USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 1.62 (180deg=1.1) USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.993 USER MOD Single : A 22 LYS NZ :NH3+ -113:sc= 2.15 (180deg=-0.453) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 2.120 1.808 -2.578 1.00 0.00 N ATOM 22 CA LEU A 2 2.533 3.032 -3.235 1.00 0.00 C ATOM 23 C LEU A 2 1.394 3.704 -4.022 1.00 0.00 C ATOM 24 O LEU A 2 0.584 3.001 -4.635 1.00 0.00 O ATOM 25 CB LEU A 2 3.730 2.783 -4.197 1.00 0.00 C ATOM 26 CG LEU A 2 5.107 2.589 -3.520 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.250 1.269 -2.745 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.221 2.675 -4.575 1.00 0.00 C ATOM 0 HA LEU A 2 2.836 3.705 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.513 1.899 -4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.800 3.625 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 2 5.193 3.390 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.244 1.213 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.498 1.227 -1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.109 0.430 -3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.189 2.538 -4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.074 1.896 -5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.191 3.652 -5.057 1.00 0.00 H new ATOM 40 N PRO A 3 1.294 5.043 -4.099 1.00 0.00 N ATOM 41 CA PRO A 3 0.130 5.746 -4.652 1.00 0.00 C ATOM 42 C PRO A 3 -0.007 5.578 -6.156 1.00 0.00 C ATOM 43 O PRO A 3 -1.008 5.993 -6.739 1.00 0.00 O ATOM 44 CB PRO A 3 0.359 7.215 -4.256 1.00 0.00 C ATOM 45 CG PRO A 3 1.874 7.331 -4.070 1.00 0.00 C ATOM 46 CD PRO A 3 2.232 5.976 -3.465 1.00 0.00 C ATOM 0 HA PRO A 3 -0.805 5.345 -4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.001 7.895 -5.029 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.174 7.466 -3.339 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.388 7.503 -5.016 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.141 8.155 -3.408 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.267 5.706 -3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.118 5.981 -2.381 1.00 0.00 H new ATOM 54 N ILE A 4 0.971 4.925 -6.809 1.00 0.00 N ATOM 55 CA ILE A 4 0.901 4.454 -8.179 1.00 0.00 C ATOM 56 C ILE A 4 -0.263 3.487 -8.361 1.00 0.00 C ATOM 57 O ILE A 4 -1.006 3.572 -9.335 1.00 0.00 O ATOM 58 CB ILE A 4 2.209 3.777 -8.592 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.451 4.657 -8.281 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.163 3.395 -10.090 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.446 6.045 -8.937 1.00 0.00 C ATOM 0 H ILE A 4 1.864 4.708 -6.366 1.00 0.00 H new ATOM 0 HA ILE A 4 0.740 5.321 -8.819 1.00 0.00 H new ATOM 0 HB ILE A 4 2.311 2.869 -7.998 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.527 4.783 -7.201 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.345 4.123 -8.603 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.100 2.914 -10.372 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.335 2.708 -10.265 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.022 4.294 -10.690 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.353 6.582 -8.660 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.406 5.935 -10.021 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.575 6.605 -8.597 1.00 0.00 H new ATOM 73 N LEU A 5 -0.498 2.587 -7.380 1.00 0.00 N ATOM 74 CA LEU A 5 -1.624 1.667 -7.369 1.00 0.00 C ATOM 75 C LEU A 5 -2.969 2.379 -7.322 1.00 0.00 C ATOM 76 O LEU A 5 -3.887 2.058 -8.073 1.00 0.00 O ATOM 77 CB LEU A 5 -1.487 0.698 -6.170 1.00 0.00 C ATOM 78 CG LEU A 5 -2.560 -0.409 -6.074 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.566 -1.328 -7.305 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.346 -1.240 -4.800 1.00 0.00 C ATOM 0 H LEU A 5 0.109 2.489 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.600 1.110 -8.306 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.507 0.224 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.512 1.282 -5.250 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.531 0.085 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.338 -2.089 -7.188 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.771 -0.738 -8.198 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.594 -1.810 -7.404 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.107 -2.018 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.358 -1.700 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.421 -0.592 -3.926 1.00 0.00 H new ATOM 92 N ALA A 6 -3.094 3.425 -6.479 1.00 0.00 N ATOM 93 CA ALA A 6 -4.264 4.280 -6.417 1.00 0.00 C ATOM 94 C ALA A 6 -4.522 5.029 -7.722 1.00 0.00 C ATOM 95 O ALA A 6 -5.649 5.103 -8.209 1.00 0.00 O ATOM 96 CB ALA A 6 -4.111 5.275 -5.251 1.00 0.00 C ATOM 0 H ALA A 6 -2.364 3.691 -5.818 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.129 3.638 -6.252 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.990 5.918 -5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.012 4.726 -4.315 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.222 5.886 -5.409 1.00 0.00 H new ATOM 102 N SER A 7 -3.460 5.564 -8.359 1.00 0.00 N ATOM 103 CA SER A 7 -3.536 6.185 -9.679 1.00 0.00 C ATOM 104 C SER A 7 -3.970 5.216 -10.774 1.00 0.00 C ATOM 105 O SER A 7 -4.850 5.512 -11.584 1.00 0.00 O ATOM 106 CB SER A 7 -2.182 6.834 -10.069 1.00 0.00 C ATOM 107 OG SER A 7 -2.316 7.698 -11.202 1.00 0.00 O ATOM 0 H SER A 7 -2.521 5.572 -7.960 1.00 0.00 H new ATOM 0 HA SER A 7 -4.304 6.955 -9.600 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.793 7.401 -9.223 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.455 6.053 -10.291 1.00 0.00 H new ATOM 0 HG SER A 7 -1.445 8.091 -11.419 1.00 0.00 H new ATOM 113 N LEU A 8 -3.410 3.988 -10.792 1.00 0.00 N ATOM 114 CA LEU A 8 -3.838 2.925 -11.684 1.00 0.00 C ATOM 115 C LEU A 8 -5.281 2.501 -11.452 1.00 0.00 C ATOM 116 O LEU A 8 -6.057 2.398 -12.395 1.00 0.00 O ATOM 117 CB LEU A 8 -2.918 1.685 -11.569 1.00 0.00 C ATOM 118 CG LEU A 8 -1.501 1.891 -12.145 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.588 0.727 -11.730 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.509 2.037 -13.675 1.00 0.00 C ATOM 0 H LEU A 8 -2.642 3.719 -10.177 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.767 3.340 -12.689 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.834 1.406 -10.519 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.389 0.848 -12.085 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.116 2.823 -11.733 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.409 0.882 -12.142 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.529 0.681 -10.643 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.996 -0.209 -12.111 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.489 2.180 -14.032 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.928 1.137 -14.124 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.115 2.898 -13.955 1.00 0.00 H new ATOM 132 N ALA A 9 -5.726 2.310 -10.198 1.00 0.00 N ATOM 133 CA ALA A 9 -7.115 2.008 -9.911 1.00 0.00 C ATOM 134 C ALA A 9 -8.072 3.118 -10.346 1.00 0.00 C ATOM 135 O ALA A 9 -9.063 2.883 -11.034 1.00 0.00 O ATOM 136 CB ALA A 9 -7.267 1.747 -8.400 1.00 0.00 C ATOM 0 H ALA A 9 -5.130 2.363 -9.372 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.385 1.123 -10.487 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.308 1.519 -8.173 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.640 0.904 -8.112 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.961 2.634 -7.845 1.00 0.00 H new ATOM 142 N ALA A 10 -7.741 4.381 -10.025 1.00 0.00 N ATOM 143 CA ALA A 10 -8.522 5.540 -10.390 1.00 0.00 C ATOM 144 C ALA A 10 -8.622 5.822 -11.885 1.00 0.00 C ATOM 145 O ALA A 10 -9.667 6.246 -12.375 1.00 0.00 O ATOM 146 CB ALA A 10 -7.945 6.774 -9.669 1.00 0.00 C ATOM 0 H ALA A 10 -6.902 4.612 -9.493 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.543 5.320 -10.077 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.526 7.656 -9.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.993 6.621 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.907 6.919 -9.969 1.00 0.00 H new ATOM 152 N LYS A 11 -7.527 5.655 -12.657 1.00 0.00 N ATOM 153 CA LYS A 11 -7.514 6.066 -14.055 1.00 0.00 C ATOM 154 C LYS A 11 -7.480 4.894 -15.029 1.00 0.00 C ATOM 155 O LYS A 11 -7.678 5.064 -16.235 1.00 0.00 O ATOM 156 CB LYS A 11 -6.312 7.016 -14.325 1.00 0.00 C ATOM 157 CG LYS A 11 -6.129 8.153 -13.291 1.00 0.00 C ATOM 158 CD LYS A 11 -7.353 9.069 -13.080 1.00 0.00 C ATOM 159 CE LYS A 11 -7.193 9.977 -11.851 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.470 10.656 -11.529 1.00 0.00 N ATOM 0 H LYS A 11 -6.654 5.241 -12.329 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.453 6.592 -14.230 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.399 6.422 -14.354 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.435 7.460 -15.313 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.862 7.708 -12.333 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.286 8.770 -13.602 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.502 9.684 -13.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.247 8.457 -12.963 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.865 9.385 -10.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.418 10.720 -12.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.339 11.264 -10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.768 11.237 -12.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.200 9.944 -11.327 1.00 0.00 H new ATOM 174 N PHE A 12 -7.251 3.655 -14.556 1.00 0.00 N ATOM 175 CA PHE A 12 -7.273 2.467 -15.395 1.00 0.00 C ATOM 176 C PHE A 12 -8.282 1.442 -14.912 1.00 0.00 C ATOM 177 O PHE A 12 -8.545 0.502 -15.648 1.00 0.00 O ATOM 178 CB PHE A 12 -5.880 1.772 -15.513 1.00 0.00 C ATOM 179 CG PHE A 12 -4.922 2.547 -16.379 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.362 3.761 -15.945 1.00 0.00 C ATOM 181 CD2 PHE A 12 -4.532 2.033 -17.628 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.474 4.473 -16.761 1.00 0.00 C ATOM 183 CE2 PHE A 12 -3.637 2.736 -18.445 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.116 3.963 -18.015 1.00 0.00 C ATOM 0 H PHE A 12 -7.046 3.461 -13.576 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.564 2.832 -16.380 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.451 1.653 -14.518 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.010 0.772 -15.926 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.620 4.149 -14.971 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.927 1.085 -17.962 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.066 5.414 -16.424 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.349 2.333 -19.405 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.439 4.515 -18.650 1.00 0.00 H new ATOM 194 N GLY A 13 -8.930 1.597 -13.736 1.00 0.00 N ATOM 195 CA GLY A 13 -9.965 0.678 -13.235 1.00 0.00 C ATOM 196 C GLY A 13 -11.086 0.280 -14.182 1.00 0.00 C ATOM 197 O GLY A 13 -11.245 -0.913 -14.444 1.00 0.00 O ATOM 0 H GLY A 13 -8.743 2.375 -13.103 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.469 -0.234 -12.903 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.418 1.133 -12.354 1.00 0.00 H new ATOM 201 N PRO A 14 -11.872 1.184 -14.770 1.00 0.00 N ATOM 202 CA PRO A 14 -12.903 0.809 -15.739 1.00 0.00 C ATOM 203 C PRO A 14 -12.291 0.308 -17.034 1.00 0.00 C ATOM 204 O PRO A 14 -12.888 -0.524 -17.713 1.00 0.00 O ATOM 205 CB PRO A 14 -13.735 2.092 -15.924 1.00 0.00 C ATOM 206 CG PRO A 14 -12.814 3.229 -15.464 1.00 0.00 C ATOM 207 CD PRO A 14 -12.001 2.580 -14.345 1.00 0.00 C ATOM 0 HA PRO A 14 -13.523 -0.020 -15.399 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.034 2.222 -16.964 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.649 2.059 -15.331 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.176 3.584 -16.273 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.381 4.088 -15.105 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.027 3.055 -14.231 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.509 2.660 -13.384 1.00 0.00 H new ATOM 215 N LYS A 15 -11.087 0.791 -17.401 1.00 0.00 N ATOM 216 CA LYS A 15 -10.356 0.302 -18.554 1.00 0.00 C ATOM 217 C LYS A 15 -9.935 -1.155 -18.392 1.00 0.00 C ATOM 218 O LYS A 15 -10.023 -1.943 -19.327 1.00 0.00 O ATOM 219 CB LYS A 15 -9.117 1.179 -18.893 1.00 0.00 C ATOM 220 CG LYS A 15 -9.425 2.687 -19.006 1.00 0.00 C ATOM 221 CD LYS A 15 -8.500 3.434 -19.992 1.00 0.00 C ATOM 222 CE LYS A 15 -6.996 3.414 -19.675 1.00 0.00 C ATOM 223 NZ LYS A 15 -6.620 4.417 -18.653 1.00 0.00 N ATOM 0 H LYS A 15 -10.605 1.534 -16.894 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.052 0.368 -19.390 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.359 1.030 -18.124 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.688 0.835 -19.834 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.460 2.815 -19.323 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.335 3.143 -18.020 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.645 3.007 -20.985 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.824 4.474 -20.042 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.715 2.421 -19.326 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.433 3.602 -20.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.724 4.137 -18.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.506 5.347 -19.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.366 4.472 -17.930 1.00 0.00 H new ATOM 237 N LEU A 16 -9.504 -1.554 -17.180 1.00 0.00 N ATOM 238 CA LEU A 16 -9.152 -2.909 -16.797 1.00 0.00 C ATOM 239 C LEU A 16 -10.321 -3.869 -16.926 1.00 0.00 C ATOM 240 O LEU A 16 -10.183 -4.951 -17.489 1.00 0.00 O ATOM 241 CB LEU A 16 -8.568 -2.898 -15.361 1.00 0.00 C ATOM 242 CG LEU A 16 -7.879 -4.198 -14.888 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.784 -3.865 -13.861 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.855 -5.209 -14.263 1.00 0.00 C ATOM 0 H LEU A 16 -9.391 -0.894 -16.410 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.393 -3.277 -17.487 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.846 -2.084 -15.292 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.375 -2.667 -14.666 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.452 -4.662 -15.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.302 -4.786 -13.531 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.042 -3.211 -14.319 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.231 -3.362 -13.003 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.308 -6.099 -13.952 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.339 -4.759 -13.396 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.611 -5.486 -14.997 1.00 0.00 H new ATOM 256 N PHE A 17 -11.533 -3.464 -16.488 1.00 0.00 N ATOM 257 CA PHE A 17 -12.755 -4.233 -16.687 1.00 0.00 C ATOM 258 C PHE A 17 -13.043 -4.470 -18.176 1.00 0.00 C ATOM 259 O PHE A 17 -13.339 -5.584 -18.619 1.00 0.00 O ATOM 260 CB PHE A 17 -13.935 -3.487 -16.005 1.00 0.00 C ATOM 261 CG PHE A 17 -15.207 -4.290 -16.056 1.00 0.00 C ATOM 262 CD1 PHE A 17 -16.196 -3.996 -17.010 1.00 0.00 C ATOM 263 CD2 PHE A 17 -15.402 -5.368 -15.178 1.00 0.00 C ATOM 264 CE1 PHE A 17 -17.360 -4.771 -17.089 1.00 0.00 C ATOM 265 CE2 PHE A 17 -16.567 -6.143 -15.252 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.545 -5.845 -16.209 1.00 0.00 C ATOM 0 H PHE A 17 -11.679 -2.588 -15.985 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.630 -5.216 -16.233 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.680 -3.275 -14.967 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.091 -2.527 -16.497 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -16.058 -3.166 -17.687 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.649 -5.602 -14.440 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -18.114 -4.541 -17.827 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -16.711 -6.969 -14.572 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.442 -6.443 -16.269 1.00 0.00 H new ATOM 276 N CYS A 18 -12.889 -3.422 -19.007 1.00 0.00 N ATOM 277 CA CYS A 18 -12.969 -3.528 -20.451 1.00 0.00 C ATOM 278 C CYS A 18 -11.901 -4.408 -21.086 1.00 0.00 C ATOM 279 O CYS A 18 -12.196 -5.144 -22.024 1.00 0.00 O ATOM 280 CB CYS A 18 -12.946 -2.139 -21.133 1.00 0.00 C ATOM 281 SG CYS A 18 -14.424 -1.166 -20.726 1.00 0.00 S ATOM 0 H CYS A 18 -12.704 -2.474 -18.678 1.00 0.00 H new ATOM 0 HA CYS A 18 -13.928 -4.016 -20.623 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.055 -1.595 -20.820 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.880 -2.265 -22.214 1.00 0.00 H new ATOM 286 N LEU A 19 -10.642 -4.369 -20.610 1.00 0.00 N ATOM 287 CA LEU A 19 -9.576 -5.267 -21.033 1.00 0.00 C ATOM 288 C LEU A 19 -9.810 -6.729 -20.668 1.00 0.00 C ATOM 289 O LEU A 19 -9.640 -7.613 -21.504 1.00 0.00 O ATOM 290 CB LEU A 19 -8.207 -4.820 -20.461 1.00 0.00 C ATOM 291 CG LEU A 19 -7.662 -3.506 -21.062 1.00 0.00 C ATOM 292 CD1 LEU A 19 -6.482 -2.986 -20.228 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.234 -3.675 -22.528 1.00 0.00 C ATOM 0 H LEU A 19 -10.342 -3.694 -19.906 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.574 -5.202 -22.121 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.300 -4.700 -19.382 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.479 -5.613 -20.632 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.473 -2.779 -21.036 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.109 -2.059 -20.664 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.813 -2.799 -19.206 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.686 -3.730 -20.221 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.857 -2.726 -22.909 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.450 -4.429 -22.593 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.091 -3.990 -23.123 1.00 0.00 H new ATOM 305 N VAL A 20 -10.255 -7.027 -19.427 1.00 0.00 N ATOM 306 CA VAL A 20 -10.604 -8.376 -18.984 1.00 0.00 C ATOM 307 C VAL A 20 -11.766 -8.945 -19.785 1.00 0.00 C ATOM 308 O VAL A 20 -11.738 -10.089 -20.250 1.00 0.00 O ATOM 309 CB VAL A 20 -10.902 -8.404 -17.484 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.464 -9.767 -17.028 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.592 -8.120 -16.722 1.00 0.00 C ATOM 0 H VAL A 20 -10.380 -6.320 -18.702 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.739 -9.014 -19.166 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.658 -7.648 -17.272 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.660 -9.739 -15.956 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.391 -9.975 -17.562 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.738 -10.551 -17.244 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.784 -8.136 -15.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.854 -8.883 -16.970 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.210 -7.140 -17.008 1.00 0.00 H new ATOM 321 N THR A 21 -12.804 -8.119 -20.038 1.00 0.00 N ATOM 322 CA THR A 21 -13.916 -8.450 -20.934 1.00 0.00 C ATOM 323 C THR A 21 -13.438 -8.689 -22.354 1.00 0.00 C ATOM 324 O THR A 21 -13.773 -9.706 -22.961 1.00 0.00 O ATOM 325 CB THR A 21 -14.971 -7.349 -20.981 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.467 -7.083 -19.676 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.186 -7.770 -21.825 1.00 0.00 C ATOM 0 H THR A 21 -12.888 -7.194 -19.617 1.00 0.00 H new ATOM 0 HA THR A 21 -14.356 -9.359 -20.525 1.00 0.00 H new ATOM 0 HB THR A 21 -14.487 -6.474 -21.414 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.817 -6.540 -19.183 1.00 0.00 H new ATOM 0 HG21 THR A 21 -16.918 -6.962 -21.837 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.864 -7.984 -22.844 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.638 -8.663 -21.392 1.00 0.00 H new ATOM 335 N LYS A 22 -12.569 -7.779 -22.840 1.00 0.00 N ATOM 336 CA LYS A 22 -11.918 -7.696 -24.138 1.00 0.00 C ATOM 337 C LYS A 22 -12.733 -6.812 -25.062 1.00 0.00 C ATOM 338 O LYS A 22 -13.605 -7.274 -25.789 1.00 0.00 O ATOM 339 CB LYS A 22 -11.512 -9.034 -24.808 1.00 0.00 C ATOM 340 CG LYS A 22 -10.441 -9.799 -24.011 1.00 0.00 C ATOM 341 CD LYS A 22 -10.469 -11.313 -24.282 1.00 0.00 C ATOM 342 CE LYS A 22 -10.766 -12.176 -23.048 1.00 0.00 C ATOM 343 NZ LYS A 22 -12.017 -11.743 -22.393 1.00 0.00 N ATOM 0 H LYS A 22 -12.281 -6.997 -22.251 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.947 -7.243 -23.938 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.395 -9.663 -24.917 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.137 -8.833 -25.812 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.456 -9.407 -24.264 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.591 -9.622 -22.946 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.222 -11.519 -25.043 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.506 -11.613 -24.696 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.848 -13.222 -23.342 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.938 -12.107 -22.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.799 -11.340 -21.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.485 -11.024 -22.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.649 -12.561 -22.277 1.00 0.00 H new ATOM 357 N LYS A 23 -12.447 -5.489 -25.037 1.00 0.00 N ATOM 358 CA LYS A 23 -13.105 -4.478 -25.853 1.00 0.00 C ATOM 359 C LYS A 23 -14.609 -4.339 -25.582 1.00 0.00 C ATOM 360 O LYS A 23 -15.436 -4.361 -26.491 1.00 0.00 O ATOM 361 CB LYS A 23 -12.815 -4.681 -27.369 1.00 0.00 C ATOM 362 CG LYS A 23 -13.060 -3.439 -28.250 1.00 0.00 C ATOM 363 CD LYS A 23 -13.263 -3.772 -29.743 1.00 0.00 C ATOM 364 CE LYS A 23 -14.620 -4.438 -30.031 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.806 -4.651 -31.486 1.00 0.00 N ATOM 0 H LYS A 23 -11.729 -5.099 -24.426 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.663 -3.530 -25.547 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.777 -4.993 -27.487 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.437 -5.497 -27.737 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.939 -2.910 -27.881 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.214 -2.760 -28.150 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.183 -2.856 -30.328 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.462 -4.433 -30.074 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.679 -5.393 -29.509 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.426 -3.813 -29.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.728 -5.101 -31.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.772 -3.735 -31.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.049 -5.266 -31.846 1.00 0.00 H new ATOM 379 N CYS A 24 -15.002 -4.177 -24.298 1.00 0.00 N ATOM 380 CA CYS A 24 -16.397 -4.098 -23.868 1.00 0.00 C ATOM 381 C CYS A 24 -17.244 -3.048 -24.576 1.00 0.00 C ATOM 382 O CYS A 24 -18.473 -3.124 -24.554 1.00 0.00 O ATOM 383 CB CYS A 24 -16.507 -3.851 -22.337 1.00 0.00 C ATOM 384 SG CYS A 24 -15.751 -2.288 -21.774 1.00 0.00 S ATOM 0 H CYS A 24 -14.339 -4.097 -23.527 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.799 -5.072 -24.145 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.560 -3.855 -22.055 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.033 -4.680 -21.812 1.00 0.00 H new