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+ -149:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.716 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00496 USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= 1.2 (180deg=-0.234) USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 1.07 (180deg=0.989) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.018 -10.694 0.560 1.00 0.00 N ATOM 2 CA ALA A 1 4.232 -10.030 -0.748 1.00 0.00 C ATOM 3 C ALA A 1 4.143 -8.519 -0.597 1.00 0.00 C ATOM 4 O ALA A 1 3.293 -8.018 0.135 1.00 0.00 O ATOM 5 CB ALA A 1 3.213 -10.522 -1.764 1.00 0.00 C ATOM 0 H1 ALA A 1 4.562 -11.580 0.593 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.335 -10.065 1.325 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.007 -10.904 0.681 1.00 0.00 H new ATOM 0 HA ALA A 1 5.230 -10.284 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.383 -10.025 -2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.317 -11.599 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.207 -10.294 -1.410 1.00 0.00 H new ATOM 13 N CYS A 2 5.021 -7.803 -1.284 1.00 0.00 N ATOM 14 CA CYS A 2 5.044 -6.350 -1.227 1.00 0.00 C ATOM 15 C CYS A 2 4.775 -5.764 -2.607 1.00 0.00 C ATOM 16 O CYS A 2 5.394 -6.161 -3.594 1.00 0.00 O ATOM 17 CB CYS A 2 6.389 -5.868 -0.689 1.00 0.00 C ATOM 18 SG CYS A 2 7.839 -6.346 -1.679 1.00 0.00 S ATOM 0 H CYS A 2 5.732 -8.209 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 2 4.259 -6.010 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.363 -4.781 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.517 -6.254 0.322 1.00 0.00 H new ATOM 23 N SER A 3 3.834 -4.839 -2.673 1.00 0.00 N ATOM 24 CA SER A 3 3.468 -4.207 -3.929 1.00 0.00 C ATOM 25 C SER A 3 4.413 -3.053 -4.253 1.00 0.00 C ATOM 26 O SER A 3 4.947 -2.408 -3.346 1.00 0.00 O ATOM 27 CB SER A 3 2.028 -3.698 -3.849 1.00 0.00 C ATOM 28 OG SER A 3 1.152 -4.722 -3.409 1.00 0.00 O ATOM 0 H SER A 3 3.306 -4.507 -1.866 1.00 0.00 H new ATOM 0 HA SER A 3 3.548 -4.947 -4.726 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.975 -2.851 -3.165 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.711 -3.338 -4.828 1.00 0.00 H new ATOM 0 HG SER A 3 0.237 -4.373 -3.364 1.00 0.00 H new ATOM 34 N LYS A 4 4.601 -2.785 -5.546 1.00 0.00 N ATOM 35 CA LYS A 4 5.457 -1.686 -5.982 1.00 0.00 C ATOM 36 C LYS A 4 4.837 -0.360 -5.544 1.00 0.00 C ATOM 37 O LYS A 4 3.636 -0.289 -5.276 1.00 0.00 O ATOM 38 CB LYS A 4 5.655 -1.704 -7.503 1.00 0.00 C ATOM 39 CG LYS A 4 6.414 -2.915 -8.027 1.00 0.00 C ATOM 40 CD LYS A 4 6.296 -3.023 -9.543 1.00 0.00 C ATOM 41 CE LYS A 4 4.944 -3.589 -9.955 1.00 0.00 C ATOM 42 NZ LYS A 4 4.483 -3.062 -11.270 1.00 0.00 N ATOM 0 H LYS A 4 4.172 -3.313 -6.306 1.00 0.00 H new ATOM 0 HA LYS A 4 6.438 -1.803 -5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.678 -1.668 -7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.189 -0.801 -7.798 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.464 -2.840 -7.745 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.024 -3.821 -7.563 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.432 -2.039 -9.991 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.092 -3.661 -9.927 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.008 -4.676 -10.005 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.205 -3.348 -9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.852 -3.756 -11.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.969 -2.169 -11.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.305 -2.893 -11.884 1.00 0.00 H new ATOM 56 N LYS A 5 5.659 0.669 -5.437 1.00 0.00 N ATOM 57 CA LYS A 5 5.197 1.977 -4.982 1.00 0.00 C ATOM 58 C LYS A 5 3.954 2.482 -5.707 1.00 0.00 C ATOM 59 O LYS A 5 2.932 2.724 -5.095 1.00 0.00 O ATOM 60 CB LYS A 5 6.322 3.014 -5.097 1.00 0.00 C ATOM 61 CG LYS A 5 5.838 4.447 -4.938 1.00 0.00 C ATOM 62 CD LYS A 5 6.936 5.381 -4.474 1.00 0.00 C ATOM 63 CE LYS A 5 6.450 6.822 -4.455 1.00 0.00 C ATOM 64 NZ LYS A 5 7.196 7.638 -3.459 1.00 0.00 N ATOM 0 H LYS A 5 6.654 0.628 -5.659 1.00 0.00 H new ATOM 0 HA LYS A 5 4.913 1.843 -3.938 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.077 2.807 -4.338 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.807 2.907 -6.067 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.442 4.801 -5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.017 4.473 -4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.268 5.092 -3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.798 5.292 -5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.568 7.260 -5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.386 6.845 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.816 8.606 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.091 7.215 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.203 7.664 -3.716 1.00 0.00 H new ATOM 78 N TRP A 6 4.034 2.670 -6.990 1.00 0.00 N ATOM 79 CA TRP A 6 2.897 3.199 -7.721 1.00 0.00 C ATOM 80 C TRP A 6 1.866 2.122 -8.040 1.00 0.00 C ATOM 81 O TRP A 6 1.084 2.260 -8.977 1.00 0.00 O ATOM 82 CB TRP A 6 3.388 3.916 -8.976 1.00 0.00 C ATOM 83 CG TRP A 6 4.563 4.821 -8.710 1.00 0.00 C ATOM 84 CD1 TRP A 6 5.878 4.455 -8.643 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.530 6.229 -8.434 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.665 5.551 -8.386 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.863 6.651 -8.252 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.511 7.176 -8.340 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.195 7.976 -7.981 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.841 8.491 -8.067 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.174 8.881 -7.894 1.00 0.00 C ATOM 0 H TRP A 6 4.859 2.471 -7.556 1.00 0.00 H new ATOM 0 HA TRP A 6 2.382 3.921 -7.087 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.668 3.176 -9.726 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.571 4.503 -9.397 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.246 3.448 -8.773 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.682 5.546 -8.308 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.480 6.887 -8.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.223 8.278 -7.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.057 9.229 -7.986 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.400 9.917 -7.688 1.00 0.00 H new ATOM 102 N GLU A 7 1.838 1.070 -7.228 1.00 0.00 N ATOM 103 CA GLU A 7 0.857 0.006 -7.417 1.00 0.00 C ATOM 104 C GLU A 7 -0.323 0.218 -6.486 1.00 0.00 C ATOM 105 O GLU A 7 -0.156 0.683 -5.356 1.00 0.00 O ATOM 106 CB GLU A 7 1.449 -1.375 -7.147 1.00 0.00 C ATOM 107 CG GLU A 7 2.557 -1.772 -8.095 1.00 0.00 C ATOM 108 CD GLU A 7 2.104 -1.930 -9.530 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.168 -2.708 -9.775 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.740 -1.325 -10.419 1.00 0.00 O ATOM 0 H GLU A 7 2.474 0.931 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 7 0.537 0.047 -8.458 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.833 -1.400 -6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.653 -2.117 -7.206 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.345 -1.020 -8.053 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.994 -2.711 -7.756 1.00 0.00 H new ATOM 117 N TYR A 8 -1.508 -0.139 -6.953 1.00 0.00 N ATOM 118 CA TYR A 8 -2.710 -0.007 -6.145 1.00 0.00 C ATOM 119 C TYR A 8 -2.713 -1.068 -5.054 1.00 0.00 C ATOM 120 O TYR A 8 -3.131 -2.205 -5.276 1.00 0.00 O ATOM 121 CB TYR A 8 -3.972 -0.128 -7.007 1.00 0.00 C ATOM 122 CG TYR A 8 -4.271 1.100 -7.842 1.00 0.00 C ATOM 123 CD1 TYR A 8 -3.327 1.621 -8.720 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.500 1.742 -7.748 1.00 0.00 C ATOM 125 CE1 TYR A 8 -3.599 2.743 -9.477 1.00 0.00 C ATOM 126 CE2 TYR A 8 -5.779 2.865 -8.504 1.00 0.00 C ATOM 127 CZ TYR A 8 -4.825 3.362 -9.365 1.00 0.00 C ATOM 128 OH TYR A 8 -5.098 4.481 -10.117 1.00 0.00 O ATOM 0 H TYR A 8 -1.664 -0.522 -7.886 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.712 0.982 -5.687 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.866 -0.987 -7.669 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.824 -0.329 -6.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.365 1.140 -8.811 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.250 1.357 -7.073 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.854 3.134 -10.154 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.740 3.351 -8.420 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.006 4.794 -9.920 1.00 0.00 H new ATOM 138 N CYS A 9 -2.223 -0.694 -3.881 1.00 0.00 N ATOM 139 CA CYS A 9 -2.139 -1.602 -2.742 1.00 0.00 C ATOM 140 C CYS A 9 -3.502 -1.827 -2.084 1.00 0.00 C ATOM 141 O CYS A 9 -3.638 -1.739 -0.863 1.00 0.00 O ATOM 142 CB CYS A 9 -1.134 -1.058 -1.723 1.00 0.00 C ATOM 143 SG CYS A 9 -1.232 0.747 -1.473 1.00 0.00 S ATOM 0 H CYS A 9 -1.873 0.245 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.799 -2.570 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.296 -1.556 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.126 -1.315 -2.049 1.00 0.00 H new ATOM 148 N ILE A 10 -4.501 -2.137 -2.897 1.00 0.00 N ATOM 149 CA ILE A 10 -5.841 -2.394 -2.395 1.00 0.00 C ATOM 150 C ILE A 10 -5.884 -3.732 -1.664 1.00 0.00 C ATOM 151 O ILE A 10 -5.452 -4.758 -2.193 1.00 0.00 O ATOM 152 CB ILE A 10 -6.890 -2.378 -3.529 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.472 -3.312 -4.673 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.087 -0.957 -4.039 1.00 0.00 C ATOM 155 CD1 ILE A 10 -7.500 -3.424 -5.778 1.00 0.00 C ATOM 0 H ILE A 10 -4.408 -2.217 -3.910 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.090 -1.593 -1.699 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.837 -2.740 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.534 -2.954 -5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.280 -4.305 -4.267 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.828 -0.957 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.433 -0.322 -3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.141 -0.573 -4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.133 -4.101 -6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.433 -3.812 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.676 -2.440 -6.213 1.00 0.00 H new ATOM 167 N VAL A 11 -6.385 -3.713 -0.440 1.00 0.00 N ATOM 168 CA VAL A 11 -6.466 -4.920 0.366 1.00 0.00 C ATOM 169 C VAL A 11 -7.610 -5.822 -0.094 1.00 0.00 C ATOM 170 O VAL A 11 -8.743 -5.372 -0.273 1.00 0.00 O ATOM 171 CB VAL A 11 -6.625 -4.595 1.869 1.00 0.00 C ATOM 172 CG1 VAL A 11 -5.362 -3.942 2.407 1.00 0.00 C ATOM 173 CG2 VAL A 11 -7.831 -3.697 2.115 1.00 0.00 C ATOM 0 H VAL A 11 -6.742 -2.874 0.018 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.525 -5.452 0.228 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.790 -5.533 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.490 -3.720 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.519 -4.620 2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.170 -3.017 1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.916 -3.486 3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.706 -2.762 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.735 -4.200 1.771 1.00 0.00 H new ATOM 183 N PRO A 12 -7.323 -7.115 -0.293 1.00 0.00 N ATOM 184 CA PRO A 12 -8.320 -8.090 -0.725 1.00 0.00 C ATOM 185 C PRO A 12 -9.330 -8.374 0.378 1.00 0.00 C ATOM 186 O PRO A 12 -8.979 -8.398 1.555 1.00 0.00 O ATOM 187 CB PRO A 12 -7.502 -9.353 -1.039 1.00 0.00 C ATOM 188 CG PRO A 12 -6.074 -8.920 -1.028 1.00 0.00 C ATOM 189 CD PRO A 12 -6.007 -7.734 -0.114 1.00 0.00 C ATOM 0 HA PRO A 12 -8.897 -7.734 -1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.681 -10.131 -0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.778 -9.768 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.426 -9.722 -0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.738 -8.658 -2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.836 -8.030 0.921 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.200 -7.056 -0.389 1.00 0.00 H new ATOM 197 N ILE A 13 -10.582 -8.585 -0.010 1.00 0.00 N ATOM 198 CA ILE A 13 -11.654 -8.862 0.945 1.00 0.00 C ATOM 199 C ILE A 13 -11.302 -10.040 1.864 1.00 0.00 C ATOM 200 O ILE A 13 -11.729 -10.092 3.014 1.00 0.00 O ATOM 201 CB ILE A 13 -12.994 -9.139 0.213 1.00 0.00 C ATOM 202 CG1 ILE A 13 -14.136 -9.347 1.214 1.00 0.00 C ATOM 203 CG2 ILE A 13 -12.873 -10.341 -0.714 1.00 0.00 C ATOM 204 CD1 ILE A 13 -14.453 -8.119 2.040 1.00 0.00 C ATOM 0 H ILE A 13 -10.883 -8.570 -0.984 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.770 -7.972 1.564 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.226 -8.263 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -15.032 -9.650 0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.876 -10.167 1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -13.826 -10.512 -1.214 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.102 -10.149 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.604 -11.223 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -15.271 -8.342 2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.571 -7.827 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -14.745 -7.302 1.380 1.00 0.00 H new ATOM 216 N LEU A 14 -10.520 -10.981 1.350 1.00 0.00 N ATOM 217 CA LEU A 14 -10.122 -12.143 2.130 1.00 0.00 C ATOM 218 C LEU A 14 -8.662 -12.048 2.577 1.00 0.00 C ATOM 219 O LEU A 14 -7.974 -13.062 2.675 1.00 0.00 O ATOM 220 CB LEU A 14 -10.335 -13.422 1.317 1.00 0.00 C ATOM 221 CG LEU A 14 -11.781 -13.696 0.895 1.00 0.00 C ATOM 222 CD1 LEU A 14 -11.857 -14.948 0.037 1.00 0.00 C ATOM 223 CD2 LEU A 14 -12.676 -13.834 2.118 1.00 0.00 C ATOM 0 H LEU A 14 -10.151 -10.962 0.399 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.746 -12.172 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.716 -13.371 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.978 -14.269 1.903 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.133 -12.851 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.892 -15.128 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.247 -14.814 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.487 -15.801 0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.700 -14.028 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.325 -14.661 2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.645 -12.911 2.697 1.00 0.00 H new ATOM 235 N GLY A 15 -8.189 -10.837 2.853 1.00 0.00 N ATOM 236 CA GLY A 15 -6.816 -10.679 3.293 1.00 0.00 C ATOM 237 C GLY A 15 -6.379 -9.231 3.368 1.00 0.00 C ATOM 238 O GLY A 15 -7.169 -8.354 3.710 1.00 0.00 O ATOM 0 H GLY A 15 -8.725 -9.972 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.700 -11.139 4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.158 -11.216 2.610 1.00 0.00 H new ATOM 242 N PHE A 16 -5.115 -8.988 3.043 1.00 0.00 N ATOM 243 CA PHE A 16 -4.544 -7.647 3.064 1.00 0.00 C ATOM 244 C PHE A 16 -3.156 -7.667 2.437 1.00 0.00 C ATOM 245 O PHE A 16 -2.468 -8.688 2.477 1.00 0.00 O ATOM 246 CB PHE A 16 -4.485 -7.090 4.499 1.00 0.00 C ATOM 247 CG PHE A 16 -3.713 -7.939 5.479 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.325 -7.934 5.491 1.00 0.00 C ATOM 249 CD2 PHE A 16 -4.381 -8.730 6.401 1.00 0.00 C ATOM 250 CE1 PHE A 16 -1.622 -8.703 6.396 1.00 0.00 C ATOM 251 CE2 PHE A 16 -3.682 -9.500 7.310 1.00 0.00 C ATOM 252 CZ PHE A 16 -2.301 -9.488 7.308 1.00 0.00 C ATOM 0 H PHE A 16 -4.458 -9.714 2.758 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.187 -6.988 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.037 -6.097 4.469 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.503 -6.969 4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.788 -7.320 4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.461 -8.744 6.409 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.542 -8.691 6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -4.216 -10.112 8.023 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.753 -10.091 8.017 1.00 0.00 H new ATOM 262 N VAL A 17 -2.748 -6.547 1.857 1.00 0.00 N ATOM 263 CA VAL A 17 -1.436 -6.452 1.234 1.00 0.00 C ATOM 264 C VAL A 17 -0.565 -5.489 2.033 1.00 0.00 C ATOM 265 O VAL A 17 -0.995 -4.967 3.062 1.00 0.00 O ATOM 266 CB VAL A 17 -1.509 -5.969 -0.235 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.366 -6.553 -1.053 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.848 -6.314 -0.866 1.00 0.00 C ATOM 0 H VAL A 17 -3.305 -5.694 1.805 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.006 -7.454 1.230 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.412 -4.883 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.437 -6.200 -2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.586 -6.237 -0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.427 -7.641 -1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.866 -5.961 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.990 -7.395 -0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.649 -5.834 -0.304 1.00 0.00 H new ATOM 278 N TYR A 18 0.646 -5.251 1.551 1.00 0.00 N ATOM 279 CA TYR A 18 1.581 -4.351 2.211 1.00 0.00 C ATOM 280 C TYR A 18 2.783 -4.098 1.310 1.00 0.00 C ATOM 281 O TYR A 18 3.137 -4.940 0.488 1.00 0.00 O ATOM 282 CB TYR A 18 2.036 -4.929 3.564 1.00 0.00 C ATOM 283 CG TYR A 18 2.727 -6.275 3.469 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.079 -6.369 3.156 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.021 -7.453 3.684 1.00 0.00 C ATOM 286 CE1 TYR A 18 4.705 -7.595 3.059 1.00 0.00 C ATOM 287 CE2 TYR A 18 2.642 -8.683 3.589 1.00 0.00 C ATOM 288 CZ TYR A 18 3.982 -8.748 3.277 1.00 0.00 C ATOM 289 OH TYR A 18 4.604 -9.974 3.171 1.00 0.00 O ATOM 0 H TYR A 18 1.007 -5.674 0.696 1.00 0.00 H new ATOM 0 HA TYR A 18 1.075 -3.404 2.401 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.713 -4.219 4.039 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.167 -5.025 4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.648 -5.467 2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.970 -7.406 3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.755 -7.651 2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.080 -9.589 3.759 1.00 0.00 H new ATOM 0 HH TYR A 18 3.957 -10.686 3.355 1.00 0.00 H new ATOM 299 N CYS A 19 3.396 -2.938 1.458 1.00 0.00 N ATOM 300 CA CYS A 19 4.558 -2.579 0.658 1.00 0.00 C ATOM 301 C CYS A 19 5.831 -3.147 1.265 1.00 0.00 C ATOM 302 O CYS A 19 5.860 -3.504 2.443 1.00 0.00 O ATOM 303 CB CYS A 19 4.674 -1.072 0.588 1.00 0.00 C ATOM 304 SG CYS A 19 3.259 -0.262 -0.220 1.00 0.00 S ATOM 0 H CYS A 19 3.109 -2.224 2.127 1.00 0.00 H new ATOM 0 HA CYS A 19 4.430 -2.995 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.777 -0.678 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.585 -0.812 0.050 1.00 0.00 H new ATOM 309 N CYS A 20 6.887 -3.207 0.465 1.00 0.00 N ATOM 310 CA CYS A 20 8.167 -3.702 0.942 1.00 0.00 C ATOM 311 C CYS A 20 8.775 -2.671 1.868 1.00 0.00 C ATOM 312 O CYS A 20 8.427 -1.489 1.793 1.00 0.00 O ATOM 313 CB CYS A 20 9.120 -3.996 -0.215 1.00 0.00 C ATOM 314 SG CYS A 20 9.403 -5.776 -0.516 1.00 0.00 S ATOM 0 H CYS A 20 6.881 -2.920 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 20 8.004 -4.638 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.722 -3.544 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.078 -3.516 -0.014 1.00 0.00 H new ATOM 319 N PRO A 21 9.678 -3.091 2.758 1.00 0.00 N ATOM 320 CA PRO A 21 10.317 -2.186 3.700 1.00 0.00 C ATOM 321 C PRO A 21 10.942 -0.998 2.998 1.00 0.00 C ATOM 322 O PRO A 21 11.875 -1.130 2.208 1.00 0.00 O ATOM 323 CB PRO A 21 11.372 -3.044 4.376 1.00 0.00 C ATOM 324 CG PRO A 21 10.861 -4.439 4.238 1.00 0.00 C ATOM 325 CD PRO A 21 10.142 -4.475 2.915 1.00 0.00 C ATOM 0 HA PRO A 21 9.607 -1.758 4.408 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.345 -2.928 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.497 -2.768 5.423 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.678 -5.160 4.260 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.189 -4.693 5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.805 -4.774 2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.312 -5.181 2.925 1.00 0.00 H new ATOM 333 N GLY A 22 10.380 0.152 3.284 1.00 0.00 N ATOM 334 CA GLY A 22 10.831 1.382 2.678 1.00 0.00 C ATOM 335 C GLY A 22 9.680 2.168 2.085 1.00 0.00 C ATOM 336 O GLY A 22 9.673 3.396 2.135 1.00 0.00 O ATOM 0 H GLY A 22 9.604 0.262 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.341 1.990 3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.559 1.158 1.898 1.00 0.00 H new ATOM 340 N LEU A 23 8.702 1.458 1.527 1.00 0.00 N ATOM 341 CA LEU A 23 7.542 2.093 0.926 1.00 0.00 C ATOM 342 C LEU A 23 6.315 1.867 1.802 1.00 0.00 C ATOM 343 O LEU A 23 6.208 0.836 2.471 1.00 0.00 O ATOM 344 CB LEU A 23 7.307 1.526 -0.476 1.00 0.00 C ATOM 345 CG LEU A 23 8.482 1.673 -1.444 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.204 0.921 -2.735 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.758 3.141 -1.731 1.00 0.00 C ATOM 0 H LEU A 23 8.694 0.439 1.481 1.00 0.00 H new ATOM 0 HA LEU A 23 7.721 3.165 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.062 0.468 -0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.437 2.019 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 23 9.368 1.242 -0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.050 1.036 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.056 -0.136 -2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.306 1.323 -3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.597 3.225 -2.421 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.874 3.597 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.001 3.654 -0.801 1.00 0.00 H new ATOM 359 N ILE A 24 5.396 2.821 1.808 1.00 0.00 N ATOM 360 CA ILE A 24 4.189 2.699 2.615 1.00 0.00 C ATOM 361 C ILE A 24 2.929 2.966 1.795 1.00 0.00 C ATOM 362 O ILE A 24 2.845 3.948 1.059 1.00 0.00 O ATOM 363 CB ILE A 24 4.213 3.649 3.834 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.548 5.081 3.402 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.208 3.154 4.877 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.486 6.092 4.529 1.00 0.00 C ATOM 0 H ILE A 24 5.461 3.683 1.267 1.00 0.00 H new ATOM 0 HA ILE A 24 4.167 1.669 2.971 1.00 0.00 H new ATOM 0 HB ILE A 24 3.219 3.655 4.282 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.548 5.095 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.856 5.384 2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.212 3.835 5.728 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.920 2.157 5.211 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.205 3.115 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.735 7.081 4.145 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.480 6.109 4.948 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.198 5.815 5.306 1.00 0.00 H new ATOM 378 N CYS A 25 1.951 2.075 1.925 1.00 0.00 N ATOM 379 CA CYS A 25 0.687 2.206 1.203 1.00 0.00 C ATOM 380 C CYS A 25 -0.096 3.420 1.709 1.00 0.00 C ATOM 381 O CYS A 25 -0.138 3.679 2.913 1.00 0.00 O ATOM 382 CB CYS A 25 -0.146 0.932 1.363 1.00 0.00 C ATOM 383 SG CYS A 25 -1.743 0.950 0.481 1.00 0.00 S ATOM 0 H CYS A 25 2.009 1.252 2.525 1.00 0.00 H new ATOM 0 HA CYS A 25 0.904 2.353 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.440 0.084 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.334 0.768 2.424 1.00 0.00 H new ATOM 388 N GLY A 26 -0.697 4.164 0.789 1.00 0.00 N ATOM 389 CA GLY A 26 -1.452 5.345 1.161 1.00 0.00 C ATOM 390 C GLY A 26 -2.770 5.467 0.411 1.00 0.00 C ATOM 391 O GLY A 26 -3.653 4.623 0.566 1.00 0.00 O ATOM 0 H GLY A 26 -0.675 3.969 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.651 5.320 2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.848 6.232 0.969 1.00 0.00 H new ATOM 395 N PRO A 27 -2.935 6.528 -0.402 1.00 0.00 N ATOM 396 CA PRO A 27 -4.167 6.780 -1.174 1.00 0.00 C ATOM 397 C PRO A 27 -4.384 5.789 -2.321 1.00 0.00 C ATOM 398 O PRO A 27 -4.380 6.168 -3.493 1.00 0.00 O ATOM 399 CB PRO A 27 -3.963 8.196 -1.717 1.00 0.00 C ATOM 400 CG PRO A 27 -2.485 8.372 -1.774 1.00 0.00 C ATOM 401 CD PRO A 27 -1.927 7.582 -0.622 1.00 0.00 C ATOM 0 HA PRO A 27 -5.054 6.665 -0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.413 8.310 -2.703 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.425 8.939 -1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.086 8.013 -2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.214 9.425 -1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.951 7.159 -0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.797 8.203 0.264 1.00 0.00 H new ATOM 409 N PHE A 28 -4.562 4.523 -1.958 1.00 0.00 N ATOM 410 CA PHE A 28 -4.775 3.431 -2.913 1.00 0.00 C ATOM 411 C PHE A 28 -3.529 3.213 -3.770 1.00 0.00 C ATOM 412 O PHE A 28 -3.579 2.532 -4.791 1.00 0.00 O ATOM 413 CB PHE A 28 -6.027 3.663 -3.796 1.00 0.00 C ATOM 414 CG PHE A 28 -7.332 3.508 -3.058 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.599 4.244 -1.913 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.295 2.625 -3.517 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.797 4.100 -1.242 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.497 2.477 -2.851 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.748 3.216 -1.711 1.00 0.00 C ATOM 0 H PHE A 28 -4.563 4.219 -0.984 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.959 2.525 -2.335 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.979 4.665 -4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.007 2.961 -4.630 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.860 4.939 -1.542 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.104 2.044 -4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.990 4.679 -0.351 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.239 1.785 -3.221 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.686 3.102 -1.188 1.00 0.00 H new ATOM 429 N VAL A 29 -2.404 3.760 -3.308 1.00 0.00 N ATOM 430 CA VAL A 29 -1.116 3.618 -3.972 1.00 0.00 C ATOM 431 C VAL A 29 -0.037 3.708 -2.912 1.00 0.00 C ATOM 432 O VAL A 29 -0.249 4.317 -1.864 1.00 0.00 O ATOM 433 CB VAL A 29 -0.840 4.693 -5.062 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.774 4.531 -6.252 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.954 6.098 -4.483 1.00 0.00 C ATOM 0 H VAL A 29 -2.365 4.318 -2.455 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.122 2.657 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 29 0.181 4.546 -5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.554 5.298 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.631 3.545 -6.695 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.807 4.633 -5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.757 6.831 -5.265 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.959 6.249 -4.090 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.228 6.220 -3.679 1.00 0.00 H new ATOM 445 N CYS A 30 1.098 3.111 -3.170 1.00 0.00 N ATOM 446 CA CYS A 30 2.195 3.135 -2.225 1.00 0.00 C ATOM 447 C CYS A 30 3.061 4.368 -2.476 1.00 0.00 C ATOM 448 O CYS A 30 3.074 4.913 -3.582 1.00 0.00 O ATOM 449 CB CYS A 30 3.028 1.861 -2.367 1.00 0.00 C ATOM 450 SG CYS A 30 4.043 1.472 -0.913 1.00 0.00 S ATOM 0 H CYS A 30 1.291 2.598 -4.030 1.00 0.00 H new ATOM 0 HA CYS A 30 1.800 3.183 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.360 1.023 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.679 1.961 -3.235 1.00 0.00 H new ATOM 455 N VAL A 31 3.776 4.816 -1.463 1.00 0.00 N ATOM 456 CA VAL A 31 4.632 5.978 -1.604 1.00 0.00 C ATOM 457 C VAL A 31 5.940 5.757 -0.862 1.00 0.00 C ATOM 458 O VAL A 31 5.976 4.868 0.014 1.00 0.00 O ATOM 459 CB VAL A 31 3.964 7.277 -1.083 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.779 7.671 -1.953 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.530 7.121 0.367 1.00 0.00 C ATOM 462 OXT VAL A 31 6.925 6.459 -1.182 1.00 0.00 O ATOM 0 H VAL A 31 3.782 4.394 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 31 4.818 6.104 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 31 4.705 8.075 -1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.330 8.585 -1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.118 7.840 -2.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.039 6.871 -1.944 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.064 8.045 0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.814 6.303 0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.400 6.903 0.986 1.00 0.00 H new TER 472 VAL A 31