USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 1 ALA N :NH3+ 154:sc= 0.319 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.223 USER MOD Single : A 3 SER OG : rot 75:sc= 1.15 USER MOD Single : A 4 LYS NZ :NH3+ 154:sc= 0.577 (180deg=-0.798) USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= 1.08 (180deg=1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.091 -10.308 -0.583 1.00 0.00 N ATOM 2 CA ALA A 1 3.386 -9.812 -1.110 1.00 0.00 C ATOM 3 C ALA A 1 3.507 -8.326 -0.840 1.00 0.00 C ATOM 4 O ALA A 1 2.534 -7.696 -0.447 1.00 0.00 O ATOM 5 CB ALA A 1 3.499 -10.096 -2.601 1.00 0.00 C ATOM 0 H1 ALA A 1 1.800 -11.153 -1.116 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.196 -10.552 0.423 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.368 -9.568 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 1 4.200 -10.332 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.455 -9.725 -2.971 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.436 -11.171 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.687 -9.596 -3.129 1.00 0.00 H new ATOM 13 N CYS A 2 4.682 -7.767 -1.051 1.00 0.00 N ATOM 14 CA CYS A 2 4.878 -6.346 -0.823 1.00 0.00 C ATOM 15 C CYS A 2 4.527 -5.572 -2.085 1.00 0.00 C ATOM 16 O CYS A 2 5.008 -5.880 -3.177 1.00 0.00 O ATOM 17 CB CYS A 2 6.310 -6.057 -0.372 1.00 0.00 C ATOM 18 SG CYS A 2 7.605 -6.346 -1.617 1.00 0.00 S ATOM 0 H CYS A 2 5.509 -8.267 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 2 4.216 -6.020 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.367 -5.017 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.527 -6.673 0.501 1.00 0.00 H new ATOM 23 N SER A 3 3.650 -4.597 -1.929 1.00 0.00 N ATOM 24 CA SER A 3 3.190 -3.793 -3.044 1.00 0.00 C ATOM 25 C SER A 3 4.231 -2.762 -3.467 1.00 0.00 C ATOM 26 O SER A 3 4.919 -2.167 -2.632 1.00 0.00 O ATOM 27 CB SER A 3 1.876 -3.111 -2.666 1.00 0.00 C ATOM 28 OG SER A 3 1.952 -2.549 -1.364 1.00 0.00 O ATOM 0 H SER A 3 3.239 -4.342 -1.031 1.00 0.00 H new ATOM 0 HA SER A 3 3.028 -4.450 -3.899 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.646 -2.330 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.061 -3.834 -2.707 1.00 0.00 H new ATOM 0 HG SER A 3 2.491 -1.731 -1.392 1.00 0.00 H new ATOM 34 N LYS A 4 4.324 -2.551 -4.772 1.00 0.00 N ATOM 35 CA LYS A 4 5.250 -1.583 -5.341 1.00 0.00 C ATOM 36 C LYS A 4 4.713 -0.172 -5.106 1.00 0.00 C ATOM 37 O LYS A 4 3.518 0.004 -4.875 1.00 0.00 O ATOM 38 CB LYS A 4 5.450 -1.855 -6.836 1.00 0.00 C ATOM 39 CG LYS A 4 6.678 -2.701 -7.175 1.00 0.00 C ATOM 40 CD LYS A 4 6.812 -3.959 -6.314 1.00 0.00 C ATOM 41 CE LYS A 4 5.599 -4.880 -6.404 1.00 0.00 C ATOM 42 NZ LYS A 4 5.231 -5.213 -7.806 1.00 0.00 N ATOM 0 H LYS A 4 3.761 -3.045 -5.465 1.00 0.00 H new ATOM 0 HA LYS A 4 6.221 -1.675 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.563 -2.357 -7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.528 -0.901 -7.357 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.630 -2.992 -8.224 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.573 -2.091 -7.054 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.701 -4.509 -6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.962 -3.666 -5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.807 -5.801 -5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.750 -4.404 -5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.736 -6.127 -7.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.607 -4.473 -8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.092 -5.272 -8.386 1.00 0.00 H new ATOM 56 N LYS A 5 5.597 0.820 -5.121 1.00 0.00 N ATOM 57 CA LYS A 5 5.194 2.201 -4.857 1.00 0.00 C ATOM 58 C LYS A 5 3.985 2.642 -5.672 1.00 0.00 C ATOM 59 O LYS A 5 2.902 2.806 -5.143 1.00 0.00 O ATOM 60 CB LYS A 5 6.357 3.176 -5.074 1.00 0.00 C ATOM 61 CG LYS A 5 5.923 4.632 -4.994 1.00 0.00 C ATOM 62 CD LYS A 5 7.032 5.545 -4.511 1.00 0.00 C ATOM 63 CE LYS A 5 6.563 6.991 -4.481 1.00 0.00 C ATOM 64 NZ LYS A 5 7.316 7.795 -3.483 1.00 0.00 N ATOM 0 H LYS A 5 6.592 0.697 -5.312 1.00 0.00 H new ATOM 0 HA LYS A 5 4.900 2.224 -3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.127 2.989 -4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.807 2.988 -6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.588 4.962 -5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.069 4.716 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.352 5.241 -3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.898 5.452 -5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.684 7.433 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.499 7.023 -4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.184 8.807 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.964 7.581 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.327 7.560 -3.540 1.00 0.00 H new ATOM 78 N TRP A 6 4.150 2.838 -6.950 1.00 0.00 N ATOM 79 CA TRP A 6 3.039 3.279 -7.773 1.00 0.00 C ATOM 80 C TRP A 6 2.145 2.102 -8.139 1.00 0.00 C ATOM 81 O TRP A 6 1.519 2.079 -9.197 1.00 0.00 O ATOM 82 CB TRP A 6 3.562 3.999 -9.016 1.00 0.00 C ATOM 83 CG TRP A 6 4.719 4.920 -8.728 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.038 4.572 -8.655 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.663 6.326 -8.446 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.806 5.676 -8.383 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.987 6.764 -8.250 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.629 7.259 -8.355 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.300 8.092 -7.968 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.939 8.576 -8.072 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.265 8.982 -7.884 1.00 0.00 C ATOM 0 H TRP A 6 5.030 2.704 -7.448 1.00 0.00 H new ATOM 0 HA TRP A 6 2.432 3.985 -7.206 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.871 3.258 -9.754 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.751 4.574 -9.463 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.421 3.572 -8.792 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.822 5.684 -8.294 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.603 6.957 -8.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.323 8.407 -7.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.145 9.304 -7.995 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.475 10.019 -7.668 1.00 0.00 H new ATOM 102 N GLU A 7 2.083 1.136 -7.235 1.00 0.00 N ATOM 103 CA GLU A 7 1.256 -0.040 -7.427 1.00 0.00 C ATOM 104 C GLU A 7 0.070 0.025 -6.471 1.00 0.00 C ATOM 105 O GLU A 7 0.202 0.503 -5.342 1.00 0.00 O ATOM 106 CB GLU A 7 2.087 -1.299 -7.191 1.00 0.00 C ATOM 107 CG GLU A 7 1.481 -2.579 -7.734 1.00 0.00 C ATOM 108 CD GLU A 7 2.429 -3.748 -7.571 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.760 -4.087 -6.418 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.891 -4.303 -8.591 1.00 0.00 O ATOM 0 H GLU A 7 2.600 1.147 -6.356 1.00 0.00 H new ATOM 0 HA GLU A 7 0.879 -0.072 -8.449 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.068 -1.159 -7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.245 -1.416 -6.119 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.546 -2.791 -7.214 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.237 -2.450 -8.789 1.00 0.00 H new ATOM 117 N TYR A 8 -1.085 -0.431 -6.936 1.00 0.00 N ATOM 118 CA TYR A 8 -2.306 -0.413 -6.135 1.00 0.00 C ATOM 119 C TYR A 8 -2.136 -1.220 -4.850 1.00 0.00 C ATOM 120 O TYR A 8 -1.617 -2.336 -4.867 1.00 0.00 O ATOM 121 CB TYR A 8 -3.472 -0.973 -6.961 1.00 0.00 C ATOM 122 CG TYR A 8 -4.755 -1.172 -6.180 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.396 -0.104 -5.566 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.326 -2.433 -6.063 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.567 -0.287 -4.856 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.498 -2.624 -5.356 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.113 -1.548 -4.754 1.00 0.00 C ATOM 128 OH TYR A 8 -8.280 -1.734 -4.048 1.00 0.00 O ATOM 0 H TYR A 8 -1.204 -0.821 -7.871 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.520 0.619 -5.856 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.669 -0.297 -7.793 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.171 -1.928 -7.391 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.972 0.886 -5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.846 -3.279 -6.533 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.052 0.554 -4.383 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.929 -3.611 -5.276 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.531 -2.681 -4.074 1.00 0.00 H new ATOM 138 N CYS A 9 -2.580 -0.649 -3.742 1.00 0.00 N ATOM 139 CA CYS A 9 -2.479 -1.307 -2.452 1.00 0.00 C ATOM 140 C CYS A 9 -3.599 -0.845 -1.528 1.00 0.00 C ATOM 141 O CYS A 9 -4.173 0.228 -1.720 1.00 0.00 O ATOM 142 CB CYS A 9 -1.120 -1.017 -1.808 1.00 0.00 C ATOM 143 SG CYS A 9 -0.832 0.744 -1.433 1.00 0.00 S ATOM 0 H CYS A 9 -3.015 0.273 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.573 -2.382 -2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.038 -1.592 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.332 -1.369 -2.474 1.00 0.00 H new ATOM 148 N ILE A 10 -3.894 -1.661 -0.526 1.00 0.00 N ATOM 149 CA ILE A 10 -4.926 -1.358 0.452 1.00 0.00 C ATOM 150 C ILE A 10 -4.512 -1.897 1.814 1.00 0.00 C ATOM 151 O ILE A 10 -3.853 -2.934 1.899 1.00 0.00 O ATOM 152 CB ILE A 10 -6.315 -1.929 0.051 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.186 -3.268 -0.691 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.079 -0.923 -0.796 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.961 -4.464 0.213 1.00 0.00 C ATOM 0 H ILE A 10 -3.423 -2.552 -0.369 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.029 -0.274 0.494 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.873 -2.114 0.969 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.091 -3.435 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.358 -3.200 -1.397 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.049 -1.339 -1.068 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.224 -0.005 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.512 -0.704 -1.701 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.881 -5.367 -0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.040 -4.324 0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.800 -4.562 0.902 1.00 0.00 H new ATOM 167 N VAL A 11 -4.870 -1.181 2.871 1.00 0.00 N ATOM 168 CA VAL A 11 -4.508 -1.595 4.219 1.00 0.00 C ATOM 169 C VAL A 11 -5.351 -2.808 4.646 1.00 0.00 C ATOM 170 O VAL A 11 -6.582 -2.794 4.552 1.00 0.00 O ATOM 171 CB VAL A 11 -4.643 -0.417 5.233 1.00 0.00 C ATOM 172 CG1 VAL A 11 -4.021 0.845 4.654 1.00 0.00 C ATOM 173 CG2 VAL A 11 -6.094 -0.157 5.622 1.00 0.00 C ATOM 0 H VAL A 11 -5.408 -0.316 2.822 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.459 -1.892 4.217 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.109 -0.703 6.139 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.121 1.661 5.370 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.965 0.669 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.531 1.110 3.728 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.138 0.671 6.329 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.670 0.095 4.731 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.513 -1.051 6.084 1.00 0.00 H new ATOM 183 N PRO A 12 -4.688 -3.901 5.069 1.00 0.00 N ATOM 184 CA PRO A 12 -5.358 -5.148 5.475 1.00 0.00 C ATOM 185 C PRO A 12 -6.142 -5.043 6.796 1.00 0.00 C ATOM 186 O PRO A 12 -5.928 -5.836 7.713 1.00 0.00 O ATOM 187 CB PRO A 12 -4.205 -6.146 5.615 1.00 0.00 C ATOM 188 CG PRO A 12 -3.000 -5.311 5.872 1.00 0.00 C ATOM 189 CD PRO A 12 -3.219 -4.021 5.133 1.00 0.00 C ATOM 0 HA PRO A 12 -6.115 -5.433 4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.384 -6.843 6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.087 -6.741 4.710 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.871 -5.131 6.939 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.097 -5.812 5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.771 -3.177 5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.776 -4.049 4.138 1.00 0.00 H new ATOM 197 N ILE A 13 -7.057 -4.075 6.861 1.00 0.00 N ATOM 198 CA ILE A 13 -7.922 -3.842 8.030 1.00 0.00 C ATOM 199 C ILE A 13 -7.137 -3.680 9.332 1.00 0.00 C ATOM 200 O ILE A 13 -6.813 -2.563 9.731 1.00 0.00 O ATOM 201 CB ILE A 13 -8.973 -4.969 8.193 1.00 0.00 C ATOM 202 CG1 ILE A 13 -9.741 -5.184 6.882 1.00 0.00 C ATOM 203 CG2 ILE A 13 -9.941 -4.644 9.327 1.00 0.00 C ATOM 204 CD1 ILE A 13 -10.503 -3.963 6.407 1.00 0.00 C ATOM 0 H ILE A 13 -7.224 -3.420 6.097 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.433 -2.900 7.833 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.447 -5.891 8.442 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.037 -5.485 6.106 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.442 -6.008 7.014 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.670 -5.448 9.424 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.387 -4.542 10.260 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.458 -3.710 9.108 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -11.019 -4.196 5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.232 -3.673 7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.806 -3.141 6.240 1.00 0.00 H new ATOM 216 N LEU A 14 -6.828 -4.801 9.983 1.00 0.00 N ATOM 217 CA LEU A 14 -6.071 -4.791 11.230 1.00 0.00 C ATOM 218 C LEU A 14 -4.645 -4.325 10.969 1.00 0.00 C ATOM 219 O LEU A 14 -3.888 -4.022 11.890 1.00 0.00 O ATOM 220 CB LEU A 14 -6.092 -6.182 11.883 1.00 0.00 C ATOM 221 CG LEU A 14 -5.800 -7.370 10.953 1.00 0.00 C ATOM 222 CD1 LEU A 14 -4.307 -7.518 10.694 1.00 0.00 C ATOM 223 CD2 LEU A 14 -6.367 -8.654 11.541 1.00 0.00 C ATOM 0 H LEU A 14 -7.093 -5.732 9.663 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.537 -4.092 11.924 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.362 -6.192 12.692 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.072 -6.334 12.336 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.286 -7.175 9.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.135 -8.367 10.033 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.927 -6.610 10.225 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.788 -7.683 11.639 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.152 -9.487 10.871 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.910 -8.842 12.512 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.446 -8.554 11.661 1.00 0.00 H new ATOM 235 N GLY A 15 -4.307 -4.256 9.694 1.00 0.00 N ATOM 236 CA GLY A 15 -3.002 -3.808 9.287 1.00 0.00 C ATOM 237 C GLY A 15 -3.119 -2.701 8.271 1.00 0.00 C ATOM 238 O GLY A 15 -4.155 -2.569 7.626 1.00 0.00 O ATOM 0 H GLY A 15 -4.927 -4.508 8.924 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.444 -3.456 10.155 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.440 -4.641 8.864 1.00 0.00 H new ATOM 242 N PHE A 16 -2.084 -1.897 8.131 1.00 0.00 N ATOM 243 CA PHE A 16 -2.118 -0.799 7.175 1.00 0.00 C ATOM 244 C PHE A 16 -0.988 -0.920 6.160 1.00 0.00 C ATOM 245 O PHE A 16 -1.138 -0.531 5.004 1.00 0.00 O ATOM 246 CB PHE A 16 -2.054 0.556 7.882 1.00 0.00 C ATOM 247 CG PHE A 16 -3.349 0.994 8.515 1.00 0.00 C ATOM 248 CD1 PHE A 16 -3.969 0.222 9.486 1.00 0.00 C ATOM 249 CD2 PHE A 16 -3.946 2.186 8.135 1.00 0.00 C ATOM 250 CE1 PHE A 16 -5.156 0.628 10.063 1.00 0.00 C ATOM 251 CE2 PHE A 16 -5.134 2.597 8.709 1.00 0.00 C ATOM 252 CZ PHE A 16 -5.740 1.817 9.674 1.00 0.00 C ATOM 0 H PHE A 16 -1.215 -1.978 8.659 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.067 -0.861 6.643 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.284 0.513 8.653 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.742 1.313 7.162 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.517 -0.709 9.795 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.477 2.801 7.381 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.627 0.016 10.818 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -5.588 3.528 8.403 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.669 2.136 10.123 1.00 0.00 H new ATOM 262 N VAL A 17 0.144 -1.464 6.588 1.00 0.00 N ATOM 263 CA VAL A 17 1.276 -1.629 5.686 1.00 0.00 C ATOM 264 C VAL A 17 1.021 -2.808 4.754 1.00 0.00 C ATOM 265 O VAL A 17 0.040 -3.535 4.915 1.00 0.00 O ATOM 266 CB VAL A 17 2.606 -1.871 6.431 1.00 0.00 C ATOM 267 CG1 VAL A 17 3.778 -1.291 5.650 1.00 0.00 C ATOM 268 CG2 VAL A 17 2.561 -1.313 7.847 1.00 0.00 C ATOM 0 H VAL A 17 0.302 -1.794 7.540 1.00 0.00 H new ATOM 0 HA VAL A 17 1.370 -0.698 5.127 1.00 0.00 H new ATOM 0 HB VAL A 17 2.751 -2.948 6.509 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.704 -1.474 6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.833 -1.766 4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.636 -0.217 5.525 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.514 -1.501 8.343 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.377 -0.239 7.809 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.760 -1.799 8.404 1.00 0.00 H new ATOM 278 N TYR A 18 1.921 -2.995 3.804 1.00 0.00 N ATOM 279 CA TYR A 18 1.834 -4.085 2.834 1.00 0.00 C ATOM 280 C TYR A 18 3.011 -3.998 1.872 1.00 0.00 C ATOM 281 O TYR A 18 3.528 -5.008 1.401 1.00 0.00 O ATOM 282 CB TYR A 18 0.515 -4.029 2.048 1.00 0.00 C ATOM 283 CG TYR A 18 0.192 -5.316 1.321 1.00 0.00 C ATOM 284 CD1 TYR A 18 0.204 -6.533 1.993 1.00 0.00 C ATOM 285 CD2 TYR A 18 -0.116 -5.319 -0.034 1.00 0.00 C ATOM 286 CE1 TYR A 18 -0.077 -7.715 1.336 1.00 0.00 C ATOM 287 CE2 TYR A 18 -0.403 -6.497 -0.699 1.00 0.00 C ATOM 288 CZ TYR A 18 -0.381 -7.693 -0.008 1.00 0.00 C ATOM 289 OH TYR A 18 -0.650 -8.875 -0.667 1.00 0.00 O ATOM 0 H TYR A 18 2.737 -2.396 3.679 1.00 0.00 H new ATOM 0 HA TYR A 18 1.863 -5.031 3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.298 -3.795 2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.566 -3.215 1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.437 -6.555 3.047 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.132 -4.386 -0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.059 -8.652 1.873 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.643 -6.482 -1.752 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.847 -8.687 -1.609 1.00 0.00 H new ATOM 299 N CYS A 19 3.412 -2.764 1.584 1.00 0.00 N ATOM 300 CA CYS A 19 4.522 -2.477 0.677 1.00 0.00 C ATOM 301 C CYS A 19 5.830 -3.086 1.152 1.00 0.00 C ATOM 302 O CYS A 19 5.974 -3.449 2.321 1.00 0.00 O ATOM 303 CB CYS A 19 4.708 -0.976 0.588 1.00 0.00 C ATOM 304 SG CYS A 19 3.263 -0.084 -0.064 1.00 0.00 S ATOM 0 H CYS A 19 2.975 -1.929 1.974 1.00 0.00 H new ATOM 0 HA CYS A 19 4.273 -2.912 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.942 -0.590 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.568 -0.765 -0.047 1.00 0.00 H new ATOM 309 N CYS A 20 6.794 -3.162 0.240 1.00 0.00 N ATOM 310 CA CYS A 20 8.108 -3.687 0.566 1.00 0.00 C ATOM 311 C CYS A 20 8.751 -2.755 1.575 1.00 0.00 C ATOM 312 O CYS A 20 8.435 -1.562 1.591 1.00 0.00 O ATOM 313 CB CYS A 20 8.984 -3.781 -0.683 1.00 0.00 C ATOM 314 SG CYS A 20 8.141 -4.460 -2.157 1.00 0.00 S ATOM 0 H CYS A 20 6.686 -2.866 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 20 8.007 -4.691 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.360 -2.786 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.850 -4.404 -0.457 1.00 0.00 H new ATOM 319 N PRO A 21 9.642 -3.260 2.438 1.00 0.00 N ATOM 320 CA PRO A 21 10.292 -2.429 3.443 1.00 0.00 C ATOM 321 C PRO A 21 10.913 -1.187 2.836 1.00 0.00 C ATOM 322 O PRO A 21 11.838 -1.256 2.028 1.00 0.00 O ATOM 323 CB PRO A 21 11.356 -3.334 4.035 1.00 0.00 C ATOM 324 CG PRO A 21 10.837 -4.716 3.813 1.00 0.00 C ATOM 325 CD PRO A 21 10.077 -4.663 2.513 1.00 0.00 C ATOM 0 HA PRO A 21 9.586 -2.060 4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.319 -3.188 3.545 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.504 -3.131 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.653 -5.437 3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.189 -5.027 4.633 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.707 -4.936 1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.229 -5.348 2.513 1.00 0.00 H new ATOM 333 N GLY A 22 10.362 -0.061 3.224 1.00 0.00 N ATOM 334 CA GLY A 22 10.822 1.213 2.720 1.00 0.00 C ATOM 335 C GLY A 22 9.688 2.050 2.160 1.00 0.00 C ATOM 336 O GLY A 22 9.695 3.270 2.292 1.00 0.00 O ATOM 0 H GLY A 22 9.592 -0.001 3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.315 1.762 3.522 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.567 1.047 1.942 1.00 0.00 H new ATOM 340 N LEU A 23 8.714 1.393 1.534 1.00 0.00 N ATOM 341 CA LEU A 23 7.575 2.087 0.952 1.00 0.00 C ATOM 342 C LEU A 23 6.351 1.953 1.851 1.00 0.00 C ATOM 343 O LEU A 23 6.199 0.950 2.555 1.00 0.00 O ATOM 344 CB LEU A 23 7.281 1.516 -0.434 1.00 0.00 C ATOM 345 CG LEU A 23 8.439 1.599 -1.431 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.106 0.827 -2.697 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.756 3.050 -1.760 1.00 0.00 C ATOM 0 H LEU A 23 8.694 0.380 1.418 1.00 0.00 H new ATOM 0 HA LEU A 23 7.815 3.146 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.990 0.471 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.424 2.043 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 23 9.320 1.149 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.940 0.896 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.927 -0.219 -2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.212 1.249 -3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.582 3.090 -2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.878 3.524 -2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.036 3.577 -0.848 1.00 0.00 H new ATOM 359 N ILE A 24 5.478 2.952 1.830 1.00 0.00 N ATOM 360 CA ILE A 24 4.272 2.920 2.650 1.00 0.00 C ATOM 361 C ILE A 24 3.017 3.132 1.809 1.00 0.00 C ATOM 362 O ILE A 24 2.946 4.047 0.993 1.00 0.00 O ATOM 363 CB ILE A 24 4.313 3.972 3.783 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.664 5.357 3.226 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.305 3.552 4.859 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.638 6.458 4.267 1.00 0.00 C ATOM 0 H ILE A 24 5.580 3.790 1.258 1.00 0.00 H new ATOM 0 HA ILE A 24 4.236 1.928 3.099 1.00 0.00 H new ATOM 0 HB ILE A 24 3.323 4.033 4.234 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.656 5.317 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.963 5.606 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.323 4.302 5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.004 2.591 5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.299 3.462 4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.896 7.408 3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.640 6.526 4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.359 6.233 5.053 1.00 0.00 H new ATOM 378 N CYS A 25 2.029 2.268 2.009 1.00 0.00 N ATOM 379 CA CYS A 25 0.773 2.348 1.270 1.00 0.00 C ATOM 380 C CYS A 25 -0.029 3.576 1.702 1.00 0.00 C ATOM 381 O CYS A 25 -0.043 3.932 2.881 1.00 0.00 O ATOM 382 CB CYS A 25 -0.050 1.075 1.484 1.00 0.00 C ATOM 383 SG CYS A 25 -1.549 0.976 0.454 1.00 0.00 S ATOM 0 H CYS A 25 2.073 1.501 2.679 1.00 0.00 H new ATOM 0 HA CYS A 25 1.003 2.443 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.579 0.209 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.339 1.014 2.533 1.00 0.00 H new ATOM 388 N GLY A 26 -0.680 4.225 0.743 1.00 0.00 N ATOM 389 CA GLY A 26 -1.459 5.408 1.043 1.00 0.00 C ATOM 390 C GLY A 26 -2.787 5.449 0.301 1.00 0.00 C ATOM 391 O GLY A 26 -3.644 4.592 0.514 1.00 0.00 O ATOM 0 H GLY A 26 -0.681 3.950 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.647 5.450 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.878 6.294 0.786 1.00 0.00 H new ATOM 395 N PRO A 27 -2.990 6.457 -0.569 1.00 0.00 N ATOM 396 CA PRO A 27 -4.237 6.629 -1.339 1.00 0.00 C ATOM 397 C PRO A 27 -4.435 5.576 -2.433 1.00 0.00 C ATOM 398 O PRO A 27 -4.461 5.896 -3.622 1.00 0.00 O ATOM 399 CB PRO A 27 -4.083 8.022 -1.955 1.00 0.00 C ATOM 400 CG PRO A 27 -2.613 8.238 -2.042 1.00 0.00 C ATOM 401 CD PRO A 27 -2.016 7.527 -0.859 1.00 0.00 C ATOM 0 HA PRO A 27 -5.113 6.516 -0.700 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.549 8.073 -2.939 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.559 8.783 -1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.216 7.841 -2.976 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.373 9.301 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.031 7.121 -1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.892 8.198 -0.009 1.00 0.00 H new ATOM 409 N PHE A 28 -4.564 4.324 -2.006 1.00 0.00 N ATOM 410 CA PHE A 28 -4.755 3.177 -2.900 1.00 0.00 C ATOM 411 C PHE A 28 -3.512 2.946 -3.758 1.00 0.00 C ATOM 412 O PHE A 28 -3.543 2.192 -4.729 1.00 0.00 O ATOM 413 CB PHE A 28 -6.024 3.328 -3.778 1.00 0.00 C ATOM 414 CG PHE A 28 -7.317 3.201 -3.014 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.563 3.973 -1.888 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.291 2.308 -3.430 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.752 3.854 -1.194 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.481 2.185 -2.741 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.712 2.958 -1.621 1.00 0.00 C ATOM 0 H PHE A 28 -4.539 4.070 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.906 2.298 -2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.999 4.300 -4.270 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.002 2.572 -4.563 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.816 4.676 -1.550 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.117 1.700 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.930 4.461 -0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.231 1.484 -3.078 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.642 2.862 -1.080 1.00 0.00 H new ATOM 429 N VAL A 29 -2.404 3.562 -3.348 1.00 0.00 N ATOM 430 CA VAL A 29 -1.119 3.420 -4.014 1.00 0.00 C ATOM 431 C VAL A 29 -0.045 3.610 -2.962 1.00 0.00 C ATOM 432 O VAL A 29 -0.289 4.249 -1.938 1.00 0.00 O ATOM 433 CB VAL A 29 -0.883 4.440 -5.165 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.812 4.178 -6.340 1.00 0.00 C ATOM 435 CG2 VAL A 29 -1.043 5.869 -4.666 1.00 0.00 C ATOM 0 H VAL A 29 -2.378 4.179 -2.536 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.093 2.434 -4.477 1.00 0.00 H new ATOM 0 HB VAL A 29 0.142 4.309 -5.513 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.620 4.909 -7.126 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.635 3.174 -6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.848 4.263 -6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.873 6.563 -5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.052 6.008 -4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.319 6.061 -3.874 1.00 0.00 H new ATOM 445 N CYS A 30 1.115 3.055 -3.193 1.00 0.00 N ATOM 446 CA CYS A 30 2.206 3.163 -2.247 1.00 0.00 C ATOM 447 C CYS A 30 3.040 4.414 -2.530 1.00 0.00 C ATOM 448 O CYS A 30 3.009 4.959 -3.636 1.00 0.00 O ATOM 449 CB CYS A 30 3.075 1.913 -2.334 1.00 0.00 C ATOM 450 SG CYS A 30 4.070 1.597 -0.849 1.00 0.00 S ATOM 0 H CYS A 30 1.335 2.519 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 30 1.799 3.249 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.435 1.051 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.741 2.006 -3.192 1.00 0.00 H new ATOM 455 N VAL A 31 3.787 4.871 -1.541 1.00 0.00 N ATOM 456 CA VAL A 31 4.627 6.045 -1.704 1.00 0.00 C ATOM 457 C VAL A 31 5.934 5.852 -0.951 1.00 0.00 C ATOM 458 O VAL A 31 5.999 4.934 -0.108 1.00 0.00 O ATOM 459 CB VAL A 31 3.942 7.344 -1.211 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.780 7.732 -2.114 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.470 7.198 0.230 1.00 0.00 C ATOM 462 OXT VAL A 31 6.892 6.610 -1.231 1.00 0.00 O ATOM 0 H VAL A 31 3.829 4.446 -0.615 1.00 0.00 H new ATOM 0 HA VAL A 31 4.813 6.156 -2.772 1.00 0.00 H new ATOM 0 HB VAL A 31 4.683 8.142 -1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.320 8.647 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.146 7.896 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.041 6.931 -2.120 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.993 8.124 0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.755 6.378 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.324 6.988 0.873 1.00 0.00 H new TER 472 VAL A 31