ALA HA 433 0.06 1.008 + 1236 opls_135 82 ALA CB 434 -0.18 12.011 + 1237 opls_140 82 ALA HB1 434 0.06 1.008 + 1238 opls_140 82 ALA HB2 434 0.06 1.008 + 1239 opls_140 82 ALA HB3 434 0.06 1.008 + 1240 opls_235 82 ALA C 435 0.5 12.011 + 1241 opls_236 82 ALA O 435 -0.5 15.9994 ; qtot 5 +; residue 83 LEU rtp LEU q 0.0 + 1242 opls_238 83 LEU N 436 -0.5 14.0067 + 1243 opls_241 83 LEU H 436 0.3 1.008 + 1244 opls_224B 83 LEU CA 436 0.14 12.011 + 1245 opls_140 83 LEU HA 436 0.06 1.008 + 1246 opls_136 83 LEU CB 437 -0.12 12.011 + 1247 opls_140 83 LEU HB1 437 0.06 1.008 + 1248 opls_140 83 LEU HB2 437 0.06 1.008 + 1249 opls_137 83 LEU CG 438 -0.06 12.011 + 1250 opls_140 83 LEU HG 438 0.06 1.008 + 1251 opls_135 83 LEU CD1 439 -0.18 12.011 + 1252 opls_140 83 LEU HD11 439 0.06 1.008 + 1253 opls_140 83 LEU HD12 439 0.06 1.008 + 1254 opls_140 83 LEU HD13 439 0.06 1.008 + 1255 opls_135 83 LEU CD2 440 -0.18 12.011 + 1256 opls_140 83 LEU HD21 440 0.06 1.008 + 1257 opls_140 83 LEU HD22 440 0.06 1.008 + 1258 opls_140 83 LEU HD23 440 0.06 1.008 + 1259 opls_235 83 LEU C 441 0.5 12.011 + 1260 opls_236 83 LEU O 441 -0.5 15.9994 ; qtot 5 +; residue 84 LEU rtp LEU q 0.0 + 1261 opls_238 84 LEU N 442 -0.5 14.0067 + 1262 opls_241 84 LEU H 442 0.3 1.008 + 1263 opls_224B 84 LEU CA 442 0.14 12.011 + 1264 opls_140 84 LEU HA 442 0.06 1.008 + 1265 opls_136 84 LEU CB 443 -0.12 12.011 + 1266 opls_140 84 LEU HB1 443 0.06 1.008 + 1267 opls_140 84 LEU HB2 443 0.06 1.008 + 1268 opls_137 84 LEU CG 444 -0.06 12.011 + 1269 opls_140 84 LEU HG 444 0.06 1.008 + 1270 opls_135 84 LEU CD1 445 -0.18 12.011 + 1271 opls_140 84 LEU HD11 445 0.06 1.008 + 1272 opls_140 84 LEU HD12 445 0.06 1.008 + 1273 opls_140 84 LEU HD13 445 0.06 1.008 + 1274 opls_135 84 LEU CD2 446 -0.18 12.011 + 1275 opls_140 84 LEU HD21 446 0.06 1.008 + 1276 opls_140 84 LEU HD22 446 0.06 1.008 + 1277 opls_140 84 LEU HD23 446 0.06 1.008 + 1278 opls_235 84 LEU C 447 0.5 12.011 + 1279 opls_236 84 LEU O 447 -0.5 15.9994 ; qtot 5 +; residue 85 SER rtp SER q 0.0 + 1280 opls_238 85 SER N 448 -0.5 14.0067 + 1281 opls_241 85 SER H 448 0.3 1.008 + 1282 opls_224B 85 SER CA 448 0.14 12.011 + 1283 opls_140 85 SER HA 448 0.06 1.008 + 1284 opls_157 85 SER CB 449 0.145 12.011 + 1285 opls_140 85 SER HB1 449 0.06 1.008 + 1286 opls_140 85 SER HB2 449 0.06 1.008 + 1287 opls_154 85 SER OG 450 -0.683 15.9994 + 1288 opls_155 85 SER HG 450 0.418 1.008 + 1289 opls_235 85 SER C 451 0.5 12.011 + 1290 opls_236 85 SER O 451 -0.5 15.9994 ; qtot 5 +; residue 86 SER rtp SER q 0.0 + 1291 opls_238 86 SER N 452 -0.5 14.0067 + 1292 opls_241 86 SER H 452 0.3 1.008 + 1293 opls_224B 86 SER CA 452 0.14 12.011 + 1294 opls_140 86 SER HA 452 0.06 1.008 + 1295 opls_157 86 SER CB 453 0.145 12.011 + 1296 opls_140 86 SER HB1 453 0.06 1.008 + 1297 opls_140 86 SER HB2 453 0.06 1.008 + 1298 opls_154 86 SER OG 454 -0.683 15.9994 + 1299 opls_155 86 SER HG 454 0.418 1.008 + 1300 opls_235 86 SER C 455 0.5 12.011 + 1301 opls_236 86 SER O 455 -0.5 15.9994 ; qtot 5 +; residue 87 ASP rtp ASP q -1.0 + 1302 opls_238 87 ASP N 456 -0.5 14.0067 + 1303 opls_241 87 ASP H 456 0.3 1.008 + 1304 opls_224B 87 ASP CA 456 0.14 12.011 + 1305 opls_140 87 ASP HA 456 0.06 1.008 + 1306 opls_274 87 ASP CB 457 -0.22 12.011 + 1307 opls_140 87 ASP HB1 457 0.06 1.008 + 1308 opls_140 87 ASP HB2 457 0.06 1.008 + 1309 opls_271 87 ASP CG 458 0.7 12.011 + 1310 opls_272 87 ASP OD1 458 -0.8 15.9994 + 1311 opls_272 87 ASP OD2 458 -0.8 15.9994 + 1312 opls_235 87 ASP C 459 0.5 12.011 + 1313 opls_236 87 ASP O 459 -0.5 15.9994 ; qtot 4 +; residue 88 ILE rtp ILE q 0.0 + 1314 opls_238 88 ILE N 460 -0.5 14.0067 + 1315 opls_241 88 ILE H 460 0.3 1.008 + 1316 opls_224B 88 ILE CA 460 0.14 12.011 + 1317 opls_140 88 ILE HA 460 0.06 1.008 + 1318 opls_137 88 ILE CB 461 -0.06 12.011 + 1319 opls_140 88 ILE HB 461 0.06 1.008 + 1320 opls_136 88 ILE CG1 462 -0.12 12.011 + 1321 opls_140 88 ILE HG11 462 0.06 1.008 + 1322 opls_140 88 ILE HG12 462 0.06 1.008 + 1323 opls_135 88 ILE CG2 463 -0.18 12.011 + 1324 opls_140 88 ILE HG21 463 0.06 1.008 + 1325 opls_140 88 ILE HG22 463 0.06 1.008 + 1326 opls_140 88 ILE HG23 463 0.06 1.008 + 1327 opls_135 88 ILE CD 464 -0.18 12.011 + 1328 opls_140 88 ILE HD1 464 0.06 1.008 + 1329 opls_140 88 ILE HD2 464 0.06 1.008 + 1330 opls_140 88 ILE HD3 464 0.06 1.008 + 1331 opls_235 88 ILE C 465 0.5 12.011 + 1332 opls_236 88 ILE O 465 -0.5 15.9994 ; qtot 4 +; residue 89 THR rtp THR q 0.0 + 1333 opls_238 89 THR N 466 -0.5 14.0067 + 1334 opls_241 89 THR H 466 0.3 1.008 + 1335 opls_224B 89 THR CA 466 0.14 12.011 + 1336 opls_140 89 THR HA 466 0.06 1.008 + 1337 opls_158 89 THR CB 467 0.205 12.011 + 1338 opls_140 89 THR HB 467 0.06 1.008 + 1339 opls_154 89 THR OG1 467 -0.683 15.9994 + 1340 opls_155 89 THR HG1 467 0.418 1.008 + 1341 opls_135 89 THR CG2 468 -0.18 12.011 + 1342 opls_140 89 THR HG21 468 0.06 1.008 + 1343 opls_140 89 THR HG22 468 0.06 1.008 + 1344 opls_140 89 THR HG23 468 0.06 1.008 + 1345 opls_235 89 THR C 469 0.5 12.011 + 1346 opls_236 89 THR O 469 -0.5 15.9994 ; qtot 4 +; residue 90 ALA rtp ALA q 0.0 + 1347 opls_238 90 ALA N 470 -0.5 14.0067 + 1348 opls_241 90 ALA H 470 0.3 1.008 + 1349 opls_224B 90 ALA CA 470 0.14 12.011 + 1350 opls_140 90 ALA HA 470 0.06 1.008 + 1351 opls_135 90 ALA CB 471 -0.18 12.011 + 1352 opls_140 90 ALA HB1 471 0.06 1.008 + 1353 opls_140 90 ALA HB2 471 0.06 1.008 + 1354 opls_140 90 ALA HB3 471 0.06 1.008 + 1355 opls_235 90 ALA C 472 0.5 12.011 + 1356 opls_236 90 ALA O 472 -0.5 15.9994 ; qtot 4 +; residue 91 SER rtp SER q 0.0 + 1357 opls_238 91 SER N 473 -0.5 14.0067 + 1358 opls_241 91 SER H 473 0.3 1.008 + 1359 opls_224B 91 SER CA 473 0.14 12.011 + 1360 opls_140 91 SER HA 473 0.06 1.008 + 1361 opls_157 91 SER CB 474 0.145 12.011 + 1362 opls_140 91 SER HB1 474 0.06 1.008 + 1363 opls_140 91 SER HB2 474 0.06 1.008 + 1364 opls_154 91 SER OG 475 -0.683 15.9994 + 1365 opls_155 91 SER HG 475 0.418 1.008 + 1366 opls_235 91 SER C 476 0.5 12.011 + 1367 opls_236 91 SER O 476 -0.5 15.9994 ; qtot 4 +; residue 92 VAL rtp VAL q 0.0 + 1368 opls_238 92 VAL N 477 -0.5 14.0067 + 1369 opls_241 92 VAL H 477 0.3 1.008 + 1370 opls_224B 92 VAL CA 477 0.14 12.011 + 1371 opls_140 92 VAL HA 477 0.06 1.008 + 1372 opls_137 92 VAL CB 478 -0.06 12.011 + 1373 opls_140 92 VAL HB 478 0.06 1.008 + 1374 opls_135 92 VAL CG1 479 -0.18 12.011 + 1375 opls_140 92 VAL HG11 479 0.06 1.008 + 1376 opls_140 92 VAL HG12 479 0.06 1.008 + 1377 opls_140 92 VAL HG13 479 0.06 1.008 + 1378 opls_135 92 VAL CG2 480 -0.18 12.011 + 1379 opls_140 92 VAL HG21 480 0.06 1.008 + 1380 opls_140 92 VAL HG22 480 0.06 1.008 + 1381 opls_140 92 VAL HG23 480 0.06 1.008 + 1382 opls_235 92 VAL C 481 0.5 12.011 + 1383 opls_236 92 VAL O 481 -0.5 15.9994 ; qtot 4 +; residue 93 ASN rtp ASN q 0.0 + 1384 opls_238 93 ASN N 482 -0.5 14.0067 + 1385 opls_241 93 ASN H 482 0.3 1.008 + 1386 opls_224B 93 ASN CA 483 0.14 12.011 + 1387 opls_140 93 ASN HA 483 0.06 1.008 + 1388 opls_136 93 ASN CB 484 -0.12 12.011 + 1389 opls_140 93 ASN HB1 484 0.06 1.008 + 1390 opls_140 93 ASN HB2 484 0.06 1.008 + 1391 opls_235 93 ASN CG 485 0.5 12.011 + 1392 opls_236 93 ASN OD1 485 -0.5 15.9994 + 1393 opls_237 93 ASN ND2 486 -0.76 14.0067 + 1394 opls_240 93 ASN HD21 486 0.38 1.008 + 1395 opls_240 93 ASN HD22 486 0.38 1.008 + 1396 opls_235 93 ASN C 487 0.5 12.011 + 1397 opls_236 93 ASN O 487 -0.5 15.9994 ; qtot 4 +; residue 94 CYS rtp CYS2 q 0.0 + 1398 opls_238 94 CYS N 488 -0.5 14.0067 + 1399 opls_241 94 CYS H 488 0.3 1.008 + 1400 opls_224B 94 CYS CA 488 0.14 12.011 + 1401 opls_140 94 CYS HA 488 0.06 1.008 + 1402 opls_214 94 CYS CB 489 0.0975 12.011 + 1403 opls_140 94 CYS HB1 489 0.06 1.008 + 1404 opls_140 94 CYS HB2 489 0.06 1.008 + 1405 opls_203 94 CYS SG 489 -0.2175 32.06 + 1406 opls_235 94 CYS C 490 0.5 12.011 + 1407 opls_236 94 CYS O 490 -0.5 15.9994 ; qtot 4 +; residue 95 ALA rtp ALA q 0.0 + 1408 opls_238 95 ALA N 491 -0.5 14.0067 + 1409 opls_241 95 ALA H 491 0.3 1.008 + 1410 opls_224B 95 ALA CA 491 0.14 12.011 + 1411 opls_140 95 ALA HA 491 0.06 1.008 + 1412 opls_135 95 ALA CB 492 -0.18 12.011 + 1413 opls_140 95 ALA HB1 492 0.06 1.008 + 1414 opls_140 95 ALA HB2 492 0.06 1.008 + 1415 opls_140 95 ALA HB3 492 0.06 1.008 + 1416 opls_235 95 ALA C 493 0.5 12.011 + 1417 opls_236 95 ALA O 493 -0.5 15.9994 ; qtot 4 +; residue 96 LYS rtp LYSH q +1.0 + 1418 opls_238 96 LYS N 494 -0.5 14.0067 + 1419 opls_241 96 LYS H 494 0.3 1.008 + 1420 opls_224B 96 LYS CA 494 0.14 12.011 + 1421 opls_140 96 LYS HA 494 0.06 1.008 + 1422 opls_136 96 LYS CB 495 -0.12 12.011 + 1423 opls_140 96 LYS HB1 495 0.06 1.008 + 1424 opls_140 96 LYS HB2 495 0.06 1.008 + 1425 opls_136 96 LYS CG 496 -0.12 12.011 + 1426 opls_140 96 LYS HG1 496 0.06 1.008 + 1427 opls_140 96 LYS HG2 496 0.06 1.008 + 1428 opls_136 96 LYS CD 497 -0.12 12.011 + 1429 opls_140 96 LYS HD1 497 0.06 1.008 + 1430 opls_140 96 LYS HD2 497 0.06 1.008 + 1431 opls_292 96 LYS CE 498 0.19 12.011 + 1432 opls_140 96 LYS HE1 498 0.06 1.008 + 1433 opls_140 96 LYS HE2 498 0.06 1.008 + 1434 opls_287 96 LYS NZ 499 -0.3 14.0067 + 1435 opls_290 96 LYS HZ1 499 0.33 1.008 + 1436 opls_290 96 LYS HZ2 499 0.33 1.008 + 1437 opls_290 96 LYS HZ3 499 0.33 1.008 + 1438 opls_235 96 LYS C 500 0.5 12.011 + 1439 opls_236 96 LYS O 500 -0.5 15.9994 ; qtot 5 +; residue 97 LYS rtp LYSH q +1.0 + 1440 opls_238 97 LYS N 501 -0.5 14.0067 + 1441 opls_241 97 LYS H 501 0.3 1.008 + 1442 opls_224B 97 LYS CA 501 0.14 12.011 + 1443 opls_140 97 LYS HA 501 0.06 1.008 + 1444 opls_136 97 LYS CB 502 -0.12 12.011 + 1445 opls_140 97 LYS HB1 502 0.06 1.008 + 1446 opls_140 97 LYS HB2 502 0.06 1.008 + 1447 opls_136 97 LYS CG 503 -0.12 12.011 + 1448 opls_140 97 LYS HG1 503 0.06 1.008 + 1449 opls_140 97 LYS HG2 503 0.06 1.008 + 1450 opls_136 97 LYS CD 504 -0.12 12.011 + 1451 opls_140 97 LYS HD1 504 0.06 1.008 + 1452 opls_140 97 LYS HD2 504 0.06 1.008 + 1453 opls_292 97 LYS CE 505 0.19 12.011 + 1454 opls_140 97 LYS HE1 505 0.06 1.008 + 1455 opls_140 97 LYS HE2 505 0.06 1.008 + 1456 opls_287 97 LYS NZ 506 -0.3 14.0067 + 1457 opls_290 97 LYS HZ1 506 0.33 1.008 + 1458 opls_290 97 LYS HZ2 506 0.33 1.008 + 1459 opls_290 97 LYS HZ3 506 0.33 1.008 + 1460 opls_235 97 LYS C 507 0.5 12.011 + 1461 opls_236 97 LYS O 507 -0.5 15.9994 ; qtot 6 +; residue 98 ILE rtp ILE q 0.0 + 1462 opls_238 98 ILE N 508 -0.5 14.0067 + 1463 opls_241 98 ILE H 508 0.3 1.008 + 1464 opls_224B 98 ILE CA 508 0.14 12.011 + 1465 opls_140 98 ILE HA 508 0.06 1.008 + 1466 opls_137 98 ILE CB 509 -0.06 12.011 + 1467 opls_140 98 ILE HB 509 0.06 1.008 + 1468 opls_136 98 ILE CG1 510 -0.12 12.011 + 1469 opls_140 98 ILE HG11 510 0.06 1.008 + 1470 opls_140 98 ILE HG12 510 0.06 1.008 + 1471 opls_135 98 ILE CG2 511 -0.18 12.011 + 1472 opls_140 98 ILE HG21 511 0.06 1.008 + 1473 opls_140 98 ILE HG22 511 0.06 1.008 + 1474 opls_140 98 ILE HG23 511 0.06 1.008 + 1475 opls_135 98 ILE CD 512 -0.18 12.011 + 1476 opls_140 98 ILE HD1 512 0.06 1.008 + 1477 opls_140 98 ILE HD2 512 0.06 1.008 + 1478 opls_140 98 ILE HD3 512 0.06 1.008 + 1479 opls_235 98 ILE C 513 0.5 12.011 + 1480 opls_236 98 ILE O 513 -0.5 15.9994 ; qtot 6 +; residue 99 VAL rtp VAL q 0.0 + 1481 opls_238 99 VAL N 514 -0.5 14.0067 + 1482 opls_241 99 VAL H 514 0.3 1.008 + 1483 opls_224B 99 VAL CA 514 0.14 12.011 + 1484 opls_140 99 VAL HA 514 0.06 1.008 + 1485 opls_137 99 VAL CB 515 -0.06 12.011 + 1486 opls_140 99 VAL HB 515 0.06 1.008 + 1487 opls_135 99 VAL CG1 516 -0.18 12.011 + 1488 opls_140 99 VAL HG11 516 0.06 1.008 + 1489 opls_140 99 VAL HG12 516 0.06 1.008 + 1490 opls_140 99 VAL HG13 516 0.06 1.008 + 1491 opls_135 99 VAL CG2 517 -0.18 12.011 + 1492 opls_140 99 VAL HG21 517 0.06 1.008 + 1493 opls_140 99 VAL HG22 517 0.06 1.008 + 1494 opls_140 99 VAL HG23 517 0.06 1.008 + 1495 opls_235 99 VAL C 518 0.5 12.011 + 1496 opls_236 99 VAL O 518 -0.5 15.9994 ; qtot 6 +; residue 100 SER rtp SER q 0.0 + 1497 opls_238 100 SER N 519 -0.5 14.0067 + 1498 opls_241 100 SER H 519 0.3 1.008 + 1499 opls_224B 100 SER CA 519 0.14 12.011 + 1500 opls_140 100 SER HA 519 0.06 1.008 + 1501 opls_157 100 SER CB 520 0.145 12.011 + 1502 opls_140 100 SER HB1 520 0.06 1.008 + 1503 opls_140 100 SER HB2 520 0.06 1.008 + 1504 opls_154 100 SER OG 521 -0.683 15.9994 + 1505 opls_155 100 SER HG 521 0.418 1.008 + 1506 opls_235 100 SER C 522 0.5 12.011 + 1507 opls_236 100 SER O 522 -0.5 15.9994 ; qtot 6 +; residue 101 ASP rtp ASP q -1.0 + 1508 opls_238 101 ASP N 523 -0.5 14.0067 + 1509 opls_241 101 ASP H 523 0.3 1.008 + 1510 opls_224B 101 ASP CA 523 0.14 12.011 + 1511 opls_140 101 ASP HA 523 0.06 1.008 + 1512 opls_274 101 ASP CB 524 -0.22 12.011 + 1513 opls_140 101 ASP HB1 524 0.06 1.008 + 1514 opls_140 101 ASP HB2 524 0.06 1.008 + 1515 opls_271 101 ASP CG 525 0.7 12.011 + 1516 opls_272 101 ASP OD1 525 -0.8 15.9994 + 1517 opls_272 101 ASP OD2 525 -0.8 15.9994 + 1518 opls_235 101 ASP C 526 0.5 12.011 + 1519 opls_236 101 ASP O 526 -0.5 15.9994 ; qtot 5 +; residue 102 GLY rtp GLY q 0.0 + 1520 opls_238 102 GLY N 527 -0.5 14.0067 + 1521 opls_241 102 GLY H 527 0.3 1.008 + 1522 opls_223B 102 GLY CA 527 0.08 12.011 + 1523 opls_140 102 GLY HA1 527 0.06 1.008 + 1524 opls_140 102 GLY HA2 527 0.06 1.008 + 1525 opls_235 102 GLY C 528 0.5 12.011 + 1526 opls_236 102 GLY O 528 -0.5 15.9994 ; qtot 5 +; residue 103 ASN rtp ASN q 0.0 + 1527 opls_238 103 ASN N 529 -0.5 14.0067 + 1528 opls_241 103 ASN H 529 0.3 1.008 + 1529 opls_224B 103 ASN CA 530 0.14 12.011 + 1530 opls_140 103 ASN HA 530 0.06 1.008 + 1531 opls_136 103 ASN CB 531 -0.12 12.011 + 1532 opls_140 103 ASN HB1 531 0.06 1.008 + 1533 opls_140 103 ASN HB2 531 0.06 1.008 + 1534 opls_235 103 ASN CG 532 0.5 12.011 + 1535 opls_236 103 ASN OD1 532 -0.5 15.9994 + 1536 opls_237 103 ASN ND2 533 -0.76 14.0067 + 1537 opls_240 103 ASN HD21 533 0.38 1.008 + 1538 opls_240 103 ASN HD22 533 0.38 1.008 + 1539 opls_235 103 ASN C 534 0.5 12.011 + 1540 opls_236 103 ASN O 534 -0.5 15.9994 ; qtot 5 +; residue 104 GLY rtp GLY q 0.0 + 1541 opls_238 104 GLY N 535 -0.5 14.0067 + 1542 opls_241 104 GLY H 535 0.3 1.008 + 1543 opls_223B 104 GLY CA 535 0.08 12.011 + 1544 opls_140 104 GLY HA1 535 0.06 1.008 + 1545 opls_140 104 GLY HA2 535 0.06 1.008 + 1546 opls_235 104 GLY C 536 0.5 12.011 + 1547 opls_236 104 GLY O 536 -0.5 15.9994 ; qtot 5 +; residue 105 MET rtp MET q 0.0 + 1548 opls_238 105 MET N 537 -0.5 14.0067 + 1549 opls_241 105 MET H 537 0.3 1.008 + 1550 opls_224B 105 MET CA 537 0.14 12.011 + 1551 opls_140 105 MET HA 537 0.06 1.008 + 1552 opls_136 105 MET CB 538 -0.12 12.011 + 1553 opls_140 105 MET HB1 538 0.06 1.008 + 1554 opls_140 105 MET HB2 538 0.06 1.008 + 1555 opls_210 105 MET CG 539 0.048 12.011 + 1556 opls_140 105 MET HG1 539 0.06 1.008 + 1557 opls_140 105 MET HG2 539 0.06 1.008 + 1558 opls_202 105 MET SD 540 -0.335 32.06 + 1559 opls_209 105 MET CE 541 -0.013 12.011 + 1560 opls_140 105 MET HE1 541 0.06 1.008 + 1561 opls_140 105 MET HE2 541 0.06 1.008 + 1562 opls_140 105 MET HE3 541 0.06 1.008 + 1563 opls_235 105 MET C 542 0.5 12.011 + 1564 opls_236 105 MET O 542 -0.5 15.9994 ; qtot 5 +; residue 106 ASN rtp ASN q 0.0 + 1565 opls_238 106 ASN N 543 -0.5 14.0067 + 1566 opls_241 106 ASN H 543 0.3 1.008 + 1567 opls_224B 106 ASN CA 544 0.14 12.011 + 1568 opls_140 106 ASN HA 544 0.06 1.008 + 1569 opls_136 106 ASN CB 545 -0.12 12.011 + 1570 opls_140 106 ASN HB1 545 0.06 1.008 + 1571 opls_140 106 ASN HB2 545 0.06 1.008 + 1572 opls_235 106 ASN CG 546 0.5 12.011 + 1573 opls_236 106 ASN OD1 546 -0.5 15.9994 + 1574 opls_237 106 ASN ND2 547 -0.76 14.0067 + 1575 opls_240 106 ASN HD21 547 0.38 1.008 + 1576 opls_240 106 ASN HD22 547 0.38 1.008 + 1577 opls_235 106 ASN C 548 0.5 12.011 + 1578 opls_236 106 ASN O 548 -0.5 15.9994 ; qtot 5 +; residue 107 ALA rtp ALA q 0.0 + 1579 opls_238 107 ALA N 549 -0.5 14.0067 + 1580 opls_241 107 ALA H 549 0.3 1.008 + 1581 opls_224B 107 ALA CA 549 0.14 12.011 + 1582 opls_140 107 ALA HA 549 0.06 1.008 + 1583 opls_135 107 ALA CB 550 -0.18 12.011 + 1584 opls_140 107 ALA HB1 550 0.06 1.008 + 1585 opls_140 107 ALA HB2 550 0.06 1.008 + 1586 opls_140 107 ALA HB3 550 0.06 1.008 + 1587 opls_235 107 ALA C 551 0.5 12.011 + 1588 opls_236 107 ALA O 551 -0.5 15.9994 ; qtot 5 +; residue 108 TRP rtp TRP q 0.0 + 1589 opls_238 108 TRP N 552 -0.5 14.0067 + 1590 opls_241 108 TRP H 552 0.3 1.008 + 1591 opls_224B 108 TRP CA 552 0.14 12.011 + 1592 opls_140 108 TRP HA 552 0.06 1.008 + 1593 opls_136 108 TRP CB 553 -0.12 12.011 + 1594 opls_140 108 TRP HB1 553 0.06 1.008 + 1595 opls_140 108 TRP HB2 553 0.06 1.008 + 1596 opls_500 108 TRP CG 554 0.075 12.011 + 1597 opls_514 108 TRP CD1 555 -0.115 12.011 + 1598 opls_146 108 TRP HD1 555 0.115 1.008 + 1599 opls_501 108 TRP CD2 556 -0.055 12.011 + 1600 opls_503 108 TRP NE1 557 -0.57 14.0067 + 1601 opls_504 108 TRP HE1 557 0.42 1.008 + 1602 opls_502 108 TRP CE2 557 0.13 12.011 + 1603 opls_145 108 TRP CE3 558 -0.115 12.011 + 1604 opls_146 108 TRP HE3 558 0.115 1.008 + 1605 opls_145 108 TRP CZ2 559 -0.115 12.011 + 1606 opls_146 108 TRP HZ2 559 0.115 1.008 + 1607 opls_145 108 TRP CZ3 560 -0.115 12.011 + 1608 opls_146 108 TRP HZ3 560 0.115 1.008 + 1609 opls_145 108 TRP CH2 561 -0.115 12.011 + 1610 opls_146 108 TRP HH2 561 0.115 1.008 + 1611 opls_235 108 TRP C 562 0.5 12.011 + 1612 opls_236 108 TRP O 562 -0.5 15.9994 ; qtot 5 +; residue 109 VAL rtp VAL q 0.0 + 1613 opls_238 109 VAL N 563 -0.5 14.0067 + 1614 opls_241 109 VAL H 563 0.3 1.008 + 1615 opls_224B 109 VAL CA 563 0.14 12.011 + 1616 opls_140 109 VAL HA 563 0.06 1.008 + 1617 opls_137 109 VAL CB 564 -0.06 12.011 + 1618 opls_140 109 VAL HB 564 0.06 1.008 + 1619 opls_135 109 VAL CG1 565 -0.18 12.011 + 1620 opls_140 109 VAL HG11 565 0.06 1.008 + 1621 opls_140 109 VAL HG12 565 0.06 1.008 + 1622 opls_140 109 VAL HG13 565 0.06 1.008 + 1623 opls_135 109 VAL CG2 566 -0.18 12.011 + 1624 opls_140 109 VAL HG21 566 0.06 1.008 + 1625 opls_140 109 VAL HG22 566 0.06 1.008 + 1626 opls_140 109 VAL HG23 566 0.06 1.008 + 1627 opls_235 109 VAL C 567 0.5 12.011 + 1628 opls_236 109 VAL O 567 -0.5 15.9994 ; qtot 5 +; residue 110 ALA rtp ALA q 0.0 + 1629 opls_238 110 ALA N 568 -0.5 14.0067 + 1630 opls_241 110 ALA H 568 0.3 1.008 + 1631 opls_224B 110 ALA CA 568 0.14 12.011 + 1632 opls_140 110 ALA HA 568 0.06 1.008 + 1633 opls_135 110 ALA CB 569 -0.18 12.011 + 1634 opls_140 110 ALA HB1 569 0.06 1.008 + 1635 opls_140 110 ALA HB2 569 0.06 1.008 + 1636 opls_140 110 ALA HB3 569 0.06 1.008 + 1637 opls_235 110 ALA C 570 0.5 12.011 + 1638 opls_236 110 ALA O 570 -0.5 15.9994 ; qtot 5 +; residue 111 TRP rtp TRP q 0.0 + 1639 opls_238 111 TRP N 571 -0.5 14.0067 + 1640 opls_241 111 TRP H 571 0.3 1.008 + 1641 opls_224B 111 TRP CA 571 0.14 12.011 + 1642 opls_140 111 TRP HA 571 0.06 1.008 + 1643 opls_136 111 TRP CB 572 -0.12 12.011 + 1644 opls_140 111 TRP HB1 572 0.06 1.008 + 1645 opls_140 111 TRP HB2 572 0.06 1.008 + 1646 opls_500 111 TRP CG 573 0.075 12.011 + 1647 opls_514 111 TRP CD1 574 -0.115 12.011 + 1648 opls_146 111 TRP HD1 574 0.115 1.008 + 1649 opls_501 111 TRP CD2 575 -0.055 12.011 + 1650 opls_503 111 TRP NE1 576 -0.57 14.0067 + 1651 opls_504 111 TRP HE1 576 0.42 1.008 + 1652 opls_502 111 TRP CE2 576 0.13 12.011 + 1653 opls_145 111 TRP CE3 577 -0.115 12.011 + 1654 opls_146 111 TRP HE3 577 0.115 1.008 + 1655 opls_145 111 TRP CZ2 578 -0.115 12.011 + 1656 opls_146 111 TRP HZ2 578 0.115 1.008 + 1657 opls_145 111 TRP CZ3 579 -0.115 12.011 + 1658 opls_146 111 TRP HZ3 579 0.115 1.008 + 1659 opls_145 111 TRP CH2 580 -0.115 12.011 + 1660 opls_146 111 TRP HH2 580 0.115 1.008 + 1661 opls_235 111 TRP C 581 0.5 12.011 + 1662 opls_236 111 TRP O 581 -0.5 15.9994 ; qtot 5 +; residue 112 ARG rtp ARG q +1.0 + 1663 opls_238 112 ARG N 582 -0.5 14.0067 + 1664 opls_241 112 ARG H 582 0.3 1.008 + 1665 opls_224B 112 ARG CA 582 0.14 12.011 + 1666 opls_140 112 ARG HA 582 0.06 1.008 + 1667 opls_136 112 ARG CB 583 -0.12 12.011 + 1668 opls_140 112 ARG HB1 583 0.06 1.008 + 1669 opls_140 112 ARG HB2 583 0.06 1.008 + 1670 opls_308 112 ARG CG 584 -0.05 12.011 + 1671 opls_140 112 ARG HG1 584 0.06 1.008 + 1672 opls_140 112 ARG HG2 584 0.06 1.008 + 1673 opls_307 112 ARG CD 585 0.19 12.011 + 1674 opls_140 112 ARG HD1 585 0.06 1.008 + 1675 opls_140 112 ARG HD2 585 0.06 1.008 + 1676 opls_303 112 ARG NE 586 -0.7 14.0067 + 1677 opls_304 112 ARG HE 586 0.44 1.008 + 1678 opls_302 112 ARG CZ 586 0.64 12.011 + 1679 opls_300 112 ARG NH1 587 -0.8 14.0067 + 1680 opls_301 112 ARG HH11 587 0.46 1.008 + 1681 opls_301 112 ARG HH12 587 0.46 1.008 + 1682 opls_300 112 ARG NH2 588 -0.8 14.0067 + 1683 opls_301 112 ARG HH21 588 0.46 1.008 + 1684 opls_301 112 ARG HH22 588 0.46 1.008 + 1685 opls_235 112 ARG C 589 0.5 12.011 + 1686 opls_236 112 ARG O 589 -0.5 15.9994 ; qtot 6 +; residue 113 ASN rtp ASN q 0.0 + 1687 opls_238 113 ASN N 590 -0.5 14.0067 + 1688 opls_241 113 ASN H 590 0.3 1.008 + 1689 opls_224B 113 ASN CA 591 0.14 12.011 + 1690 opls_140 113 ASN HA 591 0.06 1.008 + 1691 opls_136 113 ASN CB 592 -0.12 12.011 + 1692 opls_140 113 ASN HB1 592 0.06 1.008 + 1693 opls_140 113 ASN HB2 592 0.06 1.008 + 1694 opls_235 113 ASN CG 593 0.5 12.011 + 1695 opls_236 113 ASN OD1 593 -0.5 15.9994 + 1696 opls_237 113 ASN ND2 594 -0.76 14.0067 + 1697 opls_240 113 ASN HD21 594 0.38 1.008 + 1698 opls_240 113 ASN HD22 594 0.38 1.008 + 1699 opls_235 113 ASN C 595 0.5 12.011 + 1700 opls_236 113 ASN O 595 -0.5 15.9994 ; qtot 6 +; residue 114 ARG rtp ARG q +1.0 + 1701 opls_238 114 ARG N 596 -0.5 14.0067 + 1702 opls_241 114 ARG H 596 0.3 1.008 + 1703 opls_224B 114 ARG CA 596 0.14 12.011 + 1704 opls_140 114 ARG HA 596 0.06 1.008 + 1705 opls_136 114 ARG CB 597 -0.12 12.011 + 1706 opls_140 114 ARG HB1 597 0.06 1.008 + 1707 opls_140 114 ARG HB2 597 0.06 1.008 + 1708 opls_308 114 ARG CG 598 -0.05 12.011 + 1709 opls_140 114 ARG HG1 598 0.06 1.008 + 1710 opls_140 114 ARG HG2 598 0.06 1.008 + 1711 opls_307 114 ARG CD 599 0.19 12.011 + 1712 opls_140 114 ARG HD1 599 0.06 1.008 + 1713 opls_140 114 ARG HD2 599 0.06 1.008 + 1714 opls_303 114 ARG NE 600 -0.7 14.0067 + 1715 opls_304 114 ARG HE 600 0.44 1.008 + 1716 opls_302 114 ARG CZ 600 0.64 12.011 + 1717 opls_300 114 ARG NH1 601 -0.8 14.0067 + 1718 opls_301 114 ARG HH11 601 0.46 1.008 + 1719 opls_301 114 ARG HH12 601 0.46 1.008 + 1720 opls_300 114 ARG NH2 602 -0.8 14.0067 + 1721 opls_301 114 ARG HH21 602 0.46 1.008 + 1722 opls_301 114 ARG HH22 602 0.46 1.008 + 1723 opls_235 114 ARG C 603 0.5 12.011 + 1724 opls_236 114 ARG O 603 -0.5 15.9994 ; qtot 7 +; residue 115 CYS rtp CYS2 q 0.0 + 1725 opls_238 115 CYS N 604 -0.5 14.0067 + 1726 opls_241 115 CYS H 604 0.3 1.008 + 1727 opls_224B 115 CYS CA 604 0.14 12.011 + 1728 opls_140 115 CYS HA 604 0.06 1.008 + 1729 opls_214 115 CYS CB 605 0.0975 12.011 + 1730 opls_140 115 CYS HB1 605 0.06 1.008 + 1731 opls_140 115 CYS HB2 605 0.06 1.008 + 1732 opls_203 115 CYS SG 605 -0.2175 32.06 + 1733 opls_235 115 CYS C 606 0.5 12.011 + 1734 opls_236 115 CYS O 606 -0.5 15.9994 ; qtot 7 +; residue 116 LYS rtp LYSH q +1.0 + 1735 opls_238 116 LYS N 607 -0.5 14.0067 + 1736 opls_241 116 LYS H 607 0.3 1.008 + 1737 opls_224B 116 LYS CA 607 0.14 12.011 + 1738 opls_140 116 LYS HA 607 0.06 1.008 + 1739 opls_136 116 LYS CB 608 -0.12 12.011 + 1740 opls_140 116 LYS HB1 608 0.06 1.008 + 1741 opls_140 116 LYS HB2 608 0.06 1.008 + 1742 opls_136 116 LYS CG 609 -0.12 12.011 + 1743 opls_140 116 LYS HG1 609 0.06 1.008 + 1744 opls_140 116 LYS HG2 609 0.06 1.008 + 1745 opls_136 116 LYS CD 610 -0.12 12.011 + 1746 opls_140 116 LYS HD1 610 0.06 1.008 + 1747 opls_140 116 LYS HD2 610 0.06 1.008 + 1748 opls_292 116 LYS CE 611 0.19 12.011 + 1749 opls_140 116 LYS HE1 611 0.06 1.008 + 1750 opls_140 116 LYS HE2 611 0.06 1.008 + 1751 opls_287 116 LYS NZ 612 -0.3 14.0067 + 1752 opls_290 116 LYS HZ1 612 0.33 1.008 + 1753 opls_290 116 LYS HZ2 612 0.33 1.008 + 1754 opls_290 116 LYS HZ3 612 0.33 1.008 + 1755 opls_235 116 LYS C 613 0.5 12.011 + 1756 opls_236 116 LYS O 613 -0.5 15.9994 ; qtot 8 +; residue 117 GLY rtp GLY q 0.0 + 1757 opls_238 117 GLY N 614 -0.5 14.0067 + 1758 opls_241 117 GLY H 614 0.3 1.008 + 1759 opls_223B 117 GLY CA 614 0.08 12.011 + 1760 opls_140 117 GLY HA1 614 0.06 1.008 + 1761 opls_140 117 GLY HA2 614 0.06 1.008 + 1762 opls_235 117 GLY C 615 0.5 12.011 + 1763 opls_236 117 GLY O 615 -0.5 15.9994 ; qtot 8 +; residue 118 THR rtp THR q 0.0 + 1764 opls_238 118 THR N 616 -0.5 14.0067 + 1765 opls_241 118 THR H 616 0.3 1.008 + 1766 opls_224B 118 THR CA 616 0.14 12.011 + 1767 opls_140 118 THR HA 616 0.06 1.008 + 1768 opls_158 118 THR CB 617 0.205 12.011 + 1769 opls_140 118 THR HB 617 0.06 1.008 + 1770 opls_154 118 THR OG1 617 -0.683 15.9994 + 1771 opls_155 118 THR HG1 617 0.418 1.008 + 1772 opls_135 118 THR CG2 618 -0.18 12.011 + 1773 opls_140 118 THR HG21 618 0.06 1.008 + 1774 opls_140 118 THR HG22 618 0.06 1.008 + 1775 opls_140 118 THR HG23 618 0.06 1.008 + 1776 opls_235 118 THR C 619 0.5 12.011 + 1777 opls_236 118 THR O 619 -0.5 15.9994 ; qtot 8 +; residue 119 ASP rtp ASP q -1.0 + 1778 opls_238 119 ASP N 620 -0.5 14.0067 + 1779 opls_241 119 ASP H 620 0.3 1.008 + 1780 opls_224B 119 ASP CA 620 0.14 12.011 + 1781 opls_140 119 ASP HA 620 0.06 1.008 + 1782 opls_274 119 ASP CB 621 -0.22 12.011 + 1783 opls_140 119 ASP HB1 621 0.06 1.008 + 1784 opls_140 119 ASP HB2 621 0.06 1.008 + 1785 opls_271 119 ASP CG 622 0.7 12.011 + 1786 opls_272 119 ASP OD1 622 -0.8 15.9994 + 1787 opls_272 119 ASP OD2 622 -0.8 15.9994 + 1788 opls_235 119 ASP C 623 0.5 12.011 + 1789 opls_236 119 ASP O 623 -0.5 15.9994 ; qtot 7 +; residue 120 VAL rtp VAL q 0.0 + 1790 opls_238 120 VAL N 624 -0.5 14.0067 + 1791 opls_241 120 VAL H 624 0.3 1.008 + 1792 opls_224B 120 VAL CA 624 0.14 12.011 + 1793 opls_140 120 VAL HA 624 0.06 1.008 + 1794 opls_137 120 VAL CB 625 -0.06 12.011 + 1795 opls_140 120 VAL HB 625 0.06 1.008 + 1796 opls_135 120 VAL CG1 626 -0.18 12.011 + 1797 opls_140 120 VAL HG11 626 0.06 1.008 + 1798 opls_140 120 VAL HG12 626 0.06 1.008 + 1799 opls_140 120 VAL HG13 626 0.06 1.008 + 1800 opls_135 120 VAL CG2 627 -0.18 12.011 + 1801 opls_140 120 VAL HG21 627 0.06 1.008 + 1802 opls_140 120 VAL HG22 627 0.06 1.008 + 1803 opls_140 120 VAL HG23 627 0.06 1.008 + 1804 opls_235 120 VAL C 628 0.5 12.011 + 1805 opls_236 120 VAL O 628 -0.5 15.9994 ; qtot 7 +; residue 121 GLN rtp GLN q 0.0 + 1806 opls_238 121 GLN N 629 -0.5 14.0067 + 1807 opls_241 121 GLN H 629 0.3 1.008 + 1808 opls_224B 121 GLN CA 630 0.14 12.011 + 1809 opls_140 121 GLN HA 630 0.06 1.008 + 1810 opls_136 121 GLN CB 631 -0.12 12.011 + 1811 opls_140 121 GLN HB1 631 0.06 1.008 + 1812 opls_140 121 GLN HB2 631 0.06 1.008 + 1813 opls_136 121 GLN CG 632 -0.12 12.011 + 1814 opls_140 121 GLN HG1 632 0.06 1.008 + 1815 opls_140 121 GLN HG2 632 0.06 1.008 + 1816 opls_235 121 GLN CD 633 0.5 12.011 + 1817 opls_236 121 GLN OE1 633 -0.5 15.9994 + 1818 opls_237 121 GLN NE2 634 -0.76 14.0067 + 1819 opls_240 121 GLN HE21 634 0.38 1.008 + 1820 opls_240 121 GLN HE22 634 0.38 1.008 + 1821 opls_235 121 GLN C 635 0.5 12.011 + 1822 opls_236 121 GLN O 635 -0.5 15.9994 ; qtot 7 +; residue 122 ALA rtp ALA q 0.0 + 1823 opls_238 122 ALA N 636 -0.5 14.0067 + 1824 opls_241 122 ALA H 636 0.3 1.008 + 1825 opls_224B 122 ALA CA 636 0.14 12.011 + 1826 opls_140 122 ALA HA 636 0.06 1.008 + 1827 opls_135 122 ALA CB 637 -0.18 12.011 + 1828 opls_140 122 ALA HB1 637 0.06 1.008 + 1829 opls_140 122 ALA HB2 637 0.06 1.008 + 1830 opls_140 122 ALA HB3 637 0.06 1.008 + 1831 opls_235 122 ALA C 638 0.5 12.011 + 1832 opls_236 122 ALA O 638 -0.5 15.9994 ; qtot 7 +; residue 123 TRP rtp TRP q 0.0 + 1833 opls_238 123 TRP N 639 -0.5 14.0067 + 1834 opls_241 123 TRP H 639 0.3 1.008 + 1835 opls_224B 123 TRP CA 639 0.14 12.011 + 1836 opls_140 123 TRP HA 639 0.06 1.008 + 1837 opls_136 123 TRP CB 640 -0.12 12.011 + 1838 opls_140 123 TRP HB1 640 0.06 1.008 + 1839 opls_140 123 TRP HB2 640 0.06 1.008 + 1840 opls_500 123 TRP CG 641 0.075 12.011 + 1841 opls_514 123 TRP CD1 642 -0.115 12.011 + 1842 opls_146 123 TRP HD1 642 0.115 1.008 + 1843 opls_501 123 TRP CD2 643 -0.055 12.011 + 1844 opls_503 123 TRP NE1 644 -0.57 14.0067 + 1845 opls_504 123 TRP HE1 644 0.42 1.008 + 1846 opls_502 123 TRP CE2 644 0.13 12.011 + 1847 opls_145 123 TRP CE3 645 -0.115 12.011 + 1848 opls_146 123 TRP HE3 645 0.115 1.008 + 1849 opls_145 123 TRP CZ2 646 -0.115 12.011 + 1850 opls_146 123 TRP HZ2 646 0.115 1.008 + 1851 opls_145 123 TRP CZ3 647 -0.115 12.011 + 1852 opls_146 123 TRP HZ3 647 0.115 1.008 + 1853 opls_145 123 TRP CH2 648 -0.115 12.011 + 1854 opls_146 123 TRP HH2 648 0.115 1.008 + 1855 opls_235 123 TRP C 649 0.5 12.011 + 1856 opls_236 123 TRP O 649 -0.5 15.9994 ; qtot 7 +; residue 124 ILE rtp ILE q 0.0 + 1857 opls_238 124 ILE N 650 -0.5 14.0067 + 1858 opls_241 124 ILE H 650 0.3 1.008 + 1859 opls_224B 124 ILE CA 650 0.14 12.011 + 1860 opls_140 124 ILE HA 650 0.06 1.008 + 1861 opls_137 124 ILE CB 651 -0.06 12.011 + 1862 opls_140 124 ILE HB 651 0.06 1.008 + 1863 opls_136 124 ILE CG1 652 -0.12 12.011 + 1864 opls_140 124 ILE HG11 652 0.06 1.008 + 1865 opls_140 124 ILE HG12 652 0.06 1.008 + 1866 opls_135 124 ILE CG2 653 -0.18 12.011 + 1867 opls_140 124 ILE HG21 653 0.06 1.008 + 1868 opls_140 124 ILE HG22 653 0.06 1.008 + 1869 opls_140 124 ILE HG23 653 0.06 1.008 + 1870 opls_135 124 ILE CD 654 -0.18 12.011 + 1871 opls_140 124 ILE HD1 654 0.06 1.008 + 1872 opls_140 124 ILE HD2 654 0.06 1.008 + 1873 opls_140 124 ILE HD3 654 0.06 1.008 + 1874 opls_235 124 ILE C 655 0.5 12.011 + 1875 opls_236 124 ILE O 655 -0.5 15.9994 ; qtot 7 +; residue 125 ARG rtp ARG q +1.0 + 1876 opls_238 125 ARG N 656 -0.5 14.0067 + 1877 opls_241 125 ARG H 656 0.3 1.008 + 1878 opls_224B 125 ARG CA 656 0.14 12.011 + 1879 opls_140 125 ARG HA 656 0.06 1.008 + 1880 opls_136 125 ARG CB 657 -0.12 12.011 + 1881 opls_140 125 ARG HB1 657 0.06 1.008 + 1882 opls_140 125 ARG HB2 657 0.06 1.008 + 1883 opls_308 125 ARG CG 658 -0.05 12.011 + 1884 opls_140 125 ARG HG1 658 0.06 1.008 + 1885 opls_140 125 ARG HG2 658 0.06 1.008 + 1886 opls_307 125 ARG CD 659 0.19 12.011 + 1887 opls_140 125 ARG HD1 659 0.06 1.008 + 1888 opls_140 125 ARG HD2 659 0.06 1.008 + 1889 opls_303 125 ARG NE 660 -0.7 14.0067 + 1890 opls_304 125 ARG HE 660 0.44 1.008 + 1891 opls_302 125 ARG CZ 660 0.64 12.011 + 1892 opls_300 125 ARG NH1 661 -0.8 14.0067 + 1893 opls_301 125 ARG HH11 661 0.46 1.008 + 1894 opls_301 125 ARG HH12 661 0.46 1.008 + 1895 opls_300 125 ARG NH2 662 -0.8 14.0067 + 1896 opls_301 125 ARG HH21 662 0.46 1.008 + 1897 opls_301 125 ARG HH22 662 0.46 1.008 + 1898 opls_235 125 ARG C 663 0.5 12.011 + 1899 opls_236 125 ARG O 663 -0.5 15.9994 ; qtot 8 +; residue 126 GLY rtp GLY q 0.0 + 1900 opls_238 126 GLY N 664 -0.5 14.0067 + 1901 opls_241 126 GLY H 664 0.3 1.008 + 1902 opls_223B 126 GLY CA 664 0.08 12.011 + 1903 opls_140 126 GLY HA1 664 0.06 1.008 + 1904 opls_140 126 GLY HA2 664 0.06 1.008 + 1905 opls_235 126 GLY C 665 0.5 12.011 + 1906 opls_236 126 GLY O 665 -0.5 15.9994 ; qtot 8 +; residue 127 CYS rtp CYS2 q 0.0 + 1907 opls_238 127 CYS N 666 -0.5 14.0067 + 1908 opls_241 127 CYS H 666 0.3 1.008 + 1909 opls_224B 127 CYS CA 666 0.14 12.011 + 1910 opls_140 127 CYS HA 666 0.06 1.008 + 1911 opls_214 127 CYS CB 667 0.0975 12.011 + 1912 opls_140 127 CYS HB1 667 0.06 1.008 + 1913 opls_140 127 CYS HB2 667 0.06 1.008 + 1914 opls_203 127 CYS SG 667 -0.2175 32.06 + 1915 opls_235 127 CYS C 668 0.5 12.011 + 1916 opls_236 127 CYS O 668 -0.5 15.9994 ; qtot 8 +; residue 128 ARG rtp ARG q +1.0 + 1917 opls_238 128 ARG N 669 -0.5 14.0067 + 1918 opls_241 128 ARG H 669 0.3 1.008 + 1919 opls_224B 128 ARG CA 669 0.14 12.011 + 1920 opls_140 128 ARG HA 669 0.06 1.008 + 1921 opls_136 128 ARG CB 670 -0.12 12.011 + 1922 opls_140 128 ARG HB1 670 0.06 1.008 + 1923 opls_140 128 ARG HB2 670 0.06 1.008 + 1924 opls_308 128 ARG CG 671 -0.05 12.011 + 1925 opls_140 128 ARG HG1 671 0.06 1.008 + 1926 opls_140 128 ARG HG2 671 0.06 1.008 + 1927 opls_307 128 ARG CD 672 0.19 12.011 + 1928 opls_140 128 ARG HD1 672 0.06 1.008 + 1929 opls_140 128 ARG HD2 672 0.06 1.008 + 1930 opls_303 128 ARG NE 673 -0.7 14.0067 + 1931 opls_304 128 ARG HE 673 0.44 1.008 + 1932 opls_302 128 ARG CZ 673 0.64 12.011 + 1933 opls_300 128 ARG NH1 674 -0.8 14.0067 + 1934 opls_301 128 ARG HH11 674 0.46 1.008 + 1935 opls_301 128 ARG HH12 674 0.46 1.008 + 1936 opls_300 128 ARG NH2 675 -0.8 14.0067 + 1937 opls_301 128 ARG HH21 675 0.46 1.008 + 1938 opls_301 128 ARG HH22 675 0.46 1.008 + 1939 opls_235 128 ARG C 676 0.5 12.011 + 1940 opls_236 128 ARG O 676 -0.5 15.9994 ; qtot 9 +; residue 129 LEU rtp LEU q -1.0 + 1941 opls_238 129 LEU N 677 -0.5 14.0067 + 1942 opls_241 129 LEU H 677 0.3 1.008 + 1943 opls_283 129 LEU CA 677 0.04 12.011 + 1944 opls_140 129 LEU HA 677 0.06 1.008 + 1945 opls_136 129 LEU CB 678 -0.12 12.011 + 1946 opls_140 129 LEU HB1 678 0.06 1.008 + 1947 opls_140 129 LEU HB2 678 0.06 1.008 + 1948 opls_137 129 LEU CG 679 -0.06 12.011 + 1949 opls_140 129 LEU HG 679 0.06 1.008 + 1950 opls_135 129 LEU CD1 680 -0.18 12.011 + 1951 opls_140 129 LEU HD11 680 0.06 1.008 + 1952 opls_140 129 LEU HD12 680 0.06 1.008 + 1953 opls_140 129 LEU HD13 680 0.06 1.008 + 1954 opls_135 129 LEU CD2 681 -0.18 12.011 + 1955 opls_140 129 LEU HD21 681 0.06 1.008 + 1956 opls_140 129 LEU HD22 681 0.06 1.008 + 1957 opls_140 129 LEU HD23 681 0.06 1.008 + 1958 opls_271 129 LEU C 682 0.7 12.011 + 1959 opls_272 129 LEU O1 682 -0.8 15.9994 + 1960 opls_272 129 LEU O2 682 -0.8 15.9994 ; qtot 8 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 23 1 + 7 8 1 + 7 9 1 + 7 10 1 + 10 11 1 + 10 12 1 + 10 13 1 + 13 14 1 + 13 15 1 + 13 16 1 + 16 17 1 + 16 18 1 + 16 19 1 + 19 20 1 + 19 21 1 + 19 22 1 + 23 24 1 + 23 25 1 + 25 26 1 + 25 27 1 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