USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 Single : A 7 MET CE :methyl -175:sc= -2.89 (180deg=-3.24) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ARG A 2 2.424 -1.681 -3.001 1.00 33.11 N ATOM 12 CA ARG A 2 2.246 -2.849 -3.856 1.00 14.35 C ATOM 13 C ARG A 2 3.586 -3.517 -4.149 1.00 54.03 C ATOM 14 O ARG A 2 4.586 -2.844 -4.397 1.00 3.41 O ATOM 15 CB ARG A 2 1.565 -2.449 -5.166 1.00 32.01 C ATOM 16 CG ARG A 2 2.483 -1.716 -6.130 1.00 53.22 C ATOM 17 CD ARG A 2 1.728 -0.662 -6.925 1.00 41.22 C ATOM 18 NE ARG A 2 1.134 0.354 -6.061 1.00 13.32 N ATOM 19 CZ ARG A 2 0.382 1.353 -6.510 1.00 74.20 C ATOM 20 NH1 ARG A 2 0.133 1.468 -7.807 1.00 41.33 N ATOM 21 NH2 ARG A 2 -0.124 2.238 -5.661 1.00 11.21 N ATOM 0 HA ARG A 2 1.612 -3.562 -3.328 1.00 14.35 H new ATOM 0 HB2 ARG A 2 1.180 -3.345 -5.654 1.00 32.01 H new ATOM 0 HB3 ARG A 2 0.707 -1.815 -4.941 1.00 32.01 H new ATOM 0 HG2 ARG A 2 3.293 -1.243 -5.575 1.00 53.22 H new ATOM 0 HG3 ARG A 2 2.940 -2.431 -6.814 1.00 53.22 H new ATOM 0 HD2 ARG A 2 2.408 -0.185 -7.631 1.00 41.22 H new ATOM 0 HD3 ARG A 2 0.945 -1.142 -7.511 1.00 41.22 H new ATOM 0 HE ARG A 2 1.306 0.294 -5.057 1.00 13.32 H new ATOM 0 HH11 ARG A 2 0.519 0.789 -8.463 1.00 41.33 H new ATOM 0 HH12 ARG A 2 -0.445 2.236 -8.149 1.00 41.33 H new ATOM 0 HH21 ARG A 2 0.064 2.152 -4.662 1.00 11.21 H new ATOM 0 HH22 ARG A 2 -0.701 3.005 -6.007 1.00 11.21 H new ATOM 35 N CYS A 3 3.597 -4.845 -4.119 1.00 64.45 N ATOM 36 CA CYS A 3 4.813 -5.606 -4.381 1.00 44.22 C ATOM 37 C CYS A 3 5.457 -5.167 -5.693 1.00 62.55 C ATOM 38 O CYS A 3 4.776 -4.991 -6.704 1.00 13.02 O ATOM 39 CB CYS A 3 4.503 -7.103 -4.428 1.00 24.33 C ATOM 40 SG CYS A 3 5.951 -8.152 -4.779 1.00 2.21 S ATOM 0 H CYS A 3 2.777 -5.417 -3.916 1.00 64.45 H new ATOM 0 HA CYS A 3 5.515 -5.413 -3.570 1.00 44.22 H new ATOM 0 HB2 CYS A 3 4.073 -7.404 -3.473 1.00 24.33 H new ATOM 0 HB3 CYS A 3 3.745 -7.282 -5.190 1.00 24.33 H new ATOM 45 N CYS A 4 6.774 -4.994 -5.671 1.00 4.32 N ATOM 46 CA CYS A 4 7.512 -4.576 -6.857 1.00 73.11 C ATOM 47 C CYS A 4 8.348 -5.726 -7.411 1.00 33.32 C ATOM 48 O CYS A 4 8.497 -5.872 -8.625 1.00 12.11 O ATOM 49 CB CYS A 4 8.416 -3.386 -6.529 1.00 34.13 C ATOM 50 SG CYS A 4 8.459 -2.106 -7.824 1.00 65.12 S ATOM 0 H CYS A 4 7.353 -5.137 -4.844 1.00 4.32 H new ATOM 0 HA CYS A 4 6.790 -4.276 -7.616 1.00 73.11 H new ATOM 0 HB2 CYS A 4 8.079 -2.933 -5.597 1.00 34.13 H new ATOM 0 HB3 CYS A 4 9.429 -3.749 -6.358 1.00 34.13 H new ATOM 55 N LEU A 5 8.891 -6.541 -6.513 1.00 72.11 N ATOM 56 CA LEU A 5 9.712 -7.679 -6.911 1.00 31.42 C ATOM 57 C LEU A 5 9.581 -8.822 -5.908 1.00 44.34 C ATOM 58 O LEU A 5 10.132 -8.763 -4.809 1.00 44.01 O ATOM 59 CB LEU A 5 11.177 -7.258 -7.033 1.00 64.34 C ATOM 60 CG LEU A 5 11.816 -7.442 -8.411 1.00 32.54 C ATOM 61 CD1 LEU A 5 12.598 -6.200 -8.807 1.00 23.14 C ATOM 62 CD2 LEU A 5 12.717 -8.669 -8.421 1.00 10.41 C ATOM 0 H LEU A 5 8.778 -6.435 -5.505 1.00 72.11 H new ATOM 0 HA LEU A 5 9.359 -8.029 -7.881 1.00 31.42 H new ATOM 0 HB2 LEU A 5 11.257 -6.207 -6.755 1.00 64.34 H new ATOM 0 HB3 LEU A 5 11.759 -7.825 -6.306 1.00 64.34 H new ATOM 0 HG LEU A 5 11.022 -7.593 -9.142 1.00 32.54 H new ATOM 0 HD11 LEU A 5 13.045 -6.350 -9.790 1.00 23.14 H new ATOM 0 HD12 LEU A 5 11.926 -5.342 -8.841 1.00 23.14 H new ATOM 0 HD13 LEU A 5 13.384 -6.016 -8.075 1.00 23.14 H new ATOM 0 HD21 LEU A 5 13.163 -8.785 -9.409 1.00 10.41 H new ATOM 0 HD22 LEU A 5 13.506 -8.547 -7.679 1.00 10.41 H new ATOM 0 HD23 LEU A 5 12.128 -9.555 -8.183 1.00 10.41 H new ATOM 74 N VAL A 6 8.850 -9.862 -6.296 1.00 51.31 N ATOM 75 CA VAL A 6 8.650 -11.020 -5.433 1.00 54.30 C ATOM 76 C VAL A 6 9.669 -12.112 -5.734 1.00 23.30 C ATOM 77 O VAL A 6 10.102 -12.275 -6.875 1.00 13.54 O ATOM 78 CB VAL A 6 7.231 -11.599 -5.591 1.00 42.20 C ATOM 79 CG1 VAL A 6 6.992 -12.043 -7.026 1.00 64.11 C ATOM 80 CG2 VAL A 6 7.017 -12.753 -4.624 1.00 72.41 C ATOM 0 H VAL A 6 8.386 -9.926 -7.202 1.00 51.31 H new ATOM 0 HA VAL A 6 8.782 -10.677 -4.407 1.00 54.30 H new ATOM 0 HB VAL A 6 6.509 -10.817 -5.354 1.00 42.20 H new ATOM 0 HG11 VAL A 6 5.985 -12.449 -7.118 1.00 64.11 H new ATOM 0 HG12 VAL A 6 7.101 -11.189 -7.694 1.00 64.11 H new ATOM 0 HG13 VAL A 6 7.718 -12.810 -7.295 1.00 64.11 H new ATOM 0 HG21 VAL A 6 6.010 -13.150 -4.749 1.00 72.41 H new ATOM 0 HG22 VAL A 6 7.745 -13.538 -4.828 1.00 72.41 H new ATOM 0 HG23 VAL A 6 7.143 -12.399 -3.601 1.00 72.41 H new ATOM 90 N MET A 7 10.049 -12.860 -4.703 1.00 0.12 N ATOM 91 CA MET A 7 11.017 -13.939 -4.858 1.00 23.34 C ATOM 92 C MET A 7 10.325 -15.298 -4.834 1.00 72.33 C ATOM 93 O MET A 7 9.507 -15.590 -3.962 1.00 30.15 O ATOM 94 CB MET A 7 12.070 -13.871 -3.750 1.00 23.42 C ATOM 95 CG MET A 7 11.485 -13.958 -2.349 1.00 44.34 C ATOM 96 SD MET A 7 12.671 -13.495 -1.072 1.00 12.21 S ATOM 97 CE MET A 7 11.649 -12.470 -0.017 1.00 35.22 C ATOM 0 H MET A 7 9.701 -12.739 -3.752 1.00 0.12 H new ATOM 0 HA MET A 7 11.507 -13.818 -5.824 1.00 23.34 H new ATOM 0 HB2 MET A 7 12.784 -14.683 -3.888 1.00 23.42 H new ATOM 0 HB3 MET A 7 12.626 -12.938 -3.845 1.00 23.42 H new ATOM 0 HG2 MET A 7 10.613 -13.308 -2.283 1.00 44.34 H new ATOM 0 HG3 MET A 7 11.139 -14.975 -2.166 1.00 44.34 H new ATOM 0 HE1 MET A 7 12.262 -12.035 0.772 1.00 35.22 H new ATOM 0 HE2 MET A 7 11.200 -11.673 -0.609 1.00 35.22 H new ATOM 0 HE3 MET A 7 10.862 -13.078 0.429 1.00 35.22 H new ATOM 107 N PRO A 8 10.658 -16.150 -5.815 1.00 71.23 N ATOM 108 CA PRO A 8 10.079 -17.492 -5.929 1.00 23.34 C ATOM 109 C PRO A 8 10.559 -18.426 -4.822 1.00 53.51 C ATOM 110 O PRO A 8 10.029 -19.523 -4.649 1.00 33.12 O ATOM 111 CB PRO A 8 10.577 -17.979 -7.292 1.00 21.22 C ATOM 112 CG PRO A 8 11.831 -17.212 -7.533 1.00 62.12 C ATOM 113 CD PRO A 8 11.625 -15.869 -6.889 1.00 45.02 C ATOM 0 HA PRO A 8 8.993 -17.476 -5.837 1.00 23.34 H new ATOM 0 HB2 PRO A 8 10.765 -19.053 -7.284 1.00 21.22 H new ATOM 0 HB3 PRO A 8 9.841 -17.790 -8.073 1.00 21.22 H new ATOM 0 HG2 PRO A 8 12.691 -17.724 -7.101 1.00 62.12 H new ATOM 0 HG3 PRO A 8 12.025 -17.107 -8.600 1.00 62.12 H new ATOM 0 HD2 PRO A 8 12.557 -15.465 -6.495 1.00 45.02 H new ATOM 0 HD3 PRO A 8 11.236 -15.139 -7.599 1.00 45.02 H new ATOM 121 N VAL A 9 11.565 -17.982 -4.075 1.00 35.14 N ATOM 122 CA VAL A 9 12.114 -18.777 -2.983 1.00 63.32 C ATOM 123 C VAL A 9 11.618 -18.274 -1.632 1.00 71.24 C ATOM 124 O VAL A 9 11.306 -17.096 -1.457 1.00 64.11 O ATOM 125 CB VAL A 9 13.654 -18.755 -2.993 1.00 4.33 C ATOM 126 CG1 VAL A 9 14.186 -19.125 -4.369 1.00 75.30 C ATOM 127 CG2 VAL A 9 14.169 -17.389 -2.563 1.00 64.24 C ATOM 0 H VAL A 9 12.016 -17.077 -4.206 1.00 35.14 H new ATOM 0 HA VAL A 9 11.771 -19.801 -3.133 1.00 63.32 H new ATOM 0 HB VAL A 9 14.015 -19.496 -2.280 1.00 4.33 H new ATOM 0 HG11 VAL A 9 15.276 -19.104 -4.356 1.00 75.30 H new ATOM 0 HG12 VAL A 9 13.846 -20.126 -4.633 1.00 75.30 H new ATOM 0 HG13 VAL A 9 13.818 -18.411 -5.105 1.00 75.30 H new ATOM 0 HG21 VAL A 9 15.259 -17.391 -2.576 1.00 64.24 H new ATOM 0 HG22 VAL A 9 13.799 -16.628 -3.250 1.00 64.24 H new ATOM 0 HG23 VAL A 9 13.818 -17.169 -1.555 1.00 64.24 H new ATOM 137 N PRO A 10 11.542 -19.187 -0.653 1.00 20.04 N ATOM 138 CA PRO A 10 11.085 -18.859 0.701 1.00 31.11 C ATOM 139 C PRO A 10 12.084 -17.989 1.456 1.00 43.14 C ATOM 140 O PRO A 10 13.280 -18.278 1.509 1.00 71.15 O ATOM 141 CB PRO A 10 10.954 -20.228 1.373 1.00 63.42 C ATOM 142 CG PRO A 10 11.899 -21.107 0.628 1.00 22.24 C ATOM 143 CD PRO A 10 11.897 -20.609 -0.791 1.00 22.44 C ATOM 0 HA PRO A 10 10.159 -18.284 0.690 1.00 31.11 H new ATOM 0 HB2 PRO A 10 11.212 -20.176 2.431 1.00 63.42 H new ATOM 0 HB3 PRO A 10 9.932 -20.603 1.312 1.00 63.42 H new ATOM 0 HG2 PRO A 10 12.900 -21.057 1.058 1.00 22.24 H new ATOM 0 HG3 PRO A 10 11.583 -22.149 0.676 1.00 22.24 H new ATOM 0 HD2 PRO A 10 12.871 -20.736 -1.263 1.00 22.44 H new ATOM 0 HD3 PRO A 10 11.174 -21.146 -1.404 1.00 22.44 H new ATOM 151 N PRO A 11 11.586 -16.897 2.054 1.00 32.13 N ATOM 152 CA PRO A 11 10.165 -16.542 1.998 1.00 74.45 C ATOM 153 C PRO A 11 9.734 -16.095 0.605 1.00 71.22 C ATOM 154 O PRO A 11 10.397 -15.272 -0.026 1.00 52.14 O ATOM 155 CB PRO A 11 10.048 -15.384 2.991 1.00 2.30 C ATOM 156 CG PRO A 11 11.412 -14.785 3.036 1.00 54.11 C ATOM 157 CD PRO A 11 12.371 -15.924 2.832 1.00 23.43 C ATOM 0 HA PRO A 11 9.524 -17.391 2.236 1.00 74.45 H new ATOM 0 HB2 PRO A 11 9.306 -14.655 2.664 1.00 2.30 H new ATOM 0 HB3 PRO A 11 9.737 -15.736 3.975 1.00 2.30 H new ATOM 0 HG2 PRO A 11 11.532 -14.030 2.259 1.00 54.11 H new ATOM 0 HG3 PRO A 11 11.590 -14.291 3.991 1.00 54.11 H new ATOM 0 HD2 PRO A 11 13.264 -15.606 2.294 1.00 23.43 H new ATOM 0 HD3 PRO A 11 12.704 -16.344 3.781 1.00 23.43 H new ATOM 165 N PHE A 12 8.619 -16.643 0.131 1.00 45.51 N ATOM 166 CA PHE A 12 8.100 -16.300 -1.188 1.00 45.01 C ATOM 167 C PHE A 12 7.552 -14.876 -1.204 1.00 23.02 C ATOM 168 O PHE A 12 7.151 -14.365 -2.249 1.00 64.53 O ATOM 169 CB PHE A 12 7.004 -17.285 -1.600 1.00 25.11 C ATOM 170 CG PHE A 12 7.423 -18.724 -1.498 1.00 34.13 C ATOM 171 CD1 PHE A 12 8.027 -19.361 -2.569 1.00 72.43 C ATOM 172 CD2 PHE A 12 7.211 -19.439 -0.330 1.00 71.52 C ATOM 173 CE1 PHE A 12 8.413 -20.685 -2.479 1.00 22.54 C ATOM 174 CE2 PHE A 12 7.595 -20.763 -0.233 1.00 65.44 C ATOM 175 CZ PHE A 12 8.196 -21.388 -1.309 1.00 42.42 C ATOM 0 H PHE A 12 8.058 -17.326 0.641 1.00 45.51 H new ATOM 0 HA PHE A 12 8.922 -16.362 -1.901 1.00 45.01 H new ATOM 0 HB2 PHE A 12 6.128 -17.125 -0.972 1.00 25.11 H new ATOM 0 HB3 PHE A 12 6.704 -17.074 -2.626 1.00 25.11 H new ATOM 0 HD1 PHE A 12 8.199 -18.817 -3.486 1.00 72.43 H new ATOM 0 HD2 PHE A 12 6.740 -18.956 0.514 1.00 71.52 H new ATOM 0 HE1 PHE A 12 8.884 -21.170 -3.322 1.00 22.54 H new ATOM 0 HE2 PHE A 12 7.425 -21.309 0.683 1.00 65.44 H new ATOM 0 HZ PHE A 12 8.495 -22.423 -1.236 1.00 42.42 H new ATOM 185 N ALA A 13 7.538 -14.241 -0.036 1.00 72.05 N ATOM 186 CA ALA A 13 7.041 -12.876 0.085 1.00 74.24 C ATOM 187 C ALA A 13 7.774 -11.938 -0.868 1.00 72.33 C ATOM 188 O ALA A 13 8.639 -12.366 -1.633 1.00 52.34 O ATOM 189 CB ALA A 13 7.180 -12.389 1.519 1.00 2.03 C ATOM 0 H ALA A 13 7.865 -14.650 0.839 1.00 72.05 H new ATOM 0 HA ALA A 13 5.985 -12.875 -0.187 1.00 74.24 H new ATOM 0 HB1 ALA A 13 6.805 -11.368 1.595 1.00 2.03 H new ATOM 0 HB2 ALA A 13 6.605 -13.037 2.181 1.00 2.03 H new ATOM 0 HB3 ALA A 13 8.230 -12.412 1.811 1.00 2.03 H new ATOM 195 N CYS A 14 7.422 -10.658 -0.818 1.00 3.23 N ATOM 196 CA CYS A 14 8.046 -9.659 -1.677 1.00 53.31 C ATOM 197 C CYS A 14 9.337 -9.135 -1.055 1.00 30.24 C ATOM 198 O CYS A 14 9.466 -9.066 0.168 1.00 41.43 O ATOM 199 CB CYS A 14 7.081 -8.498 -1.928 1.00 72.24 C ATOM 200 SG CYS A 14 7.460 -7.526 -3.421 1.00 42.15 S ATOM 0 H CYS A 14 6.707 -10.288 -0.191 1.00 3.23 H new ATOM 0 HA CYS A 14 8.288 -10.135 -2.627 1.00 53.31 H new ATOM 0 HB2 CYS A 14 6.068 -8.893 -2.012 1.00 72.24 H new ATOM 0 HB3 CYS A 14 7.094 -7.835 -1.063 1.00 72.24 H new ATOM 205 N VAL A 15 10.291 -8.768 -1.905 1.00 13.13 N ATOM 206 CA VAL A 15 11.571 -8.249 -1.439 1.00 64.42 C ATOM 207 C VAL A 15 11.597 -6.726 -1.486 1.00 1.22 C ATOM 208 O VAL A 15 12.155 -6.076 -0.601 1.00 53.44 O ATOM 209 CB VAL A 15 12.738 -8.798 -2.282 1.00 5.44 C ATOM 210 CG1 VAL A 15 14.065 -8.250 -1.777 1.00 31.52 C ATOM 211 CG2 VAL A 15 12.739 -10.319 -2.265 1.00 13.23 C ATOM 0 H VAL A 15 10.201 -8.821 -2.920 1.00 13.13 H new ATOM 0 HA VAL A 15 11.690 -8.579 -0.407 1.00 64.42 H new ATOM 0 HB VAL A 15 12.605 -8.470 -3.313 1.00 5.44 H new ATOM 0 HG11 VAL A 15 14.878 -8.648 -2.384 1.00 31.52 H new ATOM 0 HG12 VAL A 15 14.060 -7.162 -1.847 1.00 31.52 H new ATOM 0 HG13 VAL A 15 14.209 -8.546 -0.738 1.00 31.52 H new ATOM 0 HG21 VAL A 15 13.570 -10.689 -2.866 1.00 13.23 H new ATOM 0 HG22 VAL A 15 12.847 -10.671 -1.239 1.00 13.23 H new ATOM 0 HG23 VAL A 15 11.800 -10.688 -2.678 1.00 13.23 H new ATOM 221 N LYS A 16 10.989 -6.161 -2.523 1.00 43.25 N ATOM 222 CA LYS A 16 10.940 -4.713 -2.686 1.00 51.34 C ATOM 223 C LYS A 16 9.521 -4.248 -2.998 1.00 72.53 C ATOM 224 O LYS A 16 8.921 -4.673 -3.986 1.00 60.21 O ATOM 225 CB LYS A 16 11.889 -4.272 -3.803 1.00 1.32 C ATOM 226 CG LYS A 16 13.062 -3.441 -3.311 1.00 53.14 C ATOM 227 CD LYS A 16 12.683 -1.977 -3.160 1.00 64.01 C ATOM 228 CE LYS A 16 13.288 -1.372 -1.902 1.00 61.23 C ATOM 229 NZ LYS A 16 12.867 0.043 -1.710 1.00 1.22 N ATOM 0 H LYS A 16 10.523 -6.684 -3.264 1.00 43.25 H new ATOM 0 HA LYS A 16 11.255 -4.256 -1.748 1.00 51.34 H new ATOM 0 HB2 LYS A 16 12.270 -5.156 -4.315 1.00 1.32 H new ATOM 0 HB3 LYS A 16 11.328 -3.695 -4.538 1.00 1.32 H new ATOM 0 HG2 LYS A 16 13.408 -3.829 -2.353 1.00 53.14 H new ATOM 0 HG3 LYS A 16 13.893 -3.533 -4.011 1.00 53.14 H new ATOM 0 HD2 LYS A 16 13.023 -1.420 -4.033 1.00 64.01 H new ATOM 0 HD3 LYS A 16 11.598 -1.883 -3.125 1.00 64.01 H new ATOM 0 HE2 LYS A 16 12.988 -1.961 -1.035 1.00 61.23 H new ATOM 0 HE3 LYS A 16 14.375 -1.423 -1.961 1.00 61.23 H new ATOM 0 HZ1 LYS A 16 13.300 0.419 -0.843 1.00 1.22 H new ATOM 0 HZ2 LYS A 16 13.175 0.611 -2.525 1.00 1.22 H new ATOM 0 HZ3 LYS A 16 11.831 0.089 -1.628 1.00 1.22 H new ATOM 243 N PHE A 17 8.990 -3.373 -2.151 1.00 33.42 N ATOM 244 CA PHE A 17 7.641 -2.851 -2.337 1.00 31.03 C ATOM 245 C PHE A 17 7.677 -1.475 -2.995 1.00 74.13 C ATOM 246 O PHE A 17 8.482 -0.619 -2.628 1.00 14.22 O ATOM 247 CB PHE A 17 6.914 -2.767 -0.993 1.00 0.01 C ATOM 248 CG PHE A 17 6.241 -4.049 -0.594 1.00 73.14 C ATOM 249 CD1 PHE A 17 5.014 -4.400 -1.135 1.00 65.34 C ATOM 250 CD2 PHE A 17 6.834 -4.903 0.322 1.00 52.23 C ATOM 251 CE1 PHE A 17 4.392 -5.580 -0.771 1.00 43.41 C ATOM 252 CE2 PHE A 17 6.217 -6.083 0.689 1.00 33.45 C ATOM 253 CZ PHE A 17 4.994 -6.422 0.143 1.00 11.34 C ATOM 0 H PHE A 17 9.473 -3.010 -1.329 1.00 33.42 H new ATOM 0 HA PHE A 17 7.101 -3.534 -2.992 1.00 31.03 H new ATOM 0 HB2 PHE A 17 7.628 -2.485 -0.220 1.00 0.01 H new ATOM 0 HB3 PHE A 17 6.168 -1.974 -1.042 1.00 0.01 H new ATOM 0 HD1 PHE A 17 4.538 -3.744 -1.849 1.00 65.34 H new ATOM 0 HD2 PHE A 17 7.789 -4.643 0.754 1.00 52.23 H new ATOM 0 HE1 PHE A 17 3.437 -5.843 -1.201 1.00 43.41 H new ATOM 0 HE2 PHE A 17 6.691 -6.741 1.403 1.00 33.45 H new ATOM 0 HZ PHE A 17 4.510 -7.344 0.430 1.00 11.34 H new ATOM 263 N CYS A 18 6.799 -1.270 -3.972 1.00 33.24 N ATOM 264 CA CYS A 18 6.729 0.000 -4.684 1.00 13.14 C ATOM 265 C CYS A 18 5.795 0.973 -3.970 1.00 35.02 C ATOM 266 O CYS A 18 4.680 0.614 -3.590 1.00 51.23 O ATOM 267 CB CYS A 18 6.251 -0.222 -6.120 1.00 33.11 C ATOM 268 SG CYS A 18 7.589 -0.230 -7.356 1.00 31.41 S ATOM 0 H CYS A 18 6.126 -1.968 -4.288 1.00 33.24 H new ATOM 0 HA CYS A 18 7.729 0.432 -4.704 1.00 13.14 H new ATOM 0 HB2 CYS A 18 5.718 -1.171 -6.171 1.00 33.11 H new ATOM 0 HB3 CYS A 18 5.537 0.559 -6.379 1.00 33.11 H new ATOM 273 N SER A 19 6.258 2.206 -3.791 1.00 33.00 N ATOM 274 CA SER A 19 5.466 3.230 -3.120 1.00 12.11 C ATOM 275 C SER A 19 4.792 4.148 -4.135 1.00 71.14 C ATOM 276 O SER A 19 5.331 4.402 -5.211 1.00 64.42 O ATOM 277 CB SER A 19 6.349 4.053 -2.179 1.00 74.52 C ATOM 278 OG SER A 19 7.195 4.926 -2.907 1.00 73.32 O ATOM 0 H SER A 19 7.178 2.520 -4.101 1.00 33.00 H new ATOM 0 HA SER A 19 4.692 2.731 -2.537 1.00 12.11 H new ATOM 0 HB2 SER A 19 5.722 4.631 -1.500 1.00 74.52 H new ATOM 0 HB3 SER A 19 6.953 3.385 -1.565 1.00 74.52 H new ATOM 0 HG SER A 19 7.748 5.442 -2.283 1.00 73.32 H new