USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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+ -100:sc= 0.168 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.954 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.031 7.576 -1.424 1.00 0.00 N ATOM 2 CA ALA A 1 4.976 6.549 -1.801 1.00 0.00 C ATOM 3 C ALA A 1 4.825 5.379 -0.872 1.00 0.00 C ATOM 4 O ALA A 1 4.184 5.495 0.177 1.00 0.00 O ATOM 5 CB ALA A 1 6.389 7.087 -1.722 1.00 0.00 C ATOM 0 H1 ALA A 1 3.204 7.535 -2.053 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.726 7.423 -0.441 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.482 8.510 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 1 4.779 6.234 -2.826 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.093 6.305 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.494 7.935 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.599 7.409 -0.702 1.00 0.00 H new ATOM 13 N CYS A 2 5.369 4.261 -1.261 1.00 0.00 N ATOM 14 CA CYS A 2 5.401 3.090 -0.425 1.00 0.00 C ATOM 15 C CYS A 2 6.763 3.003 0.206 1.00 0.00 C ATOM 16 O CYS A 2 7.748 3.435 -0.393 1.00 0.00 O ATOM 17 CB CYS A 2 5.129 1.834 -1.251 1.00 0.00 C ATOM 18 SG CYS A 2 3.497 1.815 -2.036 1.00 0.00 S ATOM 0 H CYS A 2 5.807 4.133 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 2 4.630 3.163 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.894 1.745 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.222 0.960 -0.607 1.00 0.00 H new ATOM 23 N LYS A 3 6.834 2.491 1.392 1.00 0.00 N ATOM 24 CA LYS A 3 8.092 2.353 2.052 1.00 0.00 C ATOM 25 C LYS A 3 8.570 0.918 1.899 1.00 0.00 C ATOM 26 O LYS A 3 9.661 0.666 1.381 1.00 0.00 O ATOM 27 CB LYS A 3 7.972 2.729 3.529 1.00 0.00 C ATOM 28 CG LYS A 3 9.306 2.798 4.244 1.00 0.00 C ATOM 29 CD LYS A 3 9.139 3.118 5.709 1.00 0.00 C ATOM 30 CE LYS A 3 10.487 3.286 6.371 1.00 0.00 C ATOM 31 NZ LYS A 3 10.369 3.527 7.816 1.00 0.00 N ATOM 0 H LYS A 3 6.031 2.160 1.926 1.00 0.00 H new ATOM 0 HA LYS A 3 8.817 3.029 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.474 3.695 3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.337 2.000 4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.826 1.846 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.931 3.557 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.555 4.031 5.824 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.583 2.320 6.201 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.087 2.392 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.016 4.118 5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.318 3.636 8.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.819 4.394 7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.887 2.722 8.264 1.00 0.00 H new ATOM 45 N GLU A 4 7.739 -0.011 2.320 1.00 0.00 N ATOM 46 CA GLU A 4 8.010 -1.407 2.219 1.00 0.00 C ATOM 47 C GLU A 4 6.753 -2.098 1.721 1.00 0.00 C ATOM 48 O GLU A 4 5.792 -2.277 2.466 1.00 0.00 O ATOM 49 CB GLU A 4 8.367 -1.975 3.567 1.00 0.00 C ATOM 50 CG GLU A 4 9.586 -1.362 4.241 1.00 0.00 C ATOM 51 CD GLU A 4 9.810 -1.912 5.625 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.220 -1.391 6.588 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.575 -2.875 5.787 1.00 0.00 O ATOM 0 H GLU A 4 6.839 0.201 2.750 1.00 0.00 H new ATOM 0 HA GLU A 4 8.845 -1.564 1.536 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.510 -1.855 4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.537 -3.046 3.456 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.469 -1.550 3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.462 -0.281 4.298 1.00 0.00 H new ATOM 60 N TYR A 5 6.770 -2.471 0.481 1.00 0.00 N ATOM 61 CA TYR A 5 5.616 -3.084 -0.193 1.00 0.00 C ATOM 62 C TYR A 5 5.224 -4.376 0.502 1.00 0.00 C ATOM 63 O TYR A 5 4.071 -4.588 0.865 1.00 0.00 O ATOM 64 CB TYR A 5 5.958 -3.354 -1.668 1.00 0.00 C ATOM 65 CG TYR A 5 4.789 -3.827 -2.526 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.589 -5.178 -2.789 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.891 -2.918 -3.073 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.533 -5.605 -3.572 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.832 -3.340 -3.855 1.00 0.00 C ATOM 70 CZ TYR A 5 2.658 -4.683 -4.099 1.00 0.00 C ATOM 71 OH TYR A 5 1.609 -5.107 -4.878 1.00 0.00 O ATOM 0 H TYR A 5 7.587 -2.367 -0.121 1.00 0.00 H new ATOM 0 HA TYR A 5 4.771 -2.397 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.363 -2.441 -2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.747 -4.105 -1.711 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.271 -5.906 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.023 -1.863 -2.884 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.395 -6.658 -3.769 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.145 -2.619 -4.272 1.00 0.00 H new ATOM 0 HH TYR A 5 1.085 -4.332 -5.171 1.00 0.00 H new ATOM 81 N TRP A 6 6.220 -5.184 0.744 1.00 0.00 N ATOM 82 CA TRP A 6 6.065 -6.496 1.384 1.00 0.00 C ATOM 83 C TRP A 6 5.499 -6.383 2.809 1.00 0.00 C ATOM 84 O TRP A 6 4.832 -7.292 3.285 1.00 0.00 O ATOM 85 CB TRP A 6 7.408 -7.254 1.390 1.00 0.00 C ATOM 86 CG TRP A 6 8.524 -6.502 2.059 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.850 -6.520 3.381 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.456 -5.615 1.432 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.909 -5.685 3.613 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.304 -5.125 2.438 1.00 0.00 C ATOM 91 CE3 TRP A 6 9.654 -5.184 0.116 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.330 -4.231 2.177 1.00 0.00 C ATOM 93 CZ3 TRP A 6 10.678 -4.297 -0.141 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.502 -3.829 0.886 1.00 0.00 C ATOM 0 H TRP A 6 7.186 -4.961 0.504 1.00 0.00 H new ATOM 0 HA TRP A 6 5.342 -7.061 0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.273 -8.211 1.895 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.695 -7.474 0.362 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.347 -7.107 4.135 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.335 -5.510 4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.018 -5.538 -0.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.970 -3.866 2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.846 -3.958 -1.153 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.293 -3.133 0.651 1.00 0.00 H new ATOM 105 N GLU A 7 5.745 -5.250 3.457 1.00 0.00 N ATOM 106 CA GLU A 7 5.282 -4.997 4.820 1.00 0.00 C ATOM 107 C GLU A 7 3.778 -4.788 4.819 1.00 0.00 C ATOM 108 O GLU A 7 3.069 -5.116 5.776 1.00 0.00 O ATOM 109 CB GLU A 7 6.001 -3.762 5.370 1.00 0.00 C ATOM 110 CG GLU A 7 5.626 -3.346 6.781 1.00 0.00 C ATOM 111 CD GLU A 7 5.906 -4.407 7.797 1.00 0.00 C ATOM 112 OE1 GLU A 7 7.093 -4.748 8.014 1.00 0.00 O ATOM 113 OE2 GLU A 7 4.966 -4.899 8.427 1.00 0.00 O ATOM 0 H GLU A 7 6.273 -4.477 3.052 1.00 0.00 H new ATOM 0 HA GLU A 7 5.508 -5.852 5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.075 -3.948 5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.805 -2.924 4.701 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.176 -2.443 7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.566 -3.094 6.810 1.00 0.00 H new ATOM 120 N CYS A 8 3.307 -4.266 3.750 1.00 0.00 N ATOM 121 CA CYS A 8 1.929 -3.989 3.591 1.00 0.00 C ATOM 122 C CYS A 8 1.211 -5.175 2.983 1.00 0.00 C ATOM 123 O CYS A 8 0.125 -5.563 3.434 1.00 0.00 O ATOM 124 CB CYS A 8 1.792 -2.762 2.734 1.00 0.00 C ATOM 125 SG CYS A 8 2.675 -1.321 3.412 1.00 0.00 S ATOM 0 H CYS A 8 3.879 -4.014 2.944 1.00 0.00 H new ATOM 0 HA CYS A 8 1.468 -3.805 4.561 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.173 -2.978 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.735 -2.517 2.626 1.00 0.00 H new ATOM 130 N GLY A 9 1.825 -5.766 2.007 1.00 0.00 N ATOM 131 CA GLY A 9 1.259 -6.903 1.346 1.00 0.00 C ATOM 132 C GLY A 9 1.114 -6.642 -0.124 1.00 0.00 C ATOM 133 O GLY A 9 1.475 -5.563 -0.603 1.00 0.00 O ATOM 0 H GLY A 9 2.733 -5.475 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.893 -7.775 1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.285 -7.134 1.778 1.00 0.00 H new ATOM 137 N ALA A 10 0.561 -7.583 -0.827 1.00 0.00 N ATOM 138 CA ALA A 10 0.408 -7.477 -2.253 1.00 0.00 C ATOM 139 C ALA A 10 -0.868 -6.740 -2.595 1.00 0.00 C ATOM 140 O ALA A 10 -1.890 -6.911 -1.917 1.00 0.00 O ATOM 141 CB ALA A 10 0.402 -8.856 -2.887 1.00 0.00 C ATOM 0 H ALA A 10 0.201 -8.451 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 10 1.252 -6.913 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.285 -8.760 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.342 -9.362 -2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.426 -9.438 -2.483 1.00 0.00 H new ATOM 147 N PHE A 11 -0.792 -5.901 -3.621 1.00 0.00 N ATOM 148 CA PHE A 11 -1.937 -5.141 -4.158 1.00 0.00 C ATOM 149 C PHE A 11 -2.374 -4.001 -3.252 1.00 0.00 C ATOM 150 O PHE A 11 -3.465 -3.453 -3.402 1.00 0.00 O ATOM 151 CB PHE A 11 -3.126 -6.051 -4.519 1.00 0.00 C ATOM 152 CG PHE A 11 -2.846 -7.003 -5.645 1.00 0.00 C ATOM 153 CD1 PHE A 11 -2.994 -6.595 -6.954 1.00 0.00 C ATOM 154 CD2 PHE A 11 -2.442 -8.302 -5.396 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.745 -7.455 -7.994 1.00 0.00 C ATOM 156 CE2 PHE A 11 -2.191 -9.168 -6.434 1.00 0.00 C ATOM 157 CZ PHE A 11 -2.344 -8.740 -7.737 1.00 0.00 C ATOM 0 H PHE A 11 0.079 -5.720 -4.119 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.576 -4.688 -5.081 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.414 -6.623 -3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.979 -5.428 -4.787 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.310 -5.584 -7.164 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.323 -8.639 -4.377 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.865 -7.120 -9.014 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.875 -10.180 -6.230 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.148 -9.418 -8.554 1.00 0.00 H new ATOM 167 N LEU A 12 -1.523 -3.624 -2.338 1.00 0.00 N ATOM 168 CA LEU A 12 -1.797 -2.486 -1.491 1.00 0.00 C ATOM 169 C LEU A 12 -1.408 -1.221 -2.224 1.00 0.00 C ATOM 170 O LEU A 12 -0.476 -1.231 -3.035 1.00 0.00 O ATOM 171 CB LEU A 12 -1.038 -2.571 -0.150 1.00 0.00 C ATOM 172 CG LEU A 12 -1.663 -3.407 0.997 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.972 -2.806 1.451 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.864 -4.859 0.607 1.00 0.00 C ATOM 0 H LEU A 12 -0.632 -4.086 -2.157 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.863 -2.479 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.047 -2.976 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.898 -1.555 0.218 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.954 -3.383 1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.390 -3.411 2.256 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.801 -1.791 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.671 -2.782 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.304 -5.403 1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.530 -4.916 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.902 -5.303 0.351 1.00 0.00 H new ATOM 186 N PHE A 13 -2.140 -0.168 -1.995 1.00 0.00 N ATOM 187 CA PHE A 13 -1.833 1.117 -2.582 1.00 0.00 C ATOM 188 C PHE A 13 -1.404 2.041 -1.494 1.00 0.00 C ATOM 189 O PHE A 13 -1.945 1.994 -0.397 1.00 0.00 O ATOM 190 CB PHE A 13 -3.039 1.706 -3.318 1.00 0.00 C ATOM 191 CG PHE A 13 -3.403 0.988 -4.582 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.091 -0.205 -4.544 1.00 0.00 C ATOM 193 CD2 PHE A 13 -3.068 1.523 -5.812 1.00 0.00 C ATOM 194 CE1 PHE A 13 -4.436 -0.855 -5.701 1.00 0.00 C ATOM 195 CE2 PHE A 13 -3.410 0.876 -6.977 1.00 0.00 C ATOM 196 CZ PHE A 13 -4.096 -0.315 -6.920 1.00 0.00 C ATOM 0 H PHE A 13 -2.967 -0.170 -1.398 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.036 0.987 -3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.899 1.696 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.831 2.750 -3.554 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.362 -0.634 -3.591 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.532 2.459 -5.859 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.974 -1.790 -5.655 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.141 1.301 -7.933 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.368 -0.826 -7.832 1.00 0.00 H new ATOM 206 N CYS A 14 -0.455 2.852 -1.760 1.00 0.00 N ATOM 207 CA CYS A 14 0.029 3.730 -0.759 1.00 0.00 C ATOM 208 C CYS A 14 -0.530 5.108 -0.944 1.00 0.00 C ATOM 209 O CYS A 14 -0.481 5.696 -2.030 1.00 0.00 O ATOM 210 CB CYS A 14 1.530 3.733 -0.730 1.00 0.00 C ATOM 211 SG CYS A 14 2.234 2.071 -0.477 1.00 0.00 S ATOM 0 H CYS A 14 0.007 2.930 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.312 3.369 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.906 4.143 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.872 4.393 0.067 1.00 0.00 H new ATOM 216 N ILE A 15 -1.081 5.593 0.113 1.00 0.00 N ATOM 217 CA ILE A 15 -1.725 6.852 0.189 1.00 0.00 C ATOM 218 C ILE A 15 -1.245 7.472 1.471 1.00 0.00 C ATOM 219 O ILE A 15 -1.469 6.913 2.554 1.00 0.00 O ATOM 220 CB ILE A 15 -3.273 6.706 0.254 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.811 5.881 -0.935 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.920 8.082 0.281 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.305 5.621 -0.892 1.00 0.00 C ATOM 0 H ILE A 15 -1.093 5.089 1.000 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.494 7.450 -0.693 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.527 6.171 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.572 6.403 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.289 4.925 -0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.004 7.974 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.573 8.630 1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.648 8.630 -0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.598 5.036 -1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.552 5.070 0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.840 6.571 -0.896 1.00 0.00 H new ATOM 235 N GLU A 16 -0.525 8.559 1.334 1.00 0.00 N ATOM 236 CA GLU A 16 0.078 9.311 2.420 1.00 0.00 C ATOM 237 C GLU A 16 1.171 8.497 3.102 1.00 0.00 C ATOM 238 O GLU A 16 1.519 8.727 4.257 1.00 0.00 O ATOM 239 CB GLU A 16 -0.974 9.746 3.398 1.00 0.00 C ATOM 240 CG GLU A 16 -1.960 10.752 2.845 1.00 0.00 C ATOM 241 CD GLU A 16 -3.012 11.121 3.844 1.00 0.00 C ATOM 242 OE1 GLU A 16 -2.729 11.923 4.754 1.00 0.00 O ATOM 243 OE2 GLU A 16 -4.153 10.633 3.742 1.00 0.00 O ATOM 0 H GLU A 16 -0.331 8.967 0.420 1.00 0.00 H new ATOM 0 HA GLU A 16 0.546 10.205 2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.522 8.868 3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.485 10.176 4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.425 11.650 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.435 10.341 1.955 1.00 0.00 H new ATOM 250 N GLY A 17 1.722 7.561 2.358 1.00 0.00 N ATOM 251 CA GLY A 17 2.772 6.704 2.876 1.00 0.00 C ATOM 252 C GLY A 17 2.218 5.521 3.634 1.00 0.00 C ATOM 253 O GLY A 17 2.968 4.700 4.168 1.00 0.00 O ATOM 0 H GLY A 17 1.461 7.373 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.389 6.348 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.421 7.283 3.533 1.00 0.00 H new ATOM 257 N ILE A 18 0.914 5.443 3.700 1.00 0.00 N ATOM 258 CA ILE A 18 0.235 4.378 4.384 1.00 0.00 C ATOM 259 C ILE A 18 -0.334 3.449 3.326 1.00 0.00 C ATOM 260 O ILE A 18 -0.815 3.921 2.293 1.00 0.00 O ATOM 261 CB ILE A 18 -0.926 4.940 5.249 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.419 6.069 6.164 1.00 0.00 C ATOM 263 CG2 ILE A 18 -1.552 3.829 6.084 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.511 6.768 6.949 1.00 0.00 C ATOM 0 H ILE A 18 0.288 6.127 3.274 1.00 0.00 H new ATOM 0 HA ILE A 18 0.928 3.853 5.041 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.686 5.347 4.582 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.309 5.656 6.863 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.105 6.806 5.556 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.364 4.239 6.685 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.944 3.055 5.424 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.797 3.398 6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.071 7.549 7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.228 7.213 6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.021 6.045 7.585 1.00 0.00 H new ATOM 276 N CYS A 19 -0.255 2.173 3.543 1.00 0.00 N ATOM 277 CA CYS A 19 -0.751 1.218 2.586 1.00 0.00 C ATOM 278 C CYS A 19 -2.210 0.914 2.854 1.00 0.00 C ATOM 279 O CYS A 19 -2.558 0.353 3.886 1.00 0.00 O ATOM 280 CB CYS A 19 0.066 -0.045 2.655 1.00 0.00 C ATOM 281 SG CYS A 19 1.848 0.228 2.435 1.00 0.00 S ATOM 0 H CYS A 19 0.152 1.760 4.382 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.665 1.642 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.103 -0.525 3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.284 -0.737 1.889 1.00 0.00 H new ATOM 286 N VAL A 20 -3.051 1.289 1.933 1.00 0.00 N ATOM 287 CA VAL A 20 -4.476 1.116 2.058 1.00 0.00 C ATOM 288 C VAL A 20 -4.962 0.191 0.933 1.00 0.00 C ATOM 289 O VAL A 20 -4.517 0.328 -0.218 1.00 0.00 O ATOM 290 CB VAL A 20 -5.207 2.494 1.946 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.704 2.361 2.192 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.603 3.516 2.896 1.00 0.00 C ATOM 0 H VAL A 20 -2.765 1.731 1.059 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.700 0.680 3.032 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.066 2.847 0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.175 3.340 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.135 1.684 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.874 1.964 3.193 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.132 4.464 2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.693 3.157 3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.550 3.661 2.653 1.00 0.00 H new ATOM 302 N PRO A 21 -5.804 -0.811 1.248 1.00 0.00 N ATOM 303 CA PRO A 21 -6.402 -1.667 0.230 1.00 0.00 C ATOM 304 C PRO A 21 -7.409 -0.864 -0.597 1.00 0.00 C ATOM 305 O PRO A 21 -8.271 -0.164 -0.044 1.00 0.00 O ATOM 306 CB PRO A 21 -7.104 -2.770 1.037 1.00 0.00 C ATOM 307 CG PRO A 21 -7.333 -2.179 2.385 1.00 0.00 C ATOM 308 CD PRO A 21 -6.218 -1.197 2.614 1.00 0.00 C ATOM 0 HA PRO A 21 -5.676 -2.073 -0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.044 -3.062 0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.487 -3.666 1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.303 -1.683 2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.333 -2.952 3.153 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.556 -0.335 3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.395 -1.648 3.169 1.00 0.00 H new ATOM 316 N MET A 22 -7.296 -0.935 -1.889 1.00 0.00 N ATOM 317 CA MET A 22 -8.115 -0.164 -2.747 1.00 0.00 C ATOM 318 C MET A 22 -9.208 -1.010 -3.342 1.00 0.00 C ATOM 319 O MET A 22 -9.049 -2.220 -3.522 1.00 0.00 O ATOM 320 CB MET A 22 -7.287 0.523 -3.828 1.00 0.00 C ATOM 321 CG MET A 22 -8.059 1.451 -4.750 1.00 0.00 C ATOM 322 SD MET A 22 -8.976 2.699 -3.833 1.00 0.00 S ATOM 323 CE MET A 22 -9.686 3.631 -5.179 1.00 0.00 C ATOM 0 H MET A 22 -6.627 -1.535 -2.371 1.00 0.00 H new ATOM 0 HA MET A 22 -8.587 0.619 -2.153 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.494 1.095 -3.346 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.804 -0.244 -4.434 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.367 1.940 -5.435 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.750 0.867 -5.358 1.00 0.00 H new ATOM 0 HE1 MET A 22 -10.288 4.447 -4.779 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.888 4.039 -5.800 1.00 0.00 H new ATOM 0 HE3 MET A 22 -10.316 2.977 -5.782 1.00 0.00 H new ATOM 333 N ILE A 23 -10.291 -0.385 -3.643 1.00 0.00 N ATOM 334 CA ILE A 23 -11.432 -1.048 -4.211 1.00 0.00 C ATOM 335 C ILE A 23 -11.411 -0.918 -5.744 1.00 0.00 C ATOM 336 O ILE A 23 -11.828 0.095 -6.313 1.00 0.00 O ATOM 337 CB ILE A 23 -12.778 -0.541 -3.580 1.00 0.00 C ATOM 338 CG1 ILE A 23 -13.994 -1.199 -4.260 1.00 0.00 C ATOM 339 CG2 ILE A 23 -12.879 0.992 -3.576 1.00 0.00 C ATOM 340 CD1 ILE A 23 -15.328 -0.795 -3.678 1.00 0.00 C ATOM 0 H ILE A 23 -10.420 0.617 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.372 -2.109 -3.968 1.00 0.00 H new ATOM 0 HB ILE A 23 -12.781 -0.849 -2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.983 -0.947 -5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -13.893 -2.282 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -13.827 1.293 -3.130 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.056 1.409 -2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -12.826 1.363 -4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -16.128 -1.304 -4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -15.364 -1.072 -2.625 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -15.455 0.283 -3.774 1.00 0.00 H new HETATM 352 N NH2 A 24 -10.859 -1.903 -6.397 1.00 0.00 N TER 355 NH2 A 24