USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 17 SER OG : rot 0:sc= -0.148 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= -0.314 USER MOD Single : A 1 VAL N :NH3+ -103:sc= -1.01! (180deg=-3.2!) USER MOD Single : A 3 HIS : no HD1:sc= -2.46 K(o=-2.5,f=-3!) USER MOD Single : A 8 THR OG1 : rot -150:sc= 0.0129 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 128:sc= 0.784! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.278 USER MOD Single : A 30 SER OG : rot -0:sc= 0.774! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.563 5.427 1.823 1.00 0.00 N ATOM 2 CA VAL A 1 7.180 4.883 1.703 1.00 0.00 C ATOM 3 C VAL A 1 6.747 4.853 0.238 1.00 0.00 C ATOM 4 O VAL A 1 6.676 5.873 -0.419 1.00 0.00 O ATOM 5 CB VAL A 1 6.306 5.851 2.496 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.679 5.775 3.977 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.531 7.275 1.985 1.00 0.00 C ATOM 0 H1 VAL A 1 9.231 4.646 1.983 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.817 5.926 0.946 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.607 6.090 2.623 1.00 0.00 H new ATOM 0 HA VAL A 1 7.105 3.862 2.077 1.00 0.00 H new ATOM 0 HB VAL A 1 5.257 5.582 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.056 6.466 4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.520 4.760 4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.727 6.045 4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.907 7.967 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.579 7.545 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.267 7.329 0.929 1.00 0.00 H new ATOM 19 N ILE A 2 6.455 3.694 -0.280 1.00 0.00 N ATOM 20 CA ILE A 2 6.021 3.604 -1.701 1.00 0.00 C ATOM 21 C ILE A 2 4.888 4.597 -1.970 1.00 0.00 C ATOM 22 O ILE A 2 4.229 5.061 -1.060 1.00 0.00 O ATOM 23 CB ILE A 2 5.523 2.171 -1.870 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.704 1.205 -1.762 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.865 2.019 -3.240 1.00 0.00 C ATOM 26 CD1 ILE A 2 6.611 0.431 -0.447 1.00 0.00 C ATOM 0 H ILE A 2 6.498 2.805 0.219 1.00 0.00 H new ATOM 0 HA ILE A 2 6.827 3.843 -2.395 1.00 0.00 H new ATOM 0 HB ILE A 2 4.796 1.945 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.700 0.513 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.643 1.756 -1.806 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.509 0.996 -3.361 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.024 2.707 -3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.592 2.245 -4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.452 -0.258 -0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.636 1.130 0.389 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.678 -0.132 -0.421 1.00 0.00 H new ATOM 38 N HIS A 3 4.655 4.928 -3.210 1.00 0.00 N ATOM 39 CA HIS A 3 3.564 5.891 -3.528 1.00 0.00 C ATOM 40 C HIS A 3 2.945 5.564 -4.891 1.00 0.00 C ATOM 41 O HIS A 3 3.369 6.066 -5.913 1.00 0.00 O ATOM 42 CB HIS A 3 4.245 7.257 -3.563 1.00 0.00 C ATOM 43 CG HIS A 3 3.982 7.982 -2.272 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.740 8.515 -1.962 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.790 8.270 -1.202 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.838 9.091 -0.749 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.067 8.970 -0.241 1.00 0.00 N ATOM 0 H HIS A 3 5.172 4.574 -4.015 1.00 0.00 H new ATOM 0 HA HIS A 3 2.755 5.855 -2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.318 7.137 -3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.870 7.841 -4.403 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.831 7.995 -1.118 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.022 9.590 -0.248 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.403 9.316 0.658 1.00 0.00 H new ATOM 55 N CYS A 4 1.942 4.728 -4.912 1.00 0.00 N ATOM 56 CA CYS A 4 1.294 4.374 -6.208 1.00 0.00 C ATOM 57 C CYS A 4 0.107 5.306 -6.475 1.00 0.00 C ATOM 58 O CYS A 4 -0.102 5.759 -7.582 1.00 0.00 O ATOM 59 CB CYS A 4 0.813 2.934 -6.029 1.00 0.00 C ATOM 60 SG CYS A 4 2.218 1.878 -5.596 1.00 0.00 S ATOM 0 H CYS A 4 1.544 4.275 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 4 1.975 4.474 -7.053 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.055 2.887 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.346 2.578 -6.948 1.00 0.00 H new ATOM 65 N ASP A 5 -0.668 5.598 -5.466 1.00 0.00 N ATOM 66 CA ASP A 5 -1.836 6.503 -5.659 1.00 0.00 C ATOM 67 C ASP A 5 -1.398 7.965 -5.539 1.00 0.00 C ATOM 68 O ASP A 5 -1.084 8.611 -6.518 1.00 0.00 O ATOM 69 CB ASP A 5 -2.806 6.140 -4.535 1.00 0.00 C ATOM 70 CG ASP A 5 -3.903 7.202 -4.441 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.559 7.439 -5.443 1.00 0.00 O ATOM 72 OD2 ASP A 5 -4.070 7.760 -3.370 1.00 0.00 O ATOM 0 H ASP A 5 -0.542 5.249 -4.516 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.290 6.388 -6.643 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.248 5.162 -4.724 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.271 6.070 -3.588 1.00 0.00 H new ATOM 77 N ALA A 6 -1.371 8.492 -4.343 1.00 0.00 N ATOM 78 CA ALA A 6 -0.951 9.913 -4.165 1.00 0.00 C ATOM 79 C ALA A 6 -1.226 10.374 -2.731 1.00 0.00 C ATOM 80 O ALA A 6 -0.563 11.252 -2.214 1.00 0.00 O ATOM 81 CB ALA A 6 -1.808 10.704 -5.153 1.00 0.00 C ATOM 0 H ALA A 6 -1.621 8.002 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 6 0.115 10.052 -4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.559 11.763 -5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.615 10.351 -6.166 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.862 10.563 -4.914 1.00 0.00 H new ATOM 87 N ALA A 7 -2.200 9.794 -2.085 1.00 0.00 N ATOM 88 CA ALA A 7 -2.517 10.206 -0.686 1.00 0.00 C ATOM 89 C ALA A 7 -2.019 9.151 0.305 1.00 0.00 C ATOM 90 O ALA A 7 -0.965 9.290 0.895 1.00 0.00 O ATOM 91 CB ALA A 7 -4.042 10.303 -0.640 1.00 0.00 C ATOM 0 H ALA A 7 -2.790 9.053 -2.464 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.037 11.147 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.358 10.602 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.382 11.043 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.476 9.333 -0.882 1.00 0.00 H new ATOM 97 N THR A 8 -2.770 8.101 0.497 1.00 0.00 N ATOM 98 CA THR A 8 -2.343 7.039 1.454 1.00 0.00 C ATOM 99 C THR A 8 -0.842 6.767 1.317 1.00 0.00 C ATOM 100 O THR A 8 -0.249 7.008 0.283 1.00 0.00 O ATOM 101 CB THR A 8 -3.148 5.801 1.055 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.536 6.090 1.150 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.802 4.642 1.992 1.00 0.00 C ATOM 0 H THR A 8 -3.662 7.932 0.032 1.00 0.00 H new ATOM 0 HA THR A 8 -2.518 7.327 2.491 1.00 0.00 H new ATOM 0 HB THR A 8 -2.903 5.523 0.030 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.026 5.270 1.370 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.376 3.760 1.707 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.737 4.421 1.919 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.046 4.918 3.018 1.00 0.00 H new ATOM 111 N ILE A 9 -0.222 6.266 2.352 1.00 0.00 N ATOM 112 CA ILE A 9 1.241 5.979 2.282 1.00 0.00 C ATOM 113 C ILE A 9 1.593 4.802 3.197 1.00 0.00 C ATOM 114 O ILE A 9 1.011 4.628 4.250 1.00 0.00 O ATOM 115 CB ILE A 9 1.928 7.258 2.775 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.186 8.486 2.238 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.375 7.282 2.280 1.00 0.00 C ATOM 118 CD1 ILE A 9 1.861 9.757 2.757 1.00 0.00 C ATOM 0 H ILE A 9 -0.665 6.043 3.243 1.00 0.00 H new ATOM 0 HA ILE A 9 1.557 5.710 1.274 1.00 0.00 H new ATOM 0 HB ILE A 9 1.913 7.276 3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.190 8.479 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.143 8.461 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.864 8.191 2.630 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.906 6.412 2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.387 7.260 1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.333 10.631 2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.834 9.764 3.847 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.897 9.783 2.419 1.00 0.00 H new ATOM 130 N CYS A 10 2.545 3.999 2.809 1.00 0.00 N ATOM 131 CA CYS A 10 2.936 2.842 3.664 1.00 0.00 C ATOM 132 C CYS A 10 4.458 2.817 3.859 1.00 0.00 C ATOM 133 O CYS A 10 5.140 3.764 3.520 1.00 0.00 O ATOM 134 CB CYS A 10 2.464 1.608 2.896 1.00 0.00 C ATOM 135 SG CYS A 10 1.280 0.686 3.914 1.00 0.00 S ATOM 0 H CYS A 10 3.068 4.093 1.939 1.00 0.00 H new ATOM 0 HA CYS A 10 2.495 2.892 4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.999 1.906 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.315 0.975 2.644 1.00 0.00 H new ATOM 140 N PRO A 11 4.938 1.739 4.423 1.00 0.00 N ATOM 141 CA PRO A 11 6.374 1.603 4.689 1.00 0.00 C ATOM 142 C PRO A 11 7.099 1.021 3.471 1.00 0.00 C ATOM 143 O PRO A 11 6.486 0.656 2.487 1.00 0.00 O ATOM 144 CB PRO A 11 6.424 0.633 5.862 1.00 0.00 C ATOM 145 CG PRO A 11 5.145 -0.166 5.784 1.00 0.00 C ATOM 146 CD PRO A 11 4.190 0.564 4.855 1.00 0.00 C ATOM 0 HA PRO A 11 6.861 2.555 4.901 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.297 -0.017 5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.495 1.167 6.809 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.346 -1.170 5.411 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.703 -0.276 6.775 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.904 -0.060 4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.271 0.844 5.369 1.00 0.00 H new ATOM 154 N ASP A 12 8.401 0.930 3.532 1.00 0.00 N ATOM 155 CA ASP A 12 9.165 0.370 2.381 1.00 0.00 C ATOM 156 C ASP A 12 9.354 -1.140 2.553 1.00 0.00 C ATOM 157 O ASP A 12 9.401 -1.648 3.655 1.00 0.00 O ATOM 158 CB ASP A 12 10.514 1.083 2.420 1.00 0.00 C ATOM 159 CG ASP A 12 10.333 2.543 1.999 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.027 3.354 2.858 1.00 0.00 O ATOM 161 OD2 ASP A 12 10.507 2.826 0.824 1.00 0.00 O ATOM 0 H ASP A 12 8.968 1.219 4.329 1.00 0.00 H new ATOM 0 HA ASP A 12 8.649 0.519 1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.935 1.033 3.424 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.219 0.586 1.754 1.00 0.00 H new ATOM 166 N GLY A 13 9.462 -1.861 1.470 1.00 0.00 N ATOM 167 CA GLY A 13 9.647 -3.337 1.573 1.00 0.00 C ATOM 168 C GLY A 13 8.324 -4.042 1.267 1.00 0.00 C ATOM 169 O GLY A 13 8.260 -5.251 1.181 1.00 0.00 O ATOM 0 H GLY A 13 9.430 -1.492 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.417 -3.667 0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.989 -3.602 2.573 1.00 0.00 H new ATOM 173 N THR A 14 7.266 -3.295 1.099 1.00 0.00 N ATOM 174 CA THR A 14 5.949 -3.925 0.798 1.00 0.00 C ATOM 175 C THR A 14 5.485 -3.537 -0.609 1.00 0.00 C ATOM 176 O THR A 14 6.079 -2.697 -1.257 1.00 0.00 O ATOM 177 CB THR A 14 4.992 -3.364 1.851 1.00 0.00 C ATOM 178 OG1 THR A 14 5.249 -1.978 2.033 1.00 0.00 O ATOM 179 CG2 THR A 14 5.201 -4.101 3.174 1.00 0.00 C ATOM 0 H THR A 14 7.257 -2.277 1.157 1.00 0.00 H new ATOM 0 HA THR A 14 5.996 -5.014 0.828 1.00 0.00 H new ATOM 0 HB THR A 14 3.963 -3.502 1.518 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.635 -1.617 2.706 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.519 -3.701 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.004 -5.164 3.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.229 -3.964 3.508 1.00 0.00 H new ATOM 187 N THR A 15 4.431 -4.140 -1.085 1.00 0.00 N ATOM 188 CA THR A 15 3.934 -3.804 -2.451 1.00 0.00 C ATOM 189 C THR A 15 2.537 -3.179 -2.370 1.00 0.00 C ATOM 190 O THR A 15 1.670 -3.661 -1.669 1.00 0.00 O ATOM 191 CB THR A 15 3.880 -5.140 -3.191 1.00 0.00 C ATOM 192 OG1 THR A 15 3.616 -4.906 -4.567 1.00 0.00 O ATOM 193 CG2 THR A 15 2.768 -6.008 -2.599 1.00 0.00 C ATOM 0 H THR A 15 3.892 -4.850 -0.589 1.00 0.00 H new ATOM 0 HA THR A 15 4.575 -3.082 -2.957 1.00 0.00 H new ATOM 0 HB THR A 15 4.836 -5.654 -3.085 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.583 -5.762 -5.044 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.730 -6.961 -3.127 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.969 -6.186 -1.543 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.812 -5.496 -2.705 1.00 0.00 H new ATOM 201 N CYS A 16 2.314 -2.108 -3.083 1.00 0.00 N ATOM 202 CA CYS A 16 0.974 -1.455 -3.049 1.00 0.00 C ATOM 203 C CYS A 16 -0.134 -2.506 -3.161 1.00 0.00 C ATOM 204 O CYS A 16 0.022 -3.518 -3.816 1.00 0.00 O ATOM 205 CB CYS A 16 0.958 -0.529 -4.266 1.00 0.00 C ATOM 206 SG CYS A 16 1.696 1.063 -3.823 1.00 0.00 S ATOM 0 H CYS A 16 3.001 -1.657 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 16 0.802 -0.914 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.512 -0.982 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.065 -0.384 -4.612 1.00 0.00 H new ATOM 211 N SER A 17 -1.250 -2.274 -2.528 1.00 0.00 N ATOM 212 CA SER A 17 -2.367 -3.260 -2.599 1.00 0.00 C ATOM 213 C SER A 17 -3.685 -2.601 -2.187 1.00 0.00 C ATOM 214 O SER A 17 -3.753 -1.886 -1.206 1.00 0.00 O ATOM 215 CB SER A 17 -1.988 -4.358 -1.607 1.00 0.00 C ATOM 216 OG SER A 17 -0.936 -5.144 -2.154 1.00 0.00 O ATOM 0 H SER A 17 -1.438 -1.445 -1.964 1.00 0.00 H new ATOM 0 HA SER A 17 -2.508 -3.649 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.674 -3.917 -0.661 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.853 -4.986 -1.394 1.00 0.00 H new ATOM 0 HG SER A 17 -0.694 -4.797 -3.038 1.00 0.00 H new ATOM 222 N LEU A 18 -4.733 -2.837 -2.925 1.00 0.00 N ATOM 223 CA LEU A 18 -6.046 -2.223 -2.574 1.00 0.00 C ATOM 224 C LEU A 18 -6.987 -3.282 -1.995 1.00 0.00 C ATOM 225 O LEU A 18 -7.005 -4.417 -2.429 1.00 0.00 O ATOM 226 CB LEU A 18 -6.597 -1.683 -3.895 1.00 0.00 C ATOM 227 CG LEU A 18 -7.200 -0.294 -3.670 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.052 0.093 -4.879 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.075 -0.310 -2.414 1.00 0.00 C ATOM 0 H LEU A 18 -4.738 -3.428 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.947 -1.440 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.801 -1.629 -4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.355 -2.360 -4.289 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.397 0.432 -3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.482 1.082 -4.720 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.429 0.108 -5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.853 -0.635 -5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.503 0.680 -2.256 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.878 -1.037 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.468 -0.585 -1.551 1.00 0.00 H new ATOM 241 N SER A 19 -7.770 -2.921 -1.016 1.00 0.00 N ATOM 242 CA SER A 19 -8.707 -3.905 -0.409 1.00 0.00 C ATOM 243 C SER A 19 -9.996 -3.983 -1.226 1.00 0.00 C ATOM 244 O SER A 19 -10.245 -3.156 -2.083 1.00 0.00 O ATOM 245 CB SER A 19 -8.992 -3.361 0.988 1.00 0.00 C ATOM 246 OG SER A 19 -10.225 -2.654 0.975 1.00 0.00 O ATOM 0 H SER A 19 -7.801 -1.986 -0.610 1.00 0.00 H new ATOM 0 HA SER A 19 -8.290 -4.912 -0.381 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.036 -4.179 1.707 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.185 -2.701 1.305 1.00 0.00 H new ATOM 0 HG SER A 19 -10.802 -2.989 1.693 1.00 0.00 H new ATOM 252 N PRO A 20 -10.777 -4.982 -0.926 1.00 0.00 N ATOM 253 CA PRO A 20 -12.056 -5.187 -1.639 1.00 0.00 C ATOM 254 C PRO A 20 -13.050 -4.091 -1.263 1.00 0.00 C ATOM 255 O PRO A 20 -14.101 -3.959 -1.857 1.00 0.00 O ATOM 256 CB PRO A 20 -12.530 -6.551 -1.150 1.00 0.00 C ATOM 257 CG PRO A 20 -11.856 -6.743 0.174 1.00 0.00 C ATOM 258 CD PRO A 20 -10.548 -5.989 0.108 1.00 0.00 C ATOM 0 HA PRO A 20 -11.956 -5.148 -2.724 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.615 -6.579 -1.048 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.255 -7.339 -1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.480 -6.366 0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.683 -7.801 0.371 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.302 -5.530 1.066 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.719 -6.648 -0.152 1.00 0.00 H new ATOM 266 N TYR A 21 -12.715 -3.293 -0.290 1.00 0.00 N ATOM 267 CA TYR A 21 -13.629 -2.189 0.118 1.00 0.00 C ATOM 268 C TYR A 21 -13.099 -0.859 -0.418 1.00 0.00 C ATOM 269 O TYR A 21 -13.672 0.187 -0.185 1.00 0.00 O ATOM 270 CB TYR A 21 -13.609 -2.192 1.652 1.00 0.00 C ATOM 271 CG TYR A 21 -13.536 -3.612 2.165 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.481 -4.557 1.749 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.520 -3.982 3.056 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.411 -5.872 2.224 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.451 -5.299 3.531 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.397 -6.243 3.116 1.00 0.00 C ATOM 277 OH TYR A 21 -13.329 -7.540 3.583 1.00 0.00 O ATOM 0 H TYR A 21 -11.847 -3.357 0.242 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.638 -2.321 -0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.754 -1.621 2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.504 -1.703 2.037 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.264 -4.272 1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.791 -3.253 3.377 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.140 -6.601 1.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.668 -5.585 4.217 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.566 -7.629 4.192 1.00 0.00 H new ATOM 287 N GLY A 22 -12.001 -0.889 -1.128 1.00 0.00 N ATOM 288 CA GLY A 22 -11.429 0.375 -1.670 1.00 0.00 C ATOM 289 C GLY A 22 -10.416 0.939 -0.672 1.00 0.00 C ATOM 290 O GLY A 22 -10.045 2.094 -0.735 1.00 0.00 O ATOM 0 H GLY A 22 -11.478 -1.735 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.946 0.188 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.223 1.100 -1.849 1.00 0.00 H new ATOM 294 N VAL A 23 -9.968 0.131 0.250 1.00 0.00 N ATOM 295 CA VAL A 23 -8.981 0.621 1.255 1.00 0.00 C ATOM 296 C VAL A 23 -7.557 0.482 0.712 1.00 0.00 C ATOM 297 O VAL A 23 -7.076 -0.608 0.474 1.00 0.00 O ATOM 298 CB VAL A 23 -9.178 -0.281 2.473 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.143 0.072 3.544 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.585 -0.077 3.038 1.00 0.00 C ATOM 0 H VAL A 23 -10.242 -0.846 0.351 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.127 1.674 1.497 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.053 -1.322 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.284 -0.572 4.412 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.140 -0.074 3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.267 1.114 3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.725 -0.720 3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.711 0.965 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.323 -0.330 2.277 1.00 0.00 H new ATOM 310 N TRP A 24 -6.879 1.580 0.515 1.00 0.00 N ATOM 311 CA TRP A 24 -5.486 1.511 -0.012 1.00 0.00 C ATOM 312 C TRP A 24 -4.522 1.062 1.090 1.00 0.00 C ATOM 313 O TRP A 24 -4.584 1.530 2.210 1.00 0.00 O ATOM 314 CB TRP A 24 -5.164 2.938 -0.453 1.00 0.00 C ATOM 315 CG TRP A 24 -5.329 3.051 -1.935 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.980 4.053 -2.569 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.851 2.150 -2.974 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.930 3.825 -3.933 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.244 2.662 -4.232 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.119 0.947 -2.947 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.926 2.009 -5.420 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.795 0.285 -4.146 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.199 0.816 -5.379 1.00 0.00 C ATOM 0 H TRP A 24 -7.229 2.521 0.696 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.388 0.796 -0.829 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.824 3.644 0.052 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.144 3.196 -0.169 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.460 4.893 -2.089 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.348 4.439 -4.632 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.805 0.530 -2.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.239 2.422 -6.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.232 -0.636 -4.116 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.949 0.304 -6.296 1.00 0.00 H new ATOM 334 N TYR A 25 -3.632 0.159 0.782 1.00 0.00 N ATOM 335 CA TYR A 25 -2.666 -0.319 1.812 1.00 0.00 C ATOM 336 C TYR A 25 -1.496 -1.047 1.147 1.00 0.00 C ATOM 337 O TYR A 25 -1.466 -1.234 -0.053 1.00 0.00 O ATOM 338 CB TYR A 25 -3.469 -1.279 2.694 1.00 0.00 C ATOM 339 CG TYR A 25 -3.655 -2.596 1.977 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.761 -2.789 1.142 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.720 -3.625 2.150 1.00 0.00 C ATOM 342 CE1 TYR A 25 -4.934 -4.010 0.479 1.00 0.00 C ATOM 343 CE2 TYR A 25 -2.893 -4.846 1.488 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.999 -5.039 0.652 1.00 0.00 C ATOM 345 OH TYR A 25 -4.171 -6.243 -0.001 1.00 0.00 O ATOM 0 H TYR A 25 -3.532 -0.269 -0.139 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.238 0.501 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.951 -1.439 3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.439 -0.844 2.932 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.482 -1.996 1.009 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.866 -3.476 2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.788 -4.159 -0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.173 -5.640 1.622 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.434 -6.847 0.227 1.00 0.00 H new ATOM 355 N CYS A 26 -0.534 -1.462 1.922 1.00 0.00 N ATOM 356 CA CYS A 26 0.636 -2.185 1.338 1.00 0.00 C ATOM 357 C CYS A 26 0.666 -3.632 1.834 1.00 0.00 C ATOM 358 O CYS A 26 0.571 -3.897 3.016 1.00 0.00 O ATOM 359 CB CYS A 26 1.865 -1.423 1.839 1.00 0.00 C ATOM 360 SG CYS A 26 1.782 -1.249 3.636 1.00 0.00 S ATOM 0 H CYS A 26 -0.505 -1.333 2.933 1.00 0.00 H new ATOM 0 HA CYS A 26 0.595 -2.223 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.774 -1.954 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.912 -0.440 1.370 1.00 0.00 H new ATOM 365 N SER A 27 0.797 -4.572 0.938 1.00 0.00 N ATOM 366 CA SER A 27 0.833 -6.002 1.357 1.00 0.00 C ATOM 367 C SER A 27 2.278 -6.506 1.398 1.00 0.00 C ATOM 368 O SER A 27 3.103 -6.092 0.607 1.00 0.00 O ATOM 369 CB SER A 27 0.039 -6.746 0.285 1.00 0.00 C ATOM 370 OG SER A 27 0.935 -7.292 -0.674 1.00 0.00 O ATOM 0 H SER A 27 0.881 -4.412 -0.066 1.00 0.00 H new ATOM 0 HA SER A 27 0.416 -6.151 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.552 -7.541 0.741 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.661 -6.067 -0.201 1.00 0.00 H new ATOM 0 HG SER A 27 0.426 -7.771 -1.361 1.00 0.00 H new ATOM 376 N PRO A 28 2.535 -7.385 2.327 1.00 0.00 N ATOM 377 CA PRO A 28 3.891 -7.952 2.479 1.00 0.00 C ATOM 378 C PRO A 28 4.188 -8.940 1.344 1.00 0.00 C ATOM 379 O PRO A 28 3.697 -10.051 1.333 1.00 0.00 O ATOM 380 CB PRO A 28 3.834 -8.672 3.822 1.00 0.00 C ATOM 381 CG PRO A 28 2.383 -8.986 4.035 1.00 0.00 C ATOM 382 CD PRO A 28 1.589 -7.924 3.309 1.00 0.00 C ATOM 0 HA PRO A 28 4.676 -7.197 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.436 -9.580 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.223 -8.044 4.623 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.143 -9.977 3.651 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.141 -8.989 5.098 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.708 -8.345 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.238 -7.150 3.992 1.00 0.00 H new ATOM 390 N PHE A 29 4.986 -8.541 0.390 1.00 0.00 N ATOM 391 CA PHE A 29 5.309 -9.458 -0.743 1.00 0.00 C ATOM 392 C PHE A 29 6.824 -9.708 -0.815 1.00 0.00 C ATOM 393 O PHE A 29 7.613 -8.954 -0.280 1.00 0.00 O ATOM 394 CB PHE A 29 4.803 -8.728 -2.004 1.00 0.00 C ATOM 395 CG PHE A 29 5.921 -7.917 -2.632 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.532 -6.882 -1.912 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.344 -8.203 -3.937 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.562 -6.135 -2.495 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.374 -7.456 -4.519 1.00 0.00 C ATOM 400 CZ PHE A 29 7.983 -6.422 -3.799 1.00 0.00 C ATOM 0 H PHE A 29 5.427 -7.623 0.345 1.00 0.00 H new ATOM 0 HA PHE A 29 4.842 -10.437 -0.631 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.423 -9.453 -2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.972 -8.072 -1.743 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.208 -6.660 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.875 -9.001 -4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.032 -5.337 -1.939 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.699 -7.678 -5.525 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.778 -5.846 -4.249 1.00 0.00 H new ATOM 410 N SER A 30 7.231 -10.758 -1.475 1.00 0.00 N ATOM 411 CA SER A 30 8.688 -11.053 -1.584 1.00 0.00 C ATOM 412 C SER A 30 8.969 -11.873 -2.845 1.00 0.00 C ATOM 413 O SER A 30 8.035 -12.114 -3.592 1.00 0.00 O ATOM 414 CB SER A 30 9.021 -11.865 -0.335 1.00 0.00 C ATOM 415 OG SER A 30 10.270 -12.519 -0.518 1.00 0.00 O ATOM 416 OXT SER A 30 10.113 -12.249 -3.042 1.00 0.00 O ATOM 0 H SER A 30 6.617 -11.424 -1.944 1.00 0.00 H new ATOM 0 HA SER A 30 9.288 -10.146 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.064 -11.212 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.238 -12.599 -0.145 1.00 0.00 H new ATOM 0 HG SER A 30 10.625 -12.303 -1.405 1.00 0.00 H new TER 422 SER A 30