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= 0.713 (180deg=-0.49) 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 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.335 3.330 1.900 1.00 75.25 N ATOM 2 CA GLY A 1 -10.770 3.207 1.718 1.00 2.12 C ATOM 3 C GLY A 1 -11.132 2.317 0.545 1.00 2.11 C ATOM 4 O GLY A 1 -10.833 1.122 0.550 1.00 21.22 O ATOM 0 H2 GLY A 1 -9.003 2.590 2.551 1.00 75.25 H new ATOM 0 HA2 GLY A 1 -11.215 2.803 2.627 1.00 2.12 H new ATOM 0 HA3 GLY A 1 -11.200 4.197 1.565 1.00 2.12 H new ATOM 8 N ARG A 2 -11.778 2.897 -0.459 1.00 73.54 N ATOM 9 CA ARG A 2 -12.184 2.149 -1.642 1.00 52.34 C ATOM 10 C ARG A 2 -11.159 2.304 -2.762 1.00 32.01 C ATOM 11 O ARG A 2 -11.510 2.611 -3.900 1.00 50.34 O ATOM 12 CB ARG A 2 -13.557 2.621 -2.125 1.00 45.43 C ATOM 13 CG ARG A 2 -14.717 1.980 -1.380 1.00 53.52 C ATOM 14 CD ARG A 2 -16.011 2.078 -2.173 1.00 14.23 C ATOM 15 NE ARG A 2 -16.513 3.448 -2.232 1.00 75.23 N ATOM 16 CZ ARG A 2 -17.738 3.765 -2.637 1.00 54.22 C ATOM 17 NH1 ARG A 2 -18.582 2.813 -3.016 1.00 62.15 N ATOM 18 NH2 ARG A 2 -18.123 5.033 -2.664 1.00 5.23 N ATOM 0 H ARG A 2 -12.032 3.885 -0.477 1.00 73.54 H new ATOM 0 HA ARG A 2 -12.244 1.095 -1.371 1.00 52.34 H new ATOM 0 HB2 ARG A 2 -13.619 3.704 -2.015 1.00 45.43 H new ATOM 0 HB3 ARG A 2 -13.654 2.402 -3.188 1.00 45.43 H new ATOM 0 HG2 ARG A 2 -14.489 0.933 -1.182 1.00 53.52 H new ATOM 0 HG3 ARG A 2 -14.844 2.467 -0.413 1.00 53.52 H new ATOM 0 HD2 ARG A 2 -15.845 1.709 -3.185 1.00 14.23 H new ATOM 0 HD3 ARG A 2 -16.765 1.435 -1.718 1.00 14.23 H new ATOM 0 HE ARG A 2 -15.889 4.203 -1.947 1.00 75.23 H new ATOM 0 HH11 ARG A 2 -18.291 1.836 -2.997 1.00 62.15 H new ATOM 0 HH12 ARG A 2 -19.522 3.059 -3.327 1.00 62.15 H new ATOM 0 HH21 ARG A 2 -17.478 5.768 -2.373 1.00 5.23 H new ATOM 0 HH22 ARG A 2 -19.064 5.274 -2.975 1.00 5.23 H new ATOM 32 N TYR A 3 -9.891 2.091 -2.429 1.00 11.20 N ATOM 33 CA TYR A 3 -8.814 2.210 -3.405 1.00 1.41 C ATOM 34 C TYR A 3 -7.560 1.488 -2.924 1.00 1.33 C ATOM 35 O TYR A 3 -7.298 1.408 -1.723 1.00 43.54 O ATOM 36 CB TYR A 3 -8.499 3.683 -3.671 1.00 24.15 C ATOM 37 CG TYR A 3 -7.285 3.893 -4.548 1.00 74.41 C ATOM 38 CD1 TYR A 3 -7.236 3.373 -5.836 1.00 11.21 C ATOM 39 CD2 TYR A 3 -6.189 4.614 -4.090 1.00 45.31 C ATOM 40 CE1 TYR A 3 -6.129 3.563 -6.640 1.00 10.44 C ATOM 41 CE2 TYR A 3 -5.079 4.809 -4.888 1.00 32.22 C ATOM 42 CZ TYR A 3 -5.053 4.281 -6.162 1.00 11.13 C ATOM 43 OH TYR A 3 -3.949 4.475 -6.961 1.00 10.43 O ATOM 0 H TYR A 3 -9.584 1.835 -1.491 1.00 11.20 H new ATOM 0 HA TYR A 3 -9.146 1.743 -4.333 1.00 1.41 H new ATOM 0 HB2 TYR A 3 -9.363 4.151 -4.142 1.00 24.15 H new ATOM 0 HB3 TYR A 3 -8.341 4.190 -2.719 1.00 24.15 H new ATOM 0 HD1 TYR A 3 -8.077 2.811 -6.214 1.00 11.21 H new ATOM 0 HD2 TYR A 3 -6.206 5.029 -3.093 1.00 45.31 H new ATOM 0 HE1 TYR A 3 -6.106 3.151 -7.638 1.00 10.44 H new ATOM 0 HE2 TYR A 3 -4.236 5.372 -4.516 1.00 32.22 H new ATOM 0 HH TYR A 3 -3.281 5.002 -6.474 1.00 10.43 H new ATOM 53 N ARG A 4 -6.785 0.963 -3.870 1.00 64.41 N ATOM 54 CA ARG A 4 -5.559 0.248 -3.542 1.00 53.21 C ATOM 55 C ARG A 4 -4.337 1.134 -3.766 1.00 12.35 C ATOM 56 O ARG A 4 -4.129 1.656 -4.860 1.00 61.13 O ATOM 57 CB ARG A 4 -5.443 -1.022 -4.388 1.00 60.24 C ATOM 58 CG ARG A 4 -4.469 -2.043 -3.823 1.00 63.45 C ATOM 59 CD ARG A 4 -3.425 -2.445 -4.854 1.00 3.10 C ATOM 60 NE ARG A 4 -3.957 -3.391 -5.831 1.00 31.13 N ATOM 61 CZ ARG A 4 -3.230 -3.927 -6.805 1.00 74.53 C ATOM 62 NH1 ARG A 4 -1.948 -3.613 -6.930 1.00 62.32 N ATOM 63 NH2 ARG A 4 -3.786 -4.780 -7.657 1.00 41.11 N ATOM 0 H ARG A 4 -6.986 1.020 -4.868 1.00 64.41 H new ATOM 0 HA ARG A 4 -5.599 -0.027 -2.488 1.00 53.21 H new ATOM 0 HB2 ARG A 4 -6.428 -1.481 -4.476 1.00 60.24 H new ATOM 0 HB3 ARG A 4 -5.127 -0.750 -5.395 1.00 60.24 H new ATOM 0 HG2 ARG A 4 -3.974 -1.629 -2.945 1.00 63.45 H new ATOM 0 HG3 ARG A 4 -5.016 -2.926 -3.494 1.00 63.45 H new ATOM 0 HD2 ARG A 4 -3.064 -1.555 -5.370 1.00 3.10 H new ATOM 0 HD3 ARG A 4 -2.568 -2.890 -4.348 1.00 3.10 H new ATOM 0 HE ARG A 4 -4.940 -3.654 -5.762 1.00 31.13 H new ATOM 0 HH11 ARG A 4 -1.517 -2.958 -6.277 1.00 62.32 H new ATOM 0 HH12 ARG A 4 -1.392 -4.026 -7.679 1.00 62.32 H new ATOM 0 HH21 ARG A 4 -4.772 -5.024 -7.564 1.00 41.11 H new ATOM 0 HH22 ARG A 4 -3.227 -5.191 -8.405 1.00 41.11 H new ATOM 77 N ARG A 5 -3.533 1.297 -2.721 1.00 72.21 N ATOM 78 CA ARG A 5 -2.331 2.121 -2.802 1.00 44.33 C ATOM 79 C ARG A 5 -1.078 1.278 -2.586 1.00 71.41 C ATOM 80 O ARG A 5 -1.131 0.216 -1.965 1.00 14.41 O ATOM 81 CB ARG A 5 -2.388 3.246 -1.767 1.00 63.35 C ATOM 82 CG ARG A 5 -3.754 3.902 -1.654 1.00 71.44 C ATOM 83 CD ARG A 5 -3.635 5.407 -1.461 1.00 51.32 C ATOM 84 NE ARG A 5 -2.919 6.044 -2.562 1.00 32.05 N ATOM 85 CZ ARG A 5 -2.666 7.347 -2.616 1.00 41.21 C ATOM 86 NH1 ARG A 5 -3.069 8.146 -1.638 1.00 53.04 N ATOM 87 NH2 ARG A 5 -2.008 7.854 -3.651 1.00 54.43 N ATOM 0 H ARG A 5 -3.691 0.870 -1.808 1.00 72.21 H new ATOM 0 HA ARG A 5 -2.286 2.557 -3.800 1.00 44.33 H new ATOM 0 HB2 ARG A 5 -2.105 2.847 -0.793 1.00 63.35 H new ATOM 0 HB3 ARG A 5 -1.650 4.005 -2.027 1.00 63.35 H new ATOM 0 HG2 ARG A 5 -4.334 3.694 -2.553 1.00 71.44 H new ATOM 0 HG3 ARG A 5 -4.299 3.468 -0.815 1.00 71.44 H new ATOM 0 HD2 ARG A 5 -4.631 5.842 -1.376 1.00 51.32 H new ATOM 0 HD3 ARG A 5 -3.117 5.613 -0.524 1.00 51.32 H new ATOM 0 HE ARG A 5 -2.596 5.457 -3.331 1.00 32.05 H new ATOM 0 HH11 ARG A 5 -3.575 7.761 -0.841 1.00 53.04 H new ATOM 0 HH12 ARG A 5 -2.873 9.146 -1.683 1.00 53.04 H new ATOM 0 HH21 ARG A 5 -1.696 7.243 -4.406 1.00 54.43 H new ATOM 0 HH22 ARG A 5 -1.814 8.855 -3.692 1.00 54.43 H new ATOM 101 N CYS A 6 0.049 1.759 -3.102 1.00 44.44 N ATOM 102 CA CYS A 6 1.314 1.050 -2.968 1.00 33.24 C ATOM 103 C CYS A 6 2.456 2.027 -2.698 1.00 10.43 C ATOM 104 O CYS A 6 2.757 2.891 -3.523 1.00 44.23 O ATOM 105 CB CYS A 6 1.608 0.242 -4.234 1.00 30.15 C ATOM 106 SG CYS A 6 0.660 -1.309 -4.361 1.00 72.43 S ATOM 0 H CYS A 6 0.110 2.637 -3.617 1.00 44.44 H new ATOM 0 HA CYS A 6 1.233 0.368 -2.122 1.00 33.24 H new ATOM 0 HB2 CYS A 6 1.392 0.860 -5.105 1.00 30.15 H new ATOM 0 HB3 CYS A 6 2.672 0.009 -4.265 1.00 30.15 H new ATOM 111 N ILE A 7 3.091 1.881 -1.539 1.00 62.13 N ATOM 112 CA ILE A 7 4.200 2.747 -1.161 1.00 64.32 C ATOM 113 C ILE A 7 5.509 1.969 -1.102 1.00 15.13 C ATOM 114 O ILE A 7 5.532 0.759 -0.882 1.00 4.44 O ATOM 115 CB ILE A 7 3.951 3.418 0.203 1.00 1.33 C ATOM 116 CG1 ILE A 7 3.637 2.361 1.265 1.00 2.41 C ATOM 117 CG2 ILE A 7 2.818 4.427 0.100 1.00 12.22 C ATOM 118 CD1 ILE A 7 3.904 2.827 2.679 1.00 53.32 C ATOM 0 H ILE A 7 2.856 1.171 -0.846 1.00 62.13 H new ATOM 0 HA ILE A 7 4.274 3.519 -1.927 1.00 64.32 H new ATOM 0 HB ILE A 7 4.855 3.949 0.501 1.00 1.33 H new ATOM 0 HG12 ILE A 7 2.590 2.071 1.178 1.00 2.41 H new ATOM 0 HG13 ILE A 7 4.232 1.470 1.066 1.00 2.41 H new ATOM 0 HG21 ILE A 7 2.655 4.892 1.072 1.00 12.22 H new ATOM 0 HG22 ILE A 7 3.079 5.194 -0.630 1.00 12.22 H new ATOM 0 HG23 ILE A 7 1.907 3.920 -0.217 1.00 12.22 H new ATOM 0 HD11 ILE A 7 3.659 2.027 3.378 1.00 53.32 H new ATOM 0 HD12 ILE A 7 4.957 3.090 2.783 1.00 53.32 H new ATOM 0 HD13 ILE A 7 3.289 3.700 2.897 1.00 53.32 H new ATOM 130 N PRO A 8 6.630 2.680 -1.301 1.00 5.40 N ATOM 131 CA PRO A 8 7.966 2.077 -1.274 1.00 71.01 C ATOM 132 C PRO A 8 8.375 1.641 0.128 1.00 33.15 C ATOM 133 O PRO A 8 8.349 2.434 1.069 1.00 15.23 O ATOM 134 CB PRO A 8 8.875 3.206 -1.770 1.00 2.23 C ATOM 135 CG PRO A 8 8.139 4.457 -1.439 1.00 33.42 C ATOM 136 CD PRO A 8 6.679 4.128 -1.569 1.00 73.03 C ATOM 0 HA PRO A 8 8.018 1.172 -1.880 1.00 71.01 H new ATOM 0 HB2 PRO A 8 9.847 3.177 -1.278 1.00 2.23 H new ATOM 0 HB3 PRO A 8 9.057 3.126 -2.842 1.00 2.23 H new ATOM 0 HG2 PRO A 8 8.375 4.792 -0.429 1.00 33.42 H new ATOM 0 HG3 PRO A 8 8.418 5.264 -2.116 1.00 33.42 H new ATOM 0 HD2 PRO A 8 6.076 4.689 -0.856 1.00 73.03 H new ATOM 0 HD3 PRO A 8 6.301 4.366 -2.563 1.00 73.03 H new ATOM 144 N GLY A 9 8.754 0.374 0.262 1.00 52.52 N ATOM 145 CA GLY A 9 9.165 -0.147 1.553 1.00 33.55 C ATOM 146 C GLY A 9 10.667 -0.333 1.652 1.00 25.34 C ATOM 147 O GLY A 9 11.412 0.100 0.775 1.00 71.21 O ATOM 0 H GLY A 9 8.784 -0.302 -0.501 1.00 52.52 H new ATOM 0 HA2 GLY A 9 8.834 0.533 2.338 1.00 33.55 H new ATOM 0 HA3 GLY A 9 8.671 -1.103 1.730 1.00 33.55 H new ATOM 151 N MET A 10 11.112 -0.977 2.726 1.00 5.42 N ATOM 152 CA MET A 10 12.533 -1.222 2.937 1.00 72.33 C ATOM 153 C MET A 10 12.900 -2.657 2.573 1.00 53.23 C ATOM 154 O MET A 10 14.046 -2.948 2.230 1.00 3.34 O ATOM 155 CB MET A 10 12.912 -0.938 4.392 1.00 43.24 C ATOM 156 CG MET A 10 14.341 -0.453 4.566 1.00 41.23 C ATOM 157 SD MET A 10 14.659 0.191 6.219 1.00 13.40 S ATOM 158 CE MET A 10 15.982 1.351 5.883 1.00 25.53 C ATOM 0 H MET A 10 10.508 -1.339 3.464 1.00 5.42 H new ATOM 0 HA MET A 10 13.091 -0.549 2.286 1.00 72.33 H new ATOM 0 HB2 MET A 10 12.231 -0.189 4.796 1.00 43.24 H new ATOM 0 HB3 MET A 10 12.771 -1.846 4.979 1.00 43.24 H new ATOM 0 HG2 MET A 10 15.027 -1.275 4.362 1.00 41.23 H new ATOM 0 HG3 MET A 10 14.549 0.325 3.831 1.00 41.23 H new ATOM 0 HE1 MET A 10 16.289 1.832 6.812 1.00 25.53 H new ATOM 0 HE2 MET A 10 16.831 0.820 5.452 1.00 25.53 H new ATOM 0 HE3 MET A 10 15.633 2.108 5.181 1.00 25.53 H new ATOM 168 N PHE A 11 11.919 -3.549 2.650 1.00 41.44 N ATOM 169 CA PHE A 11 12.138 -4.955 2.330 1.00 3.41 C ATOM 170 C PHE A 11 11.299 -5.377 1.126 1.00 12.13 C ATOM 171 O PHE A 11 11.761 -6.130 0.268 1.00 4.34 O ATOM 172 CB PHE A 11 11.800 -5.835 3.537 1.00 72.24 C ATOM 173 CG PHE A 11 12.440 -5.371 4.813 1.00 25.43 C ATOM 174 CD1 PHE A 11 13.783 -5.035 4.849 1.00 72.13 C ATOM 175 CD2 PHE A 11 11.697 -5.273 5.979 1.00 61.42 C ATOM 176 CE1 PHE A 11 14.375 -4.608 6.023 1.00 72.03 C ATOM 177 CE2 PHE A 11 12.282 -4.846 7.156 1.00 14.31 C ATOM 178 CZ PHE A 11 13.624 -4.514 7.178 1.00 51.32 C ATOM 0 H PHE A 11 10.965 -3.324 2.931 1.00 41.44 H new ATOM 0 HA PHE A 11 13.191 -5.084 2.079 1.00 3.41 H new ATOM 0 HB2 PHE A 11 10.718 -5.857 3.669 1.00 72.24 H new ATOM 0 HB3 PHE A 11 12.117 -6.857 3.332 1.00 72.24 H new ATOM 0 HD1 PHE A 11 14.375 -5.107 3.949 1.00 72.13 H new ATOM 0 HD2 PHE A 11 10.649 -5.533 5.968 1.00 61.42 H new ATOM 0 HE1 PHE A 11 15.423 -4.348 6.037 1.00 72.03 H new ATOM 0 HE2 PHE A 11 11.692 -4.772 8.057 1.00 14.31 H new ATOM 0 HZ PHE A 11 14.084 -4.182 8.097 1.00 51.32 H new ATOM 188 N ARG A 12 10.066 -4.887 1.072 1.00 62.40 N ATOM 189 CA ARG A 12 9.161 -5.214 -0.024 1.00 30.22 C ATOM 190 C ARG A 12 8.094 -4.135 -0.187 1.00 34.43 C ATOM 191 O ARG A 12 7.930 -3.273 0.676 1.00 34.10 O ATOM 192 CB ARG A 12 8.498 -6.570 0.223 1.00 32.02 C ATOM 193 CG ARG A 12 8.106 -6.803 1.672 1.00 32.33 C ATOM 194 CD ARG A 12 7.277 -8.068 1.830 1.00 54.41 C ATOM 195 NE ARG A 12 5.936 -7.783 2.334 1.00 61.15 N ATOM 196 CZ ARG A 12 5.103 -8.719 2.775 1.00 11.33 C ATOM 197 NH1 ARG A 12 5.472 -9.993 2.776 1.00 10.22 N ATOM 198 NH2 ARG A 12 3.898 -8.382 3.218 1.00 33.01 N ATOM 0 H ARG A 12 9.670 -4.262 1.774 1.00 62.40 H new ATOM 0 HA ARG A 12 9.745 -5.265 -0.943 1.00 30.22 H new ATOM 0 HB2 ARG A 12 7.608 -6.649 -0.402 1.00 32.02 H new ATOM 0 HB3 ARG A 12 9.180 -7.360 -0.091 1.00 32.02 H new ATOM 0 HG2 ARG A 12 9.004 -6.877 2.285 1.00 32.33 H new ATOM 0 HG3 ARG A 12 7.539 -5.947 2.038 1.00 32.33 H new ATOM 0 HD2 ARG A 12 7.203 -8.575 0.868 1.00 54.41 H new ATOM 0 HD3 ARG A 12 7.783 -8.751 2.512 1.00 54.41 H new ATOM 0 HE ARG A 12 5.622 -6.813 2.348 1.00 61.15 H new ATOM 0 HH11 ARG A 12 6.398 -10.256 2.438 1.00 10.22 H new ATOM 0 HH12 ARG A 12 4.830 -10.710 3.115 1.00 10.22 H new ATOM 0 HH21 ARG A 12 3.611 -7.403 3.220 1.00 33.01 H new ATOM 0 HH22 ARG A 12 3.259 -9.102 3.556 1.00 33.01 H new ATOM 212 N ALA A 13 7.372 -4.190 -1.301 1.00 44.10 N ATOM 213 CA ALA A 13 6.320 -3.219 -1.578 1.00 51.41 C ATOM 214 C ALA A 13 5.222 -3.283 -0.522 1.00 72.21 C ATOM 215 O ALA A 13 4.678 -4.351 -0.241 1.00 33.21 O ATOM 216 CB ALA A 13 5.735 -3.454 -2.963 1.00 54.30 C ATOM 0 H ALA A 13 7.496 -4.896 -2.026 1.00 44.10 H new ATOM 0 HA ALA A 13 6.762 -2.223 -1.546 1.00 51.41 H new ATOM 0 HB1 ALA A 13 4.951 -2.722 -3.156 1.00 54.30 H new ATOM 0 HB2 ALA A 13 6.520 -3.351 -3.712 1.00 54.30 H new ATOM 0 HB3 ALA A 13 5.314 -4.458 -3.015 1.00 54.30 H new ATOM 222 N TYR A 14 4.903 -2.134 0.063 1.00 41.22 N ATOM 223 CA TYR A 14 3.871 -2.060 1.092 1.00 75.40 C ATOM 224 C TYR A 14 2.608 -1.400 0.549 1.00 52.21 C ATOM 225 O TYR A 14 2.521 -0.175 0.461 1.00 32.32 O ATOM 226 CB TYR A 14 4.387 -1.281 2.303 1.00 3.33 C ATOM 227 CG TYR A 14 3.653 -1.603 3.585 1.00 25.12 C ATOM 228 CD1 TYR A 14 2.318 -1.252 3.753 1.00 34.22 C ATOM 229 CD2 TYR A 14 4.294 -2.259 4.630 1.00 70.31 C ATOM 230 CE1 TYR A 14 1.643 -1.542 4.922 1.00 11.52 C ATOM 231 CE2 TYR A 14 3.626 -2.555 5.803 1.00 14.33 C ATOM 232 CZ TYR A 14 2.302 -2.196 5.945 1.00 73.24 C ATOM 233 OH TYR A 14 1.633 -2.488 7.111 1.00 42.43 O ATOM 0 H TYR A 14 5.344 -1.241 -0.157 1.00 41.22 H new ATOM 0 HA TYR A 14 3.624 -3.076 1.399 1.00 75.40 H new ATOM 0 HB2 TYR A 14 5.447 -1.495 2.437 1.00 3.33 H new ATOM 0 HB3 TYR A 14 4.300 -0.213 2.102 1.00 3.33 H new ATOM 0 HD1 TYR A 14 1.799 -0.743 2.954 1.00 34.22 H new ATOM 0 HD2 TYR A 14 5.331 -2.542 4.523 1.00 70.31 H new ATOM 0 HE1 TYR A 14 0.607 -1.259 5.036 1.00 11.52 H new ATOM 0 HE2 TYR A 14 4.139 -3.065 6.605 1.00 14.33 H new ATOM 0 HH TYR A 14 2.238 -2.950 7.728 1.00 42.43 H new ATOM 243 N CYS A 15 1.629 -2.221 0.186 1.00 63.44 N ATOM 244 CA CYS A 15 0.367 -1.720 -0.347 1.00 10.35 C ATOM 245 C CYS A 15 -0.732 -1.783 0.709 1.00 41.25 C ATOM 246 O CYS A 15 -0.648 -2.552 1.665 1.00 4.12 O ATOM 247 CB CYS A 15 -0.046 -2.529 -1.578 1.00 30.32 C ATOM 248 SG CYS A 15 1.201 -2.550 -2.907 1.00 72.55 S ATOM 0 H CYS A 15 1.685 -3.237 0.251 1.00 63.44 H new ATOM 0 HA CYS A 15 0.510 -0.679 -0.635 1.00 10.35 H new ATOM 0 HB2 CYS A 15 -0.253 -3.555 -1.273 1.00 30.32 H new ATOM 0 HB3 CYS A 15 -0.976 -2.120 -1.973 1.00 30.32 H new ATOM 253 N TYR A 16 -1.764 -0.966 0.528 1.00 60.12 N ATOM 254 CA TYR A 16 -2.882 -0.927 1.466 1.00 75.32 C ATOM 255 C TYR A 16 -4.159 -0.468 0.769 1.00 63.13 C ATOM 256 O TYR A 16 -4.143 -0.096 -0.402 1.00 72.10 O ATOM 257 CB TYR A 16 -2.560 0.008 2.633 1.00 33.11 C ATOM 258 CG TYR A 16 -2.107 1.384 2.202 1.00 41.13 C ATOM 259 CD1 TYR A 16 -0.763 1.657 1.982 1.00 13.23 C ATOM 260 CD2 TYR A 16 -3.023 2.411 2.011 1.00 22.20 C ATOM 261 CE1 TYR A 16 -0.343 2.913 1.590 1.00 43.43 C ATOM 262 CE2 TYR A 16 -2.613 3.670 1.616 1.00 24.10 C ATOM 263 CZ TYR A 16 -1.272 3.916 1.408 1.00 43.22 C ATOM 264 OH TYR A 16 -0.860 5.169 1.014 1.00 12.33 O ATOM 0 H TYR A 16 -1.850 -0.322 -0.258 1.00 60.12 H new ATOM 0 HA TYR A 16 -3.041 -1.935 1.849 1.00 75.32 H new ATOM 0 HB2 TYR A 16 -3.444 0.107 3.262 1.00 33.11 H new ATOM 0 HB3 TYR A 16 -1.781 -0.446 3.246 1.00 33.11 H new ATOM 0 HD1 TYR A 16 -0.033 0.873 2.120 1.00 13.23 H new ATOM 0 HD2 TYR A 16 -4.074 2.222 2.174 1.00 22.20 H new ATOM 0 HE1 TYR A 16 0.707 3.109 1.427 1.00 43.43 H new ATOM 0 HE2 TYR A 16 -3.338 4.457 1.471 1.00 24.10 H new ATOM 0 HH TYR A 16 -0.049 5.090 0.469 1.00 12.33 H new ATOM 274 N MET A 17 -5.267 -0.498 1.503 1.00 4.25 N ATOM 275 CA MET A 17 -6.556 -0.084 0.959 1.00 3.55 C ATOM 276 C MET A 17 -6.974 1.270 1.522 1.00 2.11 C ATOM 277 O MET A 17 -7.566 1.348 2.599 1.00 41.22 O ATOM 278 CB MET A 17 -7.625 -1.132 1.272 1.00 53.54 C ATOM 279 CG MET A 17 -7.697 -2.251 0.243 1.00 4.03 C ATOM 280 SD MET A 17 -9.063 -3.388 0.549 1.00 34.13 S ATOM 281 CE MET A 17 -10.123 -3.028 -0.848 1.00 22.52 C ATOM 0 H MET A 17 -5.298 -0.804 2.475 1.00 4.25 H new ATOM 0 HA MET A 17 -6.454 0.009 -0.122 1.00 3.55 H new ATOM 0 HB2 MET A 17 -7.424 -1.563 2.253 1.00 53.54 H new ATOM 0 HB3 MET A 17 -8.597 -0.642 1.333 1.00 53.54 H new ATOM 0 HG2 MET A 17 -7.805 -1.818 -0.752 1.00 4.03 H new ATOM 0 HG3 MET A 17 -6.759 -2.806 0.249 1.00 4.03 H new ATOM 0 HE1 MET A 17 -11.014 -3.654 -0.800 1.00 22.52 H new ATOM 0 HE2 MET A 17 -10.416 -1.978 -0.822 1.00 22.52 H new ATOM 0 HE3 MET A 17 -9.586 -3.232 -1.774 1.00 22.52 H new ATOM 291 N ASP A 18 -6.663 2.332 0.790 1.00 52.15 N ATOM 292 CA ASP A 18 -7.008 3.684 1.217 1.00 1.30 C ATOM 293 C ASP A 18 -8.502 3.944 1.042 1.00 34.23 C ATOM 294 O ASP A 18 -8.907 4.738 0.193 1.00 74.30 O ATOM 295 CB ASP A 18 -6.202 4.714 0.425 1.00 61.14 C ATOM 296 CG ASP A 18 -6.562 6.139 0.793 1.00 51.33 C ATOM 297 OD1 ASP A 18 -6.480 6.481 1.991 1.00 23.13 O ATOM 298 OD2 ASP A 18 -6.927 6.913 -0.117 1.00 30.41 O ATOM 0 H ASP A 18 -6.172 2.284 -0.103 1.00 52.15 H new ATOM 0 HA ASP A 18 -6.762 3.778 2.275 1.00 1.30 H new ATOM 0 HB2 ASP A 18 -5.139 4.554 0.603 1.00 61.14 H new ATOM 0 HB3 ASP A 18 -6.373 4.563 -0.641 1.00 61.14 H new TER 303 ASP A 18