USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=6 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 Set 1.1: A 7 SER OG : rot 180:sc= 0.872 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 137:sc= 2 (180deg=1.01) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= 1.21 (180deg=1.02) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= 2.18 (180deg=1.13) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 1.22 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 2.440 2.487 -1.715 1.00 0.00 N ATOM 22 CA LEU A 2 2.167 2.329 -3.132 1.00 0.00 C ATOM 23 C LEU A 2 0.983 3.166 -3.640 1.00 0.00 C ATOM 24 O LEU A 2 -0.008 2.580 -4.088 1.00 0.00 O ATOM 25 CB LEU A 2 1.910 0.841 -3.499 1.00 0.00 C ATOM 26 CG LEU A 2 3.055 -0.132 -3.139 1.00 0.00 C ATOM 27 CD1 LEU A 2 2.854 -0.784 -1.762 1.00 0.00 C ATOM 28 CD2 LEU A 2 3.186 -1.231 -4.205 1.00 0.00 C ATOM 0 HA LEU A 2 3.068 2.695 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.002 0.511 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.722 0.775 -4.571 1.00 0.00 H new ATOM 0 HG LEU A 2 3.969 0.460 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.684 -1.459 -1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.815 -0.010 -0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.920 -1.346 -1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.998 -1.906 -3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.253 -1.791 -4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.400 -0.776 -5.172 1.00 0.00 H new ATOM 40 N PRO A 3 0.984 4.510 -3.697 1.00 0.00 N ATOM 41 CA PRO A 3 -0.133 5.295 -4.236 1.00 0.00 C ATOM 42 C PRO A 3 -0.240 5.145 -5.745 1.00 0.00 C ATOM 43 O PRO A 3 -1.201 5.611 -6.358 1.00 0.00 O ATOM 44 CB PRO A 3 0.223 6.736 -3.838 1.00 0.00 C ATOM 45 CG PRO A 3 1.753 6.755 -3.833 1.00 0.00 C ATOM 46 CD PRO A 3 2.099 5.369 -3.287 1.00 0.00 C ATOM 0 HA PRO A 3 -1.101 4.976 -3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.182 7.457 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.182 6.991 -2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.160 6.911 -4.832 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.147 7.550 -3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.044 5.009 -3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.205 5.387 -2.202 1.00 0.00 H new ATOM 54 N ILE A 4 0.737 4.460 -6.364 1.00 0.00 N ATOM 55 CA ILE A 4 0.768 4.053 -7.752 1.00 0.00 C ATOM 56 C ILE A 4 -0.432 3.180 -8.084 1.00 0.00 C ATOM 57 O ILE A 4 -1.083 3.383 -9.105 1.00 0.00 O ATOM 58 CB ILE A 4 2.071 3.312 -8.065 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.302 4.167 -7.663 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.116 2.944 -9.567 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.636 3.421 -7.797 1.00 0.00 C ATOM 0 H ILE A 4 1.574 4.164 -5.862 1.00 0.00 H new ATOM 0 HA ILE A 4 0.721 4.949 -8.371 1.00 0.00 H new ATOM 0 HB ILE A 4 2.104 2.393 -7.480 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.331 5.062 -8.285 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.183 4.499 -6.632 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.045 2.417 -9.785 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.269 2.302 -9.810 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.066 3.853 -10.166 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.452 4.079 -7.499 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.627 2.541 -7.154 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.778 3.112 -8.833 1.00 0.00 H new ATOM 73 N LEU A 5 -0.803 2.231 -7.196 1.00 0.00 N ATOM 74 CA LEU A 5 -1.951 1.356 -7.383 1.00 0.00 C ATOM 75 C LEU A 5 -3.272 2.109 -7.444 1.00 0.00 C ATOM 76 O LEU A 5 -4.080 1.906 -8.348 1.00 0.00 O ATOM 77 CB LEU A 5 -2.014 0.306 -6.246 1.00 0.00 C ATOM 78 CG LEU A 5 -0.774 -0.609 -6.146 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.894 -1.521 -4.916 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.561 -1.458 -7.410 1.00 0.00 C ATOM 0 H LEU A 5 -0.300 2.060 -6.325 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.810 0.866 -8.347 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.143 0.825 -5.296 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.897 -0.316 -6.392 1.00 0.00 H new ATOM 0 HG LEU A 5 0.096 0.040 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.016 -2.163 -4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.963 -0.910 -4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.789 -2.137 -5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.324 -2.082 -7.284 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.432 -2.093 -7.573 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.424 -0.802 -8.270 1.00 0.00 H new ATOM 92 N ALA A 6 -3.485 3.071 -6.522 1.00 0.00 N ATOM 93 CA ALA A 6 -4.625 3.968 -6.528 1.00 0.00 C ATOM 94 C ALA A 6 -4.658 4.859 -7.766 1.00 0.00 C ATOM 95 O ALA A 6 -5.687 5.048 -8.415 1.00 0.00 O ATOM 96 CB ALA A 6 -4.595 4.834 -5.254 1.00 0.00 C ATOM 0 H ALA A 6 -2.848 3.237 -5.743 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.529 3.359 -6.551 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.450 5.510 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.641 4.190 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.673 5.415 -5.231 1.00 0.00 H new ATOM 102 N SER A 7 -3.489 5.397 -8.170 1.00 0.00 N ATOM 103 CA SER A 7 -3.358 6.175 -9.390 1.00 0.00 C ATOM 104 C SER A 7 -3.683 5.381 -10.648 1.00 0.00 C ATOM 105 O SER A 7 -4.423 5.868 -11.503 1.00 0.00 O ATOM 106 CB SER A 7 -1.947 6.812 -9.521 1.00 0.00 C ATOM 107 OG SER A 7 -1.889 7.824 -10.540 1.00 0.00 O ATOM 0 H SER A 7 -2.617 5.297 -7.650 1.00 0.00 H new ATOM 0 HA SER A 7 -4.100 6.969 -9.303 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.659 7.248 -8.564 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.220 6.032 -9.747 1.00 0.00 H new ATOM 0 HG SER A 7 -0.983 8.194 -10.582 1.00 0.00 H new ATOM 113 N LEU A 8 -3.187 4.132 -10.782 1.00 0.00 N ATOM 114 CA LEU A 8 -3.523 3.216 -11.863 1.00 0.00 C ATOM 115 C LEU A 8 -4.994 2.834 -11.882 1.00 0.00 C ATOM 116 O LEU A 8 -5.629 2.858 -12.935 1.00 0.00 O ATOM 117 CB LEU A 8 -2.679 1.920 -11.788 1.00 0.00 C ATOM 118 CG LEU A 8 -1.184 2.104 -12.128 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.405 0.829 -11.772 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.959 2.459 -13.606 1.00 0.00 C ATOM 0 H LEU A 8 -2.525 3.734 -10.116 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.296 3.758 -12.781 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.761 1.507 -10.783 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.105 1.185 -12.471 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.817 2.941 -11.534 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.649 0.967 -12.015 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.508 0.625 -10.706 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.802 -0.011 -12.342 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.108 2.578 -13.793 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.351 1.661 -14.236 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.474 3.391 -13.839 1.00 0.00 H new ATOM 132 N ALA A 9 -5.592 2.539 -10.709 1.00 0.00 N ATOM 133 CA ALA A 9 -7.005 2.249 -10.562 1.00 0.00 C ATOM 134 C ALA A 9 -7.892 3.400 -11.022 1.00 0.00 C ATOM 135 O ALA A 9 -8.867 3.206 -11.742 1.00 0.00 O ATOM 136 CB ALA A 9 -7.311 1.904 -9.092 1.00 0.00 C ATOM 0 H ALA A 9 -5.081 2.499 -9.827 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.231 1.397 -11.204 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.373 1.686 -8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.729 1.032 -8.794 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.047 2.750 -8.457 1.00 0.00 H new ATOM 142 N ALA A 10 -7.529 4.652 -10.693 1.00 0.00 N ATOM 143 CA ALA A 10 -8.195 5.828 -11.213 1.00 0.00 C ATOM 144 C ALA A 10 -8.132 5.972 -12.740 1.00 0.00 C ATOM 145 O ALA A 10 -9.102 6.365 -13.384 1.00 0.00 O ATOM 146 CB ALA A 10 -7.605 7.080 -10.534 1.00 0.00 C ATOM 0 H ALA A 10 -6.761 4.862 -10.056 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.254 5.716 -10.979 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.101 7.971 -10.920 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.759 7.017 -9.457 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.537 7.139 -10.745 1.00 0.00 H new ATOM 152 N LYS A 11 -6.987 5.657 -13.388 1.00 0.00 N ATOM 153 CA LYS A 11 -6.916 5.704 -14.845 1.00 0.00 C ATOM 154 C LYS A 11 -7.656 4.555 -15.529 1.00 0.00 C ATOM 155 O LYS A 11 -8.374 4.753 -16.515 1.00 0.00 O ATOM 156 CB LYS A 11 -5.462 5.711 -15.402 1.00 0.00 C ATOM 157 CG LYS A 11 -4.447 6.640 -14.709 1.00 0.00 C ATOM 158 CD LYS A 11 -4.877 8.109 -14.527 1.00 0.00 C ATOM 159 CE LYS A 11 -3.931 8.908 -13.614 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.082 8.469 -12.211 1.00 0.00 N ATOM 0 H LYS A 11 -6.123 5.375 -12.926 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.403 6.651 -15.079 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.076 4.693 -15.353 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.505 5.985 -16.456 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.220 6.226 -13.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.521 6.624 -15.284 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.923 8.591 -15.503 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.884 8.137 -14.110 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.899 8.769 -13.937 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.150 9.973 -13.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.143 8.382 -11.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.646 9.168 -11.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.563 7.547 -12.186 1.00 0.00 H new ATOM 174 N PHE A 12 -7.472 3.316 -15.032 1.00 0.00 N ATOM 175 CA PHE A 12 -7.832 2.113 -15.763 1.00 0.00 C ATOM 176 C PHE A 12 -8.978 1.324 -15.163 1.00 0.00 C ATOM 177 O PHE A 12 -9.530 0.469 -15.845 1.00 0.00 O ATOM 178 CB PHE A 12 -6.613 1.157 -15.855 1.00 0.00 C ATOM 179 CG PHE A 12 -5.499 1.798 -16.637 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.280 2.122 -16.018 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.661 2.072 -18.006 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.249 2.727 -16.747 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.631 2.676 -18.739 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.426 3.006 -18.108 1.00 0.00 C ATOM 0 H PHE A 12 -7.069 3.135 -14.113 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.154 2.472 -16.740 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.264 0.905 -14.853 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.911 0.224 -16.333 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.137 1.902 -14.970 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.588 1.815 -18.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.318 2.978 -16.260 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.767 2.887 -19.790 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.633 3.476 -18.671 1.00 0.00 H new ATOM 194 N GLY A 13 -9.418 1.595 -13.919 1.00 0.00 N ATOM 195 CA GLY A 13 -10.506 0.881 -13.235 1.00 0.00 C ATOM 196 C GLY A 13 -11.796 0.678 -14.002 1.00 0.00 C ATOM 197 O GLY A 13 -12.187 -0.470 -14.202 1.00 0.00 O ATOM 0 H GLY A 13 -9.013 2.338 -13.349 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.132 -0.099 -12.939 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.741 1.423 -12.319 1.00 0.00 H new ATOM 201 N PRO A 14 -12.478 1.698 -14.520 1.00 0.00 N ATOM 202 CA PRO A 14 -13.693 1.505 -15.313 1.00 0.00 C ATOM 203 C PRO A 14 -13.411 0.933 -16.692 1.00 0.00 C ATOM 204 O PRO A 14 -14.349 0.636 -17.423 1.00 0.00 O ATOM 205 CB PRO A 14 -14.315 2.914 -15.382 1.00 0.00 C ATOM 206 CG PRO A 14 -13.147 3.871 -15.130 1.00 0.00 C ATOM 207 CD PRO A 14 -12.295 3.098 -14.126 1.00 0.00 C ATOM 0 HA PRO A 14 -14.363 0.772 -14.864 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.773 3.097 -16.354 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.097 3.038 -14.633 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.597 4.089 -16.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.485 4.825 -14.726 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.247 3.395 -14.178 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.626 3.272 -13.102 1.00 0.00 H new ATOM 215 N LYS A 15 -12.135 0.776 -17.089 1.00 0.00 N ATOM 216 CA LYS A 15 -11.768 0.212 -18.371 1.00 0.00 C ATOM 217 C LYS A 15 -11.342 -1.240 -18.207 1.00 0.00 C ATOM 218 O LYS A 15 -11.254 -1.982 -19.182 1.00 0.00 O ATOM 219 CB LYS A 15 -10.586 1.015 -18.978 1.00 0.00 C ATOM 220 CG LYS A 15 -10.866 2.526 -19.088 1.00 0.00 C ATOM 221 CD LYS A 15 -9.642 3.310 -19.594 1.00 0.00 C ATOM 222 CE LYS A 15 -9.857 4.826 -19.720 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.189 5.410 -18.402 1.00 0.00 N ATOM 0 H LYS A 15 -11.335 1.043 -16.515 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.633 0.264 -19.032 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.699 0.861 -18.364 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.360 0.622 -19.969 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.705 2.690 -19.764 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.163 2.910 -18.112 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.807 3.130 -18.917 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.352 2.916 -20.568 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.957 5.296 -20.117 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.661 5.028 -20.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.861 6.396 -18.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.219 5.382 -18.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.721 4.863 -17.652 1.00 0.00 H new ATOM 237 N LEU A 16 -11.122 -1.699 -16.954 1.00 0.00 N ATOM 238 CA LEU A 16 -10.606 -3.010 -16.589 1.00 0.00 C ATOM 239 C LEU A 16 -11.508 -4.130 -17.058 1.00 0.00 C ATOM 240 O LEU A 16 -11.063 -5.143 -17.596 1.00 0.00 O ATOM 241 CB LEU A 16 -10.376 -3.053 -15.057 1.00 0.00 C ATOM 242 CG LEU A 16 -9.569 -4.255 -14.516 1.00 0.00 C ATOM 243 CD1 LEU A 16 -8.822 -3.844 -13.236 1.00 0.00 C ATOM 244 CD2 LEU A 16 -10.440 -5.485 -14.213 1.00 0.00 C ATOM 0 H LEU A 16 -11.315 -1.122 -16.135 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.654 -3.167 -17.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.863 -2.137 -14.763 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.349 -3.046 -14.565 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.870 -4.539 -15.303 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.254 -4.694 -12.857 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.141 -3.023 -13.460 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.541 -3.523 -12.482 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.811 -6.292 -13.837 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.186 -5.226 -13.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.941 -5.810 -15.125 1.00 0.00 H new ATOM 256 N PHE A 17 -12.829 -3.916 -16.953 1.00 0.00 N ATOM 257 CA PHE A 17 -13.871 -4.801 -17.440 1.00 0.00 C ATOM 258 C PHE A 17 -13.741 -5.092 -18.931 1.00 0.00 C ATOM 259 O PHE A 17 -13.951 -6.212 -19.388 1.00 0.00 O ATOM 260 CB PHE A 17 -15.267 -4.180 -17.171 1.00 0.00 C ATOM 261 CG PHE A 17 -15.378 -3.791 -15.722 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.350 -2.437 -15.341 1.00 0.00 C ATOM 263 CD2 PHE A 17 -15.457 -4.779 -14.727 1.00 0.00 C ATOM 264 CE1 PHE A 17 -15.390 -2.080 -13.987 1.00 0.00 C ATOM 265 CE2 PHE A 17 -15.499 -4.423 -13.373 1.00 0.00 C ATOM 266 CZ PHE A 17 -15.463 -3.073 -13.003 1.00 0.00 C ATOM 0 H PHE A 17 -13.205 -3.081 -16.504 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.760 -5.742 -16.901 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.415 -3.306 -17.805 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.049 -4.895 -17.427 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.297 -1.668 -16.097 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -15.486 -5.821 -15.008 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -15.365 -1.039 -13.702 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -15.559 -5.190 -12.615 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.492 -2.798 -11.959 1.00 0.00 H new ATOM 276 N CYS A 18 -13.332 -4.089 -19.729 1.00 0.00 N ATOM 277 CA CYS A 18 -13.157 -4.231 -21.162 1.00 0.00 C ATOM 278 C CYS A 18 -11.737 -4.616 -21.551 1.00 0.00 C ATOM 279 O CYS A 18 -11.484 -5.033 -22.680 1.00 0.00 O ATOM 280 CB CYS A 18 -13.535 -2.910 -21.866 1.00 0.00 C ATOM 281 SG CYS A 18 -15.282 -2.494 -21.579 1.00 0.00 S ATOM 0 H CYS A 18 -13.115 -3.155 -19.382 1.00 0.00 H new ATOM 0 HA CYS A 18 -13.813 -5.041 -21.481 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.900 -2.104 -21.498 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.350 -2.999 -22.937 1.00 0.00 H new ATOM 286 N LEU A 19 -10.768 -4.551 -20.615 1.00 0.00 N ATOM 287 CA LEU A 19 -9.490 -5.234 -20.740 1.00 0.00 C ATOM 288 C LEU A 19 -9.660 -6.740 -20.588 1.00 0.00 C ATOM 289 O LEU A 19 -9.077 -7.534 -21.331 1.00 0.00 O ATOM 290 CB LEU A 19 -8.438 -4.722 -19.723 1.00 0.00 C ATOM 291 CG LEU A 19 -8.052 -3.234 -19.881 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.090 -2.807 -18.762 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.423 -2.930 -21.250 1.00 0.00 C ATOM 0 H LEU A 19 -10.863 -4.017 -19.751 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.120 -5.010 -21.740 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.822 -4.878 -18.715 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.537 -5.328 -19.818 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.976 -2.661 -19.810 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.828 -1.756 -18.888 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.572 -2.947 -17.795 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.186 -3.414 -18.808 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.171 -1.871 -21.308 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.519 -3.526 -21.375 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.133 -3.177 -22.039 1.00 0.00 H new ATOM 305 N VAL A 20 -10.504 -7.188 -19.633 1.00 0.00 N ATOM 306 CA VAL A 20 -10.930 -8.578 -19.529 1.00 0.00 C ATOM 307 C VAL A 20 -11.782 -8.989 -20.727 1.00 0.00 C ATOM 308 O VAL A 20 -11.428 -9.905 -21.475 1.00 0.00 O ATOM 309 CB VAL A 20 -11.691 -8.827 -18.228 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.205 -10.281 -18.148 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.752 -8.546 -17.037 1.00 0.00 C ATOM 0 H VAL A 20 -10.904 -6.583 -18.915 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.030 -9.192 -19.524 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.554 -8.162 -18.197 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.742 -10.426 -17.211 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.876 -10.476 -18.985 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.360 -10.968 -18.192 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.286 -8.721 -16.103 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.888 -9.209 -17.090 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.417 -7.509 -17.075 1.00 0.00 H new ATOM 321 N THR A 21 -12.859 -8.237 -21.016 1.00 0.00 N ATOM 322 CA THR A 21 -13.823 -8.544 -22.069 1.00 0.00 C ATOM 323 C THR A 21 -13.552 -7.668 -23.271 1.00 0.00 C ATOM 324 O THR A 21 -14.305 -6.752 -23.594 1.00 0.00 O ATOM 325 CB THR A 21 -15.273 -8.385 -21.624 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.486 -9.136 -20.437 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.247 -8.964 -22.664 1.00 0.00 C ATOM 0 H THR A 21 -13.082 -7.381 -20.508 1.00 0.00 H new ATOM 0 HA THR A 21 -13.692 -9.595 -22.325 1.00 0.00 H new ATOM 0 HB THR A 21 -15.450 -7.319 -21.484 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.417 -9.034 -20.148 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.271 -8.834 -22.315 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.118 -8.443 -23.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.043 -10.026 -22.802 1.00 0.00 H new ATOM 335 N LYS A 22 -12.399 -7.937 -23.923 1.00 0.00 N ATOM 336 CA LYS A 22 -11.925 -7.502 -25.239 1.00 0.00 C ATOM 337 C LYS A 22 -12.627 -6.317 -25.907 1.00 0.00 C ATOM 338 O LYS A 22 -13.330 -6.464 -26.905 1.00 0.00 O ATOM 339 CB LYS A 22 -11.822 -8.717 -26.210 1.00 0.00 C ATOM 340 CG LYS A 22 -10.514 -9.547 -26.174 1.00 0.00 C ATOM 341 CD LYS A 22 -10.137 -10.200 -24.829 1.00 0.00 C ATOM 342 CE LYS A 22 -9.153 -9.359 -24.006 1.00 0.00 C ATOM 343 NZ LYS A 22 -8.971 -9.928 -22.656 1.00 0.00 N ATOM 0 H LYS A 22 -11.702 -8.536 -23.479 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.942 -7.087 -25.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.654 -9.389 -25.999 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.960 -8.349 -27.227 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.592 -10.335 -26.923 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.692 -8.898 -26.478 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.043 -10.363 -24.245 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.698 -11.180 -25.018 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.192 -9.313 -24.518 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.521 -8.336 -23.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.625 -9.189 -22.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.880 -10.293 -22.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.279 -10.703 -22.696 1.00 0.00 H new ATOM 357 N LYS A 23 -12.404 -5.093 -25.384 1.00 0.00 N ATOM 358 CA LYS A 23 -12.924 -3.859 -25.951 1.00 0.00 C ATOM 359 C LYS A 23 -14.456 -3.812 -26.030 1.00 0.00 C ATOM 360 O LYS A 23 -15.050 -3.525 -27.073 1.00 0.00 O ATOM 361 CB LYS A 23 -12.263 -3.547 -27.325 1.00 0.00 C ATOM 362 CG LYS A 23 -12.455 -2.108 -27.846 1.00 0.00 C ATOM 363 CD LYS A 23 -12.462 -2.013 -29.386 1.00 0.00 C ATOM 364 CE LYS A 23 -13.853 -2.086 -30.048 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.552 -3.353 -29.733 1.00 0.00 N ATOM 0 H LYS A 23 -11.847 -4.946 -24.542 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.647 -3.068 -25.254 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.194 -3.746 -27.247 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.663 -4.239 -28.066 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.394 -1.711 -27.460 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.657 -1.477 -27.453 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.989 -1.075 -29.677 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.846 -2.819 -29.785 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.459 -1.245 -29.712 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.746 -1.990 -31.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.445 -3.398 -30.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.949 -4.158 -29.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.754 -3.394 -28.714 1.00 0.00 H new ATOM 379 N CYS A 24 -15.139 -4.105 -24.908 1.00 0.00 N ATOM 380 CA CYS A 24 -16.575 -3.939 -24.774 1.00 0.00 C ATOM 381 C CYS A 24 -17.017 -2.478 -24.697 1.00 0.00 C ATOM 382 O CYS A 24 -16.253 -1.544 -24.951 1.00 0.00 O ATOM 383 CB CYS A 24 -17.111 -4.707 -23.536 1.00 0.00 C ATOM 384 SG CYS A 24 -16.413 -4.142 -21.947 1.00 0.00 S ATOM 0 H CYS A 24 -14.692 -4.467 -24.066 1.00 0.00 H new ATOM 0 HA CYS A 24 -17.003 -4.357 -25.685 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.196 -4.605 -23.501 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.894 -5.768 -23.659 1.00 0.00 H new