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= 0.524 (180deg=-0.377) 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 -9.335 3.337 1.831 1.00 5.12 N ATOM 2 CA GLY A 1 -10.770 3.315 1.628 1.00 52.03 C ATOM 3 C GLY A 1 -11.179 2.405 0.485 1.00 53.51 C ATOM 4 O GLY A 1 -10.983 1.191 0.550 1.00 32.51 O ATOM 0 H2 GLY A 1 -9.070 2.602 2.518 1.00 5.12 H new ATOM 0 HA2 GLY A 1 -11.259 2.985 2.545 1.00 52.03 H new ATOM 0 HA3 GLY A 1 -11.121 4.327 1.427 1.00 52.03 H new ATOM 8 N ARG A 2 -11.749 2.992 -0.563 1.00 0.10 N ATOM 9 CA ARG A 2 -12.189 2.226 -1.722 1.00 4.54 C ATOM 10 C ARG A 2 -11.151 2.288 -2.841 1.00 25.44 C ATOM 11 O ARG A 2 -11.490 2.498 -4.005 1.00 60.23 O ATOM 12 CB ARG A 2 -13.532 2.753 -2.229 1.00 72.12 C ATOM 13 CG ARG A 2 -14.726 2.216 -1.458 1.00 63.45 C ATOM 14 CD ARG A 2 -15.807 3.274 -1.296 1.00 43.52 C ATOM 15 NE ARG A 2 -17.100 2.688 -0.958 1.00 75.44 N ATOM 16 CZ ARG A 2 -18.190 3.406 -0.707 1.00 22.35 C ATOM 17 NH1 ARG A 2 -18.139 4.731 -0.757 1.00 52.42 N ATOM 18 NH2 ARG A 2 -19.331 2.801 -0.405 1.00 54.15 N ATOM 0 H ARG A 2 -11.917 3.996 -0.633 1.00 0.10 H new ATOM 0 HA ARG A 2 -12.307 1.187 -1.415 1.00 4.54 H new ATOM 0 HB2 ARG A 2 -13.532 3.841 -2.170 1.00 72.12 H new ATOM 0 HB3 ARG A 2 -13.642 2.491 -3.281 1.00 72.12 H new ATOM 0 HG2 ARG A 2 -15.137 1.351 -1.978 1.00 63.45 H new ATOM 0 HG3 ARG A 2 -14.402 1.873 -0.476 1.00 63.45 H new ATOM 0 HD2 ARG A 2 -15.513 3.977 -0.516 1.00 43.52 H new ATOM 0 HD3 ARG A 2 -15.898 3.844 -2.221 1.00 43.52 H new ATOM 0 HE ARG A 2 -17.171 1.672 -0.912 1.00 75.44 H new ATOM 0 HH11 ARG A 2 -17.263 5.199 -0.988 1.00 52.42 H new ATOM 0 HH12 ARG A 2 -18.976 5.281 -0.564 1.00 52.42 H new ATOM 0 HH21 ARG A 2 -19.373 1.783 -0.365 1.00 54.15 H new ATOM 0 HH22 ARG A 2 -20.166 3.354 -0.213 1.00 54.15 H new ATOM 32 N TYR A 3 -9.886 2.104 -2.478 1.00 30.10 N ATOM 33 CA TYR A 3 -8.800 2.142 -3.448 1.00 34.54 C ATOM 34 C TYR A 3 -7.554 1.454 -2.898 1.00 54.24 C ATOM 35 O TYR A 3 -7.309 1.460 -1.693 1.00 5.30 O ATOM 36 CB TYR A 3 -8.473 3.588 -3.822 1.00 35.41 C ATOM 37 CG TYR A 3 -7.258 3.723 -4.713 1.00 21.03 C ATOM 38 CD1 TYR A 3 -7.214 3.111 -5.958 1.00 1.13 C ATOM 39 CD2 TYR A 3 -6.154 4.464 -4.308 1.00 61.24 C ATOM 40 CE1 TYR A 3 -6.105 3.231 -6.775 1.00 45.32 C ATOM 41 CE2 TYR A 3 -5.043 4.592 -5.118 1.00 50.31 C ATOM 42 CZ TYR A 3 -5.023 3.973 -6.350 1.00 12.51 C ATOM 43 OH TYR A 3 -3.917 4.095 -7.160 1.00 72.12 O ATOM 0 H TYR A 3 -9.588 1.927 -1.519 1.00 30.10 H new ATOM 0 HA TYR A 3 -9.125 1.607 -4.340 1.00 34.54 H new ATOM 0 HB2 TYR A 3 -9.334 4.028 -4.326 1.00 35.41 H new ATOM 0 HB3 TYR A 3 -8.310 4.162 -2.910 1.00 35.41 H new ATOM 0 HD1 TYR A 3 -8.061 2.531 -6.294 1.00 1.13 H new ATOM 0 HD2 TYR A 3 -6.165 4.948 -3.343 1.00 61.24 H new ATOM 0 HE1 TYR A 3 -6.086 2.747 -7.740 1.00 45.32 H new ATOM 0 HE2 TYR A 3 -4.195 5.174 -4.788 1.00 50.31 H new ATOM 0 HH TYR A 3 -3.244 4.651 -6.714 1.00 72.12 H new ATOM 53 N ARG A 4 -6.770 0.860 -3.793 1.00 33.04 N ATOM 54 CA ARG A 4 -5.550 0.167 -3.400 1.00 43.43 C ATOM 55 C ARG A 4 -4.321 1.022 -3.689 1.00 0.21 C ATOM 56 O ARG A 4 -4.074 1.408 -4.833 1.00 44.42 O ATOM 57 CB ARG A 4 -5.439 -1.170 -4.135 1.00 31.42 C ATOM 58 CG ARG A 4 -4.505 -2.161 -3.460 1.00 10.41 C ATOM 59 CD ARG A 4 -4.517 -3.509 -4.164 1.00 75.43 C ATOM 60 NE ARG A 4 -3.175 -4.072 -4.292 1.00 73.24 N ATOM 61 CZ ARG A 4 -2.462 -4.511 -3.262 1.00 52.42 C ATOM 62 NH1 ARG A 4 -2.960 -4.454 -2.034 1.00 12.44 N ATOM 63 NH2 ARG A 4 -1.248 -5.011 -3.459 1.00 23.11 N ATOM 0 H ARG A 4 -6.959 0.845 -4.795 1.00 33.04 H new ATOM 0 HA ARG A 4 -5.597 -0.018 -2.327 1.00 43.43 H new ATOM 0 HB2 ARG A 4 -6.431 -1.615 -4.214 1.00 31.42 H new ATOM 0 HB3 ARG A 4 -5.089 -0.988 -5.151 1.00 31.42 H new ATOM 0 HG2 ARG A 4 -3.491 -1.761 -3.455 1.00 10.41 H new ATOM 0 HG3 ARG A 4 -4.801 -2.291 -2.419 1.00 10.41 H new ATOM 0 HD2 ARG A 4 -5.149 -4.202 -3.609 1.00 75.43 H new ATOM 0 HD3 ARG A 4 -4.959 -3.397 -5.154 1.00 75.43 H new ATOM 0 HE ARG A 4 -2.764 -4.131 -5.223 1.00 73.24 H new ATOM 0 HH11 ARG A 4 -3.893 -4.072 -1.879 1.00 12.44 H new ATOM 0 HH12 ARG A 4 -2.410 -4.792 -1.244 1.00 12.44 H new ATOM 0 HH21 ARG A 4 -0.863 -5.058 -4.402 1.00 23.11 H new ATOM 0 HH22 ARG A 4 -0.701 -5.348 -2.667 1.00 23.11 H new ATOM 77 N ARG A 5 -3.552 1.318 -2.646 1.00 41.32 N ATOM 78 CA ARG A 5 -2.349 2.129 -2.788 1.00 54.10 C ATOM 79 C ARG A 5 -1.096 1.285 -2.571 1.00 35.25 C ATOM 80 O ARG A 5 -1.149 0.218 -1.961 1.00 64.31 O ATOM 81 CB ARG A 5 -2.372 3.291 -1.795 1.00 45.31 C ATOM 82 CG ARG A 5 -3.691 4.046 -1.771 1.00 65.21 C ATOM 83 CD ARG A 5 -3.492 5.505 -1.386 1.00 43.23 C ATOM 84 NE ARG A 5 -4.286 6.404 -2.218 1.00 64.25 N ATOM 85 CZ ARG A 5 -4.608 7.642 -1.862 1.00 31.42 C ATOM 86 NH1 ARG A 5 -4.202 8.127 -0.695 1.00 3.52 N ATOM 87 NH2 ARG A 5 -5.333 8.401 -2.673 1.00 53.21 N ATOM 0 H ARG A 5 -3.741 1.008 -1.693 1.00 41.32 H new ATOM 0 HA ARG A 5 -2.327 2.527 -3.802 1.00 54.10 H new ATOM 0 HB2 ARG A 5 -2.164 2.908 -0.796 1.00 45.31 H new ATOM 0 HB3 ARG A 5 -1.570 3.986 -2.043 1.00 45.31 H new ATOM 0 HG2 ARG A 5 -4.162 3.989 -2.752 1.00 65.21 H new ATOM 0 HG3 ARG A 5 -4.370 3.571 -1.063 1.00 65.21 H new ATOM 0 HD2 ARG A 5 -3.764 5.644 -0.340 1.00 43.23 H new ATOM 0 HD3 ARG A 5 -2.437 5.763 -1.478 1.00 43.23 H new ATOM 0 HE ARG A 5 -4.611 6.062 -3.122 1.00 64.25 H new ATOM 0 HH11 ARG A 5 -3.641 7.548 -0.069 1.00 3.52 H new ATOM 0 HH12 ARG A 5 -4.451 9.078 -0.424 1.00 3.52 H new ATOM 0 HH21 ARG A 5 -5.644 8.034 -3.572 1.00 53.21 H new ATOM 0 HH22 ARG A 5 -5.579 9.352 -2.397 1.00 53.21 H new ATOM 101 N CYS A 6 0.032 1.772 -3.077 1.00 34.34 N ATOM 102 CA CYS A 6 1.300 1.065 -2.940 1.00 55.22 C ATOM 103 C CYS A 6 2.440 2.038 -2.657 1.00 23.22 C ATOM 104 O CYS A 6 2.743 2.909 -3.473 1.00 74.31 O ATOM 105 CB CYS A 6 1.602 0.266 -4.211 1.00 0.24 C ATOM 106 SG CYS A 6 0.645 -1.277 -4.363 1.00 32.20 S ATOM 0 H CYS A 6 0.094 2.654 -3.586 1.00 34.34 H new ATOM 0 HA CYS A 6 1.214 0.379 -2.097 1.00 55.22 H new ATOM 0 HB2 CYS A 6 1.400 0.894 -5.079 1.00 0.24 H new ATOM 0 HB3 CYS A 6 2.665 0.026 -4.232 1.00 0.24 H new ATOM 111 N ILE A 7 3.067 1.886 -1.495 1.00 73.12 N ATOM 112 CA ILE A 7 4.174 2.750 -1.105 1.00 54.12 C ATOM 113 C ILE A 7 5.487 1.976 -1.062 1.00 72.44 C ATOM 114 O ILE A 7 5.514 0.762 -0.861 1.00 62.11 O ATOM 115 CB ILE A 7 3.924 3.397 0.269 1.00 1.11 C ATOM 116 CG1 ILE A 7 3.614 2.322 1.314 1.00 1.33 C ATOM 117 CG2 ILE A 7 2.788 4.404 0.184 1.00 64.14 C ATOM 118 CD1 ILE A 7 3.804 2.791 2.740 1.00 72.13 C ATOM 0 H ILE A 7 2.827 1.172 -0.807 1.00 73.12 H new ATOM 0 HA ILE A 7 4.244 3.534 -1.859 1.00 54.12 H new ATOM 0 HB ILE A 7 4.827 3.925 0.574 1.00 1.11 H new ATOM 0 HG12 ILE A 7 2.585 1.987 1.184 1.00 1.33 H new ATOM 0 HG13 ILE A 7 4.255 1.458 1.136 1.00 1.33 H new ATOM 0 HG21 ILE A 7 2.625 4.852 1.164 1.00 64.14 H new ATOM 0 HG22 ILE A 7 3.046 5.184 -0.533 1.00 64.14 H new ATOM 0 HG23 ILE A 7 1.878 3.899 -0.140 1.00 64.14 H new ATOM 0 HD11 ILE A 7 3.566 1.977 3.425 1.00 72.13 H new ATOM 0 HD12 ILE A 7 4.839 3.098 2.887 1.00 72.13 H new ATOM 0 HD13 ILE A 7 3.143 3.635 2.936 1.00 72.13 H new ATOM 130 N PRO A 8 6.603 2.695 -1.252 1.00 22.55 N ATOM 131 CA PRO A 8 7.942 2.098 -1.236 1.00 5.42 C ATOM 132 C PRO A 8 8.355 1.640 0.158 1.00 2.12 C ATOM 133 O PRO A 8 8.328 2.418 1.111 1.00 3.33 O ATOM 134 CB PRO A 8 8.845 3.238 -1.714 1.00 52.21 C ATOM 135 CG PRO A 8 8.105 4.482 -1.361 1.00 30.10 C ATOM 136 CD PRO A 8 6.646 4.148 -1.495 1.00 2.41 C ATOM 0 HA PRO A 8 7.997 1.204 -1.857 1.00 5.42 H new ATOM 0 HB2 PRO A 8 9.818 3.204 -1.224 1.00 52.21 H new ATOM 0 HB3 PRO A 8 9.026 3.176 -2.787 1.00 52.21 H new ATOM 0 HG2 PRO A 8 8.341 4.801 -0.346 1.00 30.10 H new ATOM 0 HG3 PRO A 8 8.380 5.301 -2.025 1.00 30.10 H new ATOM 0 HD2 PRO A 8 6.041 4.694 -0.771 1.00 2.41 H new ATOM 0 HD3 PRO A 8 6.265 4.401 -2.485 1.00 2.41 H new ATOM 144 N GLY A 9 8.741 0.373 0.271 1.00 63.32 N ATOM 145 CA GLY A 9 9.156 -0.167 1.552 1.00 43.15 C ATOM 146 C GLY A 9 10.658 -0.336 1.652 1.00 74.20 C ATOM 147 O GLY A 9 11.399 0.111 0.776 1.00 30.43 O ATOM 0 H GLY A 9 8.774 -0.290 -0.503 1.00 63.32 H new ATOM 0 HA2 GLY A 9 8.814 0.494 2.349 1.00 43.15 H new ATOM 0 HA3 GLY A 9 8.674 -1.132 1.709 1.00 43.15 H new ATOM 151 N MET A 10 11.111 -0.980 2.722 1.00 13.42 N ATOM 152 CA MET A 10 12.535 -1.206 2.932 1.00 35.03 C ATOM 153 C MET A 10 12.925 -2.629 2.545 1.00 44.41 C ATOM 154 O MET A 10 14.074 -2.897 2.194 1.00 75.31 O ATOM 155 CB MET A 10 12.907 -0.945 4.394 1.00 41.03 C ATOM 156 CG MET A 10 14.328 -0.440 4.580 1.00 62.12 C ATOM 157 SD MET A 10 14.421 1.360 4.657 1.00 13.40 S ATOM 158 CE MET A 10 15.809 1.673 3.570 1.00 41.54 C ATOM 0 H MET A 10 10.512 -1.355 3.457 1.00 13.42 H new ATOM 0 HA MET A 10 13.082 -0.511 2.295 1.00 35.03 H new ATOM 0 HB2 MET A 10 12.213 -0.215 4.812 1.00 41.03 H new ATOM 0 HB3 MET A 10 12.781 -1.867 4.962 1.00 41.03 H new ATOM 0 HG2 MET A 10 14.742 -0.861 5.496 1.00 62.12 H new ATOM 0 HG3 MET A 10 14.947 -0.797 3.757 1.00 62.12 H new ATOM 0 HE1 MET A 10 15.992 2.746 3.513 1.00 41.54 H new ATOM 0 HE2 MET A 10 16.696 1.174 3.960 1.00 41.54 H new ATOM 0 HE3 MET A 10 15.585 1.290 2.574 1.00 41.54 H new ATOM 168 N PHE A 11 11.958 -3.540 2.609 1.00 12.52 N ATOM 169 CA PHE A 11 12.199 -4.936 2.266 1.00 22.02 C ATOM 170 C PHE A 11 11.359 -5.354 1.064 1.00 64.13 C ATOM 171 O PHE A 11 11.823 -6.086 0.191 1.00 15.41 O ATOM 172 CB PHE A 11 11.886 -5.838 3.461 1.00 40.24 C ATOM 173 CG PHE A 11 12.527 -5.384 4.740 1.00 34.11 C ATOM 174 CD1 PHE A 11 13.896 -5.502 4.925 1.00 32.23 C ATOM 175 CD2 PHE A 11 11.764 -4.839 5.760 1.00 61.43 C ATOM 176 CE1 PHE A 11 14.490 -5.084 6.102 1.00 55.31 C ATOM 177 CE2 PHE A 11 12.353 -4.420 6.938 1.00 72.13 C ATOM 178 CZ PHE A 11 13.717 -4.543 7.108 1.00 21.05 C ATOM 0 H PHE A 11 11.001 -3.335 2.895 1.00 12.52 H new ATOM 0 HA PHE A 11 13.252 -5.043 2.005 1.00 22.02 H new ATOM 0 HB2 PHE A 11 10.806 -5.880 3.601 1.00 40.24 H new ATOM 0 HB3 PHE A 11 12.218 -6.852 3.237 1.00 40.24 H new ATOM 0 HD1 PHE A 11 14.506 -5.925 4.141 1.00 32.23 H new ATOM 0 HD2 PHE A 11 10.696 -4.740 5.633 1.00 61.43 H new ATOM 0 HE1 PHE A 11 15.558 -5.181 6.233 1.00 55.31 H new ATOM 0 HE2 PHE A 11 11.746 -3.997 7.725 1.00 72.13 H new ATOM 0 HZ PHE A 11 14.179 -4.216 8.028 1.00 21.05 H new ATOM 188 N ARG A 12 10.116 -4.884 1.027 1.00 1.20 N ATOM 189 CA ARG A 12 9.208 -5.210 -0.065 1.00 54.13 C ATOM 190 C ARG A 12 8.128 -4.141 -0.213 1.00 4.55 C ATOM 191 O ARG A 12 7.961 -3.290 0.659 1.00 23.24 O ATOM 192 CB ARG A 12 8.559 -6.575 0.171 1.00 33.32 C ATOM 193 CG ARG A 12 8.177 -6.825 1.621 1.00 33.02 C ATOM 194 CD ARG A 12 7.530 -8.189 1.798 1.00 63.42 C ATOM 195 NE ARG A 12 6.576 -8.202 2.905 1.00 10.32 N ATOM 196 CZ ARG A 12 5.364 -7.664 2.836 1.00 44.44 C ATOM 197 NH1 ARG A 12 4.958 -7.076 1.719 1.00 31.13 N ATOM 198 NH2 ARG A 12 4.552 -7.716 3.886 1.00 42.22 N ATOM 0 H ARG A 12 9.715 -4.276 1.741 1.00 1.20 H new ATOM 0 HA ARG A 12 9.789 -5.246 -0.987 1.00 54.13 H new ATOM 0 HB2 ARG A 12 7.667 -6.656 -0.450 1.00 33.32 H new ATOM 0 HB3 ARG A 12 9.246 -7.356 -0.155 1.00 33.32 H new ATOM 0 HG2 ARG A 12 9.065 -6.758 2.249 1.00 33.02 H new ATOM 0 HG3 ARG A 12 7.490 -6.048 1.957 1.00 33.02 H new ATOM 0 HD2 ARG A 12 7.020 -8.471 0.877 1.00 63.42 H new ATOM 0 HD3 ARG A 12 8.303 -8.937 1.976 1.00 63.42 H new ATOM 0 HE ARG A 12 6.856 -8.649 3.778 1.00 10.32 H new ATOM 0 HH11 ARG A 12 5.577 -7.036 0.910 1.00 31.13 H new ATOM 0 HH12 ARG A 12 4.026 -6.664 1.669 1.00 31.13 H new ATOM 0 HH21 ARG A 12 4.859 -8.170 4.746 1.00 42.22 H new ATOM 0 HH22 ARG A 12 3.621 -7.302 3.832 1.00 42.22 H new ATOM 212 N ALA A 13 7.399 -4.193 -1.323 1.00 62.03 N ATOM 213 CA ALA A 13 6.335 -3.231 -1.582 1.00 12.10 C ATOM 214 C ALA A 13 5.249 -3.310 -0.514 1.00 55.30 C ATOM 215 O ALA A 13 4.764 -4.393 -0.188 1.00 50.35 O ATOM 216 CB ALA A 13 5.738 -3.464 -2.962 1.00 54.03 C ATOM 0 H ALA A 13 7.526 -4.890 -2.057 1.00 62.03 H new ATOM 0 HA ALA A 13 6.768 -2.231 -1.548 1.00 12.10 H new ATOM 0 HB1 ALA A 13 4.945 -2.739 -3.142 1.00 54.03 H new ATOM 0 HB2 ALA A 13 6.514 -3.348 -3.718 1.00 54.03 H new ATOM 0 HB3 ALA A 13 5.327 -4.472 -3.015 1.00 54.03 H new ATOM 222 N TYR A 14 4.874 -2.157 0.027 1.00 13.32 N ATOM 223 CA TYR A 14 3.849 -2.098 1.061 1.00 32.50 C ATOM 224 C TYR A 14 2.583 -1.427 0.534 1.00 63.54 C ATOM 225 O TYR A 14 2.498 -0.200 0.465 1.00 72.10 O ATOM 226 CB TYR A 14 4.371 -1.338 2.282 1.00 44.14 C ATOM 227 CG TYR A 14 3.648 -1.685 3.564 1.00 1.33 C ATOM 228 CD1 TYR A 14 2.320 -1.327 3.757 1.00 65.11 C ATOM 229 CD2 TYR A 14 4.294 -2.373 4.584 1.00 4.31 C ATOM 230 CE1 TYR A 14 1.657 -1.642 4.928 1.00 15.44 C ATOM 231 CE2 TYR A 14 3.640 -2.695 5.758 1.00 40.01 C ATOM 232 CZ TYR A 14 2.321 -2.327 5.925 1.00 54.11 C ATOM 233 OH TYR A 14 1.663 -2.643 7.091 1.00 3.22 O ATOM 0 H TYR A 14 5.264 -1.251 -0.233 1.00 13.32 H new ATOM 0 HA TYR A 14 3.604 -3.119 1.354 1.00 32.50 H new ATOM 0 HB2 TYR A 14 5.433 -1.550 2.405 1.00 44.14 H new ATOM 0 HB3 TYR A 14 4.278 -0.267 2.100 1.00 44.14 H new ATOM 0 HD1 TYR A 14 1.796 -0.793 2.978 1.00 65.11 H new ATOM 0 HD2 TYR A 14 5.327 -2.662 4.457 1.00 4.31 H new ATOM 0 HE1 TYR A 14 0.625 -1.354 5.062 1.00 15.44 H new ATOM 0 HE2 TYR A 14 4.158 -3.231 6.539 1.00 40.01 H new ATOM 0 HH TYR A 14 2.271 -3.126 7.689 1.00 3.22 H new ATOM 243 N CYS A 15 1.600 -2.242 0.165 1.00 75.20 N ATOM 244 CA CYS A 15 0.337 -1.731 -0.356 1.00 11.52 C ATOM 245 C CYS A 15 -0.756 -1.800 0.707 1.00 54.45 C ATOM 246 O CYS A 15 -0.668 -2.581 1.653 1.00 0.34 O ATOM 247 CB CYS A 15 -0.086 -2.524 -1.592 1.00 42.31 C ATOM 248 SG CYS A 15 1.156 -2.543 -2.926 1.00 24.44 S ATOM 0 H CYS A 15 1.654 -3.259 0.217 1.00 75.20 H new ATOM 0 HA CYS A 15 0.482 -0.687 -0.635 1.00 11.52 H new ATOM 0 HB2 CYS A 15 -0.301 -3.551 -1.296 1.00 42.31 H new ATOM 0 HB3 CYS A 15 -1.014 -2.104 -1.980 1.00 42.31 H new ATOM 253 N TYR A 16 -1.785 -0.978 0.540 1.00 4.00 N ATOM 254 CA TYR A 16 -2.897 -0.945 1.484 1.00 4.14 C ATOM 255 C TYR A 16 -4.178 -0.476 0.803 1.00 74.20 C ATOM 256 O TYR A 16 -4.166 -0.092 -0.367 1.00 53.23 O ATOM 257 CB TYR A 16 -2.566 -0.025 2.661 1.00 3.11 C ATOM 258 CG TYR A 16 -2.105 1.353 2.242 1.00 33.01 C ATOM 259 CD1 TYR A 16 -3.016 2.387 2.061 1.00 74.22 C ATOM 260 CD2 TYR A 16 -0.758 1.620 2.027 1.00 55.54 C ATOM 261 CE1 TYR A 16 -2.597 3.647 1.676 1.00 2.10 C ATOM 262 CE2 TYR A 16 -0.332 2.877 1.643 1.00 34.33 C ATOM 263 CZ TYR A 16 -1.256 3.887 1.469 1.00 11.33 C ATOM 264 OH TYR A 16 -0.837 5.141 1.088 1.00 41.42 O ATOM 0 H TYR A 16 -1.873 -0.326 -0.239 1.00 4.00 H new ATOM 0 HA TYR A 16 -3.055 -1.958 1.855 1.00 4.14 H new ATOM 0 HB2 TYR A 16 -3.448 0.073 3.294 1.00 3.11 H new ATOM 0 HB3 TYR A 16 -1.789 -0.490 3.267 1.00 3.11 H new ATOM 0 HD1 TYR A 16 -4.068 2.203 2.224 1.00 74.22 H new ATOM 0 HD2 TYR A 16 -0.032 0.832 2.162 1.00 55.54 H new ATOM 0 HE1 TYR A 16 -3.318 4.440 1.538 1.00 2.10 H new ATOM 0 HE2 TYR A 16 0.718 3.068 1.480 1.00 34.33 H new ATOM 0 HH TYR A 16 0.138 5.143 0.985 1.00 41.42 H new ATOM 274 N MET A 17 -5.281 -0.508 1.545 1.00 15.11 N ATOM 275 CA MET A 17 -6.571 -0.084 1.012 1.00 55.32 C ATOM 276 C MET A 17 -6.968 1.279 1.568 1.00 61.30 C ATOM 277 O MET A 17 -7.545 1.374 2.651 1.00 4.11 O ATOM 278 CB MET A 17 -7.650 -1.118 1.345 1.00 34.43 C ATOM 279 CG MET A 17 -7.756 -2.237 0.323 1.00 53.41 C ATOM 280 SD MET A 17 -8.475 -1.686 -1.238 1.00 33.44 S ATOM 281 CE MET A 17 -9.561 -3.060 -1.614 1.00 30.32 C ATOM 0 H MET A 17 -5.307 -0.822 2.515 1.00 15.11 H new ATOM 0 HA MET A 17 -6.479 -0.002 -0.071 1.00 55.32 H new ATOM 0 HB2 MET A 17 -7.438 -1.550 2.323 1.00 34.43 H new ATOM 0 HB3 MET A 17 -8.613 -0.614 1.421 1.00 34.43 H new ATOM 0 HG2 MET A 17 -6.764 -2.649 0.137 1.00 53.41 H new ATOM 0 HG3 MET A 17 -8.364 -3.043 0.734 1.00 53.41 H new ATOM 0 HE1 MET A 17 -10.079 -2.868 -2.554 1.00 30.32 H new ATOM 0 HE2 MET A 17 -8.974 -3.974 -1.703 1.00 30.32 H new ATOM 0 HE3 MET A 17 -10.292 -3.175 -0.814 1.00 30.32 H new ATOM 291 N ASP A 18 -6.655 2.332 0.821 1.00 33.34 N ATOM 292 CA ASP A 18 -6.978 3.691 1.242 1.00 44.51 C ATOM 293 C ASP A 18 -8.460 3.987 1.027 1.00 20.03 C ATOM 294 O ASP A 18 -8.818 4.947 0.343 1.00 32.13 O ATOM 295 CB ASP A 18 -6.127 4.702 0.473 1.00 14.20 C ATOM 296 CG ASP A 18 -6.338 6.123 0.956 1.00 32.04 C ATOM 297 OD1 ASP A 18 -5.818 6.462 2.040 1.00 33.31 O ATOM 298 OD2 ASP A 18 -7.021 6.896 0.251 1.00 45.40 O ATOM 0 H ASP A 18 -6.178 2.271 -0.079 1.00 33.34 H new ATOM 0 HA ASP A 18 -6.758 3.778 2.306 1.00 44.51 H new ATOM 0 HB2 ASP A 18 -5.074 4.439 0.576 1.00 14.20 H new ATOM 0 HB3 ASP A 18 -6.368 4.643 -0.588 1.00 14.20 H new