USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 -123:sc= 0.00142 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0.00215 USER MOD Single : A 1 VAL N :NH3+ 171:sc= -0.31 (180deg=-0.576) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.479 F(o=-1.3,f=-0.48) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -39:sc= -1.37 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0601 USER MOD Single : A 19 SER OG : rot 141:sc= 0.685 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.667 4.398 1.016 1.00 0.00 N ATOM 2 CA VAL A 1 9.300 3.994 1.435 1.00 0.00 C ATOM 3 C VAL A 1 8.291 4.230 0.317 1.00 0.00 C ATOM 4 O VAL A 1 8.401 5.197 -0.438 1.00 0.00 O ATOM 5 CB VAL A 1 8.849 4.766 2.689 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.618 4.294 3.912 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.023 6.264 2.487 1.00 0.00 C ATOM 0 H1 VAL A 1 11.304 4.372 1.838 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.015 3.742 0.287 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.641 5.363 0.629 1.00 0.00 H new ATOM 0 HA VAL A 1 9.340 2.929 1.666 1.00 0.00 H new ATOM 0 HB VAL A 1 7.790 4.566 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.286 4.851 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.437 3.231 4.068 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.684 4.462 3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.699 6.792 3.384 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.073 6.486 2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.422 6.589 1.638 1.00 0.00 H new ATOM 19 N ILE A 2 7.309 3.340 0.214 1.00 0.00 N ATOM 20 CA ILE A 2 6.281 3.450 -0.814 1.00 0.00 C ATOM 21 C ILE A 2 5.234 4.494 -0.439 1.00 0.00 C ATOM 22 O ILE A 2 4.796 4.563 0.709 1.00 0.00 O ATOM 23 CB ILE A 2 5.580 2.096 -1.054 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.605 0.956 -1.072 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.788 2.130 -2.352 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.677 1.107 -2.133 1.00 0.00 C ATOM 0 H ILE A 2 7.204 2.534 0.831 1.00 0.00 H new ATOM 0 HA ILE A 2 6.783 3.759 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 2 4.885 1.916 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.082 0.895 -0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.082 0.013 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.300 1.168 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.033 2.915 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.462 2.332 -3.184 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.363 0.261 -2.080 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.212 1.137 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.228 2.032 -1.964 1.00 0.00 H new ATOM 38 N HIS A 3 4.839 5.305 -1.416 1.00 0.00 N ATOM 39 CA HIS A 3 3.844 6.348 -1.190 1.00 0.00 C ATOM 40 C HIS A 3 2.635 6.151 -2.099 1.00 0.00 C ATOM 41 O HIS A 3 1.492 6.208 -1.646 1.00 0.00 O ATOM 42 CB HIS A 3 4.457 7.728 -1.430 1.00 0.00 C ATOM 43 CG HIS A 3 4.937 8.395 -0.180 1.00 0.00 C ATOM 44 ND1 HIS A 3 6.191 8.626 0.278 1.00 0.00 N flip ATOM 45 CD2 HIS A 3 4.083 8.919 0.769 1.00 0.00 C flip ATOM 46 CE1 HIS A 3 6.071 9.278 1.480 1.00 0.00 C flip ATOM 47 NE2 HIS A 3 4.791 9.443 1.754 1.00 0.00 N flip ATOM 0 H HIS A 3 5.193 5.260 -2.372 1.00 0.00 H new ATOM 0 HA HIS A 3 3.513 6.281 -0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.292 7.630 -2.123 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.716 8.367 -1.911 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.004 8.903 0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.892 9.604 2.101 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.412 9.898 2.585 1.00 0.00 H new ATOM 56 N CYS A 4 2.902 5.916 -3.383 1.00 0.00 N ATOM 57 CA CYS A 4 1.845 5.704 -4.371 1.00 0.00 C ATOM 58 C CYS A 4 0.935 6.926 -4.484 1.00 0.00 C ATOM 59 O CYS A 4 1.157 7.798 -5.324 1.00 0.00 O ATOM 60 CB CYS A 4 1.023 4.462 -4.016 1.00 0.00 C ATOM 61 SG CYS A 4 1.018 3.178 -5.309 1.00 0.00 S ATOM 0 H CYS A 4 3.847 5.867 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 4 2.321 5.549 -5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.414 4.032 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.005 4.765 -3.816 1.00 0.00 H new ATOM 66 N ASP A 5 -0.089 6.982 -3.637 1.00 0.00 N ATOM 67 CA ASP A 5 -1.030 8.097 -3.647 1.00 0.00 C ATOM 68 C ASP A 5 -0.415 9.337 -3.007 1.00 0.00 C ATOM 69 O ASP A 5 -1.059 10.383 -2.917 1.00 0.00 O ATOM 70 CB ASP A 5 -2.314 7.715 -2.909 1.00 0.00 C ATOM 71 CG ASP A 5 -3.558 7.984 -3.732 1.00 0.00 C ATOM 72 OD1 ASP A 5 -3.600 9.023 -4.424 1.00 0.00 O ATOM 73 OD2 ASP A 5 -4.491 7.155 -3.684 1.00 0.00 O ATOM 0 H ASP A 5 -0.288 6.269 -2.936 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.268 8.326 -4.686 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.278 6.658 -2.646 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.372 8.274 -1.975 1.00 0.00 H new ATOM 78 N ALA A 6 0.833 9.209 -2.559 1.00 0.00 N ATOM 79 CA ALA A 6 1.539 10.314 -1.921 1.00 0.00 C ATOM 80 C ALA A 6 0.798 10.790 -0.676 1.00 0.00 C ATOM 81 O ALA A 6 0.962 11.930 -0.240 1.00 0.00 O ATOM 82 CB ALA A 6 1.725 11.464 -2.901 1.00 0.00 C ATOM 0 H ALA A 6 1.375 8.348 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 6 2.521 9.955 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.254 12.280 -2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.305 11.121 -3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.750 11.815 -3.239 1.00 0.00 H new ATOM 88 N ALA A 7 -0.018 9.906 -0.109 1.00 0.00 N ATOM 89 CA ALA A 7 -0.788 10.227 1.085 1.00 0.00 C ATOM 90 C ALA A 7 -0.439 9.281 2.229 1.00 0.00 C ATOM 91 O ALA A 7 -0.239 9.710 3.365 1.00 0.00 O ATOM 92 CB ALA A 7 -2.277 10.166 0.782 1.00 0.00 C ATOM 0 H ALA A 7 -0.162 8.959 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.533 11.241 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.842 10.408 1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.519 10.884 -0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.539 9.162 0.448 1.00 0.00 H new ATOM 98 N THR A 8 -0.365 7.990 1.918 1.00 0.00 N ATOM 99 CA THR A 8 -0.037 6.979 2.915 1.00 0.00 C ATOM 100 C THR A 8 1.402 6.497 2.750 1.00 0.00 C ATOM 101 O THR A 8 1.953 6.529 1.649 1.00 0.00 O ATOM 102 CB THR A 8 -0.996 5.771 2.829 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.922 4.999 4.034 1.00 0.00 O ATOM 104 CG2 THR A 8 -0.659 4.886 1.637 1.00 0.00 C ATOM 0 H THR A 8 -0.528 7.620 0.982 1.00 0.00 H new ATOM 0 HA THR A 8 -0.149 7.445 3.894 1.00 0.00 H new ATOM 0 HB THR A 8 -2.008 6.154 2.700 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.534 4.236 3.972 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.350 4.044 1.602 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.746 5.465 0.718 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.361 4.514 1.737 1.00 0.00 H new ATOM 112 N ILE A 9 2.004 6.048 3.847 1.00 0.00 N ATOM 113 CA ILE A 9 3.377 5.555 3.816 1.00 0.00 C ATOM 114 C ILE A 9 3.418 4.051 4.061 1.00 0.00 C ATOM 115 O ILE A 9 2.723 3.536 4.937 1.00 0.00 O ATOM 116 CB ILE A 9 4.261 6.266 4.859 1.00 0.00 C ATOM 117 CG1 ILE A 9 4.021 7.778 4.814 1.00 0.00 C ATOM 118 CG2 ILE A 9 5.729 5.944 4.610 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.822 8.555 5.838 1.00 0.00 C ATOM 0 H ILE A 9 1.564 6.015 4.767 1.00 0.00 H new ATOM 0 HA ILE A 9 3.771 5.772 2.823 1.00 0.00 H new ATOM 0 HB ILE A 9 3.994 5.907 5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.268 8.146 3.818 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.960 7.973 4.972 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.344 6.452 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.883 4.868 4.686 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.012 6.282 3.613 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.599 9.618 5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.559 8.216 6.840 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.886 8.392 5.668 1.00 0.00 H new ATOM 131 N CYS A 10 4.228 3.351 3.274 1.00 0.00 N ATOM 132 CA CYS A 10 4.351 1.903 3.395 1.00 0.00 C ATOM 133 C CYS A 10 5.813 1.467 3.296 1.00 0.00 C ATOM 134 O CYS A 10 6.658 2.223 2.816 1.00 0.00 O ATOM 135 CB CYS A 10 3.522 1.222 2.305 1.00 0.00 C ATOM 136 SG CYS A 10 1.751 1.087 2.704 1.00 0.00 S ATOM 0 H CYS A 10 4.810 3.764 2.545 1.00 0.00 H new ATOM 0 HA CYS A 10 3.976 1.604 4.374 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.634 1.780 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.922 0.224 2.128 1.00 0.00 H new ATOM 141 N PRO A 11 6.138 0.237 3.747 1.00 0.00 N ATOM 142 CA PRO A 11 7.511 -0.276 3.693 1.00 0.00 C ATOM 143 C PRO A 11 7.986 -0.482 2.259 1.00 0.00 C ATOM 144 O PRO A 11 7.195 -0.812 1.375 1.00 0.00 O ATOM 145 CB PRO A 11 7.432 -1.614 4.434 1.00 0.00 C ATOM 146 CG PRO A 11 6.001 -2.019 4.350 1.00 0.00 C ATOM 147 CD PRO A 11 5.203 -0.746 4.332 1.00 0.00 C ATOM 0 HA PRO A 11 8.224 0.419 4.136 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.080 -2.359 3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.752 -1.510 5.471 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.815 -2.607 3.451 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.722 -2.641 5.201 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.299 -0.847 3.732 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.889 -0.455 5.334 1.00 0.00 H new ATOM 155 N ASP A 12 9.281 -0.279 2.034 1.00 0.00 N ATOM 156 CA ASP A 12 9.862 -0.433 0.704 1.00 0.00 C ATOM 157 C ASP A 12 9.761 -1.877 0.215 1.00 0.00 C ATOM 158 O ASP A 12 10.070 -2.171 -0.940 1.00 0.00 O ATOM 159 CB ASP A 12 11.323 0.015 0.710 1.00 0.00 C ATOM 160 CG ASP A 12 11.874 0.217 -0.689 1.00 0.00 C ATOM 161 OD1 ASP A 12 11.076 0.500 -1.607 1.00 0.00 O ATOM 162 OD2 ASP A 12 13.104 0.092 -0.866 1.00 0.00 O ATOM 0 H ASP A 12 9.948 -0.007 2.756 1.00 0.00 H new ATOM 0 HA ASP A 12 9.295 0.197 0.018 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.412 0.946 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.926 -0.729 1.231 1.00 0.00 H new ATOM 167 N GLY A 13 9.329 -2.774 1.097 1.00 0.00 N ATOM 168 CA GLY A 13 9.200 -4.172 0.729 1.00 0.00 C ATOM 169 C GLY A 13 7.759 -4.592 0.507 1.00 0.00 C ATOM 170 O GLY A 13 7.414 -5.760 0.685 1.00 0.00 O ATOM 0 H GLY A 13 9.066 -2.558 2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.772 -4.358 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.637 -4.791 1.513 1.00 0.00 H new ATOM 174 N THR A 14 6.915 -3.640 0.114 1.00 0.00 N ATOM 175 CA THR A 14 5.504 -3.923 -0.134 1.00 0.00 C ATOM 176 C THR A 14 4.981 -3.125 -1.322 1.00 0.00 C ATOM 177 O THR A 14 5.684 -2.277 -1.873 1.00 0.00 O ATOM 178 CB THR A 14 4.636 -3.604 1.098 1.00 0.00 C ATOM 179 OG1 THR A 14 4.886 -2.265 1.541 1.00 0.00 O ATOM 180 CG2 THR A 14 4.918 -4.581 2.230 1.00 0.00 C ATOM 0 H THR A 14 7.184 -2.668 -0.039 1.00 0.00 H new ATOM 0 HA THR A 14 5.435 -4.989 -0.353 1.00 0.00 H new ATOM 0 HB THR A 14 3.589 -3.701 0.811 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.842 -2.067 1.460 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.293 -4.334 3.088 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.696 -5.595 1.899 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.968 -4.514 2.515 1.00 0.00 H new ATOM 188 N THR A 15 3.739 -3.402 -1.712 1.00 0.00 N ATOM 189 CA THR A 15 3.117 -2.711 -2.835 1.00 0.00 C ATOM 190 C THR A 15 1.777 -2.104 -2.430 1.00 0.00 C ATOM 191 O THR A 15 1.176 -2.511 -1.435 1.00 0.00 O ATOM 192 CB THR A 15 2.900 -3.661 -4.028 1.00 0.00 C ATOM 193 OG1 THR A 15 2.375 -2.935 -5.146 1.00 0.00 O ATOM 194 CG2 THR A 15 1.948 -4.790 -3.659 1.00 0.00 C ATOM 0 H THR A 15 3.145 -4.101 -1.266 1.00 0.00 H new ATOM 0 HA THR A 15 3.798 -1.915 -3.135 1.00 0.00 H new ATOM 0 HB THR A 15 3.864 -4.093 -4.296 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.242 -3.547 -5.900 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.812 -5.446 -4.518 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.365 -5.361 -2.829 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.985 -4.372 -3.365 1.00 0.00 H new ATOM 202 N CYS A 16 1.314 -1.129 -3.206 1.00 0.00 N ATOM 203 CA CYS A 16 0.043 -0.471 -2.926 1.00 0.00 C ATOM 204 C CYS A 16 -1.126 -1.382 -3.283 1.00 0.00 C ATOM 205 O CYS A 16 -1.366 -1.667 -4.456 1.00 0.00 O ATOM 206 CB CYS A 16 -0.064 0.844 -3.702 1.00 0.00 C ATOM 207 SG CYS A 16 1.529 1.485 -4.312 1.00 0.00 S ATOM 0 H CYS A 16 1.799 -0.778 -4.032 1.00 0.00 H new ATOM 0 HA CYS A 16 0.003 -0.254 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.733 0.699 -4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.523 1.595 -3.059 1.00 0.00 H new ATOM 212 N SER A 17 -1.847 -1.840 -2.264 1.00 0.00 N ATOM 213 CA SER A 17 -2.989 -2.723 -2.476 1.00 0.00 C ATOM 214 C SER A 17 -4.284 -2.064 -2.012 1.00 0.00 C ATOM 215 O SER A 17 -4.334 -1.456 -0.942 1.00 0.00 O ATOM 216 CB SER A 17 -2.778 -4.043 -1.734 1.00 0.00 C ATOM 217 OG SER A 17 -3.398 -5.117 -2.419 1.00 0.00 O ATOM 0 H SER A 17 -1.662 -1.615 -1.286 1.00 0.00 H new ATOM 0 HA SER A 17 -3.071 -2.922 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.711 -4.240 -1.632 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.186 -3.967 -0.726 1.00 0.00 H new ATOM 0 HG SER A 17 -4.033 -5.563 -1.821 1.00 0.00 H new ATOM 223 N LEU A 18 -5.330 -2.193 -2.824 1.00 0.00 N ATOM 224 CA LEU A 18 -6.627 -1.612 -2.497 1.00 0.00 C ATOM 225 C LEU A 18 -7.556 -2.659 -1.891 1.00 0.00 C ATOM 226 O LEU A 18 -7.791 -3.714 -2.480 1.00 0.00 O ATOM 227 CB LEU A 18 -7.272 -1.005 -3.746 1.00 0.00 C ATOM 228 CG LEU A 18 -7.166 0.518 -3.860 1.00 0.00 C ATOM 229 CD1 LEU A 18 -7.816 1.002 -5.146 1.00 0.00 C ATOM 230 CD2 LEU A 18 -7.803 1.192 -2.652 1.00 0.00 C ATOM 0 H LEU A 18 -5.304 -2.694 -3.712 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.466 -0.824 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.811 -1.452 -4.627 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.326 -1.282 -3.762 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.110 0.788 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.731 2.087 -5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.315 0.547 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.869 0.719 -5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.717 2.274 -2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.856 0.915 -2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.292 0.870 -1.744 1.00 0.00 H new ATOM 242 N SER A 19 -8.080 -2.355 -0.709 1.00 0.00 N ATOM 243 CA SER A 19 -8.985 -3.259 -0.010 1.00 0.00 C ATOM 244 C SER A 19 -10.407 -3.138 -0.564 1.00 0.00 C ATOM 245 O SER A 19 -10.722 -2.174 -1.261 1.00 0.00 O ATOM 246 CB SER A 19 -8.969 -2.950 1.491 1.00 0.00 C ATOM 247 OG SER A 19 -10.247 -2.537 1.946 1.00 0.00 O ATOM 0 H SER A 19 -7.892 -1.484 -0.213 1.00 0.00 H new ATOM 0 HA SER A 19 -8.647 -4.283 -0.167 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.653 -3.835 2.043 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.238 -2.168 1.696 1.00 0.00 H new ATOM 0 HG SER A 19 -10.422 -2.928 2.827 1.00 0.00 H new ATOM 253 N PRO A 20 -11.288 -4.120 -0.268 1.00 0.00 N ATOM 254 CA PRO A 20 -12.678 -4.113 -0.746 1.00 0.00 C ATOM 255 C PRO A 20 -13.417 -2.826 -0.389 1.00 0.00 C ATOM 256 O PRO A 20 -14.508 -2.566 -0.897 1.00 0.00 O ATOM 257 CB PRO A 20 -13.327 -5.308 -0.029 1.00 0.00 C ATOM 258 CG PRO A 20 -12.360 -5.722 1.029 1.00 0.00 C ATOM 259 CD PRO A 20 -11.003 -5.312 0.543 1.00 0.00 C ATOM 0 HA PRO A 20 -12.720 -4.178 -1.833 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -14.287 -5.029 0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.518 -6.125 -0.725 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.594 -5.242 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.404 -6.798 1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.330 -5.086 1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.531 -6.098 -0.047 1.00 0.00 H new ATOM 267 N TYR A 21 -12.821 -2.030 0.493 1.00 0.00 N ATOM 268 CA TYR A 21 -13.428 -0.777 0.923 1.00 0.00 C ATOM 269 C TYR A 21 -12.564 0.414 0.519 1.00 0.00 C ATOM 270 O TYR A 21 -12.521 1.428 1.217 1.00 0.00 O ATOM 271 CB TYR A 21 -13.640 -0.783 2.441 1.00 0.00 C ATOM 272 CG TYR A 21 -13.593 -2.163 3.064 1.00 0.00 C ATOM 273 CD1 TYR A 21 -14.520 -3.138 2.715 1.00 0.00 C ATOM 274 CD2 TYR A 21 -12.624 -2.489 4.004 1.00 0.00 C ATOM 275 CE1 TYR A 21 -14.482 -4.396 3.284 1.00 0.00 C ATOM 276 CE2 TYR A 21 -12.580 -3.744 4.580 1.00 0.00 C ATOM 277 CZ TYR A 21 -13.510 -4.694 4.216 1.00 0.00 C ATOM 278 OH TYR A 21 -13.470 -5.946 4.787 1.00 0.00 O ATOM 0 H TYR A 21 -11.918 -2.231 0.923 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.395 -0.682 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.877 -0.159 2.907 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.605 -0.327 2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.283 -2.908 1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.892 -1.748 4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.209 -5.142 3.001 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.821 -3.979 5.311 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.725 -5.992 5.422 1.00 0.00 H new ATOM 288 N GLY A 22 -11.879 0.282 -0.615 1.00 0.00 N ATOM 289 CA GLY A 22 -11.023 1.350 -1.102 1.00 0.00 C ATOM 290 C GLY A 22 -10.002 1.793 -0.072 1.00 0.00 C ATOM 291 O GLY A 22 -9.930 2.972 0.274 1.00 0.00 O ATOM 0 H GLY A 22 -11.902 -0.549 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.505 1.015 -2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.639 2.203 -1.388 1.00 0.00 H new ATOM 295 N VAL A 23 -9.214 0.843 0.424 1.00 0.00 N ATOM 296 CA VAL A 23 -8.197 1.139 1.425 1.00 0.00 C ATOM 297 C VAL A 23 -6.795 0.871 0.888 1.00 0.00 C ATOM 298 O VAL A 23 -6.490 -0.237 0.445 1.00 0.00 O ATOM 299 CB VAL A 23 -8.416 0.309 2.704 1.00 0.00 C ATOM 300 CG1 VAL A 23 -7.422 0.708 3.784 1.00 0.00 C ATOM 301 CG2 VAL A 23 -9.845 0.466 3.200 1.00 0.00 C ATOM 0 H VAL A 23 -9.261 -0.138 0.148 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.289 2.198 1.666 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.249 -0.741 2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.596 0.109 4.678 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.407 0.538 3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.550 1.763 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.983 -0.127 4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.040 1.515 3.420 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.537 0.122 2.431 1.00 0.00 H new ATOM 311 N TRP A 24 -5.945 1.892 0.934 1.00 0.00 N ATOM 312 CA TRP A 24 -4.573 1.768 0.456 1.00 0.00 C ATOM 313 C TRP A 24 -3.669 1.209 1.548 1.00 0.00 C ATOM 314 O TRP A 24 -3.136 1.957 2.369 1.00 0.00 O ATOM 315 CB TRP A 24 -4.047 3.126 -0.012 1.00 0.00 C ATOM 316 CG TRP A 24 -4.710 3.623 -1.260 1.00 0.00 C ATOM 317 CD1 TRP A 24 -5.604 4.650 -1.361 1.00 0.00 C ATOM 318 CD2 TRP A 24 -4.530 3.113 -2.586 1.00 0.00 C ATOM 319 NE1 TRP A 24 -5.991 4.810 -2.670 1.00 0.00 N ATOM 320 CE2 TRP A 24 -5.345 3.879 -3.441 1.00 0.00 C ATOM 321 CE3 TRP A 24 -3.759 2.084 -3.133 1.00 0.00 C ATOM 322 CZ2 TRP A 24 -5.410 3.647 -4.813 1.00 0.00 C ATOM 323 CZ3 TRP A 24 -3.823 1.855 -4.495 1.00 0.00 C ATOM 324 CH2 TRP A 24 -4.643 2.634 -5.321 1.00 0.00 C ATOM 0 H TRP A 24 -6.183 2.815 1.298 1.00 0.00 H new ATOM 0 HA TRP A 24 -4.569 1.077 -0.387 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -4.192 3.857 0.783 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -2.973 3.052 -0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -5.955 5.249 -0.534 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.651 5.508 -3.012 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.124 1.478 -2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -6.043 4.245 -5.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.231 1.063 -4.929 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.671 2.431 -6.381 1.00 0.00 H new ATOM 335 N TYR A 25 -3.500 -0.109 1.552 1.00 0.00 N ATOM 336 CA TYR A 25 -2.657 -0.763 2.546 1.00 0.00 C ATOM 337 C TYR A 25 -1.425 -1.387 1.895 1.00 0.00 C ATOM 338 O TYR A 25 -1.387 -1.590 0.680 1.00 0.00 O ATOM 339 CB TYR A 25 -3.452 -1.826 3.313 1.00 0.00 C ATOM 340 CG TYR A 25 -3.933 -2.980 2.458 1.00 0.00 C ATOM 341 CD1 TYR A 25 -5.159 -2.926 1.804 1.00 0.00 C ATOM 342 CD2 TYR A 25 -3.163 -4.128 2.313 1.00 0.00 C ATOM 343 CE1 TYR A 25 -5.602 -3.982 1.030 1.00 0.00 C ATOM 344 CE2 TYR A 25 -3.599 -5.187 1.540 1.00 0.00 C ATOM 345 CZ TYR A 25 -4.818 -5.109 0.901 1.00 0.00 C ATOM 346 OH TYR A 25 -5.256 -6.162 0.131 1.00 0.00 O ATOM 0 H TYR A 25 -3.934 -0.743 0.881 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.320 -0.004 3.252 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.830 -2.219 4.117 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.314 -1.351 3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.775 -2.044 1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.208 -4.193 2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.557 -3.925 0.529 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.988 -6.071 1.437 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.586 -6.877 0.143 1.00 0.00 H new ATOM 356 N CYS A 26 -0.419 -1.682 2.714 1.00 0.00 N ATOM 357 CA CYS A 26 0.822 -2.276 2.228 1.00 0.00 C ATOM 358 C CYS A 26 0.705 -3.793 2.135 1.00 0.00 C ATOM 359 O CYS A 26 0.468 -4.470 3.135 1.00 0.00 O ATOM 360 CB CYS A 26 1.985 -1.894 3.147 1.00 0.00 C ATOM 361 SG CYS A 26 1.695 -0.374 4.107 1.00 0.00 S ATOM 0 H CYS A 26 -0.440 -1.518 3.721 1.00 0.00 H new ATOM 0 HA CYS A 26 1.014 -1.888 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.177 -2.717 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.885 -1.766 2.545 1.00 0.00 H new ATOM 366 N SER A 27 0.872 -4.319 0.925 1.00 0.00 N ATOM 367 CA SER A 27 0.785 -5.756 0.697 1.00 0.00 C ATOM 368 C SER A 27 2.155 -6.336 0.340 1.00 0.00 C ATOM 369 O SER A 27 2.734 -5.986 -0.690 1.00 0.00 O ATOM 370 CB SER A 27 -0.216 -6.055 -0.421 1.00 0.00 C ATOM 371 OG SER A 27 -0.003 -7.345 -0.967 1.00 0.00 O ATOM 0 H SER A 27 1.068 -3.771 0.088 1.00 0.00 H new ATOM 0 HA SER A 27 0.441 -6.226 1.619 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.232 -5.985 -0.032 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.123 -5.305 -1.206 1.00 0.00 H new ATOM 0 HG SER A 27 -0.657 -7.511 -1.678 1.00 0.00 H new ATOM 377 N PRO A 28 2.697 -7.230 1.192 1.00 0.00 N ATOM 378 CA PRO A 28 4.003 -7.854 0.964 1.00 0.00 C ATOM 379 C PRO A 28 3.960 -8.894 -0.150 1.00 0.00 C ATOM 380 O PRO A 28 3.120 -9.794 -0.141 1.00 0.00 O ATOM 381 CB PRO A 28 4.333 -8.530 2.306 1.00 0.00 C ATOM 382 CG PRO A 28 3.289 -8.062 3.269 1.00 0.00 C ATOM 383 CD PRO A 28 2.090 -7.701 2.443 1.00 0.00 C ATOM 0 HA PRO A 28 4.746 -7.121 0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.318 -9.616 2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.331 -8.254 2.647 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.045 -8.843 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.642 -7.203 3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.437 -8.558 2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.488 -6.927 2.919 1.00 0.00 H new ATOM 391 N PHE A 29 4.872 -8.765 -1.109 1.00 0.00 N ATOM 392 CA PHE A 29 4.941 -9.693 -2.231 1.00 0.00 C ATOM 393 C PHE A 29 6.060 -10.710 -2.032 1.00 0.00 C ATOM 394 O PHE A 29 6.275 -11.583 -2.873 1.00 0.00 O ATOM 395 CB PHE A 29 5.157 -8.927 -3.537 1.00 0.00 C ATOM 396 CG PHE A 29 6.067 -7.738 -3.398 1.00 0.00 C ATOM 397 CD1 PHE A 29 7.425 -7.910 -3.179 1.00 0.00 C ATOM 398 CD2 PHE A 29 5.564 -6.450 -3.488 1.00 0.00 C ATOM 399 CE1 PHE A 29 8.263 -6.818 -3.052 1.00 0.00 C ATOM 400 CE2 PHE A 29 6.397 -5.355 -3.361 1.00 0.00 C ATOM 401 CZ PHE A 29 7.749 -5.539 -3.143 1.00 0.00 C ATOM 0 H PHE A 29 5.574 -8.025 -1.131 1.00 0.00 H new ATOM 0 HA PHE A 29 3.995 -10.231 -2.284 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.573 -9.606 -4.282 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.191 -8.592 -3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.833 -8.908 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.508 -6.300 -3.659 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.319 -6.965 -2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.992 -4.356 -3.432 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.402 -4.685 -3.044 1.00 0.00 H new