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+ 129:sc= 0.0248 (180deg=0) USER MOD Single : A 7 MET CE :methyl -169:sc= -1.82 (180deg=-1.84) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 30:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.061 0.808 -0.865 1.00 61.23 N ATOM 2 CA ALA A 1 2.265 0.292 -1.505 1.00 73.52 C ATOM 3 C ALA A 1 1.976 -1.007 -2.251 1.00 22.25 C ATOM 4 O ALA A 1 1.128 -1.797 -1.835 1.00 53.34 O ATOM 5 CB ALA A 1 3.361 0.077 -0.472 1.00 40.22 C ATOM 0 H1 ALA A 1 1.260 1.012 0.135 1.00 61.23 H new ATOM 0 H2 ALA A 1 0.761 1.681 -1.343 1.00 61.23 H new ATOM 0 H3 ALA A 1 0.303 0.099 -0.930 1.00 61.23 H new ATOM 0 HA ALA A 1 2.606 1.030 -2.231 1.00 73.52 H new ATOM 0 HB1 ALA A 1 4.254 -0.308 -0.964 1.00 40.22 H new ATOM 0 HB2 ALA A 1 3.594 1.025 0.013 1.00 40.22 H new ATOM 0 HB3 ALA A 1 3.021 -0.639 0.276 1.00 40.22 H new ATOM 11 N ARG A 2 2.687 -1.222 -3.353 1.00 12.31 N ATOM 12 CA ARG A 2 2.505 -2.424 -4.157 1.00 61.20 C ATOM 13 C ARG A 2 3.822 -3.179 -4.312 1.00 2.05 C ATOM 14 O ARG A 2 4.901 -2.595 -4.207 1.00 1.32 O ATOM 15 CB ARG A 2 1.948 -2.063 -5.535 1.00 14.41 C ATOM 16 CG ARG A 2 0.763 -1.112 -5.482 1.00 53.02 C ATOM 17 CD ARG A 2 -0.417 -1.732 -4.750 1.00 22.14 C ATOM 18 NE ARG A 2 -1.691 -1.173 -5.192 1.00 13.41 N ATOM 19 CZ ARG A 2 -2.280 -1.500 -6.337 1.00 31.44 C ATOM 20 NH1 ARG A 2 -1.712 -2.380 -7.150 1.00 33.22 N ATOM 21 NH2 ARG A 2 -3.440 -0.948 -6.670 1.00 22.15 N ATOM 0 H ARG A 2 3.394 -0.579 -3.709 1.00 12.31 H new ATOM 0 HA ARG A 2 1.793 -3.070 -3.643 1.00 61.20 H new ATOM 0 HB2 ARG A 2 2.740 -1.610 -6.131 1.00 14.41 H new ATOM 0 HB3 ARG A 2 1.647 -2.977 -6.047 1.00 14.41 H new ATOM 0 HG2 ARG A 2 1.058 -0.189 -4.983 1.00 53.02 H new ATOM 0 HG3 ARG A 2 0.464 -0.845 -6.496 1.00 53.02 H new ATOM 0 HD2 ARG A 2 -0.418 -2.810 -4.912 1.00 22.14 H new ATOM 0 HD3 ARG A 2 -0.303 -1.571 -3.678 1.00 22.14 H new ATOM 0 HE ARG A 2 -2.155 -0.494 -4.588 1.00 13.41 H new ATOM 0 HH11 ARG A 2 -0.821 -2.807 -6.897 1.00 33.22 H new ATOM 0 HH12 ARG A 2 -2.166 -2.630 -8.029 1.00 33.22 H new ATOM 0 HH21 ARG A 2 -3.881 -0.272 -6.046 1.00 22.15 H new ATOM 0 HH22 ARG A 2 -3.891 -1.200 -7.549 1.00 22.15 H new ATOM 35 N CYS A 3 3.726 -4.481 -4.561 1.00 5.34 N ATOM 36 CA CYS A 3 4.909 -5.317 -4.729 1.00 10.43 C ATOM 37 C CYS A 3 5.762 -4.824 -5.894 1.00 60.32 C ATOM 38 O CYS A 3 5.283 -4.706 -7.022 1.00 70.35 O ATOM 39 CB CYS A 3 4.501 -6.773 -4.960 1.00 40.14 C ATOM 40 SG CYS A 3 5.899 -7.894 -5.288 1.00 4.34 S ATOM 0 H CYS A 3 2.841 -4.980 -4.651 1.00 5.34 H new ATOM 0 HA CYS A 3 5.501 -5.254 -3.816 1.00 10.43 H new ATOM 0 HB2 CYS A 3 3.960 -7.131 -4.084 1.00 40.14 H new ATOM 0 HB3 CYS A 3 3.809 -6.816 -5.801 1.00 40.14 H new ATOM 45 N CYS A 4 7.029 -4.538 -5.613 1.00 70.45 N ATOM 46 CA CYS A 4 7.950 -4.059 -6.637 1.00 0.34 C ATOM 47 C CYS A 4 8.759 -5.212 -7.224 1.00 1.41 C ATOM 48 O CYS A 4 9.074 -5.221 -8.415 1.00 13.32 O ATOM 49 CB CYS A 4 8.893 -3.006 -6.051 1.00 0.04 C ATOM 50 SG CYS A 4 9.049 -1.500 -7.064 1.00 73.44 S ATOM 0 H CYS A 4 7.441 -4.630 -4.685 1.00 70.45 H new ATOM 0 HA CYS A 4 7.363 -3.607 -7.436 1.00 0.34 H new ATOM 0 HB2 CYS A 4 8.538 -2.728 -5.059 1.00 0.04 H new ATOM 0 HB3 CYS A 4 9.881 -3.449 -5.924 1.00 0.04 H new ATOM 55 N LEU A 5 9.093 -6.182 -6.381 1.00 35.51 N ATOM 56 CA LEU A 5 9.865 -7.341 -6.815 1.00 73.44 C ATOM 57 C LEU A 5 9.672 -8.514 -5.859 1.00 73.02 C ATOM 58 O LEU A 5 10.140 -8.484 -4.721 1.00 33.11 O ATOM 59 CB LEU A 5 11.349 -6.984 -6.909 1.00 41.10 C ATOM 60 CG LEU A 5 12.163 -7.762 -7.944 1.00 52.51 C ATOM 61 CD1 LEU A 5 12.095 -7.077 -9.300 1.00 73.14 C ATOM 62 CD2 LEU A 5 13.608 -7.904 -7.489 1.00 32.43 C ATOM 0 H LEU A 5 8.841 -6.189 -5.393 1.00 35.51 H new ATOM 0 HA LEU A 5 9.506 -7.637 -7.801 1.00 73.44 H new ATOM 0 HB2 LEU A 5 11.433 -5.921 -7.135 1.00 41.10 H new ATOM 0 HB3 LEU A 5 11.802 -7.138 -5.930 1.00 41.10 H new ATOM 0 HG LEU A 5 11.734 -8.759 -8.041 1.00 52.51 H new ATOM 0 HD11 LEU A 5 12.680 -7.644 -10.024 1.00 73.14 H new ATOM 0 HD12 LEU A 5 11.058 -7.027 -9.631 1.00 73.14 H new ATOM 0 HD13 LEU A 5 12.499 -6.068 -9.218 1.00 73.14 H new ATOM 0 HD21 LEU A 5 14.172 -8.460 -8.238 1.00 32.43 H new ATOM 0 HD22 LEU A 5 14.049 -6.915 -7.363 1.00 32.43 H new ATOM 0 HD23 LEU A 5 13.640 -8.439 -6.540 1.00 32.43 H new ATOM 74 N VAL A 6 8.981 -9.547 -6.330 1.00 71.51 N ATOM 75 CA VAL A 6 8.729 -10.732 -5.518 1.00 72.14 C ATOM 76 C VAL A 6 9.806 -11.788 -5.738 1.00 23.13 C ATOM 77 O VAL A 6 10.365 -11.902 -6.828 1.00 42.32 O ATOM 78 CB VAL A 6 7.352 -11.346 -5.834 1.00 71.10 C ATOM 79 CG1 VAL A 6 7.288 -11.796 -7.286 1.00 13.13 C ATOM 80 CG2 VAL A 6 7.058 -12.506 -4.894 1.00 42.24 C ATOM 0 H VAL A 6 8.586 -9.587 -7.269 1.00 71.51 H new ATOM 0 HA VAL A 6 8.746 -10.411 -4.476 1.00 72.14 H new ATOM 0 HB VAL A 6 6.589 -10.582 -5.682 1.00 71.10 H new ATOM 0 HG11 VAL A 6 6.308 -12.227 -7.490 1.00 13.13 H new ATOM 0 HG12 VAL A 6 7.451 -10.939 -7.940 1.00 13.13 H new ATOM 0 HG13 VAL A 6 8.059 -12.544 -7.469 1.00 13.13 H new ATOM 0 HG21 VAL A 6 6.081 -12.928 -5.131 1.00 42.24 H new ATOM 0 HG22 VAL A 6 7.823 -13.273 -5.012 1.00 42.24 H new ATOM 0 HG23 VAL A 6 7.058 -12.149 -3.864 1.00 42.24 H new ATOM 90 N MET A 7 10.092 -12.559 -4.694 1.00 24.22 N ATOM 91 CA MET A 7 11.103 -13.608 -4.773 1.00 75.12 C ATOM 92 C MET A 7 10.451 -14.985 -4.861 1.00 1.34 C ATOM 93 O MET A 7 9.548 -15.320 -4.094 1.00 73.14 O ATOM 94 CB MET A 7 12.030 -13.546 -3.558 1.00 14.03 C ATOM 95 CG MET A 7 11.302 -13.686 -2.231 1.00 12.34 C ATOM 96 SD MET A 7 12.248 -13.022 -0.846 1.00 71.34 S ATOM 97 CE MET A 7 13.878 -13.671 -1.209 1.00 13.34 C ATOM 0 H MET A 7 9.639 -12.478 -3.784 1.00 24.22 H new ATOM 0 HA MET A 7 11.690 -13.445 -5.677 1.00 75.12 H new ATOM 0 HB2 MET A 7 12.776 -14.337 -3.639 1.00 14.03 H new ATOM 0 HB3 MET A 7 12.568 -12.598 -3.570 1.00 14.03 H new ATOM 0 HG2 MET A 7 10.343 -13.171 -2.291 1.00 12.34 H new ATOM 0 HG3 MET A 7 11.088 -14.739 -2.048 1.00 12.34 H new ATOM 0 HE1 MET A 7 14.531 -13.516 -0.350 1.00 13.34 H new ATOM 0 HE2 MET A 7 13.806 -14.738 -1.422 1.00 13.34 H new ATOM 0 HE3 MET A 7 14.290 -13.155 -2.076 1.00 13.34 H new ATOM 107 N PRO A 8 10.918 -15.802 -5.816 1.00 43.11 N ATOM 108 CA PRO A 8 10.395 -17.155 -6.026 1.00 22.13 C ATOM 109 C PRO A 8 10.772 -18.104 -4.893 1.00 35.11 C ATOM 110 O PRO A 8 10.215 -19.196 -4.773 1.00 43.24 O ATOM 111 CB PRO A 8 11.059 -17.594 -7.333 1.00 41.54 C ATOM 112 CG PRO A 8 12.310 -16.788 -7.412 1.00 20.24 C ATOM 113 CD PRO A 8 11.994 -15.468 -6.765 1.00 33.00 C ATOM 0 HA PRO A 8 9.306 -17.170 -6.060 1.00 22.13 H new ATOM 0 HB2 PRO A 8 11.276 -18.662 -7.327 1.00 41.54 H new ATOM 0 HB3 PRO A 8 10.411 -17.405 -8.189 1.00 41.54 H new ATOM 0 HG2 PRO A 8 13.130 -17.289 -6.897 1.00 20.24 H new ATOM 0 HG3 PRO A 8 12.621 -16.650 -8.448 1.00 20.24 H new ATOM 0 HD2 PRO A 8 12.863 -15.051 -6.256 1.00 33.00 H new ATOM 0 HD3 PRO A 8 11.669 -14.729 -7.497 1.00 33.00 H new ATOM 121 N VAL A 9 11.719 -17.681 -4.063 1.00 3.34 N ATOM 122 CA VAL A 9 12.169 -18.492 -2.938 1.00 71.40 C ATOM 123 C VAL A 9 11.499 -18.053 -1.641 1.00 21.42 C ATOM 124 O VAL A 9 11.117 -16.895 -1.471 1.00 62.23 O ATOM 125 CB VAL A 9 13.698 -18.415 -2.765 1.00 55.24 C ATOM 126 CG1 VAL A 9 14.399 -18.706 -4.083 1.00 43.01 C ATOM 127 CG2 VAL A 9 14.104 -17.052 -2.225 1.00 53.14 C ATOM 0 H VAL A 9 12.190 -16.780 -4.148 1.00 3.34 H new ATOM 0 HA VAL A 9 11.888 -19.522 -3.159 1.00 71.40 H new ATOM 0 HB VAL A 9 14.004 -19.172 -2.043 1.00 55.24 H new ATOM 0 HG11 VAL A 9 15.478 -18.647 -3.942 1.00 43.01 H new ATOM 0 HG12 VAL A 9 14.132 -19.706 -4.424 1.00 43.01 H new ATOM 0 HG13 VAL A 9 14.090 -17.974 -4.829 1.00 43.01 H new ATOM 0 HG21 VAL A 9 15.187 -17.015 -2.109 1.00 53.14 H new ATOM 0 HG22 VAL A 9 13.787 -16.276 -2.921 1.00 53.14 H new ATOM 0 HG23 VAL A 9 13.629 -16.888 -1.258 1.00 53.14 H new ATOM 137 N PRO A 10 11.352 -18.999 -0.701 1.00 63.22 N ATOM 138 CA PRO A 10 10.729 -18.734 0.599 1.00 51.42 C ATOM 139 C PRO A 10 11.595 -17.847 1.487 1.00 64.31 C ATOM 140 O PRO A 10 12.789 -18.087 1.669 1.00 62.41 O ATOM 141 CB PRO A 10 10.583 -20.128 1.214 1.00 44.32 C ATOM 142 CG PRO A 10 11.646 -20.943 0.561 1.00 53.34 C ATOM 143 CD PRO A 10 11.784 -20.401 -0.835 1.00 40.41 C ATOM 0 HA PRO A 10 9.785 -18.198 0.497 1.00 51.42 H new ATOM 0 HB2 PRO A 10 10.714 -20.099 2.296 1.00 44.32 H new ATOM 0 HB3 PRO A 10 9.593 -20.543 1.024 1.00 44.32 H new ATOM 0 HG2 PRO A 10 12.587 -20.865 1.105 1.00 53.34 H new ATOM 0 HG3 PRO A 10 11.374 -21.998 0.545 1.00 53.34 H new ATOM 0 HD2 PRO A 10 12.811 -20.473 -1.194 1.00 40.41 H new ATOM 0 HD3 PRO A 10 11.160 -20.948 -1.542 1.00 40.41 H new ATOM 151 N PRO A 11 10.983 -16.798 2.055 1.00 51.35 N ATOM 152 CA PRO A 11 9.563 -16.501 1.845 1.00 74.53 C ATOM 153 C PRO A 11 9.273 -16.027 0.425 1.00 71.43 C ATOM 154 O PRO A 11 9.970 -15.162 -0.106 1.00 14.12 O ATOM 155 CB PRO A 11 9.281 -15.382 2.850 1.00 5.01 C ATOM 156 CG PRO A 11 10.602 -14.728 3.068 1.00 62.01 C ATOM 157 CD PRO A 11 11.630 -15.819 2.944 1.00 12.23 C ATOM 0 HA PRO A 11 8.938 -17.384 1.983 1.00 74.53 H new ATOM 0 HB2 PRO A 11 8.549 -14.675 2.460 1.00 5.01 H new ATOM 0 HB3 PRO A 11 8.877 -15.779 3.781 1.00 5.01 H new ATOM 0 HG2 PRO A 11 10.775 -13.943 2.332 1.00 62.01 H new ATOM 0 HG3 PRO A 11 10.648 -14.259 4.051 1.00 62.01 H new ATOM 0 HD2 PRO A 11 12.562 -15.446 2.520 1.00 12.23 H new ATOM 0 HD3 PRO A 11 11.872 -16.255 3.913 1.00 12.23 H new ATOM 165 N PHE A 12 8.240 -16.599 -0.186 1.00 65.30 N ATOM 166 CA PHE A 12 7.859 -16.235 -1.546 1.00 31.14 C ATOM 167 C PHE A 12 7.286 -14.822 -1.589 1.00 52.44 C ATOM 168 O PHE A 12 7.029 -14.277 -2.663 1.00 22.50 O ATOM 169 CB PHE A 12 6.834 -17.230 -2.094 1.00 63.23 C ATOM 170 CG PHE A 12 7.146 -18.660 -1.755 1.00 11.21 C ATOM 171 CD1 PHE A 12 8.244 -19.295 -2.313 1.00 14.21 C ATOM 172 CD2 PHE A 12 6.340 -19.369 -0.878 1.00 45.22 C ATOM 173 CE1 PHE A 12 8.533 -20.610 -2.002 1.00 64.24 C ATOM 174 CE2 PHE A 12 6.625 -20.684 -0.564 1.00 25.13 C ATOM 175 CZ PHE A 12 7.722 -21.306 -1.127 1.00 45.13 C ATOM 0 H PHE A 12 7.652 -17.316 0.239 1.00 65.30 H new ATOM 0 HA PHE A 12 8.753 -16.265 -2.169 1.00 31.14 H new ATOM 0 HB2 PHE A 12 5.849 -16.978 -1.701 1.00 63.23 H new ATOM 0 HB3 PHE A 12 6.781 -17.125 -3.178 1.00 63.23 H new ATOM 0 HD1 PHE A 12 8.881 -18.756 -2.999 1.00 14.21 H new ATOM 0 HD2 PHE A 12 5.480 -18.888 -0.435 1.00 45.22 H new ATOM 0 HE1 PHE A 12 9.392 -21.093 -2.443 1.00 64.24 H new ATOM 0 HE2 PHE A 12 5.990 -21.225 0.122 1.00 25.13 H new ATOM 0 HZ PHE A 12 7.945 -22.334 -0.884 1.00 45.13 H new ATOM 185 N ALA A 13 7.087 -14.233 -0.414 1.00 63.34 N ATOM 186 CA ALA A 13 6.546 -12.883 -0.318 1.00 21.43 C ATOM 187 C ALA A 13 7.395 -11.894 -1.109 1.00 12.33 C ATOM 188 O ALA A 13 8.361 -12.277 -1.769 1.00 31.41 O ATOM 189 CB ALA A 13 6.453 -12.455 1.139 1.00 20.24 C ATOM 0 H ALA A 13 7.292 -14.670 0.484 1.00 63.34 H new ATOM 0 HA ALA A 13 5.545 -12.887 -0.749 1.00 21.43 H new ATOM 0 HB1 ALA A 13 6.047 -11.445 1.196 1.00 20.24 H new ATOM 0 HB2 ALA A 13 5.799 -13.140 1.678 1.00 20.24 H new ATOM 0 HB3 ALA A 13 7.446 -12.473 1.588 1.00 20.24 H new ATOM 195 N CYS A 14 7.028 -10.618 -1.038 1.00 60.54 N ATOM 196 CA CYS A 14 7.755 -9.573 -1.749 1.00 34.03 C ATOM 197 C CYS A 14 8.939 -9.077 -0.924 1.00 33.02 C ATOM 198 O CYS A 14 8.840 -8.922 0.293 1.00 12.24 O ATOM 199 CB CYS A 14 6.821 -8.405 -2.075 1.00 21.44 C ATOM 200 SG CYS A 14 7.212 -7.555 -3.637 1.00 40.23 S ATOM 0 H CYS A 14 6.232 -10.283 -0.495 1.00 60.54 H new ATOM 0 HA CYS A 14 8.135 -9.997 -2.679 1.00 34.03 H new ATOM 0 HB2 CYS A 14 5.797 -8.775 -2.121 1.00 21.44 H new ATOM 0 HB3 CYS A 14 6.862 -7.682 -1.260 1.00 21.44 H new ATOM 205 N VAL A 15 10.059 -8.830 -1.596 1.00 13.53 N ATOM 206 CA VAL A 15 11.262 -8.350 -0.926 1.00 53.22 C ATOM 207 C VAL A 15 11.413 -6.841 -1.083 1.00 10.25 C ATOM 208 O VAL A 15 11.920 -6.160 -0.190 1.00 73.52 O ATOM 209 CB VAL A 15 12.524 -9.041 -1.476 1.00 54.22 C ATOM 210 CG1 VAL A 15 12.589 -8.908 -2.990 1.00 54.21 C ATOM 211 CG2 VAL A 15 13.772 -8.463 -0.828 1.00 5.11 C ATOM 0 H VAL A 15 10.158 -8.954 -2.604 1.00 13.53 H new ATOM 0 HA VAL A 15 11.155 -8.594 0.131 1.00 53.22 H new ATOM 0 HB VAL A 15 12.473 -10.102 -1.231 1.00 54.22 H new ATOM 0 HG11 VAL A 15 13.487 -9.402 -3.360 1.00 54.21 H new ATOM 0 HG12 VAL A 15 11.709 -9.374 -3.434 1.00 54.21 H new ATOM 0 HG13 VAL A 15 12.617 -7.853 -3.262 1.00 54.21 H new ATOM 0 HG21 VAL A 15 14.654 -8.963 -1.228 1.00 5.11 H new ATOM 0 HG22 VAL A 15 13.831 -7.396 -1.041 1.00 5.11 H new ATOM 0 HG23 VAL A 15 13.726 -8.616 0.250 1.00 5.11 H new ATOM 221 N LYS A 16 10.969 -6.322 -2.223 1.00 25.34 N ATOM 222 CA LYS A 16 11.053 -4.893 -2.497 1.00 50.22 C ATOM 223 C LYS A 16 9.666 -4.302 -2.731 1.00 44.21 C ATOM 224 O LYS A 16 8.975 -4.673 -3.680 1.00 14.53 O ATOM 225 CB LYS A 16 11.940 -4.638 -3.718 1.00 2.02 C ATOM 226 CG LYS A 16 12.392 -3.194 -3.850 1.00 42.04 C ATOM 227 CD LYS A 16 13.462 -2.848 -2.828 1.00 32.40 C ATOM 228 CE LYS A 16 14.845 -3.262 -3.307 1.00 31.44 C ATOM 229 NZ LYS A 16 15.895 -2.964 -2.294 1.00 12.43 N ATOM 0 H LYS A 16 10.547 -6.871 -2.972 1.00 25.34 H new ATOM 0 HA LYS A 16 11.494 -4.407 -1.627 1.00 50.22 H new ATOM 0 HB2 LYS A 16 12.818 -5.281 -3.659 1.00 2.02 H new ATOM 0 HB3 LYS A 16 11.396 -4.923 -4.618 1.00 2.02 H new ATOM 0 HG2 LYS A 16 12.779 -3.023 -4.855 1.00 42.04 H new ATOM 0 HG3 LYS A 16 11.537 -2.531 -3.721 1.00 42.04 H new ATOM 0 HD2 LYS A 16 13.449 -1.775 -2.635 1.00 32.40 H new ATOM 0 HD3 LYS A 16 13.239 -3.345 -1.884 1.00 32.40 H new ATOM 0 HE2 LYS A 16 14.848 -4.329 -3.530 1.00 31.44 H new ATOM 0 HE3 LYS A 16 15.078 -2.742 -4.236 1.00 31.44 H new ATOM 0 HZ1 LYS A 16 16.823 -3.261 -2.658 1.00 12.43 H new ATOM 0 HZ2 LYS A 16 15.910 -1.942 -2.100 1.00 12.43 H new ATOM 0 HZ3 LYS A 16 15.687 -3.480 -1.416 1.00 12.43 H new ATOM 243 N PHE A 17 9.267 -3.380 -1.862 1.00 12.34 N ATOM 244 CA PHE A 17 7.963 -2.737 -1.974 1.00 53.12 C ATOM 245 C PHE A 17 8.077 -1.397 -2.695 1.00 42.01 C ATOM 246 O PHE A 17 8.928 -0.571 -2.363 1.00 10.10 O ATOM 247 CB PHE A 17 7.350 -2.532 -0.587 1.00 41.11 C ATOM 248 CG PHE A 17 6.654 -3.751 -0.053 1.00 50.01 C ATOM 249 CD1 PHE A 17 5.493 -4.219 -0.648 1.00 2.52 C ATOM 250 CD2 PHE A 17 7.160 -4.429 1.044 1.00 22.11 C ATOM 251 CE1 PHE A 17 4.850 -5.340 -0.159 1.00 63.32 C ATOM 252 CE2 PHE A 17 6.522 -5.552 1.537 1.00 51.42 C ATOM 253 CZ PHE A 17 5.365 -6.007 0.935 1.00 31.03 C ATOM 0 H PHE A 17 9.828 -3.061 -1.072 1.00 12.34 H new ATOM 0 HA PHE A 17 7.314 -3.390 -2.558 1.00 53.12 H new ATOM 0 HB2 PHE A 17 8.136 -2.238 0.109 1.00 41.11 H new ATOM 0 HB3 PHE A 17 6.639 -1.707 -0.631 1.00 41.11 H new ATOM 0 HD1 PHE A 17 5.086 -3.701 -1.504 1.00 2.52 H new ATOM 0 HD2 PHE A 17 8.063 -4.076 1.520 1.00 22.11 H new ATOM 0 HE1 PHE A 17 3.946 -5.694 -0.632 1.00 63.32 H new ATOM 0 HE2 PHE A 17 6.928 -6.073 2.392 1.00 51.42 H new ATOM 0 HZ PHE A 17 4.864 -6.883 1.319 1.00 31.03 H new ATOM 263 N CYS A 18 7.215 -1.189 -3.684 1.00 52.53 N ATOM 264 CA CYS A 18 7.218 0.049 -4.454 1.00 40.42 C ATOM 265 C CYS A 18 6.334 1.103 -3.793 1.00 41.34 C ATOM 266 O CYS A 18 5.196 0.825 -3.415 1.00 41.41 O ATOM 267 CB CYS A 18 6.737 -0.213 -5.883 1.00 0.43 C ATOM 268 SG CYS A 18 7.977 0.158 -7.165 1.00 23.24 S ATOM 0 H CYS A 18 6.505 -1.862 -3.971 1.00 52.53 H new ATOM 0 HA CYS A 18 8.240 0.425 -4.485 1.00 40.42 H new ATOM 0 HB2 CYS A 18 6.442 -1.259 -5.970 1.00 0.43 H new ATOM 0 HB3 CYS A 18 5.846 0.386 -6.071 1.00 0.43 H new ATOM 273 N SER A 19 6.866 2.314 -3.658 1.00 63.22 N ATOM 274 CA SER A 19 6.128 3.409 -3.040 1.00 72.22 C ATOM 275 C SER A 19 5.002 3.888 -3.952 1.00 22.20 C ATOM 276 O SER A 19 5.240 4.284 -5.092 1.00 33.40 O ATOM 277 CB SER A 19 7.070 4.571 -2.720 1.00 71.04 C ATOM 278 OG SER A 19 7.763 4.999 -3.880 1.00 10.42 O ATOM 0 H SER A 19 7.806 2.561 -3.969 1.00 63.22 H new ATOM 0 HA SER A 19 5.689 3.041 -2.113 1.00 72.22 H new ATOM 0 HB2 SER A 19 6.500 5.402 -2.306 1.00 71.04 H new ATOM 0 HB3 SER A 19 7.786 4.264 -1.957 1.00 71.04 H new ATOM 0 HG SER A 19 7.209 4.835 -4.671 1.00 10.42 H new TER 284 SER A 19