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 Single : A 1 ALA N :NH3+ 131:sc= 0.0808 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.535 USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= 0.675 (180deg=-1.28!) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= 1.11 (180deg=1.08) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.540 -10.665 1.619 1.00 0.00 N ATOM 2 CA ALA A 1 4.952 -10.140 0.367 1.00 0.00 C ATOM 3 C ALA A 1 4.815 -8.633 0.461 1.00 0.00 C ATOM 4 O ALA A 1 4.630 -8.100 1.552 1.00 0.00 O ATOM 5 CB ALA A 1 3.600 -10.784 0.099 1.00 0.00 C ATOM 0 H1 ALA A 1 4.970 -11.465 1.961 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.513 -10.985 1.438 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.551 -9.915 2.339 1.00 0.00 H new ATOM 0 HA ALA A 1 5.613 -10.385 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.184 -10.385 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.723 -11.863 0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.923 -10.566 0.925 1.00 0.00 H new ATOM 13 N CYS A 2 4.917 -7.954 -0.671 1.00 0.00 N ATOM 14 CA CYS A 2 4.805 -6.506 -0.708 1.00 0.00 C ATOM 15 C CYS A 2 4.250 -6.067 -2.062 1.00 0.00 C ATOM 16 O CYS A 2 3.466 -6.803 -2.660 1.00 0.00 O ATOM 17 CB CYS A 2 6.160 -5.869 -0.401 1.00 0.00 C ATOM 18 SG CYS A 2 7.498 -6.185 -1.595 1.00 0.00 S ATOM 0 H CYS A 2 5.078 -8.386 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 2 4.108 -6.166 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.020 -4.791 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.487 -6.219 0.578 1.00 0.00 H new ATOM 23 N SER A 3 4.640 -4.891 -2.545 1.00 0.00 N ATOM 24 CA SER A 3 4.147 -4.399 -3.825 1.00 0.00 C ATOM 25 C SER A 3 4.942 -3.172 -4.267 1.00 0.00 C ATOM 26 O SER A 3 5.646 -2.558 -3.459 1.00 0.00 O ATOM 27 CB SER A 3 2.657 -4.052 -3.713 1.00 0.00 C ATOM 28 OG SER A 3 2.077 -3.856 -4.988 1.00 0.00 O ATOM 0 H SER A 3 5.292 -4.265 -2.072 1.00 0.00 H new ATOM 0 HA SER A 3 4.274 -5.181 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.133 -4.854 -3.192 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.536 -3.150 -3.114 1.00 0.00 H new ATOM 0 HG SER A 3 1.127 -3.638 -4.885 1.00 0.00 H new ATOM 34 N LYS A 4 4.822 -2.819 -5.547 1.00 0.00 N ATOM 35 CA LYS A 4 5.520 -1.661 -6.095 1.00 0.00 C ATOM 36 C LYS A 4 4.921 -0.372 -5.539 1.00 0.00 C ATOM 37 O LYS A 4 3.748 -0.329 -5.177 1.00 0.00 O ATOM 38 CB LYS A 4 5.461 -1.646 -7.629 1.00 0.00 C ATOM 39 CG LYS A 4 6.048 -2.890 -8.287 1.00 0.00 C ATOM 40 CD LYS A 4 6.518 -2.609 -9.711 1.00 0.00 C ATOM 41 CE LYS A 4 5.399 -2.087 -10.604 1.00 0.00 C ATOM 42 NZ LYS A 4 4.380 -3.128 -10.905 1.00 0.00 N ATOM 0 H LYS A 4 4.246 -3.321 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 4 6.566 -1.731 -5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.422 -1.539 -7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.995 -0.769 -7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.886 -3.254 -7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.299 -3.682 -8.301 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.328 -1.880 -9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.926 -3.523 -10.142 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.916 -1.239 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.825 -1.719 -11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.482 -2.671 -11.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.708 -3.716 -11.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.237 -3.726 -10.066 1.00 0.00 H new ATOM 56 N LYS A 5 5.733 0.671 -5.455 1.00 0.00 N ATOM 57 CA LYS A 5 5.274 1.946 -4.917 1.00 0.00 C ATOM 58 C LYS A 5 4.030 2.462 -5.629 1.00 0.00 C ATOM 59 O LYS A 5 2.992 2.646 -5.025 1.00 0.00 O ATOM 60 CB LYS A 5 6.389 2.999 -4.982 1.00 0.00 C ATOM 61 CG LYS A 5 5.883 4.425 -4.812 1.00 0.00 C ATOM 62 CD LYS A 5 6.959 5.366 -4.309 1.00 0.00 C ATOM 63 CE LYS A 5 6.457 6.800 -4.279 1.00 0.00 C ATOM 64 NZ LYS A 5 7.169 7.612 -3.255 1.00 0.00 N ATOM 0 H LYS A 5 6.709 0.662 -5.751 1.00 0.00 H new ATOM 0 HA LYS A 5 5.008 1.768 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.125 2.787 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.903 2.915 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.504 4.789 -5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.046 4.429 -4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.272 5.065 -3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.837 5.297 -4.952 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.592 7.253 -5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.387 6.807 -4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.034 8.623 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.787 7.394 -2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.184 7.387 -3.278 1.00 0.00 H new ATOM 78 N TRP A 6 4.125 2.700 -6.907 1.00 0.00 N ATOM 79 CA TRP A 6 2.988 3.215 -7.644 1.00 0.00 C ATOM 80 C TRP A 6 2.017 2.099 -8.010 1.00 0.00 C ATOM 81 O TRP A 6 1.258 2.211 -8.971 1.00 0.00 O ATOM 82 CB TRP A 6 3.474 3.973 -8.880 1.00 0.00 C ATOM 83 CG TRP A 6 4.639 4.885 -8.591 1.00 0.00 C ATOM 84 CD1 TRP A 6 5.955 4.532 -8.529 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.591 6.288 -8.291 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.732 5.628 -8.249 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.919 6.718 -8.096 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.562 7.224 -8.183 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.239 8.041 -7.799 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.880 8.536 -7.885 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.208 8.934 -7.697 1.00 0.00 C ATOM 0 H TRP A 6 4.967 2.550 -7.463 1.00 0.00 H new ATOM 0 HA TRP A 6 2.441 3.911 -7.009 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.763 3.256 -9.649 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.651 4.561 -9.286 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.332 3.531 -8.679 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.749 5.630 -8.168 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.534 6.928 -8.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.264 8.350 -7.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.089 9.266 -7.796 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.423 9.967 -7.467 1.00 0.00 H new ATOM 102 N GLU A 7 2.026 1.036 -7.214 1.00 0.00 N ATOM 103 CA GLU A 7 1.122 -0.081 -7.432 1.00 0.00 C ATOM 104 C GLU A 7 -0.140 0.132 -6.605 1.00 0.00 C ATOM 105 O GLU A 7 -0.077 0.671 -5.498 1.00 0.00 O ATOM 106 CB GLU A 7 1.777 -1.399 -7.028 1.00 0.00 C ATOM 107 CG GLU A 7 1.265 -2.608 -7.792 1.00 0.00 C ATOM 108 CD GLU A 7 2.091 -2.891 -9.026 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.082 -2.066 -9.963 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.793 -3.925 -9.052 1.00 0.00 O ATOM 0 H GLU A 7 2.649 0.927 -6.414 1.00 0.00 H new ATOM 0 HA GLU A 7 0.875 -0.131 -8.492 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.854 -1.318 -7.178 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.615 -1.561 -5.962 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.278 -3.481 -7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.227 -2.441 -8.081 1.00 0.00 H new ATOM 117 N TYR A 8 -1.275 -0.289 -7.135 1.00 0.00 N ATOM 118 CA TYR A 8 -2.539 -0.146 -6.430 1.00 0.00 C ATOM 119 C TYR A 8 -2.557 -1.039 -5.192 1.00 0.00 C ATOM 120 O TYR A 8 -2.487 -2.265 -5.293 1.00 0.00 O ATOM 121 CB TYR A 8 -3.703 -0.504 -7.365 1.00 0.00 C ATOM 122 CG TYR A 8 -5.053 -0.600 -6.683 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.565 0.459 -5.945 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.817 -1.756 -6.783 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.796 0.369 -5.326 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.049 -1.854 -6.167 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.534 -0.790 -5.439 1.00 0.00 C ATOM 128 OH TYR A 8 -8.760 -0.883 -4.821 1.00 0.00 O ATOM 0 H TYR A 8 -1.348 -0.733 -8.051 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.651 0.890 -6.110 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.762 0.246 -8.154 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.485 -1.457 -7.846 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.990 1.369 -5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.441 -2.593 -7.353 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.179 1.203 -4.756 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.629 -2.760 -6.256 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.150 -1.764 -5.000 1.00 0.00 H new ATOM 138 N CYS A 9 -2.650 -0.415 -4.026 1.00 0.00 N ATOM 139 CA CYS A 9 -2.678 -1.145 -2.765 1.00 0.00 C ATOM 140 C CYS A 9 -4.044 -1.779 -2.528 1.00 0.00 C ATOM 141 O CYS A 9 -4.850 -1.265 -1.752 1.00 0.00 O ATOM 142 CB CYS A 9 -2.315 -0.227 -1.596 1.00 0.00 C ATOM 143 SG CYS A 9 -0.558 0.259 -1.540 1.00 0.00 S ATOM 0 H CYS A 9 -2.708 0.599 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.935 -1.940 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.927 0.673 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.571 -0.728 -0.663 1.00 0.00 H new ATOM 148 N ILE A 10 -4.295 -2.895 -3.201 1.00 0.00 N ATOM 149 CA ILE A 10 -5.557 -3.612 -3.064 1.00 0.00 C ATOM 150 C ILE A 10 -5.638 -4.291 -1.690 1.00 0.00 C ATOM 151 O ILE A 10 -5.277 -5.456 -1.519 1.00 0.00 O ATOM 152 CB ILE A 10 -5.753 -4.640 -4.213 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.024 -5.473 -3.999 1.00 0.00 C ATOM 154 CG2 ILE A 10 -4.532 -5.542 -4.365 1.00 0.00 C ATOM 155 CD1 ILE A 10 -8.300 -4.659 -4.036 1.00 0.00 C ATOM 0 H ILE A 10 -3.637 -3.325 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.369 -2.888 -3.137 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.870 -4.078 -5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.074 -6.246 -4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.956 -5.982 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.701 -6.250 -5.177 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.656 -4.934 -4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.365 -6.088 -3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.155 -5.316 -3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.272 -3.903 -3.251 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.392 -4.171 -5.006 1.00 0.00 H new ATOM 167 N VAL A 11 -6.089 -3.531 -0.704 1.00 0.00 N ATOM 168 CA VAL A 11 -6.204 -4.029 0.656 1.00 0.00 C ATOM 169 C VAL A 11 -7.395 -4.974 0.804 1.00 0.00 C ATOM 170 O VAL A 11 -8.480 -4.712 0.282 1.00 0.00 O ATOM 171 CB VAL A 11 -6.322 -2.872 1.675 1.00 0.00 C ATOM 172 CG1 VAL A 11 -5.042 -2.048 1.693 1.00 0.00 C ATOM 173 CG2 VAL A 11 -7.520 -1.983 1.365 1.00 0.00 C ATOM 0 H VAL A 11 -6.383 -2.561 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.290 -4.585 0.868 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.474 -3.309 2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.141 -1.238 2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.203 -2.685 1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.864 -1.631 0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.576 -1.179 2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.409 -1.557 0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.434 -2.576 1.406 1.00 0.00 H new ATOM 183 N PRO A 12 -7.200 -6.093 1.516 1.00 0.00 N ATOM 184 CA PRO A 12 -8.255 -7.081 1.737 1.00 0.00 C ATOM 185 C PRO A 12 -9.361 -6.537 2.635 1.00 0.00 C ATOM 186 O PRO A 12 -9.118 -5.680 3.491 1.00 0.00 O ATOM 187 CB PRO A 12 -7.528 -8.242 2.423 1.00 0.00 C ATOM 188 CG PRO A 12 -6.329 -7.624 3.053 1.00 0.00 C ATOM 189 CD PRO A 12 -5.934 -6.481 2.160 1.00 0.00 C ATOM 0 HA PRO A 12 -8.749 -7.369 0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.163 -8.721 3.168 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.245 -9.011 1.704 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.555 -7.272 4.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.519 -8.347 3.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.505 -5.657 2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.187 -6.785 1.426 1.00 0.00 H new ATOM 197 N ILE A 13 -10.575 -7.035 2.433 1.00 0.00 N ATOM 198 CA ILE A 13 -11.715 -6.599 3.224 1.00 0.00 C ATOM 199 C ILE A 13 -11.441 -6.788 4.713 1.00 0.00 C ATOM 200 O ILE A 13 -11.026 -7.863 5.149 1.00 0.00 O ATOM 201 CB ILE A 13 -13.033 -7.327 2.835 1.00 0.00 C ATOM 202 CG1 ILE A 13 -12.950 -8.851 3.065 1.00 0.00 C ATOM 203 CG2 ILE A 13 -13.395 -7.023 1.388 1.00 0.00 C ATOM 204 CD1 ILE A 13 -12.115 -9.606 2.049 1.00 0.00 C ATOM 0 H ILE A 13 -10.793 -7.740 1.729 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.853 -5.540 3.008 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.819 -6.948 3.488 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.539 -9.032 4.058 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.960 -9.260 3.059 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -14.320 -7.539 1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -13.532 -5.949 1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.593 -7.364 0.733 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -12.117 -10.668 2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -12.536 -9.462 1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.092 -9.231 2.068 1.00 0.00 H new ATOM 216 N LEU A 14 -11.652 -5.715 5.471 1.00 0.00 N ATOM 217 CA LEU A 14 -11.422 -5.705 6.915 1.00 0.00 C ATOM 218 C LEU A 14 -9.943 -5.914 7.246 1.00 0.00 C ATOM 219 O LEU A 14 -9.603 -6.421 8.315 1.00 0.00 O ATOM 220 CB LEU A 14 -12.282 -6.765 7.616 1.00 0.00 C ATOM 221 CG LEU A 14 -13.793 -6.583 7.464 1.00 0.00 C ATOM 222 CD1 LEU A 14 -14.537 -7.722 8.143 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.231 -5.243 8.042 1.00 0.00 C ATOM 0 H LEU A 14 -11.988 -4.826 5.101 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.715 -4.723 7.285 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.010 -7.746 7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.037 -6.764 8.678 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.035 -6.596 6.401 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -15.611 -7.577 8.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.247 -8.669 7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.287 -7.738 9.204 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -15.309 -5.131 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.975 -5.202 9.101 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.723 -4.436 7.514 1.00 0.00 H new ATOM 235 N GLY A 15 -9.066 -5.506 6.335 1.00 0.00 N ATOM 236 CA GLY A 15 -7.645 -5.646 6.563 1.00 0.00 C ATOM 237 C GLY A 15 -6.838 -4.699 5.701 1.00 0.00 C ATOM 238 O GLY A 15 -7.364 -3.693 5.225 1.00 0.00 O ATOM 0 H GLY A 15 -9.317 -5.081 5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.426 -5.456 7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.343 -6.673 6.355 1.00 0.00 H new ATOM 242 N PHE A 16 -5.565 -5.019 5.499 1.00 0.00 N ATOM 243 CA PHE A 16 -4.681 -4.190 4.689 1.00 0.00 C ATOM 244 C PHE A 16 -3.385 -4.932 4.386 1.00 0.00 C ATOM 245 O PHE A 16 -2.972 -5.809 5.145 1.00 0.00 O ATOM 246 CB PHE A 16 -4.389 -2.849 5.386 1.00 0.00 C ATOM 247 CG PHE A 16 -3.870 -2.964 6.799 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.578 -3.397 7.053 1.00 0.00 C ATOM 249 CD2 PHE A 16 -4.684 -2.635 7.871 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.107 -3.499 8.349 1.00 0.00 C ATOM 251 CE2 PHE A 16 -4.220 -2.736 9.169 1.00 0.00 C ATOM 252 CZ PHE A 16 -2.930 -3.169 9.408 1.00 0.00 C ATOM 0 H PHE A 16 -5.121 -5.851 5.887 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.186 -3.975 3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.660 -2.299 4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.304 -2.256 5.398 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.931 -3.658 6.228 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.693 -2.296 7.690 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.098 -3.836 8.533 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -4.865 -2.477 9.995 1.00 0.00 H new ATOM 0 HZ PHE A 16 -2.566 -3.249 10.421 1.00 0.00 H new ATOM 262 N VAL A 17 -2.756 -4.583 3.272 1.00 0.00 N ATOM 263 CA VAL A 17 -1.504 -5.213 2.873 1.00 0.00 C ATOM 264 C VAL A 17 -0.330 -4.373 3.372 1.00 0.00 C ATOM 265 O VAL A 17 -0.522 -3.400 4.103 1.00 0.00 O ATOM 266 CB VAL A 17 -1.405 -5.371 1.334 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.535 -6.566 0.962 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.784 -5.500 0.705 1.00 0.00 C ATOM 0 H VAL A 17 -3.092 -3.867 2.628 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.474 -6.208 3.316 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.935 -4.470 0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.482 -6.654 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.468 -6.425 1.364 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.968 -7.475 1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.683 -5.609 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.289 -6.376 1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.370 -4.608 0.926 1.00 0.00 H new ATOM 278 N TYR A 18 0.873 -4.735 2.963 1.00 0.00 N ATOM 279 CA TYR A 18 2.066 -4.007 3.357 1.00 0.00 C ATOM 280 C TYR A 18 3.087 -4.024 2.228 1.00 0.00 C ATOM 281 O TYR A 18 3.366 -5.071 1.643 1.00 0.00 O ATOM 282 CB TYR A 18 2.676 -4.613 4.629 1.00 0.00 C ATOM 283 CG TYR A 18 3.951 -3.931 5.081 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.019 -2.547 5.209 1.00 0.00 C ATOM 285 CD2 TYR A 18 5.092 -4.671 5.370 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.185 -1.923 5.610 1.00 0.00 C ATOM 287 CE2 TYR A 18 6.261 -4.053 5.775 1.00 0.00 C ATOM 288 CZ TYR A 18 6.303 -2.680 5.891 1.00 0.00 C ATOM 289 OH TYR A 18 7.466 -2.060 6.290 1.00 0.00 O ATOM 0 H TYR A 18 1.050 -5.534 2.354 1.00 0.00 H new ATOM 0 HA TYR A 18 1.786 -2.975 3.567 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.942 -4.560 5.433 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.882 -5.669 4.454 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.146 -1.950 4.991 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.065 -5.747 5.277 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.221 -0.848 5.703 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.137 -4.643 5.999 1.00 0.00 H new ATOM 0 HH TYR A 18 8.158 -2.735 6.450 1.00 0.00 H new ATOM 299 N CYS A 19 3.630 -2.856 1.928 1.00 0.00 N ATOM 300 CA CYS A 19 4.623 -2.711 0.875 1.00 0.00 C ATOM 301 C CYS A 19 5.976 -3.235 1.313 1.00 0.00 C ATOM 302 O CYS A 19 6.151 -3.669 2.450 1.00 0.00 O ATOM 303 CB CYS A 19 4.754 -1.249 0.503 1.00 0.00 C ATOM 304 SG CYS A 19 3.377 -0.618 -0.498 1.00 0.00 S ATOM 0 H CYS A 19 3.397 -1.985 2.405 1.00 0.00 H new ATOM 0 HA CYS A 19 4.291 -3.293 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.828 -0.657 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.685 -1.106 -0.046 1.00 0.00 H new ATOM 309 N CYS A 20 6.936 -3.187 0.401 1.00 0.00 N ATOM 310 CA CYS A 20 8.277 -3.646 0.694 1.00 0.00 C ATOM 311 C CYS A 20 8.909 -2.659 1.655 1.00 0.00 C ATOM 312 O CYS A 20 8.537 -1.482 1.645 1.00 0.00 O ATOM 313 CB CYS A 20 9.102 -3.747 -0.588 1.00 0.00 C ATOM 314 SG CYS A 20 8.159 -4.313 -2.055 1.00 0.00 S ATOM 0 H CYS A 20 6.807 -2.834 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 20 8.244 -4.639 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.535 -2.770 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.932 -4.433 -0.418 1.00 0.00 H new ATOM 319 N PRO A 21 9.842 -3.103 2.511 1.00 0.00 N ATOM 320 CA PRO A 21 10.478 -2.218 3.479 1.00 0.00 C ATOM 321 C PRO A 21 10.994 -0.946 2.837 1.00 0.00 C ATOM 322 O PRO A 21 11.903 -0.962 2.007 1.00 0.00 O ATOM 323 CB PRO A 21 11.618 -3.047 4.037 1.00 0.00 C ATOM 324 CG PRO A 21 11.158 -4.457 3.884 1.00 0.00 C ATOM 325 CD PRO A 21 10.335 -4.485 2.620 1.00 0.00 C ATOM 0 HA PRO A 21 9.779 -1.883 4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.544 -2.869 3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.813 -2.803 5.081 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.005 -5.139 3.814 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.566 -4.771 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.935 -4.768 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.516 -5.201 2.688 1.00 0.00 H new ATOM 333 N GLY A 22 10.369 0.141 3.220 1.00 0.00 N ATOM 334 CA GLY A 22 10.715 1.437 2.687 1.00 0.00 C ATOM 335 C GLY A 22 9.510 2.155 2.109 1.00 0.00 C ATOM 336 O GLY A 22 9.427 3.378 2.176 1.00 0.00 O ATOM 0 H GLY A 22 9.612 0.153 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.157 2.047 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.473 1.320 1.912 1.00 0.00 H new ATOM 340 N LEU A 23 8.579 1.394 1.539 1.00 0.00 N ATOM 341 CA LEU A 23 7.383 1.969 0.944 1.00 0.00 C ATOM 342 C LEU A 23 6.172 1.737 1.841 1.00 0.00 C ATOM 343 O LEU A 23 6.079 0.707 2.517 1.00 0.00 O ATOM 344 CB LEU A 23 7.147 1.348 -0.434 1.00 0.00 C ATOM 345 CG LEU A 23 8.318 1.464 -1.410 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.046 0.650 -2.665 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.576 2.920 -1.764 1.00 0.00 C ATOM 0 H LEU A 23 8.633 0.377 1.478 1.00 0.00 H new ATOM 0 HA LEU A 23 7.525 3.044 0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.907 0.293 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.273 1.820 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 23 9.210 1.065 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.889 0.744 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.911 -0.398 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.143 1.020 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.413 2.983 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.686 3.345 -2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.814 3.478 -0.858 1.00 0.00 H new ATOM 359 N ILE A 24 5.246 2.686 1.848 1.00 0.00 N ATOM 360 CA ILE A 24 4.041 2.573 2.662 1.00 0.00 C ATOM 361 C ILE A 24 2.793 2.928 1.855 1.00 0.00 C ATOM 362 O ILE A 24 2.766 3.925 1.139 1.00 0.00 O ATOM 363 CB ILE A 24 4.106 3.472 3.919 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.499 4.906 3.543 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.081 2.894 4.938 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.495 5.869 4.712 1.00 0.00 C ATOM 0 H ILE A 24 5.305 3.544 1.299 1.00 0.00 H new ATOM 0 HA ILE A 24 3.981 1.533 2.981 1.00 0.00 H new ATOM 0 HB ILE A 24 3.115 3.502 4.371 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.494 4.895 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.812 5.273 2.780 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.114 3.539 5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.752 1.897 5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.075 2.832 4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.783 6.862 4.367 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.496 5.911 5.145 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.203 5.528 5.467 1.00 0.00 H new ATOM 378 N CYS A 25 1.761 2.098 1.967 1.00 0.00 N ATOM 379 CA CYS A 25 0.511 2.327 1.243 1.00 0.00 C ATOM 380 C CYS A 25 -0.205 3.579 1.744 1.00 0.00 C ATOM 381 O CYS A 25 -0.244 3.849 2.944 1.00 0.00 O ATOM 382 CB CYS A 25 -0.420 1.120 1.367 1.00 0.00 C ATOM 383 SG CYS A 25 0.044 -0.299 0.320 1.00 0.00 S ATOM 0 H CYS A 25 1.763 1.261 2.551 1.00 0.00 H new ATOM 0 HA CYS A 25 0.770 2.473 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.440 0.797 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.433 1.430 1.110 1.00 0.00 H new ATOM 388 N GLY A 26 -0.770 4.334 0.811 1.00 0.00 N ATOM 389 CA GLY A 26 -1.480 5.549 1.150 1.00 0.00 C ATOM 390 C GLY A 26 -2.777 5.693 0.370 1.00 0.00 C ATOM 391 O GLY A 26 -3.714 4.923 0.578 1.00 0.00 O ATOM 0 H GLY A 26 -0.747 4.122 -0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.698 5.555 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.841 6.409 0.951 1.00 0.00 H new ATOM 395 N PRO A 27 -2.860 6.686 -0.537 1.00 0.00 N ATOM 396 CA PRO A 27 -4.065 6.944 -1.351 1.00 0.00 C ATOM 397 C PRO A 27 -4.326 5.878 -2.420 1.00 0.00 C ATOM 398 O PRO A 27 -4.305 6.163 -3.616 1.00 0.00 O ATOM 399 CB PRO A 27 -3.769 8.298 -2.000 1.00 0.00 C ATOM 400 CG PRO A 27 -2.282 8.379 -2.049 1.00 0.00 C ATOM 401 CD PRO A 27 -1.783 7.650 -0.832 1.00 0.00 C ATOM 0 HA PRO A 27 -4.966 6.929 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.202 8.361 -2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.191 9.117 -1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.897 7.923 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.948 9.417 -2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.836 7.146 -1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.615 8.331 0.002 1.00 0.00 H new ATOM 409 N PHE A 28 -4.565 4.653 -1.961 1.00 0.00 N ATOM 410 CA PHE A 28 -4.835 3.499 -2.827 1.00 0.00 C ATOM 411 C PHE A 28 -3.609 3.151 -3.674 1.00 0.00 C ATOM 412 O PHE A 28 -3.696 2.381 -4.627 1.00 0.00 O ATOM 413 CB PHE A 28 -6.086 3.719 -3.715 1.00 0.00 C ATOM 414 CG PHE A 28 -7.386 3.715 -2.951 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.608 4.607 -1.911 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.390 2.819 -3.281 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.803 4.602 -1.217 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.586 2.810 -2.591 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.793 3.702 -1.558 1.00 0.00 C ATOM 0 H PHE A 28 -4.578 4.426 -0.967 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.050 2.651 -2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.986 4.670 -4.237 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.121 2.940 -4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.837 5.314 -1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.235 2.119 -4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.962 5.301 -0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.359 2.105 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.728 3.696 -1.017 1.00 0.00 H new ATOM 429 N VAL A 29 -2.460 3.687 -3.278 1.00 0.00 N ATOM 430 CA VAL A 29 -1.191 3.429 -3.943 1.00 0.00 C ATOM 431 C VAL A 29 -0.106 3.537 -2.893 1.00 0.00 C ATOM 432 O VAL A 29 -0.334 4.131 -1.840 1.00 0.00 O ATOM 433 CB VAL A 29 -0.876 4.422 -5.097 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.817 4.219 -6.275 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.936 5.862 -4.606 1.00 0.00 C ATOM 0 H VAL A 29 -2.384 4.318 -2.480 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.244 2.440 -4.398 1.00 0.00 H new ATOM 0 HB VAL A 29 0.138 4.217 -5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.570 4.929 -7.065 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.711 3.203 -6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.845 4.380 -5.951 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.712 6.538 -5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.934 6.075 -4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.205 6.006 -3.811 1.00 0.00 H new ATOM 445 N CYS A 30 1.045 2.973 -3.152 1.00 0.00 N ATOM 446 CA CYS A 30 2.132 3.024 -2.194 1.00 0.00 C ATOM 447 C CYS A 30 2.982 4.272 -2.428 1.00 0.00 C ATOM 448 O CYS A 30 3.006 4.825 -3.530 1.00 0.00 O ATOM 449 CB CYS A 30 2.986 1.764 -2.311 1.00 0.00 C ATOM 450 SG CYS A 30 3.864 1.324 -0.787 1.00 0.00 S ATOM 0 H CYS A 30 1.259 2.473 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 30 1.718 3.073 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.347 0.931 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.714 1.904 -3.110 1.00 0.00 H new ATOM 455 N VAL A 31 3.677 4.721 -1.400 1.00 0.00 N ATOM 456 CA VAL A 31 4.524 5.893 -1.515 1.00 0.00 C ATOM 457 C VAL A 31 5.817 5.674 -0.748 1.00 0.00 C ATOM 458 O VAL A 31 5.856 4.745 0.082 1.00 0.00 O ATOM 459 CB VAL A 31 3.835 7.182 -0.998 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.654 7.565 -1.879 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.391 7.021 0.449 1.00 0.00 C ATOM 462 OXT VAL A 31 6.788 6.422 -1.003 1.00 0.00 O ATOM 0 H VAL A 31 3.672 4.291 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 31 4.729 6.033 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 31 4.567 7.988 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.191 8.473 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.001 7.741 -2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.923 6.756 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.911 7.939 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.685 6.194 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.259 6.814 1.075 1.00 0.00 H new TER 472 VAL A 31