USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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 180:sc= 0.888 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -125:sc= 2.02 (180deg=-0.478) USER MOD Single : A 1 PHE N :NH3+ -113:sc= 0.195 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 1.32 (180deg=1.19) USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.04 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= 0.667 (180deg=0.291) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 6.048 3.371 -0.587 1.00 0.00 N ATOM 2 CA PHE A 1 4.715 2.845 -0.691 1.00 0.00 C ATOM 3 C PHE A 1 4.359 2.763 -2.169 1.00 0.00 C ATOM 4 O PHE A 1 5.143 3.151 -3.033 1.00 0.00 O ATOM 5 CB PHE A 1 3.727 3.713 0.147 1.00 0.00 C ATOM 6 CG PHE A 1 2.344 3.121 0.242 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.151 1.852 0.812 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.236 3.808 -0.283 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.876 1.272 0.843 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.039 3.231 -0.256 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.219 1.961 0.306 1.00 0.00 C ATOM 0 H1 PHE A 1 6.683 2.637 -0.214 1.00 0.00 H new ATOM 0 H2 PHE A 1 6.378 3.669 -1.527 1.00 0.00 H new ATOM 0 H3 PHE A 1 6.049 4.189 0.056 1.00 0.00 H new ATOM 0 HA PHE A 1 4.645 1.841 -0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.129 3.841 1.152 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.660 4.706 -0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.992 1.319 1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.370 4.790 -0.711 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.738 0.294 1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.883 3.765 -0.668 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.202 1.513 0.325 1.00 0.00 H new ATOM 21 N LEU A 2 3.162 2.245 -2.514 1.00 0.00 N ATOM 22 CA LEU A 2 2.725 2.084 -3.888 1.00 0.00 C ATOM 23 C LEU A 2 1.554 3.004 -4.269 1.00 0.00 C ATOM 24 O LEU A 2 0.512 2.487 -4.683 1.00 0.00 O ATOM 25 CB LEU A 2 2.311 0.612 -4.179 1.00 0.00 C ATOM 26 CG LEU A 2 3.435 -0.439 -4.020 1.00 0.00 C ATOM 27 CD1 LEU A 2 3.552 -0.989 -2.589 1.00 0.00 C ATOM 28 CD2 LEU A 2 3.200 -1.612 -4.986 1.00 0.00 C ATOM 0 H LEU A 2 2.476 1.928 -1.829 1.00 0.00 H new ATOM 0 HA LEU A 2 3.586 2.364 -4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.491 0.345 -3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.926 0.556 -5.197 1.00 0.00 H new ATOM 0 HG LEU A 2 4.368 0.074 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.358 -1.721 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.767 -0.171 -1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.614 -1.465 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.996 -2.347 -4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.240 -2.078 -4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.197 -1.244 -6.012 1.00 0.00 H new ATOM 40 N PRO A 3 1.605 4.348 -4.248 1.00 0.00 N ATOM 41 CA PRO A 3 0.470 5.186 -4.645 1.00 0.00 C ATOM 42 C PRO A 3 0.243 5.140 -6.147 1.00 0.00 C ATOM 43 O PRO A 3 -0.783 5.614 -6.632 1.00 0.00 O ATOM 44 CB PRO A 3 0.885 6.592 -4.180 1.00 0.00 C ATOM 45 CG PRO A 3 2.413 6.579 -4.266 1.00 0.00 C ATOM 46 CD PRO A 3 2.755 5.156 -3.829 1.00 0.00 C ATOM 0 HA PRO A 3 -0.473 4.857 -4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.457 7.365 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.545 6.792 -3.164 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.765 6.789 -5.276 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.863 7.324 -3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.675 4.808 -4.299 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.907 5.099 -2.751 1.00 0.00 H new ATOM 54 N ILE A 4 1.178 4.537 -6.907 1.00 0.00 N ATOM 55 CA ILE A 4 1.068 4.244 -8.321 1.00 0.00 C ATOM 56 C ILE A 4 -0.125 3.344 -8.604 1.00 0.00 C ATOM 57 O ILE A 4 -0.881 3.584 -9.542 1.00 0.00 O ATOM 58 CB ILE A 4 2.342 3.604 -8.876 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.615 4.391 -8.475 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.244 3.525 -10.418 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.343 3.823 -7.249 1.00 0.00 C ATOM 0 H ILE A 4 2.070 4.232 -6.517 1.00 0.00 H new ATOM 0 HA ILE A 4 0.921 5.199 -8.826 1.00 0.00 H new ATOM 0 HB ILE A 4 2.427 2.605 -8.448 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.303 4.402 -9.320 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.341 5.427 -8.274 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.150 3.069 -10.817 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.381 2.921 -10.697 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.132 4.529 -10.827 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.222 4.430 -7.034 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.673 3.837 -6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.651 2.797 -7.452 1.00 0.00 H new ATOM 73 N LEU A 5 -0.364 2.320 -7.756 1.00 0.00 N ATOM 74 CA LEU A 5 -1.481 1.401 -7.894 1.00 0.00 C ATOM 75 C LEU A 5 -2.835 2.091 -7.788 1.00 0.00 C ATOM 76 O LEU A 5 -3.700 1.931 -8.646 1.00 0.00 O ATOM 77 CB LEU A 5 -1.358 0.293 -6.819 1.00 0.00 C ATOM 78 CG LEU A 5 -2.436 -0.813 -6.864 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.448 -1.568 -8.203 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.222 -1.800 -5.707 1.00 0.00 C ATOM 0 H LEU A 5 0.229 2.118 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.434 0.970 -8.894 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.379 -0.176 -6.919 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.388 0.763 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.405 -0.325 -6.761 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.223 -2.334 -8.182 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.651 -0.868 -9.014 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.478 -2.038 -8.364 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.986 -2.577 -5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.236 -2.256 -5.795 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.292 -1.269 -4.758 1.00 0.00 H new ATOM 92 N ALA A 6 -3.014 2.962 -6.773 1.00 0.00 N ATOM 93 CA ALA A 6 -4.192 3.796 -6.616 1.00 0.00 C ATOM 94 C ALA A 6 -4.365 4.790 -7.759 1.00 0.00 C ATOM 95 O ALA A 6 -5.451 4.983 -8.306 1.00 0.00 O ATOM 96 CB ALA A 6 -4.099 4.547 -5.273 1.00 0.00 C ATOM 0 H ALA A 6 -2.324 3.097 -6.034 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.066 3.145 -6.631 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.980 5.176 -5.146 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.047 3.827 -4.456 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.204 5.170 -5.265 1.00 0.00 H new ATOM 102 N SER A 7 -3.252 5.420 -8.190 1.00 0.00 N ATOM 103 CA SER A 7 -3.227 6.349 -9.308 1.00 0.00 C ATOM 104 C SER A 7 -3.650 5.717 -10.626 1.00 0.00 C ATOM 105 O SER A 7 -4.443 6.305 -11.366 1.00 0.00 O ATOM 106 CB SER A 7 -1.821 6.995 -9.469 1.00 0.00 C ATOM 107 OG SER A 7 -1.817 8.118 -10.361 1.00 0.00 O ATOM 0 H SER A 7 -2.339 5.286 -7.756 1.00 0.00 H new ATOM 0 HA SER A 7 -3.960 7.119 -9.066 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.460 7.314 -8.491 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.122 6.244 -9.837 1.00 0.00 H new ATOM 0 HG SER A 7 -0.910 8.484 -10.422 1.00 0.00 H new ATOM 113 N LEU A 8 -3.161 4.499 -10.937 1.00 0.00 N ATOM 114 CA LEU A 8 -3.606 3.703 -12.066 1.00 0.00 C ATOM 115 C LEU A 8 -5.042 3.222 -11.936 1.00 0.00 C ATOM 116 O LEU A 8 -5.824 3.368 -12.871 1.00 0.00 O ATOM 117 CB LEU A 8 -2.688 2.474 -12.280 1.00 0.00 C ATOM 118 CG LEU A 8 -1.264 2.818 -12.765 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.378 1.564 -12.723 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.256 3.418 -14.180 1.00 0.00 C ATOM 0 H LEU A 8 -2.430 4.044 -10.389 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.552 4.369 -12.927 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.616 1.922 -11.343 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.155 1.809 -13.006 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.866 3.575 -12.089 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.625 1.816 -13.067 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.328 1.188 -11.701 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.802 0.797 -13.371 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.231 3.642 -14.474 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.686 2.703 -14.881 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.845 4.335 -14.190 1.00 0.00 H new ATOM 132 N ALA A 9 -5.455 2.693 -10.765 1.00 0.00 N ATOM 133 CA ALA A 9 -6.790 2.163 -10.539 1.00 0.00 C ATOM 134 C ALA A 9 -7.891 3.194 -10.750 1.00 0.00 C ATOM 135 O ALA A 9 -8.879 2.944 -11.437 1.00 0.00 O ATOM 136 CB ALA A 9 -6.882 1.590 -9.112 1.00 0.00 C ATOM 0 H ALA A 9 -4.851 2.627 -9.946 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.949 1.379 -11.279 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.883 1.193 -8.943 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.150 0.791 -8.993 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.678 2.380 -8.389 1.00 0.00 H new ATOM 142 N ALA A 10 -7.692 4.426 -10.247 1.00 0.00 N ATOM 143 CA ALA A 10 -8.581 5.548 -10.470 1.00 0.00 C ATOM 144 C ALA A 10 -8.756 5.927 -11.942 1.00 0.00 C ATOM 145 O ALA A 10 -9.814 6.370 -12.378 1.00 0.00 O ATOM 146 CB ALA A 10 -8.048 6.759 -9.680 1.00 0.00 C ATOM 0 H ALA A 10 -6.888 4.659 -9.664 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.569 5.245 -10.124 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.706 7.614 -9.837 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.016 6.515 -8.618 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.044 7.006 -10.026 1.00 0.00 H new ATOM 152 N LYS A 11 -7.702 5.763 -12.764 1.00 0.00 N ATOM 153 CA LYS A 11 -7.718 6.202 -14.146 1.00 0.00 C ATOM 154 C LYS A 11 -8.008 5.071 -15.123 1.00 0.00 C ATOM 155 O LYS A 11 -8.213 5.323 -16.315 1.00 0.00 O ATOM 156 CB LYS A 11 -6.344 6.836 -14.485 1.00 0.00 C ATOM 157 CG LYS A 11 -6.053 8.087 -13.637 1.00 0.00 C ATOM 158 CD LYS A 11 -4.614 8.608 -13.809 1.00 0.00 C ATOM 159 CE LYS A 11 -4.215 9.669 -12.774 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.205 9.066 -11.428 1.00 0.00 N ATOM 0 H LYS A 11 -6.827 5.324 -12.478 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.524 6.928 -14.252 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.557 6.099 -14.324 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.320 7.102 -15.542 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.754 8.876 -13.910 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.227 7.856 -12.586 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.922 7.768 -13.741 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.506 9.029 -14.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.230 10.071 -13.011 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.916 10.504 -12.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.821 9.616 -10.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.552 8.087 -11.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.235 9.069 -11.054 1.00 0.00 H new ATOM 174 N PHE A 12 -8.071 3.808 -14.652 1.00 0.00 N ATOM 175 CA PHE A 12 -8.175 2.652 -15.528 1.00 0.00 C ATOM 176 C PHE A 12 -9.047 1.526 -14.996 1.00 0.00 C ATOM 177 O PHE A 12 -9.268 0.563 -15.721 1.00 0.00 O ATOM 178 CB PHE A 12 -6.776 2.037 -15.834 1.00 0.00 C ATOM 179 CG PHE A 12 -5.985 2.915 -16.763 1.00 0.00 C ATOM 180 CD1 PHE A 12 -5.023 3.811 -16.269 1.00 0.00 C ATOM 181 CD2 PHE A 12 -6.182 2.827 -18.152 1.00 0.00 C ATOM 182 CE1 PHE A 12 -4.287 4.623 -17.142 1.00 0.00 C ATOM 183 CE2 PHE A 12 -5.446 3.633 -19.030 1.00 0.00 C ATOM 184 CZ PHE A 12 -4.501 4.535 -18.524 1.00 0.00 C ATOM 0 H PHE A 12 -8.050 3.576 -13.659 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.644 3.056 -16.425 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.225 1.899 -14.903 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.900 1.050 -16.280 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.849 3.875 -15.205 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.908 2.131 -18.546 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.556 5.315 -16.751 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.607 3.559 -20.095 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.938 5.162 -19.199 1.00 0.00 H new ATOM 194 N GLY A 13 -9.624 1.601 -13.777 1.00 0.00 N ATOM 195 CA GLY A 13 -10.498 0.560 -13.213 1.00 0.00 C ATOM 196 C GLY A 13 -11.615 0.007 -14.087 1.00 0.00 C ATOM 197 O GLY A 13 -11.626 -1.197 -14.343 1.00 0.00 O ATOM 0 H GLY A 13 -9.492 2.397 -13.153 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.867 -0.276 -12.910 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.952 0.961 -12.307 1.00 0.00 H new ATOM 201 N PRO A 14 -12.550 0.792 -14.624 1.00 0.00 N ATOM 202 CA PRO A 14 -13.612 0.253 -15.474 1.00 0.00 C ATOM 203 C PRO A 14 -13.077 -0.080 -16.853 1.00 0.00 C ATOM 204 O PRO A 14 -13.639 -0.924 -17.547 1.00 0.00 O ATOM 205 CB PRO A 14 -14.670 1.372 -15.508 1.00 0.00 C ATOM 206 CG PRO A 14 -13.900 2.651 -15.160 1.00 0.00 C ATOM 207 CD PRO A 14 -12.847 2.154 -14.170 1.00 0.00 C ATOM 0 HA PRO A 14 -14.030 -0.681 -15.100 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.136 1.446 -16.491 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.468 1.183 -14.790 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.445 3.102 -16.042 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.549 3.405 -14.715 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.957 2.783 -14.185 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.225 2.161 -13.148 1.00 0.00 H new ATOM 215 N LYS A 15 -11.976 0.567 -17.277 1.00 0.00 N ATOM 216 CA LYS A 15 -11.292 0.264 -18.519 1.00 0.00 C ATOM 217 C LYS A 15 -10.672 -1.125 -18.496 1.00 0.00 C ATOM 218 O LYS A 15 -10.724 -1.844 -19.484 1.00 0.00 O ATOM 219 CB LYS A 15 -10.211 1.319 -18.862 1.00 0.00 C ATOM 220 CG LYS A 15 -10.762 2.753 -18.960 1.00 0.00 C ATOM 221 CD LYS A 15 -9.639 3.782 -19.172 1.00 0.00 C ATOM 222 CE LYS A 15 -10.109 5.235 -19.047 1.00 0.00 C ATOM 223 NZ LYS A 15 -8.943 6.112 -18.804 1.00 0.00 N ATOM 0 H LYS A 15 -11.541 1.324 -16.749 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.052 0.292 -19.299 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.431 1.289 -18.101 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.742 1.053 -19.809 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.472 2.814 -19.785 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.310 2.995 -18.049 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.849 3.600 -18.444 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.203 3.633 -20.160 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.624 5.541 -19.957 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.824 5.328 -18.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.271 7.081 -18.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.411 5.763 -17.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.326 6.110 -19.641 1.00 0.00 H new ATOM 237 N LEU A 16 -10.103 -1.550 -17.350 1.00 0.00 N ATOM 238 CA LEU A 16 -9.569 -2.882 -17.123 1.00 0.00 C ATOM 239 C LEU A 16 -10.632 -3.963 -17.262 1.00 0.00 C ATOM 240 O LEU A 16 -10.432 -4.961 -17.952 1.00 0.00 O ATOM 241 CB LEU A 16 -8.891 -2.916 -15.728 1.00 0.00 C ATOM 242 CG LEU A 16 -7.978 -4.129 -15.432 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.931 -3.743 -14.375 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.742 -5.371 -14.944 1.00 0.00 C ATOM 0 H LEU A 16 -10.006 -0.943 -16.536 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.827 -3.100 -17.892 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.299 -2.008 -15.615 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.672 -2.884 -14.968 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.506 -4.394 -16.378 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.289 -4.600 -14.169 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.325 -2.917 -14.748 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.435 -3.438 -13.458 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.037 -6.181 -14.757 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.274 -5.132 -14.023 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.457 -5.681 -15.706 1.00 0.00 H new ATOM 256 N PHE A 17 -11.832 -3.742 -16.681 1.00 0.00 N ATOM 257 CA PHE A 17 -12.986 -4.617 -16.840 1.00 0.00 C ATOM 258 C PHE A 17 -13.411 -4.739 -18.308 1.00 0.00 C ATOM 259 O PHE A 17 -13.646 -5.829 -18.837 1.00 0.00 O ATOM 260 CB PHE A 17 -14.149 -4.074 -15.964 1.00 0.00 C ATOM 261 CG PHE A 17 -15.318 -5.020 -15.938 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.276 -6.181 -15.150 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.455 -4.769 -16.725 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.352 -7.078 -15.145 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.532 -5.665 -16.726 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.479 -6.820 -15.935 1.00 0.00 C ATOM 0 H PHE A 17 -12.016 -2.936 -16.083 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.717 -5.621 -16.512 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.792 -3.910 -14.947 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.473 -3.107 -16.349 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.407 -6.384 -14.542 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.499 -3.878 -17.334 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.312 -7.967 -14.533 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.401 -5.466 -17.335 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.308 -7.512 -15.934 1.00 0.00 H new ATOM 276 N CYS A 18 -13.444 -3.605 -19.036 1.00 0.00 N ATOM 277 CA CYS A 18 -13.635 -3.608 -20.474 1.00 0.00 C ATOM 278 C CYS A 18 -12.542 -4.339 -21.241 1.00 0.00 C ATOM 279 O CYS A 18 -12.849 -5.132 -22.121 1.00 0.00 O ATOM 280 CB CYS A 18 -13.773 -2.175 -21.041 1.00 0.00 C ATOM 281 SG CYS A 18 -15.374 -1.433 -20.609 1.00 0.00 S ATOM 0 H CYS A 18 -13.338 -2.674 -18.633 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.565 -4.156 -20.622 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.967 -1.551 -20.655 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.664 -2.201 -22.125 1.00 0.00 H new ATOM 286 N LEU A 19 -11.246 -4.147 -20.925 1.00 0.00 N ATOM 287 CA LEU A 19 -10.131 -4.823 -21.578 1.00 0.00 C ATOM 288 C LEU A 19 -10.160 -6.339 -21.444 1.00 0.00 C ATOM 289 O LEU A 19 -9.961 -7.048 -22.429 1.00 0.00 O ATOM 290 CB LEU A 19 -8.767 -4.286 -21.075 1.00 0.00 C ATOM 291 CG LEU A 19 -8.420 -2.869 -21.580 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.236 -2.295 -20.788 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.105 -2.850 -23.085 1.00 0.00 C ATOM 0 H LEU A 19 -10.950 -3.502 -20.192 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.250 -4.594 -22.637 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.771 -4.280 -19.985 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.981 -4.974 -21.387 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.300 -2.246 -21.421 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.003 -1.296 -21.155 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.497 -2.241 -19.731 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.367 -2.940 -20.915 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.867 -1.832 -23.394 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.253 -3.499 -23.287 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.972 -3.205 -23.643 1.00 0.00 H new ATOM 305 N VAL A 20 -10.492 -6.871 -20.247 1.00 0.00 N ATOM 306 CA VAL A 20 -10.742 -8.296 -20.020 1.00 0.00 C ATOM 307 C VAL A 20 -11.891 -8.796 -20.891 1.00 0.00 C ATOM 308 O VAL A 20 -11.836 -9.856 -21.511 1.00 0.00 O ATOM 309 CB VAL A 20 -11.018 -8.573 -18.542 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.426 -10.042 -18.303 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.742 -8.263 -17.734 1.00 0.00 C ATOM 0 H VAL A 20 -10.593 -6.306 -19.404 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.843 -8.843 -20.304 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.845 -7.939 -18.222 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.614 -10.199 -17.241 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.331 -10.265 -18.868 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.622 -10.701 -18.631 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.925 -8.456 -16.677 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.927 -8.897 -18.083 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.471 -7.216 -17.870 1.00 0.00 H new ATOM 321 N THR A 21 -12.941 -7.970 -21.040 1.00 0.00 N ATOM 322 CA THR A 21 -14.101 -8.240 -21.887 1.00 0.00 C ATOM 323 C THR A 21 -13.852 -7.804 -23.340 1.00 0.00 C ATOM 324 O THR A 21 -14.757 -7.427 -24.080 1.00 0.00 O ATOM 325 CB THR A 21 -15.368 -7.564 -21.350 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.452 -7.690 -19.935 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.638 -8.250 -21.878 1.00 0.00 C ATOM 0 H THR A 21 -13.002 -7.073 -20.558 1.00 0.00 H new ATOM 0 HA THR A 21 -14.254 -9.319 -21.869 1.00 0.00 H new ATOM 0 HB THR A 21 -15.305 -6.524 -21.670 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.834 -7.057 -19.513 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.517 -7.745 -21.478 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.654 -8.198 -22.967 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.645 -9.294 -21.565 1.00 0.00 H new ATOM 335 N LYS A 22 -12.580 -7.811 -23.801 1.00 0.00 N ATOM 336 CA LYS A 22 -12.147 -7.582 -25.178 1.00 0.00 C ATOM 337 C LYS A 22 -12.464 -6.183 -25.734 1.00 0.00 C ATOM 338 O LYS A 22 -12.681 -5.980 -26.935 1.00 0.00 O ATOM 339 CB LYS A 22 -12.637 -8.737 -26.102 1.00 0.00 C ATOM 340 CG LYS A 22 -11.769 -8.986 -27.351 1.00 0.00 C ATOM 341 CD LYS A 22 -12.328 -10.071 -28.296 1.00 0.00 C ATOM 342 CE LYS A 22 -12.305 -11.492 -27.712 1.00 0.00 C ATOM 343 NZ LYS A 22 -12.783 -12.473 -28.718 1.00 0.00 N ATOM 0 H LYS A 22 -11.792 -7.988 -23.178 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.057 -7.597 -25.162 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.678 -9.656 -25.518 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.655 -8.518 -26.424 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.670 -8.052 -27.904 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.767 -9.276 -27.033 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.355 -9.815 -28.557 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.752 -10.062 -29.221 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.293 -11.747 -27.399 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.934 -11.537 -26.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.762 -13.429 -28.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.757 -12.238 -28.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.166 -12.441 -29.555 1.00 0.00 H new ATOM 357 N LYS A 23 -12.436 -5.184 -24.827 1.00 0.00 N ATOM 358 CA LYS A 23 -12.723 -3.757 -24.954 1.00 0.00 C ATOM 359 C LYS A 23 -14.196 -3.446 -24.712 1.00 0.00 C ATOM 360 O LYS A 23 -14.631 -2.327 -24.965 1.00 0.00 O ATOM 361 CB LYS A 23 -12.306 -3.077 -26.289 1.00 0.00 C ATOM 362 CG LYS A 23 -10.848 -3.297 -26.733 1.00 0.00 C ATOM 363 CD LYS A 23 -10.602 -2.904 -28.205 1.00 0.00 C ATOM 364 CE LYS A 23 -10.874 -4.006 -29.250 1.00 0.00 C ATOM 365 NZ LYS A 23 -12.281 -4.471 -29.221 1.00 0.00 N ATOM 0 H LYS A 23 -12.176 -5.399 -23.864 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.087 -3.332 -24.177 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.964 -3.439 -27.079 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.479 -2.005 -26.197 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.187 -2.715 -26.091 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.585 -4.346 -26.594 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.228 -2.044 -28.441 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.566 -2.581 -28.307 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.639 -3.627 -30.245 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.210 -4.851 -29.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.486 -5.012 -30.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.429 -5.078 -28.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.917 -3.650 -29.168 1.00 0.00 H new ATOM 379 N CYS A 24 -14.986 -4.415 -24.197 1.00 0.00 N ATOM 380 CA CYS A 24 -16.437 -4.362 -24.019 1.00 0.00 C ATOM 381 C CYS A 24 -17.224 -3.664 -25.121 1.00 0.00 C ATOM 382 O CYS A 24 -17.364 -4.205 -26.220 1.00 0.00 O ATOM 383 CB CYS A 24 -16.889 -3.891 -22.605 1.00 0.00 C ATOM 384 SG CYS A 24 -16.447 -2.178 -22.167 1.00 0.00 S ATOM 0 H CYS A 24 -14.596 -5.302 -23.879 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.706 -5.414 -24.110 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.972 -3.997 -22.535 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.455 -4.560 -21.863 1.00 0.00 H new TER 389 CYS A 24