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 161:sc= -3.2! (180deg=-3.65!) 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 2.098 -1.655 -2.869 1.00 63.12 N ATOM 12 CA ARG A 2 1.978 -2.796 -3.769 1.00 44.44 C ATOM 13 C ARG A 2 3.328 -3.481 -3.962 1.00 2.24 C ATOM 14 O ARG A 2 4.380 -2.868 -3.773 1.00 72.52 O ATOM 15 CB ARG A 2 1.424 -2.348 -5.123 1.00 43.32 C ATOM 16 CG ARG A 2 2.336 -1.384 -5.866 1.00 15.15 C ATOM 17 CD ARG A 2 1.999 0.063 -5.540 1.00 25.01 C ATOM 18 NE ARG A 2 1.004 0.613 -6.456 1.00 12.12 N ATOM 19 CZ ARG A 2 1.288 1.035 -7.683 1.00 12.21 C ATOM 20 NH1 ARG A 2 2.531 0.970 -8.139 1.00 1.12 N ATOM 21 NH2 ARG A 2 0.327 1.523 -8.457 1.00 11.20 N ATOM 0 HA ARG A 2 1.288 -3.510 -3.319 1.00 44.44 H new ATOM 0 HB2 ARG A 2 1.254 -3.227 -5.745 1.00 43.32 H new ATOM 0 HB3 ARG A 2 0.455 -1.873 -4.970 1.00 43.32 H new ATOM 0 HG2 ARG A 2 3.374 -1.586 -5.601 1.00 15.15 H new ATOM 0 HG3 ARG A 2 2.243 -1.548 -6.940 1.00 15.15 H new ATOM 0 HD2 ARG A 2 1.625 0.127 -4.518 1.00 25.01 H new ATOM 0 HD3 ARG A 2 2.906 0.666 -5.586 1.00 25.01 H new ATOM 0 HE ARG A 2 0.038 0.677 -6.136 1.00 12.12 H new ATOM 0 HH11 ARG A 2 3.272 0.595 -7.547 1.00 1.12 H new ATOM 0 HH12 ARG A 2 2.746 1.295 -9.082 1.00 1.12 H new ATOM 0 HH21 ARG A 2 -0.631 1.574 -8.110 1.00 11.20 H new ATOM 0 HH22 ARG A 2 0.546 1.847 -9.399 1.00 11.20 H new ATOM 35 N CYS A 3 3.291 -4.755 -4.337 1.00 51.22 N ATOM 36 CA CYS A 3 4.510 -5.525 -4.554 1.00 52.42 C ATOM 37 C CYS A 3 5.227 -5.062 -5.819 1.00 60.44 C ATOM 38 O CYS A 3 4.627 -4.980 -6.892 1.00 0.14 O ATOM 39 CB CYS A 3 4.185 -7.016 -4.655 1.00 32.20 C ATOM 40 SG CYS A 3 5.650 -8.099 -4.637 1.00 34.21 S ATOM 0 H CYS A 3 2.429 -5.277 -4.497 1.00 51.22 H new ATOM 0 HA CYS A 3 5.170 -5.361 -3.702 1.00 52.42 H new ATOM 0 HB2 CYS A 3 3.532 -7.292 -3.827 1.00 32.20 H new ATOM 0 HB3 CYS A 3 3.626 -7.194 -5.574 1.00 32.20 H new ATOM 45 N CYS A 4 6.515 -4.762 -5.687 1.00 33.42 N ATOM 46 CA CYS A 4 7.315 -4.308 -6.818 1.00 20.54 C ATOM 47 C CYS A 4 8.172 -5.445 -7.369 1.00 14.33 C ATOM 48 O CYS A 4 8.435 -5.512 -8.570 1.00 74.52 O ATOM 49 CB CYS A 4 8.208 -3.138 -6.400 1.00 72.23 C ATOM 50 SG CYS A 4 8.383 -1.846 -7.672 1.00 70.14 S ATOM 0 H CYS A 4 7.027 -4.825 -4.807 1.00 33.42 H new ATOM 0 HA CYS A 4 6.635 -3.976 -7.603 1.00 20.54 H new ATOM 0 HB2 CYS A 4 7.800 -2.689 -5.495 1.00 72.23 H new ATOM 0 HB3 CYS A 4 9.197 -3.521 -6.148 1.00 72.23 H new ATOM 55 N LEU A 5 8.604 -6.335 -6.483 1.00 32.40 N ATOM 56 CA LEU A 5 9.431 -7.470 -6.880 1.00 13.13 C ATOM 57 C LEU A 5 9.326 -8.602 -5.863 1.00 2.12 C ATOM 58 O LEU A 5 9.798 -8.480 -4.732 1.00 72.51 O ATOM 59 CB LEU A 5 10.890 -7.035 -7.028 1.00 71.51 C ATOM 60 CG LEU A 5 11.742 -7.863 -7.991 1.00 52.24 C ATOM 61 CD1 LEU A 5 13.116 -7.234 -8.164 1.00 54.30 C ATOM 62 CD2 LEU A 5 11.868 -9.296 -7.496 1.00 11.14 C ATOM 0 H LEU A 5 8.396 -6.293 -5.485 1.00 32.40 H new ATOM 0 HA LEU A 5 9.068 -7.835 -7.841 1.00 13.13 H new ATOM 0 HB2 LEU A 5 10.907 -5.997 -7.360 1.00 71.51 H new ATOM 0 HB3 LEU A 5 11.358 -7.063 -6.044 1.00 71.51 H new ATOM 0 HG LEU A 5 11.247 -7.878 -8.962 1.00 52.24 H new ATOM 0 HD11 LEU A 5 13.708 -7.837 -8.853 1.00 54.30 H new ATOM 0 HD12 LEU A 5 13.007 -6.227 -8.565 1.00 54.30 H new ATOM 0 HD13 LEU A 5 13.619 -7.187 -7.198 1.00 54.30 H new ATOM 0 HD21 LEU A 5 12.478 -9.870 -8.194 1.00 11.14 H new ATOM 0 HD22 LEU A 5 12.339 -9.301 -6.513 1.00 11.14 H new ATOM 0 HD23 LEU A 5 10.877 -9.745 -7.426 1.00 11.14 H new ATOM 74 N VAL A 6 8.707 -9.704 -6.273 1.00 74.03 N ATOM 75 CA VAL A 6 8.543 -10.860 -5.400 1.00 0.35 C ATOM 76 C VAL A 6 9.580 -11.934 -5.709 1.00 54.21 C ATOM 77 O VAL A 6 10.013 -12.081 -6.851 1.00 45.03 O ATOM 78 CB VAL A 6 7.134 -11.468 -5.531 1.00 62.14 C ATOM 79 CG1 VAL A 6 6.903 -11.978 -6.946 1.00 11.03 C ATOM 80 CG2 VAL A 6 6.939 -12.583 -4.515 1.00 74.02 C ATOM 0 H VAL A 6 8.310 -9.821 -7.205 1.00 74.03 H new ATOM 0 HA VAL A 6 8.684 -10.507 -4.378 1.00 0.35 H new ATOM 0 HB VAL A 6 6.400 -10.689 -5.326 1.00 62.14 H new ATOM 0 HG11 VAL A 6 5.903 -12.404 -7.020 1.00 11.03 H new ATOM 0 HG12 VAL A 6 6.999 -11.152 -7.651 1.00 11.03 H new ATOM 0 HG13 VAL A 6 7.642 -12.744 -7.182 1.00 11.03 H new ATOM 0 HG21 VAL A 6 5.938 -13.001 -4.622 1.00 74.02 H new ATOM 0 HG22 VAL A 6 7.679 -13.365 -4.686 1.00 74.02 H new ATOM 0 HG23 VAL A 6 7.060 -12.183 -3.508 1.00 74.02 H new ATOM 90 N MET A 7 9.972 -12.683 -4.684 1.00 2.43 N ATOM 91 CA MET A 7 10.957 -13.745 -4.847 1.00 23.40 C ATOM 92 C MET A 7 10.287 -15.115 -4.830 1.00 31.42 C ATOM 93 O MET A 7 9.478 -15.427 -3.955 1.00 5.41 O ATOM 94 CB MET A 7 12.012 -13.667 -3.741 1.00 52.23 C ATOM 95 CG MET A 7 11.433 -13.781 -2.340 1.00 61.04 C ATOM 96 SD MET A 7 12.566 -13.187 -1.070 1.00 44.21 S ATOM 97 CE MET A 7 13.965 -14.276 -1.327 1.00 74.24 C ATOM 0 H MET A 7 9.623 -12.574 -3.732 1.00 2.43 H new ATOM 0 HA MET A 7 11.443 -13.609 -5.813 1.00 23.40 H new ATOM 0 HB2 MET A 7 12.742 -14.463 -3.890 1.00 52.23 H new ATOM 0 HB3 MET A 7 12.549 -12.722 -3.828 1.00 52.23 H new ATOM 0 HG2 MET A 7 10.504 -13.213 -2.288 1.00 61.04 H new ATOM 0 HG3 MET A 7 11.181 -14.822 -2.139 1.00 61.04 H new ATOM 0 HE1 MET A 7 14.854 -13.839 -0.873 1.00 74.24 H new ATOM 0 HE2 MET A 7 13.762 -15.244 -0.869 1.00 74.24 H new ATOM 0 HE3 MET A 7 14.131 -14.409 -2.396 1.00 74.24 H new ATOM 107 N PRO A 8 10.628 -15.955 -5.819 1.00 3.13 N ATOM 108 CA PRO A 8 10.071 -17.305 -5.939 1.00 32.34 C ATOM 109 C PRO A 8 10.571 -18.239 -4.841 1.00 51.53 C ATOM 110 O PRO A 8 10.034 -19.329 -4.647 1.00 55.11 O ATOM 111 CB PRO A 8 10.569 -17.774 -7.308 1.00 20.42 C ATOM 112 CG PRO A 8 11.809 -16.986 -7.550 1.00 43.53 C ATOM 113 CD PRO A 8 11.586 -15.650 -6.896 1.00 35.54 C ATOM 0 HA PRO A 8 8.985 -17.308 -5.841 1.00 32.34 H new ATOM 0 HB2 PRO A 8 10.774 -18.845 -7.309 1.00 20.42 H new ATOM 0 HB3 PRO A 8 9.826 -17.591 -8.084 1.00 20.42 H new ATOM 0 HG2 PRO A 8 12.679 -17.488 -7.126 1.00 43.53 H new ATOM 0 HG3 PRO A 8 11.996 -16.871 -8.618 1.00 43.53 H new ATOM 0 HD2 PRO A 8 12.514 -15.235 -6.503 1.00 35.54 H new ATOM 0 HD3 PRO A 8 11.183 -14.921 -7.598 1.00 35.54 H new ATOM 121 N VAL A 9 11.603 -17.803 -4.125 1.00 70.24 N ATOM 122 CA VAL A 9 12.175 -18.599 -3.046 1.00 73.30 C ATOM 123 C VAL A 9 11.681 -18.117 -1.687 1.00 30.34 C ATOM 124 O VAL A 9 11.345 -16.948 -1.499 1.00 43.44 O ATOM 125 CB VAL A 9 13.714 -18.551 -3.068 1.00 1.14 C ATOM 126 CG1 VAL A 9 14.240 -18.884 -4.456 1.00 14.43 C ATOM 127 CG2 VAL A 9 14.210 -17.186 -2.614 1.00 21.44 C ATOM 0 H VAL A 9 12.060 -16.903 -4.273 1.00 70.24 H new ATOM 0 HA VAL A 9 11.849 -19.627 -3.204 1.00 73.30 H new ATOM 0 HB VAL A 9 14.094 -19.300 -2.373 1.00 1.14 H new ATOM 0 HG11 VAL A 9 15.329 -18.845 -4.451 1.00 14.43 H new ATOM 0 HG12 VAL A 9 13.914 -19.885 -4.738 1.00 14.43 H new ATOM 0 HG13 VAL A 9 13.854 -18.161 -5.175 1.00 14.43 H new ATOM 0 HG21 VAL A 9 15.300 -17.169 -2.635 1.00 21.44 H new ATOM 0 HG22 VAL A 9 13.822 -16.417 -3.282 1.00 21.44 H new ATOM 0 HG23 VAL A 9 13.864 -16.992 -1.599 1.00 21.44 H new ATOM 137 N PRO A 10 11.635 -19.039 -0.713 1.00 2.30 N ATOM 138 CA PRO A 10 11.185 -18.731 0.648 1.00 54.14 C ATOM 139 C PRO A 10 12.172 -17.844 1.399 1.00 61.44 C ATOM 140 O PRO A 10 13.375 -18.105 1.433 1.00 10.43 O ATOM 141 CB PRO A 10 11.091 -20.108 1.310 1.00 0.42 C ATOM 142 CG PRO A 10 12.048 -20.960 0.550 1.00 54.22 C ATOM 143 CD PRO A 10 12.020 -20.452 -0.865 1.00 42.23 C ATOM 0 HA PRO A 10 10.247 -18.176 0.651 1.00 54.14 H new ATOM 0 HB2 PRO A 10 11.357 -20.059 2.366 1.00 0.42 H new ATOM 0 HB3 PRO A 10 10.077 -20.505 1.255 1.00 0.42 H new ATOM 0 HG2 PRO A 10 13.051 -20.890 0.970 1.00 54.22 H new ATOM 0 HG3 PRO A 10 11.756 -22.009 0.594 1.00 54.22 H new ATOM 0 HD2 PRO A 10 12.992 -20.554 -1.348 1.00 42.23 H new ATOM 0 HD3 PRO A 10 11.302 -21.001 -1.475 1.00 42.23 H new ATOM 151 N PRO A 11 11.655 -16.771 2.015 1.00 32.54 N ATOM 152 CA PRO A 11 10.225 -16.451 1.981 1.00 72.34 C ATOM 153 C PRO A 11 9.765 -16.000 0.598 1.00 22.34 C ATOM 154 O PRO A 11 10.405 -15.161 -0.036 1.00 73.23 O ATOM 155 CB PRO A 11 10.093 -15.306 2.988 1.00 70.31 C ATOM 156 CG PRO A 11 11.442 -14.675 3.022 1.00 53.40 C ATOM 157 CD PRO A 11 12.426 -15.788 2.794 1.00 63.02 C ATOM 0 HA PRO A 11 9.608 -17.318 2.218 1.00 72.34 H new ATOM 0 HB2 PRO A 11 9.330 -14.592 2.678 1.00 70.31 H new ATOM 0 HB3 PRO A 11 9.804 -15.675 3.972 1.00 70.31 H new ATOM 0 HG2 PRO A 11 11.534 -13.909 2.252 1.00 53.40 H new ATOM 0 HG3 PRO A 11 11.620 -14.187 3.980 1.00 53.40 H new ATOM 0 HD2 PRO A 11 13.304 -15.443 2.248 1.00 63.02 H new ATOM 0 HD3 PRO A 11 12.781 -16.210 3.734 1.00 63.02 H new ATOM 165 N PHE A 12 8.653 -16.562 0.137 1.00 34.13 N ATOM 166 CA PHE A 12 8.108 -16.218 -1.171 1.00 14.33 C ATOM 167 C PHE A 12 7.532 -14.805 -1.165 1.00 52.41 C ATOM 168 O PHE A 12 7.100 -14.295 -2.199 1.00 2.34 O ATOM 169 CB PHE A 12 7.025 -17.220 -1.576 1.00 31.13 C ATOM 170 CG PHE A 12 7.377 -18.645 -1.255 1.00 13.41 C ATOM 171 CD1 PHE A 12 8.364 -19.306 -1.967 1.00 42.43 C ATOM 172 CD2 PHE A 12 6.719 -19.323 -0.241 1.00 44.11 C ATOM 173 CE1 PHE A 12 8.691 -20.616 -1.674 1.00 73.44 C ATOM 174 CE2 PHE A 12 7.042 -20.633 0.057 1.00 72.54 C ATOM 175 CZ PHE A 12 8.028 -21.281 -0.662 1.00 33.43 C ATOM 0 H PHE A 12 8.111 -17.258 0.650 1.00 34.13 H new ATOM 0 HA PHE A 12 8.920 -16.258 -1.897 1.00 14.33 H new ATOM 0 HB2 PHE A 12 6.094 -16.961 -1.071 1.00 31.13 H new ATOM 0 HB3 PHE A 12 6.842 -17.132 -2.647 1.00 31.13 H new ATOM 0 HD1 PHE A 12 8.884 -18.791 -2.761 1.00 42.43 H new ATOM 0 HD2 PHE A 12 5.946 -18.822 0.322 1.00 44.11 H new ATOM 0 HE1 PHE A 12 9.464 -21.119 -2.236 1.00 73.44 H new ATOM 0 HE2 PHE A 12 6.524 -21.150 0.851 1.00 72.54 H new ATOM 0 HZ PHE A 12 8.280 -22.306 -0.433 1.00 33.43 H new ATOM 185 N ALA A 13 7.529 -14.178 0.007 1.00 75.10 N ATOM 186 CA ALA A 13 7.008 -12.824 0.148 1.00 74.10 C ATOM 187 C ALA A 13 7.695 -11.868 -0.821 1.00 10.23 C ATOM 188 O ALA A 13 8.555 -12.273 -1.604 1.00 14.31 O ATOM 189 CB ALA A 13 7.177 -12.340 1.580 1.00 3.14 C ATOM 0 H ALA A 13 7.882 -14.586 0.873 1.00 75.10 H new ATOM 0 HA ALA A 13 5.945 -12.843 -0.094 1.00 74.10 H new ATOM 0 HB1 ALA A 13 6.784 -11.328 1.671 1.00 3.14 H new ATOM 0 HB2 ALA A 13 6.634 -13.002 2.254 1.00 3.14 H new ATOM 0 HB3 ALA A 13 8.235 -12.343 1.843 1.00 3.14 H new ATOM 195 N CYS A 14 7.311 -10.597 -0.763 1.00 74.10 N ATOM 196 CA CYS A 14 7.889 -9.582 -1.636 1.00 34.52 C ATOM 197 C CYS A 14 9.181 -9.028 -1.044 1.00 22.02 C ATOM 198 O CYS A 14 9.344 -8.970 0.175 1.00 30.32 O ATOM 199 CB CYS A 14 6.890 -8.446 -1.863 1.00 11.24 C ATOM 200 SG CYS A 14 7.216 -7.457 -3.357 1.00 40.32 S ATOM 0 H CYS A 14 6.602 -10.245 -0.120 1.00 74.10 H new ATOM 0 HA CYS A 14 8.120 -10.050 -2.593 1.00 34.52 H new ATOM 0 HB2 CYS A 14 5.887 -8.867 -1.931 1.00 11.24 H new ATOM 0 HB3 CYS A 14 6.902 -7.787 -0.995 1.00 11.24 H new ATOM 205 N VAL A 15 10.098 -8.621 -1.916 1.00 1.32 N ATOM 206 CA VAL A 15 11.376 -8.069 -1.480 1.00 73.54 C ATOM 207 C VAL A 15 11.358 -6.546 -1.519 1.00 3.55 C ATOM 208 O VAL A 15 11.849 -5.885 -0.603 1.00 11.41 O ATOM 209 CB VAL A 15 12.535 -8.581 -2.356 1.00 42.20 C ATOM 210 CG1 VAL A 15 13.872 -8.123 -1.793 1.00 11.30 C ATOM 211 CG2 VAL A 15 12.487 -10.097 -2.471 1.00 1.11 C ATOM 0 H VAL A 15 9.980 -8.663 -2.928 1.00 1.32 H new ATOM 0 HA VAL A 15 11.532 -8.401 -0.454 1.00 73.54 H new ATOM 0 HB VAL A 15 12.425 -8.160 -3.356 1.00 42.20 H new ATOM 0 HG11 VAL A 15 14.679 -8.494 -2.425 1.00 11.30 H new ATOM 0 HG12 VAL A 15 13.902 -7.034 -1.768 1.00 11.30 H new ATOM 0 HG13 VAL A 15 13.994 -8.513 -0.782 1.00 11.30 H new ATOM 0 HG21 VAL A 15 13.313 -10.441 -3.093 1.00 1.11 H new ATOM 0 HG22 VAL A 15 12.571 -10.540 -1.479 1.00 1.11 H new ATOM 0 HG23 VAL A 15 11.542 -10.398 -2.924 1.00 1.11 H new ATOM 221 N LYS A 16 10.789 -5.992 -2.584 1.00 64.42 N ATOM 222 CA LYS A 16 10.705 -4.545 -2.743 1.00 23.42 C ATOM 223 C LYS A 16 9.265 -4.108 -2.992 1.00 23.15 C ATOM 224 O LYS A 16 8.615 -4.581 -3.924 1.00 13.22 O ATOM 225 CB LYS A 16 11.596 -4.086 -3.899 1.00 40.22 C ATOM 226 CG LYS A 16 12.227 -2.722 -3.676 1.00 61.31 C ATOM 227 CD LYS A 16 13.300 -2.774 -2.601 1.00 51.42 C ATOM 228 CE LYS A 16 14.654 -3.151 -3.183 1.00 12.14 C ATOM 229 NZ LYS A 16 15.777 -2.583 -2.386 1.00 70.52 N ATOM 0 H LYS A 16 10.378 -6.524 -3.351 1.00 64.42 H new ATOM 0 HA LYS A 16 11.052 -4.082 -1.819 1.00 23.42 H new ATOM 0 HB2 LYS A 16 12.386 -4.822 -4.052 1.00 40.22 H new ATOM 0 HB3 LYS A 16 11.004 -4.058 -4.814 1.00 40.22 H new ATOM 0 HG2 LYS A 16 12.662 -2.364 -4.609 1.00 61.31 H new ATOM 0 HG3 LYS A 16 11.457 -2.006 -3.389 1.00 61.31 H new ATOM 0 HD2 LYS A 16 13.371 -1.804 -2.109 1.00 51.42 H new ATOM 0 HD3 LYS A 16 13.017 -3.498 -1.837 1.00 51.42 H new ATOM 0 HE2 LYS A 16 14.745 -4.237 -3.217 1.00 12.14 H new ATOM 0 HE3 LYS A 16 14.720 -2.793 -4.210 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 16.683 -2.862 -2.814 1.00 70.52 H new ATOM 0 HZ2 LYS A 16 15.705 -1.546 -2.374 1.00 70.52 H new ATOM 0 HZ3 LYS A 16 15.729 -2.944 -1.412 1.00 70.52 H new ATOM 243 N PHE A 17 8.774 -3.202 -2.153 1.00 53.10 N ATOM 244 CA PHE A 17 7.410 -2.700 -2.283 1.00 25.43 C ATOM 245 C PHE A 17 7.398 -1.321 -2.935 1.00 61.13 C ATOM 246 O PHE A 17 8.174 -0.440 -2.565 1.00 42.53 O ATOM 247 CB PHE A 17 6.736 -2.634 -0.911 1.00 3.13 C ATOM 248 CG PHE A 17 6.117 -3.934 -0.484 1.00 12.24 C ATOM 249 CD1 PHE A 17 4.857 -4.296 -0.932 1.00 31.31 C ATOM 250 CD2 PHE A 17 6.794 -4.793 0.367 1.00 41.14 C ATOM 251 CE1 PHE A 17 4.284 -5.492 -0.541 1.00 70.01 C ATOM 252 CE2 PHE A 17 6.227 -5.990 0.760 1.00 15.04 C ATOM 253 CZ PHE A 17 4.969 -6.339 0.307 1.00 25.40 C ATOM 0 H PHE A 17 9.299 -2.800 -1.376 1.00 53.10 H new ATOM 0 HA PHE A 17 6.855 -3.388 -2.920 1.00 25.43 H new ATOM 0 HB2 PHE A 17 7.473 -2.330 -0.167 1.00 3.13 H new ATOM 0 HB3 PHE A 17 5.966 -1.863 -0.930 1.00 3.13 H new ATOM 0 HD1 PHE A 17 4.316 -3.636 -1.594 1.00 31.31 H new ATOM 0 HD2 PHE A 17 7.776 -4.524 0.727 1.00 41.14 H new ATOM 0 HE1 PHE A 17 3.302 -5.763 -0.899 1.00 70.01 H new ATOM 0 HE2 PHE A 17 6.767 -6.652 1.421 1.00 15.04 H new ATOM 0 HZ PHE A 17 4.523 -7.273 0.616 1.00 25.40 H new ATOM 263 N CYS A 18 6.512 -1.142 -3.909 1.00 40.01 N ATOM 264 CA CYS A 18 6.398 0.128 -4.615 1.00 54.24 C ATOM 265 C CYS A 18 5.432 1.065 -3.896 1.00 52.51 C ATOM 266 O CYS A 18 4.332 0.666 -3.513 1.00 62.01 O ATOM 267 CB CYS A 18 5.925 -0.104 -6.052 1.00 44.11 C ATOM 268 SG CYS A 18 7.275 -0.202 -7.272 1.00 20.14 S ATOM 0 H CYS A 18 5.862 -1.861 -4.227 1.00 40.01 H new ATOM 0 HA CYS A 18 7.383 0.594 -4.634 1.00 54.24 H new ATOM 0 HB2 CYS A 18 5.349 -1.028 -6.089 1.00 44.11 H new ATOM 0 HB3 CYS A 18 5.251 0.704 -6.336 1.00 44.11 H new ATOM 273 N SER A 19 5.851 2.314 -3.716 1.00 51.05 N ATOM 274 CA SER A 19 5.025 3.308 -3.040 1.00 62.33 C ATOM 275 C SER A 19 4.555 4.380 -4.019 1.00 22.05 C ATOM 276 O SER A 19 3.473 4.943 -3.864 1.00 74.04 O ATOM 277 CB SER A 19 5.805 3.954 -1.893 1.00 55.03 C ATOM 278 OG SER A 19 6.545 5.074 -2.347 1.00 61.32 O ATOM 0 H SER A 19 6.758 2.661 -4.029 1.00 51.05 H new ATOM 0 HA SER A 19 4.149 2.802 -2.634 1.00 62.33 H new ATOM 0 HB2 SER A 19 5.114 4.264 -1.109 1.00 55.03 H new ATOM 0 HB3 SER A 19 6.481 3.222 -1.451 1.00 55.03 H new ATOM 0 HG SER A 19 7.033 5.470 -1.595 1.00 61.32 H new