USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.1) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 88:sc= 0.00144 USER MOD Single : A 186 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.078 5.592 -4.802 1.00 0.00 N ATOM 2 CA LYS A 1 -22.010 4.575 -4.537 1.00 0.00 C ATOM 3 C LYS A 1 -22.369 3.722 -3.309 1.00 0.00 C ATOM 4 O LYS A 1 -23.341 3.992 -2.625 1.00 0.00 O ATOM 5 CB LYS A 1 -20.723 5.376 -4.283 1.00 0.00 C ATOM 6 CG LYS A 1 -19.622 4.923 -5.252 1.00 0.00 C ATOM 7 CD LYS A 1 -18.547 4.136 -4.493 1.00 0.00 C ATOM 8 CE LYS A 1 -17.794 3.221 -5.467 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.547 2.813 -4.757 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.819 6.159 -5.635 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.981 5.108 -4.980 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.176 6.216 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.894 3.888 -5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.916 6.441 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.394 5.234 -3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -20.051 4.303 -6.039 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.175 5.790 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.851 4.823 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.007 3.543 -3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.396 2.352 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.563 3.743 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.055 2.083 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.926 3.639 -4.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.790 2.432 -3.820 1.00 0.00 H new ATOM 22 N LYS A 2 -21.592 2.700 -3.028 1.00 0.00 N ATOM 23 CA LYS A 2 -21.880 1.819 -1.847 1.00 0.00 C ATOM 24 C LYS A 2 -20.612 1.599 -0.997 1.00 0.00 C ATOM 25 O LYS A 2 -20.417 0.535 -0.433 1.00 0.00 O ATOM 26 CB LYS A 2 -22.379 0.501 -2.453 1.00 0.00 C ATOM 27 CG LYS A 2 -23.818 0.237 -2.001 1.00 0.00 C ATOM 28 CD LYS A 2 -24.101 -1.270 -2.030 1.00 0.00 C ATOM 29 CE LYS A 2 -23.866 -1.874 -0.638 1.00 0.00 C ATOM 30 NZ LYS A 2 -25.164 -1.740 0.090 1.00 0.00 N ATOM 0 H LYS A 2 -20.768 2.437 -3.568 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.615 2.262 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.332 0.549 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.734 -0.321 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.970 0.626 -0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.516 0.761 -2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -25.129 -1.450 -2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.454 -1.756 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.565 -2.919 -0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -23.068 -1.349 -0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.067 -2.135 1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.424 -0.735 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -25.906 -2.257 -0.424 1.00 0.00 H new ATOM 44 N GLY A 171 -19.755 2.592 -0.898 1.00 0.00 N ATOM 45 CA GLY A 171 -18.507 2.451 -0.091 1.00 0.00 C ATOM 46 C GLY A 171 -17.312 2.154 -1.006 1.00 0.00 C ATOM 47 O GLY A 171 -17.452 2.005 -2.210 1.00 0.00 O ATOM 0 H GLY A 171 -19.872 3.500 -1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -18.324 3.367 0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.625 1.648 0.637 1.00 0.00 H new ATOM 51 N PHE A 172 -16.137 2.068 -0.435 1.00 0.00 N ATOM 52 CA PHE A 172 -14.908 1.780 -1.241 1.00 0.00 C ATOM 53 C PHE A 172 -14.244 0.489 -0.730 1.00 0.00 C ATOM 54 O PHE A 172 -13.289 0.543 0.026 1.00 0.00 O ATOM 55 CB PHE A 172 -13.998 3.001 -1.039 1.00 0.00 C ATOM 56 CG PHE A 172 -14.356 4.085 -2.033 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.496 4.876 -1.830 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.547 4.304 -3.155 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.824 5.880 -2.747 1.00 0.00 C ATOM 60 CE2 PHE A 172 -13.878 5.308 -4.073 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.015 6.097 -3.869 1.00 0.00 C ATOM 0 H PHE A 172 -15.974 2.186 0.565 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.122 1.623 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -14.104 3.379 -0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -12.955 2.712 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -16.121 4.710 -0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -12.667 3.698 -3.312 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -16.702 6.488 -2.589 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.255 5.473 -4.939 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.269 6.873 -4.576 1.00 0.00 H new ATOM 71 N PRO A 173 -14.772 -0.642 -1.156 1.00 0.00 N ATOM 72 CA PRO A 173 -14.220 -1.961 -0.730 1.00 0.00 C ATOM 73 C PRO A 173 -12.930 -2.304 -1.496 1.00 0.00 C ATOM 74 O PRO A 173 -12.474 -1.545 -2.333 1.00 0.00 O ATOM 75 CB PRO A 173 -15.337 -2.943 -1.074 1.00 0.00 C ATOM 76 CG PRO A 173 -16.114 -2.295 -2.174 1.00 0.00 C ATOM 77 CD PRO A 173 -15.920 -0.807 -2.063 1.00 0.00 C ATOM 0 HA PRO A 173 -13.945 -1.980 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.931 -3.903 -1.393 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.970 -3.137 -0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.772 -2.653 -3.145 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.171 -2.549 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.721 -0.361 -3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.811 -0.321 -1.665 1.00 0.00 H new ATOM 85 N PHE A 174 -12.350 -3.450 -1.199 1.00 0.00 N ATOM 86 CA PHE A 174 -11.082 -3.917 -1.866 1.00 0.00 C ATOM 87 C PHE A 174 -9.885 -2.972 -1.619 1.00 0.00 C ATOM 88 O PHE A 174 -8.840 -3.144 -2.218 1.00 0.00 O ATOM 89 CB PHE A 174 -11.403 -4.025 -3.365 1.00 0.00 C ATOM 90 CG PHE A 174 -11.251 -5.459 -3.817 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.306 -6.364 -3.648 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.052 -5.884 -4.402 1.00 0.00 C ATOM 93 CE1 PHE A 174 -12.163 -7.692 -4.066 1.00 0.00 C ATOM 94 CE2 PHE A 174 -9.909 -7.212 -4.819 1.00 0.00 C ATOM 95 CZ PHE A 174 -10.965 -8.117 -4.652 1.00 0.00 C ATOM 0 H PHE A 174 -12.714 -4.099 -0.502 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.772 -4.874 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.419 -3.680 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.735 -3.381 -3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -13.230 -6.037 -3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.237 -5.187 -4.531 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -12.977 -8.389 -3.936 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -8.984 -7.539 -5.270 1.00 0.00 H new ATOM 0 HZ PHE A 174 -10.855 -9.142 -4.975 1.00 0.00 H new ATOM 105 N SER A 175 -10.019 -1.996 -0.749 1.00 0.00 N ATOM 106 CA SER A 175 -8.889 -1.055 -0.462 1.00 0.00 C ATOM 107 C SER A 175 -8.136 -1.491 0.799 1.00 0.00 C ATOM 108 O SER A 175 -6.947 -1.263 0.923 1.00 0.00 O ATOM 109 CB SER A 175 -9.530 0.321 -0.276 1.00 0.00 C ATOM 110 OG SER A 175 -10.047 0.762 -1.526 1.00 0.00 O ATOM 0 H SER A 175 -10.872 -1.811 -0.221 1.00 0.00 H new ATOM 0 HA SER A 175 -8.157 -1.041 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.328 0.268 0.464 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.794 1.032 0.099 1.00 0.00 H new ATOM 0 HG SER A 175 -10.462 1.643 -1.416 1.00 0.00 H new ATOM 116 N ILE A 176 -8.826 -2.117 1.722 1.00 0.00 N ATOM 117 CA ILE A 176 -8.170 -2.587 2.988 1.00 0.00 C ATOM 118 C ILE A 176 -7.078 -3.609 2.642 1.00 0.00 C ATOM 119 O ILE A 176 -6.002 -3.569 3.200 1.00 0.00 O ATOM 120 CB ILE A 176 -9.282 -3.224 3.842 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.365 -2.183 4.179 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.698 -3.780 5.147 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.762 -0.996 4.943 1.00 0.00 C ATOM 0 H ILE A 176 -9.822 -2.325 1.654 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.694 -1.773 3.534 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.728 -4.036 3.267 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.834 -1.830 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.148 -2.647 4.779 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.495 -4.227 5.741 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -7.948 -4.537 4.917 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.235 -2.971 5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.546 -0.274 5.170 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.315 -1.350 5.872 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -8.996 -0.520 4.330 1.00 0.00 H new ATOM 135 N PHE A 177 -7.347 -4.507 1.722 1.00 0.00 N ATOM 136 CA PHE A 177 -6.323 -5.527 1.327 1.00 0.00 C ATOM 137 C PHE A 177 -5.263 -4.880 0.426 1.00 0.00 C ATOM 138 O PHE A 177 -4.118 -5.284 0.437 1.00 0.00 O ATOM 139 CB PHE A 177 -7.087 -6.621 0.572 1.00 0.00 C ATOM 140 CG PHE A 177 -7.567 -7.667 1.552 1.00 0.00 C ATOM 141 CD1 PHE A 177 -8.676 -7.408 2.367 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.900 -8.893 1.648 1.00 0.00 C ATOM 143 CE1 PHE A 177 -9.118 -8.376 3.276 1.00 0.00 C ATOM 144 CE2 PHE A 177 -7.343 -9.861 2.557 1.00 0.00 C ATOM 145 CZ PHE A 177 -8.451 -9.603 3.371 1.00 0.00 C ATOM 0 H PHE A 177 -8.236 -4.577 1.226 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.803 -5.939 2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.935 -6.188 0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.442 -7.079 -0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -9.190 -6.461 2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.044 -9.093 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -9.974 -8.176 3.904 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.829 -10.808 2.630 1.00 0.00 H new ATOM 0 HZ PHE A 177 -8.792 -10.350 4.072 1.00 0.00 H new ATOM 155 N LEU A 178 -5.636 -3.876 -0.340 1.00 0.00 N ATOM 156 CA LEU A 178 -4.660 -3.183 -1.238 1.00 0.00 C ATOM 157 C LEU A 178 -3.694 -2.373 -0.376 1.00 0.00 C ATOM 158 O LEU A 178 -2.498 -2.401 -0.582 1.00 0.00 O ATOM 159 CB LEU A 178 -5.490 -2.264 -2.150 1.00 0.00 C ATOM 160 CG LEU A 178 -5.590 -2.865 -3.558 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.380 -4.179 -3.524 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.304 -1.872 -4.480 1.00 0.00 C ATOM 0 H LEU A 178 -6.586 -3.506 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.074 -3.880 -1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.488 -2.130 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.030 -1.277 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.585 -3.066 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.442 -4.592 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -5.875 -4.890 -2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -7.385 -3.990 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.378 -2.294 -5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -7.304 -1.673 -4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.739 -0.941 -4.519 1.00 0.00 H new ATOM 174 N LEU A 179 -4.226 -1.672 0.596 1.00 0.00 N ATOM 175 CA LEU A 179 -3.376 -0.856 1.517 1.00 0.00 C ATOM 176 C LEU A 179 -2.598 -1.806 2.435 1.00 0.00 C ATOM 177 O LEU A 179 -1.415 -1.619 2.652 1.00 0.00 O ATOM 178 CB LEU A 179 -4.350 0.027 2.310 1.00 0.00 C ATOM 179 CG LEU A 179 -3.574 0.993 3.217 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.051 2.429 2.979 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.814 0.617 4.683 1.00 0.00 C ATOM 0 H LEU A 179 -5.226 -1.631 0.792 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.647 -0.237 0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -4.982 0.590 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -5.010 -0.597 2.912 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.511 0.924 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -3.496 3.109 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -3.882 2.701 1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.115 2.501 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.264 1.301 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.879 0.684 4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.470 -0.402 4.858 1.00 0.00 H new ATOM 193 N ALA A 180 -3.249 -2.829 2.958 1.00 0.00 N ATOM 194 CA ALA A 180 -2.540 -3.806 3.847 1.00 0.00 C ATOM 195 C ALA A 180 -1.414 -4.464 3.040 1.00 0.00 C ATOM 196 O ALA A 180 -0.300 -4.594 3.516 1.00 0.00 O ATOM 197 CB ALA A 180 -3.585 -4.843 4.270 1.00 0.00 C ATOM 0 H ALA A 180 -4.238 -3.025 2.805 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.101 -3.333 4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.120 -5.583 4.922 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.395 -4.346 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.984 -5.339 3.385 1.00 0.00 H new ATOM 203 N LEU A 181 -1.700 -4.861 1.815 1.00 0.00 N ATOM 204 CA LEU A 181 -0.645 -5.492 0.962 1.00 0.00 C ATOM 205 C LEU A 181 0.390 -4.430 0.568 1.00 0.00 C ATOM 206 O LEU A 181 1.566 -4.727 0.497 1.00 0.00 O ATOM 207 CB LEU A 181 -1.357 -6.046 -0.278 1.00 0.00 C ATOM 208 CG LEU A 181 -0.401 -6.950 -1.066 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.383 -8.349 -0.446 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.873 -7.046 -2.519 1.00 0.00 C ATOM 0 H LEU A 181 -2.616 -4.773 1.376 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.120 -6.290 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.241 -6.609 0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.699 -5.226 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 181 0.603 -6.527 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.297 -8.988 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.047 -8.284 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.387 -8.773 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.194 -7.688 -3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.878 -7.467 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.883 -6.051 -2.965 1.00 0.00 H new ATOM 222 N LEU A 182 -0.033 -3.202 0.320 1.00 0.00 N ATOM 223 CA LEU A 182 0.941 -2.122 -0.062 1.00 0.00 C ATOM 224 C LEU A 182 1.964 -1.921 1.068 1.00 0.00 C ATOM 225 O LEU A 182 3.135 -1.727 0.802 1.00 0.00 O ATOM 226 CB LEU A 182 0.106 -0.854 -0.284 1.00 0.00 C ATOM 227 CG LEU A 182 0.999 0.299 -0.766 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.464 0.853 -2.088 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.997 1.418 0.282 1.00 0.00 C ATOM 0 H LEU A 182 -1.008 -2.906 0.366 1.00 0.00 H new ATOM 0 HA LEU A 182 1.502 -2.376 -0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.675 -1.049 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.393 -0.573 0.643 1.00 0.00 H new ATOM 0 HG LEU A 182 2.013 -0.072 -0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.102 1.670 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.460 0.063 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.552 1.221 -1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.630 2.237 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.021 1.781 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.380 1.032 1.227 1.00 0.00 H new ATOM 241 N SER A 183 1.536 -1.983 2.314 1.00 0.00 N ATOM 242 CA SER A 183 2.491 -1.813 3.465 1.00 0.00 C ATOM 243 C SER A 183 3.556 -2.921 3.417 1.00 0.00 C ATOM 244 O SER A 183 4.698 -2.720 3.786 1.00 0.00 O ATOM 245 CB SER A 183 1.643 -1.927 4.737 1.00 0.00 C ATOM 246 OG SER A 183 2.348 -1.345 5.829 1.00 0.00 O ATOM 0 H SER A 183 0.565 -2.144 2.583 1.00 0.00 H new ATOM 0 HA SER A 183 3.012 -0.856 3.429 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.687 -1.422 4.597 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.423 -2.973 4.948 1.00 0.00 H new ATOM 0 HG SER A 183 1.807 -1.415 6.643 1.00 0.00 H new ATOM 252 N CYS A 184 3.170 -4.083 2.950 1.00 0.00 N ATOM 253 CA CYS A 184 4.117 -5.237 2.840 1.00 0.00 C ATOM 254 C CYS A 184 5.048 -5.060 1.626 1.00 0.00 C ATOM 255 O CYS A 184 6.110 -5.647 1.584 1.00 0.00 O ATOM 256 CB CYS A 184 3.237 -6.480 2.667 1.00 0.00 C ATOM 257 SG CYS A 184 2.399 -6.857 4.226 1.00 0.00 S ATOM 0 H CYS A 184 2.221 -4.284 2.635 1.00 0.00 H new ATOM 0 HA CYS A 184 4.757 -5.317 3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.502 -6.310 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.847 -7.328 2.356 1.00 0.00 H new ATOM 0 HG CYS A 184 1.283 -6.193 4.290 1.00 0.00 H new ATOM 263 N ILE A 185 4.667 -4.267 0.644 1.00 0.00 N ATOM 264 CA ILE A 185 5.536 -4.056 -0.564 1.00 0.00 C ATOM 265 C ILE A 185 6.505 -2.886 -0.331 1.00 0.00 C ATOM 266 O ILE A 185 7.606 -2.871 -0.849 1.00 0.00 O ATOM 267 CB ILE A 185 4.586 -3.730 -1.732 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.524 -4.828 -1.887 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.381 -3.628 -3.038 1.00 0.00 C ATOM 270 CD1 ILE A 185 2.338 -4.293 -2.693 1.00 0.00 C ATOM 0 H ILE A 185 3.785 -3.754 0.629 1.00 0.00 H new ATOM 0 HA ILE A 185 6.136 -4.941 -0.774 1.00 0.00 H new ATOM 0 HB ILE A 185 4.096 -2.780 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.955 -5.695 -2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.187 -5.162 -0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.703 -3.397 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.126 -2.837 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.880 -4.577 -3.235 1.00 0.00 H new ATOM 0 HD11 ILE A 185 1.588 -5.076 -2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 185 1.901 -3.440 -2.174 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.680 -3.981 -3.680 1.00 0.00 H new ATOM 282 N THR A 186 6.090 -1.913 0.441 1.00 0.00 N ATOM 283 CA THR A 186 6.954 -0.720 0.731 1.00 0.00 C ATOM 284 C THR A 186 8.092 -1.065 1.708 1.00 0.00 C ATOM 285 O THR A 186 9.160 -0.496 1.621 1.00 0.00 O ATOM 286 CB THR A 186 6.019 0.342 1.334 1.00 0.00 C ATOM 287 OG1 THR A 186 5.267 -0.229 2.404 1.00 0.00 O ATOM 288 CG2 THR A 186 5.076 0.873 0.245 1.00 0.00 C ATOM 0 H THR A 186 5.175 -1.892 0.891 1.00 0.00 H new ATOM 0 HA THR A 186 7.438 -0.362 -0.178 1.00 0.00 H new ATOM 0 HB THR A 186 6.611 1.169 1.725 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.674 0.451 2.786 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.414 1.626 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 186 5.662 1.320 -0.558 1.00 0.00 H new ATOM 0 HG23 THR A 186 4.482 0.051 -0.154 1.00 0.00 H new ATOM 296 N VAL A 187 7.881 -1.980 2.629 1.00 0.00 N ATOM 297 CA VAL A 187 8.966 -2.344 3.603 1.00 0.00 C ATOM 298 C VAL A 187 10.221 -2.885 2.877 1.00 0.00 C ATOM 299 O VAL A 187 11.303 -2.371 3.102 1.00 0.00 O ATOM 300 CB VAL A 187 8.351 -3.389 4.555 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.448 -4.102 5.355 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.404 -2.689 5.535 1.00 0.00 C ATOM 0 H VAL A 187 7.006 -2.490 2.749 1.00 0.00 H new ATOM 0 HA VAL A 187 9.310 -1.472 4.158 1.00 0.00 H new ATOM 0 HB VAL A 187 7.808 -4.123 3.959 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.994 -4.836 6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.129 -4.607 4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.002 -3.371 5.944 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.968 -3.426 6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.960 -1.952 6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.609 -2.190 4.980 1.00 0.00 H new ATOM 312 N PRO A 188 10.063 -3.896 2.036 1.00 0.00 N ATOM 313 CA PRO A 188 11.232 -4.471 1.302 1.00 0.00 C ATOM 314 C PRO A 188 11.773 -3.548 0.194 1.00 0.00 C ATOM 315 O PRO A 188 12.776 -3.869 -0.416 1.00 0.00 O ATOM 316 CB PRO A 188 10.689 -5.767 0.706 1.00 0.00 C ATOM 317 CG PRO A 188 9.219 -5.547 0.587 1.00 0.00 C ATOM 318 CD PRO A 188 8.821 -4.601 1.685 1.00 0.00 C ATOM 0 HA PRO A 188 12.081 -4.616 1.970 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.138 -5.974 -0.266 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.910 -6.620 1.347 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.970 -5.130 -0.389 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.680 -6.490 0.678 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.052 -3.905 1.349 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.414 -5.137 2.542 1.00 0.00 H new ATOM 326 N VAL A 189 11.145 -2.422 -0.079 1.00 0.00 N ATOM 327 CA VAL A 189 11.660 -1.508 -1.156 1.00 0.00 C ATOM 328 C VAL A 189 13.090 -1.041 -0.837 1.00 0.00 C ATOM 329 O VAL A 189 13.882 -0.813 -1.734 1.00 0.00 O ATOM 330 CB VAL A 189 10.660 -0.337 -1.258 1.00 0.00 C ATOM 331 CG1 VAL A 189 11.002 0.788 -0.272 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.688 0.225 -2.683 1.00 0.00 C ATOM 0 H VAL A 189 10.302 -2.098 0.396 1.00 0.00 H new ATOM 0 HA VAL A 189 11.728 -2.017 -2.117 1.00 0.00 H new ATOM 0 HB VAL A 189 9.669 -0.717 -1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 189 10.276 1.594 -0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.974 0.400 0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 189 12.000 1.170 -0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.983 1.053 -2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.692 0.580 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.408 -0.558 -3.388 1.00 0.00 H new ATOM 342 N SER A 190 13.419 -0.914 0.427 1.00 0.00 N ATOM 343 CA SER A 190 14.798 -0.480 0.824 1.00 0.00 C ATOM 344 C SER A 190 15.801 -1.577 0.450 1.00 0.00 C ATOM 345 O SER A 190 16.875 -1.305 -0.048 1.00 0.00 O ATOM 346 CB SER A 190 14.764 -0.275 2.342 1.00 0.00 C ATOM 347 OG SER A 190 13.769 0.688 2.670 1.00 0.00 O ATOM 0 H SER A 190 12.787 -1.094 1.207 1.00 0.00 H new ATOM 0 HA SER A 190 15.100 0.436 0.317 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.550 -1.219 2.842 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.739 0.059 2.696 1.00 0.00 H new ATOM 0 HG SER A 190 13.747 0.817 3.641 1.00 0.00 H new ATOM 353 N ALA A 191 15.433 -2.812 0.681 1.00 0.00 N ATOM 354 CA ALA A 191 16.327 -3.967 0.343 1.00 0.00 C ATOM 355 C ALA A 191 16.425 -4.137 -1.179 1.00 0.00 C ATOM 356 O ALA A 191 17.432 -4.586 -1.693 1.00 0.00 O ATOM 357 CB ALA A 191 15.678 -5.196 0.988 1.00 0.00 C ATOM 0 H ALA A 191 14.539 -3.075 1.095 1.00 0.00 H new ATOM 0 HA ALA A 191 17.342 -3.816 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.283 -6.079 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.611 -5.049 2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.678 -5.336 0.579 1.00 0.00 H new ATOM 363 N ALA A 192 15.389 -3.773 -1.891 1.00 0.00 N ATOM 364 CA ALA A 192 15.386 -3.890 -3.384 1.00 0.00 C ATOM 365 C ALA A 192 16.388 -2.907 -4.012 1.00 0.00 C ATOM 366 O ALA A 192 16.971 -3.198 -5.040 1.00 0.00 O ATOM 367 CB ALA A 192 13.956 -3.550 -3.818 1.00 0.00 C ATOM 0 H ALA A 192 14.529 -3.393 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 192 15.683 -4.887 -3.708 1.00 0.00 H new ATOM 0 HB1 ALA A 192 13.880 -3.616 -4.903 1.00 0.00 H new ATOM 0 HB2 ALA A 192 13.260 -4.254 -3.362 1.00 0.00 H new ATOM 0 HB3 ALA A 192 13.709 -2.538 -3.498 1.00 0.00 H new ATOM 373 N GLN A 193 16.589 -1.754 -3.410 1.00 0.00 N ATOM 374 CA GLN A 193 17.556 -0.758 -3.983 1.00 0.00 C ATOM 375 C GLN A 193 18.971 -0.930 -3.397 1.00 0.00 C ATOM 376 O GLN A 193 19.937 -0.544 -4.027 1.00 0.00 O ATOM 377 CB GLN A 193 16.977 0.631 -3.673 1.00 0.00 C ATOM 378 CG GLN A 193 16.984 0.916 -2.166 1.00 0.00 C ATOM 379 CD GLN A 193 16.399 2.305 -1.906 1.00 0.00 C ATOM 380 OE1 GLN A 193 15.313 2.428 -1.377 1.00 0.00 O ATOM 381 NE2 GLN A 193 17.075 3.367 -2.255 1.00 0.00 N ATOM 0 H GLN A 193 16.126 -1.461 -2.549 1.00 0.00 H new ATOM 0 HA GLN A 193 17.670 -0.902 -5.057 1.00 0.00 H new ATOM 0 HB2 GLN A 193 17.558 1.393 -4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.957 0.695 -4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 193 16.401 0.160 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 193 18.002 0.860 -1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 193 17.988 3.267 -2.700 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.690 4.296 -2.083 1.00 0.00 H new ATOM 390 N VAL A 194 19.113 -1.501 -2.217 1.00 0.00 N ATOM 391 CA VAL A 194 20.487 -1.685 -1.627 1.00 0.00 C ATOM 392 C VAL A 194 21.149 -2.991 -2.109 1.00 0.00 C ATOM 393 O VAL A 194 22.277 -3.277 -1.745 1.00 0.00 O ATOM 394 CB VAL A 194 20.339 -1.686 -0.094 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.749 -0.357 0.385 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.447 -2.844 0.372 1.00 0.00 C ATOM 0 H VAL A 194 18.344 -1.845 -1.641 1.00 0.00 H new ATOM 0 HA VAL A 194 21.135 -0.872 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 194 21.331 -1.816 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 194 19.650 -0.373 1.470 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.408 0.460 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.768 -0.211 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.359 -2.821 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.458 -2.743 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.890 -3.791 0.063 1.00 0.00 H new ATOM 406 N LYS A 195 20.470 -3.778 -2.915 1.00 0.00 N ATOM 407 CA LYS A 195 21.059 -5.059 -3.417 1.00 0.00 C ATOM 408 C LYS A 195 21.894 -4.799 -4.683 1.00 0.00 C ATOM 409 O LYS A 195 23.076 -5.105 -4.657 1.00 0.00 O ATOM 410 CB LYS A 195 19.852 -5.959 -3.717 1.00 0.00 C ATOM 411 CG LYS A 195 20.321 -7.364 -4.109 1.00 0.00 C ATOM 412 CD LYS A 195 19.367 -7.954 -5.155 1.00 0.00 C ATOM 413 CE LYS A 195 18.526 -9.074 -4.529 1.00 0.00 C ATOM 414 NZ LYS A 195 19.312 -10.331 -4.718 1.00 0.00 N ATOM 415 OXT LYS A 195 21.343 -4.298 -5.653 1.00 0.00 O ATOM 0 H LYS A 195 19.526 -3.583 -3.247 1.00 0.00 H new ATOM 0 HA LYS A 195 21.732 -5.522 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.205 -6.015 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.260 -5.528 -4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 195 21.334 -7.321 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.353 -8.006 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.714 -7.173 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 195 19.936 -8.344 -5.999 1.00 0.00 H new ATOM 0 HE2 LYS A 195 18.345 -8.882 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 195 17.551 -9.147 -5.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 18.789 -11.132 -4.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 19.463 -10.497 -5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.232 -10.240 -4.242 1.00 0.00 H new TER 429 LYS A 195