USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 231 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 9 CYS SG : rot -78:sc= -0.205! USER MOD Set 1.2: A 29 CYS SG : rot 142:sc= -2.06! USER MOD Set 2.1: A 4 CYS SG : rot 162:sc= -0.669! USER MOD Set 2.2: A 19 CYS SG : rot -85:sc= -0.727! USER MOD Set 3.1: A 2 CYS SG : rot -87:sc= 0.0427! USER MOD Set 3.2: A 30 CYS SG : rot -118:sc= -6.3! USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.145 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 120:sc= -1.87 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.747 -0.113 0.736 1.00 0.00 N ATOM 2 CA ALA A 1 -2.338 -1.480 1.162 1.00 0.00 C ATOM 3 C ALA A 1 -1.462 -2.100 0.087 1.00 0.00 C ATOM 4 O ALA A 1 -1.083 -1.435 -0.877 1.00 0.00 O ATOM 5 CB ALA A 1 -3.585 -2.338 1.381 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.464 0.576 1.462 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.283 0.123 -0.165 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.779 -0.082 0.613 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.776 -1.424 2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.288 -3.339 1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.206 -1.886 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.151 -2.401 0.452 1.00 0.00 H new ATOM 13 N CYS A 2 -1.135 -3.379 0.260 1.00 0.00 N ATOM 14 CA CYS A 2 -0.294 -4.082 -0.706 1.00 0.00 C ATOM 15 C CYS A 2 -1.133 -4.958 -1.620 1.00 0.00 C ATOM 16 O CYS A 2 -1.931 -5.776 -1.162 1.00 0.00 O ATOM 17 CB CYS A 2 0.729 -4.954 0.020 1.00 0.00 C ATOM 18 SG CYS A 2 1.931 -3.895 0.866 1.00 0.00 S ATOM 0 H CYS A 2 -1.436 -3.946 1.053 1.00 0.00 H new ATOM 0 HA CYS A 2 0.221 -3.333 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.227 -5.600 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.238 -5.605 -0.691 1.00 0.00 H new ATOM 0 HG CYS A 2 2.899 -3.600 0.050 1.00 0.00 H new ATOM 24 N TYR A 3 -0.929 -4.787 -2.920 1.00 0.00 N ATOM 25 CA TYR A 3 -1.649 -5.569 -3.915 1.00 0.00 C ATOM 26 C TYR A 3 -0.842 -6.803 -4.281 1.00 0.00 C ATOM 27 O TYR A 3 0.386 -6.804 -4.188 1.00 0.00 O ATOM 28 CB TYR A 3 -1.896 -4.727 -5.169 1.00 0.00 C ATOM 29 CG TYR A 3 -2.838 -3.597 -4.835 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.335 -2.388 -4.342 1.00 0.00 C ATOM 31 CD2 TYR A 3 -4.217 -3.759 -5.018 1.00 0.00 C ATOM 32 CE1 TYR A 3 -3.210 -1.340 -4.032 1.00 0.00 C ATOM 33 CE2 TYR A 3 -5.092 -2.712 -4.707 1.00 0.00 C ATOM 34 CZ TYR A 3 -4.589 -1.503 -4.214 1.00 0.00 C ATOM 35 OH TYR A 3 -5.452 -0.471 -3.906 1.00 0.00 O ATOM 0 H TYR A 3 -0.270 -4.113 -3.310 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.608 -5.874 -3.497 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.953 -4.330 -5.546 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.319 -5.347 -5.959 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.272 -2.263 -4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.605 -4.692 -5.399 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.822 -0.406 -3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.155 -2.837 -4.848 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.373 -0.749 -4.092 1.00 0.00 H new ATOM 45 N CYS A 4 -1.536 -7.854 -4.698 1.00 0.00 N ATOM 46 CA CYS A 4 -0.871 -9.095 -5.077 1.00 0.00 C ATOM 47 C CYS A 4 -0.498 -9.038 -6.553 1.00 0.00 C ATOM 48 O CYS A 4 -1.149 -8.348 -7.338 1.00 0.00 O ATOM 49 CB CYS A 4 -1.800 -10.282 -4.803 1.00 0.00 C ATOM 50 SG CYS A 4 -2.710 -9.987 -3.266 1.00 0.00 S ATOM 0 H CYS A 4 -2.552 -7.873 -4.782 1.00 0.00 H new ATOM 0 HA CYS A 4 0.037 -9.221 -4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.496 -10.413 -5.632 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.220 -11.202 -4.725 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.746 -10.771 -3.218 1.00 0.00 H new ATOM 56 N ARG A 5 0.571 -9.742 -6.924 1.00 0.00 N ATOM 57 CA ARG A 5 1.043 -9.737 -8.313 1.00 0.00 C ATOM 58 C ARG A 5 1.275 -11.135 -8.818 1.00 0.00 C ATOM 59 O ARG A 5 1.247 -12.109 -8.076 1.00 0.00 O ATOM 60 CB ARG A 5 2.365 -8.946 -8.409 1.00 0.00 C ATOM 61 CG ARG A 5 2.396 -8.080 -9.684 1.00 0.00 C ATOM 62 CD ARG A 5 1.636 -6.770 -9.448 1.00 0.00 C ATOM 63 NE ARG A 5 1.639 -5.962 -10.660 1.00 0.00 N ATOM 64 CZ ARG A 5 0.777 -4.967 -10.825 1.00 0.00 C ATOM 65 NH1 ARG A 5 -0.106 -4.709 -9.900 1.00 0.00 N ATOM 66 NH2 ARG A 5 0.815 -4.251 -11.914 1.00 0.00 N ATOM 0 H ARG A 5 1.124 -10.319 -6.290 1.00 0.00 H new ATOM 0 HA ARG A 5 0.274 -9.268 -8.926 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.478 -8.311 -7.530 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.208 -9.637 -8.413 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.428 -7.866 -9.963 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.948 -8.625 -10.515 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.610 -6.985 -9.148 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.098 -6.215 -8.631 1.00 0.00 H new ATOM 0 HE ARG A 5 2.316 -6.165 -11.395 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.134 -5.272 -9.050 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.769 -3.944 -10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.506 -4.457 -12.636 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.154 -3.485 -12.044 1.00 0.00 H new ATOM 80 N ILE A 6 1.567 -11.195 -10.096 1.00 0.00 N ATOM 81 CA ILE A 6 1.884 -12.437 -10.752 1.00 0.00 C ATOM 82 C ILE A 6 3.400 -12.441 -10.853 1.00 0.00 C ATOM 83 O ILE A 6 4.007 -11.398 -10.632 1.00 0.00 O ATOM 84 CB ILE A 6 1.229 -12.480 -12.143 1.00 0.00 C ATOM 85 CG1 ILE A 6 0.960 -11.050 -12.615 1.00 0.00 C ATOM 86 CG2 ILE A 6 -0.099 -13.246 -12.080 1.00 0.00 C ATOM 87 CD1 ILE A 6 0.716 -11.065 -14.110 1.00 0.00 C ATOM 0 H ILE A 6 1.591 -10.381 -10.710 1.00 0.00 H new ATOM 0 HA ILE A 6 1.515 -13.309 -10.212 1.00 0.00 H new ATOM 0 HB ILE A 6 1.900 -12.985 -12.837 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.095 -10.638 -12.096 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.809 -10.409 -12.378 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.553 -13.269 -13.071 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.085 -14.265 -11.741 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.774 -12.748 -11.384 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.523 -10.050 -14.457 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.595 -11.461 -14.618 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.146 -11.694 -14.332 1.00 0.00 H new ATOM 99 N PRO A 7 4.023 -13.552 -11.119 1.00 0.00 N ATOM 100 CA PRO A 7 5.520 -13.645 -11.165 1.00 0.00 C ATOM 101 C PRO A 7 6.184 -12.529 -11.943 1.00 0.00 C ATOM 102 O PRO A 7 6.660 -12.708 -13.064 1.00 0.00 O ATOM 103 CB PRO A 7 5.743 -14.993 -11.823 1.00 0.00 C ATOM 104 CG PRO A 7 4.583 -15.800 -11.370 1.00 0.00 C ATOM 105 CD PRO A 7 3.398 -14.854 -11.404 1.00 0.00 C ATOM 0 HA PRO A 7 5.965 -13.548 -10.175 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.773 -14.909 -12.909 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.688 -15.439 -11.512 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.421 -16.657 -12.024 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.745 -16.192 -10.366 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.900 -14.862 -12.374 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.648 -15.116 -10.658 1.00 0.00 H new ATOM 113 N ALA A 8 6.210 -11.381 -11.298 1.00 0.00 N ATOM 114 CA ALA A 8 6.808 -10.197 -11.850 1.00 0.00 C ATOM 115 C ALA A 8 6.774 -9.105 -10.802 1.00 0.00 C ATOM 116 O ALA A 8 5.707 -8.579 -10.495 1.00 0.00 O ATOM 117 CB ALA A 8 6.021 -9.757 -13.075 1.00 0.00 C ATOM 0 H ALA A 8 5.812 -11.249 -10.368 1.00 0.00 H new ATOM 0 HA ALA A 8 7.839 -10.398 -12.142 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.474 -8.859 -13.495 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.034 -10.552 -13.820 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.991 -9.544 -12.789 1.00 0.00 H new ATOM 123 N CYS A 9 7.926 -8.751 -10.253 1.00 0.00 N ATOM 124 CA CYS A 9 7.946 -7.701 -9.254 1.00 0.00 C ATOM 125 C CYS A 9 7.694 -6.382 -9.955 1.00 0.00 C ATOM 126 O CYS A 9 8.575 -5.529 -10.078 1.00 0.00 O ATOM 127 CB CYS A 9 9.276 -7.691 -8.503 1.00 0.00 C ATOM 128 SG CYS A 9 9.183 -8.859 -7.124 1.00 0.00 S ATOM 0 H CYS A 9 8.832 -9.162 -10.475 1.00 0.00 H new ATOM 0 HA CYS A 9 7.168 -7.873 -8.510 1.00 0.00 H new ATOM 0 HB2 CYS A 9 10.090 -7.965 -9.175 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.492 -6.689 -8.133 1.00 0.00 H new ATOM 0 HG CYS A 9 8.519 -8.321 -6.144 1.00 0.00 H new ATOM 134 N ILE A 10 6.469 -6.255 -10.438 1.00 0.00 N ATOM 135 CA ILE A 10 6.037 -5.084 -11.168 1.00 0.00 C ATOM 136 C ILE A 10 5.952 -3.873 -10.245 1.00 0.00 C ATOM 137 O ILE A 10 6.011 -2.730 -10.697 1.00 0.00 O ATOM 138 CB ILE A 10 4.672 -5.378 -11.792 1.00 0.00 C ATOM 139 CG1 ILE A 10 4.827 -6.520 -12.808 1.00 0.00 C ATOM 140 CG2 ILE A 10 4.138 -4.127 -12.494 1.00 0.00 C ATOM 141 CD1 ILE A 10 3.472 -7.200 -13.063 1.00 0.00 C ATOM 0 H ILE A 10 5.746 -6.967 -10.332 1.00 0.00 H new ATOM 0 HA ILE A 10 6.760 -4.852 -11.950 1.00 0.00 H new ATOM 0 HB ILE A 10 3.967 -5.669 -11.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.227 -6.130 -13.744 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.544 -7.252 -12.435 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.166 -4.345 -12.936 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.035 -3.319 -11.769 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.833 -3.825 -13.277 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.600 -8.007 -13.785 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.088 -7.608 -12.128 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.766 -6.469 -13.457 1.00 0.00 H new ATOM 153 N ALA A 11 5.808 -4.134 -8.947 1.00 0.00 N ATOM 154 CA ALA A 11 5.708 -3.062 -7.959 1.00 0.00 C ATOM 155 C ALA A 11 7.094 -2.572 -7.530 1.00 0.00 C ATOM 156 O ALA A 11 7.327 -1.369 -7.411 1.00 0.00 O ATOM 157 CB ALA A 11 4.939 -3.569 -6.735 1.00 0.00 C ATOM 0 H ALA A 11 5.758 -5.075 -8.556 1.00 0.00 H new ATOM 0 HA ALA A 11 5.178 -2.225 -8.412 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.863 -2.771 -5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.939 -3.880 -7.037 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.467 -4.417 -6.299 1.00 0.00 H new ATOM 163 N GLY A 12 8.005 -3.517 -7.290 1.00 0.00 N ATOM 164 CA GLY A 12 9.368 -3.183 -6.860 1.00 0.00 C ATOM 165 C GLY A 12 9.599 -3.622 -5.415 1.00 0.00 C ATOM 166 O GLY A 12 10.207 -2.900 -4.623 1.00 0.00 O ATOM 0 H GLY A 12 7.827 -4.517 -7.385 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.091 -3.671 -7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.531 -2.109 -6.950 1.00 0.00 H new ATOM 170 N GLU A 13 9.105 -4.814 -5.081 1.00 0.00 N ATOM 171 CA GLU A 13 9.245 -5.365 -3.731 1.00 0.00 C ATOM 172 C GLU A 13 9.375 -6.885 -3.801 1.00 0.00 C ATOM 173 O GLU A 13 9.503 -7.446 -4.884 1.00 0.00 O ATOM 174 CB GLU A 13 8.054 -4.967 -2.860 1.00 0.00 C ATOM 175 CG GLU A 13 6.779 -5.606 -3.399 1.00 0.00 C ATOM 176 CD GLU A 13 5.579 -5.064 -2.640 1.00 0.00 C ATOM 177 OE1 GLU A 13 5.296 -3.889 -2.794 1.00 0.00 O ATOM 178 OE2 GLU A 13 4.963 -5.828 -1.913 1.00 0.00 O ATOM 0 H GLU A 13 8.602 -5.420 -5.729 1.00 0.00 H new ATOM 0 HA GLU A 13 10.147 -4.955 -3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.223 -5.284 -1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.949 -3.882 -2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.675 -5.394 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.830 -6.690 -3.293 1.00 0.00 H new ATOM 185 N ARG A 14 9.385 -7.546 -2.645 1.00 0.00 N ATOM 186 CA ARG A 14 9.549 -9.005 -2.599 1.00 0.00 C ATOM 187 C ARG A 14 8.222 -9.726 -2.389 1.00 0.00 C ATOM 188 O ARG A 14 7.315 -9.208 -1.737 1.00 0.00 O ATOM 189 CB ARG A 14 10.475 -9.365 -1.442 1.00 0.00 C ATOM 190 CG ARG A 14 11.866 -8.788 -1.704 1.00 0.00 C ATOM 191 CD ARG A 14 12.770 -9.093 -0.512 1.00 0.00 C ATOM 192 NE ARG A 14 12.309 -8.361 0.663 1.00 0.00 N ATOM 193 CZ ARG A 14 12.512 -7.052 0.780 1.00 0.00 C ATOM 194 NH1 ARG A 14 13.153 -6.406 -0.156 1.00 0.00 N ATOM 195 NH2 ARG A 14 12.073 -6.414 1.831 1.00 0.00 N ATOM 0 H ARG A 14 9.283 -7.102 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 14 9.964 -9.320 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.076 -8.971 -0.507 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.534 -10.448 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.286 -9.218 -2.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.802 -7.711 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.768 -10.164 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.798 -8.815 -0.744 1.00 0.00 H new ATOM 0 HE ARG A 14 11.823 -8.862 1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.498 -6.905 -0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.309 -5.402 -0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.574 -6.920 2.563 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.229 -5.410 1.920 1.00 0.00 H new ATOM 209 N ARG A 15 8.129 -10.942 -2.938 1.00 0.00 N ATOM 210 CA ARG A 15 6.922 -11.759 -2.803 1.00 0.00 C ATOM 211 C ARG A 15 7.035 -12.653 -1.566 1.00 0.00 C ATOM 212 O ARG A 15 8.030 -13.354 -1.381 1.00 0.00 O ATOM 213 CB ARG A 15 6.729 -12.623 -4.054 1.00 0.00 C ATOM 214 CG ARG A 15 7.941 -13.536 -4.261 1.00 0.00 C ATOM 215 CD ARG A 15 7.814 -14.248 -5.607 1.00 0.00 C ATOM 216 NE ARG A 15 8.950 -15.145 -5.816 1.00 0.00 N ATOM 217 CZ ARG A 15 8.920 -16.417 -5.423 1.00 0.00 C ATOM 218 NH1 ARG A 15 7.849 -16.907 -4.857 1.00 0.00 N ATOM 219 NH2 ARG A 15 9.964 -17.178 -5.608 1.00 0.00 N ATOM 0 H ARG A 15 8.875 -11.380 -3.479 1.00 0.00 H new ATOM 0 HA ARG A 15 6.060 -11.101 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.825 -13.224 -3.953 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.592 -11.985 -4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.860 -12.951 -4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.002 -14.267 -3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.884 -14.815 -5.640 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.769 -13.514 -6.412 1.00 0.00 H new ATOM 0 HE ARG A 15 9.788 -14.787 -6.275 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.031 -16.315 -4.714 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.831 -17.882 -4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.800 -16.798 -6.052 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.944 -18.153 -5.308 1.00 0.00 H new ATOM 233 N TYR A 16 6.016 -12.618 -0.716 1.00 0.00 N ATOM 234 CA TYR A 16 6.009 -13.431 0.499 1.00 0.00 C ATOM 235 C TYR A 16 4.585 -13.849 0.833 1.00 0.00 C ATOM 236 O TYR A 16 4.208 -15.007 0.655 1.00 0.00 O ATOM 237 CB TYR A 16 6.607 -12.642 1.665 1.00 0.00 C ATOM 238 CG TYR A 16 6.584 -13.494 2.914 1.00 0.00 C ATOM 239 CD1 TYR A 16 7.537 -14.505 3.091 1.00 0.00 C ATOM 240 CD2 TYR A 16 5.608 -13.275 3.895 1.00 0.00 C ATOM 241 CE1 TYR A 16 7.515 -15.294 4.248 1.00 0.00 C ATOM 242 CE2 TYR A 16 5.586 -14.064 5.052 1.00 0.00 C ATOM 243 CZ TYR A 16 6.540 -15.074 5.227 1.00 0.00 C ATOM 244 OH TYR A 16 6.519 -15.851 6.368 1.00 0.00 O ATOM 0 H TYR A 16 5.186 -12.039 -0.843 1.00 0.00 H new ATOM 0 HA TYR A 16 6.613 -14.322 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.630 -12.347 1.432 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.040 -11.725 1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.289 -14.676 2.335 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.872 -12.497 3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.251 -16.073 4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.834 -13.894 5.808 1.00 0.00 H new ATOM 0 HH TYR A 16 5.779 -15.566 6.944 1.00 0.00 H new ATOM 254 N GLY A 17 3.790 -12.891 1.301 1.00 0.00 N ATOM 255 CA GLY A 17 2.396 -13.160 1.638 1.00 0.00 C ATOM 256 C GLY A 17 1.522 -12.966 0.405 1.00 0.00 C ATOM 257 O GLY A 17 0.910 -11.913 0.228 1.00 0.00 O ATOM 0 H GLY A 17 4.085 -11.927 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.292 -14.179 2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.069 -12.493 2.436 1.00 0.00 H new ATOM 261 N THR A 18 1.479 -13.986 -0.453 1.00 0.00 N ATOM 262 CA THR A 18 0.688 -13.918 -1.684 1.00 0.00 C ATOM 263 C THR A 18 -0.518 -14.850 -1.601 1.00 0.00 C ATOM 264 O THR A 18 -0.534 -15.804 -0.823 1.00 0.00 O ATOM 265 CB THR A 18 1.570 -14.292 -2.893 1.00 0.00 C ATOM 266 OG1 THR A 18 0.991 -13.771 -4.080 1.00 0.00 O ATOM 267 CG2 THR A 18 1.694 -15.818 -3.011 1.00 0.00 C ATOM 0 H THR A 18 1.979 -14.865 -0.320 1.00 0.00 H new ATOM 0 HA THR A 18 0.323 -12.899 -1.810 1.00 0.00 H new ATOM 0 HB THR A 18 2.564 -13.867 -2.750 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.620 -13.151 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.319 -16.067 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.147 -16.217 -2.104 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.704 -16.254 -3.145 1.00 0.00 H new ATOM 275 N CYS A 19 -1.521 -14.561 -2.421 1.00 0.00 N ATOM 276 CA CYS A 19 -2.742 -15.361 -2.467 1.00 0.00 C ATOM 277 C CYS A 19 -2.684 -16.300 -3.670 1.00 0.00 C ATOM 278 O CYS A 19 -2.076 -15.974 -4.690 1.00 0.00 O ATOM 279 CB CYS A 19 -3.956 -14.423 -2.577 1.00 0.00 C ATOM 280 SG CYS A 19 -3.458 -12.902 -3.425 1.00 0.00 S ATOM 0 H CYS A 19 -1.513 -13.773 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.835 -15.957 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.761 -14.913 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.342 -14.191 -1.585 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.947 -12.073 -2.564 1.00 0.00 H new ATOM 286 N ILE A 20 -3.309 -17.468 -3.545 1.00 0.00 N ATOM 287 CA ILE A 20 -3.306 -18.445 -4.631 1.00 0.00 C ATOM 288 C ILE A 20 -4.553 -18.286 -5.492 1.00 0.00 C ATOM 289 O ILE A 20 -5.678 -18.438 -5.014 1.00 0.00 O ATOM 290 CB ILE A 20 -3.264 -19.863 -4.056 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.217 -19.934 -2.937 1.00 0.00 C ATOM 292 CG2 ILE A 20 -2.905 -20.858 -5.163 1.00 0.00 C ATOM 293 CD1 ILE A 20 -0.869 -19.408 -3.442 1.00 0.00 C ATOM 0 H ILE A 20 -3.819 -17.759 -2.711 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.423 -18.275 -5.248 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.243 -20.116 -3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.548 -19.346 -2.081 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.109 -20.963 -2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.876 -21.866 -4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.655 -20.810 -5.952 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.928 -20.606 -5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.133 -19.463 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.534 -20.014 -4.284 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.980 -18.372 -3.762 1.00 0.00 H new ATOM 305 N TYR A 21 -4.339 -17.981 -6.770 1.00 0.00 N ATOM 306 CA TYR A 21 -5.438 -17.800 -7.720 1.00 0.00 C ATOM 307 C TYR A 21 -5.172 -18.616 -8.983 1.00 0.00 C ATOM 308 O TYR A 21 -4.032 -18.726 -9.435 1.00 0.00 O ATOM 309 CB TYR A 21 -5.587 -16.310 -8.072 1.00 0.00 C ATOM 310 CG TYR A 21 -6.334 -15.595 -6.966 1.00 0.00 C ATOM 311 CD1 TYR A 21 -7.695 -15.857 -6.769 1.00 0.00 C ATOM 312 CD2 TYR A 21 -5.673 -14.676 -6.143 1.00 0.00 C ATOM 313 CE1 TYR A 21 -8.395 -15.200 -5.751 1.00 0.00 C ATOM 314 CE2 TYR A 21 -6.374 -14.019 -5.125 1.00 0.00 C ATOM 315 CZ TYR A 21 -7.734 -14.281 -4.929 1.00 0.00 C ATOM 316 OH TYR A 21 -8.423 -13.633 -3.925 1.00 0.00 O ATOM 0 H TYR A 21 -3.411 -17.853 -7.174 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.365 -18.148 -7.264 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.604 -15.859 -8.210 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.123 -16.201 -9.015 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.205 -16.567 -7.403 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.623 -14.474 -6.293 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.445 -15.402 -5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.864 -13.309 -4.490 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.815 -13.030 -3.448 1.00 0.00 H new ATOM 326 N GLN A 22 -6.232 -19.196 -9.537 1.00 0.00 N ATOM 327 CA GLN A 22 -6.110 -20.013 -10.742 1.00 0.00 C ATOM 328 C GLN A 22 -5.112 -21.148 -10.523 1.00 0.00 C ATOM 329 O GLN A 22 -4.705 -21.820 -11.472 1.00 0.00 O ATOM 330 CB GLN A 22 -5.663 -19.148 -11.924 1.00 0.00 C ATOM 331 CG GLN A 22 -6.785 -18.177 -12.301 1.00 0.00 C ATOM 332 CD GLN A 22 -6.322 -17.254 -13.423 1.00 0.00 C ATOM 333 OE1 GLN A 22 -5.390 -16.471 -13.239 1.00 0.00 O ATOM 334 NE2 GLN A 22 -6.921 -17.298 -14.582 1.00 0.00 N ATOM 0 H GLN A 22 -7.182 -19.117 -9.174 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.086 -20.444 -10.964 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.761 -18.594 -11.662 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.413 -19.780 -12.776 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.667 -18.733 -12.618 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.075 -17.588 -11.431 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.693 -17.947 -14.733 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.617 -16.683 -15.337 1.00 0.00 H new ATOM 343 N GLY A 23 -4.734 -21.363 -9.266 1.00 0.00 N ATOM 344 CA GLY A 23 -3.794 -22.429 -8.927 1.00 0.00 C ATOM 345 C GLY A 23 -2.357 -22.028 -9.244 1.00 0.00 C ATOM 346 O GLY A 23 -1.423 -22.794 -9.005 1.00 0.00 O ATOM 0 H GLY A 23 -5.061 -20.817 -8.469 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.881 -22.669 -7.867 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.051 -23.332 -9.480 1.00 0.00 H new ATOM 350 N ARG A 24 -2.185 -20.823 -9.784 1.00 0.00 N ATOM 351 CA ARG A 24 -0.854 -20.324 -10.133 1.00 0.00 C ATOM 352 C ARG A 24 -0.269 -19.510 -8.982 1.00 0.00 C ATOM 353 O ARG A 24 -1.005 -18.886 -8.217 1.00 0.00 O ATOM 354 CB ARG A 24 -0.944 -19.456 -11.389 1.00 0.00 C ATOM 355 CG ARG A 24 -1.419 -20.318 -12.562 1.00 0.00 C ATOM 356 CD ARG A 24 -1.594 -19.444 -13.805 1.00 0.00 C ATOM 357 NE ARG A 24 -0.303 -18.914 -14.235 1.00 0.00 N ATOM 358 CZ ARG A 24 0.494 -19.607 -15.045 1.00 0.00 C ATOM 359 NH1 ARG A 24 0.133 -20.790 -15.463 1.00 0.00 N ATOM 360 NH2 ARG A 24 1.638 -19.104 -15.420 1.00 0.00 N ATOM 0 H ARG A 24 -2.946 -20.176 -9.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.200 -21.174 -10.325 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.636 -18.629 -11.226 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.029 -19.018 -11.614 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.696 -21.109 -12.761 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.362 -20.803 -12.311 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.041 -20.028 -14.609 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.278 -18.624 -13.588 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.006 -17.995 -13.908 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.761 -21.184 -15.169 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.745 -21.320 -16.084 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.921 -18.180 -15.092 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.249 -19.634 -16.041 1.00 0.00 H new ATOM 374 N LEU A 25 1.057 -19.517 -8.861 1.00 0.00 N ATOM 375 CA LEU A 25 1.717 -18.770 -7.793 1.00 0.00 C ATOM 376 C LEU A 25 1.762 -17.287 -8.135 1.00 0.00 C ATOM 377 O LEU A 25 2.010 -16.908 -9.279 1.00 0.00 O ATOM 378 CB LEU A 25 3.145 -19.297 -7.575 1.00 0.00 C ATOM 379 CG LEU A 25 3.102 -20.576 -6.729 1.00 0.00 C ATOM 380 CD1 LEU A 25 2.328 -21.662 -7.480 1.00 0.00 C ATOM 381 CD2 LEU A 25 4.529 -21.061 -6.464 1.00 0.00 C ATOM 0 H LEU A 25 1.688 -20.025 -9.481 1.00 0.00 H new ATOM 0 HA LEU A 25 1.146 -18.905 -6.875 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.618 -19.501 -8.536 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.750 -18.540 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 25 2.606 -20.366 -5.781 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.298 -22.570 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.311 -21.319 -7.670 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.823 -21.872 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.499 -21.970 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.024 -21.270 -7.412 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.082 -20.290 -5.928 1.00 0.00 H new ATOM 393 N TRP A 26 1.517 -16.454 -7.130 1.00 0.00 N ATOM 394 CA TRP A 26 1.521 -15.002 -7.310 1.00 0.00 C ATOM 395 C TRP A 26 2.714 -14.385 -6.628 1.00 0.00 C ATOM 396 O TRP A 26 3.071 -14.749 -5.509 1.00 0.00 O ATOM 397 CB TRP A 26 0.262 -14.390 -6.670 1.00 0.00 C ATOM 398 CG TRP A 26 -0.860 -14.384 -7.658 1.00 0.00 C ATOM 399 CD1 TRP A 26 -1.301 -15.464 -8.343 1.00 0.00 C ATOM 400 CD2 TRP A 26 -1.685 -13.264 -8.079 1.00 0.00 C ATOM 401 NE1 TRP A 26 -2.347 -15.076 -9.161 1.00 0.00 N ATOM 402 CE2 TRP A 26 -2.621 -13.730 -9.034 1.00 0.00 C ATOM 403 CE3 TRP A 26 -1.715 -11.908 -7.731 1.00 0.00 C ATOM 404 CZ2 TRP A 26 -3.553 -12.873 -9.622 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -2.650 -11.040 -8.320 1.00 0.00 C ATOM 406 CH2 TRP A 26 -3.568 -11.523 -9.264 1.00 0.00 C ATOM 0 H TRP A 26 1.312 -16.758 -6.178 1.00 0.00 H new ATOM 0 HA TRP A 26 1.552 -14.802 -8.381 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.023 -14.962 -5.787 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.470 -13.373 -6.337 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.902 -16.465 -8.264 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.853 -15.707 -9.782 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.014 -11.526 -7.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.257 -13.251 -10.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.662 -9.996 -8.044 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.285 -10.852 -9.713 1.00 0.00 H new ATOM 417 N ALA A 27 3.263 -13.383 -7.273 1.00 0.00 N ATOM 418 CA ALA A 27 4.345 -12.637 -6.687 1.00 0.00 C ATOM 419 C ALA A 27 3.681 -11.554 -5.860 1.00 0.00 C ATOM 420 O ALA A 27 3.009 -10.689 -6.412 1.00 0.00 O ATOM 421 CB ALA A 27 5.222 -12.023 -7.795 1.00 0.00 C ATOM 0 H ALA A 27 2.978 -13.068 -8.200 1.00 0.00 H new ATOM 0 HA ALA A 27 4.997 -13.262 -6.077 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.038 -11.460 -7.343 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.631 -12.818 -8.418 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.618 -11.355 -8.409 1.00 0.00 H new ATOM 427 N PHE A 28 3.825 -11.583 -4.549 1.00 0.00 N ATOM 428 CA PHE A 28 3.168 -10.556 -3.769 1.00 0.00 C ATOM 429 C PHE A 28 3.973 -9.288 -3.932 1.00 0.00 C ATOM 430 O PHE A 28 5.017 -9.090 -3.311 1.00 0.00 O ATOM 431 CB PHE A 28 3.063 -10.994 -2.302 1.00 0.00 C ATOM 432 CG PHE A 28 2.866 -9.802 -1.391 1.00 0.00 C ATOM 433 CD1 PHE A 28 1.584 -9.283 -1.178 1.00 0.00 C ATOM 434 CD2 PHE A 28 3.971 -9.224 -0.754 1.00 0.00 C ATOM 435 CE1 PHE A 28 1.408 -8.186 -0.325 1.00 0.00 C ATOM 436 CE2 PHE A 28 3.795 -8.126 0.096 1.00 0.00 C ATOM 437 CZ PHE A 28 2.513 -7.607 0.311 1.00 0.00 C ATOM 0 H PHE A 28 4.364 -12.271 -4.023 1.00 0.00 H new ATOM 0 HA PHE A 28 2.148 -10.383 -4.112 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.230 -11.687 -2.185 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.967 -11.531 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.732 -9.728 -1.670 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.960 -9.626 -0.919 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.419 -7.786 -0.158 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.648 -7.680 0.586 1.00 0.00 H new ATOM 0 HZ PHE A 28 2.376 -6.760 0.967 1.00 0.00 H new ATOM 447 N CYS A 29 3.458 -8.444 -4.817 1.00 0.00 N ATOM 448 CA CYS A 29 4.084 -7.181 -5.148 1.00 0.00 C ATOM 449 C CYS A 29 2.994 -6.119 -5.333 1.00 0.00 C ATOM 450 O CYS A 29 2.069 -6.297 -6.125 1.00 0.00 O ATOM 451 CB CYS A 29 4.935 -7.369 -6.417 1.00 0.00 C ATOM 452 SG CYS A 29 6.675 -7.608 -5.954 1.00 0.00 S ATOM 0 H CYS A 29 2.591 -8.622 -5.324 1.00 0.00 H new ATOM 0 HA CYS A 29 4.743 -6.844 -4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.577 -8.229 -6.983 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.837 -6.498 -7.065 1.00 0.00 H new ATOM 0 HG CYS A 29 7.218 -8.486 -6.744 1.00 0.00 H new ATOM 458 N CYS A 30 3.098 -5.031 -4.566 1.00 0.00 N ATOM 459 CA CYS A 30 2.106 -3.954 -4.615 1.00 0.00 C ATOM 460 C CYS A 30 1.975 -3.374 -6.021 1.00 0.00 C ATOM 461 O CYS A 30 2.172 -2.179 -6.166 1.00 0.00 O ATOM 462 CB CYS A 30 2.502 -2.843 -3.641 1.00 0.00 C ATOM 463 SG CYS A 30 2.782 -3.553 -2.001 1.00 0.00 S ATOM 464 OXT CYS A 30 1.676 -4.128 -6.930 1.00 0.00 O ATOM 0 H CYS A 30 3.858 -4.873 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 30 1.142 -4.375 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.404 -2.342 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.716 -2.089 -3.594 1.00 0.00 H new ATOM 0 HG CYS A 30 1.937 -3.041 -1.156 1.00 0.00 H new TER 470 CYS A 30