USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 HIS : no HD1:sc= -1.44! C(o=-1.4!,f=-3.4!) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 HIS N :NH3+ -139:sc= -1.7 (180deg=-3.87!) USER MOD Single : A 6 THR OG1 : rot 9:sc= 1.13 USER MOD Single : A 12 THR OG1 : rot -92:sc= -1.04! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.438 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 21:sc= 0.00133 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.247 -3.722 0.928 1.00 0.00 N ATOM 2 CA HIS A 1 6.400 -3.923 2.131 1.00 0.00 C ATOM 3 C HIS A 1 4.918 -3.824 1.783 1.00 0.00 C ATOM 4 O HIS A 1 4.526 -3.057 0.903 1.00 0.00 O ATOM 5 CB HIS A 1 6.773 -2.862 3.174 1.00 0.00 C ATOM 6 CG HIS A 1 5.713 -2.632 4.211 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.504 -2.029 3.930 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.678 -2.942 5.530 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.772 -1.978 5.028 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.461 -2.525 6.014 1.00 0.00 N ATOM 0 H1 HIS A 1 8.037 -4.398 0.943 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.676 -3.876 0.072 1.00 0.00 H new ATOM 0 H3 HIS A 1 7.621 -2.752 0.925 1.00 0.00 H new ATOM 0 HA HIS A 1 6.577 -4.921 2.532 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.695 -3.163 3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.979 -1.921 2.664 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.460 -3.426 6.095 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.779 -1.560 5.107 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.142 -2.622 6.978 1.00 0.00 H new ATOM 21 N CYS A 2 4.099 -4.594 2.492 1.00 0.00 N ATOM 22 CA CYS A 2 2.659 -4.586 2.272 1.00 0.00 C ATOM 23 C CYS A 2 1.915 -5.025 3.527 1.00 0.00 C ATOM 24 O CYS A 2 2.445 -4.947 4.635 1.00 0.00 O ATOM 25 CB CYS A 2 2.283 -5.490 1.109 1.00 0.00 C ATOM 26 SG CYS A 2 1.071 -4.733 -0.023 1.00 0.00 S ATOM 0 H CYS A 2 4.410 -5.232 3.225 1.00 0.00 H new ATOM 0 HA CYS A 2 2.368 -3.564 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.183 -5.746 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.874 -6.422 1.499 1.00 0.00 H new ATOM 31 N ASP A 3 0.687 -5.499 3.344 1.00 0.00 N ATOM 32 CA ASP A 3 -0.126 -5.964 4.459 1.00 0.00 C ATOM 33 C ASP A 3 0.117 -7.449 4.709 1.00 0.00 C ATOM 34 O ASP A 3 -0.273 -7.989 5.744 1.00 0.00 O ATOM 35 CB ASP A 3 -1.609 -5.701 4.177 1.00 0.00 C ATOM 36 CG ASP A 3 -2.393 -6.974 3.914 1.00 0.00 C ATOM 37 OD1 ASP A 3 -2.264 -7.532 2.804 1.00 0.00 O ATOM 38 OD2 ASP A 3 -3.136 -7.412 4.818 1.00 0.00 O ATOM 0 H ASP A 3 0.234 -5.571 2.433 1.00 0.00 H new ATOM 0 HA ASP A 3 0.159 -5.414 5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.048 -5.178 5.026 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.698 -5.040 3.315 1.00 0.00 H new ATOM 43 N ALA A 4 0.768 -8.101 3.749 1.00 0.00 N ATOM 44 CA ALA A 4 1.072 -9.523 3.854 1.00 0.00 C ATOM 45 C ALA A 4 2.258 -9.897 2.969 1.00 0.00 C ATOM 46 O ALA A 4 3.265 -10.415 3.453 1.00 0.00 O ATOM 47 CB ALA A 4 -0.148 -10.354 3.487 1.00 0.00 C ATOM 0 H ALA A 4 1.096 -7.664 2.887 1.00 0.00 H new ATOM 0 HA ALA A 4 1.342 -9.736 4.888 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.095 -11.413 3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.968 -10.115 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.446 -10.130 2.463 1.00 0.00 H new ATOM 53 N ALA A 5 2.133 -9.632 1.671 1.00 0.00 N ATOM 54 CA ALA A 5 3.197 -9.943 0.721 1.00 0.00 C ATOM 55 C ALA A 5 2.993 -9.212 -0.603 1.00 0.00 C ATOM 56 O ALA A 5 2.024 -9.464 -1.319 1.00 0.00 O ATOM 57 CB ALA A 5 3.272 -11.444 0.487 1.00 0.00 C ATOM 0 H ALA A 5 1.307 -9.203 1.254 1.00 0.00 H new ATOM 0 HA ALA A 5 4.139 -9.602 1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.069 -11.662 -0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.478 -11.949 1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.322 -11.798 0.086 1.00 0.00 H new ATOM 63 N THR A 6 3.918 -8.309 -0.924 1.00 0.00 N ATOM 64 CA THR A 6 3.846 -7.545 -2.166 1.00 0.00 C ATOM 65 C THR A 6 5.197 -6.923 -2.505 1.00 0.00 C ATOM 66 O THR A 6 5.598 -6.887 -3.669 1.00 0.00 O ATOM 67 CB THR A 6 2.774 -6.435 -2.087 1.00 0.00 C ATOM 68 OG1 THR A 6 1.469 -7.004 -2.244 1.00 0.00 O ATOM 69 CG2 THR A 6 2.993 -5.370 -3.153 1.00 0.00 C ATOM 0 H THR A 6 4.725 -8.089 -0.341 1.00 0.00 H new ATOM 0 HA THR A 6 3.566 -8.244 -2.954 1.00 0.00 H new ATOM 0 HB THR A 6 2.858 -5.962 -1.109 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.534 -7.982 -2.227 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.221 -4.606 -3.068 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.973 -4.913 -3.015 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.942 -5.828 -4.141 1.00 0.00 H new ATOM 77 N ILE A 7 5.893 -6.431 -1.482 1.00 0.00 N ATOM 78 CA ILE A 7 7.198 -5.805 -1.672 1.00 0.00 C ATOM 79 C ILE A 7 7.106 -4.665 -2.682 1.00 0.00 C ATOM 80 O ILE A 7 7.730 -4.706 -3.744 1.00 0.00 O ATOM 81 CB ILE A 7 8.256 -6.822 -2.148 1.00 0.00 C ATOM 82 CG1 ILE A 7 8.065 -8.167 -1.443 1.00 0.00 C ATOM 83 CG2 ILE A 7 9.656 -6.283 -1.898 1.00 0.00 C ATOM 84 CD1 ILE A 7 8.274 -9.359 -2.350 1.00 0.00 C ATOM 0 H ILE A 7 5.574 -6.454 -0.513 1.00 0.00 H new ATOM 0 HA ILE A 7 7.507 -5.412 -0.704 1.00 0.00 H new ATOM 0 HB ILE A 7 8.130 -6.977 -3.220 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.760 -8.231 -0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.059 -8.210 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.392 -7.011 -2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.789 -5.349 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.791 -6.102 -0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.123 -10.278 -1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.561 -9.319 -3.174 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.289 -9.341 -2.747 1.00 0.00 H new ATOM 96 N CYS A 8 6.314 -3.653 -2.344 1.00 0.00 N ATOM 97 CA CYS A 8 6.121 -2.499 -3.214 1.00 0.00 C ATOM 98 C CYS A 8 7.453 -1.819 -3.537 1.00 0.00 C ATOM 99 O CYS A 8 8.451 -2.037 -2.850 1.00 0.00 O ATOM 100 CB CYS A 8 5.161 -1.506 -2.558 1.00 0.00 C ATOM 101 SG CYS A 8 3.483 -1.529 -3.266 1.00 0.00 S ATOM 0 H CYS A 8 5.793 -3.609 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 8 5.689 -2.847 -4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.099 -1.725 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.572 -0.501 -2.653 1.00 0.00 H new ATOM 106 N PRO A 9 7.489 -0.990 -4.600 1.00 0.00 N ATOM 107 CA PRO A 9 8.708 -0.288 -5.020 1.00 0.00 C ATOM 108 C PRO A 9 9.138 0.782 -4.021 1.00 0.00 C ATOM 109 O PRO A 9 8.306 1.509 -3.479 1.00 0.00 O ATOM 110 CB PRO A 9 8.320 0.360 -6.359 1.00 0.00 C ATOM 111 CG PRO A 9 7.037 -0.288 -6.761 1.00 0.00 C ATOM 112 CD PRO A 9 6.356 -0.677 -5.483 1.00 0.00 C ATOM 0 HA PRO A 9 9.555 -0.970 -5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.198 1.438 -6.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.093 0.199 -7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.418 0.397 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.220 -1.161 -7.388 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.744 0.133 -5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.698 -1.536 -5.619 1.00 0.00 H new ATOM 120 N ASP A 10 10.446 0.870 -3.786 1.00 0.00 N ATOM 121 CA ASP A 10 10.999 1.849 -2.854 1.00 0.00 C ATOM 122 C ASP A 10 10.339 1.732 -1.482 1.00 0.00 C ATOM 123 O ASP A 10 9.708 0.721 -1.171 1.00 0.00 O ATOM 124 CB ASP A 10 10.821 3.269 -3.400 1.00 0.00 C ATOM 125 CG ASP A 10 10.980 3.338 -4.907 1.00 0.00 C ATOM 126 OD1 ASP A 10 9.967 3.179 -5.619 1.00 0.00 O ATOM 127 OD2 ASP A 10 12.118 3.555 -5.374 1.00 0.00 O ATOM 0 H ASP A 10 11.144 0.273 -4.230 1.00 0.00 H new ATOM 0 HA ASP A 10 12.064 1.642 -2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.833 3.639 -3.125 1.00 0.00 H new ATOM 0 HB3 ASP A 10 11.551 3.929 -2.931 1.00 0.00 H new ATOM 132 N GLY A 11 10.489 2.771 -0.665 1.00 0.00 N ATOM 133 CA GLY A 11 9.901 2.763 0.661 1.00 0.00 C ATOM 134 C GLY A 11 8.438 3.162 0.647 1.00 0.00 C ATOM 135 O GLY A 11 8.061 4.180 1.227 1.00 0.00 O ATOM 0 H GLY A 11 11.007 3.618 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.999 1.767 1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.455 3.446 1.305 1.00 0.00 H new ATOM 139 N THR A 12 7.613 2.357 -0.016 1.00 0.00 N ATOM 140 CA THR A 12 6.183 2.630 -0.103 1.00 0.00 C ATOM 141 C THR A 12 5.376 1.552 0.611 1.00 0.00 C ATOM 142 O THR A 12 5.835 0.421 0.770 1.00 0.00 O ATOM 143 CB THR A 12 5.710 2.726 -1.566 1.00 0.00 C ATOM 144 OG1 THR A 12 5.890 1.468 -2.225 1.00 0.00 O ATOM 145 CG2 THR A 12 6.476 3.808 -2.311 1.00 0.00 C ATOM 0 H THR A 12 7.911 1.510 -0.501 1.00 0.00 H new ATOM 0 HA THR A 12 6.017 3.591 0.384 1.00 0.00 H new ATOM 0 HB THR A 12 4.651 2.986 -1.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.768 1.449 -2.659 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.125 3.858 -3.342 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.312 4.770 -1.825 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.540 3.573 -2.301 1.00 0.00 H new ATOM 153 N THR A 13 4.174 1.916 1.044 1.00 0.00 N ATOM 154 CA THR A 13 3.297 0.988 1.748 1.00 0.00 C ATOM 155 C THR A 13 1.966 0.835 1.012 1.00 0.00 C ATOM 156 O THR A 13 1.533 1.745 0.305 1.00 0.00 O ATOM 157 CB THR A 13 3.052 1.469 3.199 1.00 0.00 C ATOM 158 OG1 THR A 13 4.087 0.975 4.056 1.00 0.00 O ATOM 159 CG2 THR A 13 1.699 1.016 3.729 1.00 0.00 C ATOM 0 H THR A 13 3.784 2.850 0.919 1.00 0.00 H new ATOM 0 HA THR A 13 3.788 0.015 1.779 1.00 0.00 H new ATOM 0 HB THR A 13 3.061 2.559 3.188 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.928 1.283 4.972 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.569 1.376 4.750 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.907 1.420 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.650 -0.073 3.719 1.00 0.00 H new ATOM 167 N CYS A 14 1.320 -0.318 1.183 1.00 0.00 N ATOM 168 CA CYS A 14 0.040 -0.577 0.532 1.00 0.00 C ATOM 169 C CYS A 14 -1.081 -0.694 1.560 1.00 0.00 C ATOM 170 O CYS A 14 -1.031 -1.535 2.457 1.00 0.00 O ATOM 171 CB CYS A 14 0.110 -1.856 -0.308 1.00 0.00 C ATOM 172 SG CYS A 14 1.665 -2.790 -0.128 1.00 0.00 S ATOM 0 H CYS A 14 1.662 -1.083 1.764 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.176 0.266 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.723 -2.503 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.023 -1.595 -1.358 1.00 0.00 H new ATOM 177 N SER A 15 -2.091 0.158 1.417 1.00 0.00 N ATOM 178 CA SER A 15 -3.231 0.159 2.326 1.00 0.00 C ATOM 179 C SER A 15 -4.530 -0.059 1.559 1.00 0.00 C ATOM 180 O SER A 15 -4.653 0.340 0.401 1.00 0.00 O ATOM 181 CB SER A 15 -3.294 1.479 3.097 1.00 0.00 C ATOM 182 OG SER A 15 -2.067 1.745 3.753 1.00 0.00 O ATOM 0 H SER A 15 -2.143 0.859 0.678 1.00 0.00 H new ATOM 0 HA SER A 15 -3.104 -0.659 3.035 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.527 2.294 2.411 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.100 1.438 3.829 1.00 0.00 H new ATOM 0 HG SER A 15 -2.132 2.595 4.237 1.00 0.00 H new ATOM 188 N LEU A 16 -5.497 -0.695 2.211 1.00 0.00 N ATOM 189 CA LEU A 16 -6.786 -0.967 1.585 1.00 0.00 C ATOM 190 C LEU A 16 -7.817 0.087 1.973 1.00 0.00 C ATOM 191 O LEU A 16 -8.226 0.175 3.131 1.00 0.00 O ATOM 192 CB LEU A 16 -7.288 -2.357 1.983 1.00 0.00 C ATOM 193 CG LEU A 16 -8.662 -2.737 1.425 1.00 0.00 C ATOM 194 CD1 LEU A 16 -8.633 -2.770 -0.096 1.00 0.00 C ATOM 195 CD2 LEU A 16 -9.108 -4.080 1.981 1.00 0.00 C ATOM 0 H LEU A 16 -5.413 -1.031 3.170 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.648 -0.932 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.561 -3.098 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.327 -2.414 3.071 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.381 -1.979 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.619 -3.042 -0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.358 -1.786 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.901 -3.506 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.087 -4.335 1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.387 -4.848 1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.171 -4.021 3.068 1.00 0.00 H new ATOM 207 N SER A 17 -8.239 0.880 0.993 1.00 0.00 N ATOM 208 CA SER A 17 -9.230 1.923 1.226 1.00 0.00 C ATOM 209 C SER A 17 -10.566 1.305 1.636 1.00 0.00 C ATOM 210 O SER A 17 -10.830 0.138 1.344 1.00 0.00 O ATOM 211 CB SER A 17 -9.403 2.777 -0.034 1.00 0.00 C ATOM 212 OG SER A 17 -10.772 3.029 -0.300 1.00 0.00 O ATOM 0 H SER A 17 -7.909 0.820 0.030 1.00 0.00 H new ATOM 0 HA SER A 17 -8.881 2.562 2.037 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.874 3.722 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.952 2.268 -0.886 1.00 0.00 H new ATOM 0 HG SER A 17 -10.853 3.577 -1.108 1.00 0.00 H new ATOM 218 N PRO A 18 -11.432 2.076 2.321 1.00 0.00 N ATOM 219 CA PRO A 18 -12.742 1.586 2.766 1.00 0.00 C ATOM 220 C PRO A 18 -13.591 1.060 1.611 1.00 0.00 C ATOM 221 O PRO A 18 -14.616 0.413 1.827 1.00 0.00 O ATOM 222 CB PRO A 18 -13.404 2.818 3.399 1.00 0.00 C ATOM 223 CG PRO A 18 -12.605 3.986 2.926 1.00 0.00 C ATOM 224 CD PRO A 18 -11.210 3.475 2.718 1.00 0.00 C ATOM 0 HA PRO A 18 -12.641 0.746 3.453 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -14.446 2.905 3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.397 2.752 4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.015 4.390 2.000 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.620 4.792 3.660 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.684 4.036 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.613 3.548 3.627 1.00 0.00 H new ATOM 232 N TYR A 19 -13.156 1.339 0.385 1.00 0.00 N ATOM 233 CA TYR A 19 -13.875 0.893 -0.804 1.00 0.00 C ATOM 234 C TYR A 19 -13.407 -0.494 -1.236 1.00 0.00 C ATOM 235 O TYR A 19 -14.158 -1.467 -1.151 1.00 0.00 O ATOM 236 CB TYR A 19 -13.676 1.890 -1.947 1.00 0.00 C ATOM 237 CG TYR A 19 -14.517 3.140 -1.813 1.00 0.00 C ATOM 238 CD1 TYR A 19 -15.845 3.154 -2.222 1.00 0.00 C ATOM 239 CD2 TYR A 19 -13.982 4.305 -1.279 1.00 0.00 C ATOM 240 CE1 TYR A 19 -16.616 4.294 -2.102 1.00 0.00 C ATOM 241 CE2 TYR A 19 -14.747 5.450 -1.155 1.00 0.00 C ATOM 242 CZ TYR A 19 -16.063 5.439 -1.568 1.00 0.00 C ATOM 243 OH TYR A 19 -16.828 6.576 -1.446 1.00 0.00 O ATOM 0 H TYR A 19 -12.309 1.872 0.189 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.935 0.838 -0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.624 2.173 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -13.915 1.400 -2.891 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -16.281 2.259 -2.640 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -12.952 4.317 -0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -17.647 4.289 -2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -14.317 6.348 -0.737 1.00 0.00 H new ATOM 0 HH TYR A 19 -16.289 7.292 -1.051 1.00 0.00 H new ATOM 253 N GLY A 20 -12.164 -0.578 -1.701 1.00 0.00 N ATOM 254 CA GLY A 20 -11.620 -1.850 -2.139 1.00 0.00 C ATOM 255 C GLY A 20 -10.498 -1.688 -3.147 1.00 0.00 C ATOM 256 O GLY A 20 -10.515 -2.312 -4.209 1.00 0.00 O ATOM 0 H GLY A 20 -11.524 0.212 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.250 -2.400 -1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.416 -2.449 -2.580 1.00 0.00 H new ATOM 260 N VAL A 21 -9.523 -0.846 -2.818 1.00 0.00 N ATOM 261 CA VAL A 21 -8.393 -0.601 -3.704 1.00 0.00 C ATOM 262 C VAL A 21 -7.076 -0.558 -2.930 1.00 0.00 C ATOM 263 O VAL A 21 -7.047 -0.190 -1.755 1.00 0.00 O ATOM 264 CB VAL A 21 -8.575 0.719 -4.478 1.00 0.00 C ATOM 265 CG1 VAL A 21 -8.471 1.915 -3.542 1.00 0.00 C ATOM 266 CG2 VAL A 21 -7.562 0.825 -5.607 1.00 0.00 C ATOM 0 H VAL A 21 -9.494 -0.322 -1.943 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.356 -1.429 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.573 0.720 -4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.603 2.835 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.245 1.847 -2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.491 1.920 -3.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.708 1.764 -6.140 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.553 0.795 -5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.697 -0.008 -6.296 1.00 0.00 H new ATOM 276 N TRP A 22 -5.988 -0.934 -3.598 1.00 0.00 N ATOM 277 CA TRP A 22 -4.666 -0.936 -2.978 1.00 0.00 C ATOM 278 C TRP A 22 -3.733 0.037 -3.697 1.00 0.00 C ATOM 279 O TRP A 22 -3.643 0.029 -4.925 1.00 0.00 O ATOM 280 CB TRP A 22 -4.067 -2.345 -3.004 1.00 0.00 C ATOM 281 CG TRP A 22 -4.817 -3.332 -2.161 1.00 0.00 C ATOM 282 CD1 TRP A 22 -5.876 -4.102 -2.547 1.00 0.00 C ATOM 283 CD2 TRP A 22 -4.564 -3.656 -0.789 1.00 0.00 C ATOM 284 NE1 TRP A 22 -6.296 -4.886 -1.500 1.00 0.00 N ATOM 285 CE2 TRP A 22 -5.507 -4.630 -0.409 1.00 0.00 C ATOM 286 CE3 TRP A 22 -3.631 -3.218 0.155 1.00 0.00 C ATOM 287 CZ2 TRP A 22 -5.542 -5.173 0.873 1.00 0.00 C ATOM 288 CZ3 TRP A 22 -3.667 -3.757 1.428 1.00 0.00 C ATOM 289 CH2 TRP A 22 -4.617 -4.725 1.777 1.00 0.00 C ATOM 0 H TRP A 22 -5.996 -1.242 -4.570 1.00 0.00 H new ATOM 0 HA TRP A 22 -4.776 -0.616 -1.942 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.045 -2.702 -4.034 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.034 -2.298 -2.661 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.319 -4.096 -3.532 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.069 -5.551 -1.530 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.895 -2.472 -0.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.273 -5.921 1.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.951 -3.426 2.165 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -4.620 -5.126 2.780 1.00 0.00 H new ATOM 300 N TYR A 23 -3.044 0.876 -2.928 1.00 0.00 N ATOM 301 CA TYR A 23 -2.124 1.855 -3.500 1.00 0.00 C ATOM 302 C TYR A 23 -0.833 1.946 -2.688 1.00 0.00 C ATOM 303 O TYR A 23 -0.829 1.706 -1.481 1.00 0.00 O ATOM 304 CB TYR A 23 -2.792 3.230 -3.567 1.00 0.00 C ATOM 305 CG TYR A 23 -3.596 3.574 -2.333 1.00 0.00 C ATOM 306 CD1 TYR A 23 -2.981 4.099 -1.203 1.00 0.00 C ATOM 307 CD2 TYR A 23 -4.970 3.373 -2.297 1.00 0.00 C ATOM 308 CE1 TYR A 23 -3.713 4.414 -0.073 1.00 0.00 C ATOM 309 CE2 TYR A 23 -5.709 3.685 -1.171 1.00 0.00 C ATOM 310 CZ TYR A 23 -5.075 4.205 -0.063 1.00 0.00 C ATOM 311 OH TYR A 23 -5.807 4.518 1.060 1.00 0.00 O ATOM 0 H TYR A 23 -3.105 0.898 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.870 1.525 -4.507 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.025 3.990 -3.714 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.446 3.265 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.914 4.264 -1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.470 2.966 -3.164 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.220 4.822 0.797 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.777 3.522 -1.160 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.752 4.312 0.903 1.00 0.00 H new ATOM 321 N CYS A 24 0.259 2.302 -3.362 1.00 0.00 N ATOM 322 CA CYS A 24 1.557 2.433 -2.707 1.00 0.00 C ATOM 323 C CYS A 24 2.158 3.810 -2.971 1.00 0.00 C ATOM 324 O CYS A 24 2.277 4.237 -4.119 1.00 0.00 O ATOM 325 CB CYS A 24 2.513 1.338 -3.186 1.00 0.00 C ATOM 326 SG CYS A 24 2.478 -0.164 -2.158 1.00 0.00 S ATOM 0 H CYS A 24 0.270 2.505 -4.362 1.00 0.00 H new ATOM 0 HA CYS A 24 1.408 2.321 -1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.261 1.071 -4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.528 1.735 -3.200 1.00 0.00 H new ATOM 331 N SER A 25 2.527 4.503 -1.897 1.00 0.00 N ATOM 332 CA SER A 25 3.106 5.838 -2.006 1.00 0.00 C ATOM 333 C SER A 25 4.252 6.022 -1.013 1.00 0.00 C ATOM 334 O SER A 25 4.280 5.381 0.037 1.00 0.00 O ATOM 335 CB SER A 25 2.028 6.894 -1.756 1.00 0.00 C ATOM 336 OG SER A 25 1.242 7.105 -2.916 1.00 0.00 O ATOM 0 H SER A 25 2.435 4.161 -0.940 1.00 0.00 H new ATOM 0 HA SER A 25 3.505 5.956 -3.014 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.388 6.577 -0.932 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.496 7.831 -1.454 1.00 0.00 H new ATOM 0 HG SER A 25 1.313 6.326 -3.506 1.00 0.00 H new ATOM 342 N PRO A 26 5.220 6.903 -1.332 1.00 0.00 N ATOM 343 CA PRO A 26 6.364 7.164 -0.463 1.00 0.00 C ATOM 344 C PRO A 26 6.066 8.229 0.591 1.00 0.00 C ATOM 345 O PRO A 26 6.167 9.426 0.324 1.00 0.00 O ATOM 346 CB PRO A 26 7.420 7.663 -1.445 1.00 0.00 C ATOM 347 CG PRO A 26 6.646 8.357 -2.518 1.00 0.00 C ATOM 348 CD PRO A 26 5.280 7.711 -2.567 1.00 0.00 C ATOM 0 HA PRO A 26 6.662 6.285 0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.121 8.343 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.005 6.837 -1.850 1.00 0.00 H new ATOM 0 HG2 PRO A 26 6.561 9.422 -2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.151 8.264 -3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.486 8.458 -2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.164 7.090 -3.456 1.00 0.00 H new ATOM 356 N PHE A 27 5.700 7.784 1.791 1.00 0.00 N ATOM 357 CA PHE A 27 5.391 8.702 2.884 1.00 0.00 C ATOM 358 C PHE A 27 6.141 8.309 4.154 1.00 0.00 C ATOM 359 O PHE A 27 5.602 8.392 5.258 1.00 0.00 O ATOM 360 CB PHE A 27 3.880 8.738 3.147 1.00 0.00 C ATOM 361 CG PHE A 27 3.285 7.404 3.509 1.00 0.00 C ATOM 362 CD1 PHE A 27 3.060 6.444 2.536 1.00 0.00 C ATOM 363 CD2 PHE A 27 2.945 7.113 4.822 1.00 0.00 C ATOM 364 CE1 PHE A 27 2.510 5.219 2.864 1.00 0.00 C ATOM 365 CE2 PHE A 27 2.393 5.890 5.155 1.00 0.00 C ATOM 366 CZ PHE A 27 2.176 4.942 4.175 1.00 0.00 C ATOM 0 H PHE A 27 5.610 6.797 2.030 1.00 0.00 H new ATOM 0 HA PHE A 27 5.717 9.699 2.589 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.680 9.443 3.953 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.377 9.119 2.258 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.317 6.655 1.509 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.113 7.850 5.593 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.342 4.479 2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.132 5.676 6.181 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.746 3.986 4.433 1.00 0.00 H new ATOM 376 N SER A 28 7.392 7.885 3.986 1.00 0.00 N ATOM 377 CA SER A 28 8.227 7.479 5.113 1.00 0.00 C ATOM 378 C SER A 28 7.582 6.331 5.885 1.00 0.00 C ATOM 379 O SER A 28 7.897 6.173 7.084 1.00 0.00 O ATOM 380 CB SER A 28 8.477 8.664 6.050 1.00 0.00 C ATOM 381 OG SER A 28 8.866 9.817 5.323 1.00 0.00 O ATOM 382 OXT SER A 28 6.768 5.600 5.284 1.00 0.00 O ATOM 0 H SER A 28 7.850 7.814 3.077 1.00 0.00 H new ATOM 0 HA SER A 28 9.182 7.135 4.716 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.573 8.878 6.620 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.254 8.405 6.770 1.00 0.00 H new ATOM 0 HG SER A 28 9.018 10.560 5.944 1.00 0.00 H new TER 388 SER A 28