USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 7 SER OG : rot -15:sc= 1.02 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 133:sc= 1.21 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -164:sc= -0.0324 (180deg=-0.165) USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 1.32 (180deg=1.16) USER MOD Single : A 21 THR OG1 : rot 72:sc= 1.02 USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0101) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 2.02 (180deg=1.83) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.896 -0.801 -2.459 1.00 0.00 N ATOM 2 CA PHE A 1 0.776 0.051 -1.299 1.00 0.00 C ATOM 3 C PHE A 1 0.996 1.492 -1.695 1.00 0.00 C ATOM 4 O PHE A 1 0.352 2.412 -1.197 1.00 0.00 O ATOM 5 CB PHE A 1 1.782 -0.350 -0.191 1.00 0.00 C ATOM 6 CG PHE A 1 1.528 -1.765 0.246 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.405 -2.800 -0.121 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.400 -2.073 1.025 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.159 -4.120 0.280 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.150 -3.391 1.429 1.00 0.00 C ATOM 11 CZ PHE A 1 1.030 -4.415 1.055 1.00 0.00 C ATOM 0 H1 PHE A 1 0.486 -1.733 -2.249 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.389 -0.372 -3.259 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.900 -0.912 -2.706 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.230 -0.070 -0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.802 -0.253 -0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.687 0.325 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.277 -2.576 -0.718 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.281 -1.286 1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.839 -4.908 -0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.720 -3.617 2.028 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.838 -5.432 1.364 1.00 0.00 H new ATOM 21 N LEU A 2 1.939 1.727 -2.623 1.00 0.00 N ATOM 22 CA LEU A 2 2.304 3.040 -3.114 1.00 0.00 C ATOM 23 C LEU A 2 1.138 3.762 -3.808 1.00 0.00 C ATOM 24 O LEU A 2 0.355 3.112 -4.508 1.00 0.00 O ATOM 25 CB LEU A 2 3.505 2.974 -4.101 1.00 0.00 C ATOM 26 CG LEU A 2 4.882 2.655 -3.470 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.050 1.193 -3.024 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.001 3.007 -4.463 1.00 0.00 C ATOM 0 H LEU A 2 2.477 0.977 -3.057 1.00 0.00 H new ATOM 0 HA LEU A 2 2.587 3.608 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.289 2.218 -4.856 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.577 3.930 -4.619 1.00 0.00 H new ATOM 0 HG LEU A 2 4.944 3.264 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.042 1.056 -2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.294 0.951 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.934 0.534 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.969 2.781 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.877 2.421 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.952 4.069 -4.705 1.00 0.00 H new ATOM 40 N PRO A 3 0.984 5.095 -3.730 1.00 0.00 N ATOM 41 CA PRO A 3 -0.171 5.818 -4.282 1.00 0.00 C ATOM 42 C PRO A 3 -0.198 5.803 -5.801 1.00 0.00 C ATOM 43 O PRO A 3 -1.172 6.240 -6.415 1.00 0.00 O ATOM 44 CB PRO A 3 -0.023 7.241 -3.715 1.00 0.00 C ATOM 45 CG PRO A 3 1.470 7.382 -3.408 1.00 0.00 C ATOM 46 CD PRO A 3 1.843 5.979 -2.936 1.00 0.00 C ATOM 0 HA PRO A 3 -1.117 5.355 -4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.352 7.991 -4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.627 7.375 -2.817 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.039 7.679 -4.289 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.657 8.132 -2.640 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.899 5.768 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.663 5.856 -1.868 1.00 0.00 H new ATOM 54 N ILE A 4 0.850 5.251 -6.436 1.00 0.00 N ATOM 55 CA ILE A 4 0.912 4.894 -7.838 1.00 0.00 C ATOM 56 C ILE A 4 -0.195 3.907 -8.190 1.00 0.00 C ATOM 57 O ILE A 4 -0.863 4.060 -9.210 1.00 0.00 O ATOM 58 CB ILE A 4 2.280 4.299 -8.184 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.423 5.260 -7.762 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.349 3.982 -9.698 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.824 4.655 -7.924 1.00 0.00 C ATOM 0 H ILE A 4 1.718 5.036 -5.945 1.00 0.00 H new ATOM 0 HA ILE A 4 0.769 5.801 -8.425 1.00 0.00 H new ATOM 0 HB ILE A 4 2.410 3.370 -7.629 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.359 6.171 -8.357 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.279 5.548 -6.721 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.325 3.559 -9.937 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.570 3.265 -9.955 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.201 4.899 -10.269 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.573 5.382 -7.610 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.907 3.760 -7.308 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.988 4.393 -8.969 1.00 0.00 H new ATOM 73 N LEU A 5 -0.465 2.909 -7.319 1.00 0.00 N ATOM 74 CA LEU A 5 -1.528 1.932 -7.493 1.00 0.00 C ATOM 75 C LEU A 5 -2.917 2.559 -7.517 1.00 0.00 C ATOM 76 O LEU A 5 -3.719 2.298 -8.411 1.00 0.00 O ATOM 77 CB LEU A 5 -1.434 0.880 -6.361 1.00 0.00 C ATOM 78 CG LEU A 5 -2.447 -0.284 -6.432 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.316 -1.099 -7.729 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.268 -1.202 -5.213 1.00 0.00 C ATOM 0 H LEU A 5 0.070 2.770 -6.462 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.389 1.461 -8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.428 0.461 -6.365 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.563 1.390 -5.406 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.446 0.152 -6.427 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.050 -1.904 -7.728 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.491 -0.449 -8.586 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.314 -1.522 -7.793 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.984 -2.022 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.255 -1.605 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.437 -0.631 -4.300 1.00 0.00 H new ATOM 92 N ALA A 6 -3.201 3.483 -6.576 1.00 0.00 N ATOM 93 CA ALA A 6 -4.423 4.267 -6.545 1.00 0.00 C ATOM 94 C ALA A 6 -4.576 5.158 -7.774 1.00 0.00 C ATOM 95 O ALA A 6 -5.638 5.255 -8.387 1.00 0.00 O ATOM 96 CB ALA A 6 -4.443 5.122 -5.263 1.00 0.00 C ATOM 0 H ALA A 6 -2.566 3.699 -5.808 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.265 3.575 -6.551 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.358 5.713 -5.234 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.404 4.470 -4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.580 5.788 -5.257 1.00 0.00 H new ATOM 102 N SER A 7 -3.471 5.798 -8.204 1.00 0.00 N ATOM 103 CA SER A 7 -3.419 6.592 -9.423 1.00 0.00 C ATOM 104 C SER A 7 -3.706 5.784 -10.683 1.00 0.00 C ATOM 105 O SER A 7 -4.465 6.214 -11.549 1.00 0.00 O ATOM 106 CB SER A 7 -2.040 7.293 -9.560 1.00 0.00 C ATOM 107 OG SER A 7 -2.082 8.395 -10.474 1.00 0.00 O ATOM 0 H SER A 7 -2.584 5.771 -7.700 1.00 0.00 H new ATOM 0 HA SER A 7 -4.210 7.336 -9.331 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.715 7.647 -8.581 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.299 6.570 -9.899 1.00 0.00 H new ATOM 0 HG SER A 7 -2.900 8.344 -11.011 1.00 0.00 H new ATOM 113 N LEU A 8 -3.133 4.569 -10.808 1.00 0.00 N ATOM 114 CA LEU A 8 -3.441 3.619 -11.867 1.00 0.00 C ATOM 115 C LEU A 8 -4.881 3.132 -11.834 1.00 0.00 C ATOM 116 O LEU A 8 -5.537 3.071 -12.872 1.00 0.00 O ATOM 117 CB LEU A 8 -2.493 2.395 -11.818 1.00 0.00 C ATOM 118 CG LEU A 8 -1.029 2.701 -12.200 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.134 1.502 -11.856 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.877 3.061 -13.686 1.00 0.00 C ATOM 0 H LEU A 8 -2.429 4.225 -10.155 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.294 4.165 -12.799 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.512 1.977 -10.812 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.877 1.627 -12.490 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.718 3.571 -11.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.897 1.727 -12.129 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.190 1.301 -10.786 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.472 0.625 -12.408 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.171 3.268 -13.905 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.218 2.227 -14.299 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.475 3.944 -13.909 1.00 0.00 H new ATOM 132 N ALA A 9 -5.431 2.818 -10.645 1.00 0.00 N ATOM 133 CA ALA A 9 -6.817 2.425 -10.476 1.00 0.00 C ATOM 134 C ALA A 9 -7.808 3.502 -10.911 1.00 0.00 C ATOM 135 O ALA A 9 -8.758 3.229 -11.641 1.00 0.00 O ATOM 136 CB ALA A 9 -7.061 2.047 -9.002 1.00 0.00 C ATOM 0 H ALA A 9 -4.906 2.835 -9.771 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.991 1.568 -11.127 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.102 1.751 -8.870 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.410 1.217 -8.727 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.844 2.905 -8.366 1.00 0.00 H new ATOM 142 N ALA A 10 -7.571 4.775 -10.540 1.00 0.00 N ATOM 143 CA ALA A 10 -8.355 5.903 -11.008 1.00 0.00 C ATOM 144 C ALA A 10 -8.282 6.118 -12.522 1.00 0.00 C ATOM 145 O ALA A 10 -9.279 6.359 -13.201 1.00 0.00 O ATOM 146 CB ALA A 10 -7.877 7.172 -10.276 1.00 0.00 C ATOM 0 H ALA A 10 -6.820 5.037 -9.901 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.400 5.686 -10.785 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.457 8.029 -10.617 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.014 7.046 -9.202 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.822 7.340 -10.490 1.00 0.00 H new ATOM 152 N LYS A 11 -7.075 6.008 -13.110 1.00 0.00 N ATOM 153 CA LYS A 11 -6.884 6.098 -14.546 1.00 0.00 C ATOM 154 C LYS A 11 -7.522 4.962 -15.338 1.00 0.00 C ATOM 155 O LYS A 11 -8.138 5.204 -16.381 1.00 0.00 O ATOM 156 CB LYS A 11 -5.371 6.164 -14.875 1.00 0.00 C ATOM 157 CG LYS A 11 -4.740 7.513 -14.490 1.00 0.00 C ATOM 158 CD LYS A 11 -3.214 7.429 -14.310 1.00 0.00 C ATOM 159 CE LYS A 11 -2.611 8.760 -13.842 1.00 0.00 C ATOM 160 NZ LYS A 11 -1.326 8.538 -13.143 1.00 0.00 N ATOM 0 H LYS A 11 -6.211 5.854 -12.589 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.393 7.011 -14.854 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.853 5.362 -14.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.227 5.991 -15.942 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.970 8.249 -15.260 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.191 7.869 -13.564 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.978 6.650 -13.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.754 7.136 -15.254 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.455 9.415 -14.699 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.310 9.267 -13.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.615 9.205 -13.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.456 8.689 -12.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.003 7.564 -13.311 1.00 0.00 H new ATOM 174 N PHE A 12 -7.382 3.703 -14.881 1.00 0.00 N ATOM 175 CA PHE A 12 -7.671 2.541 -15.701 1.00 0.00 C ATOM 176 C PHE A 12 -8.733 1.592 -15.173 1.00 0.00 C ATOM 177 O PHE A 12 -9.156 0.724 -15.924 1.00 0.00 O ATOM 178 CB PHE A 12 -6.378 1.705 -15.908 1.00 0.00 C ATOM 179 CG PHE A 12 -5.344 2.507 -16.651 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.146 2.892 -16.025 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.558 2.872 -17.991 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.185 3.637 -16.720 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.600 3.619 -18.689 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.414 4.003 -18.052 1.00 0.00 C ATOM 0 H PHE A 12 -7.067 3.478 -13.937 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.064 2.969 -16.623 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.980 1.394 -14.942 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.610 0.797 -16.464 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.965 2.611 -14.998 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.470 2.574 -18.488 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.268 3.929 -16.229 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.776 3.898 -19.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.676 4.581 -18.588 1.00 0.00 H new ATOM 194 N GLY A 13 -9.234 1.709 -13.926 1.00 0.00 N ATOM 195 CA GLY A 13 -10.070 0.685 -13.271 1.00 0.00 C ATOM 196 C GLY A 13 -11.224 0.050 -14.035 1.00 0.00 C ATOM 197 O GLY A 13 -11.198 -1.163 -14.245 1.00 0.00 O ATOM 0 H GLY A 13 -9.067 2.527 -13.340 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.408 -0.120 -12.953 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.485 1.133 -12.368 1.00 0.00 H new ATOM 201 N PRO A 14 -12.234 0.766 -14.526 1.00 0.00 N ATOM 202 CA PRO A 14 -13.359 0.127 -15.212 1.00 0.00 C ATOM 203 C PRO A 14 -12.972 -0.211 -16.638 1.00 0.00 C ATOM 204 O PRO A 14 -13.570 -1.086 -17.261 1.00 0.00 O ATOM 205 CB PRO A 14 -14.479 1.183 -15.145 1.00 0.00 C ATOM 206 CG PRO A 14 -13.749 2.520 -14.962 1.00 0.00 C ATOM 207 CD PRO A 14 -12.545 2.133 -14.104 1.00 0.00 C ATOM 0 HA PRO A 14 -13.670 -0.816 -14.762 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.079 1.181 -16.055 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.158 0.987 -14.315 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.444 2.949 -15.917 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.378 3.260 -14.467 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.703 2.804 -14.272 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.781 2.179 -13.041 1.00 0.00 H new ATOM 215 N LYS A 15 -11.960 0.483 -17.180 1.00 0.00 N ATOM 216 CA LYS A 15 -11.398 0.242 -18.493 1.00 0.00 C ATOM 217 C LYS A 15 -10.666 -1.093 -18.527 1.00 0.00 C ATOM 218 O LYS A 15 -10.795 -1.859 -19.474 1.00 0.00 O ATOM 219 CB LYS A 15 -10.473 1.419 -18.901 1.00 0.00 C ATOM 220 CG LYS A 15 -11.182 2.788 -18.843 1.00 0.00 C ATOM 221 CD LYS A 15 -10.203 3.975 -18.828 1.00 0.00 C ATOM 222 CE LYS A 15 -10.877 5.289 -18.409 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.859 6.322 -18.123 1.00 0.00 N ATOM 0 H LYS A 15 -11.503 1.252 -16.689 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.206 0.185 -19.222 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.605 1.437 -18.242 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.103 1.250 -19.912 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.846 2.883 -19.702 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.807 2.829 -17.951 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.383 3.757 -18.144 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.767 4.094 -19.820 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.541 5.633 -19.202 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.494 5.123 -17.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.322 7.248 -18.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.364 6.086 -17.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.174 6.360 -18.904 1.00 0.00 H new ATOM 237 N LEU A 16 -9.927 -1.419 -17.447 1.00 0.00 N ATOM 238 CA LEU A 16 -9.268 -2.687 -17.199 1.00 0.00 C ATOM 239 C LEU A 16 -10.250 -3.841 -17.119 1.00 0.00 C ATOM 240 O LEU A 16 -10.050 -4.878 -17.745 1.00 0.00 O ATOM 241 CB LEU A 16 -8.413 -2.566 -15.911 1.00 0.00 C ATOM 242 CG LEU A 16 -7.406 -3.707 -15.641 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.222 -3.172 -14.820 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.025 -4.903 -14.900 1.00 0.00 C ATOM 0 H LEU A 16 -9.774 -0.754 -16.688 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.616 -2.914 -18.043 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.861 -1.627 -15.955 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.089 -2.499 -15.058 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.077 -4.064 -16.617 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.515 -3.980 -14.632 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.725 -2.376 -15.375 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.586 -2.780 -13.870 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.264 -5.667 -14.743 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.412 -4.573 -13.936 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.839 -5.318 -15.495 1.00 0.00 H new ATOM 256 N PHE A 17 -11.390 -3.663 -16.416 1.00 0.00 N ATOM 257 CA PHE A 17 -12.472 -4.638 -16.375 1.00 0.00 C ATOM 258 C PHE A 17 -13.036 -4.922 -17.772 1.00 0.00 C ATOM 259 O PHE A 17 -13.228 -6.068 -18.187 1.00 0.00 O ATOM 260 CB PHE A 17 -13.581 -4.120 -15.419 1.00 0.00 C ATOM 261 CG PHE A 17 -14.615 -5.178 -15.143 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.381 -6.160 -14.167 1.00 0.00 C ATOM 263 CD2 PHE A 17 -15.816 -5.210 -15.871 1.00 0.00 C ATOM 264 CE1 PHE A 17 -15.331 -7.160 -13.922 1.00 0.00 C ATOM 265 CE2 PHE A 17 -16.765 -6.212 -15.633 1.00 0.00 C ATOM 266 CZ PHE A 17 -16.523 -7.186 -14.656 1.00 0.00 C ATOM 0 H PHE A 17 -11.574 -2.828 -15.861 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.080 -5.583 -16.000 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.131 -3.797 -14.480 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.062 -3.246 -15.859 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.461 -6.144 -13.601 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.009 -4.456 -16.620 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -15.144 -7.910 -13.168 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -17.683 -6.234 -16.202 1.00 0.00 H new ATOM 0 HZ PHE A 17 -17.256 -7.957 -14.469 1.00 0.00 H new ATOM 276 N CYS A 18 -13.244 -3.865 -18.579 1.00 0.00 N ATOM 277 CA CYS A 18 -13.577 -4.008 -19.983 1.00 0.00 C ATOM 278 C CYS A 18 -12.508 -4.675 -20.834 1.00 0.00 C ATOM 279 O CYS A 18 -12.849 -5.467 -21.705 1.00 0.00 O ATOM 280 CB CYS A 18 -13.977 -2.660 -20.632 1.00 0.00 C ATOM 281 SG CYS A 18 -15.680 -2.195 -20.206 1.00 0.00 S ATOM 0 H CYS A 18 -13.183 -2.897 -18.264 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.434 -4.682 -19.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.292 -1.879 -20.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.879 -2.733 -21.715 1.00 0.00 H new ATOM 286 N LEU A 19 -11.206 -4.395 -20.628 1.00 0.00 N ATOM 287 CA LEU A 19 -10.104 -5.076 -21.299 1.00 0.00 C ATOM 288 C LEU A 19 -10.031 -6.567 -20.995 1.00 0.00 C ATOM 289 O LEU A 19 -9.869 -7.374 -21.908 1.00 0.00 O ATOM 290 CB LEU A 19 -8.740 -4.418 -20.977 1.00 0.00 C ATOM 291 CG LEU A 19 -8.534 -3.033 -21.628 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.318 -2.326 -21.011 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.363 -3.133 -23.152 1.00 0.00 C ATOM 0 H LEU A 19 -10.895 -3.674 -19.977 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.317 -4.969 -22.363 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.645 -4.316 -19.896 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.942 -5.084 -21.306 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.432 -2.447 -21.431 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.187 -1.351 -21.481 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.478 -2.194 -19.941 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.425 -2.930 -21.173 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.221 -2.136 -23.568 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.493 -3.749 -23.381 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.253 -3.585 -23.589 1.00 0.00 H new ATOM 305 N VAL A 20 -10.224 -6.970 -19.719 1.00 0.00 N ATOM 306 CA VAL A 20 -10.357 -8.364 -19.294 1.00 0.00 C ATOM 307 C VAL A 20 -11.541 -9.033 -19.979 1.00 0.00 C ATOM 308 O VAL A 20 -11.463 -10.160 -20.463 1.00 0.00 O ATOM 309 CB VAL A 20 -10.467 -8.469 -17.773 1.00 0.00 C ATOM 310 CG1 VAL A 20 -10.794 -9.907 -17.316 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.124 -8.035 -17.152 1.00 0.00 C ATOM 0 H VAL A 20 -10.292 -6.311 -18.944 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.454 -8.893 -19.597 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.280 -7.822 -17.443 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -10.863 -9.936 -16.229 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -11.745 -10.219 -17.749 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.005 -10.582 -17.648 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.186 -8.104 -16.066 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.329 -8.688 -17.512 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -8.907 -7.006 -17.438 1.00 0.00 H new ATOM 321 N THR A 21 -12.657 -8.297 -20.134 1.00 0.00 N ATOM 322 CA THR A 21 -13.845 -8.731 -20.875 1.00 0.00 C ATOM 323 C THR A 21 -13.673 -8.526 -22.387 1.00 0.00 C ATOM 324 O THR A 21 -14.584 -8.121 -23.106 1.00 0.00 O ATOM 325 CB THR A 21 -15.118 -8.031 -20.392 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.158 -7.971 -18.970 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.374 -8.827 -20.784 1.00 0.00 C ATOM 0 H THR A 21 -12.755 -7.363 -19.736 1.00 0.00 H new ATOM 0 HA THR A 21 -13.954 -9.797 -20.678 1.00 0.00 H new ATOM 0 HB THR A 21 -15.104 -7.041 -20.847 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.499 -7.320 -18.651 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.262 -8.305 -20.427 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.420 -8.922 -21.869 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.331 -9.819 -20.334 1.00 0.00 H new ATOM 335 N LYS A 22 -12.451 -8.790 -22.906 1.00 0.00 N ATOM 336 CA LYS A 22 -12.040 -8.784 -24.306 1.00 0.00 C ATOM 337 C LYS A 22 -12.306 -7.466 -25.039 1.00 0.00 C ATOM 338 O LYS A 22 -12.680 -7.433 -26.210 1.00 0.00 O ATOM 339 CB LYS A 22 -12.615 -10.028 -25.051 1.00 0.00 C ATOM 340 CG LYS A 22 -11.679 -10.734 -26.063 1.00 0.00 C ATOM 341 CD LYS A 22 -11.325 -9.899 -27.310 1.00 0.00 C ATOM 342 CE LYS A 22 -10.550 -10.636 -28.409 1.00 0.00 C ATOM 343 NZ LYS A 22 -11.418 -11.632 -29.078 1.00 0.00 N ATOM 0 H LYS A 22 -11.671 -9.031 -22.294 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.953 -8.862 -24.310 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.920 -10.760 -24.303 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.516 -9.719 -25.581 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.756 -11.007 -25.552 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.151 -11.662 -26.387 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.249 -9.513 -27.740 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.737 -9.038 -26.992 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.177 -9.920 -29.141 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.681 -11.133 -27.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.893 -12.086 -29.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.712 -12.354 -28.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.259 -11.157 -29.462 1.00 0.00 H new ATOM 357 N LYS A 23 -12.093 -6.332 -24.344 1.00 0.00 N ATOM 358 CA LYS A 23 -12.449 -4.999 -24.802 1.00 0.00 C ATOM 359 C LYS A 23 -13.951 -4.836 -24.996 1.00 0.00 C ATOM 360 O LYS A 23 -14.448 -4.802 -26.121 1.00 0.00 O ATOM 361 CB LYS A 23 -11.635 -4.504 -26.035 1.00 0.00 C ATOM 362 CG LYS A 23 -11.352 -2.984 -26.098 1.00 0.00 C ATOM 363 CD LYS A 23 -12.538 -2.008 -26.291 1.00 0.00 C ATOM 364 CE LYS A 23 -13.180 -1.982 -27.693 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.468 -2.705 -27.714 1.00 0.00 N ATOM 0 H LYS A 23 -11.655 -6.331 -23.423 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.154 -4.336 -23.989 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.681 -5.032 -26.051 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.173 -4.791 -26.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.843 -2.705 -25.175 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.649 -2.813 -26.914 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.311 -2.261 -25.565 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.195 -1.001 -26.053 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.337 -0.949 -28.003 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.498 -2.431 -28.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.904 -2.610 -28.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.305 -3.711 -27.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.103 -2.303 -26.995 1.00 0.00 H new ATOM 379 N CYS A 24 -14.731 -4.731 -23.904 1.00 0.00 N ATOM 380 CA CYS A 24 -16.168 -4.500 -23.993 1.00 0.00 C ATOM 381 C CYS A 24 -16.553 -3.083 -24.435 1.00 0.00 C ATOM 382 O CYS A 24 -16.048 -2.518 -25.416 1.00 0.00 O ATOM 383 CB CYS A 24 -16.893 -4.837 -22.659 1.00 0.00 C ATOM 384 SG CYS A 24 -16.557 -3.682 -21.283 1.00 0.00 S ATOM 0 H CYS A 24 -14.379 -4.804 -22.949 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.501 -5.181 -24.776 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.967 -4.857 -22.842 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.603 -5.841 -22.349 1.00 0.00 H new TER 389 CYS A 24