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+ -130:sc= 0.721 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.492 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -135:sc= 0.931 (180deg=-0.701) USER MOD Single : A 5 LYS NZ :NH3+ -177:sc= 1.13 (180deg=0.996) USER MOD Single : A 8 TYR OH : rot 180:sc=-0.000906 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.410 -10.861 0.737 1.00 0.00 N ATOM 2 CA ALA A 1 5.267 -10.193 -0.580 1.00 0.00 C ATOM 3 C ALA A 1 5.031 -8.706 -0.385 1.00 0.00 C ATOM 4 O ALA A 1 4.303 -8.311 0.520 1.00 0.00 O ATOM 5 CB ALA A 1 4.124 -10.814 -1.370 1.00 0.00 C ATOM 0 H1 ALA A 1 6.267 -11.451 0.736 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.485 -10.142 1.485 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.578 -11.459 0.915 1.00 0.00 H new ATOM 0 HA ALA A 1 6.189 -10.331 -1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.033 -10.312 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.326 -11.873 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.194 -10.702 -0.813 1.00 0.00 H new ATOM 13 N CYS A 2 5.652 -7.886 -1.219 1.00 0.00 N ATOM 14 CA CYS A 2 5.505 -6.444 -1.115 1.00 0.00 C ATOM 15 C CYS A 2 5.054 -5.853 -2.443 1.00 0.00 C ATOM 16 O CYS A 2 5.571 -6.209 -3.501 1.00 0.00 O ATOM 17 CB CYS A 2 6.815 -5.821 -0.643 1.00 0.00 C ATOM 18 SG CYS A 2 8.201 -5.898 -1.821 1.00 0.00 S ATOM 0 H CYS A 2 6.263 -8.195 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 2 4.735 -6.217 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.630 -4.775 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.119 -6.316 0.279 1.00 0.00 H new ATOM 23 N SER A 3 4.060 -4.979 -2.376 1.00 0.00 N ATOM 24 CA SER A 3 3.500 -4.346 -3.560 1.00 0.00 C ATOM 25 C SER A 3 4.378 -3.197 -4.052 1.00 0.00 C ATOM 26 O SER A 3 5.060 -2.533 -3.264 1.00 0.00 O ATOM 27 CB SER A 3 2.089 -3.843 -3.254 1.00 0.00 C ATOM 28 OG SER A 3 1.261 -4.903 -2.803 1.00 0.00 O ATOM 0 H SER A 3 3.621 -4.690 -1.502 1.00 0.00 H new ATOM 0 HA SER A 3 3.458 -5.089 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.133 -3.062 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.657 -3.394 -4.148 1.00 0.00 H new ATOM 0 HG SER A 3 0.364 -4.558 -2.612 1.00 0.00 H new ATOM 34 N LYS A 4 4.344 -2.968 -5.363 1.00 0.00 N ATOM 35 CA LYS A 4 5.112 -1.900 -5.992 1.00 0.00 C ATOM 36 C LYS A 4 4.602 -0.532 -5.526 1.00 0.00 C ATOM 37 O LYS A 4 3.413 -0.361 -5.267 1.00 0.00 O ATOM 38 CB LYS A 4 5.022 -2.035 -7.519 1.00 0.00 C ATOM 39 CG LYS A 4 5.628 -0.878 -8.297 1.00 0.00 C ATOM 40 CD LYS A 4 5.624 -1.130 -9.803 1.00 0.00 C ATOM 41 CE LYS A 4 4.224 -1.402 -10.348 1.00 0.00 C ATOM 42 NZ LYS A 4 3.876 -2.852 -10.324 1.00 0.00 N ATOM 0 H LYS A 4 3.785 -3.517 -6.016 1.00 0.00 H new ATOM 0 HA LYS A 4 6.158 -1.982 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.521 -2.957 -7.818 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.974 -2.134 -7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.071 0.034 -8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.652 -0.713 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.047 -0.265 -10.314 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.269 -1.980 -10.027 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.494 -0.846 -9.760 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.157 -1.032 -11.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.437 -3.119 -11.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.739 -3.414 -10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.209 -3.036 -9.547 1.00 0.00 H new ATOM 56 N LYS A 5 5.509 0.431 -5.392 1.00 0.00 N ATOM 57 CA LYS A 5 5.142 1.764 -4.922 1.00 0.00 C ATOM 58 C LYS A 5 3.963 2.358 -5.685 1.00 0.00 C ATOM 59 O LYS A 5 2.897 2.563 -5.135 1.00 0.00 O ATOM 60 CB LYS A 5 6.339 2.721 -4.989 1.00 0.00 C ATOM 61 CG LYS A 5 5.953 4.179 -4.781 1.00 0.00 C ATOM 62 CD LYS A 5 7.106 5.017 -4.265 1.00 0.00 C ATOM 63 CE LYS A 5 6.730 6.490 -4.222 1.00 0.00 C ATOM 64 NZ LYS A 5 7.524 7.232 -3.208 1.00 0.00 N ATOM 0 H LYS A 5 6.500 0.315 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 5 4.832 1.643 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.069 2.433 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.827 2.616 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.599 4.596 -5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.124 4.235 -4.076 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.388 4.680 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.977 4.878 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.889 6.935 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.668 6.588 -3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.204 8.221 -3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.393 6.792 -2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.531 7.203 -3.466 1.00 0.00 H new ATOM 78 N TRP A 6 4.139 2.635 -6.945 1.00 0.00 N ATOM 79 CA TRP A 6 3.068 3.223 -7.726 1.00 0.00 C ATOM 80 C TRP A 6 2.083 2.156 -8.178 1.00 0.00 C ATOM 81 O TRP A 6 1.471 2.257 -9.240 1.00 0.00 O ATOM 82 CB TRP A 6 3.649 3.996 -8.909 1.00 0.00 C ATOM 83 CG TRP A 6 4.849 4.830 -8.541 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.141 4.402 -8.441 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.864 6.222 -8.195 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.963 5.444 -8.092 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.203 6.572 -7.934 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.882 7.208 -8.094 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.580 7.865 -7.579 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.257 8.491 -7.738 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.595 8.810 -7.487 1.00 0.00 C ATOM 0 H TRP A 6 5.004 2.468 -7.458 1.00 0.00 H new ATOM 0 HA TRP A 6 2.517 3.927 -7.102 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.930 3.292 -9.692 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.878 4.644 -9.325 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.470 3.388 -8.612 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.974 5.387 -7.970 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.846 6.973 -8.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.613 8.113 -7.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.503 9.260 -7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.856 9.822 -7.215 1.00 0.00 H new ATOM 102 N GLU A 7 1.922 1.141 -7.344 1.00 0.00 N ATOM 103 CA GLU A 7 0.992 0.064 -7.624 1.00 0.00 C ATOM 104 C GLU A 7 -0.250 0.244 -6.766 1.00 0.00 C ATOM 105 O GLU A 7 -0.155 0.604 -5.592 1.00 0.00 O ATOM 106 CB GLU A 7 1.659 -1.282 -7.359 1.00 0.00 C ATOM 107 CG GLU A 7 0.807 -2.496 -7.665 1.00 0.00 C ATOM 108 CD GLU A 7 1.623 -3.768 -7.598 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.555 -3.910 -8.423 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.366 -4.601 -6.713 1.00 0.00 O ATOM 0 H GLU A 7 2.427 1.042 -6.464 1.00 0.00 H new ATOM 0 HA GLU A 7 0.697 0.088 -8.673 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.572 -1.340 -7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.957 -1.322 -6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.018 -2.553 -6.955 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.368 -2.394 -8.657 1.00 0.00 H new ATOM 117 N TYR A 8 -1.411 0.013 -7.361 1.00 0.00 N ATOM 118 CA TYR A 8 -2.674 0.159 -6.655 1.00 0.00 C ATOM 119 C TYR A 8 -2.740 -0.845 -5.507 1.00 0.00 C ATOM 120 O TYR A 8 -2.677 -2.054 -5.728 1.00 0.00 O ATOM 121 CB TYR A 8 -3.833 -0.069 -7.634 1.00 0.00 C ATOM 122 CG TYR A 8 -5.186 0.382 -7.128 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.467 1.729 -6.942 1.00 0.00 C ATOM 124 CD2 TYR A 8 -6.188 -0.539 -6.857 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.705 2.145 -6.495 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.431 -0.132 -6.411 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.684 1.210 -6.230 1.00 0.00 C ATOM 128 OH TYR A 8 -8.919 1.619 -5.786 1.00 0.00 O ATOM 0 H TYR A 8 -1.504 -0.277 -8.334 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.751 1.165 -6.243 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.614 0.457 -8.564 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.885 -1.131 -7.873 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.704 2.464 -7.151 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.993 -1.592 -6.997 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.906 3.197 -6.354 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.200 -0.862 -6.205 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.493 0.837 -5.648 1.00 0.00 H new ATOM 138 N CYS A 9 -2.850 -0.336 -4.288 1.00 0.00 N ATOM 139 CA CYS A 9 -2.903 -1.184 -3.099 1.00 0.00 C ATOM 140 C CYS A 9 -4.264 -1.857 -2.935 1.00 0.00 C ATOM 141 O CYS A 9 -4.907 -1.737 -1.891 1.00 0.00 O ATOM 142 CB CYS A 9 -2.561 -0.373 -1.846 1.00 0.00 C ATOM 143 SG CYS A 9 -0.861 0.288 -1.826 1.00 0.00 S ATOM 0 H CYS A 9 -2.905 0.664 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.160 -1.971 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.263 0.457 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.704 -1.003 -0.968 1.00 0.00 H new ATOM 148 N ILE A 10 -4.690 -2.584 -3.961 1.00 0.00 N ATOM 149 CA ILE A 10 -5.959 -3.300 -3.930 1.00 0.00 C ATOM 150 C ILE A 10 -5.787 -4.619 -3.160 1.00 0.00 C ATOM 151 O ILE A 10 -5.934 -5.718 -3.696 1.00 0.00 O ATOM 152 CB ILE A 10 -6.505 -3.537 -5.365 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.860 -4.258 -5.325 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.498 -4.301 -6.222 1.00 0.00 C ATOM 155 CD1 ILE A 10 -8.502 -4.429 -6.686 1.00 0.00 C ATOM 0 H ILE A 10 -4.170 -2.693 -4.832 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.699 -2.691 -3.410 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.658 -2.562 -5.828 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.725 -5.240 -4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.539 -3.700 -4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.910 -4.451 -7.220 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.573 -3.729 -6.293 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.292 -5.269 -5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.455 -4.946 -6.576 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.670 -3.450 -7.135 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.843 -5.014 -7.328 1.00 0.00 H new ATOM 167 N VAL A 11 -5.434 -4.485 -1.891 1.00 0.00 N ATOM 168 CA VAL A 11 -5.205 -5.633 -1.029 1.00 0.00 C ATOM 169 C VAL A 11 -6.483 -6.446 -0.816 1.00 0.00 C ATOM 170 O VAL A 11 -7.530 -5.906 -0.455 1.00 0.00 O ATOM 171 CB VAL A 11 -4.616 -5.200 0.335 1.00 0.00 C ATOM 172 CG1 VAL A 11 -3.243 -4.573 0.143 1.00 0.00 C ATOM 173 CG2 VAL A 11 -5.542 -4.230 1.056 1.00 0.00 C ATOM 0 H VAL A 11 -5.299 -3.584 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.480 -6.270 -1.535 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.516 -6.092 0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.841 -4.273 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.573 -5.298 -0.319 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.330 -3.698 -0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.099 -3.945 2.010 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.686 -3.340 0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.505 -4.709 1.231 1.00 0.00 H new ATOM 183 N PRO A 12 -6.409 -7.763 -1.051 1.00 0.00 N ATOM 184 CA PRO A 12 -7.551 -8.663 -0.890 1.00 0.00 C ATOM 185 C PRO A 12 -8.005 -8.746 0.564 1.00 0.00 C ATOM 186 O PRO A 12 -7.182 -8.827 1.475 1.00 0.00 O ATOM 187 CB PRO A 12 -7.022 -10.025 -1.363 1.00 0.00 C ATOM 188 CG PRO A 12 -5.776 -9.720 -2.124 1.00 0.00 C ATOM 189 CD PRO A 12 -5.208 -8.480 -1.501 1.00 0.00 C ATOM 0 HA PRO A 12 -8.420 -8.321 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.816 -10.682 -0.518 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.752 -10.534 -1.992 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.069 -10.547 -2.063 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.992 -9.563 -3.181 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.541 -8.713 -0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.632 -7.895 -2.218 1.00 0.00 H new ATOM 197 N ILE A 13 -9.315 -8.720 0.773 1.00 0.00 N ATOM 198 CA ILE A 13 -9.884 -8.782 2.117 1.00 0.00 C ATOM 199 C ILE A 13 -9.405 -10.020 2.879 1.00 0.00 C ATOM 200 O ILE A 13 -9.192 -9.969 4.087 1.00 0.00 O ATOM 201 CB ILE A 13 -11.429 -8.764 2.082 1.00 0.00 C ATOM 202 CG1 ILE A 13 -11.966 -9.864 1.157 1.00 0.00 C ATOM 203 CG2 ILE A 13 -11.928 -7.396 1.638 1.00 0.00 C ATOM 204 CD1 ILE A 13 -13.476 -9.966 1.140 1.00 0.00 C ATOM 0 H ILE A 13 -10.008 -8.656 0.027 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.534 -7.893 2.641 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.800 -8.960 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.613 -9.677 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.550 -10.822 1.468 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -13.018 -7.395 1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.578 -6.637 2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -11.546 -7.175 0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -13.779 -10.765 0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.837 -10.184 2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.901 -9.022 0.799 1.00 0.00 H new ATOM 216 N LEU A 14 -9.233 -11.127 2.167 1.00 0.00 N ATOM 217 CA LEU A 14 -8.779 -12.366 2.784 1.00 0.00 C ATOM 218 C LEU A 14 -7.290 -12.600 2.520 1.00 0.00 C ATOM 219 O LEU A 14 -6.833 -13.740 2.464 1.00 0.00 O ATOM 220 CB LEU A 14 -9.601 -13.563 2.274 1.00 0.00 C ATOM 221 CG LEU A 14 -9.413 -13.937 0.794 1.00 0.00 C ATOM 222 CD1 LEU A 14 -9.944 -15.337 0.535 1.00 0.00 C ATOM 223 CD2 LEU A 14 -10.111 -12.940 -0.121 1.00 0.00 C ATOM 0 H LEU A 14 -9.401 -11.192 1.163 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.927 -12.273 3.860 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.351 -14.433 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.657 -13.350 2.442 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.346 -13.910 0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.805 -15.590 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.403 -16.052 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.005 -15.375 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.959 -13.232 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.178 -12.928 0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.696 -11.945 0.041 1.00 0.00 H new ATOM 235 N GLY A 15 -6.537 -11.520 2.360 1.00 0.00 N ATOM 236 CA GLY A 15 -5.115 -11.650 2.104 1.00 0.00 C ATOM 237 C GLY A 15 -4.459 -10.314 1.833 1.00 0.00 C ATOM 238 O GLY A 15 -3.863 -10.115 0.775 1.00 0.00 O ATOM 0 H GLY A 15 -6.882 -10.561 2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.635 -12.121 2.961 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.960 -12.309 1.250 1.00 0.00 H new ATOM 242 N PHE A 16 -4.587 -9.396 2.782 1.00 0.00 N ATOM 243 CA PHE A 16 -4.014 -8.063 2.642 1.00 0.00 C ATOM 244 C PHE A 16 -2.496 -8.121 2.482 1.00 0.00 C ATOM 245 O PHE A 16 -1.807 -8.855 3.190 1.00 0.00 O ATOM 246 CB PHE A 16 -4.415 -7.174 3.831 1.00 0.00 C ATOM 247 CG PHE A 16 -4.285 -7.832 5.183 1.00 0.00 C ATOM 248 CD1 PHE A 16 -3.043 -8.039 5.762 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.415 -8.242 5.872 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.930 -8.641 7.000 1.00 0.00 C ATOM 251 CE2 PHE A 16 -5.309 -8.846 7.111 1.00 0.00 C ATOM 252 CZ PHE A 16 -4.065 -9.045 7.676 1.00 0.00 C ATOM 0 H PHE A 16 -5.084 -9.550 3.659 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.418 -7.618 1.733 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.799 -6.275 3.819 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.448 -6.854 3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.152 -7.726 5.238 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.391 -8.088 5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.955 -8.796 7.439 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.198 -9.162 7.636 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.979 -9.515 8.644 1.00 0.00 H new ATOM 262 N VAL A 17 -1.991 -7.352 1.529 1.00 0.00 N ATOM 263 CA VAL A 17 -0.564 -7.310 1.252 1.00 0.00 C ATOM 264 C VAL A 17 0.080 -6.141 2.000 1.00 0.00 C ATOM 265 O VAL A 17 -0.558 -5.500 2.837 1.00 0.00 O ATOM 266 CB VAL A 17 -0.288 -7.176 -0.269 1.00 0.00 C ATOM 267 CG1 VAL A 17 1.061 -7.779 -0.637 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.400 -7.825 -1.083 1.00 0.00 C ATOM 0 H VAL A 17 -2.553 -6.745 0.932 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.127 -8.248 1.595 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.262 -6.113 -0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.228 -7.671 -1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.851 -7.262 -0.093 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.071 -8.837 -0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.183 -7.718 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.465 -8.883 -0.831 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.349 -7.339 -0.855 1.00 0.00 H new ATOM 278 N TYR A 18 1.336 -5.870 1.690 1.00 0.00 N ATOM 279 CA TYR A 18 2.083 -4.790 2.316 1.00 0.00 C ATOM 280 C TYR A 18 3.233 -4.379 1.408 1.00 0.00 C ATOM 281 O TYR A 18 3.754 -5.201 0.663 1.00 0.00 O ATOM 282 CB TYR A 18 2.614 -5.236 3.690 1.00 0.00 C ATOM 283 CG TYR A 18 3.465 -6.492 3.643 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.824 -6.431 3.354 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.901 -7.743 3.867 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.593 -7.576 3.288 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.665 -8.892 3.807 1.00 0.00 C ATOM 288 CZ TYR A 18 5.009 -8.803 3.516 1.00 0.00 C ATOM 289 OH TYR A 18 5.771 -9.950 3.439 1.00 0.00 O ATOM 0 H TYR A 18 1.869 -6.393 0.995 1.00 0.00 H new ATOM 0 HA TYR A 18 1.424 -3.935 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.203 -4.426 4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.769 -5.406 4.357 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.286 -5.471 3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.847 -7.818 4.092 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.646 -7.510 3.059 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.211 -9.855 3.987 1.00 0.00 H new ATOM 0 HH TYR A 18 5.208 -10.730 3.627 1.00 0.00 H new ATOM 299 N CYS A 19 3.611 -3.113 1.453 1.00 0.00 N ATOM 300 CA CYS A 19 4.698 -2.604 0.621 1.00 0.00 C ATOM 301 C CYS A 19 6.057 -3.115 1.076 1.00 0.00 C ATOM 302 O CYS A 19 6.204 -3.627 2.188 1.00 0.00 O ATOM 303 CB CYS A 19 4.712 -1.097 0.691 1.00 0.00 C ATOM 304 SG CYS A 19 3.294 -0.296 -0.114 1.00 0.00 S ATOM 0 H CYS A 19 3.182 -2.413 2.058 1.00 0.00 H new ATOM 0 HA CYS A 19 4.522 -2.954 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.739 -0.794 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.630 -0.732 0.230 1.00 0.00 H new ATOM 309 N CYS A 20 7.055 -2.945 0.215 1.00 0.00 N ATOM 310 CA CYS A 20 8.416 -3.354 0.526 1.00 0.00 C ATOM 311 C CYS A 20 8.962 -2.440 1.606 1.00 0.00 C ATOM 312 O CYS A 20 8.520 -1.296 1.717 1.00 0.00 O ATOM 313 CB CYS A 20 9.305 -3.267 -0.716 1.00 0.00 C ATOM 314 SG CYS A 20 8.550 -3.939 -2.239 1.00 0.00 S ATOM 0 H CYS A 20 6.944 -2.524 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 20 8.410 -4.388 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.568 -2.223 -0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.234 -3.802 -0.520 1.00 0.00 H new ATOM 319 N PRO A 21 9.915 -2.914 2.422 1.00 0.00 N ATOM 320 CA PRO A 21 10.486 -2.099 3.486 1.00 0.00 C ATOM 321 C PRO A 21 10.976 -0.762 2.967 1.00 0.00 C ATOM 322 O PRO A 21 11.874 -0.686 2.129 1.00 0.00 O ATOM 323 CB PRO A 21 11.642 -2.934 4.010 1.00 0.00 C ATOM 324 CG PRO A 21 11.273 -4.340 3.672 1.00 0.00 C ATOM 325 CD PRO A 21 10.503 -4.262 2.379 1.00 0.00 C ATOM 0 HA PRO A 21 9.753 -1.859 4.256 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.583 -2.647 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.769 -2.805 5.085 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.161 -4.962 3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.668 -4.786 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.154 -4.391 1.514 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.736 -5.035 2.319 1.00 0.00 H new ATOM 333 N GLY A 22 10.345 0.278 3.458 1.00 0.00 N ATOM 334 CA GLY A 22 10.672 1.622 3.041 1.00 0.00 C ATOM 335 C GLY A 22 9.484 2.323 2.414 1.00 0.00 C ATOM 336 O GLY A 22 9.349 3.539 2.522 1.00 0.00 O ATOM 0 H GLY A 22 9.598 0.219 4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.019 2.195 3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.494 1.591 2.326 1.00 0.00 H new ATOM 340 N LEU A 23 8.619 1.550 1.762 1.00 0.00 N ATOM 341 CA LEU A 23 7.436 2.093 1.117 1.00 0.00 C ATOM 342 C LEU A 23 6.196 1.740 1.928 1.00 0.00 C ATOM 343 O LEU A 23 6.177 0.718 2.620 1.00 0.00 O ATOM 344 CB LEU A 23 7.319 1.532 -0.301 1.00 0.00 C ATOM 345 CG LEU A 23 8.546 1.739 -1.191 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.375 1.006 -2.511 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.789 3.222 -1.431 1.00 0.00 C ATOM 0 H LEU A 23 8.720 0.539 1.669 1.00 0.00 H new ATOM 0 HA LEU A 23 7.521 3.178 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.115 0.463 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.458 1.992 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 23 9.416 1.328 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.257 1.164 -3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.251 -0.060 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.494 1.388 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.666 3.349 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.919 3.658 -1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.956 3.722 -0.477 1.00 0.00 H new ATOM 359 N ILE A 24 5.168 2.573 1.852 1.00 0.00 N ATOM 360 CA ILE A 24 3.931 2.328 2.593 1.00 0.00 C ATOM 361 C ILE A 24 2.698 2.736 1.790 1.00 0.00 C ATOM 362 O ILE A 24 2.664 3.807 1.185 1.00 0.00 O ATOM 363 CB ILE A 24 3.910 3.081 3.945 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.312 4.549 3.753 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.817 2.399 4.961 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.226 5.378 5.018 1.00 0.00 C ATOM 0 H ILE A 24 5.162 3.423 1.288 1.00 0.00 H new ATOM 0 HA ILE A 24 3.902 1.254 2.778 1.00 0.00 H new ATOM 0 HB ILE A 24 2.892 3.055 4.333 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.332 4.589 3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.670 4.995 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.785 2.947 5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.476 1.377 5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.840 2.385 4.584 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.526 6.404 4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.201 5.370 5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.889 4.958 5.774 1.00 0.00 H new ATOM 378 N CYS A 25 1.680 1.875 1.794 1.00 0.00 N ATOM 379 CA CYS A 25 0.437 2.162 1.078 1.00 0.00 C ATOM 380 C CYS A 25 -0.267 3.379 1.679 1.00 0.00 C ATOM 381 O CYS A 25 -0.385 3.499 2.897 1.00 0.00 O ATOM 382 CB CYS A 25 -0.509 0.957 1.114 1.00 0.00 C ATOM 383 SG CYS A 25 -0.091 -0.370 -0.063 1.00 0.00 S ATOM 0 H CYS A 25 1.691 0.979 2.282 1.00 0.00 H new ATOM 0 HA CYS A 25 0.698 2.375 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.511 0.543 2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.523 1.301 0.909 1.00 0.00 H new ATOM 388 N GLY A 26 -0.727 4.273 0.815 1.00 0.00 N ATOM 389 CA GLY A 26 -1.408 5.469 1.264 1.00 0.00 C ATOM 390 C GLY A 26 -2.663 5.757 0.457 1.00 0.00 C ATOM 391 O GLY A 26 -3.702 5.138 0.688 1.00 0.00 O ATOM 0 H GLY A 26 -0.639 4.189 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.672 5.360 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.730 6.319 1.192 1.00 0.00 H new ATOM 395 N PRO A 27 -2.599 6.700 -0.503 1.00 0.00 N ATOM 396 CA PRO A 27 -3.743 7.082 -1.348 1.00 0.00 C ATOM 397 C PRO A 27 -4.107 6.015 -2.381 1.00 0.00 C ATOM 398 O PRO A 27 -4.094 6.267 -3.585 1.00 0.00 O ATOM 399 CB PRO A 27 -3.275 8.370 -2.047 1.00 0.00 C ATOM 400 CG PRO A 27 -1.996 8.756 -1.377 1.00 0.00 C ATOM 401 CD PRO A 27 -1.407 7.487 -0.837 1.00 0.00 C ATOM 0 HA PRO A 27 -4.646 7.211 -0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.123 8.203 -3.113 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.020 9.160 -1.951 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.315 9.232 -2.083 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.177 9.473 -0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.782 6.984 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.783 7.669 0.038 1.00 0.00 H new ATOM 409 N PHE A 28 -4.417 4.824 -1.883 1.00 0.00 N ATOM 410 CA PHE A 28 -4.783 3.669 -2.709 1.00 0.00 C ATOM 411 C PHE A 28 -3.607 3.238 -3.590 1.00 0.00 C ATOM 412 O PHE A 28 -3.767 2.454 -4.523 1.00 0.00 O ATOM 413 CB PHE A 28 -6.052 3.941 -3.555 1.00 0.00 C ATOM 414 CG PHE A 28 -7.312 4.068 -2.739 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.462 5.086 -1.808 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.353 3.169 -2.911 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.623 5.202 -1.066 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.515 3.281 -2.173 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.650 4.299 -1.248 1.00 0.00 C ATOM 0 H PHE A 28 -4.423 4.626 -0.882 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.022 2.846 -2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.907 4.858 -4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.177 3.133 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.662 5.797 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.254 2.371 -3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.726 5.999 -0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.318 2.573 -2.319 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.557 4.387 -0.669 1.00 0.00 H new ATOM 429 N VAL A 29 -2.417 3.720 -3.238 1.00 0.00 N ATOM 430 CA VAL A 29 -1.178 3.388 -3.930 1.00 0.00 C ATOM 431 C VAL A 29 -0.070 3.461 -2.902 1.00 0.00 C ATOM 432 O VAL A 29 -0.264 4.044 -1.835 1.00 0.00 O ATOM 433 CB VAL A 29 -0.838 4.349 -5.105 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.823 4.187 -6.253 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.805 5.796 -4.631 1.00 0.00 C ATOM 0 H VAL A 29 -2.287 4.360 -2.454 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.290 2.398 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 29 0.154 4.084 -5.471 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.559 4.872 -7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.787 3.162 -6.622 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.830 4.411 -5.902 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.565 6.449 -5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.780 6.069 -4.226 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.046 5.908 -3.856 1.00 0.00 H new ATOM 445 N CYS A 30 1.067 2.884 -3.192 1.00 0.00 N ATOM 446 CA CYS A 30 2.173 2.903 -2.256 1.00 0.00 C ATOM 447 C CYS A 30 3.028 4.149 -2.472 1.00 0.00 C ATOM 448 O CYS A 30 3.096 4.688 -3.580 1.00 0.00 O ATOM 449 CB CYS A 30 3.017 1.641 -2.427 1.00 0.00 C ATOM 450 SG CYS A 30 4.128 1.304 -1.032 1.00 0.00 S ATOM 0 H CYS A 30 1.256 2.394 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 30 1.779 2.929 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.353 0.788 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.610 1.733 -3.337 1.00 0.00 H new ATOM 455 N VAL A 31 3.680 4.615 -1.423 1.00 0.00 N ATOM 456 CA VAL A 31 4.528 5.789 -1.520 1.00 0.00 C ATOM 457 C VAL A 31 5.788 5.585 -0.695 1.00 0.00 C ATOM 458 O VAL A 31 5.787 4.678 0.160 1.00 0.00 O ATOM 459 CB VAL A 31 3.814 7.081 -1.049 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.679 7.456 -1.991 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.296 6.930 0.375 1.00 0.00 C ATOM 462 OXT VAL A 31 6.774 6.319 -0.930 1.00 0.00 O ATOM 0 H VAL A 31 3.639 4.198 -0.493 1.00 0.00 H new ATOM 0 HA VAL A 31 4.777 5.915 -2.574 1.00 0.00 H new ATOM 0 HB VAL A 31 4.548 7.887 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.197 8.366 -1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.077 7.624 -2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.949 6.647 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.799 7.851 0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.587 6.103 0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.131 6.728 1.046 1.00 0.00 H new TER 472 VAL A 31