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+ -145:sc= 0.936 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.732 USER MOD Single : A 3 SER OG : rot -142:sc= 0.231 USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -2.89! (180deg=-3.18!) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0.986) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.346 -10.859 0.553 1.00 0.00 N ATOM 2 CA ALA A 1 4.462 -10.080 -0.703 1.00 0.00 C ATOM 3 C ALA A 1 4.368 -8.595 -0.403 1.00 0.00 C ATOM 4 O ALA A 1 3.570 -8.186 0.435 1.00 0.00 O ATOM 5 CB ALA A 1 3.380 -10.496 -1.688 1.00 0.00 C ATOM 0 H1 ALA A 1 4.953 -11.702 0.496 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.646 -10.270 1.356 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.358 -11.153 0.689 1.00 0.00 H new ATOM 0 HA ALA A 1 5.432 -10.284 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.479 -9.915 -2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.485 -11.556 -1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.399 -10.316 -1.248 1.00 0.00 H new ATOM 13 N CYS A 2 5.185 -7.798 -1.073 1.00 0.00 N ATOM 14 CA CYS A 2 5.189 -6.361 -0.859 1.00 0.00 C ATOM 15 C CYS A 2 4.645 -5.630 -2.081 1.00 0.00 C ATOM 16 O CYS A 2 5.029 -5.918 -3.215 1.00 0.00 O ATOM 17 CB CYS A 2 6.598 -5.889 -0.508 1.00 0.00 C ATOM 18 SG CYS A 2 7.830 -6.009 -1.845 1.00 0.00 S ATOM 0 H CYS A 2 5.855 -8.123 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 2 4.533 -6.127 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.542 -4.850 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.954 -6.470 0.342 1.00 0.00 H new ATOM 23 N SER A 3 3.727 -4.710 -1.834 1.00 0.00 N ATOM 24 CA SER A 3 3.092 -3.939 -2.888 1.00 0.00 C ATOM 25 C SER A 3 4.066 -2.929 -3.496 1.00 0.00 C ATOM 26 O SER A 3 4.877 -2.323 -2.788 1.00 0.00 O ATOM 27 CB SER A 3 1.867 -3.220 -2.322 1.00 0.00 C ATOM 28 OG SER A 3 1.082 -4.106 -1.536 1.00 0.00 O ATOM 0 H SER A 3 3.401 -4.477 -0.896 1.00 0.00 H new ATOM 0 HA SER A 3 2.782 -4.620 -3.681 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.185 -2.372 -1.715 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.265 -2.820 -3.138 1.00 0.00 H new ATOM 0 HG SER A 3 0.131 -3.917 -1.681 1.00 0.00 H new ATOM 34 N LYS A 4 3.976 -2.755 -4.810 1.00 0.00 N ATOM 35 CA LYS A 4 4.828 -1.820 -5.532 1.00 0.00 C ATOM 36 C LYS A 4 4.406 -0.384 -5.204 1.00 0.00 C ATOM 37 O LYS A 4 3.221 -0.111 -5.021 1.00 0.00 O ATOM 38 CB LYS A 4 4.722 -2.101 -7.031 1.00 0.00 C ATOM 39 CG LYS A 4 5.756 -1.397 -7.891 1.00 0.00 C ATOM 40 CD LYS A 4 5.545 -1.689 -9.376 1.00 0.00 C ATOM 41 CE LYS A 4 5.763 -3.161 -9.726 1.00 0.00 C ATOM 42 NZ LYS A 4 4.585 -4.019 -9.403 1.00 0.00 N ATOM 0 H LYS A 4 3.313 -3.256 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 4 5.868 -1.945 -5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.810 -3.176 -7.191 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.729 -1.808 -7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.702 -0.322 -7.720 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.755 -1.717 -7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.533 -1.399 -9.659 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.228 -1.075 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.987 -3.246 -10.789 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.634 -3.532 -9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.848 -5.020 -9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.279 -3.835 -8.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.806 -3.800 -10.056 1.00 0.00 H new ATOM 56 N LYS A 5 5.381 0.514 -5.087 1.00 0.00 N ATOM 57 CA LYS A 5 5.108 1.908 -4.727 1.00 0.00 C ATOM 58 C LYS A 5 3.979 2.538 -5.535 1.00 0.00 C ATOM 59 O LYS A 5 2.921 2.832 -5.009 1.00 0.00 O ATOM 60 CB LYS A 5 6.372 2.768 -4.845 1.00 0.00 C ATOM 61 CG LYS A 5 6.094 4.257 -4.692 1.00 0.00 C ATOM 62 CD LYS A 5 7.316 5.034 -4.246 1.00 0.00 C ATOM 63 CE LYS A 5 7.022 6.526 -4.206 1.00 0.00 C ATOM 64 NZ LYS A 5 7.878 7.231 -3.214 1.00 0.00 N ATOM 0 H LYS A 5 6.368 0.304 -5.236 1.00 0.00 H new ATOM 0 HA LYS A 5 4.779 1.880 -3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.088 2.458 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.838 2.589 -5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.741 4.657 -5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.292 4.401 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.629 4.694 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.145 4.840 -4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.183 6.955 -5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.972 6.683 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.920 8.243 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.476 7.112 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.838 6.831 -3.237 1.00 0.00 H new ATOM 78 N TRP A 6 4.188 2.757 -6.801 1.00 0.00 N ATOM 79 CA TRP A 6 3.160 3.370 -7.617 1.00 0.00 C ATOM 80 C TRP A 6 2.145 2.328 -8.057 1.00 0.00 C ATOM 81 O TRP A 6 1.605 2.385 -9.160 1.00 0.00 O ATOM 82 CB TRP A 6 3.792 4.086 -8.810 1.00 0.00 C ATOM 83 CG TRP A 6 5.017 4.885 -8.445 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.295 4.415 -8.335 1.00 0.00 C ATOM 85 CD2 TRP A 6 5.078 6.280 -8.114 1.00 0.00 C ATOM 86 NE1 TRP A 6 7.150 5.435 -7.997 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.427 6.589 -7.853 1.00 0.00 C ATOM 88 CE3 TRP A 6 4.129 7.299 -8.026 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.845 7.874 -7.513 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.544 8.572 -7.684 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.892 8.851 -7.434 1.00 0.00 C ATOM 0 H TRP A 6 5.050 2.526 -7.295 1.00 0.00 H new ATOM 0 HA TRP A 6 2.629 4.116 -7.026 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.060 3.349 -9.567 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.054 4.750 -9.259 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.591 3.388 -8.491 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.159 5.347 -7.873 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.087 7.096 -8.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.885 8.091 -7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.815 9.365 -7.608 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.185 9.857 -7.174 1.00 0.00 H new ATOM 102 N GLU A 7 1.895 1.377 -7.174 1.00 0.00 N ATOM 103 CA GLU A 7 0.948 0.313 -7.444 1.00 0.00 C ATOM 104 C GLU A 7 -0.066 0.238 -6.311 1.00 0.00 C ATOM 105 O GLU A 7 0.236 0.610 -5.176 1.00 0.00 O ATOM 106 CB GLU A 7 1.696 -1.007 -7.597 1.00 0.00 C ATOM 107 CG GLU A 7 0.924 -2.104 -8.306 1.00 0.00 C ATOM 108 CD GLU A 7 1.826 -3.261 -8.676 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.367 -3.920 -7.762 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.060 -3.478 -9.884 1.00 0.00 O ATOM 0 H GLU A 7 2.339 1.321 -6.258 1.00 0.00 H new ATOM 0 HA GLU A 7 0.414 0.515 -8.372 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.620 -0.822 -8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.978 -1.364 -6.607 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.119 -2.459 -7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.459 -1.701 -9.206 1.00 0.00 H new ATOM 117 N TYR A 8 -1.268 -0.220 -6.623 1.00 0.00 N ATOM 118 CA TYR A 8 -2.323 -0.325 -5.626 1.00 0.00 C ATOM 119 C TYR A 8 -1.917 -1.278 -4.510 1.00 0.00 C ATOM 120 O TYR A 8 -1.538 -2.418 -4.766 1.00 0.00 O ATOM 121 CB TYR A 8 -3.633 -0.800 -6.266 1.00 0.00 C ATOM 122 CG TYR A 8 -4.323 0.245 -7.121 1.00 0.00 C ATOM 123 CD1 TYR A 8 -3.653 0.891 -8.153 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.651 0.582 -6.892 1.00 0.00 C ATOM 125 CE1 TYR A 8 -4.286 1.841 -8.931 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.290 1.531 -7.665 1.00 0.00 C ATOM 127 CZ TYR A 8 -5.604 2.158 -8.682 1.00 0.00 C ATOM 128 OH TYR A 8 -6.237 3.105 -9.453 1.00 0.00 O ATOM 0 H TYR A 8 -1.538 -0.525 -7.558 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.481 0.667 -5.202 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.427 -1.677 -6.880 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.316 -1.116 -5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.620 0.646 -8.350 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.193 0.093 -6.096 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.751 2.333 -9.730 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.323 1.781 -7.473 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.162 3.210 -9.148 1.00 0.00 H new ATOM 138 N CYS A 9 -1.996 -0.794 -3.276 1.00 0.00 N ATOM 139 CA CYS A 9 -1.635 -1.591 -2.106 1.00 0.00 C ATOM 140 C CYS A 9 -2.505 -2.844 -2.024 1.00 0.00 C ATOM 141 O CYS A 9 -2.003 -3.934 -1.753 1.00 0.00 O ATOM 142 CB CYS A 9 -1.782 -0.747 -0.834 1.00 0.00 C ATOM 143 SG CYS A 9 -1.354 -1.612 0.713 1.00 0.00 S ATOM 0 H CYS A 9 -2.309 0.152 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.595 -1.905 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.150 0.136 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.812 -0.397 -0.765 1.00 0.00 H new ATOM 148 N ILE A 10 -3.806 -2.667 -2.286 1.00 0.00 N ATOM 149 CA ILE A 10 -4.779 -3.763 -2.270 1.00 0.00 C ATOM 150 C ILE A 10 -5.050 -4.261 -0.849 1.00 0.00 C ATOM 151 O ILE A 10 -4.131 -4.499 -0.067 1.00 0.00 O ATOM 152 CB ILE A 10 -4.329 -4.949 -3.164 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.206 -4.505 -4.626 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.292 -6.125 -3.044 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.499 -3.984 -5.221 1.00 0.00 C ATOM 0 H ILE A 10 -4.212 -1.760 -2.515 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.704 -3.356 -2.677 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.350 -5.278 -2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.446 -3.727 -4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.856 -5.347 -5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.951 -6.941 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.326 -6.463 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.288 -5.813 -3.356 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.330 -3.690 -6.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.257 -4.766 -5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.840 -3.121 -4.650 1.00 0.00 H new ATOM 167 N VAL A 11 -6.323 -4.428 -0.523 1.00 0.00 N ATOM 168 CA VAL A 11 -6.714 -4.912 0.790 1.00 0.00 C ATOM 169 C VAL A 11 -7.833 -5.949 0.658 1.00 0.00 C ATOM 170 O VAL A 11 -8.970 -5.626 0.312 1.00 0.00 O ATOM 171 CB VAL A 11 -7.150 -3.757 1.735 1.00 0.00 C ATOM 172 CG1 VAL A 11 -5.956 -2.892 2.113 1.00 0.00 C ATOM 173 CG2 VAL A 11 -8.236 -2.897 1.100 1.00 0.00 C ATOM 0 H VAL A 11 -7.103 -4.235 -1.151 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.840 -5.382 1.240 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.560 -4.210 2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.283 -2.090 2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.211 -3.503 2.624 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.518 -2.463 1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.517 -2.099 1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.860 -2.462 0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.108 -3.514 0.884 1.00 0.00 H new ATOM 183 N PRO A 12 -7.510 -7.225 0.906 1.00 0.00 N ATOM 184 CA PRO A 12 -8.470 -8.325 0.805 1.00 0.00 C ATOM 185 C PRO A 12 -9.473 -8.312 1.953 1.00 0.00 C ATOM 186 O PRO A 12 -9.146 -7.885 3.059 1.00 0.00 O ATOM 187 CB PRO A 12 -7.597 -9.589 0.874 1.00 0.00 C ATOM 188 CG PRO A 12 -6.183 -9.115 0.775 1.00 0.00 C ATOM 189 CD PRO A 12 -6.179 -7.704 1.287 1.00 0.00 C ATOM 0 HA PRO A 12 -9.065 -8.260 -0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.764 -10.129 1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.837 -10.275 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.519 -9.746 1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.829 -9.157 -0.255 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.027 -7.664 2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.388 -7.109 0.831 1.00 0.00 H new ATOM 197 N ILE A 13 -10.687 -8.788 1.687 1.00 0.00 N ATOM 198 CA ILE A 13 -11.742 -8.841 2.702 1.00 0.00 C ATOM 199 C ILE A 13 -11.434 -9.926 3.739 1.00 0.00 C ATOM 200 O ILE A 13 -12.143 -10.926 3.852 1.00 0.00 O ATOM 201 CB ILE A 13 -13.128 -9.101 2.065 1.00 0.00 C ATOM 202 CG1 ILE A 13 -13.328 -8.197 0.843 1.00 0.00 C ATOM 203 CG2 ILE A 13 -14.236 -8.859 3.084 1.00 0.00 C ATOM 204 CD1 ILE A 13 -14.625 -8.449 0.103 1.00 0.00 C ATOM 0 H ILE A 13 -10.968 -9.145 0.773 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.771 -7.870 3.196 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.172 -10.142 1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -13.300 -7.156 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -12.494 -8.341 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -15.204 -9.046 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -14.104 -9.531 3.932 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -14.193 -7.826 3.430 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.695 -7.772 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.648 -9.480 -0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -15.466 -8.276 0.774 1.00 0.00 H new ATOM 216 N LEU A 14 -10.349 -9.712 4.470 1.00 0.00 N ATOM 217 CA LEU A 14 -9.875 -10.633 5.497 1.00 0.00 C ATOM 218 C LEU A 14 -8.653 -10.036 6.188 1.00 0.00 C ATOM 219 O LEU A 14 -8.310 -10.407 7.308 1.00 0.00 O ATOM 220 CB LEU A 14 -9.541 -12.011 4.893 1.00 0.00 C ATOM 221 CG LEU A 14 -8.608 -12.009 3.673 1.00 0.00 C ATOM 222 CD1 LEU A 14 -7.145 -12.012 4.096 1.00 0.00 C ATOM 223 CD2 LEU A 14 -8.907 -13.201 2.777 1.00 0.00 C ATOM 0 H LEU A 14 -9.764 -8.883 4.366 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.667 -10.780 6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.087 -12.625 5.671 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.475 -12.496 4.609 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.790 -11.093 3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.510 -12.011 3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.937 -11.124 4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.939 -12.904 4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.238 -13.186 1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.757 -14.124 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.940 -13.148 2.434 1.00 0.00 H new ATOM 235 N GLY A 15 -8.003 -9.104 5.498 1.00 0.00 N ATOM 236 CA GLY A 15 -6.827 -8.454 6.032 1.00 0.00 C ATOM 237 C GLY A 15 -6.344 -7.353 5.112 1.00 0.00 C ATOM 238 O GLY A 15 -7.146 -6.568 4.614 1.00 0.00 O ATOM 0 H GLY A 15 -8.277 -8.787 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.053 -8.038 7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.034 -9.189 6.172 1.00 0.00 H new ATOM 242 N PHE A 16 -5.042 -7.302 4.875 1.00 0.00 N ATOM 243 CA PHE A 16 -4.462 -6.292 4.001 1.00 0.00 C ATOM 244 C PHE A 16 -3.019 -6.649 3.667 1.00 0.00 C ATOM 245 O PHE A 16 -2.364 -7.364 4.427 1.00 0.00 O ATOM 246 CB PHE A 16 -4.554 -4.896 4.644 1.00 0.00 C ATOM 247 CG PHE A 16 -3.936 -4.786 6.017 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.560 -4.783 6.186 1.00 0.00 C ATOM 249 CD2 PHE A 16 -4.741 -4.684 7.141 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.000 -4.682 7.445 1.00 0.00 C ATOM 251 CE2 PHE A 16 -4.188 -4.583 8.403 1.00 0.00 C ATOM 252 CZ PHE A 16 -2.815 -4.582 8.555 1.00 0.00 C ATOM 0 H PHE A 16 -4.365 -7.950 5.277 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.031 -6.267 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.069 -4.176 3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.604 -4.611 4.710 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.917 -4.861 5.322 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.815 -4.683 7.029 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.926 -4.681 7.561 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -4.828 -4.505 9.269 1.00 0.00 H new ATOM 0 HZ PHE A 16 -2.380 -4.503 9.540 1.00 0.00 H new ATOM 262 N VAL A 17 -2.537 -6.166 2.529 1.00 0.00 N ATOM 263 CA VAL A 17 -1.170 -6.439 2.105 1.00 0.00 C ATOM 264 C VAL A 17 -0.227 -5.408 2.732 1.00 0.00 C ATOM 265 O VAL A 17 -0.609 -4.691 3.656 1.00 0.00 O ATOM 266 CB VAL A 17 -1.043 -6.431 0.557 1.00 0.00 C ATOM 267 CG1 VAL A 17 0.171 -7.229 0.094 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.305 -6.986 -0.089 1.00 0.00 C ATOM 0 H VAL A 17 -3.072 -5.584 1.884 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.893 -7.436 2.446 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.910 -5.395 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.230 -7.203 -0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.076 -6.793 0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.076 -8.262 0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.195 -6.972 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.465 -8.011 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.160 -6.373 0.197 1.00 0.00 H new ATOM 278 N TYR A 18 0.996 -5.344 2.243 1.00 0.00 N ATOM 279 CA TYR A 18 1.987 -4.417 2.766 1.00 0.00 C ATOM 280 C TYR A 18 3.051 -4.135 1.715 1.00 0.00 C ATOM 281 O TYR A 18 3.421 -5.021 0.949 1.00 0.00 O ATOM 282 CB TYR A 18 2.632 -4.998 4.037 1.00 0.00 C ATOM 283 CG TYR A 18 3.285 -6.353 3.830 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.600 -6.457 3.389 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.576 -7.527 4.057 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.187 -7.690 3.178 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.158 -8.764 3.851 1.00 0.00 C ATOM 288 CZ TYR A 18 4.462 -8.839 3.411 1.00 0.00 C ATOM 289 OH TYR A 18 5.040 -10.071 3.190 1.00 0.00 O ATOM 0 H TYR A 18 1.332 -5.928 1.477 1.00 0.00 H new ATOM 0 HA TYR A 18 1.493 -3.479 3.020 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.381 -4.297 4.406 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.870 -5.087 4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.172 -5.559 3.208 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.553 -7.472 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.208 -7.753 2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.594 -9.667 4.034 1.00 0.00 H new ATOM 0 HH TYR A 18 4.395 -10.778 3.403 1.00 0.00 H new ATOM 299 N CYS A 19 3.530 -2.905 1.677 1.00 0.00 N ATOM 300 CA CYS A 19 4.555 -2.506 0.719 1.00 0.00 C ATOM 301 C CYS A 19 5.920 -3.057 1.099 1.00 0.00 C ATOM 302 O CYS A 19 6.119 -3.553 2.209 1.00 0.00 O ATOM 303 CB CYS A 19 4.635 -0.996 0.668 1.00 0.00 C ATOM 304 SG CYS A 19 3.224 -0.206 -0.163 1.00 0.00 S ATOM 0 H CYS A 19 3.226 -2.158 2.301 1.00 0.00 H new ATOM 0 HA CYS A 19 4.278 -2.910 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.705 -0.612 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.553 -0.709 0.155 1.00 0.00 H new ATOM 309 N CYS A 20 6.865 -2.949 0.171 1.00 0.00 N ATOM 310 CA CYS A 20 8.223 -3.413 0.407 1.00 0.00 C ATOM 311 C CYS A 20 8.870 -2.531 1.455 1.00 0.00 C ATOM 312 O CYS A 20 8.477 -1.375 1.608 1.00 0.00 O ATOM 313 CB CYS A 20 9.036 -3.366 -0.884 1.00 0.00 C ATOM 314 SG CYS A 20 8.177 -4.065 -2.338 1.00 0.00 S ATOM 0 H CYS A 20 6.713 -2.543 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 20 8.194 -4.445 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.300 -2.330 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.969 -3.908 -0.732 1.00 0.00 H new ATOM 319 N PRO A 21 9.854 -3.050 2.203 1.00 0.00 N ATOM 320 CA PRO A 21 10.523 -2.274 3.239 1.00 0.00 C ATOM 321 C PRO A 21 11.019 -0.942 2.710 1.00 0.00 C ATOM 322 O PRO A 21 11.868 -0.876 1.822 1.00 0.00 O ATOM 323 CB PRO A 21 11.684 -3.154 3.667 1.00 0.00 C ATOM 324 CG PRO A 21 11.242 -4.540 3.343 1.00 0.00 C ATOM 325 CD PRO A 21 10.387 -4.418 2.107 1.00 0.00 C ATOM 0 HA PRO A 21 9.853 -2.026 4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.597 -2.894 3.132 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.895 -3.043 4.731 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.097 -5.192 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.677 -4.974 4.168 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.971 -4.560 1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.590 -5.161 2.093 1.00 0.00 H new ATOM 333 N GLY A 22 10.444 0.104 3.253 1.00 0.00 N ATOM 334 CA GLY A 22 10.781 1.446 2.839 1.00 0.00 C ATOM 335 C GLY A 22 9.586 2.176 2.258 1.00 0.00 C ATOM 336 O GLY A 22 9.486 3.395 2.367 1.00 0.00 O ATOM 0 H GLY A 22 9.737 0.052 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.167 2.003 3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.579 1.407 2.097 1.00 0.00 H new ATOM 340 N LEU A 23 8.676 1.425 1.640 1.00 0.00 N ATOM 341 CA LEU A 23 7.487 2.001 1.040 1.00 0.00 C ATOM 342 C LEU A 23 6.286 1.795 1.955 1.00 0.00 C ATOM 343 O LEU A 23 6.201 0.786 2.662 1.00 0.00 O ATOM 344 CB LEU A 23 7.232 1.350 -0.320 1.00 0.00 C ATOM 345 CG LEU A 23 8.417 1.374 -1.287 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.101 0.564 -2.534 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.776 2.806 -1.658 1.00 0.00 C ATOM 0 H LEU A 23 8.746 0.412 1.545 1.00 0.00 H new ATOM 0 HA LEU A 23 7.638 3.071 0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.936 0.313 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.388 1.852 -0.793 1.00 0.00 H new ATOM 0 HG LEU A 23 9.276 0.923 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.954 0.591 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.893 -0.469 -2.254 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.229 0.988 -3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.621 2.803 -2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.921 3.283 -2.136 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.044 3.359 -0.758 1.00 0.00 H new ATOM 359 N ILE A 24 5.361 2.743 1.945 1.00 0.00 N ATOM 360 CA ILE A 24 4.168 2.650 2.776 1.00 0.00 C ATOM 361 C ILE A 24 2.899 2.907 1.965 1.00 0.00 C ATOM 362 O ILE A 24 2.826 3.859 1.186 1.00 0.00 O ATOM 363 CB ILE A 24 4.219 3.633 3.969 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.553 5.052 3.491 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.230 3.160 5.005 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.526 6.091 4.593 1.00 0.00 C ATOM 0 H ILE A 24 5.412 3.585 1.372 1.00 0.00 H new ATOM 0 HA ILE A 24 4.143 1.631 3.163 1.00 0.00 H new ATOM 0 HB ILE A 24 3.234 3.658 4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.542 5.048 3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.844 5.340 2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.254 3.863 5.838 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.943 2.174 5.370 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.219 3.104 4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.772 7.068 4.178 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.531 6.125 5.036 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.256 5.828 5.359 1.00 0.00 H new ATOM 378 N CYS A 25 1.905 2.038 2.148 1.00 0.00 N ATOM 379 CA CYS A 25 0.630 2.156 1.439 1.00 0.00 C ATOM 380 C CYS A 25 -0.043 3.497 1.735 1.00 0.00 C ATOM 381 O CYS A 25 -0.019 3.978 2.867 1.00 0.00 O ATOM 382 CB CYS A 25 -0.304 1.009 1.832 1.00 0.00 C ATOM 383 SG CYS A 25 0.307 -0.645 1.371 1.00 0.00 S ATOM 0 H CYS A 25 1.958 1.242 2.783 1.00 0.00 H new ATOM 0 HA CYS A 25 0.835 2.102 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.462 1.038 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.275 1.169 1.363 1.00 0.00 H new ATOM 388 N GLY A 26 -0.638 4.096 0.708 1.00 0.00 N ATOM 389 CA GLY A 26 -1.299 5.375 0.877 1.00 0.00 C ATOM 390 C GLY A 26 -2.613 5.468 0.117 1.00 0.00 C ATOM 391 O GLY A 26 -3.461 4.582 0.233 1.00 0.00 O ATOM 0 H GLY A 26 -0.674 3.717 -0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.486 5.544 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.633 6.170 0.540 1.00 0.00 H new ATOM 395 N PRO A 27 -2.811 6.549 -0.662 1.00 0.00 N ATOM 396 CA PRO A 27 -4.044 6.786 -1.443 1.00 0.00 C ATOM 397 C PRO A 27 -4.259 5.783 -2.580 1.00 0.00 C ATOM 398 O PRO A 27 -4.134 6.126 -3.756 1.00 0.00 O ATOM 399 CB PRO A 27 -3.843 8.197 -2.007 1.00 0.00 C ATOM 400 CG PRO A 27 -2.368 8.397 -2.020 1.00 0.00 C ATOM 401 CD PRO A 27 -1.842 7.648 -0.831 1.00 0.00 C ATOM 0 HA PRO A 27 -4.930 6.673 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.263 8.286 -3.009 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.338 8.945 -1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.931 8.020 -2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.117 9.456 -1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.834 7.271 -1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.795 8.282 0.054 1.00 0.00 H new ATOM 409 N PHE A 28 -4.575 4.543 -2.209 1.00 0.00 N ATOM 410 CA PHE A 28 -4.813 3.454 -3.160 1.00 0.00 C ATOM 411 C PHE A 28 -3.541 3.131 -3.939 1.00 0.00 C ATOM 412 O PHE A 28 -3.590 2.519 -5.002 1.00 0.00 O ATOM 413 CB PHE A 28 -5.984 3.769 -4.121 1.00 0.00 C ATOM 414 CG PHE A 28 -7.340 3.740 -3.466 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.624 4.542 -2.371 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.333 2.903 -3.951 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.869 4.511 -1.775 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.580 2.868 -3.359 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.849 3.673 -2.270 1.00 0.00 C ATOM 0 H PHE A 28 -4.674 4.262 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.099 2.575 -2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.825 4.754 -4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.972 3.049 -4.940 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.862 5.199 -1.979 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.129 2.271 -4.802 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.076 5.141 -0.923 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.344 2.211 -3.748 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.824 3.647 -1.806 1.00 0.00 H new ATOM 429 N VAL A 29 -2.401 3.515 -3.368 1.00 0.00 N ATOM 430 CA VAL A 29 -1.091 3.261 -3.956 1.00 0.00 C ATOM 431 C VAL A 29 -0.091 3.131 -2.822 1.00 0.00 C ATOM 432 O VAL A 29 -0.469 2.809 -1.695 1.00 0.00 O ATOM 433 CB VAL A 29 -0.637 4.391 -4.936 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.509 4.426 -6.183 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.646 5.749 -4.246 1.00 0.00 C ATOM 0 H VAL A 29 -2.362 4.014 -2.479 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.149 2.346 -4.546 1.00 0.00 H new ATOM 0 HB VAL A 29 0.385 4.166 -5.242 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.167 5.223 -6.844 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.441 3.470 -6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.545 4.611 -5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.326 6.517 -4.950 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.654 5.973 -3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.036 5.730 -3.396 1.00 0.00 H new ATOM 445 N CYS A 30 1.156 3.385 -3.112 1.00 0.00 N ATOM 446 CA CYS A 30 2.211 3.307 -2.125 1.00 0.00 C ATOM 447 C CYS A 30 3.182 4.462 -2.349 1.00 0.00 C ATOM 448 O CYS A 30 3.273 4.996 -3.457 1.00 0.00 O ATOM 449 CB CYS A 30 2.937 1.967 -2.251 1.00 0.00 C ATOM 450 SG CYS A 30 3.983 1.549 -0.828 1.00 0.00 S ATOM 0 H CYS A 30 1.476 3.654 -4.043 1.00 0.00 H new ATOM 0 HA CYS A 30 1.790 3.379 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.198 1.178 -2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.555 1.985 -3.149 1.00 0.00 H new ATOM 455 N VAL A 31 3.899 4.862 -1.318 1.00 0.00 N ATOM 456 CA VAL A 31 4.849 5.954 -1.441 1.00 0.00 C ATOM 457 C VAL A 31 6.118 5.635 -0.671 1.00 0.00 C ATOM 458 O VAL A 31 6.074 4.726 0.179 1.00 0.00 O ATOM 459 CB VAL A 31 4.273 7.301 -0.939 1.00 0.00 C ATOM 460 CG1 VAL A 31 3.169 7.802 -1.858 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.761 7.172 0.489 1.00 0.00 C ATOM 462 OXT VAL A 31 7.151 6.284 -0.942 1.00 0.00 O ATOM 0 H VAL A 31 3.844 4.450 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 31 5.069 6.061 -2.503 1.00 0.00 H new ATOM 0 HB VAL A 31 5.081 8.033 -0.950 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.783 8.749 -1.481 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.569 7.947 -2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.363 7.069 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.361 8.130 0.820 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.975 6.418 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.580 6.875 1.144 1.00 0.00 H new TER 472 VAL A 31