USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 143 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 1 ALA N :NH3+ -112:sc= 0.0643 (180deg=0) USER MOD Single : A 7 MET CE :methyl 147:sc= -3.51! (180deg=-4.06!) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0756) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.354 -0.263 -0.449 1.00 2.12 N ATOM 2 CA ALA A 1 1.590 -0.536 -1.172 1.00 22.05 C ATOM 3 C ALA A 1 1.427 -1.729 -2.107 1.00 71.11 C ATOM 4 O ALA A 1 0.580 -2.594 -1.883 1.00 60.12 O ATOM 5 CB ALA A 1 2.730 -0.782 -0.194 1.00 0.51 C ATOM 0 H1 ALA A 1 -0.044 0.642 -0.772 1.00 2.12 H new ATOM 0 H2 ALA A 1 -0.329 -1.026 -0.629 1.00 2.12 H new ATOM 0 H3 ALA A 1 0.553 -0.210 0.570 1.00 2.12 H new ATOM 0 HA ALA A 1 1.828 0.338 -1.778 1.00 22.05 H new ATOM 0 HB1 ALA A 1 3.647 -0.985 -0.747 1.00 0.51 H new ATOM 0 HB2 ALA A 1 2.871 0.100 0.430 1.00 0.51 H new ATOM 0 HB3 ALA A 1 2.490 -1.638 0.436 1.00 0.51 H new ATOM 11 N ARG A 2 2.242 -1.769 -3.156 1.00 3.32 N ATOM 12 CA ARG A 2 2.186 -2.855 -4.126 1.00 63.15 C ATOM 13 C ARG A 2 3.534 -3.563 -4.228 1.00 20.41 C ATOM 14 O ARG A 2 4.575 -2.990 -3.906 1.00 11.30 O ATOM 15 CB ARG A 2 1.775 -2.320 -5.499 1.00 73.23 C ATOM 16 CG ARG A 2 0.614 -1.341 -5.448 1.00 53.42 C ATOM 17 CD ARG A 2 1.067 0.077 -5.761 1.00 33.01 C ATOM 18 NE ARG A 2 -0.027 0.902 -6.266 1.00 50.24 N ATOM 19 CZ ARG A 2 0.133 2.144 -6.709 1.00 44.31 C ATOM 20 NH1 ARG A 2 1.337 2.701 -6.709 1.00 54.40 N ATOM 21 NH2 ARG A 2 -0.911 2.832 -7.154 1.00 21.43 N ATOM 0 H ARG A 2 2.949 -1.061 -3.356 1.00 3.32 H new ATOM 0 HA ARG A 2 1.441 -3.574 -3.785 1.00 63.15 H new ATOM 0 HB2 ARG A 2 2.632 -1.830 -5.960 1.00 73.23 H new ATOM 0 HB3 ARG A 2 1.504 -3.159 -6.140 1.00 73.23 H new ATOM 0 HG2 ARG A 2 -0.152 -1.645 -6.162 1.00 53.42 H new ATOM 0 HG3 ARG A 2 0.157 -1.368 -4.459 1.00 53.42 H new ATOM 0 HD2 ARG A 2 1.479 0.533 -4.861 1.00 33.01 H new ATOM 0 HD3 ARG A 2 1.869 0.047 -6.499 1.00 33.01 H new ATOM 0 HE ARG A 2 -0.965 0.503 -6.279 1.00 50.24 H new ATOM 0 HH11 ARG A 2 2.142 2.175 -6.368 1.00 54.40 H new ATOM 0 HH12 ARG A 2 1.458 3.655 -7.050 1.00 54.40 H new ATOM 0 HH21 ARG A 2 -1.838 2.407 -7.156 1.00 21.43 H new ATOM 0 HH22 ARG A 2 -0.786 3.786 -7.494 1.00 21.43 H new ATOM 35 N CYS A 3 3.507 -4.814 -4.677 1.00 0.23 N ATOM 36 CA CYS A 3 4.725 -5.602 -4.820 1.00 2.11 C ATOM 37 C CYS A 3 5.518 -5.160 -6.047 1.00 34.20 C ATOM 38 O CYS A 3 4.981 -5.084 -7.152 1.00 75.25 O ATOM 39 CB CYS A 3 4.385 -7.090 -4.927 1.00 43.22 C ATOM 40 SG CYS A 3 5.837 -8.189 -4.878 1.00 32.43 S ATOM 0 H CYS A 3 2.654 -5.303 -4.948 1.00 0.23 H new ATOM 0 HA CYS A 3 5.339 -5.440 -3.934 1.00 2.11 H new ATOM 0 HB2 CYS A 3 3.712 -7.358 -4.112 1.00 43.22 H new ATOM 0 HB3 CYS A 3 3.843 -7.262 -5.857 1.00 43.22 H new ATOM 45 N CYS A 4 6.798 -4.870 -5.844 1.00 64.12 N ATOM 46 CA CYS A 4 7.666 -4.436 -6.932 1.00 42.12 C ATOM 47 C CYS A 4 8.535 -5.588 -7.428 1.00 24.13 C ATOM 48 O CYS A 4 8.818 -5.699 -8.622 1.00 13.34 O ATOM 49 CB CYS A 4 8.551 -3.275 -6.474 1.00 64.11 C ATOM 50 SG CYS A 4 8.690 -1.922 -7.686 1.00 70.43 S ATOM 0 H CYS A 4 7.258 -4.928 -4.935 1.00 64.12 H new ATOM 0 HA CYS A 4 7.035 -4.100 -7.755 1.00 42.12 H new ATOM 0 HB2 CYS A 4 8.152 -2.874 -5.542 1.00 64.11 H new ATOM 0 HB3 CYS A 4 9.548 -3.657 -6.256 1.00 64.11 H new ATOM 55 N LEU A 5 8.956 -6.444 -6.503 1.00 45.01 N ATOM 56 CA LEU A 5 9.793 -7.589 -6.845 1.00 5.11 C ATOM 57 C LEU A 5 9.610 -8.718 -5.836 1.00 3.13 C ATOM 58 O LEU A 5 10.009 -8.600 -4.677 1.00 0.20 O ATOM 59 CB LEU A 5 11.264 -7.172 -6.900 1.00 23.13 C ATOM 60 CG LEU A 5 11.991 -7.445 -8.217 1.00 55.04 C ATOM 61 CD1 LEU A 5 11.998 -6.200 -9.090 1.00 44.34 C ATOM 62 CD2 LEU A 5 13.411 -7.923 -7.954 1.00 61.13 C ATOM 0 H LEU A 5 8.732 -6.367 -5.511 1.00 45.01 H new ATOM 0 HA LEU A 5 9.487 -7.951 -7.827 1.00 5.11 H new ATOM 0 HB2 LEU A 5 11.326 -6.105 -6.688 1.00 23.13 H new ATOM 0 HB3 LEU A 5 11.797 -7.687 -6.101 1.00 23.13 H new ATOM 0 HG LEU A 5 11.457 -8.233 -8.748 1.00 55.04 H new ATOM 0 HD11 LEU A 5 12.520 -6.413 -10.023 1.00 44.34 H new ATOM 0 HD12 LEU A 5 10.972 -5.902 -9.307 1.00 44.34 H new ATOM 0 HD13 LEU A 5 12.507 -5.391 -8.566 1.00 44.34 H new ATOM 0 HD21 LEU A 5 13.913 -8.112 -8.903 1.00 61.13 H new ATOM 0 HD22 LEU A 5 13.956 -7.158 -7.402 1.00 61.13 H new ATOM 0 HD23 LEU A 5 13.383 -8.842 -7.369 1.00 61.13 H new ATOM 74 N VAL A 6 9.006 -9.814 -6.284 1.00 41.44 N ATOM 75 CA VAL A 6 8.773 -10.966 -5.422 1.00 1.21 C ATOM 76 C VAL A 6 9.822 -12.047 -5.654 1.00 61.43 C ATOM 77 O VAL A 6 10.328 -12.207 -6.765 1.00 33.22 O ATOM 78 CB VAL A 6 7.373 -11.566 -5.653 1.00 3.44 C ATOM 79 CG1 VAL A 6 7.225 -12.039 -7.091 1.00 4.14 C ATOM 80 CG2 VAL A 6 7.115 -12.705 -4.678 1.00 63.14 C ATOM 0 H VAL A 6 8.669 -9.928 -7.240 1.00 41.44 H new ATOM 0 HA VAL A 6 8.843 -10.611 -4.394 1.00 1.21 H new ATOM 0 HB VAL A 6 6.629 -10.790 -5.474 1.00 3.44 H new ATOM 0 HG11 VAL A 6 6.230 -12.460 -7.235 1.00 4.14 H new ATOM 0 HG12 VAL A 6 7.364 -11.196 -7.768 1.00 4.14 H new ATOM 0 HG13 VAL A 6 7.975 -12.801 -7.302 1.00 4.14 H new ATOM 0 HG21 VAL A 6 6.122 -13.117 -4.855 1.00 63.14 H new ATOM 0 HG22 VAL A 6 7.863 -13.485 -4.823 1.00 63.14 H new ATOM 0 HG23 VAL A 6 7.175 -12.330 -3.656 1.00 63.14 H new ATOM 90 N MET A 7 10.144 -12.788 -4.599 1.00 21.11 N ATOM 91 CA MET A 7 11.132 -13.857 -4.689 1.00 4.23 C ATOM 92 C MET A 7 10.455 -15.224 -4.704 1.00 43.55 C ATOM 93 O MET A 7 9.592 -15.525 -3.880 1.00 2.22 O ATOM 94 CB MET A 7 12.113 -13.774 -3.517 1.00 53.31 C ATOM 95 CG MET A 7 11.441 -13.855 -2.156 1.00 10.01 C ATOM 96 SD MET A 7 12.501 -13.266 -0.822 1.00 3.41 S ATOM 97 CE MET A 7 13.920 -14.342 -1.016 1.00 53.11 C ATOM 0 H MET A 7 9.735 -12.668 -3.672 1.00 21.11 H new ATOM 0 HA MET A 7 11.681 -13.733 -5.623 1.00 4.23 H new ATOM 0 HB2 MET A 7 12.839 -14.582 -3.603 1.00 53.31 H new ATOM 0 HB3 MET A 7 12.668 -12.838 -3.584 1.00 53.31 H new ATOM 0 HG2 MET A 7 10.524 -13.267 -2.173 1.00 10.01 H new ATOM 0 HG3 MET A 7 11.154 -14.888 -1.958 1.00 10.01 H new ATOM 0 HE1 MET A 7 14.826 -13.804 -0.737 1.00 53.11 H new ATOM 0 HE2 MET A 7 13.805 -15.216 -0.374 1.00 53.11 H new ATOM 0 HE3 MET A 7 13.994 -14.662 -2.055 1.00 53.11 H new ATOM 107 N PRO A 8 10.854 -16.071 -5.664 1.00 72.43 N ATOM 108 CA PRO A 8 10.298 -17.420 -5.810 1.00 30.11 C ATOM 109 C PRO A 8 10.724 -18.348 -4.677 1.00 52.12 C ATOM 110 O PRO A 8 10.192 -19.449 -4.530 1.00 3.53 O ATOM 111 CB PRO A 8 10.879 -17.901 -7.142 1.00 74.10 C ATOM 112 CG PRO A 8 12.136 -17.120 -7.312 1.00 14.34 C ATOM 113 CD PRO A 8 11.878 -15.779 -6.681 1.00 70.11 C ATOM 0 HA PRO A 8 9.208 -17.417 -5.781 1.00 30.11 H new ATOM 0 HB2 PRO A 8 11.078 -18.972 -7.123 1.00 74.10 H new ATOM 0 HB3 PRO A 8 10.187 -17.720 -7.964 1.00 74.10 H new ATOM 0 HG2 PRO A 8 12.976 -17.622 -6.832 1.00 14.34 H new ATOM 0 HG3 PRO A 8 12.389 -17.013 -8.367 1.00 14.34 H new ATOM 0 HD2 PRO A 8 12.782 -15.365 -6.234 1.00 70.11 H new ATOM 0 HD3 PRO A 8 11.523 -15.053 -7.412 1.00 70.11 H new ATOM 121 N VAL A 9 11.686 -17.896 -3.878 1.00 74.54 N ATOM 122 CA VAL A 9 12.182 -18.686 -2.757 1.00 53.24 C ATOM 123 C VAL A 9 11.607 -18.186 -1.437 1.00 23.14 C ATOM 124 O VAL A 9 11.274 -17.011 -1.281 1.00 23.12 O ATOM 125 CB VAL A 9 13.720 -18.649 -2.682 1.00 73.43 C ATOM 126 CG1 VAL A 9 14.329 -19.026 -4.024 1.00 40.22 C ATOM 127 CG2 VAL A 9 14.198 -17.276 -2.236 1.00 65.15 C ATOM 0 H VAL A 9 12.137 -16.988 -3.986 1.00 74.54 H new ATOM 0 HA VAL A 9 11.859 -19.713 -2.925 1.00 53.24 H new ATOM 0 HB VAL A 9 14.049 -19.380 -1.943 1.00 73.43 H new ATOM 0 HG11 VAL A 9 15.416 -18.994 -3.952 1.00 40.22 H new ATOM 0 HG12 VAL A 9 14.013 -20.033 -4.297 1.00 40.22 H new ATOM 0 HG13 VAL A 9 13.995 -18.321 -4.786 1.00 40.22 H new ATOM 0 HG21 VAL A 9 15.287 -17.268 -2.188 1.00 65.15 H new ATOM 0 HG22 VAL A 9 13.860 -16.524 -2.949 1.00 65.15 H new ATOM 0 HG23 VAL A 9 13.790 -17.051 -1.251 1.00 65.15 H new ATOM 137 N PRO A 10 11.488 -19.098 -0.460 1.00 61.34 N ATOM 138 CA PRO A 10 10.955 -18.773 0.866 1.00 73.32 C ATOM 139 C PRO A 10 11.902 -17.891 1.672 1.00 63.44 C ATOM 140 O PRO A 10 13.097 -18.166 1.788 1.00 33.41 O ATOM 141 CB PRO A 10 10.802 -20.143 1.532 1.00 2.11 C ATOM 142 CG PRO A 10 11.795 -21.013 0.842 1.00 45.31 C ATOM 143 CD PRO A 10 11.865 -20.517 -0.576 1.00 42.01 C ATOM 0 HA PRO A 10 10.025 -18.208 0.804 1.00 73.32 H new ATOM 0 HB2 PRO A 10 11.001 -20.087 2.602 1.00 2.11 H new ATOM 0 HB3 PRO A 10 9.789 -20.529 1.416 1.00 2.11 H new ATOM 0 HG2 PRO A 10 12.770 -20.952 1.325 1.00 45.31 H new ATOM 0 HG3 PRO A 10 11.488 -22.058 0.875 1.00 45.31 H new ATOM 0 HD2 PRO A 10 12.865 -20.634 -0.994 1.00 42.01 H new ATOM 0 HD3 PRO A 10 11.182 -21.062 -1.227 1.00 42.01 H new ATOM 151 N PRO A 11 11.360 -16.806 2.242 1.00 11.54 N ATOM 152 CA PRO A 11 9.940 -16.468 2.110 1.00 14.32 C ATOM 153 C PRO A 11 9.578 -16.026 0.696 1.00 1.43 C ATOM 154 O PRO A 11 10.265 -15.196 0.100 1.00 61.23 O ATOM 155 CB PRO A 11 9.757 -15.310 3.095 1.00 21.54 C ATOM 156 CG PRO A 11 11.109 -14.696 3.212 1.00 10.41 C ATOM 157 CD PRO A 11 12.092 -15.824 3.060 1.00 15.34 C ATOM 0 HA PRO A 11 9.297 -17.324 2.314 1.00 14.32 H new ATOM 0 HB2 PRO A 11 9.025 -14.590 2.728 1.00 21.54 H new ATOM 0 HB3 PRO A 11 9.398 -15.665 4.061 1.00 21.54 H new ATOM 0 HG2 PRO A 11 11.262 -13.939 2.442 1.00 10.41 H new ATOM 0 HG3 PRO A 11 11.230 -14.200 4.175 1.00 10.41 H new ATOM 0 HD2 PRO A 11 13.008 -15.495 2.569 1.00 15.34 H new ATOM 0 HD3 PRO A 11 12.379 -16.240 4.026 1.00 15.34 H new ATOM 165 N PHE A 12 8.495 -16.584 0.165 1.00 24.14 N ATOM 166 CA PHE A 12 8.043 -16.247 -1.179 1.00 72.44 C ATOM 167 C PHE A 12 7.477 -14.831 -1.224 1.00 41.02 C ATOM 168 O PHE A 12 7.117 -14.328 -2.288 1.00 63.22 O ATOM 169 CB PHE A 12 6.984 -17.247 -1.649 1.00 53.21 C ATOM 170 CG PHE A 12 7.413 -18.680 -1.520 1.00 62.34 C ATOM 171 CD1 PHE A 12 8.085 -19.312 -2.555 1.00 2.54 C ATOM 172 CD2 PHE A 12 7.144 -19.397 -0.365 1.00 45.32 C ATOM 173 CE1 PHE A 12 8.482 -20.630 -2.439 1.00 63.53 C ATOM 174 CE2 PHE A 12 7.539 -20.716 -0.244 1.00 44.40 C ATOM 175 CZ PHE A 12 8.208 -21.334 -1.283 1.00 10.43 C ATOM 0 H PHE A 12 7.914 -17.272 0.645 1.00 24.14 H new ATOM 0 HA PHE A 12 8.902 -16.297 -1.848 1.00 72.44 H new ATOM 0 HB2 PHE A 12 6.072 -17.096 -1.072 1.00 53.21 H new ATOM 0 HB3 PHE A 12 6.739 -17.042 -2.691 1.00 53.21 H new ATOM 0 HD1 PHE A 12 8.301 -18.768 -3.462 1.00 2.54 H new ATOM 0 HD2 PHE A 12 6.620 -18.920 0.450 1.00 45.32 H new ATOM 0 HE1 PHE A 12 9.007 -21.110 -3.252 1.00 63.53 H new ATOM 0 HE2 PHE A 12 7.325 -21.263 0.662 1.00 44.40 H new ATOM 0 HZ PHE A 12 8.516 -22.365 -1.191 1.00 10.43 H new ATOM 185 N ALA A 13 7.401 -14.193 -0.061 1.00 23.55 N ATOM 186 CA ALA A 13 6.881 -12.835 0.034 1.00 61.11 C ATOM 187 C ALA A 13 7.635 -11.892 -0.898 1.00 23.43 C ATOM 188 O ALA A 13 8.543 -12.309 -1.618 1.00 72.40 O ATOM 189 CB ALA A 13 6.962 -12.338 1.470 1.00 53.34 C ATOM 0 H ALA A 13 7.693 -14.595 0.829 1.00 23.55 H new ATOM 0 HA ALA A 13 5.836 -12.850 -0.275 1.00 61.11 H new ATOM 0 HB1 ALA A 13 6.570 -11.322 1.526 1.00 53.34 H new ATOM 0 HB2 ALA A 13 6.373 -12.990 2.115 1.00 53.34 H new ATOM 0 HB3 ALA A 13 8.001 -12.345 1.799 1.00 53.34 H new ATOM 195 N CYS A 14 7.254 -10.620 -0.879 1.00 50.34 N ATOM 196 CA CYS A 14 7.893 -9.617 -1.723 1.00 60.22 C ATOM 197 C CYS A 14 9.145 -9.059 -1.052 1.00 14.01 C ATOM 198 O CYS A 14 9.207 -8.944 0.172 1.00 22.43 O ATOM 199 CB CYS A 14 6.916 -8.481 -2.030 1.00 52.33 C ATOM 200 SG CYS A 14 7.333 -7.524 -3.524 1.00 21.54 S ATOM 0 H CYS A 14 6.505 -10.259 -0.288 1.00 50.34 H new ATOM 0 HA CYS A 14 8.186 -10.097 -2.657 1.00 60.22 H new ATOM 0 HB2 CYS A 14 5.916 -8.898 -2.146 1.00 52.33 H new ATOM 0 HB3 CYS A 14 6.882 -7.805 -1.176 1.00 52.33 H new ATOM 205 N VAL A 15 10.140 -8.713 -1.862 1.00 52.24 N ATOM 206 CA VAL A 15 11.389 -8.165 -1.348 1.00 64.31 C ATOM 207 C VAL A 15 11.383 -6.642 -1.397 1.00 12.45 C ATOM 208 O VAL A 15 11.834 -5.977 -0.463 1.00 60.51 O ATOM 209 CB VAL A 15 12.600 -8.688 -2.143 1.00 65.13 C ATOM 210 CG1 VAL A 15 13.900 -8.262 -1.478 1.00 24.52 C ATOM 211 CG2 VAL A 15 12.533 -10.201 -2.282 1.00 24.53 C ATOM 0 H VAL A 15 10.105 -8.803 -2.877 1.00 52.24 H new ATOM 0 HA VAL A 15 11.475 -8.492 -0.312 1.00 64.31 H new ATOM 0 HB VAL A 15 12.572 -8.253 -3.142 1.00 65.13 H new ATOM 0 HG11 VAL A 15 14.744 -8.641 -2.054 1.00 24.52 H new ATOM 0 HG12 VAL A 15 13.948 -7.174 -1.437 1.00 24.52 H new ATOM 0 HG13 VAL A 15 13.941 -8.666 -0.466 1.00 24.52 H new ATOM 0 HG21 VAL A 15 13.396 -10.553 -2.846 1.00 24.53 H new ATOM 0 HG22 VAL A 15 12.536 -10.658 -1.292 1.00 24.53 H new ATOM 0 HG23 VAL A 15 11.619 -10.478 -2.807 1.00 24.53 H new ATOM 221 N LYS A 16 10.868 -6.092 -2.491 1.00 74.11 N ATOM 222 CA LYS A 16 10.800 -4.646 -2.662 1.00 54.24 C ATOM 223 C LYS A 16 9.373 -4.200 -2.968 1.00 20.51 C ATOM 224 O LYS A 16 8.764 -4.655 -3.937 1.00 4.21 O ATOM 225 CB LYS A 16 11.736 -4.200 -3.788 1.00 22.23 C ATOM 226 CG LYS A 16 12.150 -2.742 -3.693 1.00 3.01 C ATOM 227 CD LYS A 16 13.237 -2.538 -2.651 1.00 44.51 C ATOM 228 CE LYS A 16 14.592 -3.006 -3.160 1.00 30.43 C ATOM 229 NZ LYS A 16 15.162 -2.068 -4.165 1.00 42.43 N ATOM 0 H LYS A 16 10.491 -6.627 -3.274 1.00 74.11 H new ATOM 0 HA LYS A 16 11.116 -4.180 -1.728 1.00 54.24 H new ATOM 0 HB2 LYS A 16 12.629 -4.824 -3.775 1.00 22.23 H new ATOM 0 HB3 LYS A 16 11.244 -4.368 -4.746 1.00 22.23 H new ATOM 0 HG2 LYS A 16 12.507 -2.400 -4.664 1.00 3.01 H new ATOM 0 HG3 LYS A 16 11.283 -2.132 -3.440 1.00 3.01 H new ATOM 0 HD2 LYS A 16 13.292 -1.483 -2.383 1.00 44.51 H new ATOM 0 HD3 LYS A 16 12.980 -3.084 -1.743 1.00 44.51 H new ATOM 0 HE2 LYS A 16 15.281 -3.102 -2.321 1.00 30.43 H new ATOM 0 HE3 LYS A 16 14.491 -3.996 -3.604 1.00 30.43 H new ATOM 0 HZ1 LYS A 16 16.150 -2.327 -4.361 1.00 42.43 H new ATOM 0 HZ2 LYS A 16 14.609 -2.123 -5.044 1.00 42.43 H new ATOM 0 HZ3 LYS A 16 15.126 -1.097 -3.794 1.00 42.43 H new ATOM 243 N PHE A 17 8.846 -3.308 -2.136 1.00 74.31 N ATOM 244 CA PHE A 17 7.491 -2.801 -2.318 1.00 35.20 C ATOM 245 C PHE A 17 7.510 -1.411 -2.948 1.00 32.43 C ATOM 246 O PHE A 17 8.270 -0.538 -2.528 1.00 54.34 O ATOM 247 CB PHE A 17 6.756 -2.755 -0.976 1.00 61.44 C ATOM 248 CG PHE A 17 6.178 -4.079 -0.564 1.00 51.11 C ATOM 249 CD1 PHE A 17 4.958 -4.503 -1.065 1.00 14.02 C ATOM 250 CD2 PHE A 17 6.855 -4.899 0.325 1.00 55.34 C ATOM 251 CE1 PHE A 17 4.423 -5.721 -0.688 1.00 12.52 C ATOM 252 CE2 PHE A 17 6.325 -6.117 0.705 1.00 70.40 C ATOM 253 CZ PHE A 17 5.107 -6.528 0.199 1.00 21.22 C ATOM 0 H PHE A 17 9.336 -2.921 -1.329 1.00 74.31 H new ATOM 0 HA PHE A 17 6.964 -3.478 -2.990 1.00 35.20 H new ATOM 0 HB2 PHE A 17 7.446 -2.413 -0.204 1.00 61.44 H new ATOM 0 HB3 PHE A 17 5.954 -2.020 -1.035 1.00 61.44 H new ATOM 0 HD1 PHE A 17 4.418 -3.875 -1.758 1.00 14.02 H new ATOM 0 HD2 PHE A 17 7.807 -4.582 0.725 1.00 55.34 H new ATOM 0 HE1 PHE A 17 3.472 -6.041 -1.087 1.00 12.52 H new ATOM 0 HE2 PHE A 17 6.863 -6.748 1.397 1.00 70.40 H new ATOM 0 HZ PHE A 17 4.691 -7.479 0.497 1.00 21.22 H new ATOM 263 N CYS A 18 6.669 -1.214 -3.958 1.00 20.44 N ATOM 264 CA CYS A 18 6.589 0.067 -4.647 1.00 54.54 C ATOM 265 C CYS A 18 5.592 0.995 -3.957 1.00 64.14 C ATOM 266 O CYS A 18 4.467 0.599 -3.655 1.00 32.14 O ATOM 267 CB CYS A 18 6.182 -0.140 -6.108 1.00 20.04 C ATOM 268 SG CYS A 18 7.587 -0.258 -7.261 1.00 61.31 S ATOM 0 H CYS A 18 6.033 -1.926 -4.317 1.00 20.44 H new ATOM 0 HA CYS A 18 7.575 0.531 -4.613 1.00 54.54 H new ATOM 0 HB2 CYS A 18 5.587 -1.050 -6.183 1.00 20.04 H new ATOM 0 HB3 CYS A 18 5.541 0.686 -6.416 1.00 20.04 H new ATOM 273 N SER A 19 6.015 2.231 -3.712 1.00 50.02 N ATOM 274 CA SER A 19 5.162 3.214 -3.055 1.00 11.21 C ATOM 275 C SER A 19 5.119 4.515 -3.851 1.00 60.11 C ATOM 276 O SER A 19 6.135 4.965 -4.378 1.00 51.13 O ATOM 277 CB SER A 19 5.663 3.488 -1.636 1.00 2.04 C ATOM 278 OG SER A 19 6.891 4.195 -1.656 1.00 52.50 O ATOM 0 H SER A 19 6.943 2.575 -3.959 1.00 50.02 H new ATOM 0 HA SER A 19 4.153 2.806 -3.004 1.00 11.21 H new ATOM 0 HB2 SER A 19 4.917 4.064 -1.089 1.00 2.04 H new ATOM 0 HB3 SER A 19 5.791 2.545 -1.104 1.00 2.04 H new ATOM 0 HG SER A 19 7.189 4.359 -0.737 1.00 52.50 H new TER 284 SER A 19