USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 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+ 130:sc= 0.0116 (180deg=0) USER MOD Single : A 7 MET CE :methyl 148:sc= -3.33 (180deg=-4.19!) 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 1 N ALA A 1 1.055 0.775 -0.692 1.00 13.52 N ATOM 2 CA ALA A 1 2.264 0.189 -1.255 1.00 61.33 C ATOM 3 C ALA A 1 1.955 -1.117 -1.979 1.00 71.41 C ATOM 4 O ALA A 1 1.127 -1.908 -1.526 1.00 54.35 O ATOM 5 CB ALA A 1 3.297 -0.043 -0.162 1.00 41.04 C ATOM 0 H1 ALA A 1 1.218 1.015 0.307 1.00 13.52 H new ATOM 0 H2 ALA A 1 0.809 1.637 -1.220 1.00 13.52 H new ATOM 0 H3 ALA A 1 0.274 0.092 -0.761 1.00 13.52 H new ATOM 0 HA ALA A 1 2.673 0.890 -1.983 1.00 61.33 H new ATOM 0 HB1 ALA A 1 4.195 -0.481 -0.597 1.00 41.04 H new ATOM 0 HB2 ALA A 1 3.548 0.907 0.309 1.00 41.04 H new ATOM 0 HB3 ALA A 1 2.888 -0.722 0.587 1.00 41.04 H new ATOM 11 N ARG A 2 2.625 -1.337 -3.106 1.00 30.35 N ATOM 12 CA ARG A 2 2.420 -2.547 -3.893 1.00 32.12 C ATOM 13 C ARG A 2 3.734 -3.297 -4.090 1.00 41.33 C ATOM 14 O ARG A 2 4.813 -2.708 -4.022 1.00 44.11 O ATOM 15 CB ARG A 2 1.809 -2.199 -5.252 1.00 24.43 C ATOM 16 CG ARG A 2 0.639 -1.234 -5.165 1.00 11.34 C ATOM 17 CD ARG A 2 0.177 -0.792 -6.544 1.00 61.15 C ATOM 18 NE ARG A 2 -1.177 -0.245 -6.520 1.00 22.25 N ATOM 19 CZ ARG A 2 -1.795 0.236 -7.592 1.00 60.14 C ATOM 20 NH1 ARG A 2 -1.184 0.237 -8.769 1.00 3.21 N ATOM 21 NH2 ARG A 2 -3.028 0.716 -7.490 1.00 5.54 N ATOM 0 H ARG A 2 3.314 -0.693 -3.494 1.00 30.35 H new ATOM 0 HA ARG A 2 1.732 -3.193 -3.348 1.00 32.12 H new ATOM 0 HB2 ARG A 2 2.581 -1.764 -5.887 1.00 24.43 H new ATOM 0 HB3 ARG A 2 1.477 -3.117 -5.737 1.00 24.43 H new ATOM 0 HG2 ARG A 2 -0.188 -1.710 -4.638 1.00 11.34 H new ATOM 0 HG3 ARG A 2 0.929 -0.361 -4.580 1.00 11.34 H new ATOM 0 HD2 ARG A 2 0.864 -0.041 -6.933 1.00 61.15 H new ATOM 0 HD3 ARG A 2 0.213 -1.641 -7.227 1.00 61.15 H new ATOM 0 HE ARG A 2 -1.675 -0.232 -5.630 1.00 22.25 H new ATOM 0 HH11 ARG A 2 -0.237 -0.132 -8.852 1.00 3.21 H new ATOM 0 HH12 ARG A 2 -1.661 0.607 -9.591 1.00 3.21 H new ATOM 0 HH21 ARG A 2 -3.502 0.716 -6.587 1.00 5.54 H new ATOM 0 HH22 ARG A 2 -3.501 1.085 -8.315 1.00 5.54 H new ATOM 35 N CYS A 3 3.635 -4.599 -4.335 1.00 25.13 N ATOM 36 CA CYS A 3 4.815 -5.430 -4.541 1.00 62.42 C ATOM 37 C CYS A 3 5.634 -4.928 -5.727 1.00 1.23 C ATOM 38 O CYS A 3 5.114 -4.768 -6.832 1.00 3.05 O ATOM 39 CB CYS A 3 4.405 -6.886 -4.771 1.00 70.33 C ATOM 40 SG CYS A 3 5.806 -8.023 -5.021 1.00 25.14 S ATOM 0 H CYS A 3 2.749 -5.102 -4.396 1.00 25.13 H new ATOM 0 HA CYS A 3 5.432 -5.370 -3.644 1.00 62.42 H new ATOM 0 HB2 CYS A 3 3.822 -7.227 -3.916 1.00 70.33 H new ATOM 0 HB3 CYS A 3 3.751 -6.935 -5.642 1.00 70.33 H new ATOM 45 N CYS A 4 6.918 -4.680 -5.489 1.00 71.44 N ATOM 46 CA CYS A 4 7.810 -4.196 -6.536 1.00 10.13 C ATOM 47 C CYS A 4 8.620 -5.342 -7.134 1.00 71.50 C ATOM 48 O CYS A 4 8.915 -5.351 -8.330 1.00 34.30 O ATOM 49 CB CYS A 4 8.753 -3.128 -5.977 1.00 72.21 C ATOM 50 SG CYS A 4 8.876 -1.632 -7.009 1.00 2.11 S ATOM 0 H CYS A 4 7.364 -4.806 -4.580 1.00 71.44 H new ATOM 0 HA CYS A 4 7.199 -3.756 -7.325 1.00 10.13 H new ATOM 0 HB2 CYS A 4 8.413 -2.843 -4.982 1.00 72.21 H new ATOM 0 HB3 CYS A 4 9.747 -3.560 -5.862 1.00 72.21 H new ATOM 55 N LEU A 5 8.976 -6.308 -6.295 1.00 24.43 N ATOM 56 CA LEU A 5 9.752 -7.461 -6.740 1.00 20.04 C ATOM 57 C LEU A 5 9.585 -8.634 -5.779 1.00 1.44 C ATOM 58 O LEU A 5 10.071 -8.598 -4.648 1.00 40.50 O ATOM 59 CB LEU A 5 11.231 -7.090 -6.858 1.00 24.24 C ATOM 60 CG LEU A 5 12.050 -7.905 -7.860 1.00 54.22 C ATOM 61 CD1 LEU A 5 11.949 -7.297 -9.250 1.00 41.35 C ATOM 62 CD2 LEU A 5 13.503 -7.991 -7.418 1.00 0.24 C ATOM 0 H LEU A 5 8.740 -6.316 -5.303 1.00 24.43 H new ATOM 0 HA LEU A 5 9.380 -7.762 -7.719 1.00 20.04 H new ATOM 0 HB2 LEU A 5 11.300 -6.038 -7.134 1.00 24.24 H new ATOM 0 HB3 LEU A 5 11.690 -7.193 -5.875 1.00 24.24 H new ATOM 0 HG LEU A 5 11.643 -8.915 -7.896 1.00 54.22 H new ATOM 0 HD11 LEU A 5 12.538 -7.890 -9.950 1.00 41.35 H new ATOM 0 HD12 LEU A 5 10.907 -7.289 -9.569 1.00 41.35 H new ATOM 0 HD13 LEU A 5 12.330 -6.276 -9.229 1.00 41.35 H new ATOM 0 HD21 LEU A 5 14.070 -8.575 -8.143 1.00 0.24 H new ATOM 0 HD22 LEU A 5 13.923 -6.987 -7.352 1.00 0.24 H new ATOM 0 HD23 LEU A 5 13.558 -8.473 -6.442 1.00 0.24 H new ATOM 74 N VAL A 6 8.896 -9.674 -6.237 1.00 21.14 N ATOM 75 CA VAL A 6 8.668 -10.860 -5.419 1.00 52.50 C ATOM 76 C VAL A 6 9.750 -11.907 -5.655 1.00 50.05 C ATOM 77 O VAL A 6 10.267 -12.041 -6.764 1.00 54.24 O ATOM 78 CB VAL A 6 7.291 -11.485 -5.710 1.00 72.30 C ATOM 79 CG1 VAL A 6 7.176 -11.865 -7.179 1.00 1.15 C ATOM 80 CG2 VAL A 6 7.057 -12.695 -4.818 1.00 73.33 C ATOM 0 H VAL A 6 8.486 -9.720 -7.170 1.00 21.14 H new ATOM 0 HA VAL A 6 8.700 -10.538 -4.378 1.00 52.50 H new ATOM 0 HB VAL A 6 6.521 -10.745 -5.490 1.00 72.30 H new ATOM 0 HG11 VAL A 6 6.196 -12.305 -7.365 1.00 1.15 H new ATOM 0 HG12 VAL A 6 7.297 -10.974 -7.796 1.00 1.15 H new ATOM 0 HG13 VAL A 6 7.952 -12.588 -7.430 1.00 1.15 H new ATOM 0 HG21 VAL A 6 6.079 -13.125 -5.037 1.00 73.33 H new ATOM 0 HG22 VAL A 6 7.831 -13.440 -5.005 1.00 73.33 H new ATOM 0 HG23 VAL A 6 7.093 -12.389 -3.773 1.00 73.33 H new ATOM 90 N MET A 7 10.088 -12.648 -4.605 1.00 70.03 N ATOM 91 CA MET A 7 11.108 -13.686 -4.699 1.00 43.34 C ATOM 92 C MET A 7 10.471 -15.069 -4.777 1.00 70.43 C ATOM 93 O MET A 7 9.590 -15.418 -3.991 1.00 72.35 O ATOM 94 CB MET A 7 12.052 -13.613 -3.498 1.00 23.14 C ATOM 95 CG MET A 7 11.344 -13.752 -2.160 1.00 4.24 C ATOM 96 SD MET A 7 12.340 -13.151 -0.782 1.00 11.14 S ATOM 97 CE MET A 7 13.804 -14.169 -0.953 1.00 10.55 C ATOM 0 H MET A 7 9.671 -12.549 -3.680 1.00 70.03 H new ATOM 0 HA MET A 7 11.679 -13.517 -5.612 1.00 43.34 H new ATOM 0 HB2 MET A 7 12.801 -14.400 -3.587 1.00 23.14 H new ATOM 0 HB3 MET A 7 12.584 -12.662 -3.521 1.00 23.14 H new ATOM 0 HG2 MET A 7 10.404 -13.201 -2.192 1.00 4.24 H new ATOM 0 HG3 MET A 7 11.094 -14.800 -1.993 1.00 4.24 H new ATOM 0 HE1 MET A 7 14.677 -13.609 -0.619 1.00 10.55 H new ATOM 0 HE2 MET A 7 13.695 -15.068 -0.346 1.00 10.55 H new ATOM 0 HE3 MET A 7 13.932 -14.450 -1.998 1.00 10.55 H new ATOM 107 N PRO A 8 10.925 -15.877 -5.747 1.00 31.31 N ATOM 108 CA PRO A 8 10.413 -17.236 -5.950 1.00 14.31 C ATOM 109 C PRO A 8 10.827 -18.185 -4.830 1.00 55.34 C ATOM 110 O PRO A 8 10.332 -19.308 -4.741 1.00 31.52 O ATOM 111 CB PRO A 8 11.051 -17.661 -7.275 1.00 34.23 C ATOM 112 CG PRO A 8 12.290 -16.841 -7.379 1.00 31.10 C ATOM 113 CD PRO A 8 11.974 -15.527 -6.719 1.00 73.25 C ATOM 0 HA PRO A 8 9.323 -17.264 -5.958 1.00 14.31 H new ATOM 0 HB2 PRO A 8 11.280 -18.727 -7.280 1.00 34.23 H new ATOM 0 HB3 PRO A 8 10.381 -17.475 -8.115 1.00 34.23 H new ATOM 0 HG2 PRO A 8 13.127 -17.334 -6.885 1.00 31.10 H new ATOM 0 HG3 PRO A 8 12.575 -16.696 -8.421 1.00 31.10 H new ATOM 0 HD2 PRO A 8 12.850 -15.102 -6.229 1.00 73.25 H new ATOM 0 HD3 PRO A 8 11.623 -14.789 -7.440 1.00 73.25 H new ATOM 121 N VAL A 9 11.737 -17.725 -3.978 1.00 32.25 N ATOM 122 CA VAL A 9 12.216 -18.533 -2.862 1.00 41.13 C ATOM 123 C VAL A 9 11.575 -18.094 -1.551 1.00 21.15 C ATOM 124 O VAL A 9 11.191 -16.938 -1.375 1.00 0.42 O ATOM 125 CB VAL A 9 13.748 -18.449 -2.726 1.00 11.41 C ATOM 126 CG1 VAL A 9 14.421 -18.782 -4.049 1.00 1.24 C ATOM 127 CG2 VAL A 9 14.164 -17.069 -2.239 1.00 50.32 C ATOM 0 H VAL A 9 12.157 -16.798 -4.039 1.00 32.25 H new ATOM 0 HA VAL A 9 11.933 -19.564 -3.073 1.00 41.13 H new ATOM 0 HB VAL A 9 14.071 -19.183 -1.987 1.00 11.41 H new ATOM 0 HG11 VAL A 9 15.503 -18.717 -3.933 1.00 1.24 H new ATOM 0 HG12 VAL A 9 14.148 -19.793 -4.352 1.00 1.24 H new ATOM 0 HG13 VAL A 9 14.095 -18.075 -4.811 1.00 1.24 H new ATOM 0 HG21 VAL A 9 15.249 -17.027 -2.148 1.00 50.32 H new ATOM 0 HG22 VAL A 9 13.830 -16.315 -2.952 1.00 50.32 H new ATOM 0 HG23 VAL A 9 13.711 -16.874 -1.267 1.00 50.32 H new ATOM 137 N PRO A 10 11.456 -19.038 -0.605 1.00 61.22 N ATOM 138 CA PRO A 10 10.863 -18.773 0.709 1.00 53.54 C ATOM 139 C PRO A 10 11.745 -17.879 1.573 1.00 23.24 C ATOM 140 O PRO A 10 12.943 -18.116 1.733 1.00 32.53 O ATOM 141 CB PRO A 10 10.740 -20.166 1.331 1.00 53.25 C ATOM 142 CG PRO A 10 11.791 -20.977 0.654 1.00 15.30 C ATOM 143 CD PRO A 10 11.892 -20.438 -0.746 1.00 43.40 C ATOM 0 HA PRO A 10 9.914 -18.243 0.628 1.00 53.54 H new ATOM 0 HB2 PRO A 10 10.898 -20.134 2.409 1.00 53.25 H new ATOM 0 HB3 PRO A 10 9.748 -20.587 1.167 1.00 53.25 H new ATOM 0 HG2 PRO A 10 12.745 -20.892 1.175 1.00 15.30 H new ATOM 0 HG3 PRO A 10 11.524 -22.034 0.647 1.00 15.30 H new ATOM 0 HD2 PRO A 10 12.910 -20.505 -1.130 1.00 43.40 H new ATOM 0 HD3 PRO A 10 11.254 -20.990 -1.436 1.00 43.40 H new ATOM 151 N PRO A 11 11.143 -16.827 2.146 1.00 14.40 N ATOM 152 CA PRO A 11 9.718 -16.534 1.962 1.00 10.34 C ATOM 153 C PRO A 11 9.400 -16.070 0.545 1.00 15.53 C ATOM 154 O PRO A 11 10.073 -15.194 0.002 1.00 11.52 O ATOM 155 CB PRO A 11 9.455 -15.408 2.966 1.00 42.24 C ATOM 156 CG PRO A 11 10.779 -14.751 3.153 1.00 50.31 C ATOM 157 CD PRO A 11 11.806 -15.841 3.016 1.00 15.13 C ATOM 0 HA PRO A 11 9.097 -17.416 2.118 1.00 10.34 H new ATOM 0 HB2 PRO A 11 8.714 -14.704 2.587 1.00 42.24 H new ATOM 0 HB3 PRO A 11 9.070 -15.799 3.908 1.00 42.24 H new ATOM 0 HG2 PRO A 11 10.936 -13.971 2.408 1.00 50.31 H new ATOM 0 HG3 PRO A 11 10.844 -14.275 4.131 1.00 50.31 H new ATOM 0 HD2 PRO A 11 12.729 -15.470 2.572 1.00 15.13 H new ATOM 0 HD3 PRO A 11 12.068 -16.270 3.983 1.00 15.13 H new ATOM 165 N PHE A 12 8.369 -16.662 -0.049 1.00 12.22 N ATOM 166 CA PHE A 12 7.961 -16.309 -1.404 1.00 4.12 C ATOM 167 C PHE A 12 7.366 -14.905 -1.444 1.00 41.54 C ATOM 168 O PHE A 12 7.081 -14.370 -2.516 1.00 20.52 O ATOM 169 CB PHE A 12 6.944 -17.322 -1.933 1.00 41.22 C ATOM 170 CG PHE A 12 7.410 -18.746 -1.835 1.00 71.44 C ATOM 171 CD1 PHE A 12 8.135 -19.324 -2.865 1.00 24.23 C ATOM 172 CD2 PHE A 12 7.122 -19.508 -0.714 1.00 53.22 C ATOM 173 CE1 PHE A 12 8.566 -20.635 -2.778 1.00 11.23 C ATOM 174 CE2 PHE A 12 7.550 -20.819 -0.621 1.00 51.44 C ATOM 175 CZ PHE A 12 8.272 -21.383 -1.655 1.00 32.21 C ATOM 0 H PHE A 12 7.801 -17.388 0.387 1.00 12.22 H new ATOM 0 HA PHE A 12 8.846 -16.327 -2.040 1.00 4.12 H new ATOM 0 HB2 PHE A 12 6.013 -17.214 -1.377 1.00 41.22 H new ATOM 0 HB3 PHE A 12 6.722 -17.092 -2.975 1.00 41.22 H new ATOM 0 HD1 PHE A 12 8.366 -18.744 -3.746 1.00 24.23 H new ATOM 0 HD2 PHE A 12 6.557 -19.072 0.096 1.00 53.22 H new ATOM 0 HE1 PHE A 12 9.132 -21.073 -3.587 1.00 11.23 H new ATOM 0 HE2 PHE A 12 7.320 -21.402 0.259 1.00 51.44 H new ATOM 0 HZ PHE A 12 8.606 -22.408 -1.585 1.00 32.21 H new ATOM 185 N ALA A 13 7.181 -14.313 -0.269 1.00 11.40 N ATOM 186 CA ALA A 13 6.621 -12.970 -0.169 1.00 62.53 C ATOM 187 C ALA A 13 7.441 -11.972 -0.980 1.00 21.24 C ATOM 188 O ALA A 13 8.400 -12.345 -1.656 1.00 40.03 O ATOM 189 CB ALA A 13 6.547 -12.536 1.287 1.00 31.51 C ATOM 0 H ALA A 13 7.411 -14.742 0.627 1.00 11.40 H new ATOM 0 HA ALA A 13 5.612 -12.992 -0.581 1.00 62.53 H new ATOM 0 HB1 ALA A 13 6.127 -11.532 1.346 1.00 31.51 H new ATOM 0 HB2 ALA A 13 5.913 -13.228 1.841 1.00 31.51 H new ATOM 0 HB3 ALA A 13 7.548 -12.537 1.718 1.00 31.51 H new ATOM 195 N CYS A 14 7.058 -10.702 -0.907 1.00 53.03 N ATOM 196 CA CYS A 14 7.756 -9.649 -1.635 1.00 22.31 C ATOM 197 C CYS A 14 8.950 -9.135 -0.835 1.00 15.11 C ATOM 198 O CYS A 14 8.858 -8.932 0.376 1.00 64.41 O ATOM 199 CB CYS A 14 6.801 -8.495 -1.946 1.00 20.22 C ATOM 200 SG CYS A 14 7.207 -7.584 -3.470 1.00 72.44 S ATOM 0 H CYS A 14 6.267 -10.377 -0.351 1.00 53.03 H new ATOM 0 HA CYS A 14 8.122 -10.070 -2.571 1.00 22.31 H new ATOM 0 HB2 CYS A 14 5.788 -8.888 -2.030 1.00 20.22 H new ATOM 0 HB3 CYS A 14 6.804 -7.799 -1.107 1.00 20.22 H new ATOM 205 N VAL A 15 10.069 -8.925 -1.521 1.00 33.21 N ATOM 206 CA VAL A 15 11.280 -8.433 -0.876 1.00 21.23 C ATOM 207 C VAL A 15 11.419 -6.925 -1.046 1.00 3.42 C ATOM 208 O VAL A 15 11.941 -6.235 -0.169 1.00 61.13 O ATOM 209 CB VAL A 15 12.537 -9.121 -1.442 1.00 54.21 C ATOM 210 CG1 VAL A 15 12.587 -8.979 -2.956 1.00 34.12 C ATOM 211 CG2 VAL A 15 13.792 -8.546 -0.803 1.00 33.32 C ATOM 0 H VAL A 15 10.162 -9.088 -2.524 1.00 33.21 H new ATOM 0 HA VAL A 15 11.192 -8.669 0.184 1.00 21.23 H new ATOM 0 HB VAL A 15 12.488 -10.183 -1.202 1.00 54.21 H new ATOM 0 HG11 VAL A 15 13.481 -9.471 -3.338 1.00 34.12 H new ATOM 0 HG12 VAL A 15 11.703 -9.442 -3.394 1.00 34.12 H new ATOM 0 HG13 VAL A 15 12.613 -7.922 -3.222 1.00 34.12 H new ATOM 0 HG21 VAL A 15 14.670 -9.043 -1.214 1.00 33.32 H new ATOM 0 HG22 VAL A 15 13.849 -7.478 -1.011 1.00 33.32 H new ATOM 0 HG23 VAL A 15 13.757 -8.704 0.275 1.00 33.32 H new ATOM 221 N LYS A 16 10.949 -6.417 -2.180 1.00 12.32 N ATOM 222 CA LYS A 16 11.018 -4.989 -2.466 1.00 43.32 C ATOM 223 C LYS A 16 9.624 -4.407 -2.676 1.00 32.41 C ATOM 224 O LYS A 16 8.915 -4.790 -3.607 1.00 14.21 O ATOM 225 CB LYS A 16 11.879 -4.738 -3.706 1.00 50.44 C ATOM 226 CG LYS A 16 12.029 -3.267 -4.055 1.00 50.11 C ATOM 227 CD LYS A 16 13.009 -2.571 -3.126 1.00 13.45 C ATOM 228 CE LYS A 16 14.450 -2.881 -3.501 1.00 33.13 C ATOM 229 NZ LYS A 16 14.940 -2.000 -4.597 1.00 34.12 N ATOM 0 H LYS A 16 10.516 -6.974 -2.917 1.00 12.32 H new ATOM 0 HA LYS A 16 11.473 -4.494 -1.608 1.00 43.32 H new ATOM 0 HB2 LYS A 16 12.868 -5.167 -3.544 1.00 50.44 H new ATOM 0 HB3 LYS A 16 11.439 -5.261 -4.555 1.00 50.44 H new ATOM 0 HG2 LYS A 16 12.371 -3.170 -5.085 1.00 50.11 H new ATOM 0 HG3 LYS A 16 11.057 -2.777 -3.994 1.00 50.11 H new ATOM 0 HD2 LYS A 16 12.846 -1.494 -3.164 1.00 13.45 H new ATOM 0 HD3 LYS A 16 12.824 -2.885 -2.099 1.00 13.45 H new ATOM 0 HE2 LYS A 16 15.087 -2.760 -2.625 1.00 33.13 H new ATOM 0 HE3 LYS A 16 14.529 -3.923 -3.810 1.00 33.13 H new ATOM 0 HZ1 LYS A 16 15.926 -2.243 -4.823 1.00 34.12 H new ATOM 0 HZ2 LYS A 16 14.348 -2.134 -5.441 1.00 34.12 H new ATOM 0 HZ3 LYS A 16 14.889 -1.007 -4.293 1.00 34.12 H new ATOM 243 N PHE A 17 9.237 -3.480 -1.806 1.00 21.42 N ATOM 244 CA PHE A 17 7.927 -2.846 -1.896 1.00 43.24 C ATOM 245 C PHE A 17 8.024 -1.497 -2.604 1.00 70.52 C ATOM 246 O PHE A 17 8.875 -0.670 -2.275 1.00 72.34 O ATOM 247 CB PHE A 17 7.329 -2.660 -0.500 1.00 45.12 C ATOM 248 CG PHE A 17 6.647 -3.889 0.028 1.00 21.13 C ATOM 249 CD1 PHE A 17 5.479 -4.353 -0.554 1.00 34.31 C ATOM 250 CD2 PHE A 17 7.174 -4.581 1.107 1.00 44.22 C ATOM 251 CE1 PHE A 17 4.848 -5.484 -0.069 1.00 4.30 C ATOM 252 CE2 PHE A 17 6.549 -5.712 1.596 1.00 72.11 C ATOM 253 CZ PHE A 17 5.385 -6.165 1.006 1.00 12.34 C ATOM 0 H PHE A 17 9.812 -3.151 -1.030 1.00 21.42 H new ATOM 0 HA PHE A 17 7.275 -3.497 -2.478 1.00 43.24 H new ATOM 0 HB2 PHE A 17 8.121 -2.369 0.190 1.00 45.12 H new ATOM 0 HB3 PHE A 17 6.612 -1.839 -0.527 1.00 45.12 H new ATOM 0 HD1 PHE A 17 5.056 -3.826 -1.396 1.00 34.31 H new ATOM 0 HD2 PHE A 17 8.084 -4.232 1.571 1.00 44.22 H new ATOM 0 HE1 PHE A 17 3.936 -5.834 -0.530 1.00 4.30 H new ATOM 0 HE2 PHE A 17 6.970 -6.241 2.438 1.00 72.11 H new ATOM 0 HZ PHE A 17 4.896 -7.050 1.385 1.00 12.34 H new ATOM 263 N CYS A 18 7.146 -1.283 -3.579 1.00 22.34 N ATOM 264 CA CYS A 18 7.132 -0.037 -4.335 1.00 35.11 C ATOM 265 C CYS A 18 6.252 1.005 -3.650 1.00 34.41 C ATOM 266 O CYS A 18 5.117 0.719 -3.266 1.00 65.32 O ATOM 267 CB CYS A 18 6.631 -0.286 -5.759 1.00 62.31 C ATOM 268 SG CYS A 18 7.864 0.067 -7.053 1.00 0.11 S ATOM 0 H CYS A 18 6.435 -1.957 -3.864 1.00 22.34 H new ATOM 0 HA CYS A 18 8.152 0.345 -4.377 1.00 35.11 H new ATOM 0 HB2 CYS A 18 6.317 -1.326 -5.846 1.00 62.31 H new ATOM 0 HB3 CYS A 18 5.749 0.329 -5.935 1.00 62.31 H new ATOM 273 N SER A 19 6.783 2.214 -3.500 1.00 71.24 N ATOM 274 CA SER A 19 6.048 3.298 -2.859 1.00 31.43 C ATOM 275 C SER A 19 5.036 3.912 -3.821 1.00 33.30 C ATOM 276 O SER A 19 5.337 4.140 -4.991 1.00 53.04 O ATOM 277 CB SER A 19 7.015 4.374 -2.362 1.00 41.15 C ATOM 278 OG SER A 19 6.380 5.246 -1.444 1.00 54.40 O ATOM 0 H SER A 19 7.720 2.468 -3.814 1.00 71.24 H new ATOM 0 HA SER A 19 5.508 2.884 -2.008 1.00 31.43 H new ATOM 0 HB2 SER A 19 7.875 3.903 -1.885 1.00 41.15 H new ATOM 0 HB3 SER A 19 7.394 4.946 -3.209 1.00 41.15 H new ATOM 0 HG SER A 19 7.020 5.923 -1.140 1.00 54.40 H new TER 284 SER A 19