USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0241 (180deg=-0.23) USER MOD Single : A 6 LYS NZ :NH3+ -167:sc=-0.00843 (180deg=-0.19) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0296 (180deg=-0.215) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00607 USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0101) USER MOD Single : A 20 TYR OH : rot 30:sc= -0.131 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0304 USER MOD Single : A 29 LYS NZ :NH3+ 172:sc=-0.00294 (180deg=-0.0743) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.343 -3.266 2.624 1.00 0.00 N ATOM 22 CA PRO A 2 9.983 -2.825 2.912 1.00 0.00 C ATOM 23 C PRO A 2 8.948 -3.805 2.369 1.00 0.00 C ATOM 24 O PRO A 2 9.139 -4.405 1.309 1.00 0.00 O ATOM 25 CB PRO A 2 9.885 -1.475 2.205 1.00 0.00 C ATOM 26 CG PRO A 2 10.900 -1.508 1.115 1.00 0.00 C ATOM 27 CD PRO A 2 11.943 -2.532 1.495 1.00 0.00 C ATOM 0 HA PRO A 2 9.783 -2.761 3.982 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.885 -1.317 1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.082 -0.657 2.897 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.434 -1.770 0.165 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.356 -0.526 0.986 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.167 -3.198 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.880 -2.056 1.784 1.00 0.00 H new ATOM 35 N LYS A 3 7.862 -3.972 3.101 1.00 0.00 N ATOM 36 CA LYS A 3 6.834 -4.930 2.732 1.00 0.00 C ATOM 37 C LYS A 3 5.685 -4.247 2.007 1.00 0.00 C ATOM 38 O LYS A 3 5.200 -3.198 2.437 1.00 0.00 O ATOM 39 CB LYS A 3 6.320 -5.657 3.971 1.00 0.00 C ATOM 40 CG LYS A 3 7.331 -6.611 4.573 1.00 0.00 C ATOM 41 CD LYS A 3 6.739 -7.378 5.741 1.00 0.00 C ATOM 42 CE LYS A 3 7.682 -8.466 6.214 1.00 0.00 C ATOM 43 NZ LYS A 3 7.095 -9.273 7.314 1.00 0.00 N ATOM 0 H LYS A 3 7.668 -3.455 3.958 1.00 0.00 H new ATOM 0 HA LYS A 3 7.278 -5.658 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.034 -4.921 4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.419 -6.212 3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.672 -7.312 3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.206 -6.053 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.530 -6.692 6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.788 -7.820 5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.930 -9.120 5.378 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.615 -8.015 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.773 -10.005 7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.882 -8.655 8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.219 -9.725 6.983 1.00 0.00 H new ATOM 57 N LYS A 4 5.261 -4.849 0.902 1.00 0.00 N ATOM 58 CA LYS A 4 4.173 -4.318 0.096 1.00 0.00 C ATOM 59 C LYS A 4 2.865 -4.399 0.878 1.00 0.00 C ATOM 60 O LYS A 4 2.438 -5.492 1.254 1.00 0.00 O ATOM 61 CB LYS A 4 4.062 -5.122 -1.211 1.00 0.00 C ATOM 62 CG LYS A 4 3.008 -4.613 -2.188 1.00 0.00 C ATOM 63 CD LYS A 4 3.387 -3.265 -2.778 1.00 0.00 C ATOM 64 CE LYS A 4 2.422 -2.838 -3.876 1.00 0.00 C ATOM 65 NZ LYS A 4 2.503 -3.728 -5.063 1.00 0.00 N ATOM 0 H LYS A 4 5.661 -5.715 0.542 1.00 0.00 H new ATOM 0 HA LYS A 4 4.374 -3.274 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.032 -5.115 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.838 -6.160 -0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.878 -5.338 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.049 -4.529 -1.676 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.397 -2.513 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.398 -3.316 -3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.404 -2.844 -3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.643 -1.813 -4.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.049 -3.265 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.501 -3.919 -5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.016 -4.624 -4.859 1.00 0.00 H new ATOM 79 N PRO A 5 2.217 -3.250 1.148 1.00 0.00 N ATOM 80 CA PRO A 5 0.954 -3.214 1.890 1.00 0.00 C ATOM 81 C PRO A 5 -0.120 -4.082 1.251 1.00 0.00 C ATOM 82 O PRO A 5 -0.181 -4.218 0.025 1.00 0.00 O ATOM 83 CB PRO A 5 0.538 -1.740 1.844 1.00 0.00 C ATOM 84 CG PRO A 5 1.385 -1.112 0.793 1.00 0.00 C ATOM 85 CD PRO A 5 2.662 -1.897 0.772 1.00 0.00 C ATOM 0 HA PRO A 5 1.076 -3.602 2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.521 -1.640 1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.693 -1.260 2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.891 -1.144 -0.178 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.575 -0.063 1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.129 -1.884 -0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.393 -1.501 1.477 1.00 0.00 H new ATOM 93 N LYS A 6 -0.955 -4.673 2.087 1.00 0.00 N ATOM 94 CA LYS A 6 -2.043 -5.507 1.617 1.00 0.00 C ATOM 95 C LYS A 6 -3.075 -4.655 0.897 1.00 0.00 C ATOM 96 O LYS A 6 -3.604 -3.699 1.464 1.00 0.00 O ATOM 97 CB LYS A 6 -2.694 -6.238 2.791 1.00 0.00 C ATOM 98 CG LYS A 6 -1.742 -7.148 3.548 1.00 0.00 C ATOM 99 CD LYS A 6 -2.447 -7.848 4.698 1.00 0.00 C ATOM 100 CE LYS A 6 -1.507 -8.777 5.454 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.986 -9.870 4.589 1.00 0.00 N ATOM 0 H LYS A 6 -0.898 -4.589 3.102 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.645 -6.246 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.106 -5.502 3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.530 -6.830 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.326 -7.891 2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.906 -6.564 3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.852 -7.104 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.292 -8.420 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.672 -8.201 5.853 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.032 -9.209 6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.535 -10.596 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.772 -10.296 4.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.287 -9.483 3.924 1.00 0.00 H new ATOM 115 N LYS A 7 -3.332 -4.983 -0.357 1.00 0.00 N ATOM 116 CA LYS A 7 -4.328 -4.271 -1.135 1.00 0.00 C ATOM 117 C LYS A 7 -5.714 -4.809 -0.815 1.00 0.00 C ATOM 118 O LYS A 7 -6.002 -5.984 -1.058 1.00 0.00 O ATOM 119 CB LYS A 7 -4.042 -4.403 -2.637 1.00 0.00 C ATOM 120 CG LYS A 7 -5.034 -3.654 -3.518 1.00 0.00 C ATOM 121 CD LYS A 7 -4.679 -3.788 -4.991 1.00 0.00 C ATOM 122 CE LYS A 7 -5.730 -3.148 -5.892 1.00 0.00 C ATOM 123 NZ LYS A 7 -7.052 -3.821 -5.781 1.00 0.00 N ATOM 0 H LYS A 7 -2.864 -5.738 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.284 -3.214 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.037 -4.032 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.053 -5.459 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.039 -4.041 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.047 -2.600 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.711 -3.321 -5.175 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.577 -4.843 -5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.837 -2.095 -5.631 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.391 -3.187 -6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.663 -3.519 -6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.921 -4.852 -5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.498 -3.564 -4.877 1.00 0.00 H new ATOM 137 N PRO A 8 -6.580 -3.971 -0.228 1.00 0.00 N ATOM 138 CA PRO A 8 -7.960 -4.350 0.066 1.00 0.00 C ATOM 139 C PRO A 8 -8.714 -4.717 -1.203 1.00 0.00 C ATOM 140 O PRO A 8 -8.532 -4.086 -2.246 1.00 0.00 O ATOM 141 CB PRO A 8 -8.563 -3.092 0.700 1.00 0.00 C ATOM 142 CG PRO A 8 -7.406 -2.263 1.128 1.00 0.00 C ATOM 143 CD PRO A 8 -6.279 -2.595 0.197 1.00 0.00 C ATOM 0 HA PRO A 8 -8.018 -5.225 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.187 -2.554 -0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.197 -3.347 1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.650 -1.202 1.079 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.133 -2.481 2.161 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.244 -1.911 -0.651 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.313 -2.532 0.697 1.00 0.00 H new ATOM 184 N ALA A 12 -14.010 -4.018 -0.036 1.00 0.00 N ATOM 185 CA ALA A 12 -13.740 -2.867 0.810 1.00 0.00 C ATOM 186 C ALA A 12 -14.136 -1.582 0.102 1.00 0.00 C ATOM 187 O ALA A 12 -14.345 -1.570 -1.113 1.00 0.00 O ATOM 188 CB ALA A 12 -12.269 -2.829 1.196 1.00 0.00 C ATOM 0 HA ALA A 12 -14.336 -2.957 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.081 -1.962 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.012 -3.738 1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.658 -2.760 0.296 1.00 0.00 H new ATOM 194 N THR A 13 -14.238 -0.509 0.862 1.00 0.00 N ATOM 195 CA THR A 13 -14.618 0.778 0.315 1.00 0.00 C ATOM 196 C THR A 13 -13.421 1.465 -0.338 1.00 0.00 C ATOM 197 O THR A 13 -12.275 1.205 0.037 1.00 0.00 O ATOM 198 CB THR A 13 -15.202 1.683 1.412 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.323 1.719 2.548 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.572 1.187 1.840 1.00 0.00 C ATOM 0 H THR A 13 -14.062 -0.504 1.867 1.00 0.00 H new ATOM 0 HA THR A 13 -15.381 0.606 -0.444 1.00 0.00 H new ATOM 0 HB THR A 13 -15.303 2.690 1.006 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.705 2.300 3.239 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.969 1.840 2.617 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.245 1.192 0.983 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.487 0.172 2.228 1.00 0.00 H new ATOM 208 N PRO A 14 -13.662 2.342 -1.332 1.00 0.00 N ATOM 209 CA PRO A 14 -12.598 3.122 -1.977 1.00 0.00 C ATOM 210 C PRO A 14 -11.752 3.889 -0.966 1.00 0.00 C ATOM 211 O PRO A 14 -10.575 4.152 -1.201 1.00 0.00 O ATOM 212 CB PRO A 14 -13.364 4.091 -2.878 1.00 0.00 C ATOM 213 CG PRO A 14 -14.630 3.385 -3.185 1.00 0.00 C ATOM 214 CD PRO A 14 -14.983 2.625 -1.930 1.00 0.00 C ATOM 0 HA PRO A 14 -11.894 2.487 -2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.550 5.040 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.804 4.316 -3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.418 4.090 -3.451 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.507 2.709 -4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.610 3.216 -1.263 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.530 1.709 -2.153 1.00 0.00 H new ATOM 222 N GLU A 15 -12.355 4.232 0.165 1.00 0.00 N ATOM 223 CA GLU A 15 -11.645 4.922 1.232 1.00 0.00 C ATOM 224 C GLU A 15 -10.533 4.036 1.796 1.00 0.00 C ATOM 225 O GLU A 15 -9.482 4.525 2.211 1.00 0.00 O ATOM 226 CB GLU A 15 -12.612 5.319 2.349 1.00 0.00 C ATOM 227 CG GLU A 15 -12.010 6.290 3.348 1.00 0.00 C ATOM 228 CD GLU A 15 -11.735 7.645 2.732 1.00 0.00 C ATOM 229 OE1 GLU A 15 -12.679 8.456 2.639 1.00 0.00 O ATOM 230 OE2 GLU A 15 -10.580 7.903 2.328 1.00 0.00 O ATOM 0 H GLU A 15 -13.337 4.043 0.367 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.198 5.825 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.502 5.768 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.936 4.421 2.876 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.689 6.408 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.081 5.876 3.741 1.00 0.00 H new ATOM 237 N LYS A 16 -10.765 2.729 1.796 1.00 0.00 N ATOM 238 CA LYS A 16 -9.785 1.787 2.307 1.00 0.00 C ATOM 239 C LYS A 16 -8.694 1.576 1.264 1.00 0.00 C ATOM 240 O LYS A 16 -7.529 1.354 1.596 1.00 0.00 O ATOM 241 CB LYS A 16 -10.457 0.457 2.673 1.00 0.00 C ATOM 242 CG LYS A 16 -9.608 -0.444 3.563 1.00 0.00 C ATOM 243 CD LYS A 16 -9.358 0.193 4.927 1.00 0.00 C ATOM 244 CE LYS A 16 -8.648 -0.756 5.885 1.00 0.00 C ATOM 245 NZ LYS A 16 -7.295 -1.142 5.402 1.00 0.00 N ATOM 0 H LYS A 16 -11.623 2.301 1.448 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.334 2.192 3.213 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.400 0.665 3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.699 -0.080 1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.109 -1.403 3.694 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.655 -0.646 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.758 1.094 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.309 0.501 5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.560 -0.282 6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.253 -1.653 6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.833 -1.747 6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.382 -1.663 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.723 -0.287 5.251 1.00 0.00 H new ATOM 259 N LEU A 17 -9.080 1.657 -0.002 1.00 0.00 N ATOM 260 CA LEU A 17 -8.117 1.612 -1.094 1.00 0.00 C ATOM 261 C LEU A 17 -7.240 2.855 -1.081 1.00 0.00 C ATOM 262 O LEU A 17 -6.054 2.789 -1.389 1.00 0.00 O ATOM 263 CB LEU A 17 -8.808 1.473 -2.454 1.00 0.00 C ATOM 264 CG LEU A 17 -9.151 0.041 -2.890 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.914 -0.842 -2.859 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.253 -0.550 -2.023 1.00 0.00 C ATOM 0 H LEU A 17 -10.051 1.754 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.494 0.731 -0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.729 2.056 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.166 1.919 -3.213 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.518 0.084 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.180 -1.852 -3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.162 -0.439 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.512 -0.870 -1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.474 -1.564 -2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.926 -0.573 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.150 0.063 -2.107 1.00 0.00 H new ATOM 278 N ALA A 18 -7.833 3.986 -0.712 1.00 0.00 N ATOM 279 CA ALA A 18 -7.095 5.229 -0.571 1.00 0.00 C ATOM 280 C ALA A 18 -5.999 5.076 0.469 1.00 0.00 C ATOM 281 O ALA A 18 -4.878 5.555 0.287 1.00 0.00 O ATOM 282 CB ALA A 18 -8.035 6.357 -0.187 1.00 0.00 C ATOM 0 H ALA A 18 -8.829 4.063 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.633 5.472 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.469 7.283 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.793 6.479 -0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.519 6.121 0.761 1.00 0.00 H new ATOM 288 N ALA A 19 -6.337 4.399 1.560 1.00 0.00 N ATOM 289 CA ALA A 19 -5.371 4.072 2.594 1.00 0.00 C ATOM 290 C ALA A 19 -4.229 3.249 2.015 1.00 0.00 C ATOM 291 O ALA A 19 -3.060 3.488 2.319 1.00 0.00 O ATOM 292 CB ALA A 19 -6.045 3.317 3.722 1.00 0.00 C ATOM 0 H ALA A 19 -7.282 4.065 1.749 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.961 5.000 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.310 3.078 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.833 3.934 4.153 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.478 2.395 3.335 1.00 0.00 H new ATOM 298 N TYR A 20 -4.581 2.288 1.164 1.00 0.00 N ATOM 299 CA TYR A 20 -3.589 1.471 0.480 1.00 0.00 C ATOM 300 C TYR A 20 -2.707 2.334 -0.407 1.00 0.00 C ATOM 301 O TYR A 20 -1.494 2.166 -0.433 1.00 0.00 O ATOM 302 CB TYR A 20 -4.261 0.384 -0.364 1.00 0.00 C ATOM 303 CG TYR A 20 -3.334 -0.252 -1.378 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.464 0.032 -2.732 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.324 -1.119 -0.984 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.616 -0.532 -3.665 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.470 -1.688 -1.912 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.622 -1.391 -3.251 1.00 0.00 C ATOM 309 OH TYR A 20 -0.773 -1.951 -4.179 1.00 0.00 O ATOM 0 H TYR A 20 -5.548 2.058 0.933 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.972 0.992 1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.649 -0.390 0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.115 0.816 -0.885 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.242 0.706 -3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.203 -1.353 0.063 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.732 -0.301 -4.714 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.689 -2.361 -1.590 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.667 -1.339 -4.937 1.00 0.00 H new ATOM 319 N GLU A 21 -3.326 3.254 -1.131 1.00 0.00 N ATOM 320 CA GLU A 21 -2.594 4.160 -2.005 1.00 0.00 C ATOM 321 C GLU A 21 -1.615 5.014 -1.203 1.00 0.00 C ATOM 322 O GLU A 21 -0.524 5.330 -1.675 1.00 0.00 O ATOM 323 CB GLU A 21 -3.554 5.063 -2.786 1.00 0.00 C ATOM 324 CG GLU A 21 -4.444 4.323 -3.776 1.00 0.00 C ATOM 325 CD GLU A 21 -5.334 5.262 -4.562 1.00 0.00 C ATOM 326 OE1 GLU A 21 -6.556 5.301 -4.296 1.00 0.00 O ATOM 327 OE2 GLU A 21 -4.817 5.973 -5.449 1.00 0.00 O ATOM 0 H GLU A 21 -4.336 3.394 -1.131 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.032 3.553 -2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.186 5.600 -2.079 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.973 5.811 -3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.821 3.754 -4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.063 3.605 -3.238 1.00 0.00 H new ATOM 334 N LYS A 22 -2.000 5.375 0.013 1.00 0.00 N ATOM 335 CA LYS A 22 -1.131 6.162 0.875 1.00 0.00 C ATOM 336 C LYS A 22 0.031 5.305 1.365 1.00 0.00 C ATOM 337 O LYS A 22 1.175 5.758 1.413 1.00 0.00 O ATOM 338 CB LYS A 22 -1.913 6.735 2.058 1.00 0.00 C ATOM 339 CG LYS A 22 -1.108 7.705 2.912 1.00 0.00 C ATOM 340 CD LYS A 22 -0.693 8.939 2.120 1.00 0.00 C ATOM 341 CE LYS A 22 0.134 9.896 2.965 1.00 0.00 C ATOM 342 NZ LYS A 22 0.488 11.132 2.221 1.00 0.00 N ATOM 0 H LYS A 22 -2.903 5.137 0.423 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.734 6.997 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.800 7.245 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.259 5.914 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.700 8.008 3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.220 7.202 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.117 8.634 1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.582 9.452 1.753 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.424 10.161 3.863 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.046 9.396 3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.051 11.756 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.042 10.883 1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.381 11.624 1.931 1.00 0.00 H new ATOM 356 N GLU A 23 -0.270 4.058 1.709 1.00 0.00 N ATOM 357 CA GLU A 23 0.759 3.105 2.104 1.00 0.00 C ATOM 358 C GLU A 23 1.661 2.796 0.919 1.00 0.00 C ATOM 359 O GLU A 23 2.859 2.577 1.072 1.00 0.00 O ATOM 360 CB GLU A 23 0.129 1.809 2.624 1.00 0.00 C ATOM 361 CG GLU A 23 -0.648 1.977 3.916 1.00 0.00 C ATOM 362 CD GLU A 23 0.221 2.460 5.054 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.838 1.618 5.737 1.00 0.00 O ATOM 364 OE2 GLU A 23 0.286 3.685 5.278 1.00 0.00 O ATOM 0 H GLU A 23 -1.219 3.684 1.722 1.00 0.00 H new ATOM 0 HA GLU A 23 1.350 3.550 2.905 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.538 1.409 1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.916 1.071 2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.461 2.685 3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.103 1.025 4.189 1.00 0.00 H new ATOM 371 N LEU A 24 1.060 2.784 -0.261 1.00 0.00 N ATOM 372 CA LEU A 24 1.780 2.549 -1.500 1.00 0.00 C ATOM 373 C LEU A 24 2.793 3.654 -1.734 1.00 0.00 C ATOM 374 O LEU A 24 3.923 3.395 -2.130 1.00 0.00 O ATOM 375 CB LEU A 24 0.805 2.482 -2.678 1.00 0.00 C ATOM 376 CG LEU A 24 1.435 2.109 -4.017 1.00 0.00 C ATOM 377 CD1 LEU A 24 2.011 0.704 -3.965 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.412 2.231 -5.132 1.00 0.00 C ATOM 0 H LEU A 24 0.059 2.937 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 24 2.304 1.596 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.027 1.755 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.316 3.451 -2.781 1.00 0.00 H new ATOM 0 HG LEU A 24 2.252 2.801 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.455 0.457 -4.929 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.775 0.652 -3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.216 -0.007 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.875 1.962 -6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.424 1.561 -4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.050 3.258 -5.183 1.00 0.00 H new ATOM 390 N ALA A 25 2.380 4.882 -1.464 1.00 0.00 N ATOM 391 CA ALA A 25 3.252 6.035 -1.611 1.00 0.00 C ATOM 392 C ALA A 25 4.454 5.926 -0.682 1.00 0.00 C ATOM 393 O ALA A 25 5.583 6.240 -1.066 1.00 0.00 O ATOM 394 CB ALA A 25 2.475 7.306 -1.329 1.00 0.00 C ATOM 0 H ALA A 25 1.439 5.106 -1.140 1.00 0.00 H new ATOM 0 HA ALA A 25 3.621 6.066 -2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.134 8.167 -1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.646 7.389 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.086 7.276 -0.311 1.00 0.00 H new ATOM 400 N ALA A 26 4.208 5.468 0.537 1.00 0.00 N ATOM 401 CA ALA A 26 5.273 5.269 1.504 1.00 0.00 C ATOM 402 C ALA A 26 6.154 4.098 1.088 1.00 0.00 C ATOM 403 O ALA A 26 7.383 4.170 1.159 1.00 0.00 O ATOM 404 CB ALA A 26 4.692 5.041 2.890 1.00 0.00 C ATOM 0 H ALA A 26 3.278 5.227 0.879 1.00 0.00 H new ATOM 0 HA ALA A 26 5.890 6.167 1.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.502 4.893 3.604 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.102 5.909 3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.055 4.157 2.876 1.00 0.00 H new ATOM 410 N TYR A 27 5.512 3.032 0.632 1.00 0.00 N ATOM 411 CA TYR A 27 6.212 1.836 0.201 1.00 0.00 C ATOM 412 C TYR A 27 7.080 2.111 -1.018 1.00 0.00 C ATOM 413 O TYR A 27 8.260 1.771 -1.030 1.00 0.00 O ATOM 414 CB TYR A 27 5.222 0.712 -0.108 1.00 0.00 C ATOM 415 CG TYR A 27 5.868 -0.488 -0.756 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.590 -1.397 -0.004 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.767 -0.697 -2.122 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.195 -2.490 -0.594 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.364 -1.788 -2.721 1.00 0.00 C ATOM 420 CZ TYR A 27 7.079 -2.682 -1.953 1.00 0.00 C ATOM 421 OH TYR A 27 7.676 -3.773 -2.542 1.00 0.00 O ATOM 0 H TYR A 27 4.497 2.974 0.552 1.00 0.00 H new ATOM 0 HA TYR A 27 6.860 1.523 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.736 0.400 0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.441 1.095 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.682 -1.250 1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.213 0.005 -2.728 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.756 -3.190 0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.271 -1.940 -3.786 1.00 0.00 H new ATOM 0 HH TYR A 27 7.498 -3.763 -3.506 1.00 0.00 H new ATOM 431 N GLU A 28 6.499 2.732 -2.040 1.00 0.00 N ATOM 432 CA GLU A 28 7.227 3.006 -3.273 1.00 0.00 C ATOM 433 C GLU A 28 8.404 3.936 -3.006 1.00 0.00 C ATOM 434 O GLU A 28 9.405 3.900 -3.719 1.00 0.00 O ATOM 435 CB GLU A 28 6.309 3.607 -4.345 1.00 0.00 C ATOM 436 CG GLU A 28 5.260 2.635 -4.875 1.00 0.00 C ATOM 437 CD GLU A 28 4.539 3.165 -6.097 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.760 2.618 -7.201 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.761 4.134 -5.968 1.00 0.00 O ATOM 0 H GLU A 28 5.531 3.053 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 28 7.607 2.056 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.805 4.480 -3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.919 3.957 -5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.740 1.688 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.533 2.428 -4.090 1.00 0.00 H new ATOM 446 N LYS A 29 8.281 4.754 -1.967 1.00 0.00 N ATOM 447 CA LYS A 29 9.369 5.619 -1.540 1.00 0.00 C ATOM 448 C LYS A 29 10.541 4.775 -1.048 1.00 0.00 C ATOM 449 O LYS A 29 11.670 4.924 -1.517 1.00 0.00 O ATOM 450 CB LYS A 29 8.888 6.562 -0.432 1.00 0.00 C ATOM 451 CG LYS A 29 9.962 7.523 0.069 1.00 0.00 C ATOM 452 CD LYS A 29 9.429 8.461 1.149 1.00 0.00 C ATOM 453 CE LYS A 29 8.947 7.701 2.377 1.00 0.00 C ATOM 454 NZ LYS A 29 10.053 6.979 3.061 1.00 0.00 N ATOM 0 H LYS A 29 7.434 4.835 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 29 9.700 6.219 -2.387 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.041 7.140 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.526 5.967 0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.802 6.953 0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.342 8.111 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.212 9.161 1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.608 9.052 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.484 8.398 3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.178 6.988 2.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.708 6.589 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.389 6.204 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.836 7.638 3.246 1.00 0.00 H new ATOM 468 N GLU A 30 10.255 3.870 -0.116 1.00 0.00 N ATOM 469 CA GLU A 30 11.275 2.979 0.427 1.00 0.00 C ATOM 470 C GLU A 30 11.784 2.031 -0.657 1.00 0.00 C ATOM 471 O GLU A 30 12.964 1.679 -0.692 1.00 0.00 O ATOM 472 CB GLU A 30 10.720 2.175 1.608 1.00 0.00 C ATOM 473 CG GLU A 30 10.209 3.031 2.757 1.00 0.00 C ATOM 474 CD GLU A 30 9.667 2.204 3.908 1.00 0.00 C ATOM 475 OE1 GLU A 30 8.481 1.819 3.868 1.00 0.00 O ATOM 476 OE2 GLU A 30 10.428 1.939 4.863 1.00 0.00 O ATOM 0 H GLU A 30 9.324 3.735 0.279 1.00 0.00 H new ATOM 0 HA GLU A 30 12.106 3.589 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.908 1.541 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.501 1.513 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.018 3.665 3.120 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.425 3.693 2.390 1.00 0.00 H new ATOM 483 N LEU A 31 10.878 1.631 -1.541 1.00 0.00 N ATOM 484 CA LEU A 31 11.204 0.730 -2.638 1.00 0.00 C ATOM 485 C LEU A 31 12.193 1.376 -3.597 1.00 0.00 C ATOM 486 O LEU A 31 13.153 0.740 -4.032 1.00 0.00 O ATOM 487 CB LEU A 31 9.934 0.334 -3.397 1.00 0.00 C ATOM 488 CG LEU A 31 10.116 -0.790 -4.409 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.491 -2.082 -3.704 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.851 -0.970 -5.226 1.00 0.00 C ATOM 0 H LEU A 31 9.900 1.921 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 31 11.663 -0.163 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.175 0.033 -2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.550 1.212 -3.916 1.00 0.00 H new ATOM 0 HG LEU A 31 10.928 -0.524 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.617 -2.875 -4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.424 -1.941 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.701 -2.358 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.994 -1.776 -5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.022 -1.218 -4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.626 -0.045 -5.757 1.00 0.00 H new ATOM 502 N ALA A 32 11.959 2.644 -3.914 1.00 0.00 N ATOM 503 CA ALA A 32 12.826 3.388 -4.818 1.00 0.00 C ATOM 504 C ALA A 32 14.231 3.522 -4.246 1.00 0.00 C ATOM 505 O ALA A 32 15.207 3.643 -4.987 1.00 0.00 O ATOM 506 CB ALA A 32 12.234 4.758 -5.097 1.00 0.00 C ATOM 0 H ALA A 32 11.170 3.181 -3.555 1.00 0.00 H new ATOM 0 HA ALA A 32 12.898 2.835 -5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.889 5.307 -5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.252 4.643 -5.556 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.135 5.309 -4.162 1.00 0.00 H new ATOM 512 N ALA A 33 14.329 3.513 -2.925 1.00 0.00 N ATOM 513 CA ALA A 33 15.615 3.581 -2.253 1.00 0.00 C ATOM 514 C ALA A 33 16.244 2.195 -2.123 1.00 0.00 C ATOM 515 O ALA A 33 17.461 2.063 -1.995 1.00 0.00 O ATOM 516 CB ALA A 33 15.445 4.217 -0.887 1.00 0.00 C ATOM 0 H ALA A 33 13.528 3.459 -2.296 1.00 0.00 H new ATOM 0 HA ALA A 33 16.287 4.194 -2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.412 4.266 -0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.044 5.224 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.757 3.618 -0.290 1.00 0.00 H new ATOM 522 N TYR A 34 15.409 1.164 -2.161 1.00 0.00 N ATOM 523 CA TYR A 34 15.874 -0.212 -2.031 1.00 0.00 C ATOM 524 C TYR A 34 16.427 -0.719 -3.360 1.00 0.00 C ATOM 525 O TYR A 34 17.355 -1.528 -3.397 1.00 0.00 O ATOM 526 CB TYR A 34 14.725 -1.113 -1.561 1.00 0.00 C ATOM 527 CG TYR A 34 15.122 -2.557 -1.350 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.753 -3.540 -2.261 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.864 -2.936 -0.241 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.114 -4.860 -2.072 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.230 -4.255 -0.045 1.00 0.00 C ATOM 532 CZ TYR A 34 15.852 -5.211 -0.963 1.00 0.00 C ATOM 533 OH TYR A 34 16.214 -6.525 -0.773 1.00 0.00 O ATOM 0 H TYR A 34 14.400 1.256 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 34 16.673 -0.239 -1.291 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.325 -0.717 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.921 -1.072 -2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 34 14.174 -3.267 -3.131 1.00 0.00 H new ATOM 0 HD2 TYR A 34 16.161 -2.189 0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.820 -5.612 -2.789 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.809 -4.535 0.823 1.00 0.00 H new ATOM 0 HH TYR A 34 16.732 -6.605 0.055 1.00 0.00 H new