USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 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 180:sc= 0 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 155:sc= -1.26 (180deg=-2.44!) USER MOD Single : A 3 HIS : no HE2:sc= -2.86! C(o=-2.9!,f=-3.6!) USER MOD Single : A 8 THR OG1 : rot -140:sc= 0 USER MOD Single : A 14 THR OG1 : rot 120:sc= -0.643 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 130:sc= 0.439! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.993 6.059 1.290 1.00 0.00 N ATOM 2 CA VAL A 1 7.720 5.284 1.322 1.00 0.00 C ATOM 3 C VAL A 1 7.092 5.235 -0.073 1.00 0.00 C ATOM 4 O VAL A 1 7.249 6.141 -0.868 1.00 0.00 O ATOM 5 CB VAL A 1 6.818 6.047 2.288 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.295 5.813 3.724 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.876 7.542 1.968 1.00 0.00 C ATOM 0 H1 VAL A 1 9.187 6.446 2.235 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.773 5.433 1.005 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.908 6.839 0.607 1.00 0.00 H new ATOM 0 HA VAL A 1 7.874 4.251 1.635 1.00 0.00 H new ATOM 0 HB VAL A 1 5.792 5.693 2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.651 6.358 4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.253 4.748 3.952 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.321 6.166 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.232 8.087 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.901 7.897 2.072 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.536 7.709 0.946 1.00 0.00 H new ATOM 19 N ILE A 2 6.386 4.183 -0.377 1.00 0.00 N ATOM 20 CA ILE A 2 5.751 4.072 -1.721 1.00 0.00 C ATOM 21 C ILE A 2 4.345 4.677 -1.695 1.00 0.00 C ATOM 22 O ILE A 2 3.706 4.745 -0.665 1.00 0.00 O ATOM 23 CB ILE A 2 5.687 2.568 -2.000 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.108 2.029 -2.193 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.870 2.315 -3.268 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.515 1.209 -0.967 1.00 0.00 C ATOM 0 H ILE A 2 6.220 3.394 0.247 1.00 0.00 H new ATOM 0 HA ILE A 2 6.309 4.607 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 2 5.213 2.062 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.155 1.410 -3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.805 2.855 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.826 1.244 -3.465 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.860 2.701 -3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.342 2.820 -4.111 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.526 0.826 -1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.485 1.841 -0.080 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.825 0.375 -0.842 1.00 0.00 H new ATOM 38 N HIS A 3 3.858 5.118 -2.823 1.00 0.00 N ATOM 39 CA HIS A 3 2.492 5.718 -2.859 1.00 0.00 C ATOM 40 C HIS A 3 1.662 5.075 -3.971 1.00 0.00 C ATOM 41 O HIS A 3 1.961 5.209 -5.141 1.00 0.00 O ATOM 42 CB HIS A 3 2.719 7.203 -3.149 1.00 0.00 C ATOM 43 CG HIS A 3 2.897 7.943 -1.852 1.00 0.00 C ATOM 44 ND1 HIS A 3 1.832 8.519 -1.178 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.009 8.203 -1.091 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.321 9.092 -0.061 1.00 0.00 C ATOM 47 NE2 HIS A 3 3.644 8.928 0.039 1.00 0.00 N ATOM 0 H HIS A 3 4.345 5.089 -3.719 1.00 0.00 H new ATOM 0 HA HIS A 3 1.948 5.563 -1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.600 7.332 -3.778 1.00 0.00 H new ATOM 0 HB3 HIS A 3 1.872 7.611 -3.700 1.00 0.00 H new ATOM 0 HD1 HIS A 3 0.856 8.511 -1.474 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.015 7.892 -1.333 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.719 9.619 0.664 1.00 0.00 H new ATOM 55 N CYS A 4 0.620 4.376 -3.614 1.00 0.00 N ATOM 56 CA CYS A 4 -0.231 3.722 -4.648 1.00 0.00 C ATOM 57 C CYS A 4 -1.039 4.773 -5.414 1.00 0.00 C ATOM 58 O CYS A 4 -1.213 4.684 -6.614 1.00 0.00 O ATOM 59 CB CYS A 4 -1.163 2.799 -3.863 1.00 0.00 C ATOM 60 SG CYS A 4 -0.188 1.791 -2.716 1.00 0.00 S ATOM 0 H CYS A 4 0.321 4.229 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 4 0.360 3.178 -5.385 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.897 3.388 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.718 2.157 -4.547 1.00 0.00 H new ATOM 65 N ASP A 5 -1.536 5.768 -4.730 1.00 0.00 N ATOM 66 CA ASP A 5 -2.335 6.823 -5.420 1.00 0.00 C ATOM 67 C ASP A 5 -1.750 8.208 -5.134 1.00 0.00 C ATOM 68 O ASP A 5 -1.356 8.923 -6.033 1.00 0.00 O ATOM 69 CB ASP A 5 -3.740 6.705 -4.828 1.00 0.00 C ATOM 70 CG ASP A 5 -4.755 7.300 -5.805 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.410 7.457 -6.965 1.00 0.00 O ATOM 72 OD2 ASP A 5 -5.861 7.587 -5.377 1.00 0.00 O ATOM 0 H ASP A 5 -1.424 5.896 -3.724 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.334 6.697 -6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.977 5.659 -4.632 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.789 7.227 -3.873 1.00 0.00 H new ATOM 77 N ALA A 6 -1.690 8.594 -3.887 1.00 0.00 N ATOM 78 CA ALA A 6 -1.131 9.937 -3.547 1.00 0.00 C ATOM 79 C ALA A 6 -1.376 10.260 -2.068 1.00 0.00 C ATOM 80 O ALA A 6 -0.657 11.034 -1.467 1.00 0.00 O ATOM 81 CB ALA A 6 -1.890 10.919 -4.441 1.00 0.00 C ATOM 0 H ALA A 6 -2.003 8.039 -3.090 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.054 9.985 -3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.536 11.932 -4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.719 10.665 -5.487 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.956 10.860 -4.223 1.00 0.00 H new ATOM 87 N ALA A 7 -2.386 9.677 -1.479 1.00 0.00 N ATOM 88 CA ALA A 7 -2.672 9.957 -0.041 1.00 0.00 C ATOM 89 C ALA A 7 -2.130 8.826 0.838 1.00 0.00 C ATOM 90 O ALA A 7 -1.420 9.058 1.796 1.00 0.00 O ATOM 91 CB ALA A 7 -4.197 10.023 0.052 1.00 0.00 C ATOM 0 H ALA A 7 -3.024 9.021 -1.930 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.201 10.878 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.490 10.226 1.082 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.567 10.819 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.622 9.071 -0.265 1.00 0.00 H new ATOM 97 N THR A 8 -2.464 7.604 0.521 1.00 0.00 N ATOM 98 CA THR A 8 -1.970 6.458 1.340 1.00 0.00 C ATOM 99 C THR A 8 -0.464 6.266 1.136 1.00 0.00 C ATOM 100 O THR A 8 0.017 6.174 0.023 1.00 0.00 O ATOM 101 CB THR A 8 -2.741 5.243 0.819 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.119 5.387 1.133 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.199 3.971 1.475 1.00 0.00 C ATOM 0 H THR A 8 -3.057 7.349 -0.269 1.00 0.00 H new ATOM 0 HA THR A 8 -2.125 6.616 2.407 1.00 0.00 H new ATOM 0 HB THR A 8 -2.619 5.173 -0.262 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.484 4.521 1.410 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.749 3.107 1.103 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.142 3.859 1.234 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.319 4.040 2.556 1.00 0.00 H new ATOM 111 N ILE A 9 0.285 6.205 2.204 1.00 0.00 N ATOM 112 CA ILE A 9 1.761 6.017 2.075 1.00 0.00 C ATOM 113 C ILE A 9 2.121 4.541 2.263 1.00 0.00 C ATOM 114 O ILE A 9 1.272 3.717 2.537 1.00 0.00 O ATOM 115 CB ILE A 9 2.377 6.865 3.196 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.589 8.172 3.350 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.830 7.188 2.849 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.264 9.055 4.402 1.00 0.00 C ATOM 0 H ILE A 9 -0.061 6.277 3.161 1.00 0.00 H new ATOM 0 HA ILE A 9 2.129 6.316 1.093 1.00 0.00 H new ATOM 0 HB ILE A 9 2.338 6.307 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.543 8.696 2.395 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.562 7.957 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.269 7.790 3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.393 6.261 2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.865 7.743 1.912 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.704 9.984 4.511 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.287 8.530 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.283 9.281 4.088 1.00 0.00 H new ATOM 130 N CYS A 10 3.369 4.202 2.114 1.00 0.00 N ATOM 131 CA CYS A 10 3.775 2.776 2.285 1.00 0.00 C ATOM 132 C CYS A 10 5.234 2.681 2.731 1.00 0.00 C ATOM 133 O CYS A 10 6.081 3.407 2.249 1.00 0.00 O ATOM 134 CB CYS A 10 3.604 2.151 0.903 1.00 0.00 C ATOM 135 SG CYS A 10 1.856 1.793 0.617 1.00 0.00 S ATOM 0 H CYS A 10 4.125 4.846 1.882 1.00 0.00 H new ATOM 0 HA CYS A 10 3.179 2.271 3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.978 2.830 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.190 1.235 0.831 1.00 0.00 H new ATOM 140 N PRO A 11 5.476 1.777 3.638 1.00 0.00 N ATOM 141 CA PRO A 11 6.844 1.568 4.154 1.00 0.00 C ATOM 142 C PRO A 11 7.687 0.795 3.136 1.00 0.00 C ATOM 143 O PRO A 11 7.209 0.400 2.091 1.00 0.00 O ATOM 144 CB PRO A 11 6.631 0.738 5.414 1.00 0.00 C ATOM 145 CG PRO A 11 5.324 0.030 5.201 1.00 0.00 C ATOM 146 CD PRO A 11 4.500 0.880 4.261 1.00 0.00 C ATOM 0 HA PRO A 11 7.374 2.501 4.346 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.445 0.028 5.560 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.597 1.370 6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.488 -0.961 4.778 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.804 -0.110 6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.989 0.269 3.517 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.733 1.438 4.798 1.00 0.00 H new ATOM 154 N ASP A 12 8.938 0.571 3.434 1.00 0.00 N ATOM 155 CA ASP A 12 9.809 -0.181 2.485 1.00 0.00 C ATOM 156 C ASP A 12 9.656 -1.689 2.704 1.00 0.00 C ATOM 157 O ASP A 12 9.428 -2.146 3.808 1.00 0.00 O ATOM 158 CB ASP A 12 11.231 0.264 2.817 1.00 0.00 C ATOM 159 CG ASP A 12 11.371 1.766 2.560 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.474 2.499 2.945 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.372 2.159 1.984 1.00 0.00 O ATOM 0 H ASP A 12 9.395 0.876 4.293 1.00 0.00 H new ATOM 0 HA ASP A 12 9.550 0.016 1.445 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.459 0.040 3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.947 -0.288 2.208 1.00 0.00 H new ATOM 166 N GLY A 13 9.783 -2.468 1.664 1.00 0.00 N ATOM 167 CA GLY A 13 9.648 -3.946 1.815 1.00 0.00 C ATOM 168 C GLY A 13 8.200 -4.362 1.545 1.00 0.00 C ATOM 169 O GLY A 13 7.883 -5.533 1.481 1.00 0.00 O ATOM 0 H GLY A 13 9.975 -2.145 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.318 -4.455 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.941 -4.247 2.821 1.00 0.00 H new ATOM 173 N THR A 14 7.319 -3.413 1.385 1.00 0.00 N ATOM 174 CA THR A 14 5.892 -3.758 1.119 1.00 0.00 C ATOM 175 C THR A 14 5.519 -3.402 -0.323 1.00 0.00 C ATOM 176 O THR A 14 6.264 -2.746 -1.023 1.00 0.00 O ATOM 177 CB THR A 14 5.090 -2.909 2.105 1.00 0.00 C ATOM 178 OG1 THR A 14 5.656 -1.608 2.177 1.00 0.00 O ATOM 179 CG2 THR A 14 5.128 -3.560 3.488 1.00 0.00 C ATOM 0 H THR A 14 7.524 -2.415 1.427 1.00 0.00 H new ATOM 0 HA THR A 14 5.695 -4.823 1.243 1.00 0.00 H new ATOM 0 HB THR A 14 4.056 -2.838 1.767 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.988 -0.945 1.905 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.556 -2.954 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.694 -4.558 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.161 -3.632 3.828 1.00 0.00 H new ATOM 187 N THR A 15 4.371 -3.832 -0.773 1.00 0.00 N ATOM 188 CA THR A 15 3.955 -3.521 -2.172 1.00 0.00 C ATOM 189 C THR A 15 2.577 -2.852 -2.182 1.00 0.00 C ATOM 190 O THR A 15 1.759 -3.082 -1.313 1.00 0.00 O ATOM 191 CB THR A 15 3.896 -4.878 -2.874 1.00 0.00 C ATOM 192 OG1 THR A 15 3.676 -4.683 -4.264 1.00 0.00 O ATOM 193 CG2 THR A 15 2.753 -5.707 -2.287 1.00 0.00 C ATOM 0 H THR A 15 3.704 -4.384 -0.234 1.00 0.00 H new ATOM 0 HA THR A 15 4.643 -2.833 -2.664 1.00 0.00 H new ATOM 0 HB THR A 15 4.839 -5.405 -2.726 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.640 -5.553 -4.715 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.711 -6.674 -2.787 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.923 -5.857 -1.221 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.810 -5.181 -2.434 1.00 0.00 H new ATOM 201 N CYS A 16 2.316 -2.025 -3.159 1.00 0.00 N ATOM 202 CA CYS A 16 0.994 -1.337 -3.223 1.00 0.00 C ATOM 203 C CYS A 16 -0.126 -2.349 -3.480 1.00 0.00 C ATOM 204 O CYS A 16 0.069 -3.354 -4.134 1.00 0.00 O ATOM 205 CB CYS A 16 1.112 -0.363 -4.396 1.00 0.00 C ATOM 206 SG CYS A 16 1.464 1.298 -3.768 1.00 0.00 S ATOM 0 H CYS A 16 2.961 -1.796 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 16 0.751 -0.829 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.906 -0.684 -5.071 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.187 -0.357 -4.972 1.00 0.00 H new ATOM 211 N SER A 17 -1.299 -2.087 -2.971 1.00 0.00 N ATOM 212 CA SER A 17 -2.434 -3.029 -3.183 1.00 0.00 C ATOM 213 C SER A 17 -3.744 -2.396 -2.704 1.00 0.00 C ATOM 214 O SER A 17 -3.799 -1.774 -1.660 1.00 0.00 O ATOM 215 CB SER A 17 -2.093 -4.255 -2.339 1.00 0.00 C ATOM 216 OG SER A 17 -2.333 -5.432 -3.100 1.00 0.00 O ATOM 0 H SER A 17 -1.520 -1.260 -2.417 1.00 0.00 H new ATOM 0 HA SER A 17 -2.569 -3.282 -4.235 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.049 -4.217 -2.027 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.697 -4.265 -1.432 1.00 0.00 H new ATOM 0 HG SER A 17 -2.113 -6.220 -2.561 1.00 0.00 H new ATOM 222 N LEU A 18 -4.796 -2.548 -3.458 1.00 0.00 N ATOM 223 CA LEU A 18 -6.100 -1.955 -3.046 1.00 0.00 C ATOM 224 C LEU A 18 -6.959 -3.004 -2.336 1.00 0.00 C ATOM 225 O LEU A 18 -6.984 -4.158 -2.716 1.00 0.00 O ATOM 226 CB LEU A 18 -6.761 -1.514 -4.350 1.00 0.00 C ATOM 227 CG LEU A 18 -7.300 -0.094 -4.194 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.201 0.244 -5.381 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.109 0.004 -2.897 1.00 0.00 C ATOM 0 H LEU A 18 -4.810 -3.057 -4.342 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.975 -1.125 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.040 -1.553 -5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.572 -2.196 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.467 0.608 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.585 1.258 -5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.627 0.174 -6.305 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.034 -0.458 -5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.494 1.017 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.941 -0.699 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.468 -0.237 -2.049 1.00 0.00 H new ATOM 241 N SER A 19 -7.661 -2.613 -1.308 1.00 0.00 N ATOM 242 CA SER A 19 -8.514 -3.588 -0.576 1.00 0.00 C ATOM 243 C SER A 19 -9.814 -3.833 -1.342 1.00 0.00 C ATOM 244 O SER A 19 -10.124 -3.134 -2.288 1.00 0.00 O ATOM 245 CB SER A 19 -8.799 -2.926 0.771 1.00 0.00 C ATOM 246 OG SER A 19 -10.136 -2.441 0.787 1.00 0.00 O ATOM 0 H SER A 19 -7.680 -1.660 -0.944 1.00 0.00 H new ATOM 0 HA SER A 19 -8.030 -4.558 -0.460 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.651 -3.642 1.579 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.101 -2.106 0.940 1.00 0.00 H new ATOM 0 HG SER A 19 -10.585 -2.746 1.603 1.00 0.00 H new ATOM 252 N PRO A 20 -10.536 -4.819 -0.897 1.00 0.00 N ATOM 253 CA PRO A 20 -11.815 -5.174 -1.542 1.00 0.00 C ATOM 254 C PRO A 20 -12.850 -4.082 -1.282 1.00 0.00 C ATOM 255 O PRO A 20 -13.855 -3.990 -1.957 1.00 0.00 O ATOM 256 CB PRO A 20 -12.213 -6.484 -0.866 1.00 0.00 C ATOM 257 CG PRO A 20 -11.501 -6.469 0.451 1.00 0.00 C ATOM 258 CD PRO A 20 -10.233 -5.673 0.252 1.00 0.00 C ATOM 0 HA PRO A 20 -11.741 -5.275 -2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.293 -6.547 -0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.916 -7.344 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.124 -6.017 1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.273 -7.483 0.779 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.988 -5.083 1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.380 -6.322 0.055 1.00 0.00 H new ATOM 266 N TYR A 21 -12.596 -3.241 -0.322 1.00 0.00 N ATOM 267 CA TYR A 21 -13.549 -2.135 -0.030 1.00 0.00 C ATOM 268 C TYR A 21 -13.054 -0.844 -0.687 1.00 0.00 C ATOM 269 O TYR A 21 -13.653 0.205 -0.550 1.00 0.00 O ATOM 270 CB TYR A 21 -13.550 -1.987 1.498 1.00 0.00 C ATOM 271 CG TYR A 21 -13.373 -3.340 2.153 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.253 -4.386 1.849 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.331 -3.544 3.064 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.089 -5.637 2.457 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.168 -4.794 3.672 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.046 -5.840 3.369 1.00 0.00 C ATOM 277 OH TYR A 21 -12.886 -7.071 3.971 1.00 0.00 O ATOM 0 H TYR A 21 -11.769 -3.271 0.274 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.548 -2.339 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.747 -1.317 1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.486 -1.535 1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.058 -4.228 1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.652 -2.737 3.298 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.767 -6.445 2.223 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.364 -4.951 4.376 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.115 -7.042 4.575 1.00 0.00 H new ATOM 287 N GLY A 22 -11.957 -0.913 -1.398 1.00 0.00 N ATOM 288 CA GLY A 22 -11.419 0.310 -2.055 1.00 0.00 C ATOM 289 C GLY A 22 -10.454 1.018 -1.101 1.00 0.00 C ATOM 290 O GLY A 22 -10.217 2.204 -1.208 1.00 0.00 O ATOM 0 H GLY A 22 -11.414 -1.763 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.905 0.044 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.235 0.979 -2.327 1.00 0.00 H new ATOM 294 N VAL A 23 -9.899 0.297 -0.163 1.00 0.00 N ATOM 295 CA VAL A 23 -8.954 0.930 0.801 1.00 0.00 C ATOM 296 C VAL A 23 -7.514 0.806 0.293 1.00 0.00 C ATOM 297 O VAL A 23 -6.961 -0.273 0.219 1.00 0.00 O ATOM 298 CB VAL A 23 -9.135 0.144 2.103 1.00 0.00 C ATOM 299 CG1 VAL A 23 -7.952 0.415 3.034 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.433 0.583 2.786 1.00 0.00 C ATOM 0 H VAL A 23 -10.059 -0.701 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.150 1.994 0.935 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.183 -0.922 1.880 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.082 -0.145 3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.028 0.103 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.902 1.481 3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.563 0.024 3.713 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.385 1.649 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.276 0.389 2.124 1.00 0.00 H new ATOM 310 N TRP A 24 -6.903 1.906 -0.055 1.00 0.00 N ATOM 311 CA TRP A 24 -5.498 1.856 -0.556 1.00 0.00 C ATOM 312 C TRP A 24 -4.554 1.400 0.558 1.00 0.00 C ATOM 313 O TRP A 24 -4.530 1.966 1.633 1.00 0.00 O ATOM 314 CB TRP A 24 -5.177 3.293 -0.968 1.00 0.00 C ATOM 315 CG TRP A 24 -5.398 3.456 -2.437 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.071 4.479 -3.011 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.958 2.593 -3.523 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.073 4.297 -4.383 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.399 3.148 -4.746 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.225 1.392 -3.564 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.124 2.537 -5.967 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.947 0.772 -4.796 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.397 1.347 -5.995 1.00 0.00 C ATOM 0 H TRP A 24 -7.316 2.838 -0.014 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.379 1.154 -1.382 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.808 3.990 -0.416 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.143 3.531 -0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.531 5.303 -2.485 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.518 4.933 -5.045 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.874 0.944 -2.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.472 2.982 -6.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.385 -0.150 -4.819 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.180 0.868 -6.939 1.00 0.00 H new ATOM 334 N TYR A 25 -3.770 0.385 0.313 1.00 0.00 N ATOM 335 CA TYR A 25 -2.826 -0.094 1.364 1.00 0.00 C ATOM 336 C TYR A 25 -1.664 -0.859 0.728 1.00 0.00 C ATOM 337 O TYR A 25 -1.618 -1.060 -0.469 1.00 0.00 O ATOM 338 CB TYR A 25 -3.662 -1.019 2.261 1.00 0.00 C ATOM 339 CG TYR A 25 -3.691 -2.415 1.679 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.671 -2.763 0.741 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.734 -3.358 2.075 1.00 0.00 C ATOM 342 CE1 TYR A 25 -4.695 -4.054 0.202 1.00 0.00 C ATOM 343 CE2 TYR A 25 -2.758 -4.649 1.535 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.738 -4.997 0.598 1.00 0.00 C ATOM 345 OH TYR A 25 -3.762 -6.271 0.065 1.00 0.00 O ATOM 0 H TYR A 25 -3.742 -0.132 -0.566 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.387 0.728 1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.240 -1.044 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.677 -0.632 2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.408 -2.035 0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.977 -3.089 2.797 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.452 -4.324 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.021 -5.376 1.841 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.029 -6.799 0.445 1.00 0.00 H new ATOM 355 N CYS A 26 -0.731 -1.292 1.525 1.00 0.00 N ATOM 356 CA CYS A 26 0.425 -2.053 0.975 1.00 0.00 C ATOM 357 C CYS A 26 0.576 -3.385 1.712 1.00 0.00 C ATOM 358 O CYS A 26 0.427 -3.458 2.916 1.00 0.00 O ATOM 359 CB CYS A 26 1.639 -1.161 1.222 1.00 0.00 C ATOM 360 SG CYS A 26 1.866 -0.056 -0.191 1.00 0.00 S ATOM 0 H CYS A 26 -0.718 -1.152 2.535 1.00 0.00 H new ATOM 0 HA CYS A 26 0.302 -2.287 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.498 -0.580 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.530 -1.772 1.367 1.00 0.00 H new ATOM 365 N SER A 27 0.859 -4.441 1.001 1.00 0.00 N ATOM 366 CA SER A 27 1.006 -5.768 1.666 1.00 0.00 C ATOM 367 C SER A 27 2.463 -6.236 1.617 1.00 0.00 C ATOM 368 O SER A 27 3.133 -6.082 0.615 1.00 0.00 O ATOM 369 CB SER A 27 0.111 -6.711 0.860 1.00 0.00 C ATOM 370 OG SER A 27 0.910 -7.709 0.236 1.00 0.00 O ATOM 0 H SER A 27 0.995 -4.444 -0.010 1.00 0.00 H new ATOM 0 HA SER A 27 0.725 -5.734 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.626 -7.177 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.441 -6.149 0.107 1.00 0.00 H new ATOM 0 HG SER A 27 0.335 -8.313 -0.279 1.00 0.00 H new ATOM 376 N PRO A 28 2.900 -6.801 2.709 1.00 0.00 N ATOM 377 CA PRO A 28 4.284 -7.307 2.798 1.00 0.00 C ATOM 378 C PRO A 28 4.427 -8.608 2.003 1.00 0.00 C ATOM 379 O PRO A 28 3.781 -9.596 2.290 1.00 0.00 O ATOM 380 CB PRO A 28 4.481 -7.563 4.288 1.00 0.00 C ATOM 381 CG PRO A 28 3.100 -7.783 4.833 1.00 0.00 C ATOM 382 CD PRO A 28 2.145 -7.013 3.947 1.00 0.00 C ATOM 0 HA PRO A 28 5.019 -6.613 2.389 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.115 -8.433 4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.966 -6.716 4.773 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.852 -8.844 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.033 -7.437 5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.229 -7.575 3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.853 -6.067 4.403 1.00 0.00 H new ATOM 390 N PHE A 29 5.264 -8.615 1.003 1.00 0.00 N ATOM 391 CA PHE A 29 5.440 -9.852 0.189 1.00 0.00 C ATOM 392 C PHE A 29 6.718 -10.587 0.608 1.00 0.00 C ATOM 393 O PHE A 29 7.725 -9.979 0.914 1.00 0.00 O ATOM 394 CB PHE A 29 5.551 -9.361 -1.254 1.00 0.00 C ATOM 395 CG PHE A 29 6.787 -8.509 -1.403 1.00 0.00 C ATOM 396 CD1 PHE A 29 8.034 -9.112 -1.605 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.687 -7.113 -1.341 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.181 -8.321 -1.744 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.833 -6.322 -1.481 1.00 0.00 C ATOM 400 CZ PHE A 29 9.080 -6.926 -1.682 1.00 0.00 C ATOM 0 H PHE A 29 5.833 -7.820 0.714 1.00 0.00 H new ATOM 0 HA PHE A 29 4.616 -10.553 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.598 -10.210 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.665 -8.785 -1.522 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.111 -10.188 -1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.725 -6.647 -1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.143 -8.787 -1.899 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.755 -5.246 -1.434 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.964 -6.316 -1.789 1.00 0.00 H new ATOM 410 N SER A 30 6.685 -11.893 0.625 1.00 0.00 N ATOM 411 CA SER A 30 7.895 -12.666 1.025 1.00 0.00 C ATOM 412 C SER A 30 8.542 -12.036 2.262 1.00 0.00 C ATOM 413 O SER A 30 9.733 -11.775 2.216 1.00 0.00 O ATOM 414 CB SER A 30 8.837 -12.577 -0.176 1.00 0.00 C ATOM 415 OG SER A 30 8.256 -13.254 -1.283 1.00 0.00 O ATOM 416 OXT SER A 30 7.836 -11.826 3.233 1.00 0.00 O ATOM 0 H SER A 30 5.872 -12.457 0.379 1.00 0.00 H new ATOM 0 HA SER A 30 7.658 -13.698 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.022 -11.533 -0.430 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.801 -13.021 0.071 1.00 0.00 H new ATOM 0 HG SER A 30 8.858 -13.196 -2.054 1.00 0.00 H new TER 422 SER A 30