USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 38 CYS SG : rot 127:sc= -1.37 USER MOD Set 1.2: A 39 CYS SG : rot 124:sc= -3.97! USER MOD Set 1.3: A 41 CYS SG : rot 98:sc= -0.53 USER MOD Set 1.4: A 42 CYS SG : rot 31:sc= -0.83 USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.47 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.84! USER MOD Set 1.7: A 53 CYS SG : rot 11:sc= -0.297 USER MOD Set 1.8: A 55 CYS SG : rot -102:sc= 0.774 USER MOD Set 1.9: A 60 CYS SG : rot -68:sc= -0.346 USER MOD Set 1.10: A 64 CYS SG : rot 179:sc= -4.06! USER MOD Set 1.11: A 65 CYS SG : rot 64:sc= -5.22! USER MOD Set 1.12: A 66 GLN : amide:sc= -3.06! C(o=-22!,f=-24!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -116:sc= -1.18 (180deg=-4.52!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -50:sc= 0.0713 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.875 -4.388 -4.161 1.00 0.00 N ATOM 13 CA CYS A 38 6.214 -4.307 -3.602 1.00 0.00 C ATOM 14 C CYS A 38 7.119 -3.612 -4.621 1.00 0.00 C ATOM 15 O CYS A 38 7.904 -2.725 -4.296 1.00 0.00 O ATOM 16 CB CYS A 38 6.748 -5.686 -3.212 1.00 0.00 C ATOM 17 SG CYS A 38 8.373 -5.671 -2.371 1.00 0.00 S ATOM 0 HA CYS A 38 6.192 -3.725 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.021 -6.170 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.826 -6.297 -4.111 1.00 0.00 H new ATOM 0 HG CYS A 38 8.288 -6.325 -1.251 1.00 0.00 H new ATOM 22 N CYS A 39 6.987 -4.043 -5.879 1.00 0.00 N ATOM 23 CA CYS A 39 7.768 -3.488 -6.966 1.00 0.00 C ATOM 24 C CYS A 39 7.196 -3.955 -8.296 1.00 0.00 C ATOM 25 O CYS A 39 6.805 -5.116 -8.397 1.00 0.00 O ATOM 26 CB CYS A 39 9.224 -3.923 -6.819 1.00 0.00 C ATOM 27 SG CYS A 39 9.268 -5.702 -6.490 1.00 0.00 S ATOM 0 H CYS A 39 6.340 -4.779 -6.161 1.00 0.00 H new ATOM 0 HA CYS A 39 7.725 -2.399 -6.935 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.781 -3.693 -7.727 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.701 -3.376 -6.006 1.00 0.00 H new ATOM 0 HG CYS A 39 10.008 -6.290 -7.382 1.00 0.00 H new ATOM 32 N PRO A 40 7.153 -3.037 -9.299 1.00 0.00 N ATOM 33 CA PRO A 40 6.624 -3.383 -10.607 1.00 0.00 C ATOM 34 C PRO A 40 7.616 -4.244 -11.390 1.00 0.00 C ATOM 35 O PRO A 40 7.486 -4.400 -12.604 1.00 0.00 O ATOM 36 CB PRO A 40 6.334 -2.050 -11.279 1.00 0.00 C ATOM 37 CG PRO A 40 7.141 -1.014 -10.513 1.00 0.00 C ATOM 38 CD PRO A 40 7.607 -1.652 -9.215 1.00 0.00 C ATOM 0 HA PRO A 40 5.720 -3.989 -10.548 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.623 -2.071 -12.330 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.269 -1.819 -11.245 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.995 -0.683 -11.104 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.534 -0.132 -10.308 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.691 -1.596 -9.113 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.179 -1.147 -8.349 1.00 0.00 H new ATOM 46 N CYS A 41 8.585 -4.783 -10.665 1.00 0.00 N ATOM 47 CA CYS A 41 9.598 -5.625 -11.276 1.00 0.00 C ATOM 48 C CYS A 41 9.525 -7.011 -10.631 1.00 0.00 C ATOM 49 O CYS A 41 10.453 -7.808 -10.758 1.00 0.00 O ATOM 50 CB CYS A 41 10.994 -5.011 -11.151 1.00 0.00 C ATOM 51 SG CYS A 41 11.572 -4.762 -9.433 1.00 0.00 S ATOM 0 H CYS A 41 8.690 -4.652 -9.659 1.00 0.00 H new ATOM 0 HA CYS A 41 9.405 -5.712 -12.345 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.706 -5.653 -11.669 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.000 -4.049 -11.664 1.00 0.00 H new ATOM 0 HG CYS A 41 12.337 -5.754 -9.085 1.00 0.00 H new ATOM 56 N CYS A 42 8.412 -7.254 -9.955 1.00 0.00 N ATOM 57 CA CYS A 42 8.205 -8.531 -9.291 1.00 0.00 C ATOM 58 C CYS A 42 6.703 -8.718 -9.068 1.00 0.00 C ATOM 59 O CYS A 42 5.951 -7.745 -9.025 1.00 0.00 O ATOM 60 CB CYS A 42 8.991 -8.620 -7.981 1.00 0.00 C ATOM 61 SG CYS A 42 10.805 -8.751 -8.182 1.00 0.00 S ATOM 0 H CYS A 42 7.645 -6.590 -9.852 1.00 0.00 H new ATOM 0 HA CYS A 42 8.581 -9.337 -9.921 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.769 -7.738 -7.380 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.638 -9.485 -7.420 1.00 0.00 H new ATOM 0 HG CYS A 42 11.169 -8.121 -9.260 1.00 0.00 H new ATOM 66 N PRO A 43 6.299 -10.009 -8.930 1.00 0.00 N ATOM 67 CA PRO A 43 4.900 -10.338 -8.714 1.00 0.00 C ATOM 68 C PRO A 43 4.478 -10.015 -7.279 1.00 0.00 C ATOM 69 O PRO A 43 5.317 -9.704 -6.436 1.00 0.00 O ATOM 70 CB PRO A 43 4.787 -11.816 -9.049 1.00 0.00 C ATOM 71 CG PRO A 43 6.202 -12.367 -8.991 1.00 0.00 C ATOM 72 CD PRO A 43 7.162 -11.188 -8.976 1.00 0.00 C ATOM 0 HA PRO A 43 4.227 -9.750 -9.339 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.139 -12.329 -8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.352 -11.960 -10.038 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.337 -12.980 -8.100 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.398 -13.008 -9.851 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.825 -11.228 -8.112 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.795 -11.181 -9.863 1.00 0.00 H new ATOM 80 N SER A 44 3.176 -10.101 -7.046 1.00 0.00 N ATOM 81 CA SER A 44 2.631 -9.822 -5.729 1.00 0.00 C ATOM 82 C SER A 44 2.973 -10.964 -4.770 1.00 0.00 C ATOM 83 O SER A 44 2.080 -11.580 -4.189 1.00 0.00 O ATOM 84 CB SER A 44 1.116 -9.617 -5.791 1.00 0.00 C ATOM 85 OG SER A 44 0.739 -8.746 -6.854 1.00 0.00 O ATOM 0 H SER A 44 2.483 -10.360 -7.748 1.00 0.00 H new ATOM 0 HA SER A 44 3.080 -8.899 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.625 -10.581 -5.921 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.767 -9.206 -4.844 1.00 0.00 H new ATOM 0 HG SER A 44 -0.235 -8.642 -6.862 1.00 0.00 H new ATOM 91 N GLY A 45 4.267 -11.211 -4.632 1.00 0.00 N ATOM 92 CA GLY A 45 4.738 -12.268 -3.753 1.00 0.00 C ATOM 93 C GLY A 45 6.267 -12.310 -3.715 1.00 0.00 C ATOM 94 O GLY A 45 6.888 -11.673 -2.866 1.00 0.00 O ATOM 0 H GLY A 45 5.004 -10.697 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.350 -12.109 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.353 -13.229 -4.095 1.00 0.00 H new ATOM 98 N CYS A 46 6.830 -13.066 -4.646 1.00 0.00 N ATOM 99 CA CYS A 46 8.274 -13.200 -4.730 1.00 0.00 C ATOM 100 C CYS A 46 8.816 -13.452 -3.322 1.00 0.00 C ATOM 101 O CYS A 46 9.012 -12.514 -2.551 1.00 0.00 O ATOM 102 CB CYS A 46 8.919 -11.973 -5.378 1.00 0.00 C ATOM 103 SG CYS A 46 10.723 -12.108 -5.652 1.00 0.00 S ATOM 0 H CYS A 46 6.312 -13.592 -5.349 1.00 0.00 H new ATOM 0 HA CYS A 46 8.526 -14.044 -5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.433 -11.788 -6.336 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.725 -11.104 -4.749 1.00 0.00 H new ATOM 0 HG CYS A 46 11.161 -11.016 -6.206 1.00 0.00 H new ATOM 108 N THR A 47 9.042 -14.725 -3.029 1.00 0.00 N ATOM 109 CA THR A 47 9.557 -15.113 -1.727 1.00 0.00 C ATOM 110 C THR A 47 10.812 -14.306 -1.388 1.00 0.00 C ATOM 111 O THR A 47 11.189 -14.198 -0.222 1.00 0.00 O ATOM 112 CB THR A 47 9.794 -16.624 -1.744 1.00 0.00 C ATOM 113 OG1 THR A 47 10.859 -16.799 -2.674 1.00 0.00 O ATOM 114 CG2 THR A 47 8.626 -17.393 -2.365 1.00 0.00 C ATOM 0 H THR A 47 8.878 -15.500 -3.671 1.00 0.00 H new ATOM 0 HA THR A 47 8.841 -14.890 -0.936 1.00 0.00 H new ATOM 0 HB THR A 47 9.960 -16.976 -0.726 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.078 -17.752 -2.745 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.846 -18.461 -2.352 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.719 -17.202 -1.792 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.480 -17.065 -3.394 1.00 0.00 H new ATOM 122 N LYS A 48 11.424 -13.758 -2.428 1.00 0.00 N ATOM 123 CA LYS A 48 12.629 -12.965 -2.255 1.00 0.00 C ATOM 124 C LYS A 48 12.257 -11.604 -1.662 1.00 0.00 C ATOM 125 O LYS A 48 12.926 -11.074 -0.779 1.00 0.00 O ATOM 126 CB LYS A 48 13.403 -12.871 -3.572 1.00 0.00 C ATOM 127 CG LYS A 48 14.601 -13.822 -3.572 1.00 0.00 C ATOM 128 CD LYS A 48 15.864 -13.113 -4.064 1.00 0.00 C ATOM 129 CE LYS A 48 16.828 -14.102 -4.721 1.00 0.00 C ATOM 130 NZ LYS A 48 16.148 -14.845 -5.807 1.00 0.00 N ATOM 0 H LYS A 48 11.108 -13.848 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 48 13.305 -13.448 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.742 -13.113 -4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.746 -11.848 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.764 -14.207 -2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.389 -14.680 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.594 -12.335 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.358 -12.620 -3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.689 -13.568 -5.122 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.206 -14.801 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.108 -15.855 -5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.182 -14.479 -5.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.676 -14.723 -6.695 1.00 0.00 H new ATOM 144 N CYS A 49 11.158 -11.046 -2.177 1.00 0.00 N ATOM 145 CA CYS A 49 10.666 -9.760 -1.724 1.00 0.00 C ATOM 146 C CYS A 49 9.735 -9.958 -0.538 1.00 0.00 C ATOM 147 O CYS A 49 9.340 -8.969 0.077 1.00 0.00 O ATOM 148 CB CYS A 49 9.943 -9.061 -2.871 1.00 0.00 C ATOM 149 SG CYS A 49 11.174 -8.293 -3.953 1.00 0.00 S ATOM 0 H CYS A 49 10.595 -11.475 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 49 11.501 -9.135 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.342 -9.778 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.259 -8.307 -2.482 1.00 0.00 H new ATOM 0 HG CYS A 49 10.573 -7.694 -4.938 1.00 0.00 H new ATOM 154 N ALA A 50 9.405 -11.207 -0.242 1.00 0.00 N ATOM 155 CA ALA A 50 8.521 -11.503 0.872 1.00 0.00 C ATOM 156 C ALA A 50 9.138 -10.968 2.165 1.00 0.00 C ATOM 157 O ALA A 50 8.423 -10.546 3.071 1.00 0.00 O ATOM 158 CB ALA A 50 8.260 -13.010 0.930 1.00 0.00 C ATOM 0 H ALA A 50 9.734 -12.025 -0.755 1.00 0.00 H new ATOM 0 HA ALA A 50 7.558 -11.010 0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.597 -13.232 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.793 -13.334 -0.000 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.204 -13.538 1.066 1.00 0.00 H new ATOM 164 N SER A 51 10.462 -11.003 2.209 1.00 0.00 N ATOM 165 CA SER A 51 11.185 -10.527 3.376 1.00 0.00 C ATOM 166 C SER A 51 11.317 -9.004 3.325 1.00 0.00 C ATOM 167 O SER A 51 11.848 -8.392 4.250 1.00 0.00 O ATOM 168 CB SER A 51 12.567 -11.177 3.471 1.00 0.00 C ATOM 169 OG SER A 51 12.842 -11.659 4.783 1.00 0.00 O ATOM 0 H SER A 51 11.053 -11.354 1.455 1.00 0.00 H new ATOM 0 HA SER A 51 10.620 -10.806 4.265 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.629 -12.002 2.761 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.329 -10.452 3.184 1.00 0.00 H new ATOM 0 HG SER A 51 13.732 -12.068 4.801 1.00 0.00 H new ATOM 175 N GLY A 52 10.825 -8.436 2.234 1.00 0.00 N ATOM 176 CA GLY A 52 10.881 -6.996 2.049 1.00 0.00 C ATOM 177 C GLY A 52 10.971 -6.636 0.564 1.00 0.00 C ATOM 178 O GLY A 52 9.951 -6.447 -0.095 1.00 0.00 O ATOM 0 H GLY A 52 10.385 -8.947 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.995 -6.535 2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.744 -6.591 2.578 1.00 0.00 H new ATOM 182 N CYS A 53 12.203 -6.552 0.083 1.00 0.00 N ATOM 183 CA CYS A 53 12.440 -6.219 -1.311 1.00 0.00 C ATOM 184 C CYS A 53 13.949 -6.256 -1.564 1.00 0.00 C ATOM 185 O CYS A 53 14.684 -5.401 -1.072 1.00 0.00 O ATOM 186 CB CYS A 53 11.832 -4.864 -1.680 1.00 0.00 C ATOM 187 SG CYS A 53 11.907 -4.449 -3.461 1.00 0.00 S ATOM 0 H CYS A 53 13.047 -6.709 0.634 1.00 0.00 H new ATOM 0 HA CYS A 53 11.947 -6.951 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.790 -4.850 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.347 -4.085 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 53 12.272 -5.498 -4.136 1.00 0.00 H new ATOM 192 N VAL A 54 14.364 -7.254 -2.329 1.00 0.00 N ATOM 193 CA VAL A 54 15.772 -7.412 -2.653 1.00 0.00 C ATOM 194 C VAL A 54 16.117 -6.531 -3.855 1.00 0.00 C ATOM 195 O VAL A 54 17.236 -6.533 -4.363 1.00 0.00 O ATOM 196 CB VAL A 54 16.092 -8.890 -2.884 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.158 -9.787 -2.070 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.027 -9.239 -4.373 1.00 0.00 C ATOM 0 H VAL A 54 13.751 -7.961 -2.734 1.00 0.00 H new ATOM 0 HA VAL A 54 16.395 -7.084 -1.821 1.00 0.00 H new ATOM 0 HB VAL A 54 17.111 -9.069 -2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.407 -10.832 -2.253 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.275 -9.566 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.126 -9.603 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.259 -10.295 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.025 -9.035 -4.751 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.751 -8.635 -4.920 1.00 0.00 H new ATOM 208 N CYS A 55 15.116 -5.768 -4.301 1.00 0.00 N ATOM 209 CA CYS A 55 15.276 -4.874 -5.431 1.00 0.00 C ATOM 210 C CYS A 55 15.787 -3.526 -4.944 1.00 0.00 C ATOM 211 O CYS A 55 16.177 -2.706 -5.774 1.00 0.00 O ATOM 212 CB CYS A 55 13.940 -4.721 -6.152 1.00 0.00 C ATOM 213 SG CYS A 55 13.105 -6.326 -6.172 1.00 0.00 S ATOM 0 H CYS A 55 14.183 -5.758 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 55 16.002 -5.287 -6.131 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.321 -3.979 -5.647 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.098 -4.365 -7.170 1.00 0.00 H new ATOM 0 HG CYS A 55 13.239 -6.870 -7.345 1.00 0.00 H new ATOM 218 N LYS A 56 15.776 -3.322 -3.635 1.00 0.00 N ATOM 219 CA LYS A 56 16.242 -2.066 -3.069 1.00 0.00 C ATOM 220 C LYS A 56 17.642 -1.760 -3.603 1.00 0.00 C ATOM 221 O LYS A 56 17.910 -0.645 -4.049 1.00 0.00 O ATOM 222 CB LYS A 56 16.159 -2.105 -1.542 1.00 0.00 C ATOM 223 CG LYS A 56 15.508 -0.832 -0.996 1.00 0.00 C ATOM 224 CD LYS A 56 14.083 -1.110 -0.515 1.00 0.00 C ATOM 225 CE LYS A 56 13.068 -0.269 -1.294 1.00 0.00 C ATOM 226 NZ LYS A 56 11.689 -0.716 -0.997 1.00 0.00 N ATOM 0 H LYS A 56 15.452 -4.005 -2.950 1.00 0.00 H new ATOM 0 HA LYS A 56 15.597 -1.244 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.584 -2.976 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.159 -2.215 -1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.104 -0.439 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.491 -0.066 -1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.854 -2.169 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.005 -0.888 0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.180 0.783 -1.031 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.262 -0.353 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.013 -0.136 -1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.581 -1.714 -1.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.502 -0.613 0.021 1.00 0.00 H new ATOM 240 N GLY A 57 18.499 -2.770 -3.541 1.00 0.00 N ATOM 241 CA GLY A 57 19.865 -2.622 -4.012 1.00 0.00 C ATOM 242 C GLY A 57 19.933 -2.728 -5.536 1.00 0.00 C ATOM 243 O GLY A 57 19.791 -1.729 -6.239 1.00 0.00 O ATOM 0 H GLY A 57 18.273 -3.693 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.261 -1.658 -3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.494 -3.390 -3.562 1.00 0.00 H new ATOM 247 N LYS A 58 20.152 -3.950 -6.003 1.00 0.00 N ATOM 248 CA LYS A 58 20.241 -4.199 -7.432 1.00 0.00 C ATOM 249 C LYS A 58 18.864 -3.998 -8.067 1.00 0.00 C ATOM 250 O LYS A 58 17.864 -3.871 -7.363 1.00 0.00 O ATOM 251 CB LYS A 58 20.844 -5.580 -7.696 1.00 0.00 C ATOM 252 CG LYS A 58 20.111 -6.662 -6.901 1.00 0.00 C ATOM 253 CD LYS A 58 21.004 -7.233 -5.799 1.00 0.00 C ATOM 254 CE LYS A 58 20.238 -8.240 -4.938 1.00 0.00 C ATOM 255 NZ LYS A 58 20.587 -8.071 -3.510 1.00 0.00 N ATOM 0 H LYS A 58 20.270 -4.777 -5.417 1.00 0.00 H new ATOM 0 HA LYS A 58 20.916 -3.485 -7.903 1.00 0.00 H new ATOM 0 HB2 LYS A 58 20.789 -5.807 -8.761 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.900 -5.577 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.206 -6.244 -6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.799 -7.462 -7.572 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.873 -7.717 -6.245 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.377 -6.423 -5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.165 -8.103 -5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 58 20.473 -9.255 -5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.059 -8.762 -2.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.608 -8.224 -3.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 20.340 -7.108 -3.204 1.00 0.00 H new ATOM 269 N THR A 59 18.857 -3.974 -9.392 1.00 0.00 N ATOM 270 CA THR A 59 17.620 -3.789 -10.131 1.00 0.00 C ATOM 271 C THR A 59 16.691 -4.987 -9.921 1.00 0.00 C ATOM 272 O THR A 59 15.828 -4.961 -9.045 1.00 0.00 O ATOM 273 CB THR A 59 17.977 -3.547 -11.598 1.00 0.00 C ATOM 274 OG1 THR A 59 17.914 -2.130 -11.741 1.00 0.00 O ATOM 275 CG2 THR A 59 16.903 -4.066 -12.556 1.00 0.00 C ATOM 0 H THR A 59 19.689 -4.080 -9.973 1.00 0.00 H new ATOM 0 HA THR A 59 17.068 -2.921 -9.769 1.00 0.00 H new ATOM 0 HB THR A 59 18.928 -4.029 -11.824 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.134 -1.884 -12.664 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.206 -3.869 -13.584 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.777 -5.139 -12.414 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.959 -3.560 -12.353 1.00 0.00 H new ATOM 283 N CYS A 60 16.898 -6.007 -10.741 1.00 0.00 N ATOM 284 CA CYS A 60 16.089 -7.210 -10.656 1.00 0.00 C ATOM 285 C CYS A 60 16.542 -8.171 -11.757 1.00 0.00 C ATOM 286 O CYS A 60 15.895 -8.277 -12.799 1.00 0.00 O ATOM 287 CB CYS A 60 14.595 -6.897 -10.752 1.00 0.00 C ATOM 288 SG CYS A 60 13.524 -7.935 -9.692 1.00 0.00 S ATOM 0 H CYS A 60 17.614 -6.025 -11.467 1.00 0.00 H new ATOM 0 HA CYS A 60 16.232 -7.679 -9.682 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.440 -5.851 -10.488 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.279 -7.014 -11.789 1.00 0.00 H new ATOM 0 HG CYS A 60 13.533 -9.158 -10.132 1.00 0.00 H new ATOM 293 N ASP A 61 17.651 -8.847 -11.492 1.00 0.00 N ATOM 294 CA ASP A 61 18.197 -9.795 -12.447 1.00 0.00 C ATOM 295 C ASP A 61 18.436 -11.136 -11.750 1.00 0.00 C ATOM 296 O ASP A 61 17.964 -11.351 -10.635 1.00 0.00 O ATOM 297 CB ASP A 61 19.535 -9.306 -13.004 1.00 0.00 C ATOM 298 CG ASP A 61 20.643 -9.130 -11.963 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.286 -8.989 -10.773 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.821 -9.140 -12.381 1.00 0.00 O ATOM 0 H ASP A 61 18.186 -8.756 -10.628 1.00 0.00 H new ATOM 0 HA ASP A 61 17.483 -9.900 -13.264 1.00 0.00 H new ATOM 0 HB2 ASP A 61 19.877 -10.013 -13.760 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.375 -8.353 -13.507 1.00 0.00 H new ATOM 305 N THR A 62 19.168 -12.001 -12.436 1.00 0.00 N ATOM 306 CA THR A 62 19.476 -13.314 -11.896 1.00 0.00 C ATOM 307 C THR A 62 20.232 -13.183 -10.572 1.00 0.00 C ATOM 308 O THR A 62 20.381 -14.159 -9.839 1.00 0.00 O ATOM 309 CB THR A 62 20.247 -14.095 -12.961 1.00 0.00 C ATOM 310 OG1 THR A 62 19.302 -15.044 -13.448 1.00 0.00 O ATOM 311 CG2 THR A 62 21.363 -14.954 -12.365 1.00 0.00 C ATOM 0 H THR A 62 19.557 -11.818 -13.361 1.00 0.00 H new ATOM 0 HA THR A 62 18.567 -13.868 -11.661 1.00 0.00 H new ATOM 0 HB THR A 62 20.672 -13.399 -13.684 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.719 -15.593 -14.145 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.878 -15.487 -13.164 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.072 -14.315 -11.839 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.935 -15.673 -11.666 1.00 0.00 H new ATOM 319 N SER A 63 20.691 -11.968 -10.308 1.00 0.00 N ATOM 320 CA SER A 63 21.428 -11.697 -9.086 1.00 0.00 C ATOM 321 C SER A 63 20.579 -10.846 -8.140 1.00 0.00 C ATOM 322 O SER A 63 21.112 -10.166 -7.264 1.00 0.00 O ATOM 323 CB SER A 63 22.754 -10.994 -9.387 1.00 0.00 C ATOM 324 OG SER A 63 23.682 -11.122 -8.313 1.00 0.00 O ATOM 0 H SER A 63 20.567 -11.161 -10.919 1.00 0.00 H new ATOM 0 HA SER A 63 21.653 -12.649 -8.604 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.189 -11.414 -10.294 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.568 -9.938 -9.582 1.00 0.00 H new ATOM 0 HG SER A 63 23.244 -10.876 -7.471 1.00 0.00 H new ATOM 330 N CYS A 64 19.272 -10.911 -8.348 1.00 0.00 N ATOM 331 CA CYS A 64 18.345 -10.154 -7.525 1.00 0.00 C ATOM 332 C CYS A 64 17.237 -11.101 -7.056 1.00 0.00 C ATOM 333 O CYS A 64 17.234 -11.590 -5.929 1.00 0.00 O ATOM 334 CB CYS A 64 17.781 -8.944 -8.274 1.00 0.00 C ATOM 335 SG CYS A 64 16.926 -7.719 -7.217 1.00 0.00 S ATOM 0 H CYS A 64 18.833 -11.476 -9.075 1.00 0.00 H new ATOM 0 HA CYS A 64 18.869 -9.751 -6.659 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.597 -8.445 -8.797 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.084 -9.297 -9.034 1.00 0.00 H new ATOM 0 HG CYS A 64 16.503 -6.733 -7.951 1.00 0.00 H new ATOM 340 N CYS A 65 16.286 -11.349 -7.960 1.00 0.00 N ATOM 341 CA CYS A 65 15.168 -12.226 -7.676 1.00 0.00 C ATOM 342 C CYS A 65 15.115 -13.338 -8.713 1.00 0.00 C ATOM 343 O CYS A 65 14.553 -14.392 -8.424 1.00 0.00 O ATOM 344 CB CYS A 65 13.873 -11.417 -7.683 1.00 0.00 C ATOM 345 SG CYS A 65 13.982 -10.137 -6.407 1.00 0.00 S ATOM 0 H CYS A 65 16.276 -10.948 -8.898 1.00 0.00 H new ATOM 0 HA CYS A 65 15.292 -12.677 -6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.716 -10.963 -8.661 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.020 -12.068 -7.493 1.00 0.00 H new ATOM 0 HG CYS A 65 14.940 -9.309 -6.703 1.00 0.00 H new ATOM 350 N GLN A 66 15.691 -13.091 -9.881 1.00 0.00 N ATOM 351 CA GLN A 66 15.695 -14.086 -10.939 1.00 0.00 C ATOM 352 C GLN A 66 16.804 -15.113 -10.698 1.00 0.00 C ATOM 353 O GLN A 66 17.032 -15.530 -9.563 1.00 0.00 O ATOM 354 CB GLN A 66 15.848 -13.428 -12.312 1.00 0.00 C ATOM 355 CG GLN A 66 15.304 -11.998 -12.297 1.00 0.00 C ATOM 356 CD GLN A 66 13.933 -11.939 -11.621 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.638 -11.055 -10.833 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.114 -12.925 -11.972 1.00 0.00 N ATOM 0 H GLN A 66 16.158 -12.216 -10.117 1.00 0.00 H new ATOM 0 HA GLN A 66 14.736 -14.604 -10.926 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.899 -13.418 -12.600 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.318 -14.015 -13.062 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.001 -11.346 -11.771 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.226 -11.624 -13.318 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.424 -13.633 -12.637 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.175 -12.974 -11.576 1.00 0.00 H new