USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 CYS N :NH3+ -111:sc= -0.0471 (180deg=-1.03) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 141:sc= 0.44 USER MOD Single : A 12 GLN : amide:sc= -0.386 K(o=-0.39,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0566 X(o=-0.057,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.975 2.486 0.550 1.00 14.43 N ATOM 2 CA CYS A 1 -0.131 1.316 0.346 1.00 72.44 C ATOM 3 C CYS A 1 0.783 1.508 -0.861 1.00 10.50 C ATOM 4 O CYS A 1 0.589 0.912 -1.920 1.00 73.32 O ATOM 5 CB CYS A 1 -0.993 0.067 0.151 1.00 35.25 C ATOM 6 SG CYS A 1 -1.488 -0.744 1.706 1.00 71.31 S ATOM 0 H1 CYS A 1 -0.684 2.976 1.420 1.00 14.43 H new ATOM 0 H2 CYS A 1 -0.877 3.130 -0.260 1.00 14.43 H new ATOM 0 H3 CYS A 1 -1.967 2.187 0.636 1.00 14.43 H new ATOM 0 HA CYS A 1 0.489 1.188 1.233 1.00 72.44 H new ATOM 0 HB2 CYS A 1 -1.890 0.340 -0.405 1.00 35.25 H new ATOM 0 HB3 CYS A 1 -0.444 -0.649 -0.461 1.00 35.25 H new ATOM 11 N PRO A 2 1.805 2.362 -0.698 1.00 71.04 N ATOM 12 CA PRO A 2 2.770 2.653 -1.763 1.00 21.04 C ATOM 13 C PRO A 2 3.680 1.466 -2.060 1.00 4.40 C ATOM 14 O PRO A 2 4.790 1.376 -1.535 1.00 1.25 O ATOM 15 CB PRO A 2 3.582 3.821 -1.196 1.00 34.41 C ATOM 16 CG PRO A 2 3.464 3.682 0.283 1.00 74.43 C ATOM 17 CD PRO A 2 2.097 3.108 0.537 1.00 50.21 C ATOM 0 HA PRO A 2 2.278 2.878 -2.709 1.00 21.04 H new ATOM 0 HB2 PRO A 2 4.623 3.772 -1.516 1.00 34.41 H new ATOM 0 HB3 PRO A 2 3.188 4.779 -1.536 1.00 34.41 H new ATOM 0 HG2 PRO A 2 4.242 3.027 0.677 1.00 74.43 H new ATOM 0 HG3 PRO A 2 3.580 4.647 0.776 1.00 74.43 H new ATOM 0 HD2 PRO A 2 2.091 2.457 1.411 1.00 50.21 H new ATOM 0 HD3 PRO A 2 1.360 3.890 0.718 1.00 50.21 H new ATOM 25 N ASP A 3 3.204 0.559 -2.905 1.00 64.13 N ATOM 26 CA ASP A 3 3.977 -0.622 -3.274 1.00 34.11 C ATOM 27 C ASP A 3 4.349 -0.588 -4.753 1.00 5.33 C ATOM 28 O ASP A 3 3.798 -1.320 -5.574 1.00 71.23 O ATOM 29 CB ASP A 3 3.184 -1.893 -2.964 1.00 50.03 C ATOM 30 CG ASP A 3 4.082 -3.085 -2.699 1.00 20.14 C ATOM 31 OD1 ASP A 3 5.319 -2.910 -2.703 1.00 53.54 O ATOM 32 OD2 ASP A 3 3.548 -4.193 -2.485 1.00 63.51 O ATOM 0 H ASP A 3 2.287 0.618 -3.348 1.00 64.13 H new ATOM 0 HA ASP A 3 4.895 -0.623 -2.687 1.00 34.11 H new ATOM 0 HB2 ASP A 3 2.550 -1.719 -2.095 1.00 50.03 H new ATOM 0 HB3 ASP A 3 2.523 -2.119 -3.801 1.00 50.03 H new ATOM 37 N PRO A 4 5.307 0.284 -5.102 1.00 25.23 N ATOM 38 CA PRO A 4 5.775 0.435 -6.483 1.00 1.02 C ATOM 39 C PRO A 4 6.566 -0.777 -6.963 1.00 40.00 C ATOM 40 O PRO A 4 6.521 -1.133 -8.141 1.00 23.24 O ATOM 41 CB PRO A 4 6.676 1.671 -6.419 1.00 24.43 C ATOM 42 CG PRO A 4 7.140 1.728 -5.004 1.00 45.13 C ATOM 43 CD PRO A 4 6.008 1.188 -4.175 1.00 4.22 C ATOM 0 HA PRO A 4 4.947 0.530 -7.186 1.00 1.02 H new ATOM 0 HB2 PRO A 4 7.516 1.585 -7.108 1.00 24.43 H new ATOM 0 HB3 PRO A 4 6.130 2.574 -6.693 1.00 24.43 H new ATOM 0 HG2 PRO A 4 8.043 1.134 -4.865 1.00 45.13 H new ATOM 0 HG3 PRO A 4 7.383 2.750 -4.714 1.00 45.13 H new ATOM 0 HD2 PRO A 4 6.372 0.658 -3.295 1.00 4.22 H new ATOM 0 HD3 PRO A 4 5.355 1.985 -3.820 1.00 4.22 H new ATOM 51 N VAL A 5 7.290 -1.408 -6.044 1.00 12.23 N ATOM 52 CA VAL A 5 8.090 -2.581 -6.373 1.00 72.34 C ATOM 53 C VAL A 5 7.203 -3.766 -6.738 1.00 74.32 C ATOM 54 O VAL A 5 6.107 -3.925 -6.198 1.00 44.34 O ATOM 55 CB VAL A 5 9.007 -2.982 -5.203 1.00 21.22 C ATOM 56 CG1 VAL A 5 9.957 -4.092 -5.625 1.00 23.52 C ATOM 57 CG2 VAL A 5 9.778 -1.774 -4.693 1.00 64.11 C ATOM 0 H VAL A 5 7.339 -1.126 -5.065 1.00 12.23 H new ATOM 0 HA VAL A 5 8.706 -2.313 -7.232 1.00 72.34 H new ATOM 0 HB VAL A 5 8.386 -3.358 -4.390 1.00 21.22 H new ATOM 0 HG11 VAL A 5 10.597 -4.362 -4.785 1.00 23.52 H new ATOM 0 HG12 VAL A 5 9.382 -4.964 -5.938 1.00 23.52 H new ATOM 0 HG13 VAL A 5 10.574 -3.747 -6.455 1.00 23.52 H new ATOM 0 HG21 VAL A 5 10.421 -2.075 -3.866 1.00 64.11 H new ATOM 0 HG22 VAL A 5 10.389 -1.366 -5.498 1.00 64.11 H new ATOM 0 HG23 VAL A 5 9.077 -1.014 -4.349 1.00 64.11 H new ATOM 67 N TYR A 6 7.683 -4.597 -7.657 1.00 53.52 N ATOM 68 CA TYR A 6 6.932 -5.767 -8.096 1.00 64.13 C ATOM 69 C TYR A 6 6.953 -6.859 -7.031 1.00 11.44 C ATOM 70 O TYR A 6 7.913 -7.623 -6.925 1.00 11.34 O ATOM 71 CB TYR A 6 7.509 -6.307 -9.406 1.00 43.11 C ATOM 72 CG TYR A 6 7.262 -5.405 -10.594 1.00 55.11 C ATOM 73 CD1 TYR A 6 8.004 -4.244 -10.777 1.00 34.44 C ATOM 74 CD2 TYR A 6 6.285 -5.712 -11.533 1.00 61.53 C ATOM 75 CE1 TYR A 6 7.780 -3.417 -11.860 1.00 44.20 C ATOM 76 CE2 TYR A 6 6.056 -4.892 -12.620 1.00 50.45 C ATOM 77 CZ TYR A 6 6.806 -3.745 -12.779 1.00 51.14 C ATOM 78 OH TYR A 6 6.580 -2.924 -13.860 1.00 52.13 O ATOM 0 H TYR A 6 8.589 -4.482 -8.112 1.00 53.52 H new ATOM 0 HA TYR A 6 5.898 -5.463 -8.259 1.00 64.13 H new ATOM 0 HB2 TYR A 6 8.583 -6.452 -9.288 1.00 43.11 H new ATOM 0 HB3 TYR A 6 7.075 -7.286 -9.608 1.00 43.11 H new ATOM 0 HD1 TYR A 6 8.769 -3.984 -10.060 1.00 34.44 H new ATOM 0 HD2 TYR A 6 5.694 -6.608 -11.410 1.00 61.53 H new ATOM 0 HE1 TYR A 6 8.365 -2.518 -11.986 1.00 44.20 H new ATOM 0 HE2 TYR A 6 5.294 -5.147 -13.342 1.00 50.45 H new ATOM 0 HH TYR A 6 5.862 -3.299 -14.411 1.00 52.13 H new ATOM 88 N THR A 7 5.885 -6.926 -6.242 1.00 31.44 N ATOM 89 CA THR A 7 5.778 -7.923 -5.183 1.00 45.33 C ATOM 90 C THR A 7 4.509 -8.753 -5.335 1.00 51.33 C ATOM 91 O THR A 7 4.554 -9.983 -5.325 1.00 63.21 O ATOM 92 CB THR A 7 5.785 -7.266 -3.790 1.00 51.52 C ATOM 93 OG1 THR A 7 5.189 -5.965 -3.859 1.00 64.13 O ATOM 94 CG2 THR A 7 7.203 -7.151 -3.252 1.00 63.43 C ATOM 0 H THR A 7 5.082 -6.302 -6.316 1.00 31.44 H new ATOM 0 HA THR A 7 6.647 -8.574 -5.273 1.00 45.33 H new ATOM 0 HB THR A 7 5.207 -7.895 -3.113 1.00 51.52 H new ATOM 0 HG1 THR A 7 4.642 -5.813 -3.060 1.00 64.13 H new ATOM 0 HG21 THR A 7 7.182 -6.684 -2.267 1.00 63.43 H new ATOM 0 HG22 THR A 7 7.644 -8.145 -3.173 1.00 63.43 H new ATOM 0 HG23 THR A 7 7.801 -6.542 -3.930 1.00 63.43 H new ATOM 102 N CYS A 8 3.376 -8.072 -5.477 1.00 23.43 N ATOM 103 CA CYS A 8 2.093 -8.747 -5.631 1.00 51.53 C ATOM 104 C CYS A 8 1.420 -8.342 -6.940 1.00 12.55 C ATOM 105 O CYS A 8 1.878 -7.431 -7.630 1.00 5.04 O ATOM 106 CB CYS A 8 1.176 -8.420 -4.451 1.00 1.12 C ATOM 107 SG CYS A 8 1.900 -8.794 -2.821 1.00 50.15 S ATOM 0 H CYS A 8 3.321 -7.054 -5.489 1.00 23.43 H new ATOM 0 HA CYS A 8 2.276 -9.821 -5.653 1.00 51.53 H new ATOM 0 HB2 CYS A 8 0.918 -7.362 -4.488 1.00 1.12 H new ATOM 0 HB3 CYS A 8 0.247 -8.979 -4.561 1.00 1.12 H new ATOM 112 N ARG A 9 0.330 -9.024 -7.274 1.00 34.24 N ATOM 113 CA ARG A 9 -0.406 -8.737 -8.499 1.00 14.41 C ATOM 114 C ARG A 9 -1.503 -7.707 -8.245 1.00 53.22 C ATOM 115 O ARG A 9 -1.947 -7.502 -7.115 1.00 53.02 O ATOM 116 CB ARG A 9 -1.018 -10.020 -9.065 1.00 4.30 C ATOM 117 CG ARG A 9 -0.043 -10.848 -9.885 1.00 63.43 C ATOM 118 CD ARG A 9 0.277 -10.180 -11.213 1.00 41.41 C ATOM 119 NE ARG A 9 -0.744 -10.450 -12.222 1.00 1.32 N ATOM 120 CZ ARG A 9 -0.916 -11.636 -12.794 1.00 31.12 C ATOM 121 NH1 ARG A 9 -0.140 -12.657 -12.458 1.00 5.22 N ATOM 122 NH2 ARG A 9 -1.867 -11.803 -13.704 1.00 33.52 N ATOM 0 H ARG A 9 -0.063 -9.780 -6.713 1.00 34.24 H new ATOM 0 HA ARG A 9 0.295 -8.326 -9.226 1.00 14.41 H new ATOM 0 HB2 ARG A 9 -1.395 -10.627 -8.242 1.00 4.30 H new ATOM 0 HB3 ARG A 9 -1.874 -9.760 -9.687 1.00 4.30 H new ATOM 0 HG2 ARG A 9 0.877 -10.994 -9.319 1.00 63.43 H new ATOM 0 HG3 ARG A 9 -0.466 -11.836 -10.066 1.00 63.43 H new ATOM 0 HD2 ARG A 9 0.365 -9.104 -11.065 1.00 41.41 H new ATOM 0 HD3 ARG A 9 1.244 -10.532 -11.572 1.00 41.41 H new ATOM 0 HE ARG A 9 -1.358 -9.686 -12.503 1.00 1.32 H new ATOM 0 HH11 ARG A 9 0.592 -12.533 -11.758 1.00 5.22 H new ATOM 0 HH12 ARG A 9 -0.275 -13.567 -12.899 1.00 5.22 H new ATOM 0 HH21 ARG A 9 -2.467 -11.020 -13.965 1.00 33.52 H new ATOM 0 HH22 ARG A 9 -1.998 -12.714 -14.143 1.00 33.52 H new ATOM 136 N PRO A 10 -1.951 -7.042 -9.321 1.00 14.05 N ATOM 137 CA PRO A 10 -3.002 -6.022 -9.240 1.00 64.40 C ATOM 138 C PRO A 10 -4.367 -6.621 -8.919 1.00 40.33 C ATOM 139 O PRO A 10 -4.540 -7.839 -8.929 1.00 42.35 O ATOM 140 CB PRO A 10 -3.004 -5.404 -10.641 1.00 31.55 C ATOM 141 CG PRO A 10 -2.464 -6.473 -11.527 1.00 74.21 C ATOM 142 CD PRO A 10 -1.468 -7.235 -10.698 1.00 4.21 C ATOM 0 HA PRO A 10 -2.813 -5.303 -8.443 1.00 64.40 H new ATOM 0 HB2 PRO A 10 -4.009 -5.110 -10.943 1.00 31.55 H new ATOM 0 HB3 PRO A 10 -2.385 -4.508 -10.679 1.00 31.55 H new ATOM 0 HG2 PRO A 10 -3.261 -7.128 -11.879 1.00 74.21 H new ATOM 0 HG3 PRO A 10 -1.990 -6.045 -12.410 1.00 74.21 H new ATOM 0 HD2 PRO A 10 -1.442 -8.290 -10.970 1.00 4.21 H new ATOM 0 HD3 PRO A 10 -0.457 -6.847 -10.827 1.00 4.21 H new ATOM 150 N GLY A 11 -5.335 -5.755 -8.635 1.00 35.12 N ATOM 151 CA GLY A 11 -6.673 -6.218 -8.315 1.00 54.54 C ATOM 152 C GLY A 11 -6.845 -6.521 -6.840 1.00 71.22 C ATOM 153 O GLY A 11 -7.803 -6.068 -6.215 1.00 33.21 O ATOM 0 H GLY A 11 -5.217 -4.742 -8.621 1.00 35.12 H new ATOM 0 HA2 GLY A 11 -7.397 -5.460 -8.614 1.00 54.54 H new ATOM 0 HA3 GLY A 11 -6.892 -7.115 -8.895 1.00 54.54 H new ATOM 157 N GLN A 12 -5.915 -7.291 -6.284 1.00 75.21 N ATOM 158 CA GLN A 12 -5.971 -7.657 -4.874 1.00 5.45 C ATOM 159 C GLN A 12 -5.819 -6.426 -3.986 1.00 42.40 C ATOM 160 O GLN A 12 -5.082 -5.495 -4.316 1.00 31.51 O ATOM 161 CB GLN A 12 -4.877 -8.674 -4.546 1.00 22.45 C ATOM 162 CG GLN A 12 -5.168 -9.502 -3.304 1.00 75.34 C ATOM 163 CD GLN A 12 -6.335 -10.451 -3.497 1.00 31.03 C ATOM 164 OE1 GLN A 12 -7.496 -10.050 -3.412 1.00 75.44 O ATOM 165 NE2 GLN A 12 -6.032 -11.717 -3.757 1.00 30.40 N ATOM 0 H GLN A 12 -5.115 -7.673 -6.788 1.00 75.21 H new ATOM 0 HA GLN A 12 -6.945 -8.106 -4.679 1.00 5.45 H new ATOM 0 HB2 GLN A 12 -4.748 -9.343 -5.397 1.00 22.45 H new ATOM 0 HB3 GLN A 12 -3.933 -8.148 -4.408 1.00 22.45 H new ATOM 0 HG2 GLN A 12 -4.280 -10.074 -3.037 1.00 75.34 H new ATOM 0 HG3 GLN A 12 -5.381 -8.835 -2.469 1.00 75.34 H new ATOM 0 HE21 GLN A 12 -5.056 -12.005 -3.819 1.00 30.40 H new ATOM 0 HE22 GLN A 12 -6.776 -12.401 -3.895 1.00 30.40 H new ATOM 174 N THR A 13 -6.521 -6.426 -2.857 1.00 52.42 N ATOM 175 CA THR A 13 -6.466 -5.309 -1.923 1.00 11.33 C ATOM 176 C THR A 13 -5.276 -5.439 -0.980 1.00 25.14 C ATOM 177 O THR A 13 -4.904 -6.543 -0.581 1.00 70.42 O ATOM 178 CB THR A 13 -7.758 -5.209 -1.090 1.00 2.14 C ATOM 179 OG1 THR A 13 -7.645 -4.146 -0.137 1.00 15.21 O ATOM 180 CG2 THR A 13 -8.038 -6.518 -0.366 1.00 43.52 C ATOM 0 H THR A 13 -7.134 -7.188 -2.568 1.00 52.42 H new ATOM 0 HA THR A 13 -6.356 -4.403 -2.520 1.00 11.33 H new ATOM 0 HB THR A 13 -8.586 -5.003 -1.768 1.00 2.14 H new ATOM 0 HG1 THR A 13 -8.471 -4.088 0.387 1.00 15.21 H new ATOM 0 HG21 THR A 13 -8.955 -6.423 0.216 1.00 43.52 H new ATOM 0 HG22 THR A 13 -8.152 -7.320 -1.095 1.00 43.52 H new ATOM 0 HG23 THR A 13 -7.208 -6.750 0.301 1.00 43.52 H new ATOM 188 N CYS A 14 -4.681 -4.305 -0.625 1.00 24.10 N ATOM 189 CA CYS A 14 -3.531 -4.292 0.272 1.00 15.21 C ATOM 190 C CYS A 14 -3.974 -4.444 1.725 1.00 64.44 C ATOM 191 O CYS A 14 -4.990 -3.885 2.138 1.00 22.00 O ATOM 192 CB CYS A 14 -2.740 -2.993 0.102 1.00 72.50 C ATOM 193 SG CYS A 14 -1.394 -2.780 1.310 1.00 1.55 S ATOM 0 H CYS A 14 -4.976 -3.383 -0.945 1.00 24.10 H new ATOM 0 HA CYS A 14 -2.891 -5.136 0.015 1.00 15.21 H new ATOM 0 HB2 CYS A 14 -2.320 -2.965 -0.903 1.00 72.50 H new ATOM 0 HB3 CYS A 14 -3.425 -2.149 0.185 1.00 72.50 H new ATOM 198 N CYS A 15 -3.203 -5.205 2.495 1.00 72.21 N ATOM 199 CA CYS A 15 -3.514 -5.432 3.901 1.00 23.51 C ATOM 200 C CYS A 15 -2.387 -4.925 4.796 1.00 41.40 C ATOM 201 O CYS A 15 -1.216 -4.962 4.418 1.00 23.35 O ATOM 202 CB CYS A 15 -3.752 -6.922 4.158 1.00 11.31 C ATOM 203 SG CYS A 15 -2.465 -8.011 3.468 1.00 51.33 S ATOM 0 H CYS A 15 -2.358 -5.675 2.169 1.00 72.21 H new ATOM 0 HA CYS A 15 -4.422 -4.879 4.140 1.00 23.51 H new ATOM 0 HB2 CYS A 15 -3.815 -7.089 5.233 1.00 11.31 H new ATOM 0 HB3 CYS A 15 -4.716 -7.203 3.734 1.00 11.31 H new ATOM 208 N ARG A 16 -2.750 -4.450 5.983 1.00 22.33 N ATOM 209 CA ARG A 16 -1.770 -3.934 6.932 1.00 72.23 C ATOM 210 C ARG A 16 -1.486 -4.955 8.030 1.00 55.21 C ATOM 211 O ARG A 16 -2.406 -5.544 8.597 1.00 41.14 O ATOM 212 CB ARG A 16 -2.268 -2.627 7.552 1.00 73.35 C ATOM 213 CG ARG A 16 -2.811 -1.638 6.533 1.00 22.10 C ATOM 214 CD ARG A 16 -3.023 -0.264 7.149 1.00 31.12 C ATOM 215 NE ARG A 16 -1.828 0.569 7.054 1.00 44.21 N ATOM 216 CZ ARG A 16 -1.825 1.878 7.278 1.00 5.51 C ATOM 217 NH1 ARG A 16 -2.948 2.500 7.609 1.00 3.34 N ATOM 218 NH2 ARG A 16 -0.696 2.568 7.172 1.00 51.43 N ATOM 0 H ARG A 16 -3.715 -4.412 6.311 1.00 22.33 H new ATOM 0 HA ARG A 16 -0.844 -3.742 6.391 1.00 72.23 H new ATOM 0 HB2 ARG A 16 -3.049 -2.853 8.278 1.00 73.35 H new ATOM 0 HB3 ARG A 16 -1.450 -2.159 8.099 1.00 73.35 H new ATOM 0 HG2 ARG A 16 -2.118 -1.559 5.695 1.00 22.10 H new ATOM 0 HG3 ARG A 16 -3.755 -2.008 6.132 1.00 22.10 H new ATOM 0 HD2 ARG A 16 -3.853 0.234 6.647 1.00 31.12 H new ATOM 0 HD3 ARG A 16 -3.305 -0.376 8.196 1.00 31.12 H new ATOM 0 HE ARG A 16 -0.947 0.121 6.802 1.00 44.21 H new ATOM 0 HH11 ARG A 16 -3.817 1.973 7.692 1.00 3.34 H new ATOM 0 HH12 ARG A 16 -2.943 3.505 7.780 1.00 3.34 H new ATOM 0 HH21 ARG A 16 0.170 2.093 6.918 1.00 51.43 H new ATOM 0 HH22 ARG A 16 -0.695 3.573 7.344 1.00 51.43 H new ATOM 232 N GLY A 17 -0.206 -5.159 8.325 1.00 71.02 N ATOM 233 CA GLY A 17 0.176 -6.109 9.353 1.00 31.02 C ATOM 234 C GLY A 17 1.678 -6.195 9.533 1.00 25.45 C ATOM 235 O GLY A 17 2.257 -5.470 10.344 1.00 51.03 O ATOM 0 H GLY A 17 0.573 -4.683 7.870 1.00 71.02 H new ATOM 0 HA2 GLY A 17 -0.284 -5.821 10.298 1.00 31.02 H new ATOM 0 HA3 GLY A 17 -0.213 -7.094 9.096 1.00 31.02 H new ATOM 239 N LEU A 18 2.313 -7.085 8.778 1.00 20.35 N ATOM 240 CA LEU A 18 3.758 -7.266 8.860 1.00 44.54 C ATOM 241 C LEU A 18 4.483 -5.932 8.709 1.00 12.44 C ATOM 242 O LEU A 18 3.894 -4.938 8.280 1.00 24.53 O ATOM 243 CB LEU A 18 4.232 -8.240 7.780 1.00 31.40 C ATOM 244 CG LEU A 18 5.068 -9.425 8.266 1.00 71.15 C ATOM 245 CD1 LEU A 18 4.238 -10.700 8.265 1.00 3.31 C ATOM 246 CD2 LEU A 18 6.308 -9.593 7.400 1.00 71.45 C ATOM 0 H LEU A 18 1.850 -7.692 8.102 1.00 20.35 H new ATOM 0 HA LEU A 18 3.992 -7.678 9.841 1.00 44.54 H new ATOM 0 HB2 LEU A 18 3.357 -8.628 7.259 1.00 31.40 H new ATOM 0 HB3 LEU A 18 4.818 -7.683 7.048 1.00 31.40 H new ATOM 0 HG LEU A 18 5.388 -9.225 9.289 1.00 71.15 H new ATOM 0 HD11 LEU A 18 4.849 -11.532 8.614 1.00 3.31 H new ATOM 0 HD12 LEU A 18 3.381 -10.577 8.927 1.00 3.31 H new ATOM 0 HD13 LEU A 18 3.888 -10.906 7.253 1.00 3.31 H new ATOM 0 HD21 LEU A 18 6.891 -10.441 7.760 1.00 71.45 H new ATOM 0 HD22 LEU A 18 6.009 -9.771 6.367 1.00 71.45 H new ATOM 0 HD23 LEU A 18 6.913 -8.688 7.452 1.00 71.45 H new ATOM 258 N HIS A 19 5.764 -5.917 9.064 1.00 51.45 N ATOM 259 CA HIS A 19 6.570 -4.705 8.965 1.00 0.14 C ATOM 260 C HIS A 19 6.414 -4.058 7.592 1.00 32.14 C ATOM 261 O HIS A 19 6.442 -2.835 7.465 1.00 44.14 O ATOM 262 CB HIS A 19 8.042 -5.024 9.227 1.00 3.12 C ATOM 263 CG HIS A 19 8.817 -3.866 9.777 1.00 23.43 C ATOM 264 ND1 HIS A 19 10.089 -3.990 10.295 1.00 65.33 N ATOM 265 CD2 HIS A 19 8.494 -2.557 9.887 1.00 11.33 C ATOM 266 CE1 HIS A 19 10.514 -2.807 10.701 1.00 63.23 C ATOM 267 NE2 HIS A 19 9.565 -1.920 10.464 1.00 10.23 N ATOM 0 H HIS A 19 6.266 -6.729 9.422 1.00 51.45 H new ATOM 0 HA HIS A 19 6.218 -4.002 9.720 1.00 0.14 H new ATOM 0 HB2 HIS A 19 8.106 -5.858 9.926 1.00 3.12 H new ATOM 0 HB3 HIS A 19 8.505 -5.352 8.296 1.00 3.12 H new ATOM 0 HD2 HIS A 19 7.566 -2.098 9.578 1.00 11.33 H new ATOM 0 HE1 HIS A 19 11.474 -2.600 11.150 1.00 63.23 H new ATOM 0 HE2 HIS A 19 9.619 -0.924 10.675 1.00 10.23 H new ATOM 275 N GLY A 20 6.249 -4.889 6.567 1.00 2.12 N ATOM 276 CA GLY A 20 6.092 -4.379 5.218 1.00 60.45 C ATOM 277 C GLY A 20 4.678 -4.545 4.696 1.00 3.14 C ATOM 278 O GLY A 20 3.973 -5.479 5.079 1.00 4.03 O ATOM 0 H GLY A 20 6.221 -5.905 6.647 1.00 2.12 H new ATOM 0 HA2 GLY A 20 6.362 -3.323 5.198 1.00 60.45 H new ATOM 0 HA3 GLY A 20 6.784 -4.897 4.554 1.00 60.45 H new ATOM 282 N TYR A 21 4.262 -3.636 3.822 1.00 13.20 N ATOM 283 CA TYR A 21 2.921 -3.683 3.251 1.00 41.23 C ATOM 284 C TYR A 21 2.624 -5.063 2.671 1.00 12.55 C ATOM 285 O TYR A 21 3.435 -5.630 1.942 1.00 65.22 O ATOM 286 CB TYR A 21 2.770 -2.618 2.164 1.00 54.54 C ATOM 287 CG TYR A 21 2.769 -1.203 2.698 1.00 74.02 C ATOM 288 CD1 TYR A 21 1.642 -0.674 3.316 1.00 41.12 C ATOM 289 CD2 TYR A 21 3.893 -0.395 2.584 1.00 63.41 C ATOM 290 CE1 TYR A 21 1.636 0.618 3.805 1.00 41.12 C ATOM 291 CE2 TYR A 21 3.897 0.897 3.071 1.00 11.13 C ATOM 292 CZ TYR A 21 2.766 1.399 3.681 1.00 40.43 C ATOM 293 OH TYR A 21 2.765 2.687 4.166 1.00 21.02 O ATOM 0 H TYR A 21 4.834 -2.858 3.493 1.00 13.20 H new ATOM 0 HA TYR A 21 2.206 -3.483 4.049 1.00 41.23 H new ATOM 0 HB2 TYR A 21 3.583 -2.726 1.446 1.00 54.54 H new ATOM 0 HB3 TYR A 21 1.841 -2.793 1.622 1.00 54.54 H new ATOM 0 HD1 TYR A 21 0.756 -1.283 3.416 1.00 41.12 H new ATOM 0 HD2 TYR A 21 4.780 -0.784 2.106 1.00 63.41 H new ATOM 0 HE1 TYR A 21 0.752 1.014 4.282 1.00 41.12 H new ATOM 0 HE2 TYR A 21 4.780 1.511 2.975 1.00 11.13 H new ATOM 0 HH TYR A 21 3.638 3.100 4.000 1.00 21.02 H new ATOM 303 N GLY A 22 1.452 -5.596 3.003 1.00 72.44 N ATOM 304 CA GLY A 22 1.066 -6.905 2.507 1.00 2.31 C ATOM 305 C GLY A 22 -0.080 -6.835 1.518 1.00 72.32 C ATOM 306 O GLY A 22 -0.752 -5.810 1.406 1.00 15.30 O ATOM 0 H GLY A 22 0.763 -5.146 3.606 1.00 72.44 H new ATOM 0 HA2 GLY A 22 1.925 -7.377 2.030 1.00 2.31 H new ATOM 0 HA3 GLY A 22 0.779 -7.538 3.347 1.00 2.31 H new ATOM 310 N CYS A 23 -0.304 -7.928 0.796 1.00 22.30 N ATOM 311 CA CYS A 23 -1.375 -7.988 -0.191 1.00 51.40 C ATOM 312 C CYS A 23 -2.368 -9.096 0.149 1.00 3.44 C ATOM 313 O CYS A 23 -2.035 -10.280 0.098 1.00 61.04 O ATOM 314 CB CYS A 23 -0.797 -8.218 -1.589 1.00 1.42 C ATOM 315 SG CYS A 23 0.410 -9.579 -1.679 1.00 72.25 S ATOM 0 H CYS A 23 0.243 -8.785 0.876 1.00 22.30 H new ATOM 0 HA CYS A 23 -1.902 -7.034 -0.175 1.00 51.40 H new ATOM 0 HB2 CYS A 23 -1.615 -8.426 -2.279 1.00 1.42 H new ATOM 0 HB3 CYS A 23 -0.319 -7.299 -1.929 1.00 1.42 H new ATOM 320 N CYS A 24 -3.588 -8.702 0.497 1.00 33.35 N ATOM 321 CA CYS A 24 -4.630 -9.660 0.847 1.00 73.22 C ATOM 322 C CYS A 24 -5.951 -9.297 0.174 1.00 0.32 C ATOM 323 O CYS A 24 -6.959 -9.071 0.845 1.00 64.53 O ATOM 324 CB CYS A 24 -4.816 -9.713 2.365 1.00 41.25 C ATOM 325 SG CYS A 24 -3.259 -9.859 3.299 1.00 31.23 S ATOM 0 H CYS A 24 -3.880 -7.726 0.544 1.00 33.35 H new ATOM 0 HA CYS A 24 -4.319 -10.642 0.492 1.00 73.22 H new ATOM 0 HB2 CYS A 24 -5.338 -8.812 2.688 1.00 41.25 H new ATOM 0 HB3 CYS A 24 -5.457 -10.559 2.613 1.00 41.25 H new