USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 THR OG1 : rot 180:sc= 0.0293 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0.0104 (180deg=0.0104) USER MOD Single : A 20 MET CE :methyl -161:sc= -17.1! (180deg=-18.1!) USER MOD Single : A 23 ASN : amide:sc= -0.779 K(o=-0.78,f=-3.6!) USER MOD Single : A 24 GLN : amide:sc= -0.0173 K(o=-0.017,f=-0.7) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -0.272 (180deg=-1.09) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -14.962 5.005 -4.778 1.00 0.00 N ATOM 77 CA GLU A 6 -14.038 5.759 -5.601 1.00 0.00 C ATOM 78 C GLU A 6 -12.644 5.155 -5.503 1.00 0.00 C ATOM 79 O GLU A 6 -12.150 4.569 -6.464 1.00 0.00 O ATOM 80 CB GLU A 6 -14.029 7.217 -5.150 1.00 0.00 C ATOM 81 CG GLU A 6 -14.898 8.046 -6.091 1.00 0.00 C ATOM 82 CD GLU A 6 -14.954 9.498 -5.639 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.553 9.737 -4.568 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.397 10.343 -6.373 1.00 0.00 O ATOM 0 HA GLU A 6 -14.357 5.716 -6.642 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.403 7.295 -4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.009 7.601 -5.146 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.499 7.991 -7.104 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.906 7.631 -6.122 1.00 0.00 H new ATOM 91 N THR A 7 -12.010 5.299 -4.337 1.00 0.00 N ATOM 92 CA THR A 7 -10.680 4.765 -4.123 1.00 0.00 C ATOM 93 C THR A 7 -10.771 3.355 -3.559 1.00 0.00 C ATOM 94 O THR A 7 -10.866 2.387 -4.311 1.00 0.00 O ATOM 95 CB THR A 7 -9.914 5.680 -3.171 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.643 6.870 -2.975 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.550 6.011 -3.771 1.00 0.00 C ATOM 0 H THR A 7 -12.404 5.783 -3.531 1.00 0.00 H new ATOM 0 HA THR A 7 -10.146 4.719 -5.072 1.00 0.00 H new ATOM 0 HB THR A 7 -9.777 5.176 -2.214 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.152 7.457 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.003 6.664 -3.092 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.986 5.091 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.686 6.515 -4.728 1.00 0.00 H new ATOM 105 N PHE A 8 -10.743 3.239 -2.229 1.00 0.00 N ATOM 106 CA PHE A 8 -10.823 1.950 -1.574 1.00 0.00 C ATOM 107 C PHE A 8 -10.819 0.840 -2.615 1.00 0.00 C ATOM 108 O PHE A 8 -9.903 0.021 -2.648 1.00 0.00 O ATOM 109 CB PHE A 8 -12.090 1.890 -0.724 1.00 0.00 C ATOM 110 CG PHE A 8 -12.443 3.207 -0.075 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.558 4.363 -0.856 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.653 3.272 1.307 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.883 5.585 -0.255 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.978 4.494 1.909 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.093 5.650 1.128 1.00 0.00 C ATOM 0 H PHE A 8 -10.665 4.031 -1.591 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.958 1.814 -0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.923 1.567 -1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.962 1.135 0.051 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.396 4.312 -1.923 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.564 2.380 1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.972 6.477 -0.858 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.140 4.544 2.976 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.344 6.592 1.592 1.00 0.00 H new ATOM 125 N SER A 9 -11.846 0.814 -3.467 1.00 0.00 N ATOM 126 CA SER A 9 -11.953 -0.193 -4.503 1.00 0.00 C ATOM 127 C SER A 9 -10.564 -0.585 -4.989 1.00 0.00 C ATOM 128 O SER A 9 -10.181 -1.750 -4.904 1.00 0.00 O ATOM 129 CB SER A 9 -12.794 0.351 -5.655 1.00 0.00 C ATOM 130 OG SER A 9 -13.155 -0.708 -6.513 1.00 0.00 O ATOM 0 H SER A 9 -12.614 1.485 -3.452 1.00 0.00 H new ATOM 0 HA SER A 9 -12.440 -1.082 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.688 0.840 -5.268 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.231 1.104 -6.206 1.00 0.00 H new ATOM 0 HG SER A 9 -13.696 -0.360 -7.252 1.00 0.00 H new ATOM 136 N ASP A 10 -9.810 0.392 -5.498 1.00 0.00 N ATOM 137 CA ASP A 10 -8.471 0.145 -5.992 1.00 0.00 C ATOM 138 C ASP A 10 -7.462 0.351 -4.872 1.00 0.00 C ATOM 139 O ASP A 10 -6.479 -0.380 -4.778 1.00 0.00 O ATOM 140 CB ASP A 10 -8.181 1.082 -7.161 1.00 0.00 C ATOM 141 CG ASP A 10 -7.796 0.295 -8.406 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.667 -0.456 -8.895 1.00 0.00 O ATOM 143 OD2 ASP A 10 -6.637 0.460 -8.846 1.00 0.00 O ATOM 0 H ASP A 10 -10.114 1.363 -5.575 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.391 -0.885 -6.340 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.060 1.693 -7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.374 1.765 -6.894 1.00 0.00 H new ATOM 148 N LEU A 11 -7.708 1.350 -4.021 1.00 0.00 N ATOM 149 CA LEU A 11 -6.821 1.647 -2.913 1.00 0.00 C ATOM 150 C LEU A 11 -6.723 0.439 -1.993 1.00 0.00 C ATOM 151 O LEU A 11 -5.713 -0.261 -1.989 1.00 0.00 O ATOM 152 CB LEU A 11 -7.346 2.863 -2.155 1.00 0.00 C ATOM 153 CG LEU A 11 -6.309 3.982 -2.210 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.122 4.431 -3.656 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.789 5.161 -1.368 1.00 0.00 C ATOM 0 H LEU A 11 -8.520 1.964 -4.086 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.824 1.873 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.285 3.201 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.555 2.597 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.359 3.618 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.382 5.230 -3.696 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.780 3.589 -4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.071 4.796 -4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.049 5.961 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.738 5.526 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.923 4.840 -0.335 1.00 0.00 H new ATOM 167 N TRP A 12 -7.776 0.194 -1.210 1.00 0.00 N ATOM 168 CA TRP A 12 -7.799 -0.928 -0.294 1.00 0.00 C ATOM 169 C TRP A 12 -7.154 -2.143 -0.945 1.00 0.00 C ATOM 170 O TRP A 12 -6.143 -2.647 -0.460 1.00 0.00 O ATOM 171 CB TRP A 12 -9.242 -1.230 0.103 1.00 0.00 C ATOM 172 CG TRP A 12 -9.552 -1.029 1.552 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.542 -0.249 2.037 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.886 -1.601 2.719 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.536 -0.299 3.415 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.533 -1.119 3.889 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.802 -2.477 2.909 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.128 -1.485 5.176 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.388 -2.850 4.196 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.046 -2.357 5.329 1.00 0.00 C ATOM 0 H TRP A 12 -8.622 0.764 -1.199 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.232 -0.679 0.603 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.906 -0.597 -0.487 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.468 -2.263 -0.162 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.232 0.326 1.438 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.192 0.207 4.010 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.280 -2.869 2.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.645 -1.099 6.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.553 -3.525 4.314 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.719 -2.649 6.316 1.00 0.00 H new ATOM 191 N LYS A 13 -7.741 -2.612 -2.049 1.00 0.00 N ATOM 192 CA LYS A 13 -7.220 -3.763 -2.759 1.00 0.00 C ATOM 193 C LYS A 13 -5.731 -3.583 -3.017 1.00 0.00 C ATOM 194 O LYS A 13 -4.952 -4.519 -2.852 1.00 0.00 O ATOM 195 CB LYS A 13 -7.979 -3.935 -4.072 1.00 0.00 C ATOM 196 CG LYS A 13 -8.059 -5.418 -4.423 1.00 0.00 C ATOM 197 CD LYS A 13 -9.508 -5.886 -4.329 1.00 0.00 C ATOM 198 CE LYS A 13 -9.549 -7.311 -3.787 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.881 -7.636 -3.254 1.00 0.00 N ATOM 0 H LYS A 13 -8.579 -2.205 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.356 -4.659 -2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.982 -3.517 -3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.476 -3.388 -4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.676 -5.585 -5.430 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.434 -5.998 -3.744 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.074 -5.221 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.979 -5.846 -5.311 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.290 -8.013 -4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.802 -7.427 -3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.882 -8.611 -2.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.116 -6.980 -2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.589 -7.548 -4.011 1.00 0.00 H new ATOM 213 N LEU A 14 -5.336 -2.374 -3.422 1.00 0.00 N ATOM 214 CA LEU A 14 -3.945 -2.076 -3.700 1.00 0.00 C ATOM 215 C LEU A 14 -3.115 -2.264 -2.438 1.00 0.00 C ATOM 216 O LEU A 14 -2.062 -2.896 -2.473 1.00 0.00 O ATOM 217 CB LEU A 14 -3.825 -0.646 -4.218 1.00 0.00 C ATOM 218 CG LEU A 14 -4.060 -0.631 -5.726 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.765 -0.255 -6.440 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.511 -2.015 -6.185 1.00 0.00 C ATOM 0 H LEU A 14 -5.970 -1.587 -3.563 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.569 -2.757 -4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.552 -0.005 -3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.837 -0.246 -3.989 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.832 0.100 -5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.933 -0.244 -7.517 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.443 0.734 -6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.992 -0.985 -6.201 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.679 -2.004 -7.262 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.740 -2.747 -5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.437 -2.283 -5.676 1.00 0.00 H new ATOM 232 N LEU A 15 -3.592 -1.711 -1.320 1.00 0.00 N ATOM 233 CA LEU A 15 -2.894 -1.820 -0.055 1.00 0.00 C ATOM 234 C LEU A 15 -2.990 -3.246 0.468 1.00 0.00 C ATOM 235 O LEU A 15 -2.294 -3.612 1.413 1.00 0.00 O ATOM 236 CB LEU A 15 -3.498 -0.837 0.945 1.00 0.00 C ATOM 237 CG LEU A 15 -3.280 0.590 0.450 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.497 1.567 1.601 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.855 0.733 -0.078 1.00 0.00 C ATOM 0 H LEU A 15 -4.463 -1.183 -1.275 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.841 -1.576 -0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.563 -1.033 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.037 -0.968 1.924 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.987 0.809 -0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.341 2.586 1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.515 1.465 1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.790 1.349 2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.699 1.752 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.147 0.514 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.700 0.035 -0.901 1.00 0.00 H new ATOM 251 N LYS A 16 -3.855 -4.053 -0.151 1.00 0.00 N ATOM 252 CA LYS A 16 -4.035 -5.433 0.254 1.00 0.00 C ATOM 253 C LYS A 16 -2.878 -6.279 -0.257 1.00 0.00 C ATOM 254 O LYS A 16 -2.946 -7.506 -0.237 1.00 0.00 O ATOM 255 CB LYS A 16 -5.364 -5.952 -0.288 1.00 0.00 C ATOM 256 CG LYS A 16 -6.055 -6.794 0.781 1.00 0.00 C ATOM 257 CD LYS A 16 -7.462 -7.155 0.315 1.00 0.00 C ATOM 258 CE LYS A 16 -8.427 -7.069 1.494 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.682 -7.779 1.202 1.00 0.00 N ATOM 0 H LYS A 16 -4.439 -3.765 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.050 -5.496 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.002 -5.117 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.195 -6.549 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.480 -7.700 0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.102 -6.242 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.779 -6.478 -0.478 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.471 -8.162 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.961 -7.497 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.640 -6.024 1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.321 -7.705 2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.136 -7.353 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.478 -8.781 1.011 1.00 0.00 H new ATOM 273 N LYS A 17 -1.812 -5.619 -0.717 1.00 0.00 N ATOM 274 CA LYS A 17 -0.648 -6.313 -1.230 1.00 0.00 C ATOM 275 C LYS A 17 0.528 -5.352 -1.324 1.00 0.00 C ATOM 276 O LYS A 17 1.669 -5.737 -1.077 1.00 0.00 O ATOM 277 CB LYS A 17 -0.973 -6.905 -2.599 1.00 0.00 C ATOM 278 CG LYS A 17 0.227 -6.731 -3.525 1.00 0.00 C ATOM 279 CD LYS A 17 0.425 -5.249 -3.830 1.00 0.00 C ATOM 280 CE LYS A 17 0.573 -5.055 -5.337 1.00 0.00 C ATOM 281 NZ LYS A 17 1.971 -4.779 -5.698 1.00 0.00 N ATOM 0 H LYS A 17 -1.740 -4.602 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.375 -7.122 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.220 -7.962 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.848 -6.411 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.123 -7.140 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.069 -7.285 -4.450 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.424 -4.674 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.311 -4.876 -3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.229 -5.949 -5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.061 -4.231 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.045 -4.651 -6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.289 -3.913 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.569 -5.577 -5.405 1.00 0.00 H new ATOM 295 N TRP A 18 0.249 -4.097 -1.683 1.00 0.00 N ATOM 296 CA TRP A 18 1.286 -3.091 -1.805 1.00 0.00 C ATOM 297 C TRP A 18 1.755 -2.661 -0.423 1.00 0.00 C ATOM 298 O TRP A 18 2.954 -2.529 -0.185 1.00 0.00 O ATOM 299 CB TRP A 18 0.746 -1.899 -2.589 1.00 0.00 C ATOM 300 CG TRP A 18 1.752 -1.205 -3.452 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.728 -1.167 -4.802 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.935 -0.448 -3.053 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.807 -0.443 -5.263 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.586 0.025 -4.224 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.524 -0.112 -1.821 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.756 0.787 -4.177 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.698 0.653 -1.763 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.315 1.103 -2.936 1.00 0.00 C ATOM 0 H TRP A 18 -0.691 -3.761 -1.893 1.00 0.00 H new ATOM 0 HA TRP A 18 2.139 -3.506 -2.342 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.077 -2.239 -3.217 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.333 -1.177 -1.885 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.978 -1.632 -5.425 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.005 -0.274 -6.249 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.064 -0.449 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.223 1.128 -5.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.130 0.897 -0.804 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.219 1.692 -2.882 1.00 0.00 H new ATOM 319 N LYS A 19 0.806 -2.442 0.490 1.00 0.00 N ATOM 320 CA LYS A 19 1.127 -2.028 1.841 1.00 0.00 C ATOM 321 C LYS A 19 2.400 -2.720 2.306 1.00 0.00 C ATOM 322 O LYS A 19 3.273 -2.089 2.897 1.00 0.00 O ATOM 323 CB LYS A 19 -0.039 -2.364 2.766 1.00 0.00 C ATOM 324 CG LYS A 19 0.261 -1.848 4.170 1.00 0.00 C ATOM 325 CD LYS A 19 -0.506 -2.681 5.193 1.00 0.00 C ATOM 326 CE LYS A 19 -1.931 -2.150 5.316 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.893 -3.069 4.688 1.00 0.00 N ATOM 0 H LYS A 19 -0.192 -2.547 0.309 1.00 0.00 H new ATOM 0 HA LYS A 19 1.294 -0.951 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.957 -1.913 2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.200 -3.442 2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.331 -1.904 4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.024 -0.799 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.522 -3.727 4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.006 -2.639 6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.184 -2.017 6.368 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.999 -1.169 4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.855 -2.685 4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.663 -3.176 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.842 -3.997 5.155 1.00 0.00 H new ATOM 341 N MET A 20 2.505 -4.024 2.037 1.00 0.00 N ATOM 342 CA MET A 20 3.668 -4.793 2.431 1.00 0.00 C ATOM 343 C MET A 20 4.922 -3.940 2.299 1.00 0.00 C ATOM 344 O MET A 20 5.770 -3.935 3.189 1.00 0.00 O ATOM 345 CB MET A 20 3.771 -6.041 1.560 1.00 0.00 C ATOM 346 CG MET A 20 5.212 -6.215 1.088 1.00 0.00 C ATOM 347 SD MET A 20 5.380 -6.409 -0.704 1.00 0.00 S ATOM 348 CE MET A 20 4.479 -4.934 -1.240 1.00 0.00 C ATOM 0 H MET A 20 1.791 -4.563 1.546 1.00 0.00 H new ATOM 0 HA MET A 20 3.569 -5.099 3.473 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.453 -6.918 2.124 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.104 -5.955 0.702 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.795 -5.350 1.406 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.642 -7.088 1.580 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.183 -5.047 -2.283 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.590 -4.806 -0.622 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.120 -4.059 -1.138 1.00 0.00 H new ATOM 358 N ARG A 21 5.037 -3.215 1.184 1.00 0.00 N ATOM 359 CA ARG A 21 6.183 -2.364 0.939 1.00 0.00 C ATOM 360 C ARG A 21 5.894 -0.954 1.436 1.00 0.00 C ATOM 361 O ARG A 21 6.733 -0.340 2.091 1.00 0.00 O ATOM 362 CB ARG A 21 6.501 -2.356 -0.553 1.00 0.00 C ATOM 363 CG ARG A 21 7.239 -3.640 -0.923 1.00 0.00 C ATOM 364 CD ARG A 21 7.010 -3.951 -2.399 1.00 0.00 C ATOM 365 NE ARG A 21 6.994 -5.395 -2.635 1.00 0.00 N ATOM 366 CZ ARG A 21 6.422 -5.947 -3.714 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.833 -5.170 -4.632 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.438 -7.278 -3.874 1.00 0.00 N ATOM 0 H ARG A 21 4.341 -3.207 0.438 1.00 0.00 H new ATOM 0 HA ARG A 21 7.048 -2.749 1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.581 -2.273 -1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.112 -1.488 -0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.305 -3.529 -0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.884 -4.466 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.065 -3.516 -2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.796 -3.490 -2.998 1.00 0.00 H new ATOM 0 HE ARG A 21 7.437 -6.007 -1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.820 -4.157 -4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.398 -5.591 -5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.885 -7.870 -3.175 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.003 -7.698 -4.695 1.00 0.00 H new ATOM 382 N ARG A 22 4.701 -0.443 1.123 1.00 0.00 N ATOM 383 CA ARG A 22 4.308 0.889 1.537 1.00 0.00 C ATOM 384 C ARG A 22 4.227 0.954 3.055 1.00 0.00 C ATOM 385 O ARG A 22 3.633 1.877 3.608 1.00 0.00 O ATOM 386 CB ARG A 22 2.962 1.239 0.908 1.00 0.00 C ATOM 387 CG ARG A 22 2.593 2.677 1.265 1.00 0.00 C ATOM 388 CD ARG A 22 1.221 2.699 1.933 1.00 0.00 C ATOM 389 NE ARG A 22 1.195 1.828 3.108 1.00 0.00 N ATOM 390 CZ ARG A 22 0.332 1.999 4.119 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.557 3.000 4.079 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.358 1.168 5.170 1.00 0.00 N ATOM 0 H ARG A 22 3.994 -0.941 0.582 1.00 0.00 H new ATOM 0 HA ARG A 22 5.051 1.613 1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.013 1.123 -0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.192 0.555 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.342 3.101 1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.582 3.295 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.972 3.719 2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.461 2.378 1.221 1.00 0.00 H new ATOM 0 HE ARG A 22 1.862 1.058 3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.577 3.632 3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.214 3.130 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.035 0.405 5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.299 1.298 5.939 1.00 0.00 H new ATOM 406 N ASN A 23 4.825 -0.030 3.730 1.00 0.00 N ATOM 407 CA ASN A 23 4.817 -0.077 5.178 1.00 0.00 C ATOM 408 C ASN A 23 6.132 -0.651 5.686 1.00 0.00 C ATOM 409 O ASN A 23 6.241 -1.023 6.853 1.00 0.00 O ATOM 410 CB ASN A 23 3.639 -0.925 5.651 1.00 0.00 C ATOM 411 CG ASN A 23 2.874 -0.220 6.762 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.058 0.975 6.983 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.012 -0.962 7.460 1.00 0.00 N ATOM 0 H ASN A 23 5.320 -0.804 3.287 1.00 0.00 H new ATOM 0 HA ASN A 23 4.707 0.932 5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.970 -1.125 4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.000 -1.890 6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.471 -0.540 8.215 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.894 -1.951 7.239 1.00 0.00 H new ATOM 420 N GLN A 24 7.133 -0.722 4.806 1.00 0.00 N ATOM 421 CA GLN A 24 8.434 -1.249 5.169 1.00 0.00 C ATOM 422 C GLN A 24 9.435 -0.963 4.059 1.00 0.00 C ATOM 423 O GLN A 24 9.964 0.142 3.966 1.00 0.00 O ATOM 424 CB GLN A 24 8.319 -2.750 5.421 1.00 0.00 C ATOM 425 CG GLN A 24 7.747 -2.990 6.815 1.00 0.00 C ATOM 426 CD GLN A 24 8.367 -4.226 7.450 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.801 -5.137 6.748 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.407 -4.257 8.785 1.00 0.00 N ATOM 0 H GLN A 24 7.059 -0.418 3.835 1.00 0.00 H new ATOM 0 HA GLN A 24 8.786 -0.766 6.080 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.676 -3.208 4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.298 -3.220 5.332 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.934 -2.120 7.444 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.666 -3.112 6.753 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.034 -3.476 9.325 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.811 -5.062 9.265 1.00 0.00 H new ATOM 437 N PHE A 25 9.694 -1.964 3.214 1.00 0.00 N ATOM 438 CA PHE A 25 10.629 -1.813 2.116 1.00 0.00 C ATOM 439 C PHE A 25 10.553 -0.397 1.564 1.00 0.00 C ATOM 440 O PHE A 25 11.573 0.186 1.202 1.00 0.00 O ATOM 441 CB PHE A 25 10.305 -2.835 1.030 1.00 0.00 C ATOM 442 CG PHE A 25 10.864 -2.473 -0.325 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.424 -1.314 -0.976 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.821 -3.296 -0.931 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.940 -0.979 -2.233 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.337 -2.960 -2.188 1.00 0.00 C ATOM 447 CZ PHE A 25 11.897 -1.802 -2.839 1.00 0.00 C ATOM 0 H PHE A 25 9.264 -2.887 3.276 1.00 0.00 H new ATOM 0 HA PHE A 25 11.644 -1.988 2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.698 -3.807 1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.223 -2.939 0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.687 -0.679 -0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.161 -4.190 -0.429 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.600 -0.086 -2.736 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.075 -3.595 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.296 -1.543 -3.809 1.00 0.00 H new ATOM 457 N TRP A 26 9.340 0.158 1.500 1.00 0.00 N ATOM 458 CA TRP A 26 9.143 1.502 0.995 1.00 0.00 C ATOM 459 C TRP A 26 10.095 2.463 1.693 1.00 0.00 C ATOM 460 O TRP A 26 10.698 3.320 1.051 1.00 0.00 O ATOM 461 CB TRP A 26 7.693 1.920 1.217 1.00 0.00 C ATOM 462 CG TRP A 26 7.394 2.457 2.580 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.790 1.769 3.574 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.671 3.783 3.124 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.675 2.574 4.688 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.203 3.829 4.465 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.269 4.952 2.621 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.322 4.970 5.263 1.00 0.00 C ATOM 469 CZ3 TRP A 26 8.394 6.102 3.414 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.922 6.115 4.732 1.00 0.00 C ATOM 0 H TRP A 26 8.483 -0.311 1.794 1.00 0.00 H new ATOM 0 HA TRP A 26 9.355 1.527 -0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.432 2.678 0.478 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.050 1.060 1.032 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.450 0.746 3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.252 2.278 5.568 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.639 4.965 1.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.954 4.967 6.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.859 6.986 3.004 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.021 7.005 5.335 1.00 0.00 H new ATOM 481 N VAL A 27 10.228 2.318 3.014 1.00 0.00 N ATOM 482 CA VAL A 27 11.103 3.171 3.793 1.00 0.00 C ATOM 483 C VAL A 27 12.396 3.416 3.029 1.00 0.00 C ATOM 484 O VAL A 27 12.868 4.547 2.950 1.00 0.00 O ATOM 485 CB VAL A 27 11.386 2.513 5.140 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.074 2.051 5.767 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.303 1.310 4.935 1.00 0.00 C ATOM 0 H VAL A 27 9.735 1.612 3.560 1.00 0.00 H new ATOM 0 HA VAL A 27 10.620 4.132 3.968 1.00 0.00 H new ATOM 0 HB VAL A 27 11.871 3.232 5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.276 1.581 6.729 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.418 2.909 5.913 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.589 1.332 5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.506 0.839 5.897 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.818 0.591 4.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.241 1.639 4.487 1.00 0.00 H new ATOM 497 N LYS A 28 12.969 2.350 2.464 1.00 0.00 N ATOM 498 CA LYS A 28 14.203 2.456 1.711 1.00 0.00 C ATOM 499 C LYS A 28 13.989 3.339 0.489 1.00 0.00 C ATOM 500 O LYS A 28 14.870 4.111 0.117 1.00 0.00 O ATOM 501 CB LYS A 28 14.666 1.063 1.296 1.00 0.00 C ATOM 502 CG LYS A 28 15.296 0.359 2.494 1.00 0.00 C ATOM 503 CD LYS A 28 14.378 -0.765 2.966 1.00 0.00 C ATOM 504 CE LYS A 28 15.212 -1.864 3.618 1.00 0.00 C ATOM 505 NZ LYS A 28 16.141 -2.466 2.649 1.00 0.00 N ATOM 0 H LYS A 28 12.590 1.405 2.519 1.00 0.00 H new ATOM 0 HA LYS A 28 14.974 2.911 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.822 0.484 0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.388 1.135 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.271 -0.044 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.461 1.071 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.648 -0.378 3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.819 -1.170 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.773 -1.451 4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.554 -2.633 4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.030 -3.500 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.932 -2.104 1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.118 -2.221 2.906 1.00 0.00 H new ATOM 519 N VAL A 29 12.814 3.224 -0.134 1.00 0.00 N ATOM 520 CA VAL A 29 12.490 4.009 -1.308 1.00 0.00 C ATOM 521 C VAL A 29 12.867 5.465 -1.073 1.00 0.00 C ATOM 522 O VAL A 29 12.965 6.243 -2.019 1.00 0.00 O ATOM 523 CB VAL A 29 11.001 3.878 -1.611 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.640 4.781 -2.788 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.680 2.429 -1.965 1.00 0.00 C ATOM 0 H VAL A 29 12.073 2.589 0.164 1.00 0.00 H new ATOM 0 HA VAL A 29 13.055 3.641 -2.165 1.00 0.00 H new ATOM 0 HB VAL A 29 10.424 4.175 -0.735 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.576 4.688 -3.005 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.870 5.816 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.216 4.484 -3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.616 2.335 -2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.256 2.132 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.938 1.784 -1.125 1.00 0.00 H new ATOM 535 N GLN A 30 13.080 5.832 0.193 1.00 0.00 N ATOM 536 CA GLN A 30 13.444 7.190 0.544 1.00 0.00 C ATOM 537 C GLN A 30 14.955 7.297 0.697 1.00 0.00 C ATOM 538 O GLN A 30 15.558 8.273 0.257 1.00 0.00 O ATOM 539 CB GLN A 30 12.740 7.585 1.839 1.00 0.00 C ATOM 540 CG GLN A 30 13.698 7.410 3.014 1.00 0.00 C ATOM 541 CD GLN A 30 12.973 7.599 4.338 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.780 7.896 4.358 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.697 7.427 5.447 1.00 0.00 N ATOM 0 H GLN A 30 13.004 5.198 0.989 1.00 0.00 H new ATOM 0 HA GLN A 30 13.131 7.871 -0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.404 8.620 1.781 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.852 6.969 1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.146 6.417 2.979 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.513 8.130 2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.684 7.181 5.378 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.262 7.542 6.363 1.00 0.00 H new