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+ -107:sc= 0.469 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.341 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -139:sc= 0.238 (180deg=-1.23!) USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 1.13 (180deg=0.992) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.530 -10.806 0.757 1.00 0.00 N ATOM 2 CA ALA A 1 5.150 -10.174 -0.530 1.00 0.00 C ATOM 3 C ALA A 1 4.966 -8.680 -0.332 1.00 0.00 C ATOM 4 O ALA A 1 4.434 -8.257 0.686 1.00 0.00 O ATOM 5 CB ALA A 1 3.877 -10.802 -1.077 1.00 0.00 C ATOM 0 H1 ALA A 1 6.535 -11.072 0.730 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.370 -10.134 1.534 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.951 -11.656 0.910 1.00 0.00 H new ATOM 0 HA ALA A 1 5.947 -10.339 -1.255 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.613 -10.326 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.038 -11.868 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.066 -10.663 -0.362 1.00 0.00 H new ATOM 13 N CYS A 2 5.418 -7.886 -1.290 1.00 0.00 N ATOM 14 CA CYS A 2 5.309 -6.440 -1.191 1.00 0.00 C ATOM 15 C CYS A 2 4.883 -5.835 -2.520 1.00 0.00 C ATOM 16 O CYS A 2 5.391 -6.207 -3.577 1.00 0.00 O ATOM 17 CB CYS A 2 6.639 -5.850 -0.734 1.00 0.00 C ATOM 18 SG CYS A 2 8.042 -6.128 -1.859 1.00 0.00 S ATOM 0 H CYS A 2 5.864 -8.219 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 2 4.543 -6.199 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.513 -4.776 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.888 -6.270 0.241 1.00 0.00 H new ATOM 23 N SER A 3 3.936 -4.914 -2.457 1.00 0.00 N ATOM 24 CA SER A 3 3.423 -4.254 -3.644 1.00 0.00 C ATOM 25 C SER A 3 4.349 -3.119 -4.078 1.00 0.00 C ATOM 26 O SER A 3 4.997 -2.481 -3.244 1.00 0.00 O ATOM 27 CB SER A 3 2.018 -3.715 -3.369 1.00 0.00 C ATOM 28 OG SER A 3 1.167 -4.744 -2.888 1.00 0.00 O ATOM 0 H SER A 3 3.504 -4.605 -1.586 1.00 0.00 H new ATOM 0 HA SER A 3 3.376 -4.982 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.070 -2.909 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.602 -3.290 -4.282 1.00 0.00 H new ATOM 0 HG SER A 3 0.274 -4.377 -2.717 1.00 0.00 H new ATOM 34 N LYS A 4 4.397 -2.872 -5.383 1.00 0.00 N ATOM 35 CA LYS A 4 5.222 -1.806 -5.942 1.00 0.00 C ATOM 36 C LYS A 4 4.702 -0.451 -5.469 1.00 0.00 C ATOM 37 O LYS A 4 3.517 -0.307 -5.174 1.00 0.00 O ATOM 38 CB LYS A 4 5.217 -1.880 -7.470 1.00 0.00 C ATOM 39 CG LYS A 4 5.882 -3.133 -8.027 1.00 0.00 C ATOM 40 CD LYS A 4 5.340 -3.491 -9.403 1.00 0.00 C ATOM 41 CE LYS A 4 5.559 -2.374 -10.414 1.00 0.00 C ATOM 42 NZ LYS A 4 4.490 -2.357 -11.450 1.00 0.00 N ATOM 0 H LYS A 4 3.870 -3.400 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 4 6.249 -1.929 -5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.187 -1.839 -7.823 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.726 -1.002 -7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.959 -2.977 -8.089 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.719 -3.966 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.825 -4.400 -9.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.274 -3.707 -9.327 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.582 -1.414 -9.898 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.530 -2.501 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.913 -2.172 -12.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.007 -3.278 -11.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.802 -1.609 -11.227 1.00 0.00 H new ATOM 56 N LYS A 5 5.591 0.528 -5.363 1.00 0.00 N ATOM 57 CA LYS A 5 5.202 1.849 -4.884 1.00 0.00 C ATOM 58 C LYS A 5 4.013 2.426 -5.642 1.00 0.00 C ATOM 59 O LYS A 5 2.953 2.627 -5.086 1.00 0.00 O ATOM 60 CB LYS A 5 6.382 2.829 -4.939 1.00 0.00 C ATOM 61 CG LYS A 5 5.962 4.279 -4.732 1.00 0.00 C ATOM 62 CD LYS A 5 7.096 5.147 -4.227 1.00 0.00 C ATOM 63 CE LYS A 5 6.676 6.606 -4.169 1.00 0.00 C ATOM 64 NZ LYS A 5 7.448 7.366 -3.149 1.00 0.00 N ATOM 0 H LYS A 5 6.579 0.435 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 5 4.895 1.715 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.110 2.555 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.880 2.735 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.591 4.684 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.136 4.316 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.402 4.813 -3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.961 5.039 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.819 7.064 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.612 6.669 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.108 8.348 -3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.319 6.925 -2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.457 7.357 -3.400 1.00 0.00 H new ATOM 78 N TRP A 6 4.177 2.694 -6.904 1.00 0.00 N ATOM 79 CA TRP A 6 3.092 3.269 -7.672 1.00 0.00 C ATOM 80 C TRP A 6 2.101 2.198 -8.109 1.00 0.00 C ATOM 81 O TRP A 6 1.405 2.351 -9.111 1.00 0.00 O ATOM 82 CB TRP A 6 3.654 4.046 -8.861 1.00 0.00 C ATOM 83 CG TRP A 6 4.828 4.918 -8.492 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.136 4.532 -8.398 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.800 6.307 -8.134 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.923 5.599 -8.046 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.127 6.700 -7.875 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.787 7.261 -8.021 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.465 8.001 -7.512 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.121 8.553 -7.657 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.451 8.913 -7.409 1.00 0.00 C ATOM 0 H TRP A 6 5.038 2.529 -7.426 1.00 0.00 H new ATOM 0 HA TRP A 6 2.542 3.967 -7.041 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.960 3.343 -9.636 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.866 4.667 -9.287 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.498 3.530 -8.576 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.936 5.576 -7.930 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.759 6.994 -8.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.490 8.280 -7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.343 9.296 -7.563 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.681 9.931 -7.131 1.00 0.00 H new ATOM 102 N GLU A 7 2.016 1.129 -7.324 1.00 0.00 N ATOM 103 CA GLU A 7 1.079 0.059 -7.614 1.00 0.00 C ATOM 104 C GLU A 7 -0.200 0.289 -6.823 1.00 0.00 C ATOM 105 O GLU A 7 -0.152 0.670 -5.650 1.00 0.00 O ATOM 106 CB GLU A 7 1.666 -1.306 -7.258 1.00 0.00 C ATOM 107 CG GLU A 7 1.336 -2.401 -8.261 1.00 0.00 C ATOM 108 CD GLU A 7 2.096 -2.249 -9.564 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.816 -1.242 -9.731 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.008 -3.147 -10.424 1.00 0.00 O ATOM 0 H GLU A 7 2.582 0.984 -6.488 1.00 0.00 H new ATOM 0 HA GLU A 7 0.867 0.065 -8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.749 -1.215 -7.178 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.298 -1.604 -6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.566 -3.372 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.266 -2.390 -8.466 1.00 0.00 H new ATOM 117 N TYR A 8 -1.335 0.059 -7.459 1.00 0.00 N ATOM 118 CA TYR A 8 -2.622 0.238 -6.808 1.00 0.00 C ATOM 119 C TYR A 8 -2.771 -0.756 -5.660 1.00 0.00 C ATOM 120 O TYR A 8 -2.530 -1.953 -5.830 1.00 0.00 O ATOM 121 CB TYR A 8 -3.754 0.052 -7.827 1.00 0.00 C ATOM 122 CG TYR A 8 -5.147 0.145 -7.241 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.587 1.304 -6.617 1.00 0.00 C ATOM 124 CD2 TYR A 8 -6.024 -0.930 -7.318 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.858 1.389 -6.082 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.298 -0.852 -6.787 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.710 0.309 -6.170 1.00 0.00 C ATOM 128 OH TYR A 8 -8.977 0.390 -5.640 1.00 0.00 O ATOM 0 H TYR A 8 -1.392 -0.253 -8.428 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.679 1.248 -6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.651 0.806 -8.608 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.639 -0.920 -8.306 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.924 2.154 -6.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.705 -1.842 -7.801 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.183 2.298 -5.597 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.967 -1.697 -6.855 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.448 -0.457 -5.788 1.00 0.00 H new ATOM 138 N CYS A 9 -3.157 -0.252 -4.496 1.00 0.00 N ATOM 139 CA CYS A 9 -3.331 -1.085 -3.310 1.00 0.00 C ATOM 140 C CYS A 9 -4.592 -1.945 -3.401 1.00 0.00 C ATOM 141 O CYS A 9 -5.497 -1.822 -2.575 1.00 0.00 O ATOM 142 CB CYS A 9 -3.389 -0.221 -2.048 1.00 0.00 C ATOM 143 SG CYS A 9 -1.866 0.714 -1.698 1.00 0.00 S ATOM 0 H CYS A 9 -3.357 0.737 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.469 -1.749 -3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.217 0.481 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.610 -0.862 -1.195 1.00 0.00 H new ATOM 148 N ILE A 10 -4.640 -2.825 -4.393 1.00 0.00 N ATOM 149 CA ILE A 10 -5.777 -3.722 -4.580 1.00 0.00 C ATOM 150 C ILE A 10 -5.674 -4.899 -3.595 1.00 0.00 C ATOM 151 O ILE A 10 -5.713 -6.074 -3.962 1.00 0.00 O ATOM 152 CB ILE A 10 -5.861 -4.209 -6.054 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.109 -5.075 -6.278 1.00 0.00 C ATOM 154 CG2 ILE A 10 -4.593 -4.953 -6.461 1.00 0.00 C ATOM 155 CD1 ILE A 10 -7.304 -5.505 -7.718 1.00 0.00 C ATOM 0 H ILE A 10 -3.900 -2.938 -5.086 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.700 -3.181 -4.370 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.947 -3.329 -6.692 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.041 -5.963 -5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.989 -4.520 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.681 -5.282 -7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.734 -4.289 -6.362 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.457 -5.821 -5.815 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.205 -6.113 -7.797 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.404 -4.623 -8.351 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.443 -6.089 -8.043 1.00 0.00 H new ATOM 167 N VAL A 11 -5.516 -4.556 -2.327 1.00 0.00 N ATOM 168 CA VAL A 11 -5.382 -5.538 -1.269 1.00 0.00 C ATOM 169 C VAL A 11 -6.738 -6.114 -0.864 1.00 0.00 C ATOM 170 O VAL A 11 -7.714 -5.382 -0.692 1.00 0.00 O ATOM 171 CB VAL A 11 -4.677 -4.931 -0.033 1.00 0.00 C ATOM 172 CG1 VAL A 11 -3.269 -4.483 -0.393 1.00 0.00 C ATOM 173 CG2 VAL A 11 -5.472 -3.764 0.539 1.00 0.00 C ATOM 0 H VAL A 11 -5.477 -3.589 -2.005 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.768 -6.349 -1.660 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.617 -5.705 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.786 -4.058 0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.694 -5.339 -0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.317 -3.730 -1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.951 -3.359 1.406 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.574 -2.987 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.461 -4.110 0.839 1.00 0.00 H new ATOM 183 N PRO A 12 -6.815 -7.443 -0.713 1.00 0.00 N ATOM 184 CA PRO A 12 -8.051 -8.122 -0.324 1.00 0.00 C ATOM 185 C PRO A 12 -8.481 -7.735 1.089 1.00 0.00 C ATOM 186 O PRO A 12 -7.657 -7.669 2.000 1.00 0.00 O ATOM 187 CB PRO A 12 -7.691 -9.615 -0.384 1.00 0.00 C ATOM 188 CG PRO A 12 -6.423 -9.684 -1.166 1.00 0.00 C ATOM 189 CD PRO A 12 -5.710 -8.388 -0.910 1.00 0.00 C ATOM 0 HA PRO A 12 -8.885 -7.856 -0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.559 -10.028 0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.481 -10.191 -0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.816 -10.533 -0.851 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.626 -9.815 -2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.067 -8.447 -0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.077 -8.101 -1.750 1.00 0.00 H new ATOM 197 N ILE A 13 -9.771 -7.470 1.261 1.00 0.00 N ATOM 198 CA ILE A 13 -10.311 -7.074 2.561 1.00 0.00 C ATOM 199 C ILE A 13 -9.970 -8.097 3.651 1.00 0.00 C ATOM 200 O ILE A 13 -9.676 -7.732 4.787 1.00 0.00 O ATOM 201 CB ILE A 13 -11.846 -6.857 2.489 1.00 0.00 C ATOM 202 CG1 ILE A 13 -12.404 -6.470 3.865 1.00 0.00 C ATOM 203 CG2 ILE A 13 -12.549 -8.097 1.950 1.00 0.00 C ATOM 204 CD1 ILE A 13 -13.884 -6.150 3.855 1.00 0.00 C ATOM 0 H ILE A 13 -10.466 -7.522 0.516 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.840 -6.128 2.827 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.038 -6.036 1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.223 -7.287 4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.857 -5.604 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -13.623 -7.918 1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.180 -8.318 0.948 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.347 -8.944 2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.206 -5.886 4.862 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.071 -5.312 3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -14.442 -7.021 3.513 1.00 0.00 H new ATOM 216 N LEU A 14 -9.998 -9.377 3.298 1.00 0.00 N ATOM 217 CA LEU A 14 -9.687 -10.435 4.252 1.00 0.00 C ATOM 218 C LEU A 14 -8.250 -10.933 4.078 1.00 0.00 C ATOM 219 O LEU A 14 -7.952 -12.095 4.346 1.00 0.00 O ATOM 220 CB LEU A 14 -10.674 -11.607 4.109 1.00 0.00 C ATOM 221 CG LEU A 14 -10.586 -12.417 2.806 1.00 0.00 C ATOM 222 CD1 LEU A 14 -11.309 -13.745 2.963 1.00 0.00 C ATOM 223 CD2 LEU A 14 -11.174 -11.645 1.632 1.00 0.00 C ATOM 0 H LEU A 14 -10.232 -9.707 2.362 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.785 -10.015 5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.520 -12.288 4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.687 -11.214 4.200 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.532 -12.601 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.239 -14.309 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.849 -14.316 3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.357 -13.563 3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.096 -12.246 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.222 -11.423 1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.625 -10.713 1.498 1.00 0.00 H new ATOM 235 N GLY A 15 -7.364 -10.053 3.629 1.00 0.00 N ATOM 236 CA GLY A 15 -5.979 -10.442 3.434 1.00 0.00 C ATOM 237 C GLY A 15 -5.159 -9.339 2.803 1.00 0.00 C ATOM 238 O GLY A 15 -4.551 -9.534 1.753 1.00 0.00 O ATOM 0 H GLY A 15 -7.577 -9.083 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.541 -10.714 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.938 -11.329 2.802 1.00 0.00 H new ATOM 242 N PHE A 16 -5.161 -8.173 3.437 1.00 0.00 N ATOM 243 CA PHE A 16 -4.426 -7.023 2.929 1.00 0.00 C ATOM 244 C PHE A 16 -2.924 -7.293 2.883 1.00 0.00 C ATOM 245 O PHE A 16 -2.355 -7.890 3.798 1.00 0.00 O ATOM 246 CB PHE A 16 -4.737 -5.770 3.766 1.00 0.00 C ATOM 247 CG PHE A 16 -4.563 -5.943 5.253 1.00 0.00 C ATOM 248 CD1 PHE A 16 -3.304 -5.905 5.833 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.665 -6.143 6.070 1.00 0.00 C ATOM 250 CE1 PHE A 16 -3.148 -6.064 7.197 1.00 0.00 C ATOM 251 CE2 PHE A 16 -5.515 -6.303 7.434 1.00 0.00 C ATOM 252 CZ PHE A 16 -4.255 -6.263 7.998 1.00 0.00 C ATOM 0 H PHE A 16 -5.665 -7.999 4.306 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.755 -6.842 1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.092 -4.958 3.431 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.764 -5.464 3.568 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.435 -5.749 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.653 -6.174 5.635 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.162 -6.033 7.636 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.382 -6.459 8.059 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.136 -6.387 9.064 1.00 0.00 H new ATOM 262 N VAL A 17 -2.295 -6.857 1.801 1.00 0.00 N ATOM 263 CA VAL A 17 -0.864 -7.044 1.615 1.00 0.00 C ATOM 264 C VAL A 17 -0.104 -5.883 2.260 1.00 0.00 C ATOM 265 O VAL A 17 -0.683 -5.083 2.995 1.00 0.00 O ATOM 266 CB VAL A 17 -0.500 -7.151 0.111 1.00 0.00 C ATOM 267 CG1 VAL A 17 0.793 -7.934 -0.091 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.634 -7.792 -0.678 1.00 0.00 C ATOM 0 H VAL A 17 -2.757 -6.368 1.034 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.576 -7.979 2.095 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.346 -6.139 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.021 -7.991 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.608 -7.430 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.675 -8.941 0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.355 -7.856 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.825 -8.793 -0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.535 -7.186 -0.578 1.00 0.00 H new ATOM 278 N TYR A 18 1.184 -5.796 1.986 1.00 0.00 N ATOM 279 CA TYR A 18 2.022 -4.746 2.542 1.00 0.00 C ATOM 280 C TYR A 18 3.164 -4.426 1.587 1.00 0.00 C ATOM 281 O TYR A 18 3.649 -5.304 0.878 1.00 0.00 O ATOM 282 CB TYR A 18 2.580 -5.189 3.906 1.00 0.00 C ATOM 283 CG TYR A 18 3.402 -6.463 3.844 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.770 -6.424 3.596 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.803 -7.708 4.006 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.515 -7.584 3.510 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.543 -8.872 3.928 1.00 0.00 C ATOM 288 CZ TYR A 18 4.898 -8.805 3.677 1.00 0.00 C ATOM 289 OH TYR A 18 5.635 -9.967 3.576 1.00 0.00 O ATOM 0 H TYR A 18 1.678 -6.446 1.375 1.00 0.00 H new ATOM 0 HA TYR A 18 1.420 -3.848 2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.197 -4.388 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.750 -5.336 4.598 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.259 -5.469 3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.741 -7.766 4.196 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.576 -7.534 3.313 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.063 -9.830 4.063 1.00 0.00 H new ATOM 0 HH TYR A 18 5.049 -10.739 3.721 1.00 0.00 H new ATOM 299 N CYS A 19 3.587 -3.173 1.566 1.00 0.00 N ATOM 300 CA CYS A 19 4.683 -2.749 0.703 1.00 0.00 C ATOM 301 C CYS A 19 6.019 -3.208 1.267 1.00 0.00 C ATOM 302 O CYS A 19 6.121 -3.541 2.448 1.00 0.00 O ATOM 303 CB CYS A 19 4.688 -1.238 0.584 1.00 0.00 C ATOM 304 SG CYS A 19 3.293 -0.555 -0.364 1.00 0.00 S ATOM 0 H CYS A 19 3.188 -2.428 2.137 1.00 0.00 H new ATOM 0 HA CYS A 19 4.539 -3.198 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.677 -0.807 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.620 -0.926 0.112 1.00 0.00 H new ATOM 309 N CYS A 20 7.043 -3.211 0.424 1.00 0.00 N ATOM 310 CA CYS A 20 8.372 -3.610 0.856 1.00 0.00 C ATOM 311 C CYS A 20 8.932 -2.557 1.790 1.00 0.00 C ATOM 312 O CYS A 20 8.505 -1.401 1.748 1.00 0.00 O ATOM 313 CB CYS A 20 9.311 -3.805 -0.334 1.00 0.00 C ATOM 314 SG CYS A 20 9.642 -5.556 -0.747 1.00 0.00 S ATOM 0 H CYS A 20 6.978 -2.943 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 20 8.293 -4.564 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.881 -3.312 -1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.258 -3.308 -0.121 1.00 0.00 H new ATOM 319 N PRO A 21 9.881 -2.937 2.649 1.00 0.00 N ATOM 320 CA PRO A 21 10.483 -2.012 3.598 1.00 0.00 C ATOM 321 C PRO A 21 11.015 -0.774 2.908 1.00 0.00 C ATOM 322 O PRO A 21 11.931 -0.832 2.088 1.00 0.00 O ATOM 323 CB PRO A 21 11.607 -2.815 4.232 1.00 0.00 C ATOM 324 CG PRO A 21 11.186 -4.238 4.069 1.00 0.00 C ATOM 325 CD PRO A 21 10.439 -4.290 2.763 1.00 0.00 C ATOM 0 HA PRO A 21 9.764 -1.645 4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.560 -2.624 3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.736 -2.557 5.283 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.049 -4.903 4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.552 -4.557 4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.100 -4.526 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.657 -5.050 2.775 1.00 0.00 H new ATOM 333 N GLY A 22 10.396 0.333 3.236 1.00 0.00 N ATOM 334 CA GLY A 22 10.757 1.600 2.647 1.00 0.00 C ATOM 335 C GLY A 22 9.553 2.320 2.078 1.00 0.00 C ATOM 336 O GLY A 22 9.476 3.544 2.135 1.00 0.00 O ATOM 0 H GLY A 22 9.634 0.383 3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.234 2.228 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.490 1.438 1.857 1.00 0.00 H new ATOM 340 N LEU A 23 8.608 1.557 1.530 1.00 0.00 N ATOM 341 CA LEU A 23 7.404 2.131 0.950 1.00 0.00 C ATOM 342 C LEU A 23 6.190 1.742 1.784 1.00 0.00 C ATOM 343 O LEU A 23 6.171 0.673 2.401 1.00 0.00 O ATOM 344 CB LEU A 23 7.212 1.657 -0.501 1.00 0.00 C ATOM 345 CG LEU A 23 8.303 2.058 -1.507 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.704 3.514 -1.327 1.00 0.00 C ATOM 347 CD2 LEU A 23 9.515 1.141 -1.399 1.00 0.00 C ATOM 0 H LEU A 23 8.657 0.540 1.478 1.00 0.00 H new ATOM 0 HA LEU A 23 7.510 3.216 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.136 0.570 -0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.258 2.042 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 23 7.888 1.946 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.477 3.771 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.835 4.153 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.088 3.664 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.270 1.449 -2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.930 1.203 -0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.214 0.114 -1.604 1.00 0.00 H new ATOM 359 N ILE A 24 5.179 2.599 1.804 1.00 0.00 N ATOM 360 CA ILE A 24 3.962 2.332 2.564 1.00 0.00 C ATOM 361 C ILE A 24 2.719 2.740 1.776 1.00 0.00 C ATOM 362 O ILE A 24 2.671 3.822 1.191 1.00 0.00 O ATOM 363 CB ILE A 24 3.960 3.066 3.927 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.316 4.547 3.745 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.918 2.395 4.902 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.224 5.360 5.019 1.00 0.00 C ATOM 0 H ILE A 24 5.176 3.487 1.302 1.00 0.00 H new ATOM 0 HA ILE A 24 3.940 1.257 2.746 1.00 0.00 H new ATOM 0 HB ILE A 24 2.955 3.007 4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.329 4.621 3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.651 4.982 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.901 2.927 5.853 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.612 1.361 5.059 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.928 2.416 4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.490 6.396 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.205 5.318 5.405 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.910 4.952 5.761 1.00 0.00 H new ATOM 378 N CYS A 25 1.714 1.867 1.757 1.00 0.00 N ATOM 379 CA CYS A 25 0.473 2.153 1.038 1.00 0.00 C ATOM 380 C CYS A 25 -0.268 3.326 1.680 1.00 0.00 C ATOM 381 O CYS A 25 -0.322 3.440 2.905 1.00 0.00 O ATOM 382 CB CYS A 25 -0.437 0.921 0.996 1.00 0.00 C ATOM 383 SG CYS A 25 -2.074 1.243 0.253 1.00 0.00 S ATOM 0 H CYS A 25 1.733 0.962 2.227 1.00 0.00 H new ATOM 0 HA CYS A 25 0.739 2.422 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.060 0.132 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.575 0.548 2.011 1.00 0.00 H new ATOM 388 N GLY A 26 -0.830 4.194 0.846 1.00 0.00 N ATOM 389 CA GLY A 26 -1.552 5.346 1.342 1.00 0.00 C ATOM 390 C GLY A 26 -2.776 5.678 0.502 1.00 0.00 C ATOM 391 O GLY A 26 -3.835 5.079 0.685 1.00 0.00 O ATOM 0 H GLY A 26 -0.797 4.117 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.862 5.160 2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.885 6.208 1.361 1.00 0.00 H new ATOM 395 N PRO A 27 -2.664 6.646 -0.428 1.00 0.00 N ATOM 396 CA PRO A 27 -3.781 7.067 -1.291 1.00 0.00 C ATOM 397 C PRO A 27 -4.123 6.053 -2.384 1.00 0.00 C ATOM 398 O PRO A 27 -4.074 6.362 -3.574 1.00 0.00 O ATOM 399 CB PRO A 27 -3.276 8.376 -1.901 1.00 0.00 C ATOM 400 CG PRO A 27 -1.792 8.245 -1.908 1.00 0.00 C ATOM 401 CD PRO A 27 -1.436 7.418 -0.700 1.00 0.00 C ATOM 0 HA PRO A 27 -4.708 7.167 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.665 8.519 -2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.594 9.236 -1.312 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.448 7.764 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.315 9.224 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.588 6.763 -0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.162 8.046 0.148 1.00 0.00 H new ATOM 409 N PHE A 28 -4.459 4.843 -1.952 1.00 0.00 N ATOM 410 CA PHE A 28 -4.814 3.731 -2.842 1.00 0.00 C ATOM 411 C PHE A 28 -3.615 3.312 -3.694 1.00 0.00 C ATOM 412 O PHE A 28 -3.751 2.549 -4.648 1.00 0.00 O ATOM 413 CB PHE A 28 -6.043 4.063 -3.727 1.00 0.00 C ATOM 414 CG PHE A 28 -7.344 4.123 -2.969 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.511 4.997 -1.905 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.402 3.306 -3.329 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.707 5.053 -1.216 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.602 3.357 -2.644 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.754 4.231 -1.586 1.00 0.00 C ATOM 0 H PHE A 28 -4.495 4.598 -0.962 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.096 2.888 -2.212 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.876 5.021 -4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.126 3.312 -4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.696 5.642 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.289 2.620 -4.155 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.823 5.738 -0.389 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.419 2.714 -2.936 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.690 4.272 -1.049 1.00 0.00 H new ATOM 429 N VAL A 29 -2.434 3.780 -3.299 1.00 0.00 N ATOM 430 CA VAL A 29 -1.180 3.452 -3.964 1.00 0.00 C ATOM 431 C VAL A 29 -0.090 3.508 -2.911 1.00 0.00 C ATOM 432 O VAL A 29 -0.306 4.076 -1.838 1.00 0.00 O ATOM 433 CB VAL A 29 -0.811 4.423 -5.122 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.761 4.268 -6.300 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.793 5.866 -4.638 1.00 0.00 C ATOM 0 H VAL A 29 -2.321 4.404 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.286 2.466 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 29 0.191 4.161 -5.462 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.475 4.961 -7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.710 3.246 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.779 4.486 -5.977 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.532 6.524 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.778 6.134 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.055 5.974 -3.843 1.00 0.00 H new ATOM 445 N CYS A 30 1.056 2.941 -3.194 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 2.955 -2.241 1.00 0.00 C ATOM 447 C CYS A 30 3.001 4.205 -2.444 1.00 0.00 C ATOM 448 O CYS A 30 3.091 4.737 -3.553 1.00 0.00 O ATOM 449 CB CYS A 30 2.991 1.688 -2.393 1.00 0.00 C ATOM 450 SG CYS A 30 3.970 1.272 -0.922 1.00 0.00 S ATOM 0 H CYS A 30 1.261 2.464 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 30 1.743 2.977 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.332 0.852 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.664 1.811 -3.242 1.00 0.00 H new ATOM 455 N VAL A 31 3.619 4.687 -1.385 1.00 0.00 N ATOM 456 CA VAL A 31 4.453 5.871 -1.476 1.00 0.00 C ATOM 457 C VAL A 31 5.716 5.682 -0.653 1.00 0.00 C ATOM 458 O VAL A 31 5.731 4.767 0.192 1.00 0.00 O ATOM 459 CB VAL A 31 3.719 7.149 -0.998 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.559 7.494 -1.921 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.229 6.989 0.435 1.00 0.00 C ATOM 462 OXT VAL A 31 6.687 6.437 -0.880 1.00 0.00 O ATOM 0 H VAL A 31 3.561 4.279 -0.452 1.00 0.00 H new ATOM 0 HA VAL A 31 4.703 6.004 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 31 4.433 7.972 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.063 8.395 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.935 7.666 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.847 6.669 -1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.717 7.899 0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.539 6.147 0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.079 6.807 1.092 1.00 0.00 H new TER 472 VAL A 31