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+ -102:sc= 0.0122 (180deg=0) USER MOD Single : A 7 MET CE :methyl 148:sc= -3.44 (180deg=-4.04!) 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 1.251 0.946 -0.880 1.00 64.10 N ATOM 2 CA ALA A 1 2.482 0.397 -1.436 1.00 31.53 C ATOM 3 C ALA A 1 2.209 -0.890 -2.207 1.00 63.40 C ATOM 4 O ALA A 1 1.368 -1.697 -1.810 1.00 51.31 O ATOM 5 CB ALA A 1 3.495 0.146 -0.329 1.00 2.13 C ATOM 0 H1 ALA A 1 0.928 1.740 -1.469 1.00 64.10 H new ATOM 0 H2 ALA A 1 0.519 0.208 -0.862 1.00 64.10 H new ATOM 0 H3 ALA A 1 1.427 1.282 0.088 1.00 64.10 H new ATOM 0 HA ALA A 1 2.895 1.127 -2.132 1.00 31.53 H new ATOM 0 HB1 ALA A 1 4.409 -0.264 -0.758 1.00 2.13 H new ATOM 0 HB2 ALA A 1 3.721 1.085 0.177 1.00 2.13 H new ATOM 0 HB3 ALA A 1 3.082 -0.563 0.389 1.00 2.13 H new ATOM 11 N ARG A 2 2.925 -1.076 -3.311 1.00 64.01 N ATOM 12 CA ARG A 2 2.759 -2.264 -4.139 1.00 33.50 C ATOM 13 C ARG A 2 4.084 -3.003 -4.303 1.00 50.22 C ATOM 14 O ARG A 2 5.154 -2.394 -4.270 1.00 62.54 O ATOM 15 CB ARG A 2 2.202 -1.882 -5.512 1.00 3.14 C ATOM 16 CG ARG A 2 0.962 -1.006 -5.443 1.00 74.54 C ATOM 17 CD ARG A 2 -0.258 -1.801 -5.003 1.00 24.41 C ATOM 18 NE ARG A 2 -0.865 -2.532 -6.112 1.00 51.52 N ATOM 19 CZ ARG A 2 -1.866 -3.393 -5.965 1.00 4.21 C ATOM 20 NH1 ARG A 2 -2.369 -3.630 -4.761 1.00 63.14 N ATOM 21 NH2 ARG A 2 -2.365 -4.018 -7.023 1.00 73.41 N ATOM 0 H ARG A 2 3.626 -0.419 -3.653 1.00 64.01 H new ATOM 0 HA ARG A 2 2.053 -2.927 -3.640 1.00 33.50 H new ATOM 0 HB2 ARG A 2 2.975 -1.360 -6.076 1.00 3.14 H new ATOM 0 HB3 ARG A 2 1.964 -2.791 -6.064 1.00 3.14 H new ATOM 0 HG2 ARG A 2 1.133 -0.185 -4.747 1.00 74.54 H new ATOM 0 HG3 ARG A 2 0.775 -0.561 -6.420 1.00 74.54 H new ATOM 0 HD2 ARG A 2 0.030 -2.503 -4.221 1.00 24.41 H new ATOM 0 HD3 ARG A 2 -0.994 -1.124 -4.569 1.00 24.41 H new ATOM 0 HE ARG A 2 -0.500 -2.373 -7.051 1.00 51.52 H new ATOM 0 HH11 ARG A 2 -1.987 -3.151 -3.945 1.00 63.14 H new ATOM 0 HH12 ARG A 2 -3.138 -4.291 -4.651 1.00 63.14 H new ATOM 0 HH21 ARG A 2 -1.980 -3.838 -7.950 1.00 73.41 H new ATOM 0 HH22 ARG A 2 -3.134 -4.679 -6.909 1.00 73.41 H new ATOM 35 N CYS A 3 4.005 -4.317 -4.480 1.00 30.55 N ATOM 36 CA CYS A 3 5.197 -5.140 -4.648 1.00 11.11 C ATOM 37 C CYS A 3 5.962 -4.737 -5.905 1.00 63.52 C ATOM 38 O CYS A 3 5.385 -4.623 -6.987 1.00 62.20 O ATOM 39 CB CYS A 3 4.815 -6.620 -4.722 1.00 13.51 C ATOM 40 SG CYS A 3 6.234 -7.745 -4.918 1.00 74.02 S ATOM 0 H CYS A 3 3.127 -4.836 -4.511 1.00 30.55 H new ATOM 0 HA CYS A 3 5.843 -4.982 -3.784 1.00 11.11 H new ATOM 0 HB2 CYS A 3 4.273 -6.890 -3.816 1.00 13.51 H new ATOM 0 HB3 CYS A 3 4.131 -6.766 -5.558 1.00 13.51 H new ATOM 45 N CYS A 4 7.265 -4.524 -5.755 1.00 42.00 N ATOM 46 CA CYS A 4 8.111 -4.134 -6.877 1.00 20.24 C ATOM 47 C CYS A 4 8.881 -5.335 -7.420 1.00 54.54 C ATOM 48 O CYS A 4 9.107 -5.446 -8.626 1.00 23.40 O ATOM 49 CB CYS A 4 9.089 -3.039 -6.448 1.00 44.21 C ATOM 50 SG CYS A 4 9.363 -1.752 -7.708 1.00 64.13 S ATOM 0 H CYS A 4 7.758 -4.615 -4.867 1.00 42.00 H new ATOM 0 HA CYS A 4 7.468 -3.748 -7.668 1.00 20.24 H new ATOM 0 HB2 CYS A 4 8.715 -2.568 -5.539 1.00 44.21 H new ATOM 0 HB3 CYS A 4 10.046 -3.498 -6.199 1.00 44.21 H new ATOM 55 N LEU A 5 9.279 -6.230 -6.524 1.00 5.22 N ATOM 56 CA LEU A 5 10.024 -7.423 -6.913 1.00 15.14 C ATOM 57 C LEU A 5 9.789 -8.558 -5.921 1.00 75.25 C ATOM 58 O LEU A 5 10.243 -8.503 -4.779 1.00 23.12 O ATOM 59 CB LEU A 5 11.518 -7.109 -7.002 1.00 21.54 C ATOM 60 CG LEU A 5 12.401 -8.211 -7.590 1.00 10.42 C ATOM 61 CD1 LEU A 5 12.914 -7.807 -8.963 1.00 51.24 C ATOM 62 CD2 LEU A 5 13.561 -8.520 -6.655 1.00 61.41 C ATOM 0 H LEU A 5 9.099 -6.153 -5.523 1.00 5.22 H new ATOM 0 HA LEU A 5 9.668 -7.741 -7.893 1.00 15.14 H new ATOM 0 HB2 LEU A 5 11.645 -6.209 -7.604 1.00 21.54 H new ATOM 0 HB3 LEU A 5 11.880 -6.876 -6.001 1.00 21.54 H new ATOM 0 HG LEU A 5 11.799 -9.113 -7.700 1.00 10.42 H new ATOM 0 HD11 LEU A 5 13.540 -8.603 -9.366 1.00 51.24 H new ATOM 0 HD12 LEU A 5 12.070 -7.636 -9.631 1.00 51.24 H new ATOM 0 HD13 LEU A 5 13.500 -6.892 -8.878 1.00 51.24 H new ATOM 0 HD21 LEU A 5 14.179 -9.306 -7.089 1.00 61.41 H new ATOM 0 HD22 LEU A 5 14.163 -7.622 -6.513 1.00 61.41 H new ATOM 0 HD23 LEU A 5 13.173 -8.853 -5.692 1.00 61.41 H new ATOM 74 N VAL A 6 9.077 -9.589 -6.368 1.00 12.45 N ATOM 75 CA VAL A 6 8.784 -10.739 -5.521 1.00 62.22 C ATOM 76 C VAL A 6 9.760 -11.880 -5.788 1.00 12.11 C ATOM 77 O VAL A 6 10.237 -12.052 -6.909 1.00 22.30 O ATOM 78 CB VAL A 6 7.346 -11.246 -5.741 1.00 24.14 C ATOM 79 CG1 VAL A 6 7.149 -11.685 -7.184 1.00 1.24 C ATOM 80 CG2 VAL A 6 7.031 -12.383 -4.781 1.00 34.40 C ATOM 0 H VAL A 6 8.693 -9.651 -7.311 1.00 12.45 H new ATOM 0 HA VAL A 6 8.890 -10.407 -4.488 1.00 62.22 H new ATOM 0 HB VAL A 6 6.655 -10.428 -5.539 1.00 24.14 H new ATOM 0 HG11 VAL A 6 6.127 -12.040 -7.320 1.00 1.24 H new ATOM 0 HG12 VAL A 6 7.332 -10.841 -7.849 1.00 1.24 H new ATOM 0 HG13 VAL A 6 7.847 -12.489 -7.418 1.00 1.24 H new ATOM 0 HG21 VAL A 6 6.011 -12.730 -4.950 1.00 34.40 H new ATOM 0 HG22 VAL A 6 7.726 -13.205 -4.950 1.00 34.40 H new ATOM 0 HG23 VAL A 6 7.129 -12.030 -3.754 1.00 34.40 H new ATOM 90 N MET A 7 10.051 -12.657 -4.750 1.00 3.22 N ATOM 91 CA MET A 7 10.969 -13.783 -4.873 1.00 23.23 C ATOM 92 C MET A 7 10.208 -15.105 -4.896 1.00 41.25 C ATOM 93 O MET A 7 9.340 -15.364 -4.063 1.00 54.41 O ATOM 94 CB MET A 7 11.972 -13.780 -3.717 1.00 43.45 C ATOM 95 CG MET A 7 11.320 -13.836 -2.346 1.00 33.42 C ATOM 96 SD MET A 7 12.438 -13.334 -1.023 1.00 54.04 S ATOM 97 CE MET A 7 13.781 -14.496 -1.255 1.00 75.24 C ATOM 0 H MET A 7 9.665 -12.528 -3.815 1.00 3.22 H new ATOM 0 HA MET A 7 11.509 -13.678 -5.814 1.00 23.23 H new ATOM 0 HB2 MET A 7 12.642 -14.633 -3.826 1.00 43.45 H new ATOM 0 HB3 MET A 7 12.586 -12.882 -3.782 1.00 43.45 H new ATOM 0 HG2 MET A 7 10.442 -13.190 -2.339 1.00 33.42 H new ATOM 0 HG3 MET A 7 10.971 -14.851 -2.155 1.00 33.42 H new ATOM 0 HE1 MET A 7 14.722 -14.027 -0.968 1.00 75.24 H new ATOM 0 HE2 MET A 7 13.611 -15.377 -0.636 1.00 75.24 H new ATOM 0 HE3 MET A 7 13.828 -14.793 -2.303 1.00 75.24 H new ATOM 107 N PRO A 8 10.539 -15.962 -5.873 1.00 64.24 N ATOM 108 CA PRO A 8 9.899 -17.271 -6.029 1.00 34.44 C ATOM 109 C PRO A 8 10.282 -18.240 -4.915 1.00 14.13 C ATOM 110 O PRO A 8 9.683 -19.306 -4.773 1.00 22.43 O ATOM 111 CB PRO A 8 10.429 -17.769 -7.375 1.00 43.35 C ATOM 112 CG PRO A 8 11.730 -17.065 -7.553 1.00 41.44 C ATOM 113 CD PRO A 8 11.566 -15.720 -6.901 1.00 55.44 C ATOM 0 HA PRO A 8 8.812 -17.200 -5.984 1.00 34.44 H new ATOM 0 HB2 PRO A 8 10.561 -18.851 -7.373 1.00 43.35 H new ATOM 0 HB3 PRO A 8 9.738 -17.534 -8.184 1.00 43.35 H new ATOM 0 HG2 PRO A 8 12.543 -17.626 -7.092 1.00 41.44 H new ATOM 0 HG3 PRO A 8 11.975 -16.959 -8.610 1.00 41.44 H new ATOM 0 HD2 PRO A 8 12.500 -15.370 -6.461 1.00 55.44 H new ATOM 0 HD3 PRO A 8 11.247 -14.963 -7.617 1.00 55.44 H new ATOM 121 N VAL A 9 11.282 -17.862 -4.126 1.00 5.30 N ATOM 122 CA VAL A 9 11.744 -18.696 -3.023 1.00 62.33 C ATOM 123 C VAL A 9 11.223 -18.179 -1.687 1.00 62.21 C ATOM 124 O VAL A 9 10.968 -16.988 -1.511 1.00 42.30 O ATOM 125 CB VAL A 9 13.282 -18.759 -2.973 1.00 4.25 C ATOM 126 CG1 VAL A 9 13.846 -19.147 -4.331 1.00 3.01 C ATOM 127 CG2 VAL A 9 13.854 -17.427 -2.509 1.00 63.44 C ATOM 0 H VAL A 9 11.788 -16.983 -4.230 1.00 5.30 H new ATOM 0 HA VAL A 9 11.353 -19.698 -3.198 1.00 62.33 H new ATOM 0 HB VAL A 9 13.574 -19.525 -2.254 1.00 4.25 H new ATOM 0 HG11 VAL A 9 14.934 -19.186 -4.275 1.00 3.01 H new ATOM 0 HG12 VAL A 9 13.462 -20.126 -4.618 1.00 3.01 H new ATOM 0 HG13 VAL A 9 13.547 -18.408 -5.074 1.00 3.01 H new ATOM 0 HG21 VAL A 9 14.942 -17.489 -2.479 1.00 63.44 H new ATOM 0 HG22 VAL A 9 13.554 -16.641 -3.202 1.00 63.44 H new ATOM 0 HG23 VAL A 9 13.476 -17.196 -1.513 1.00 63.44 H new ATOM 137 N PRO A 10 11.061 -19.095 -0.721 1.00 32.31 N ATOM 138 CA PRO A 10 10.570 -18.755 0.618 1.00 74.32 C ATOM 139 C PRO A 10 11.584 -17.947 1.419 1.00 12.44 C ATOM 140 O PRO A 10 12.760 -18.298 1.512 1.00 20.24 O ATOM 141 CB PRO A 10 10.340 -20.121 1.269 1.00 22.50 C ATOM 142 CG PRO A 10 11.265 -21.043 0.552 1.00 63.12 C ATOM 143 CD PRO A 10 11.345 -20.533 -0.861 1.00 31.44 C ATOM 0 HA PRO A 10 9.677 -18.131 0.578 1.00 74.32 H new ATOM 0 HB2 PRO A 10 10.558 -20.093 2.337 1.00 22.50 H new ATOM 0 HB3 PRO A 10 9.303 -20.440 1.164 1.00 22.50 H new ATOM 0 HG2 PRO A 10 12.249 -21.051 1.020 1.00 63.12 H new ATOM 0 HG3 PRO A 10 10.892 -22.067 0.577 1.00 63.12 H new ATOM 0 HD2 PRO A 10 12.329 -20.708 -1.296 1.00 31.44 H new ATOM 0 HD3 PRO A 10 10.618 -21.025 -1.508 1.00 31.44 H new ATOM 151 N PRO A 11 11.120 -16.837 2.013 1.00 4.15 N ATOM 152 CA PRO A 11 9.722 -16.408 1.909 1.00 25.13 C ATOM 153 C PRO A 11 9.368 -15.924 0.508 1.00 55.14 C ATOM 154 O PRO A 11 10.097 -15.132 -0.090 1.00 13.34 O ATOM 155 CB PRO A 11 9.629 -15.256 2.913 1.00 42.14 C ATOM 156 CG PRO A 11 11.019 -14.729 3.015 1.00 20.41 C ATOM 157 CD PRO A 11 11.926 -15.915 2.832 1.00 34.01 C ATOM 0 HA PRO A 11 9.028 -17.224 2.111 1.00 25.13 H new ATOM 0 HB2 PRO A 11 8.938 -14.486 2.569 1.00 42.14 H new ATOM 0 HB3 PRO A 11 9.265 -15.602 3.880 1.00 42.14 H new ATOM 0 HG2 PRO A 11 11.207 -13.973 2.253 1.00 20.41 H new ATOM 0 HG3 PRO A 11 11.187 -14.255 3.982 1.00 20.41 H new ATOM 0 HD2 PRO A 11 12.853 -15.638 2.331 1.00 34.01 H new ATOM 0 HD3 PRO A 11 12.201 -16.362 3.787 1.00 34.01 H new ATOM 165 N PHE A 12 8.243 -16.405 -0.012 1.00 40.44 N ATOM 166 CA PHE A 12 7.792 -16.021 -1.345 1.00 14.22 C ATOM 167 C PHE A 12 7.315 -14.571 -1.361 1.00 63.22 C ATOM 168 O PHE A 12 6.969 -14.032 -2.412 1.00 24.20 O ATOM 169 CB PHE A 12 6.665 -16.945 -1.811 1.00 33.04 C ATOM 170 CG PHE A 12 7.005 -18.404 -1.708 1.00 21.31 C ATOM 171 CD1 PHE A 12 7.621 -19.061 -2.761 1.00 74.41 C ATOM 172 CD2 PHE A 12 6.710 -19.119 -0.558 1.00 3.20 C ATOM 173 CE1 PHE A 12 7.934 -20.404 -2.669 1.00 61.34 C ATOM 174 CE2 PHE A 12 7.022 -20.462 -0.460 1.00 51.13 C ATOM 175 CZ PHE A 12 7.636 -21.105 -1.517 1.00 74.12 C ATOM 0 H PHE A 12 7.627 -17.061 0.469 1.00 40.44 H new ATOM 0 HA PHE A 12 8.636 -16.115 -2.028 1.00 14.22 H new ATOM 0 HB2 PHE A 12 5.773 -16.745 -1.217 1.00 33.04 H new ATOM 0 HB3 PHE A 12 6.418 -16.710 -2.846 1.00 33.04 H new ATOM 0 HD1 PHE A 12 7.859 -18.518 -3.663 1.00 74.41 H new ATOM 0 HD2 PHE A 12 6.231 -18.621 0.272 1.00 3.20 H new ATOM 0 HE1 PHE A 12 8.412 -20.905 -3.498 1.00 61.34 H new ATOM 0 HE2 PHE A 12 6.786 -21.008 0.442 1.00 51.13 H new ATOM 0 HZ PHE A 12 7.883 -22.154 -1.443 1.00 74.12 H new ATOM 185 N ALA A 13 7.300 -13.947 -0.188 1.00 50.53 N ATOM 186 CA ALA A 13 6.868 -12.560 -0.067 1.00 11.30 C ATOM 187 C ALA A 13 7.668 -11.652 -0.995 1.00 71.34 C ATOM 188 O ALA A 13 8.530 -12.116 -1.742 1.00 42.01 O ATOM 189 CB ALA A 13 6.998 -12.090 1.374 1.00 25.44 C ATOM 0 H ALA A 13 7.582 -14.380 0.692 1.00 50.53 H new ATOM 0 HA ALA A 13 5.820 -12.506 -0.363 1.00 11.30 H new ATOM 0 HB1 ALA A 13 6.672 -11.053 1.449 1.00 25.44 H new ATOM 0 HB2 ALA A 13 6.377 -12.713 2.017 1.00 25.44 H new ATOM 0 HB3 ALA A 13 8.039 -12.167 1.689 1.00 25.44 H new ATOM 195 N CYS A 14 7.376 -10.357 -0.945 1.00 4.25 N ATOM 196 CA CYS A 14 8.067 -9.384 -1.782 1.00 4.44 C ATOM 197 C CYS A 14 9.369 -8.930 -1.127 1.00 12.43 C ATOM 198 O CYS A 14 9.459 -8.830 0.097 1.00 0.10 O ATOM 199 CB CYS A 14 7.167 -8.175 -2.044 1.00 51.20 C ATOM 200 SG CYS A 14 7.676 -7.164 -3.472 1.00 21.43 S ATOM 0 H CYS A 14 6.665 -9.957 -0.333 1.00 4.25 H new ATOM 0 HA CYS A 14 8.306 -9.863 -2.731 1.00 4.44 H new ATOM 0 HB2 CYS A 14 6.147 -8.523 -2.204 1.00 51.20 H new ATOM 0 HB3 CYS A 14 7.153 -7.546 -1.154 1.00 51.20 H new ATOM 205 N VAL A 15 10.375 -8.655 -1.951 1.00 21.23 N ATOM 206 CA VAL A 15 11.671 -8.210 -1.453 1.00 23.41 C ATOM 207 C VAL A 15 11.763 -6.689 -1.442 1.00 43.45 C ATOM 208 O VAL A 15 12.229 -6.090 -0.473 1.00 23.13 O ATOM 209 CB VAL A 15 12.824 -8.778 -2.303 1.00 13.50 C ATOM 210 CG1 VAL A 15 14.167 -8.450 -1.669 1.00 12.33 C ATOM 211 CG2 VAL A 15 12.663 -10.279 -2.484 1.00 33.31 C ATOM 0 H VAL A 15 10.317 -8.733 -2.966 1.00 21.23 H new ATOM 0 HA VAL A 15 11.763 -8.583 -0.433 1.00 23.41 H new ATOM 0 HB VAL A 15 12.791 -8.311 -3.287 1.00 13.50 H new ATOM 0 HG11 VAL A 15 14.969 -8.859 -2.283 1.00 12.33 H new ATOM 0 HG12 VAL A 15 14.281 -7.368 -1.597 1.00 12.33 H new ATOM 0 HG13 VAL A 15 14.215 -8.887 -0.672 1.00 12.33 H new ATOM 0 HG21 VAL A 15 13.486 -10.663 -3.087 1.00 33.31 H new ATOM 0 HG22 VAL A 15 12.669 -10.766 -1.509 1.00 33.31 H new ATOM 0 HG23 VAL A 15 11.718 -10.486 -2.986 1.00 33.31 H new ATOM 221 N LYS A 16 11.315 -6.067 -2.528 1.00 2.11 N ATOM 222 CA LYS A 16 11.344 -4.614 -2.645 1.00 4.11 C ATOM 223 C LYS A 16 9.956 -4.065 -2.958 1.00 61.34 C ATOM 224 O LYS A 16 9.327 -4.464 -3.939 1.00 42.41 O ATOM 225 CB LYS A 16 12.330 -4.189 -3.735 1.00 65.14 C ATOM 226 CG LYS A 16 12.421 -2.684 -3.921 1.00 71.30 C ATOM 227 CD LYS A 16 13.251 -2.036 -2.826 1.00 21.32 C ATOM 228 CE LYS A 16 12.374 -1.503 -1.703 1.00 41.24 C ATOM 229 NZ LYS A 16 12.987 -0.322 -1.034 1.00 52.13 N ATOM 0 H LYS A 16 10.927 -6.547 -3.340 1.00 2.11 H new ATOM 0 HA LYS A 16 11.670 -4.204 -1.689 1.00 4.11 H new ATOM 0 HB2 LYS A 16 13.319 -4.577 -3.490 1.00 65.14 H new ATOM 0 HB3 LYS A 16 12.034 -4.646 -4.679 1.00 65.14 H new ATOM 0 HG2 LYS A 16 12.863 -2.463 -4.893 1.00 71.30 H new ATOM 0 HG3 LYS A 16 11.419 -2.255 -3.921 1.00 71.30 H new ATOM 0 HD2 LYS A 16 13.956 -2.763 -2.424 1.00 21.32 H new ATOM 0 HD3 LYS A 16 13.839 -1.221 -3.248 1.00 21.32 H new ATOM 0 HE2 LYS A 16 11.398 -1.228 -2.104 1.00 41.24 H new ATOM 0 HE3 LYS A 16 12.206 -2.290 -0.968 1.00 41.24 H new ATOM 0 HZ1 LYS A 16 12.359 0.012 -0.275 1.00 52.13 H new ATOM 0 HZ2 LYS A 16 13.907 -0.591 -0.630 1.00 52.13 H new ATOM 0 HZ3 LYS A 16 13.124 0.439 -1.730 1.00 52.13 H new ATOM 243 N PHE A 17 9.484 -3.148 -2.120 1.00 60.34 N ATOM 244 CA PHE A 17 8.170 -2.545 -2.309 1.00 0.52 C ATOM 245 C PHE A 17 8.290 -1.177 -2.976 1.00 23.43 C ATOM 246 O PHE A 17 9.098 -0.343 -2.566 1.00 41.05 O ATOM 247 CB PHE A 17 7.451 -2.408 -0.965 1.00 52.33 C ATOM 248 CG PHE A 17 6.650 -3.621 -0.588 1.00 10.03 C ATOM 249 CD1 PHE A 17 5.437 -3.886 -1.203 1.00 10.32 C ATOM 250 CD2 PHE A 17 7.110 -4.496 0.383 1.00 70.53 C ATOM 251 CE1 PHE A 17 4.698 -5.002 -0.858 1.00 13.40 C ATOM 252 CE2 PHE A 17 6.375 -5.614 0.731 1.00 24.03 C ATOM 253 CZ PHE A 17 5.167 -5.866 0.111 1.00 22.22 C ATOM 0 H PHE A 17 9.992 -2.806 -1.304 1.00 60.34 H new ATOM 0 HA PHE A 17 7.588 -3.197 -2.960 1.00 0.52 H new ATOM 0 HB2 PHE A 17 8.188 -2.212 -0.186 1.00 52.33 H new ATOM 0 HB3 PHE A 17 6.789 -1.543 -1.002 1.00 52.33 H new ATOM 0 HD1 PHE A 17 5.065 -3.213 -1.961 1.00 10.32 H new ATOM 0 HD2 PHE A 17 8.053 -4.303 0.873 1.00 70.53 H new ATOM 0 HE1 PHE A 17 3.755 -5.198 -1.346 1.00 13.40 H new ATOM 0 HE2 PHE A 17 6.745 -6.290 1.487 1.00 24.03 H new ATOM 0 HZ PHE A 17 4.590 -6.737 0.384 1.00 22.22 H new ATOM 263 N CYS A 18 7.481 -0.955 -4.006 1.00 61.21 N ATOM 264 CA CYS A 18 7.496 0.309 -4.732 1.00 12.11 C ATOM 265 C CYS A 18 6.550 1.318 -4.086 1.00 64.02 C ATOM 266 O CYS A 18 5.412 0.991 -3.751 1.00 51.22 O ATOM 267 CB CYS A 18 7.101 0.087 -6.193 1.00 63.23 C ATOM 268 SG CYS A 18 8.511 0.045 -7.346 1.00 24.41 S ATOM 0 H CYS A 18 6.806 -1.635 -4.357 1.00 61.21 H new ATOM 0 HA CYS A 18 8.509 0.710 -4.693 1.00 12.11 H new ATOM 0 HB2 CYS A 18 6.553 -0.852 -6.271 1.00 63.23 H new ATOM 0 HB3 CYS A 18 6.419 0.881 -6.499 1.00 63.23 H new ATOM 273 N SER A 19 7.031 2.545 -3.915 1.00 51.41 N ATOM 274 CA SER A 19 6.231 3.602 -3.307 1.00 34.44 C ATOM 275 C SER A 19 5.611 4.498 -4.375 1.00 23.22 C ATOM 276 O SER A 19 4.651 5.221 -4.112 1.00 64.43 O ATOM 277 CB SER A 19 7.090 4.439 -2.358 1.00 10.24 C ATOM 278 OG SER A 19 7.274 3.778 -1.118 1.00 60.51 O ATOM 0 H SER A 19 7.971 2.832 -4.189 1.00 51.41 H new ATOM 0 HA SER A 19 5.427 3.134 -2.740 1.00 34.44 H new ATOM 0 HB2 SER A 19 8.059 4.634 -2.817 1.00 10.24 H new ATOM 0 HB3 SER A 19 6.616 5.406 -2.191 1.00 10.24 H new ATOM 0 HG SER A 19 7.828 4.333 -0.530 1.00 60.51 H new TER 284 SER A 19