USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 TYR OH : rot 30:sc= -0.101 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -175:sc= 0 (180deg=-0.0235) USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 6.932 9.027 0.284 1.00 1.00 N ATOM 63 CA TYR A 4 6.511 10.273 -0.355 1.00 1.00 C ATOM 64 C TYR A 4 6.577 10.134 -1.886 1.00 1.00 C ATOM 65 O TYR A 4 5.740 10.684 -2.602 1.00 1.00 O ATOM 66 CB TYR A 4 7.407 11.445 0.194 1.00 1.00 C ATOM 67 CG TYR A 4 7.719 12.492 -0.881 1.00 1.00 C ATOM 68 CD1 TYR A 4 8.803 12.283 -1.751 1.00 1.00 C ATOM 69 CD2 TYR A 4 6.936 13.651 -1.009 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.099 13.227 -2.741 1.00 1.00 C ATOM 71 CE2 TYR A 4 7.235 14.592 -2.002 1.00 1.00 C ATOM 72 CZ TYR A 4 8.316 14.379 -2.866 1.00 1.00 C ATOM 73 OH TYR A 4 8.607 15.309 -3.845 1.00 1.00 O ATOM 0 HA TYR A 4 5.473 10.501 -0.114 1.00 1.00 H new ATOM 0 HB2 TYR A 4 6.900 11.926 1.030 1.00 1.00 H new ATOM 0 HB3 TYR A 4 8.340 11.035 0.581 1.00 1.00 H new ATOM 0 HD1 TYR A 4 9.408 11.393 -1.655 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.103 13.816 -0.342 1.00 1.00 H new ATOM 0 HE1 TYR A 4 9.932 13.066 -3.409 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.632 15.482 -2.101 1.00 1.00 H new ATOM 0 HH TYR A 4 9.012 14.858 -4.615 1.00 1.00 H new ATOM 83 N THR A 5 7.584 9.420 -2.378 1.00 1.00 N ATOM 84 CA THR A 5 7.756 9.246 -3.820 1.00 1.00 C ATOM 85 C THR A 5 6.549 8.544 -4.452 1.00 1.00 C ATOM 86 O THR A 5 6.011 9.011 -5.455 1.00 1.00 O ATOM 87 CB THR A 5 9.038 8.429 -4.081 1.00 1.00 C ATOM 88 OG1 THR A 5 10.117 9.024 -3.376 1.00 1.00 O ATOM 89 CG2 THR A 5 9.370 8.405 -5.580 1.00 1.00 C ATOM 0 H THR A 5 8.289 8.955 -1.807 1.00 1.00 H new ATOM 0 HA THR A 5 7.840 10.231 -4.279 1.00 1.00 H new ATOM 0 HB THR A 5 8.879 7.406 -3.741 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.935 8.509 -3.536 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.278 7.824 -5.742 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.545 7.950 -6.128 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.523 9.424 -5.935 1.00 1.00 H new ATOM 97 N ILE A 6 6.127 7.420 -3.871 1.00 1.00 N ATOM 98 CA ILE A 6 4.983 6.673 -4.408 1.00 1.00 C ATOM 99 C ILE A 6 3.710 7.502 -4.282 1.00 1.00 C ATOM 100 O ILE A 6 2.896 7.554 -5.204 1.00 1.00 O ATOM 101 CB ILE A 6 4.819 5.308 -3.678 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.169 4.477 -3.743 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.661 4.502 -4.336 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.907 4.530 -2.399 1.00 1.00 C ATOM 0 H ILE A 6 6.552 7.009 -3.040 1.00 1.00 H new ATOM 0 HA ILE A 6 5.168 6.471 -5.463 1.00 1.00 H new ATOM 0 HB ILE A 6 4.580 5.493 -2.631 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.951 3.441 -4.003 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.809 4.875 -4.530 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.546 3.546 -3.825 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.733 5.069 -4.258 1.00 1.00 H new ATOM 0 HG23 ILE A 6 3.891 4.326 -5.387 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.829 3.953 -2.467 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.144 5.566 -2.154 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.273 4.109 -1.619 1.00 1.00 H new ATOM 116 N LYS A 7 3.544 8.141 -3.129 1.00 1.00 N ATOM 117 CA LYS A 7 2.364 8.962 -2.878 1.00 1.00 C ATOM 118 C LYS A 7 2.254 10.092 -3.897 1.00 1.00 C ATOM 119 O LYS A 7 1.204 10.285 -4.509 1.00 1.00 O ATOM 120 CB LYS A 7 2.460 9.538 -1.447 1.00 1.00 C ATOM 121 CG LYS A 7 1.262 10.463 -1.134 1.00 1.00 C ATOM 122 CD LYS A 7 1.305 10.898 0.338 1.00 1.00 C ATOM 123 CE LYS A 7 0.111 11.811 0.646 1.00 1.00 C ATOM 124 NZ LYS A 7 0.145 12.198 2.084 1.00 1.00 N ATOM 0 H LYS A 7 4.208 8.107 -2.356 1.00 1.00 H new ATOM 0 HA LYS A 7 1.470 8.346 -2.974 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.491 8.722 -0.725 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.391 10.095 -1.338 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.290 11.339 -1.782 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.327 9.943 -1.341 1.00 1.00 H new ATOM 0 HD2 LYS A 7 1.281 10.022 0.986 1.00 1.00 H new ATOM 0 HD3 LYS A 7 2.238 11.422 0.545 1.00 1.00 H new ATOM 0 HE2 LYS A 7 0.147 12.701 0.017 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -0.823 11.297 0.418 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.663 12.817 2.296 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 0.091 11.344 2.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.031 12.704 2.287 1.00 1.00 H new ATOM 138 N LEU A 8 3.338 10.839 -4.068 1.00 1.00 N ATOM 139 CA LEU A 8 3.347 11.954 -5.010 1.00 1.00 C ATOM 140 C LEU A 8 3.196 11.428 -6.426 1.00 1.00 C ATOM 141 O LEU A 8 2.467 11.982 -7.240 1.00 1.00 O ATOM 142 CB LEU A 8 4.654 12.771 -4.863 1.00 1.00 C ATOM 143 CG LEU A 8 4.512 14.184 -5.519 1.00 1.00 C ATOM 144 CD1 LEU A 8 3.493 15.089 -4.742 1.00 1.00 C ATOM 145 CD2 LEU A 8 5.891 14.866 -5.559 1.00 1.00 C ATOM 0 H LEU A 8 4.217 10.695 -3.571 1.00 1.00 H new ATOM 0 HA LEU A 8 2.509 12.615 -4.792 1.00 1.00 H new ATOM 0 HB2 LEU A 8 4.901 12.880 -3.807 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.478 12.231 -5.329 1.00 1.00 H new ATOM 0 HG LEU A 8 4.128 14.051 -6.530 1.00 1.00 H new ATOM 0 HD11 LEU A 8 3.424 16.061 -5.230 1.00 1.00 H new ATOM 0 HD12 LEU A 8 2.512 14.614 -4.740 1.00 1.00 H new ATOM 0 HD13 LEU A 8 3.834 15.222 -3.715 1.00 1.00 H new ATOM 0 HD21 LEU A 8 5.797 15.851 -6.016 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.274 14.972 -4.544 1.00 1.00 H new ATOM 0 HD23 LEU A 8 6.580 14.259 -6.146 1.00 1.00 H new ATOM 157 N ALA A 9 3.896 10.340 -6.714 1.00 1.00 N ATOM 158 CA ALA A 9 3.835 9.739 -8.041 1.00 1.00 C ATOM 159 C ALA A 9 2.380 9.434 -8.411 1.00 1.00 C ATOM 160 O ALA A 9 1.966 9.616 -9.554 1.00 1.00 O ATOM 161 CB ALA A 9 4.661 8.448 -8.082 1.00 1.00 C ATOM 0 H ALA A 9 4.507 9.858 -6.055 1.00 1.00 H new ATOM 0 HA ALA A 9 4.249 10.445 -8.761 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.605 8.012 -9.079 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.700 8.673 -7.842 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.266 7.740 -7.354 1.00 1.00 H new ATOM 167 N LYS A 10 1.613 8.989 -7.416 1.00 1.00 N ATOM 168 CA LYS A 10 0.194 8.681 -7.605 1.00 1.00 C ATOM 169 C LYS A 10 -0.574 9.973 -7.903 1.00 1.00 C ATOM 170 O LYS A 10 -1.412 10.016 -8.803 1.00 1.00 O ATOM 171 CB LYS A 10 -0.347 7.982 -6.322 1.00 1.00 C ATOM 172 CG LYS A 10 -1.657 7.165 -6.605 1.00 1.00 C ATOM 173 CD LYS A 10 -1.346 5.729 -7.151 1.00 1.00 C ATOM 174 CE LYS A 10 -0.877 4.764 -6.028 1.00 1.00 C ATOM 175 NZ LYS A 10 -0.955 3.365 -6.534 1.00 1.00 N ATOM 0 H LYS A 10 1.952 8.833 -6.467 1.00 1.00 H new ATOM 0 HA LYS A 10 0.059 8.006 -8.451 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.417 7.315 -5.923 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.546 8.732 -5.557 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.240 7.086 -5.688 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -2.271 7.703 -7.328 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -2.238 5.322 -7.628 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.575 5.793 -7.919 1.00 1.00 H new ATOM 0 HE2 LYS A 10 0.144 5.001 -5.729 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.503 4.881 -5.144 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -0.643 2.709 -5.790 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.936 3.146 -6.800 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -0.340 3.262 -7.366 1.00 1.00 H new ATOM 189 N PHE A 11 -0.258 11.031 -7.150 1.00 1.00 N ATOM 190 CA PHE A 11 -0.897 12.334 -7.344 1.00 1.00 C ATOM 191 C PHE A 11 -0.613 12.821 -8.761 1.00 1.00 C ATOM 192 O PHE A 11 -1.515 13.222 -9.493 1.00 1.00 O ATOM 193 CB PHE A 11 -0.329 13.323 -6.313 1.00 1.00 C ATOM 194 CG PHE A 11 -0.962 14.706 -6.453 1.00 1.00 C ATOM 195 CD1 PHE A 11 -2.321 14.882 -6.145 1.00 1.00 C ATOM 196 CD2 PHE A 11 -0.195 15.820 -6.871 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.910 16.148 -6.252 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.789 17.082 -6.972 1.00 1.00 C ATOM 199 CZ PHE A 11 -2.144 17.246 -6.663 1.00 1.00 C ATOM 0 H PHE A 11 0.435 11.010 -6.402 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.975 12.255 -7.207 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -0.505 12.942 -5.307 1.00 1.00 H new ATOM 0 HB3 PHE A 11 0.751 13.402 -6.440 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.914 14.038 -5.825 1.00 1.00 H new ATOM 0 HD2 PHE A 11 0.850 15.695 -7.112 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.956 16.278 -6.017 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -0.201 17.931 -7.289 1.00 1.00 H new ATOM 0 HZ PHE A 11 -2.600 18.222 -6.742 1.00 1.00 H new ATOM 209 N LEU A 12 0.655 12.744 -9.131 1.00 1.00 N ATOM 210 CA LEU A 12 1.099 13.138 -10.469 1.00 1.00 C ATOM 211 C LEU A 12 0.499 12.193 -11.508 1.00 1.00 C ATOM 212 O LEU A 12 0.111 12.617 -12.589 1.00 1.00 O ATOM 213 CB LEU A 12 2.637 13.068 -10.546 1.00 1.00 C ATOM 214 CG LEU A 12 3.297 14.093 -9.578 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.814 13.819 -9.501 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.061 15.558 -10.043 1.00 1.00 C ATOM 0 H LEU A 12 1.403 12.411 -8.523 1.00 1.00 H new ATOM 0 HA LEU A 12 0.770 14.157 -10.670 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.971 12.061 -10.296 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.962 13.267 -11.567 1.00 1.00 H new ATOM 0 HG LEU A 12 2.838 13.973 -8.597 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.279 14.535 -8.824 1.00 1.00 H new ATOM 0 HD12 LEU A 12 4.983 12.808 -9.131 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.253 13.920 -10.494 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.537 16.243 -9.342 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.490 15.698 -11.035 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.991 15.760 -10.079 1.00 1.00 H new ATOM 228 N GLY A 13 0.452 10.907 -11.172 1.00 1.00 N ATOM 229 CA GLY A 13 -0.077 9.896 -12.085 1.00 1.00 C ATOM 230 C GLY A 13 -1.546 10.140 -12.401 1.00 1.00 C ATOM 231 O GLY A 13 -2.063 9.673 -13.414 1.00 1.00 O ATOM 0 H GLY A 13 0.773 10.540 -10.276 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.500 9.902 -13.009 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.041 8.907 -11.642 1.00 1.00 H new ATOM 235 N GLY A 14 -2.230 10.876 -11.533 1.00 1.00 N ATOM 236 CA GLY A 14 -3.641 11.196 -11.763 1.00 1.00 C ATOM 237 C GLY A 14 -3.722 12.362 -12.743 1.00 1.00 C ATOM 238 O GLY A 14 -4.531 12.371 -13.670 1.00 1.00 O ATOM 0 H GLY A 14 -1.840 11.260 -10.672 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -4.165 10.328 -12.163 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -4.128 11.457 -10.823 1.00 1.00 H new ATOM 242 N ILE A 15 -2.853 13.344 -12.506 1.00 1.00 N ATOM 243 CA ILE A 15 -2.760 14.552 -13.324 1.00 1.00 C ATOM 244 C ILE A 15 -2.138 14.258 -14.684 1.00 1.00 C ATOM 245 O ILE A 15 -2.550 14.828 -15.692 1.00 1.00 O ATOM 246 CB ILE A 15 -1.916 15.613 -12.575 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.550 15.897 -11.182 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.847 16.930 -13.392 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.576 16.702 -10.318 1.00 1.00 C ATOM 0 H ILE A 15 -2.188 13.323 -11.733 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.768 14.931 -13.495 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.905 15.227 -12.447 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.483 16.448 -11.303 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.797 14.958 -10.687 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.250 17.664 -12.850 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.388 16.733 -14.361 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -2.854 17.320 -13.540 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.028 16.896 -9.345 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.655 16.135 -10.184 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.351 17.649 -10.809 1.00 1.00 H new ATOM 261 N VAL A 16 -1.111 13.400 -14.717 1.00 1.00 N ATOM 262 CA VAL A 16 -0.430 13.108 -15.981 1.00 1.00 C ATOM 263 C VAL A 16 -1.458 12.663 -17.030 1.00 1.00 C ATOM 264 O VAL A 16 -1.443 13.114 -18.176 1.00 1.00 O ATOM 265 CB VAL A 16 0.695 12.038 -15.757 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.125 10.601 -15.733 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.760 12.135 -16.872 1.00 1.00 C ATOM 0 H VAL A 16 -0.741 12.907 -13.904 1.00 1.00 H new ATOM 0 HA VAL A 16 0.056 14.008 -16.356 1.00 1.00 H new ATOM 0 HB VAL A 16 1.148 12.249 -14.788 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.936 9.890 -15.576 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.599 10.510 -14.923 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.365 10.388 -16.683 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.534 11.386 -16.702 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.291 11.959 -17.840 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.208 13.129 -16.862 1.00 1.00 H new ATOM 277 N ARG A 17 -2.369 11.810 -16.586 1.00 1.00 N ATOM 278 CA ARG A 17 -3.450 11.315 -17.421 1.00 1.00 C ATOM 279 C ARG A 17 -4.386 12.469 -17.786 1.00 1.00 C ATOM 280 O ARG A 17 -4.898 12.531 -18.904 1.00 1.00 O ATOM 281 CB ARG A 17 -4.203 10.222 -16.637 1.00 1.00 C ATOM 282 CG ARG A 17 -5.441 9.679 -17.395 1.00 1.00 C ATOM 283 CD ARG A 17 -5.054 9.020 -18.735 1.00 1.00 C ATOM 284 NE ARG A 17 -6.193 8.241 -19.244 1.00 1.00 N ATOM 285 CZ ARG A 17 -7.227 8.816 -19.871 1.00 1.00 C ATOM 286 NH1 ARG A 17 -7.240 10.108 -20.074 1.00 1.00 N ATOM 287 NH2 ARG A 17 -8.224 8.083 -20.285 1.00 1.00 N ATOM 0 H ARG A 17 -2.378 11.442 -15.635 1.00 1.00 H new ATOM 0 HA ARG A 17 -3.060 10.892 -18.347 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.521 9.398 -16.428 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.520 10.625 -15.675 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -5.959 8.952 -16.770 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.139 10.495 -17.580 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -4.769 9.783 -19.459 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -4.189 8.372 -18.597 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.195 7.229 -19.115 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -6.460 10.682 -19.754 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -8.030 10.541 -20.552 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.214 7.075 -20.131 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -9.013 8.518 -20.763 1.00 1.00 H new ATOM 301 N ALA A 18 -4.627 13.366 -16.825 1.00 1.00 N ATOM 302 CA ALA A 18 -5.529 14.494 -17.050 1.00 1.00 C ATOM 303 C ALA A 18 -5.030 15.389 -18.183 1.00 1.00 C ATOM 304 O ALA A 18 -5.816 15.846 -19.008 1.00 1.00 O ATOM 305 CB ALA A 18 -5.681 15.320 -15.758 1.00 1.00 C ATOM 0 H ALA A 18 -4.213 13.332 -15.893 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.500 14.092 -17.338 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.355 16.157 -15.939 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.089 14.689 -14.969 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.706 15.699 -15.452 1.00 1.00 H new ATOM 311 N MET A 19 -3.722 15.639 -18.211 1.00 1.00 N ATOM 312 CA MET A 19 -3.128 16.487 -19.233 1.00 1.00 C ATOM 313 C MET A 19 -3.341 15.889 -20.619 1.00 1.00 C ATOM 314 O MET A 19 -3.777 16.567 -21.545 1.00 1.00 O ATOM 315 CB MET A 19 -1.615 16.604 -18.948 1.00 1.00 C ATOM 316 CG MET A 19 -1.324 17.596 -17.787 1.00 1.00 C ATOM 317 SD MET A 19 0.432 18.063 -17.787 1.00 1.00 S ATOM 318 CE MET A 19 1.122 16.579 -17.019 1.00 1.00 C ATOM 0 H MET A 19 -3.056 15.264 -17.535 1.00 1.00 H new ATOM 0 HA MET A 19 -3.600 17.469 -19.209 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.215 15.622 -18.696 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.100 16.937 -19.849 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.945 18.486 -17.895 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.586 17.138 -16.833 1.00 1.00 H new ATOM 0 HE1 MET A 19 2.190 16.718 -16.853 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.627 16.399 -16.065 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.965 15.723 -17.676 1.00 1.00 H new ATOM 328 N LEU A 20 -3.035 14.614 -20.748 1.00 1.00 N ATOM 329 CA LEU A 20 -3.206 13.921 -22.025 1.00 1.00 C ATOM 330 C LEU A 20 -4.679 13.965 -22.411 1.00 1.00 C ATOM 331 O LEU A 20 -5.036 14.163 -23.571 1.00 1.00 O ATOM 332 CB LEU A 20 -2.763 12.455 -21.890 1.00 1.00 C ATOM 333 CG LEU A 20 -1.233 12.333 -21.666 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.883 10.856 -21.386 1.00 1.00 C ATOM 335 CD2 LEU A 20 -0.438 12.841 -22.904 1.00 1.00 C ATOM 0 H LEU A 20 -2.668 14.033 -19.994 1.00 1.00 H new ATOM 0 HA LEU A 20 -2.599 14.408 -22.789 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.290 11.991 -21.056 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.043 11.906 -22.789 1.00 1.00 H new ATOM 0 HG LEU A 20 -0.953 12.953 -20.814 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.191 10.760 -21.227 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.413 10.519 -20.495 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.180 10.244 -22.238 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.631 12.742 -22.715 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -0.709 12.249 -23.778 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -0.679 13.888 -23.087 1.00 1.00 H new ATOM 347 N GLY A 21 -5.515 13.786 -21.407 1.00 1.00 N ATOM 348 CA GLY A 21 -6.962 13.813 -21.600 1.00 1.00 C ATOM 349 C GLY A 21 -7.417 15.220 -21.970 1.00 1.00 C ATOM 350 O GLY A 21 -8.449 15.401 -22.617 1.00 1.00 O ATOM 0 H GLY A 21 -5.221 13.619 -20.444 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.245 13.113 -22.386 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.464 13.488 -20.689 1.00 1.00 H new