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 -174:sc= -0.678 (180deg=-0.739) 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 2.521 -1.365 -2.484 1.00 22.21 N ATOM 12 CA ARG A 2 2.264 -2.519 -3.337 1.00 60.20 C ATOM 13 C ARG A 2 3.555 -3.279 -3.627 1.00 70.13 C ATOM 14 O ARG A 2 4.649 -2.719 -3.550 1.00 12.24 O ATOM 15 CB ARG A 2 1.615 -2.076 -4.649 1.00 54.42 C ATOM 16 CG ARG A 2 2.586 -1.423 -5.619 1.00 52.22 C ATOM 17 CD ARG A 2 1.879 -0.435 -6.535 1.00 24.32 C ATOM 18 NE ARG A 2 2.135 -0.717 -7.945 1.00 3.22 N ATOM 19 CZ ARG A 2 1.641 -1.770 -8.585 1.00 74.15 C ATOM 20 NH1 ARG A 2 0.868 -2.637 -7.946 1.00 14.45 N ATOM 21 NH2 ARG A 2 1.919 -1.958 -9.869 1.00 74.12 N ATOM 0 HA ARG A 2 1.581 -3.185 -2.809 1.00 60.20 H new ATOM 0 HB2 ARG A 2 1.161 -2.942 -5.131 1.00 54.42 H new ATOM 0 HB3 ARG A 2 0.810 -1.376 -4.428 1.00 54.42 H new ATOM 0 HG2 ARG A 2 3.368 -0.908 -5.061 1.00 52.22 H new ATOM 0 HG3 ARG A 2 3.075 -2.191 -6.218 1.00 52.22 H new ATOM 0 HD2 ARG A 2 0.806 -0.470 -6.347 1.00 24.32 H new ATOM 0 HD3 ARG A 2 2.210 0.577 -6.302 1.00 24.32 H new ATOM 0 HE ARG A 2 2.726 -0.069 -8.467 1.00 3.22 H new ATOM 0 HH11 ARG A 2 0.651 -2.496 -6.959 1.00 14.45 H new ATOM 0 HH12 ARG A 2 0.490 -3.445 -8.441 1.00 14.45 H new ATOM 0 HH21 ARG A 2 2.513 -1.293 -10.365 1.00 74.12 H new ATOM 0 HH22 ARG A 2 1.539 -2.767 -10.360 1.00 74.12 H new ATOM 35 N CYS A 3 3.420 -4.558 -3.962 1.00 21.13 N ATOM 36 CA CYS A 3 4.574 -5.396 -4.263 1.00 25.12 C ATOM 37 C CYS A 3 5.307 -4.888 -5.501 1.00 61.23 C ATOM 38 O CYS A 3 4.708 -4.716 -6.563 1.00 43.34 O ATOM 39 CB CYS A 3 4.137 -6.847 -4.475 1.00 14.42 C ATOM 40 SG CYS A 3 5.515 -8.008 -4.740 1.00 74.04 S ATOM 0 H CYS A 3 2.522 -5.037 -4.032 1.00 21.13 H new ATOM 0 HA CYS A 3 5.256 -5.350 -3.414 1.00 25.12 H new ATOM 0 HB2 CYS A 3 3.563 -7.173 -3.607 1.00 14.42 H new ATOM 0 HB3 CYS A 3 3.468 -6.892 -5.334 1.00 14.42 H new ATOM 45 N CYS A 4 6.607 -4.651 -5.357 1.00 55.43 N ATOM 46 CA CYS A 4 7.422 -4.163 -6.463 1.00 3.54 C ATOM 47 C CYS A 4 8.205 -5.303 -7.106 1.00 71.53 C ATOM 48 O CYS A 4 8.422 -5.316 -8.319 1.00 4.43 O ATOM 49 CB CYS A 4 8.387 -3.080 -5.973 1.00 73.32 C ATOM 50 SG CYS A 4 8.464 -1.612 -7.048 1.00 42.14 S ATOM 0 H CYS A 4 7.118 -4.789 -4.485 1.00 55.43 H new ATOM 0 HA CYS A 4 6.755 -3.736 -7.212 1.00 3.54 H new ATOM 0 HB2 CYS A 4 8.089 -2.769 -4.972 1.00 73.32 H new ATOM 0 HB3 CYS A 4 9.386 -3.509 -5.889 1.00 73.32 H new ATOM 55 N LEU A 5 8.626 -6.261 -6.287 1.00 14.31 N ATOM 56 CA LEU A 5 9.384 -7.407 -6.775 1.00 60.23 C ATOM 57 C LEU A 5 9.291 -8.577 -5.800 1.00 44.34 C ATOM 58 O LEU A 5 9.847 -8.529 -4.703 1.00 22.40 O ATOM 59 CB LEU A 5 10.849 -7.021 -6.989 1.00 33.23 C ATOM 60 CG LEU A 5 11.582 -7.763 -8.107 1.00 24.15 C ATOM 61 CD1 LEU A 5 12.676 -6.888 -8.700 1.00 31.44 C ATOM 62 CD2 LEU A 5 12.165 -9.069 -7.587 1.00 32.43 C ATOM 0 H LEU A 5 8.455 -6.266 -5.281 1.00 14.31 H new ATOM 0 HA LEU A 5 8.954 -7.717 -7.727 1.00 60.23 H new ATOM 0 HB2 LEU A 5 10.895 -5.952 -7.198 1.00 33.23 H new ATOM 0 HB3 LEU A 5 11.388 -7.187 -6.056 1.00 33.23 H new ATOM 0 HG LEU A 5 10.865 -7.996 -8.894 1.00 24.15 H new ATOM 0 HD11 LEU A 5 13.187 -7.432 -9.494 1.00 31.44 H new ATOM 0 HD12 LEU A 5 12.234 -5.980 -9.109 1.00 31.44 H new ATOM 0 HD13 LEU A 5 13.392 -6.624 -7.922 1.00 31.44 H new ATOM 0 HD21 LEU A 5 12.683 -9.584 -8.396 1.00 32.43 H new ATOM 0 HD22 LEU A 5 12.869 -8.858 -6.782 1.00 32.43 H new ATOM 0 HD23 LEU A 5 11.361 -9.702 -7.210 1.00 32.43 H new ATOM 74 N VAL A 6 8.587 -9.627 -6.210 1.00 32.15 N ATOM 75 CA VAL A 6 8.424 -10.811 -5.374 1.00 41.20 C ATOM 76 C VAL A 6 9.502 -11.847 -5.673 1.00 75.02 C ATOM 77 O VAL A 6 9.931 -11.998 -6.816 1.00 70.25 O ATOM 78 CB VAL A 6 7.039 -11.454 -5.575 1.00 51.33 C ATOM 79 CG1 VAL A 6 6.813 -11.788 -7.042 1.00 41.50 C ATOM 80 CG2 VAL A 6 6.898 -12.696 -4.709 1.00 71.43 C ATOM 0 H VAL A 6 8.121 -9.682 -7.115 1.00 32.15 H new ATOM 0 HA VAL A 6 8.517 -10.483 -4.339 1.00 41.20 H new ATOM 0 HB VAL A 6 6.277 -10.737 -5.269 1.00 51.33 H new ATOM 0 HG11 VAL A 6 5.829 -12.241 -7.165 1.00 41.50 H new ATOM 0 HG12 VAL A 6 6.868 -10.876 -7.636 1.00 41.50 H new ATOM 0 HG13 VAL A 6 7.579 -12.487 -7.378 1.00 41.50 H new ATOM 0 HG21 VAL A 6 5.913 -13.137 -4.864 1.00 71.43 H new ATOM 0 HG22 VAL A 6 7.667 -13.419 -4.982 1.00 71.43 H new ATOM 0 HG23 VAL A 6 7.013 -12.423 -3.660 1.00 71.43 H new ATOM 90 N MET A 7 9.934 -12.559 -4.638 1.00 32.04 N ATOM 91 CA MET A 7 10.961 -13.583 -4.790 1.00 73.21 C ATOM 92 C MET A 7 10.338 -14.975 -4.833 1.00 21.12 C ATOM 93 O MET A 7 9.507 -15.335 -3.999 1.00 20.40 O ATOM 94 CB MET A 7 11.970 -13.498 -3.644 1.00 22.22 C ATOM 95 CG MET A 7 11.344 -13.667 -2.269 1.00 23.31 C ATOM 96 SD MET A 7 12.466 -13.209 -0.934 1.00 23.42 S ATOM 97 CE MET A 7 11.387 -12.209 0.087 1.00 2.31 C ATOM 0 H MET A 7 9.589 -12.446 -3.685 1.00 32.04 H new ATOM 0 HA MET A 7 11.478 -13.406 -5.733 1.00 73.21 H new ATOM 0 HB2 MET A 7 12.732 -14.265 -3.784 1.00 22.22 H new ATOM 0 HB3 MET A 7 12.476 -12.534 -3.688 1.00 22.22 H new ATOM 0 HG2 MET A 7 10.443 -13.057 -2.207 1.00 23.31 H new ATOM 0 HG3 MET A 7 11.036 -14.704 -2.139 1.00 23.31 H new ATOM 0 HE1 MET A 7 11.963 -11.764 0.898 1.00 2.31 H new ATOM 0 HE2 MET A 7 10.942 -11.419 -0.518 1.00 2.31 H new ATOM 0 HE3 MET A 7 10.598 -12.835 0.504 1.00 2.31 H new ATOM 107 N PRO A 8 10.747 -15.777 -5.827 1.00 25.32 N ATOM 108 CA PRO A 8 10.242 -17.142 -6.001 1.00 64.33 C ATOM 109 C PRO A 8 10.731 -18.086 -4.907 1.00 51.52 C ATOM 110 O PRO A 8 10.254 -19.214 -4.788 1.00 63.44 O ATOM 111 CB PRO A 8 10.811 -17.560 -7.360 1.00 55.30 C ATOM 112 CG PRO A 8 12.031 -16.724 -7.533 1.00 42.53 C ATOM 113 CD PRO A 8 11.735 -15.414 -6.856 1.00 44.35 C ATOM 0 HA PRO A 8 9.154 -17.183 -5.947 1.00 64.33 H new ATOM 0 HB2 PRO A 8 11.053 -18.623 -7.378 1.00 55.30 H new ATOM 0 HB3 PRO A 8 10.093 -17.383 -8.161 1.00 55.30 H new ATOM 0 HG2 PRO A 8 12.901 -17.206 -7.087 1.00 42.53 H new ATOM 0 HG3 PRO A 8 12.256 -16.575 -8.589 1.00 42.53 H new ATOM 0 HD2 PRO A 8 12.632 -14.978 -6.416 1.00 44.35 H new ATOM 0 HD3 PRO A 8 11.335 -14.681 -7.557 1.00 44.35 H new ATOM 121 N VAL A 9 11.684 -17.615 -4.109 1.00 22.30 N ATOM 122 CA VAL A 9 12.236 -18.417 -3.023 1.00 41.51 C ATOM 123 C VAL A 9 11.662 -17.988 -1.677 1.00 71.23 C ATOM 124 O VAL A 9 11.278 -16.836 -1.477 1.00 14.12 O ATOM 125 CB VAL A 9 13.772 -18.310 -2.971 1.00 52.41 C ATOM 126 CG1 VAL A 9 14.375 -18.610 -4.335 1.00 54.30 C ATOM 127 CG2 VAL A 9 14.193 -16.931 -2.484 1.00 62.34 C ATOM 0 H VAL A 9 12.090 -16.683 -4.194 1.00 22.30 H new ATOM 0 HA VAL A 9 11.958 -19.452 -3.221 1.00 41.51 H new ATOM 0 HB VAL A 9 14.147 -19.050 -2.264 1.00 52.41 H new ATOM 0 HG11 VAL A 9 15.461 -18.529 -4.279 1.00 54.30 H new ATOM 0 HG12 VAL A 9 14.101 -19.620 -4.640 1.00 54.30 H new ATOM 0 HG13 VAL A 9 13.996 -17.896 -5.066 1.00 54.30 H new ATOM 0 HG21 VAL A 9 15.281 -16.873 -2.453 1.00 62.34 H new ATOM 0 HG22 VAL A 9 13.808 -16.172 -3.164 1.00 62.34 H new ATOM 0 HG23 VAL A 9 13.792 -16.760 -1.485 1.00 62.34 H new ATOM 137 N PRO A 10 11.602 -18.937 -0.731 1.00 13.31 N ATOM 138 CA PRO A 10 11.077 -18.681 0.614 1.00 74.13 C ATOM 139 C PRO A 10 11.996 -17.783 1.434 1.00 1.00 C ATOM 140 O PRO A 10 13.203 -18.009 1.527 1.00 12.13 O ATOM 141 CB PRO A 10 10.999 -20.078 1.236 1.00 41.34 C ATOM 142 CG PRO A 10 12.020 -20.877 0.501 1.00 54.30 C ATOM 143 CD PRO A 10 12.042 -20.332 -0.900 1.00 41.43 C ATOM 0 HA PRO A 10 10.121 -18.158 0.586 1.00 74.13 H new ATOM 0 HB2 PRO A 10 11.213 -20.048 2.304 1.00 41.34 H new ATOM 0 HB3 PRO A 10 10.003 -20.507 1.122 1.00 41.34 H new ATOM 0 HG2 PRO A 10 12.999 -20.786 0.971 1.00 54.30 H new ATOM 0 HG3 PRO A 10 11.763 -21.936 0.504 1.00 54.30 H new ATOM 0 HD2 PRO A 10 13.039 -20.389 -1.337 1.00 41.43 H new ATOM 0 HD3 PRO A 10 11.373 -20.887 -1.558 1.00 41.43 H new ATOM 151 N PRO A 11 11.415 -16.739 2.044 1.00 20.31 N ATOM 152 CA PRO A 11 9.980 -16.460 1.940 1.00 73.12 C ATOM 153 C PRO A 11 9.580 -15.992 0.545 1.00 61.45 C ATOM 154 O PRO A 11 10.218 -15.112 -0.032 1.00 42.53 O ATOM 155 CB PRO A 11 9.761 -15.342 2.962 1.00 52.32 C ATOM 156 CG PRO A 11 11.086 -14.672 3.080 1.00 22.14 C ATOM 157 CD PRO A 11 12.115 -15.751 2.882 1.00 34.13 C ATOM 0 HA PRO A 11 9.378 -17.349 2.125 1.00 73.12 H new ATOM 0 HB2 PRO A 11 8.993 -14.645 2.627 1.00 52.32 H new ATOM 0 HB3 PRO A 11 9.432 -15.741 3.921 1.00 52.32 H new ATOM 0 HG2 PRO A 11 11.194 -13.887 2.331 1.00 22.14 H new ATOM 0 HG3 PRO A 11 11.199 -14.199 4.056 1.00 22.14 H new ATOM 0 HD2 PRO A 11 13.009 -15.368 2.390 1.00 34.13 H new ATOM 0 HD3 PRO A 11 12.433 -16.182 3.831 1.00 34.13 H new ATOM 165 N PHE A 12 8.520 -16.587 0.007 1.00 21.12 N ATOM 166 CA PHE A 12 8.036 -16.231 -1.321 1.00 74.34 C ATOM 167 C PHE A 12 7.427 -14.832 -1.322 1.00 4.12 C ATOM 168 O PHE A 12 7.072 -14.298 -2.372 1.00 60.33 O ATOM 169 CB PHE A 12 6.999 -17.250 -1.799 1.00 71.31 C ATOM 170 CG PHE A 12 7.480 -18.671 -1.732 1.00 63.55 C ATOM 171 CD1 PHE A 12 8.158 -19.238 -2.800 1.00 2.11 C ATOM 172 CD2 PHE A 12 7.255 -19.441 -0.602 1.00 44.23 C ATOM 173 CE1 PHE A 12 8.601 -20.546 -2.741 1.00 45.44 C ATOM 174 CE2 PHE A 12 7.697 -20.749 -0.538 1.00 32.12 C ATOM 175 CZ PHE A 12 8.372 -21.302 -1.609 1.00 14.24 C ATOM 0 H PHE A 12 7.980 -17.318 0.471 1.00 21.12 H new ATOM 0 HA PHE A 12 8.886 -16.239 -2.004 1.00 74.34 H new ATOM 0 HB2 PHE A 12 6.098 -17.151 -1.194 1.00 71.31 H new ATOM 0 HB3 PHE A 12 6.720 -17.017 -2.827 1.00 71.31 H new ATOM 0 HD1 PHE A 12 8.342 -18.651 -3.688 1.00 2.11 H new ATOM 0 HD2 PHE A 12 6.728 -19.014 0.239 1.00 44.23 H new ATOM 0 HE1 PHE A 12 9.126 -20.977 -3.581 1.00 45.44 H new ATOM 0 HE2 PHE A 12 7.515 -21.338 0.349 1.00 32.12 H new ATOM 0 HZ PHE A 12 8.720 -22.323 -1.561 1.00 14.24 H new ATOM 185 N ALA A 13 7.311 -14.244 -0.136 1.00 13.41 N ATOM 186 CA ALA A 13 6.747 -12.906 0.001 1.00 23.34 C ATOM 187 C ALA A 13 7.502 -11.901 -0.862 1.00 61.32 C ATOM 188 O ALA A 13 8.426 -12.264 -1.591 1.00 3.23 O ATOM 189 CB ALA A 13 6.767 -12.472 1.459 1.00 25.25 C ATOM 0 H ALA A 13 7.600 -14.672 0.743 1.00 13.41 H new ATOM 0 HA ALA A 13 5.713 -12.937 -0.344 1.00 23.34 H new ATOM 0 HB1 ALA A 13 6.343 -11.472 1.547 1.00 25.25 H new ATOM 0 HB2 ALA A 13 6.177 -13.169 2.054 1.00 25.25 H new ATOM 0 HB3 ALA A 13 7.795 -12.464 1.822 1.00 25.25 H new ATOM 195 N CYS A 14 7.102 -10.637 -0.777 1.00 3.01 N ATOM 196 CA CYS A 14 7.740 -9.579 -1.551 1.00 53.12 C ATOM 197 C CYS A 14 8.975 -9.047 -0.831 1.00 2.41 C ATOM 198 O CYS A 14 8.953 -8.823 0.380 1.00 44.25 O ATOM 199 CB CYS A 14 6.752 -8.438 -1.804 1.00 44.05 C ATOM 200 SG CYS A 14 7.058 -7.519 -3.347 1.00 50.04 S ATOM 0 H CYS A 14 6.338 -10.320 -0.179 1.00 3.01 H new ATOM 0 HA CYS A 14 8.052 -10.000 -2.507 1.00 53.12 H new ATOM 0 HB2 CYS A 14 5.741 -8.846 -1.831 1.00 44.05 H new ATOM 0 HB3 CYS A 14 6.793 -7.743 -0.965 1.00 44.05 H new ATOM 205 N VAL A 15 10.052 -8.846 -1.584 1.00 51.31 N ATOM 206 CA VAL A 15 11.297 -8.338 -1.019 1.00 35.41 C ATOM 207 C VAL A 15 11.412 -6.830 -1.209 1.00 33.14 C ATOM 208 O VAL A 15 11.982 -6.129 -0.372 1.00 34.41 O ATOM 209 CB VAL A 15 12.522 -9.020 -1.657 1.00 34.12 C ATOM 210 CG1 VAL A 15 12.482 -8.881 -3.171 1.00 72.40 C ATOM 211 CG2 VAL A 15 13.809 -8.437 -1.093 1.00 73.04 C ATOM 0 H VAL A 15 10.087 -9.027 -2.587 1.00 51.31 H new ATOM 0 HA VAL A 15 11.277 -8.566 0.047 1.00 35.41 H new ATOM 0 HB VAL A 15 12.494 -10.082 -1.413 1.00 34.12 H new ATOM 0 HG11 VAL A 15 13.355 -9.369 -3.604 1.00 72.40 H new ATOM 0 HG12 VAL A 15 11.576 -9.350 -3.556 1.00 72.40 H new ATOM 0 HG13 VAL A 15 12.486 -7.825 -3.440 1.00 72.40 H new ATOM 0 HG21 VAL A 15 14.665 -8.930 -1.554 1.00 73.04 H new ATOM 0 HG22 VAL A 15 13.848 -7.369 -1.305 1.00 73.04 H new ATOM 0 HG23 VAL A 15 13.838 -8.594 -0.015 1.00 73.04 H new ATOM 221 N LYS A 16 10.866 -6.335 -2.314 1.00 63.25 N ATOM 222 CA LYS A 16 10.905 -4.909 -2.615 1.00 42.02 C ATOM 223 C LYS A 16 9.495 -4.340 -2.739 1.00 63.42 C ATOM 224 O LYS A 16 8.731 -4.736 -3.620 1.00 11.23 O ATOM 225 CB LYS A 16 11.682 -4.661 -3.910 1.00 43.10 C ATOM 226 CG LYS A 16 12.211 -3.243 -4.040 1.00 53.11 C ATOM 227 CD LYS A 16 13.640 -3.132 -3.538 1.00 24.24 C ATOM 228 CE LYS A 16 14.623 -3.773 -4.506 1.00 52.11 C ATOM 229 NZ LYS A 16 15.001 -2.845 -5.607 1.00 50.25 N ATOM 0 H LYS A 16 10.391 -6.901 -3.017 1.00 63.25 H new ATOM 0 HA LYS A 16 11.411 -4.403 -1.792 1.00 42.02 H new ATOM 0 HB2 LYS A 16 12.518 -5.358 -3.961 1.00 43.10 H new ATOM 0 HB3 LYS A 16 11.034 -4.878 -4.760 1.00 43.10 H new ATOM 0 HG2 LYS A 16 12.166 -2.931 -5.084 1.00 53.11 H new ATOM 0 HG3 LYS A 16 11.573 -2.563 -3.476 1.00 53.11 H new ATOM 0 HD2 LYS A 16 13.897 -2.082 -3.399 1.00 24.24 H new ATOM 0 HD3 LYS A 16 13.722 -3.612 -2.563 1.00 24.24 H new ATOM 0 HE2 LYS A 16 15.519 -4.079 -3.965 1.00 52.11 H new ATOM 0 HE3 LYS A 16 14.181 -4.676 -4.927 1.00 52.11 H new ATOM 0 HZ1 LYS A 16 15.672 -3.319 -6.245 1.00 50.25 H new ATOM 0 HZ2 LYS A 16 14.150 -2.573 -6.139 1.00 50.25 H new ATOM 0 HZ3 LYS A 16 15.446 -1.994 -5.207 1.00 50.25 H new ATOM 243 N PHE A 17 9.157 -3.410 -1.853 1.00 5.31 N ATOM 244 CA PHE A 17 7.839 -2.786 -1.864 1.00 22.22 C ATOM 245 C PHE A 17 7.883 -1.433 -2.568 1.00 63.31 C ATOM 246 O PHE A 17 8.758 -0.609 -2.299 1.00 55.35 O ATOM 247 CB PHE A 17 7.322 -2.613 -0.434 1.00 73.03 C ATOM 248 CG PHE A 17 6.161 -3.507 -0.105 1.00 33.13 C ATOM 249 CD1 PHE A 17 6.183 -4.849 -0.450 1.00 12.11 C ATOM 250 CD2 PHE A 17 5.048 -3.006 0.551 1.00 73.12 C ATOM 251 CE1 PHE A 17 5.115 -5.673 -0.148 1.00 64.44 C ATOM 252 CE2 PHE A 17 3.977 -3.826 0.855 1.00 24.03 C ATOM 253 CZ PHE A 17 4.012 -5.162 0.506 1.00 11.21 C ATOM 0 H PHE A 17 9.778 -3.071 -1.118 1.00 5.31 H new ATOM 0 HA PHE A 17 7.160 -3.439 -2.413 1.00 22.22 H new ATOM 0 HB2 PHE A 17 8.134 -2.814 0.264 1.00 73.03 H new ATOM 0 HB3 PHE A 17 7.024 -1.575 -0.287 1.00 73.03 H new ATOM 0 HD1 PHE A 17 7.044 -5.255 -0.960 1.00 12.11 H new ATOM 0 HD2 PHE A 17 5.017 -1.963 0.828 1.00 73.12 H new ATOM 0 HE1 PHE A 17 5.144 -6.717 -0.424 1.00 64.44 H new ATOM 0 HE2 PHE A 17 3.114 -3.423 1.365 1.00 24.03 H new ATOM 0 HZ PHE A 17 3.178 -5.806 0.744 1.00 11.21 H new ATOM 263 N CYS A 18 6.934 -1.212 -3.472 1.00 23.25 N ATOM 264 CA CYS A 18 6.863 0.039 -4.216 1.00 65.04 C ATOM 265 C CYS A 18 6.039 1.077 -3.460 1.00 23.33 C ATOM 266 O CYS A 18 4.932 0.792 -3.003 1.00 50.43 O ATOM 267 CB CYS A 18 6.256 -0.201 -5.600 1.00 51.40 C ATOM 268 SG CYS A 18 7.417 0.065 -6.978 1.00 43.31 S ATOM 0 H CYS A 18 6.203 -1.884 -3.707 1.00 23.25 H new ATOM 0 HA CYS A 18 7.877 0.422 -4.332 1.00 65.04 H new ATOM 0 HB2 CYS A 18 5.880 -1.223 -5.648 1.00 51.40 H new ATOM 0 HB3 CYS A 18 5.399 0.460 -5.729 1.00 51.40 H new ATOM 273 N SER A 19 6.588 2.281 -3.331 1.00 73.41 N ATOM 274 CA SER A 19 5.906 3.360 -2.627 1.00 14.11 C ATOM 275 C SER A 19 5.329 4.372 -3.612 1.00 43.42 C ATOM 276 O SER A 19 4.305 4.998 -3.346 1.00 14.21 O ATOM 277 CB SER A 19 6.869 4.059 -1.665 1.00 73.32 C ATOM 278 OG SER A 19 6.164 4.725 -0.632 1.00 72.01 O ATOM 0 H SER A 19 7.503 2.533 -3.705 1.00 73.41 H new ATOM 0 HA SER A 19 5.085 2.926 -2.056 1.00 14.11 H new ATOM 0 HB2 SER A 19 7.550 3.327 -1.231 1.00 73.32 H new ATOM 0 HB3 SER A 19 7.479 4.776 -2.214 1.00 73.32 H new ATOM 0 HG SER A 19 6.802 5.162 -0.030 1.00 72.01 H new