USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.708 (180deg=-0.478) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 30:sc= -0.0121 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.349 3.315 1.904 1.00 33.01 N ATOM 2 CA GLY A 1 -10.782 3.192 1.724 1.00 42.14 C ATOM 3 C GLY A 1 -11.144 2.307 0.548 1.00 51.15 C ATOM 4 O GLY A 1 -10.850 1.112 0.548 1.00 43.55 O ATOM 0 H2 GLY A 1 -9.015 2.573 2.551 1.00 33.01 H new ATOM 0 HA2 GLY A 1 -11.226 2.784 2.632 1.00 42.14 H new ATOM 0 HA3 GLY A 1 -11.213 4.182 1.576 1.00 42.14 H new ATOM 8 N ARG A 2 -11.786 2.894 -0.459 1.00 63.33 N ATOM 9 CA ARG A 2 -12.191 2.151 -1.644 1.00 72.20 C ATOM 10 C ARG A 2 -11.163 2.306 -2.762 1.00 62.30 C ATOM 11 O ARG A 2 -11.512 2.614 -3.901 1.00 51.11 O ATOM 12 CB ARG A 2 -13.563 2.628 -2.129 1.00 33.43 C ATOM 13 CG ARG A 2 -14.726 1.991 -1.388 1.00 20.05 C ATOM 14 CD ARG A 2 -15.884 2.964 -1.227 1.00 54.00 C ATOM 15 NE ARG A 2 -16.165 3.254 0.176 1.00 14.52 N ATOM 16 CZ ARG A 2 -16.860 2.448 0.969 1.00 3.21 C ATOM 17 NH1 ARG A 2 -17.343 1.306 0.498 1.00 40.30 N ATOM 18 NH2 ARG A 2 -17.074 2.780 2.234 1.00 2.25 N ATOM 0 H ARG A 2 -12.036 3.883 -0.476 1.00 63.33 H new ATOM 0 HA ARG A 2 -12.254 1.097 -1.375 1.00 72.20 H new ATOM 0 HB2 ARG A 2 -13.622 3.711 -2.018 1.00 33.43 H new ATOM 0 HB3 ARG A 2 -13.658 2.411 -3.193 1.00 33.43 H new ATOM 0 HG2 ARG A 2 -15.064 1.108 -1.930 1.00 20.05 H new ATOM 0 HG3 ARG A 2 -14.393 1.655 -0.406 1.00 20.05 H new ATOM 0 HD2 ARG A 2 -15.653 3.892 -1.750 1.00 54.00 H new ATOM 0 HD3 ARG A 2 -16.775 2.547 -1.696 1.00 54.00 H new ATOM 0 HE ARG A 2 -15.807 4.125 0.569 1.00 14.52 H new ATOM 0 HH11 ARG A 2 -17.180 1.046 -0.475 1.00 40.30 H new ATOM 0 HH12 ARG A 2 -17.877 0.688 1.109 1.00 40.30 H new ATOM 0 HH21 ARG A 2 -16.704 3.657 2.601 1.00 2.25 H new ATOM 0 HH22 ARG A 2 -17.609 2.158 2.841 1.00 2.25 H new ATOM 32 N TYR A 3 -9.896 2.089 -2.425 1.00 32.10 N ATOM 33 CA TYR A 3 -8.818 2.206 -3.399 1.00 34.53 C ATOM 34 C TYR A 3 -7.562 1.489 -2.912 1.00 21.41 C ATOM 35 O TYR A 3 -7.304 1.415 -1.710 1.00 55.22 O ATOM 36 CB TYR A 3 -8.502 3.681 -3.666 1.00 42.31 C ATOM 37 CG TYR A 3 -7.281 3.891 -4.532 1.00 11.14 C ATOM 38 CD1 TYR A 3 -7.215 3.366 -5.816 1.00 53.31 C ATOM 39 CD2 TYR A 3 -6.190 4.615 -4.063 1.00 53.25 C ATOM 40 CE1 TYR A 3 -6.099 3.556 -6.609 1.00 33.35 C ATOM 41 CE2 TYR A 3 -5.071 4.812 -4.849 1.00 2.10 C ATOM 42 CZ TYR A 3 -5.031 4.280 -6.121 1.00 5.12 C ATOM 43 OH TYR A 3 -3.919 4.472 -6.908 1.00 24.23 O ATOM 0 H TYR A 3 -9.591 1.832 -1.486 1.00 32.10 H new ATOM 0 HA TYR A 3 -9.148 1.736 -4.325 1.00 34.53 H new ATOM 0 HB2 TYR A 3 -9.362 4.147 -4.146 1.00 42.31 H new ATOM 0 HB3 TYR A 3 -8.354 4.190 -2.714 1.00 42.31 H new ATOM 0 HD1 TYR A 3 -8.050 2.800 -6.201 1.00 53.31 H new ATOM 0 HD2 TYR A 3 -6.218 5.031 -3.067 1.00 53.25 H new ATOM 0 HE1 TYR A 3 -6.063 3.140 -7.605 1.00 33.35 H new ATOM 0 HE2 TYR A 3 -4.233 5.379 -4.470 1.00 2.10 H new ATOM 0 HH TYR A 3 -3.258 5.003 -6.417 1.00 24.23 H new ATOM 53 N ARG A 4 -6.788 0.960 -3.853 1.00 61.23 N ATOM 54 CA ARG A 4 -5.560 0.247 -3.522 1.00 5.31 C ATOM 55 C ARG A 4 -4.337 1.122 -3.774 1.00 21.41 C ATOM 56 O ARG A 4 -4.142 1.630 -4.878 1.00 43.13 O ATOM 57 CB ARG A 4 -5.458 -1.042 -4.340 1.00 74.20 C ATOM 58 CG ARG A 4 -4.511 -2.070 -3.741 1.00 71.15 C ATOM 59 CD ARG A 4 -4.871 -3.480 -4.182 1.00 33.32 C ATOM 60 NE ARG A 4 -3.702 -4.224 -4.646 1.00 33.34 N ATOM 61 CZ ARG A 4 -3.096 -3.991 -5.805 1.00 12.12 C ATOM 62 NH1 ARG A 4 -3.545 -3.040 -6.612 1.00 55.13 N ATOM 63 NH2 ARG A 4 -2.038 -4.709 -6.157 1.00 15.01 N ATOM 0 H ARG A 4 -6.989 1.012 -4.852 1.00 61.23 H new ATOM 0 HA ARG A 4 -5.590 -0.005 -2.462 1.00 5.31 H new ATOM 0 HB2 ARG A 4 -6.450 -1.484 -4.431 1.00 74.20 H new ATOM 0 HB3 ARG A 4 -5.124 -0.797 -5.348 1.00 74.20 H new ATOM 0 HG2 ARG A 4 -3.488 -1.843 -4.042 1.00 71.15 H new ATOM 0 HG3 ARG A 4 -4.545 -2.008 -2.653 1.00 71.15 H new ATOM 0 HD2 ARG A 4 -5.333 -4.013 -3.351 1.00 33.32 H new ATOM 0 HD3 ARG A 4 -5.611 -3.432 -4.981 1.00 33.32 H new ATOM 0 HE ARG A 4 -3.331 -4.962 -4.048 1.00 33.34 H new ATOM 0 HH11 ARG A 4 -4.358 -2.485 -6.344 1.00 55.13 H new ATOM 0 HH12 ARG A 4 -3.078 -2.863 -7.501 1.00 55.13 H new ATOM 0 HH21 ARG A 4 -1.689 -5.441 -5.538 1.00 15.01 H new ATOM 0 HH22 ARG A 4 -1.573 -4.530 -7.047 1.00 15.01 H new ATOM 77 N ARG A 5 -3.517 1.293 -2.742 1.00 75.24 N ATOM 78 CA ARG A 5 -2.311 2.109 -2.854 1.00 63.13 C ATOM 79 C ARG A 5 -1.061 1.267 -2.616 1.00 64.44 C ATOM 80 O ARG A 5 -1.121 0.214 -1.982 1.00 3.35 O ATOM 81 CB ARG A 5 -2.360 3.265 -1.851 1.00 60.20 C ATOM 82 CG ARG A 5 -3.712 3.956 -1.785 1.00 34.30 C ATOM 83 CD ARG A 5 -3.571 5.465 -1.926 1.00 42.13 C ATOM 84 NE ARG A 5 -3.267 6.108 -0.651 1.00 65.21 N ATOM 85 CZ ARG A 5 -2.725 7.316 -0.548 1.00 30.44 C ATOM 86 NH1 ARG A 5 -2.430 8.008 -1.639 1.00 21.43 N ATOM 87 NH2 ARG A 5 -2.477 7.834 0.649 1.00 51.53 N ATOM 0 H ARG A 5 -3.664 0.879 -1.821 1.00 75.24 H new ATOM 0 HA ARG A 5 -2.267 2.514 -3.865 1.00 63.13 H new ATOM 0 HB2 ARG A 5 -2.106 2.887 -0.861 1.00 60.20 H new ATOM 0 HB3 ARG A 5 -1.599 3.999 -2.117 1.00 60.20 H new ATOM 0 HG2 ARG A 5 -4.357 3.574 -2.576 1.00 34.30 H new ATOM 0 HG3 ARG A 5 -4.197 3.721 -0.837 1.00 34.30 H new ATOM 0 HD2 ARG A 5 -2.781 5.690 -2.643 1.00 42.13 H new ATOM 0 HD3 ARG A 5 -4.495 5.879 -2.330 1.00 42.13 H new ATOM 0 HE ARG A 5 -3.483 5.602 0.208 1.00 65.21 H new ATOM 0 HH11 ARG A 5 -2.619 7.613 -2.560 1.00 21.43 H new ATOM 0 HH12 ARG A 5 -2.014 8.936 -1.558 1.00 21.43 H new ATOM 0 HH21 ARG A 5 -2.703 7.304 1.491 1.00 51.53 H new ATOM 0 HH22 ARG A 5 -2.061 8.762 0.727 1.00 51.53 H new ATOM 101 N CYS A 6 0.070 1.739 -3.129 1.00 65.03 N ATOM 102 CA CYS A 6 1.333 1.030 -2.975 1.00 32.44 C ATOM 103 C CYS A 6 2.476 2.008 -2.707 1.00 12.51 C ATOM 104 O CYS A 6 2.784 2.862 -3.541 1.00 3.20 O ATOM 105 CB CYS A 6 1.637 0.207 -4.228 1.00 25.42 C ATOM 106 SG CYS A 6 0.676 -1.337 -4.351 1.00 30.00 S ATOM 0 H CYS A 6 0.137 2.610 -3.655 1.00 65.03 H new ATOM 0 HA CYS A 6 1.242 0.359 -2.121 1.00 32.44 H new ATOM 0 HB2 CYS A 6 1.438 0.818 -5.109 1.00 25.42 H new ATOM 0 HB3 CYS A 6 2.699 -0.036 -4.242 1.00 25.42 H new ATOM 111 N ILE A 7 3.099 1.875 -1.540 1.00 75.53 N ATOM 112 CA ILE A 7 4.206 2.746 -1.165 1.00 14.11 C ATOM 113 C ILE A 7 5.518 1.970 -1.101 1.00 22.52 C ATOM 114 O ILE A 7 5.542 0.760 -0.876 1.00 42.15 O ATOM 115 CB ILE A 7 3.954 3.421 0.197 1.00 11.24 C ATOM 116 CG1 ILE A 7 3.642 2.367 1.262 1.00 70.40 C ATOM 117 CG2 ILE A 7 2.819 4.427 0.088 1.00 11.40 C ATOM 118 CD1 ILE A 7 4.006 2.800 2.665 1.00 42.11 C ATOM 0 H ILE A 7 2.856 1.174 -0.840 1.00 75.53 H new ATOM 0 HA ILE A 7 4.279 3.515 -1.934 1.00 14.11 H new ATOM 0 HB ILE A 7 4.857 3.955 0.495 1.00 11.24 H new ATOM 0 HG12 ILE A 7 2.578 2.131 1.228 1.00 70.40 H new ATOM 0 HG13 ILE A 7 4.180 1.450 1.022 1.00 70.40 H new ATOM 0 HG21 ILE A 7 2.653 4.895 1.058 1.00 11.40 H new ATOM 0 HG22 ILE A 7 3.079 5.191 -0.644 1.00 11.40 H new ATOM 0 HG23 ILE A 7 1.909 3.916 -0.229 1.00 11.40 H new ATOM 0 HD11 ILE A 7 3.757 2.004 3.367 1.00 42.11 H new ATOM 0 HD12 ILE A 7 5.075 3.008 2.716 1.00 42.11 H new ATOM 0 HD13 ILE A 7 3.448 3.700 2.924 1.00 42.11 H new ATOM 130 N PRO A 8 6.637 2.681 -1.302 1.00 61.42 N ATOM 131 CA PRO A 8 7.973 2.081 -1.271 1.00 62.43 C ATOM 132 C PRO A 8 8.381 1.651 0.134 1.00 3.44 C ATOM 133 O PRO A 8 8.352 2.448 1.072 1.00 74.12 O ATOM 134 CB PRO A 8 8.880 3.209 -1.770 1.00 1.54 C ATOM 135 CG PRO A 8 8.144 4.461 -1.443 1.00 24.13 C ATOM 136 CD PRO A 8 6.684 4.128 -1.576 1.00 65.12 C ATOM 0 HA PRO A 8 8.028 1.174 -1.873 1.00 62.43 H new ATOM 0 HB2 PRO A 8 9.852 3.182 -1.278 1.00 1.54 H new ATOM 0 HB3 PRO A 8 9.062 3.126 -2.841 1.00 1.54 H new ATOM 0 HG2 PRO A 8 8.377 4.799 -0.433 1.00 24.13 H new ATOM 0 HG3 PRO A 8 8.424 5.267 -2.121 1.00 24.13 H new ATOM 0 HD2 PRO A 8 6.077 4.691 -0.867 1.00 65.12 H new ATOM 0 HD3 PRO A 8 6.308 4.361 -2.572 1.00 65.12 H new ATOM 144 N GLY A 9 8.763 0.385 0.274 1.00 15.44 N ATOM 145 CA GLY A 9 9.172 -0.129 1.568 1.00 31.11 C ATOM 146 C GLY A 9 10.673 -0.325 1.666 1.00 72.34 C ATOM 147 O GLY A 9 11.420 0.117 0.794 1.00 55.30 O ATOM 0 H GLY A 9 8.796 -0.294 -0.486 1.00 15.44 H new ATOM 0 HA2 GLY A 9 8.847 0.559 2.348 1.00 31.11 H new ATOM 0 HA3 GLY A 9 8.672 -1.080 1.753 1.00 31.11 H new ATOM 151 N MET A 10 11.113 -0.986 2.730 1.00 12.33 N ATOM 152 CA MET A 10 12.534 -1.240 2.938 1.00 35.25 C ATOM 153 C MET A 10 12.891 -2.677 2.571 1.00 32.31 C ATOM 154 O MET A 10 14.033 -2.973 2.224 1.00 2.23 O ATOM 155 CB MET A 10 12.915 -0.964 4.394 1.00 35.22 C ATOM 156 CG MET A 10 14.348 -0.485 4.567 1.00 72.33 C ATOM 157 SD MET A 10 14.576 0.501 6.059 1.00 31.42 S ATOM 158 CE MET A 10 16.211 -0.024 6.565 1.00 73.01 C ATOM 0 H MET A 10 10.507 -1.356 3.462 1.00 12.33 H new ATOM 0 HA MET A 10 13.096 -0.569 2.288 1.00 35.25 H new ATOM 0 HB2 MET A 10 12.238 -0.214 4.802 1.00 35.22 H new ATOM 0 HB3 MET A 10 12.772 -1.874 4.977 1.00 35.22 H new ATOM 0 HG2 MET A 10 15.014 -1.348 4.601 1.00 72.33 H new ATOM 0 HG3 MET A 10 14.637 0.106 3.698 1.00 72.33 H new ATOM 0 HE1 MET A 10 16.495 0.500 7.478 1.00 73.01 H new ATOM 0 HE2 MET A 10 16.207 -1.098 6.749 1.00 73.01 H new ATOM 0 HE3 MET A 10 16.927 0.207 5.777 1.00 73.01 H new ATOM 168 N PHE A 11 11.905 -3.565 2.651 1.00 10.02 N ATOM 169 CA PHE A 11 12.116 -4.972 2.329 1.00 12.11 C ATOM 170 C PHE A 11 11.277 -5.384 1.123 1.00 13.14 C ATOM 171 O PHE A 11 11.736 -6.137 0.263 1.00 12.44 O ATOM 172 CB PHE A 11 11.767 -5.849 3.532 1.00 41.40 C ATOM 173 CG PHE A 11 12.403 -5.394 4.814 1.00 75.54 C ATOM 174 CD1 PHE A 11 13.746 -5.059 4.853 1.00 0.04 C ATOM 175 CD2 PHE A 11 11.658 -5.301 5.977 1.00 24.03 C ATOM 176 CE1 PHE A 11 14.335 -4.636 6.030 1.00 4.44 C ATOM 177 CE2 PHE A 11 12.240 -4.879 7.157 1.00 1.13 C ATOM 178 CZ PHE A 11 13.582 -4.549 7.185 1.00 41.14 C ATOM 0 H PHE A 11 10.953 -3.335 2.936 1.00 10.02 H new ATOM 0 HA PHE A 11 13.168 -5.110 2.081 1.00 12.11 H new ATOM 0 HB2 PHE A 11 10.684 -5.863 3.659 1.00 41.40 H new ATOM 0 HB3 PHE A 11 12.077 -6.873 3.326 1.00 41.40 H new ATOM 0 HD1 PHE A 11 14.340 -5.129 3.954 1.00 0.04 H new ATOM 0 HD2 PHE A 11 10.610 -5.561 5.962 1.00 24.03 H new ATOM 0 HE1 PHE A 11 15.383 -4.374 6.047 1.00 4.44 H new ATOM 0 HE2 PHE A 11 11.647 -4.807 8.057 1.00 1.13 H new ATOM 0 HZ PHE A 11 14.041 -4.224 8.107 1.00 41.14 H new ATOM 188 N ARG A 12 10.048 -4.885 1.065 1.00 4.44 N ATOM 189 CA ARG A 12 9.144 -5.204 -0.034 1.00 25.52 C ATOM 190 C ARG A 12 8.081 -4.120 -0.194 1.00 15.42 C ATOM 191 O ARG A 12 7.919 -3.262 0.674 1.00 53.45 O ATOM 192 CB ARG A 12 8.476 -6.559 0.203 1.00 44.12 C ATOM 193 CG ARG A 12 8.078 -6.796 1.651 1.00 2.31 C ATOM 194 CD ARG A 12 7.445 -8.166 1.837 1.00 13.44 C ATOM 195 NE ARG A 12 6.313 -8.126 2.759 1.00 74.11 N ATOM 196 CZ ARG A 12 6.441 -7.981 4.073 1.00 71.31 C ATOM 197 NH1 ARG A 12 7.644 -7.861 4.615 1.00 32.33 N ATOM 198 NH2 ARG A 12 5.364 -7.953 4.846 1.00 22.45 N ATOM 0 H ARG A 12 9.654 -4.258 1.766 1.00 4.44 H new ATOM 0 HA ARG A 12 9.730 -5.253 -0.952 1.00 25.52 H new ATOM 0 HB2 ARG A 12 7.589 -6.632 -0.426 1.00 44.12 H new ATOM 0 HB3 ARG A 12 9.156 -7.350 -0.112 1.00 44.12 H new ATOM 0 HG2 ARG A 12 8.957 -6.710 2.290 1.00 2.31 H new ATOM 0 HG3 ARG A 12 7.377 -6.024 1.968 1.00 2.31 H new ATOM 0 HD2 ARG A 12 7.112 -8.546 0.871 1.00 13.44 H new ATOM 0 HD3 ARG A 12 8.194 -8.863 2.213 1.00 13.44 H new ATOM 0 HE ARG A 12 5.373 -8.214 2.373 1.00 74.11 H new ATOM 0 HH11 ARG A 12 8.474 -7.880 4.023 1.00 32.33 H new ATOM 0 HH12 ARG A 12 7.740 -7.750 5.624 1.00 32.33 H new ATOM 0 HH21 ARG A 12 4.436 -8.043 4.432 1.00 22.45 H new ATOM 0 HH22 ARG A 12 5.463 -7.842 5.855 1.00 22.45 H new ATOM 212 N ALA A 13 7.361 -4.166 -1.311 1.00 43.40 N ATOM 213 CA ALA A 13 6.313 -3.191 -1.584 1.00 70.22 C ATOM 214 C ALA A 13 5.211 -3.259 -0.533 1.00 1.33 C ATOM 215 O ALA A 13 4.649 -4.323 -0.276 1.00 55.14 O ATOM 216 CB ALA A 13 5.733 -3.415 -2.974 1.00 15.34 C ATOM 0 H ALA A 13 7.485 -4.868 -2.041 1.00 43.40 H new ATOM 0 HA ALA A 13 6.757 -2.197 -1.542 1.00 70.22 H new ATOM 0 HB1 ALA A 13 4.951 -2.680 -3.165 1.00 15.34 H new ATOM 0 HB2 ALA A 13 6.522 -3.308 -3.719 1.00 15.34 H new ATOM 0 HB3 ALA A 13 5.310 -4.418 -3.035 1.00 15.34 H new ATOM 222 N TYR A 14 4.909 -2.116 0.074 1.00 3.21 N ATOM 223 CA TYR A 14 3.877 -2.047 1.101 1.00 74.43 C ATOM 224 C TYR A 14 2.611 -1.393 0.556 1.00 64.15 C ATOM 225 O TYR A 14 2.517 -0.168 0.468 1.00 23.25 O ATOM 226 CB TYR A 14 4.385 -1.267 2.315 1.00 74.23 C ATOM 227 CG TYR A 14 3.648 -1.591 3.594 1.00 31.32 C ATOM 228 CD1 TYR A 14 2.320 -1.226 3.765 1.00 64.02 C ATOM 229 CD2 TYR A 14 4.284 -2.262 4.633 1.00 31.21 C ATOM 230 CE1 TYR A 14 1.643 -1.518 4.935 1.00 75.23 C ATOM 231 CE2 TYR A 14 3.614 -2.560 5.804 1.00 31.43 C ATOM 232 CZ TYR A 14 2.294 -2.185 5.950 1.00 33.15 C ATOM 233 OH TYR A 14 1.624 -2.481 7.115 1.00 33.51 O ATOM 0 H TYR A 14 5.364 -1.226 -0.128 1.00 3.21 H new ATOM 0 HA TYR A 14 3.637 -3.065 1.407 1.00 74.43 H new ATOM 0 HB2 TYR A 14 5.446 -1.477 2.453 1.00 74.23 H new ATOM 0 HB3 TYR A 14 4.295 -0.199 2.114 1.00 74.23 H new ATOM 0 HD1 TYR A 14 1.806 -0.705 2.971 1.00 64.02 H new ATOM 0 HD2 TYR A 14 5.318 -2.555 4.523 1.00 31.21 H new ATOM 0 HE1 TYR A 14 0.610 -1.225 5.053 1.00 75.23 H new ATOM 0 HE2 TYR A 14 4.121 -3.084 6.601 1.00 31.43 H new ATOM 0 HH TYR A 14 2.226 -2.954 7.727 1.00 33.51 H new ATOM 243 N CYS A 15 1.635 -2.219 0.193 1.00 31.13 N ATOM 244 CA CYS A 15 0.373 -1.723 -0.344 1.00 24.02 C ATOM 245 C CYS A 15 -0.726 -1.777 0.715 1.00 50.13 C ATOM 246 O CYS A 15 -0.638 -2.539 1.678 1.00 61.10 O ATOM 247 CB CYS A 15 -0.042 -2.543 -1.566 1.00 44.14 C ATOM 248 SG CYS A 15 1.203 -2.579 -2.896 1.00 62.14 S ATOM 0 H CYS A 15 1.694 -3.235 0.261 1.00 31.13 H new ATOM 0 HA CYS A 15 0.516 -0.685 -0.643 1.00 24.02 H new ATOM 0 HB2 CYS A 15 -0.250 -3.565 -1.250 1.00 44.14 H new ATOM 0 HB3 CYS A 15 -0.972 -2.137 -1.964 1.00 44.14 H new ATOM 253 N TYR A 16 -1.758 -0.961 0.530 1.00 75.30 N ATOM 254 CA TYR A 16 -2.872 -0.914 1.468 1.00 24.31 C ATOM 255 C TYR A 16 -4.151 -0.459 0.773 1.00 53.11 C ATOM 256 O TYR A 16 -4.136 -0.092 -0.401 1.00 65.13 O ATOM 257 CB TYR A 16 -2.548 0.028 2.630 1.00 14.31 C ATOM 258 CG TYR A 16 -2.138 1.416 2.187 1.00 1.03 C ATOM 259 CD1 TYR A 16 -0.840 1.677 1.770 1.00 0.20 C ATOM 260 CD2 TYR A 16 -3.051 2.463 2.187 1.00 24.44 C ATOM 261 CE1 TYR A 16 -0.460 2.943 1.367 1.00 10.41 C ATOM 262 CE2 TYR A 16 -2.681 3.732 1.784 1.00 40.11 C ATOM 263 CZ TYR A 16 -1.386 3.966 1.375 1.00 32.23 C ATOM 264 OH TYR A 16 -1.012 5.230 0.974 1.00 44.40 O ATOM 0 H TYR A 16 -1.846 -0.323 -0.261 1.00 75.30 H new ATOM 0 HA TYR A 16 -3.029 -1.920 1.856 1.00 24.31 H new ATOM 0 HB2 TYR A 16 -3.421 0.105 3.278 1.00 14.31 H new ATOM 0 HB3 TYR A 16 -1.745 -0.406 3.226 1.00 14.31 H new ATOM 0 HD1 TYR A 16 -0.115 0.877 1.760 1.00 0.20 H new ATOM 0 HD2 TYR A 16 -4.066 2.282 2.507 1.00 24.44 H new ATOM 0 HE1 TYR A 16 0.555 3.130 1.048 1.00 10.41 H new ATOM 0 HE2 TYR A 16 -3.402 4.536 1.790 1.00 40.11 H new ATOM 0 HH TYR A 16 -0.298 5.163 0.306 1.00 44.40 H new ATOM 274 N MET A 17 -5.259 -0.488 1.507 1.00 25.11 N ATOM 275 CA MET A 17 -6.548 -0.079 0.963 1.00 11.34 C ATOM 276 C MET A 17 -6.974 1.272 1.530 1.00 51.31 C ATOM 277 O MET A 17 -7.565 1.344 2.608 1.00 33.12 O ATOM 278 CB MET A 17 -7.614 -1.133 1.269 1.00 24.10 C ATOM 279 CG MET A 17 -7.675 -2.251 0.241 1.00 55.21 C ATOM 280 SD MET A 17 -9.042 -3.391 0.536 1.00 33.31 S ATOM 281 CE MET A 17 -8.661 -4.688 -0.638 1.00 21.23 C ATOM 0 H MET A 17 -5.289 -0.791 2.481 1.00 25.11 H new ATOM 0 HA MET A 17 -6.443 0.017 -0.118 1.00 11.34 H new ATOM 0 HB2 MET A 17 -7.416 -1.563 2.251 1.00 24.10 H new ATOM 0 HB3 MET A 17 -8.588 -0.647 1.324 1.00 24.10 H new ATOM 0 HG2 MET A 17 -7.776 -1.819 -0.755 1.00 55.21 H new ATOM 0 HG3 MET A 17 -6.736 -2.804 0.255 1.00 55.21 H new ATOM 0 HE1 MET A 17 -9.419 -5.469 -0.576 1.00 21.23 H new ATOM 0 HE2 MET A 17 -8.649 -4.274 -1.646 1.00 21.23 H new ATOM 0 HE3 MET A 17 -7.683 -5.111 -0.408 1.00 21.23 H new ATOM 291 N ASP A 18 -6.670 2.339 0.798 1.00 22.10 N ATOM 292 CA ASP A 18 -7.021 3.685 1.229 1.00 20.41 C ATOM 293 C ASP A 18 -8.514 3.941 1.051 1.00 64.23 C ATOM 294 O ASP A 18 -8.924 4.696 0.168 1.00 11.52 O ATOM 295 CB ASP A 18 -6.216 4.722 0.442 1.00 0.14 C ATOM 296 CG ASP A 18 -6.613 6.145 0.783 1.00 25.35 C ATOM 297 OD1 ASP A 18 -6.937 6.404 1.962 1.00 14.45 O ATOM 298 OD2 ASP A 18 -6.603 7.000 -0.129 1.00 10.53 O ATOM 0 H ASP A 18 -6.181 2.296 -0.096 1.00 22.10 H new ATOM 0 HA ASP A 18 -6.779 3.775 2.288 1.00 20.41 H new ATOM 0 HB2 ASP A 18 -5.154 4.585 0.647 1.00 0.14 H new ATOM 0 HB3 ASP A 18 -6.359 4.554 -0.626 1.00 0.14 H new TER 303 ASP A 18