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= 0.712 (180deg=-0.487) 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 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.337 3.325 1.894 1.00 4.24 N ATOM 2 CA GLY A 1 -10.773 3.207 1.715 1.00 34.41 C ATOM 3 C GLY A 1 -11.139 2.316 0.546 1.00 74.05 C ATOM 4 O GLY A 1 -10.855 1.119 0.555 1.00 52.31 O ATOM 0 H2 GLY A 1 -9.007 2.586 2.546 1.00 4.24 H new ATOM 0 HA2 GLY A 1 -11.218 2.807 2.626 1.00 34.41 H new ATOM 0 HA3 GLY A 1 -11.200 4.198 1.560 1.00 34.41 H new ATOM 8 N ARG A 2 -11.773 2.901 -0.465 1.00 62.25 N ATOM 9 CA ARG A 2 -12.181 2.151 -1.648 1.00 45.14 C ATOM 10 C ARG A 2 -11.156 2.300 -2.768 1.00 3.42 C ATOM 11 O ARG A 2 -11.508 2.599 -3.909 1.00 25.20 O ATOM 12 CB ARG A 2 -13.553 2.627 -2.130 1.00 53.31 C ATOM 13 CG ARG A 2 -14.552 2.849 -1.006 1.00 55.32 C ATOM 14 CD ARG A 2 -15.968 2.510 -1.443 1.00 41.31 C ATOM 15 NE ARG A 2 -16.614 1.573 -0.526 1.00 34.23 N ATOM 16 CZ ARG A 2 -17.830 1.077 -0.718 1.00 14.53 C ATOM 17 NH1 ARG A 2 -18.529 1.424 -1.789 1.00 72.41 N ATOM 18 NH2 ARG A 2 -18.349 0.228 0.161 1.00 21.31 N ATOM 0 H ARG A 2 -12.015 3.891 -0.489 1.00 62.25 H new ATOM 0 HA ARG A 2 -12.244 1.097 -1.376 1.00 45.14 H new ATOM 0 HB2 ARG A 2 -13.431 3.557 -2.685 1.00 53.31 H new ATOM 0 HB3 ARG A 2 -13.959 1.892 -2.825 1.00 53.31 H new ATOM 0 HG2 ARG A 2 -14.278 2.235 -0.148 1.00 55.32 H new ATOM 0 HG3 ARG A 2 -14.510 3.888 -0.680 1.00 55.32 H new ATOM 0 HD2 ARG A 2 -16.558 3.425 -1.502 1.00 41.31 H new ATOM 0 HD3 ARG A 2 -15.945 2.080 -2.444 1.00 41.31 H new ATOM 0 HE ARG A 2 -16.102 1.284 0.308 1.00 34.23 H new ATOM 0 HH11 ARG A 2 -18.133 2.074 -2.468 1.00 72.41 H new ATOM 0 HH12 ARG A 2 -19.463 1.041 -1.934 1.00 72.41 H new ATOM 0 HH21 ARG A 2 -17.813 -0.044 0.985 1.00 21.31 H new ATOM 0 HH22 ARG A 2 -19.284 -0.152 0.012 1.00 21.31 H new ATOM 32 N TYR A 3 -9.888 2.089 -2.434 1.00 23.52 N ATOM 33 CA TYR A 3 -8.811 2.205 -3.409 1.00 51.10 C ATOM 34 C TYR A 3 -7.557 1.485 -2.923 1.00 51.11 C ATOM 35 O TYR A 3 -7.296 1.412 -1.722 1.00 34.23 O ATOM 36 CB TYR A 3 -8.496 3.675 -3.683 1.00 73.21 C ATOM 37 CG TYR A 3 -7.279 3.881 -4.557 1.00 64.31 C ATOM 38 CD1 TYR A 3 -7.227 3.356 -5.842 1.00 13.43 C ATOM 39 CD2 TYR A 3 -6.185 4.605 -4.099 1.00 52.40 C ATOM 40 CE1 TYR A 3 -6.116 3.540 -6.644 1.00 72.30 C ATOM 41 CE2 TYR A 3 -5.072 4.796 -4.896 1.00 44.33 C ATOM 42 CZ TYR A 3 -5.043 4.262 -6.167 1.00 62.31 C ATOM 43 OH TYR A 3 -3.937 4.451 -6.963 1.00 3.32 O ATOM 0 H TYR A 3 -9.581 1.837 -1.495 1.00 23.52 H new ATOM 0 HA TYR A 3 -9.142 1.735 -4.335 1.00 51.10 H new ATOM 0 HB2 TYR A 3 -9.359 4.140 -4.160 1.00 73.21 H new ATOM 0 HB3 TYR A 3 -8.342 4.188 -2.734 1.00 73.21 H new ATOM 0 HD1 TYR A 3 -8.068 2.795 -6.221 1.00 13.43 H new ATOM 0 HD2 TYR A 3 -6.205 5.025 -3.104 1.00 52.40 H new ATOM 0 HE1 TYR A 3 -6.089 3.120 -7.639 1.00 72.30 H new ATOM 0 HE2 TYR A 3 -4.229 5.361 -4.525 1.00 44.33 H new ATOM 0 HH TYR A 3 -3.271 4.982 -6.478 1.00 3.32 H new ATOM 53 N ARG A 4 -6.784 0.955 -3.866 1.00 1.04 N ATOM 54 CA ARG A 4 -5.557 0.242 -3.534 1.00 0.14 C ATOM 55 C ARG A 4 -4.334 1.127 -3.761 1.00 24.11 C ATOM 56 O ARG A 4 -4.126 1.645 -4.859 1.00 63.42 O ATOM 57 CB ARG A 4 -5.440 -1.031 -4.374 1.00 44.22 C ATOM 58 CG ARG A 4 -4.458 -2.047 -3.809 1.00 35.23 C ATOM 59 CD ARG A 4 -3.619 -2.681 -4.908 1.00 2.21 C ATOM 60 NE ARG A 4 -3.353 -4.093 -4.647 1.00 34.51 N ATOM 61 CZ ARG A 4 -4.283 -5.039 -4.717 1.00 32.23 C ATOM 62 NH1 ARG A 4 -5.531 -4.728 -5.036 1.00 71.51 N ATOM 63 NH2 ARG A 4 -3.963 -6.303 -4.466 1.00 43.40 N ATOM 0 H ARG A 4 -6.986 1.006 -4.865 1.00 1.04 H new ATOM 0 HA ARG A 4 -5.598 -0.028 -2.479 1.00 0.14 H new ATOM 0 HB2 ARG A 4 -6.423 -1.495 -4.454 1.00 44.22 H new ATOM 0 HB3 ARG A 4 -5.131 -0.762 -5.384 1.00 44.22 H new ATOM 0 HG2 ARG A 4 -3.804 -1.560 -3.086 1.00 35.23 H new ATOM 0 HG3 ARG A 4 -5.004 -2.823 -3.273 1.00 35.23 H new ATOM 0 HD2 ARG A 4 -4.135 -2.580 -5.863 1.00 2.21 H new ATOM 0 HD3 ARG A 4 -2.674 -2.145 -4.998 1.00 2.21 H new ATOM 0 HE ARG A 4 -2.403 -4.367 -4.398 1.00 34.51 H new ATOM 0 HH11 ARG A 4 -5.781 -3.758 -5.229 1.00 71.51 H new ATOM 0 HH12 ARG A 4 -6.241 -5.458 -5.088 1.00 71.51 H new ATOM 0 HH21 ARG A 4 -3.004 -6.547 -4.220 1.00 43.40 H new ATOM 0 HH22 ARG A 4 -4.676 -7.030 -4.519 1.00 43.40 H new ATOM 77 N ARG A 5 -3.531 1.294 -2.718 1.00 31.35 N ATOM 78 CA ARG A 5 -2.331 2.118 -2.802 1.00 33.44 C ATOM 79 C ARG A 5 -1.075 1.277 -2.584 1.00 51.54 C ATOM 80 O ARG A 5 -1.128 0.215 -1.961 1.00 23.53 O ATOM 81 CB ARG A 5 -2.386 3.246 -1.770 1.00 24.31 C ATOM 82 CG ARG A 5 -3.752 3.903 -1.657 1.00 71.32 C ATOM 83 CD ARG A 5 -3.633 5.407 -1.469 1.00 3.34 C ATOM 84 NE ARG A 5 -2.917 6.042 -2.571 1.00 2.22 N ATOM 85 CZ ARG A 5 -2.872 7.357 -2.759 1.00 71.30 C ATOM 86 NH1 ARG A 5 -3.500 8.170 -1.920 1.00 33.44 N ATOM 87 NH2 ARG A 5 -2.201 7.860 -3.786 1.00 33.15 N ATOM 0 H ARG A 5 -3.688 0.870 -1.804 1.00 31.35 H new ATOM 0 HA ARG A 5 -2.289 2.550 -3.802 1.00 33.44 H new ATOM 0 HB2 ARG A 5 -2.101 2.849 -0.795 1.00 24.31 H new ATOM 0 HB3 ARG A 5 -1.648 4.004 -2.033 1.00 24.31 H new ATOM 0 HG2 ARG A 5 -4.334 3.692 -2.554 1.00 71.32 H new ATOM 0 HG3 ARG A 5 -4.296 3.472 -0.816 1.00 71.32 H new ATOM 0 HD2 ARG A 5 -4.629 5.842 -1.386 1.00 3.34 H new ATOM 0 HD3 ARG A 5 -3.115 5.615 -0.533 1.00 3.34 H new ATOM 0 HE ARG A 5 -2.424 5.443 -3.234 1.00 2.22 H new ATOM 0 HH11 ARG A 5 -4.018 7.786 -1.130 1.00 33.44 H new ATOM 0 HH12 ARG A 5 -3.465 9.179 -2.065 1.00 33.44 H new ATOM 0 HH21 ARG A 5 -1.718 7.237 -4.434 1.00 33.15 H new ATOM 0 HH22 ARG A 5 -2.168 8.869 -3.928 1.00 33.15 H new ATOM 101 N CYS A 6 0.050 1.757 -3.101 1.00 42.12 N ATOM 102 CA CYS A 6 1.317 1.049 -2.966 1.00 14.14 C ATOM 103 C CYS A 6 2.460 2.025 -2.697 1.00 73.25 C ATOM 104 O CYS A 6 2.759 2.887 -3.524 1.00 71.44 O ATOM 105 CB CYS A 6 1.609 0.238 -4.228 1.00 15.54 C ATOM 106 SG CYS A 6 0.662 -1.312 -4.355 1.00 5.12 S ATOM 0 H CYS A 6 0.110 2.634 -3.618 1.00 42.12 H new ATOM 0 HA CYS A 6 1.236 0.370 -2.117 1.00 14.14 H new ATOM 0 HB2 CYS A 6 1.394 0.855 -5.101 1.00 15.54 H new ATOM 0 HB3 CYS A 6 2.673 0.004 -4.258 1.00 15.54 H new ATOM 111 N ILE A 7 3.092 1.883 -1.538 1.00 13.21 N ATOM 112 CA ILE A 7 4.201 2.749 -1.163 1.00 32.52 C ATOM 113 C ILE A 7 5.511 1.973 -1.102 1.00 44.42 C ATOM 114 O ILE A 7 5.534 0.761 -0.880 1.00 64.45 O ATOM 115 CB ILE A 7 3.953 3.423 0.201 1.00 33.13 C ATOM 116 CG1 ILE A 7 3.638 2.369 1.264 1.00 10.52 C ATOM 117 CG2 ILE A 7 2.820 4.431 0.095 1.00 41.44 C ATOM 118 CD1 ILE A 7 3.799 2.873 2.681 1.00 71.21 C ATOM 0 H ILE A 7 2.855 1.176 -0.842 1.00 13.21 H new ATOM 0 HA ILE A 7 4.273 3.518 -1.932 1.00 32.52 H new ATOM 0 HB ILE A 7 4.858 3.953 0.498 1.00 33.13 H new ATOM 0 HG12 ILE A 7 2.615 2.019 1.125 1.00 10.52 H new ATOM 0 HG13 ILE A 7 4.291 1.509 1.116 1.00 10.52 H new ATOM 0 HG21 ILE A 7 2.657 4.898 1.066 1.00 41.44 H new ATOM 0 HG22 ILE A 7 3.081 5.196 -0.637 1.00 41.44 H new ATOM 0 HG23 ILE A 7 1.909 3.923 -0.221 1.00 41.44 H new ATOM 0 HD11 ILE A 7 3.559 2.073 3.381 1.00 71.21 H new ATOM 0 HD12 ILE A 7 4.828 3.196 2.838 1.00 71.21 H new ATOM 0 HD13 ILE A 7 3.126 3.714 2.847 1.00 71.21 H new ATOM 130 N PRO A 8 6.632 2.682 -1.304 1.00 23.53 N ATOM 131 CA PRO A 8 7.968 2.080 -1.274 1.00 60.41 C ATOM 132 C PRO A 8 8.377 1.647 0.130 1.00 52.33 C ATOM 133 O PRO A 8 8.351 2.442 1.068 1.00 1.32 O ATOM 134 CB PRO A 8 8.875 3.207 -1.773 1.00 22.44 C ATOM 135 CG PRO A 8 8.140 4.460 -1.444 1.00 24.20 C ATOM 136 CD PRO A 8 6.680 4.129 -1.573 1.00 72.44 C ATOM 0 HA PRO A 8 8.021 1.173 -1.877 1.00 60.41 H new ATOM 0 HB2 PRO A 8 9.848 3.179 -1.282 1.00 22.44 H new ATOM 0 HB3 PRO A 8 9.056 3.124 -2.845 1.00 22.44 H new ATOM 0 HG2 PRO A 8 8.376 4.797 -0.435 1.00 24.20 H new ATOM 0 HG3 PRO A 8 8.419 5.266 -2.123 1.00 24.20 H new ATOM 0 HD2 PRO A 8 6.076 4.690 -0.860 1.00 72.44 H new ATOM 0 HD3 PRO A 8 6.301 4.366 -2.567 1.00 72.44 H new ATOM 144 N GLY A 9 8.757 0.379 0.264 1.00 11.14 N ATOM 145 CA GLY A 9 9.168 -0.137 1.558 1.00 64.33 C ATOM 146 C GLY A 9 10.668 -0.327 1.656 1.00 51.13 C ATOM 147 O GLY A 9 11.415 0.115 0.783 1.00 41.41 O ATOM 0 H GLY A 9 8.788 -0.298 -0.498 1.00 11.14 H new ATOM 0 HA2 GLY A 9 8.840 0.548 2.340 1.00 64.33 H new ATOM 0 HA3 GLY A 9 8.671 -1.090 1.740 1.00 64.33 H new ATOM 151 N MET A 10 11.112 -0.984 2.722 1.00 65.23 N ATOM 152 CA MET A 10 12.532 -1.231 2.931 1.00 13.35 C ATOM 153 C MET A 10 12.896 -2.667 2.565 1.00 52.40 C ATOM 154 O MET A 10 14.040 -2.960 2.217 1.00 51.24 O ATOM 155 CB MET A 10 12.913 -0.953 4.386 1.00 30.42 C ATOM 156 CG MET A 10 14.344 -0.470 4.559 1.00 4.43 C ATOM 157 SD MET A 10 14.550 1.266 4.117 1.00 1.04 S ATOM 158 CE MET A 10 15.452 1.872 5.541 1.00 74.42 C ATOM 0 H MET A 10 10.507 -1.355 3.455 1.00 65.23 H new ATOM 0 HA MET A 10 13.090 -0.556 2.281 1.00 13.35 H new ATOM 0 HB2 MET A 10 12.234 -0.204 4.794 1.00 30.42 H new ATOM 0 HB3 MET A 10 12.772 -1.863 4.970 1.00 30.42 H new ATOM 0 HG2 MET A 10 14.650 -0.616 5.595 1.00 4.43 H new ATOM 0 HG3 MET A 10 15.006 -1.079 3.943 1.00 4.43 H new ATOM 0 HE1 MET A 10 15.656 2.936 5.417 1.00 74.42 H new ATOM 0 HE2 MET A 10 14.857 1.719 6.441 1.00 74.42 H new ATOM 0 HE3 MET A 10 16.394 1.331 5.633 1.00 74.42 H new ATOM 168 N PHE A 11 11.914 -3.560 2.646 1.00 61.45 N ATOM 169 CA PHE A 11 12.130 -4.964 2.325 1.00 0.51 C ATOM 170 C PHE A 11 11.290 -5.382 1.122 1.00 45.14 C ATOM 171 O PHE A 11 11.748 -6.135 0.263 1.00 42.44 O ATOM 172 CB PHE A 11 11.788 -5.844 3.529 1.00 23.24 C ATOM 173 CG PHE A 11 12.427 -5.384 4.807 1.00 11.05 C ATOM 174 CD1 PHE A 11 13.698 -5.814 5.157 1.00 23.31 C ATOM 175 CD2 PHE A 11 11.759 -4.520 5.662 1.00 54.31 C ATOM 176 CE1 PHE A 11 14.288 -5.392 6.332 1.00 12.14 C ATOM 177 CE2 PHE A 11 12.345 -4.095 6.839 1.00 55.12 C ATOM 178 CZ PHE A 11 13.612 -4.531 7.173 1.00 62.24 C ATOM 0 H PHE A 11 10.961 -3.335 2.931 1.00 61.45 H new ATOM 0 HA PHE A 11 13.183 -5.095 2.075 1.00 0.51 H new ATOM 0 HB2 PHE A 11 10.706 -5.863 3.659 1.00 23.24 H new ATOM 0 HB3 PHE A 11 12.102 -6.867 3.322 1.00 23.24 H new ATOM 0 HD1 PHE A 11 14.233 -6.487 4.503 1.00 23.31 H new ATOM 0 HD2 PHE A 11 10.768 -4.175 5.405 1.00 54.31 H new ATOM 0 HE1 PHE A 11 15.278 -5.735 6.593 1.00 12.14 H new ATOM 0 HE2 PHE A 11 11.813 -3.423 7.496 1.00 55.12 H new ATOM 0 HZ PHE A 11 14.074 -4.199 8.091 1.00 62.24 H new ATOM 188 N ARG A 12 10.057 -4.889 1.069 1.00 0.32 N ATOM 189 CA ARG A 12 9.151 -5.212 -0.029 1.00 62.02 C ATOM 190 C ARG A 12 8.088 -4.130 -0.191 1.00 62.23 C ATOM 191 O ARG A 12 7.926 -3.269 0.673 1.00 13.45 O ATOM 192 CB ARG A 12 8.483 -6.567 0.216 1.00 12.25 C ATOM 193 CG ARG A 12 8.088 -6.799 1.667 1.00 15.43 C ATOM 194 CD ARG A 12 7.313 -8.096 1.832 1.00 43.13 C ATOM 195 NE ARG A 12 7.758 -8.856 2.997 1.00 51.31 N ATOM 196 CZ ARG A 12 8.897 -9.538 3.036 1.00 63.30 C ATOM 197 NH1 ARG A 12 9.702 -9.554 1.983 1.00 32.11 N ATOM 198 NH2 ARG A 12 9.234 -10.205 4.132 1.00 22.20 N ATOM 0 H ARG A 12 9.662 -4.265 1.772 1.00 0.32 H new ATOM 0 HA ARG A 12 9.735 -5.264 -0.948 1.00 62.02 H new ATOM 0 HB2 ARG A 12 7.594 -6.643 -0.410 1.00 12.25 H new ATOM 0 HB3 ARG A 12 9.162 -7.359 -0.098 1.00 12.25 H new ATOM 0 HG2 ARG A 12 8.983 -6.827 2.289 1.00 15.43 H new ATOM 0 HG3 ARG A 12 7.482 -5.964 2.018 1.00 15.43 H new ATOM 0 HD2 ARG A 12 6.250 -7.873 1.929 1.00 43.13 H new ATOM 0 HD3 ARG A 12 7.431 -8.705 0.936 1.00 43.13 H new ATOM 0 HE ARG A 12 7.162 -8.863 3.825 1.00 51.31 H new ATOM 0 HH11 ARG A 12 9.448 -9.041 1.139 1.00 32.11 H new ATOM 0 HH12 ARG A 12 10.576 -10.079 2.017 1.00 32.11 H new ATOM 0 HH21 ARG A 12 8.618 -10.194 4.945 1.00 22.20 H new ATOM 0 HH22 ARG A 12 10.109 -10.729 4.162 1.00 22.20 H new ATOM 212 N ALA A 13 7.364 -4.182 -1.305 1.00 10.13 N ATOM 213 CA ALA A 13 6.315 -3.207 -1.580 1.00 54.35 C ATOM 214 C ALA A 13 5.216 -3.271 -0.525 1.00 74.10 C ATOM 215 O ALA A 13 4.662 -4.337 -0.256 1.00 11.11 O ATOM 216 CB ALA A 13 5.732 -3.438 -2.967 1.00 3.21 C ATOM 0 H ALA A 13 7.485 -4.888 -2.031 1.00 10.13 H new ATOM 0 HA ALA A 13 6.759 -2.212 -1.545 1.00 54.35 H new ATOM 0 HB1 ALA A 13 4.950 -2.704 -3.160 1.00 3.21 H new ATOM 0 HB2 ALA A 13 6.519 -3.335 -3.714 1.00 3.21 H new ATOM 0 HB3 ALA A 13 5.309 -4.441 -3.021 1.00 3.21 H new ATOM 222 N TYR A 14 4.906 -2.124 0.069 1.00 22.14 N ATOM 223 CA TYR A 14 3.875 -2.050 1.097 1.00 1.22 C ATOM 224 C TYR A 14 2.610 -1.394 0.554 1.00 3.23 C ATOM 225 O TYR A 14 2.522 -0.169 0.465 1.00 12.21 O ATOM 226 CB TYR A 14 4.389 -1.271 2.309 1.00 53.34 C ATOM 227 CG TYR A 14 3.655 -1.590 3.591 1.00 54.32 C ATOM 228 CD1 TYR A 14 2.319 -1.241 3.756 1.00 31.21 C ATOM 229 CD2 TYR A 14 4.295 -2.241 4.638 1.00 51.24 C ATOM 230 CE1 TYR A 14 1.644 -1.531 4.926 1.00 13.14 C ATOM 231 CE2 TYR A 14 3.627 -2.537 5.811 1.00 22.42 C ATOM 232 CZ TYR A 14 2.303 -2.179 5.950 1.00 41.11 C ATOM 233 OH TYR A 14 1.635 -2.470 7.117 1.00 42.35 O ATOM 0 H TYR A 14 5.354 -1.233 -0.144 1.00 22.14 H new ATOM 0 HA TYR A 14 3.631 -3.067 1.405 1.00 1.22 H new ATOM 0 HB2 TYR A 14 5.449 -1.485 2.445 1.00 53.34 H new ATOM 0 HB3 TYR A 14 4.303 -0.203 2.107 1.00 53.34 H new ATOM 0 HD1 TYR A 14 1.800 -0.734 2.956 1.00 31.21 H new ATOM 0 HD2 TYR A 14 5.333 -2.521 4.533 1.00 51.24 H new ATOM 0 HE1 TYR A 14 0.607 -1.252 5.038 1.00 13.14 H new ATOM 0 HE2 TYR A 14 4.139 -3.046 6.614 1.00 22.42 H new ATOM 0 HH TYR A 14 2.241 -2.928 7.735 1.00 42.35 H new ATOM 243 N CYS A 15 1.632 -2.218 0.193 1.00 63.42 N ATOM 244 CA CYS A 15 0.371 -1.718 -0.341 1.00 4.21 C ATOM 245 C CYS A 15 -0.729 -1.780 0.715 1.00 71.21 C ATOM 246 O CYS A 15 -0.644 -2.550 1.672 1.00 61.41 O ATOM 247 CB CYS A 15 -0.042 -2.530 -1.572 1.00 24.13 C ATOM 248 SG CYS A 15 1.205 -2.551 -2.899 1.00 63.51 S ATOM 0 H CYS A 15 1.689 -3.234 0.261 1.00 63.42 H new ATOM 0 HA CYS A 15 0.514 -0.677 -0.631 1.00 4.21 H new ATOM 0 HB2 CYS A 15 -0.248 -3.555 -1.265 1.00 24.13 H new ATOM 0 HB3 CYS A 15 -0.972 -2.122 -1.968 1.00 24.13 H new ATOM 253 N TYR A 16 -1.763 -0.965 0.533 1.00 14.14 N ATOM 254 CA TYR A 16 -2.879 -0.924 1.471 1.00 14.42 C ATOM 255 C TYR A 16 -4.157 -0.468 0.774 1.00 45.13 C ATOM 256 O TYR A 16 -4.141 -0.099 -0.400 1.00 33.34 O ATOM 257 CB TYR A 16 -2.558 0.010 2.637 1.00 71.30 C ATOM 258 CG TYR A 16 -2.105 1.387 2.205 1.00 54.35 C ATOM 259 CD1 TYR A 16 -3.021 2.412 2.011 1.00 44.03 C ATOM 260 CD2 TYR A 16 -0.762 1.661 1.986 1.00 33.23 C ATOM 261 CE1 TYR A 16 -2.614 3.671 1.615 1.00 41.24 C ATOM 262 CE2 TYR A 16 -0.343 2.917 1.592 1.00 41.23 C ATOM 263 CZ TYR A 16 -1.273 3.919 1.406 1.00 4.33 C ATOM 264 OH TYR A 16 -0.861 5.170 1.012 1.00 34.45 O ATOM 0 H TYR A 16 -1.851 -0.324 -0.256 1.00 14.14 H new ATOM 0 HA TYR A 16 -3.036 -1.932 1.856 1.00 14.42 H new ATOM 0 HB2 TYR A 16 -3.443 0.109 3.266 1.00 71.30 H new ATOM 0 HB3 TYR A 16 -1.779 -0.443 3.251 1.00 71.30 H new ATOM 0 HD1 TYR A 16 -4.072 2.221 2.173 1.00 44.03 H new ATOM 0 HD2 TYR A 16 -0.031 0.878 2.126 1.00 33.23 H new ATOM 0 HE1 TYR A 16 -3.341 4.456 1.470 1.00 41.24 H new ATOM 0 HE2 TYR A 16 0.707 3.113 1.430 1.00 41.23 H new ATOM 0 HH TYR A 16 0.114 5.176 0.910 1.00 34.45 H new ATOM 274 N MET A 17 -5.265 -0.499 1.508 1.00 61.14 N ATOM 275 CA MET A 17 -6.553 -0.087 0.964 1.00 52.11 C ATOM 276 C MET A 17 -6.972 1.268 1.524 1.00 64.42 C ATOM 277 O MET A 17 -7.565 1.348 2.603 1.00 14.41 O ATOM 278 CB MET A 17 -7.623 -1.135 1.276 1.00 63.13 C ATOM 279 CG MET A 17 -7.694 -2.255 0.253 1.00 72.21 C ATOM 280 SD MET A 17 -9.060 -3.390 0.557 1.00 65.04 S ATOM 281 CE MET A 17 -10.117 -3.034 -0.844 1.00 73.41 C ATOM 0 H MET A 17 -5.296 -0.805 2.480 1.00 61.14 H new ATOM 0 HA MET A 17 -6.449 0.004 -0.117 1.00 52.11 H new ATOM 0 HB2 MET A 17 -7.424 -1.564 2.258 1.00 63.13 H new ATOM 0 HB3 MET A 17 -8.595 -0.644 1.333 1.00 63.13 H new ATOM 0 HG2 MET A 17 -7.799 -1.825 -0.743 1.00 72.21 H new ATOM 0 HG3 MET A 17 -6.756 -2.811 0.263 1.00 72.21 H new ATOM 0 HE1 MET A 17 -11.008 -3.661 -0.796 1.00 73.41 H new ATOM 0 HE2 MET A 17 -10.410 -1.984 -0.821 1.00 73.41 H new ATOM 0 HE3 MET A 17 -9.578 -3.240 -1.768 1.00 73.41 H new ATOM 291 N ASP A 18 -6.664 2.330 0.790 1.00 35.12 N ATOM 292 CA ASP A 18 -7.008 3.682 1.215 1.00 75.04 C ATOM 293 C ASP A 18 -8.501 3.942 1.038 1.00 23.35 C ATOM 294 O ASP A 18 -8.907 4.731 0.185 1.00 63.42 O ATOM 295 CB ASP A 18 -6.201 4.711 0.421 1.00 64.23 C ATOM 296 CG ASP A 18 -6.564 6.138 0.787 1.00 42.24 C ATOM 297 OD1 ASP A 18 -7.210 6.334 1.837 1.00 11.11 O ATOM 298 OD2 ASP A 18 -6.204 7.056 0.021 1.00 12.34 O ATOM 0 H ASP A 18 -6.176 2.281 -0.104 1.00 35.12 H new ATOM 0 HA ASP A 18 -6.762 3.778 2.273 1.00 75.04 H new ATOM 0 HB2 ASP A 18 -5.138 4.552 0.601 1.00 64.23 H new ATOM 0 HB3 ASP A 18 -6.371 4.558 -0.645 1.00 64.23 H new TER 303 ASP A 18