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 -84:sc= 1.86 USER MOD Set 1.2: A 25 TYR OH : rot 145:sc= 0.809! USER MOD Single : A 1 VAL N :NH3+ 149:sc= -1.72! (180deg=-2.68!) USER MOD Single : A 3 HIS : no HD1:sc= -3.5! C(o=-3.5!,f=-4.7!) USER MOD Single : A 8 THR OG1 : rot -140:sc= 0 USER MOD Single : A 14 THR OG1 : rot -140:sc= 0.00575 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 125:sc= 1.45 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.049 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.192 5.627 1.067 1.00 0.00 N ATOM 2 CA VAL A 1 7.828 5.023 1.061 1.00 0.00 C ATOM 3 C VAL A 1 7.329 4.852 -0.376 1.00 0.00 C ATOM 4 O VAL A 1 7.693 5.599 -1.263 1.00 0.00 O ATOM 5 CB VAL A 1 6.949 6.026 1.810 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.376 6.083 3.278 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.108 7.412 1.181 1.00 0.00 C ATOM 0 H1 VAL A 1 9.313 6.203 1.924 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.906 4.871 1.054 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.309 6.228 0.227 1.00 0.00 H new ATOM 0 HA VAL A 1 7.814 4.036 1.524 1.00 0.00 H new ATOM 0 HB VAL A 1 5.907 5.713 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.750 6.798 3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.265 5.096 3.728 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.418 6.396 3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.482 8.127 1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.151 7.723 1.246 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.805 7.374 0.135 1.00 0.00 H new ATOM 19 N ILE A 2 6.491 3.880 -0.613 1.00 0.00 N ATOM 20 CA ILE A 2 5.963 3.671 -1.992 1.00 0.00 C ATOM 21 C ILE A 2 4.698 4.505 -2.203 1.00 0.00 C ATOM 22 O ILE A 2 3.895 4.668 -1.305 1.00 0.00 O ATOM 23 CB ILE A 2 5.644 2.180 -2.074 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.878 1.372 -1.666 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.251 1.821 -3.508 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.082 1.825 -2.493 1.00 0.00 C ATOM 0 H ILE A 2 6.149 3.222 0.087 1.00 0.00 H new ATOM 0 HA ILE A 2 6.676 3.975 -2.758 1.00 0.00 H new ATOM 0 HB ILE A 2 4.818 1.947 -1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.081 1.509 -0.604 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.697 0.308 -1.821 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.023 0.757 -3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.373 2.397 -3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.077 2.053 -4.181 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.961 1.249 -2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.877 1.665 -3.552 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.267 2.884 -2.316 1.00 0.00 H new ATOM 38 N HIS A 3 4.515 5.040 -3.378 1.00 0.00 N ATOM 39 CA HIS A 3 3.302 5.870 -3.637 1.00 0.00 C ATOM 40 C HIS A 3 2.590 5.401 -4.908 1.00 0.00 C ATOM 41 O HIS A 3 3.145 5.426 -5.989 1.00 0.00 O ATOM 42 CB HIS A 3 3.831 7.293 -3.817 1.00 0.00 C ATOM 43 CG HIS A 3 3.704 8.044 -2.520 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.495 8.560 -2.080 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.626 8.374 -1.558 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.720 9.168 -0.900 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.003 9.084 -0.537 1.00 0.00 N ATOM 0 H HIS A 3 5.150 4.940 -4.169 1.00 0.00 H new ATOM 0 HA HIS A 3 2.576 5.799 -2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.874 7.267 -4.134 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.272 7.804 -4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.675 8.121 -1.589 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.957 9.663 -0.318 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.433 9.460 0.308 1.00 0.00 H new ATOM 55 N CYS A 4 1.361 4.982 -4.787 1.00 0.00 N ATOM 56 CA CYS A 4 0.607 4.521 -5.986 1.00 0.00 C ATOM 57 C CYS A 4 -0.699 5.311 -6.119 1.00 0.00 C ATOM 58 O CYS A 4 -1.569 4.967 -6.893 1.00 0.00 O ATOM 59 CB CYS A 4 0.315 3.043 -5.725 1.00 0.00 C ATOM 60 SG CYS A 4 1.866 2.112 -5.739 1.00 0.00 S ATOM 0 H CYS A 4 0.845 4.939 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 4 1.166 4.668 -6.910 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.185 2.924 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.362 2.655 -6.486 1.00 0.00 H new ATOM 65 N ASP A 5 -0.838 6.368 -5.366 1.00 0.00 N ATOM 66 CA ASP A 5 -2.087 7.183 -5.442 1.00 0.00 C ATOM 67 C ASP A 5 -1.784 8.649 -5.109 1.00 0.00 C ATOM 68 O ASP A 5 -1.468 9.439 -5.975 1.00 0.00 O ATOM 69 CB ASP A 5 -3.038 6.575 -4.398 1.00 0.00 C ATOM 70 CG ASP A 5 -2.237 6.062 -3.194 1.00 0.00 C ATOM 71 OD1 ASP A 5 -1.339 6.766 -2.760 1.00 0.00 O ATOM 72 OD2 ASP A 5 -2.534 4.973 -2.730 1.00 0.00 O ATOM 0 H ASP A 5 -0.141 6.704 -4.701 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.525 7.167 -6.440 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.760 7.324 -4.072 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.605 5.757 -4.843 1.00 0.00 H new ATOM 77 N ALA A 6 -1.875 9.017 -3.859 1.00 0.00 N ATOM 78 CA ALA A 6 -1.589 10.430 -3.475 1.00 0.00 C ATOM 79 C ALA A 6 -1.667 10.592 -1.954 1.00 0.00 C ATOM 80 O ALA A 6 -0.963 11.389 -1.367 1.00 0.00 O ATOM 81 CB ALA A 6 -2.680 11.254 -4.159 1.00 0.00 C ATOM 0 H ALA A 6 -2.135 8.401 -3.088 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.590 10.746 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.540 12.309 -3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.622 11.111 -5.238 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.658 10.930 -3.802 1.00 0.00 H new ATOM 87 N ALA A 7 -2.520 9.841 -1.311 1.00 0.00 N ATOM 88 CA ALA A 7 -2.642 9.952 0.171 1.00 0.00 C ATOM 89 C ALA A 7 -1.982 8.748 0.849 1.00 0.00 C ATOM 90 O ALA A 7 -0.901 8.845 1.395 1.00 0.00 O ATOM 91 CB ALA A 7 -4.147 9.958 0.442 1.00 0.00 C ATOM 0 H ALA A 7 -3.137 9.156 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.151 10.844 0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.323 10.037 1.515 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.605 10.808 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.587 9.033 0.070 1.00 0.00 H new ATOM 97 N THR A 8 -2.625 7.612 0.817 1.00 0.00 N ATOM 98 CA THR A 8 -2.036 6.402 1.459 1.00 0.00 C ATOM 99 C THR A 8 -0.545 6.296 1.130 1.00 0.00 C ATOM 100 O THR A 8 -0.125 6.555 0.020 1.00 0.00 O ATOM 101 CB THR A 8 -2.802 5.224 0.852 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.157 5.273 1.277 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.168 3.912 1.312 1.00 0.00 C ATOM 0 H THR A 8 -3.533 7.470 0.374 1.00 0.00 H new ATOM 0 HA THR A 8 -2.118 6.431 2.546 1.00 0.00 H new ATOM 0 HB THR A 8 -2.760 5.283 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.471 4.366 1.474 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.713 3.073 0.880 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.129 3.876 0.985 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.209 3.850 2.399 1.00 0.00 H new ATOM 111 N ILE A 9 0.258 5.915 2.085 1.00 0.00 N ATOM 112 CA ILE A 9 1.722 5.789 1.821 1.00 0.00 C ATOM 113 C ILE A 9 2.260 4.493 2.432 1.00 0.00 C ATOM 114 O ILE A 9 1.790 4.035 3.454 1.00 0.00 O ATOM 115 CB ILE A 9 2.365 7.003 2.502 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.466 8.232 2.331 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.727 7.280 1.865 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.129 9.443 2.986 1.00 0.00 C ATOM 0 H ILE A 9 -0.034 5.686 3.035 1.00 0.00 H new ATOM 0 HA ILE A 9 1.941 5.758 0.754 1.00 0.00 H new ATOM 0 HB ILE A 9 2.491 6.794 3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.295 8.426 1.272 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.491 8.049 2.783 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.186 8.143 2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.371 6.409 1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.597 7.486 0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.490 10.318 2.865 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.277 9.247 4.048 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.093 9.630 2.513 1.00 0.00 H new ATOM 130 N CYS A 10 3.245 3.903 1.816 1.00 0.00 N ATOM 131 CA CYS A 10 3.818 2.640 2.364 1.00 0.00 C ATOM 132 C CYS A 10 5.235 2.890 2.880 1.00 0.00 C ATOM 133 O CYS A 10 5.943 3.725 2.361 1.00 0.00 O ATOM 134 CB CYS A 10 3.845 1.675 1.182 1.00 0.00 C ATOM 135 SG CYS A 10 2.153 1.211 0.744 1.00 0.00 S ATOM 0 H CYS A 10 3.679 4.240 0.957 1.00 0.00 H new ATOM 0 HA CYS A 10 3.237 2.248 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.338 2.142 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.423 0.787 1.437 1.00 0.00 H new ATOM 140 N PRO A 11 5.602 2.154 3.890 1.00 0.00 N ATOM 141 CA PRO A 11 6.946 2.301 4.480 1.00 0.00 C ATOM 142 C PRO A 11 8.002 1.668 3.565 1.00 0.00 C ATOM 143 O PRO A 11 8.545 2.313 2.690 1.00 0.00 O ATOM 144 CB PRO A 11 6.849 1.543 5.799 1.00 0.00 C ATOM 145 CG PRO A 11 5.745 0.548 5.597 1.00 0.00 C ATOM 146 CD PRO A 11 4.803 1.128 4.566 1.00 0.00 C ATOM 0 HA PRO A 11 7.241 3.342 4.615 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.789 1.046 6.038 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.626 2.217 6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.145 -0.407 5.258 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.221 0.359 6.534 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.459 0.366 3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.916 1.557 5.033 1.00 0.00 H new ATOM 154 N ASP A 12 8.290 0.411 3.760 1.00 0.00 N ATOM 155 CA ASP A 12 9.305 -0.267 2.903 1.00 0.00 C ATOM 156 C ASP A 12 9.104 -1.784 2.946 1.00 0.00 C ATOM 157 O ASP A 12 8.425 -2.306 3.808 1.00 0.00 O ATOM 158 CB ASP A 12 10.654 0.108 3.513 1.00 0.00 C ATOM 159 CG ASP A 12 10.929 1.594 3.278 1.00 0.00 C ATOM 160 OD1 ASP A 12 11.282 1.941 2.164 1.00 0.00 O ATOM 161 OD2 ASP A 12 10.781 2.359 4.217 1.00 0.00 O ATOM 0 H ASP A 12 7.866 -0.178 4.477 1.00 0.00 H new ATOM 0 HA ASP A 12 9.231 0.036 1.859 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.654 -0.107 4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.446 -0.494 3.067 1.00 0.00 H new ATOM 166 N GLY A 13 9.692 -2.496 2.024 1.00 0.00 N ATOM 167 CA GLY A 13 9.538 -3.979 2.016 1.00 0.00 C ATOM 168 C GLY A 13 8.069 -4.343 1.789 1.00 0.00 C ATOM 169 O GLY A 13 7.664 -5.473 1.979 1.00 0.00 O ATOM 0 H GLY A 13 10.272 -2.116 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.156 -4.414 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.884 -4.395 2.962 1.00 0.00 H new ATOM 173 N THR A 14 7.267 -3.396 1.384 1.00 0.00 N ATOM 174 CA THR A 14 5.824 -3.693 1.144 1.00 0.00 C ATOM 175 C THR A 14 5.433 -3.309 -0.286 1.00 0.00 C ATOM 176 O THR A 14 6.188 -2.677 -0.998 1.00 0.00 O ATOM 177 CB THR A 14 5.068 -2.830 2.155 1.00 0.00 C ATOM 178 OG1 THR A 14 5.745 -1.587 2.317 1.00 0.00 O ATOM 179 CG2 THR A 14 5.001 -3.558 3.500 1.00 0.00 C ATOM 0 H THR A 14 7.547 -2.431 1.209 1.00 0.00 H new ATOM 0 HA THR A 14 5.597 -4.753 1.261 1.00 0.00 H new ATOM 0 HB THR A 14 4.056 -2.647 1.793 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.732 -1.328 3.262 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.462 -2.943 4.220 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.482 -4.508 3.374 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.012 -3.742 3.865 1.00 0.00 H new ATOM 187 N THR A 15 4.262 -3.694 -0.717 1.00 0.00 N ATOM 188 CA THR A 15 3.830 -3.357 -2.103 1.00 0.00 C ATOM 189 C THR A 15 2.436 -2.724 -2.091 1.00 0.00 C ATOM 190 O THR A 15 1.642 -2.963 -1.203 1.00 0.00 O ATOM 191 CB THR A 15 3.799 -4.697 -2.839 1.00 0.00 C ATOM 192 OG1 THR A 15 3.461 -4.481 -4.202 1.00 0.00 O ATOM 193 CG2 THR A 15 2.758 -5.610 -2.192 1.00 0.00 C ATOM 0 H THR A 15 3.587 -4.227 -0.169 1.00 0.00 H new ATOM 0 HA THR A 15 4.498 -2.639 -2.579 1.00 0.00 H new ATOM 0 HB THR A 15 4.780 -5.168 -2.779 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.443 -5.339 -4.674 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.736 -6.565 -2.716 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.019 -5.776 -1.147 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.776 -5.141 -2.251 1.00 0.00 H new ATOM 201 N CYS A 16 2.131 -1.921 -3.075 1.00 0.00 N ATOM 202 CA CYS A 16 0.787 -1.277 -3.124 1.00 0.00 C ATOM 203 C CYS A 16 -0.303 -2.342 -3.278 1.00 0.00 C ATOM 204 O CYS A 16 -0.252 -3.172 -4.163 1.00 0.00 O ATOM 205 CB CYS A 16 0.829 -0.371 -4.354 1.00 0.00 C ATOM 206 SG CYS A 16 1.843 1.085 -3.998 1.00 0.00 S ATOM 0 H CYS A 16 2.754 -1.683 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 16 0.561 -0.720 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.240 -0.914 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.181 -0.066 -4.628 1.00 0.00 H new ATOM 211 N SER A 17 -1.290 -2.324 -2.423 1.00 0.00 N ATOM 212 CA SER A 17 -2.382 -3.335 -2.522 1.00 0.00 C ATOM 213 C SER A 17 -3.739 -2.676 -2.267 1.00 0.00 C ATOM 214 O SER A 17 -3.905 -1.913 -1.336 1.00 0.00 O ATOM 215 CB SER A 17 -2.071 -4.358 -1.430 1.00 0.00 C ATOM 216 OG SER A 17 -2.891 -5.506 -1.612 1.00 0.00 O ATOM 0 H SER A 17 -1.387 -1.653 -1.661 1.00 0.00 H new ATOM 0 HA SER A 17 -2.433 -3.793 -3.510 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.019 -4.639 -1.469 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.249 -3.922 -0.447 1.00 0.00 H new ATOM 0 HG SER A 17 -3.764 -5.355 -1.192 1.00 0.00 H new ATOM 222 N LEU A 18 -4.713 -2.964 -3.086 1.00 0.00 N ATOM 223 CA LEU A 18 -6.058 -2.355 -2.889 1.00 0.00 C ATOM 224 C LEU A 18 -6.989 -3.341 -2.180 1.00 0.00 C ATOM 225 O LEU A 18 -7.035 -4.511 -2.506 1.00 0.00 O ATOM 226 CB LEU A 18 -6.570 -2.059 -4.299 1.00 0.00 C ATOM 227 CG LEU A 18 -7.204 -0.665 -4.336 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.052 -0.526 -5.601 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.093 -0.471 -3.105 1.00 0.00 C ATOM 0 H LEU A 18 -4.635 -3.595 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.016 -1.458 -2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.749 -2.115 -5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.302 -2.810 -4.596 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.418 0.090 -4.337 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.504 0.465 -5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.421 -0.662 -6.479 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.837 -1.282 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.543 0.521 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.879 -1.226 -3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.491 -0.570 -2.202 1.00 0.00 H new ATOM 241 N SER A 19 -7.731 -2.877 -1.214 1.00 0.00 N ATOM 242 CA SER A 19 -8.656 -3.784 -0.486 1.00 0.00 C ATOM 243 C SER A 19 -9.923 -4.018 -1.308 1.00 0.00 C ATOM 244 O SER A 19 -10.188 -3.310 -2.262 1.00 0.00 O ATOM 245 CB SER A 19 -8.984 -3.044 0.810 1.00 0.00 C ATOM 246 OG SER A 19 -10.313 -2.541 0.745 1.00 0.00 O ATOM 0 H SER A 19 -7.736 -1.907 -0.898 1.00 0.00 H new ATOM 0 HA SER A 19 -8.217 -4.764 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.879 -3.716 1.662 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.281 -2.225 0.962 1.00 0.00 H new ATOM 0 HG SER A 19 -10.824 -2.865 1.516 1.00 0.00 H new ATOM 252 N PRO A 20 -10.668 -5.005 -0.904 1.00 0.00 N ATOM 253 CA PRO A 20 -11.922 -5.347 -1.608 1.00 0.00 C ATOM 254 C PRO A 20 -12.962 -4.253 -1.384 1.00 0.00 C ATOM 255 O PRO A 20 -13.990 -4.215 -2.031 1.00 0.00 O ATOM 256 CB PRO A 20 -12.354 -6.661 -0.963 1.00 0.00 C ATOM 257 CG PRO A 20 -11.702 -6.659 0.385 1.00 0.00 C ATOM 258 CD PRO A 20 -10.420 -5.871 0.247 1.00 0.00 C ATOM 0 HA PRO A 20 -11.802 -5.437 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.439 -6.722 -0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.033 -7.517 -1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.356 -6.206 1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.497 -7.677 0.717 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.207 -5.292 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.564 -6.525 0.079 1.00 0.00 H new ATOM 266 N TYR A 21 -12.693 -3.352 -0.483 1.00 0.00 N ATOM 267 CA TYR A 21 -13.650 -2.243 -0.226 1.00 0.00 C ATOM 268 C TYR A 21 -13.126 -0.953 -0.861 1.00 0.00 C ATOM 269 O TYR A 21 -13.747 0.089 -0.781 1.00 0.00 O ATOM 270 CB TYR A 21 -13.709 -2.101 1.302 1.00 0.00 C ATOM 271 CG TYR A 21 -13.619 -3.464 1.952 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.521 -4.473 1.594 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.634 -3.714 2.914 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.437 -5.733 2.197 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.548 -4.973 3.517 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.450 -5.983 3.161 1.00 0.00 C ATOM 277 OH TYR A 21 -13.367 -7.226 3.755 1.00 0.00 O ATOM 0 H TYR A 21 -11.848 -3.336 0.088 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.635 -2.440 -0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.891 -1.469 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.637 -1.610 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.282 -4.279 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.940 -2.934 3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.132 -6.512 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.786 -5.166 4.257 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.628 -7.232 4.399 1.00 0.00 H new ATOM 287 N GLY A 22 -11.978 -1.013 -1.488 1.00 0.00 N ATOM 288 CA GLY A 22 -11.408 0.210 -2.121 1.00 0.00 C ATOM 289 C GLY A 22 -10.446 0.887 -1.143 1.00 0.00 C ATOM 290 O GLY A 22 -10.073 2.030 -1.315 1.00 0.00 O ATOM 0 H GLY A 22 -11.413 -1.856 -1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.884 -0.053 -3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.208 0.897 -2.396 1.00 0.00 H new ATOM 294 N VAL A 23 -10.042 0.189 -0.116 1.00 0.00 N ATOM 295 CA VAL A 23 -9.103 0.791 0.875 1.00 0.00 C ATOM 296 C VAL A 23 -7.653 0.588 0.421 1.00 0.00 C ATOM 297 O VAL A 23 -7.191 -0.526 0.266 1.00 0.00 O ATOM 298 CB VAL A 23 -9.367 0.035 2.178 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.417 0.539 3.265 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.815 0.271 2.618 1.00 0.00 C ATOM 0 H VAL A 23 -10.321 -0.772 0.080 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.253 1.865 0.988 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.202 -1.031 2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.607 -0.001 4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.386 0.373 2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.580 1.605 3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.005 -0.267 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.978 1.337 2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.494 -0.089 1.845 1.00 0.00 H new ATOM 310 N TRP A 24 -6.935 1.655 0.202 1.00 0.00 N ATOM 311 CA TRP A 24 -5.519 1.522 -0.247 1.00 0.00 C ATOM 312 C TRP A 24 -4.615 1.161 0.934 1.00 0.00 C ATOM 313 O TRP A 24 -4.624 1.812 1.959 1.00 0.00 O ATOM 314 CB TRP A 24 -5.151 2.900 -0.800 1.00 0.00 C ATOM 315 CG TRP A 24 -5.264 2.885 -2.291 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.817 3.868 -3.037 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.825 1.859 -3.226 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.745 3.508 -4.372 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.142 2.278 -4.538 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.188 0.612 -3.064 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.839 1.496 -5.650 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.881 -0.181 -4.184 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.207 0.262 -5.475 1.00 0.00 C ATOM 0 H TRP A 24 -7.267 2.613 0.314 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.396 0.734 -0.990 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.812 3.660 -0.382 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.135 3.163 -0.504 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.244 4.783 -2.654 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.095 4.082 -5.139 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.934 0.264 -2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.091 1.841 -6.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.392 -1.135 -4.050 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.970 -0.350 -6.333 1.00 0.00 H new ATOM 334 N TYR A 25 -3.829 0.129 0.794 1.00 0.00 N ATOM 335 CA TYR A 25 -2.919 -0.273 1.904 1.00 0.00 C ATOM 336 C TYR A 25 -1.690 -0.992 1.342 1.00 0.00 C ATOM 337 O TYR A 25 -1.611 -1.277 0.163 1.00 0.00 O ATOM 338 CB TYR A 25 -3.746 -1.220 2.774 1.00 0.00 C ATOM 339 CG TYR A 25 -3.926 -2.536 2.057 1.00 0.00 C ATOM 340 CD1 TYR A 25 -5.017 -2.722 1.201 1.00 0.00 C ATOM 341 CD2 TYR A 25 -3.002 -3.569 2.250 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.184 -3.942 0.536 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.169 -4.789 1.584 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.260 -4.976 0.727 1.00 0.00 C ATOM 345 OH TYR A 25 -4.425 -6.179 0.072 1.00 0.00 O ATOM 0 H TYR A 25 -3.777 -0.454 -0.042 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.555 0.583 2.471 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.248 -1.380 3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.718 -0.776 2.991 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.730 -1.924 1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.161 -3.425 2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.026 -4.086 -0.125 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.456 -5.586 1.731 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.547 -6.547 -0.163 1.00 0.00 H new ATOM 355 N CYS A 26 -0.725 -1.276 2.172 1.00 0.00 N ATOM 356 CA CYS A 26 0.504 -1.967 1.679 1.00 0.00 C ATOM 357 C CYS A 26 0.457 -3.454 2.044 1.00 0.00 C ATOM 358 O CYS A 26 0.010 -3.827 3.111 1.00 0.00 O ATOM 359 CB CYS A 26 1.671 -1.274 2.398 1.00 0.00 C ATOM 360 SG CYS A 26 1.375 0.514 2.470 1.00 0.00 S ATOM 0 H CYS A 26 -0.732 -1.061 3.169 1.00 0.00 H new ATOM 0 HA CYS A 26 0.602 -1.907 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.778 -1.675 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.605 -1.476 1.873 1.00 0.00 H new ATOM 365 N SER A 27 0.911 -4.308 1.165 1.00 0.00 N ATOM 366 CA SER A 27 0.887 -5.771 1.464 1.00 0.00 C ATOM 367 C SER A 27 2.313 -6.326 1.528 1.00 0.00 C ATOM 368 O SER A 27 3.168 -5.936 0.757 1.00 0.00 O ATOM 369 CB SER A 27 0.123 -6.398 0.300 1.00 0.00 C ATOM 370 OG SER A 27 -0.410 -7.653 0.706 1.00 0.00 O ATOM 0 H SER A 27 1.297 -4.057 0.255 1.00 0.00 H new ATOM 0 HA SER A 27 0.421 -5.987 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.681 -5.736 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.786 -6.531 -0.555 1.00 0.00 H new ATOM 0 HG SER A 27 -0.902 -8.056 -0.040 1.00 0.00 H new ATOM 376 N PRO A 28 2.517 -7.225 2.452 1.00 0.00 N ATOM 377 CA PRO A 28 3.844 -7.846 2.624 1.00 0.00 C ATOM 378 C PRO A 28 4.103 -8.873 1.517 1.00 0.00 C ATOM 379 O PRO A 28 3.290 -9.739 1.258 1.00 0.00 O ATOM 380 CB PRO A 28 3.751 -8.531 3.982 1.00 0.00 C ATOM 381 CG PRO A 28 2.286 -8.786 4.193 1.00 0.00 C ATOM 382 CD PRO A 28 1.532 -7.734 3.411 1.00 0.00 C ATOM 0 HA PRO A 28 4.660 -7.125 2.570 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.319 -9.461 3.994 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.159 -7.899 4.771 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.016 -9.786 3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.035 -8.732 5.252 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.665 -8.159 2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.163 -6.941 4.062 1.00 0.00 H new ATOM 390 N PHE A 29 5.228 -8.783 0.861 1.00 0.00 N ATOM 391 CA PHE A 29 5.536 -9.753 -0.230 1.00 0.00 C ATOM 392 C PHE A 29 6.963 -10.287 -0.076 1.00 0.00 C ATOM 393 O PHE A 29 7.820 -9.642 0.494 1.00 0.00 O ATOM 394 CB PHE A 29 5.404 -8.948 -1.523 1.00 0.00 C ATOM 395 CG PHE A 29 6.526 -7.943 -1.608 1.00 0.00 C ATOM 396 CD1 PHE A 29 7.751 -8.308 -2.179 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.343 -6.644 -1.118 1.00 0.00 C ATOM 398 CE1 PHE A 29 8.792 -7.376 -2.260 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.384 -5.712 -1.197 1.00 0.00 C ATOM 400 CZ PHE A 29 8.609 -6.078 -1.769 1.00 0.00 C ATOM 0 H PHE A 29 5.947 -8.080 1.033 1.00 0.00 H new ATOM 0 HA PHE A 29 4.870 -10.616 -0.215 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.434 -9.616 -2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.441 -8.437 -1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.893 -9.310 -2.557 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.398 -6.361 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.736 -7.658 -2.701 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.243 -4.711 -0.817 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.412 -5.359 -1.831 1.00 0.00 H new ATOM 410 N SER A 30 7.223 -11.463 -0.579 1.00 0.00 N ATOM 411 CA SER A 30 8.595 -12.038 -0.460 1.00 0.00 C ATOM 412 C SER A 30 8.995 -12.156 1.014 1.00 0.00 C ATOM 413 O SER A 30 9.531 -11.195 1.541 1.00 0.00 O ATOM 414 CB SER A 30 9.502 -11.042 -1.182 1.00 0.00 C ATOM 415 OG SER A 30 10.810 -11.589 -1.289 1.00 0.00 O ATOM 416 OXT SER A 30 8.759 -13.206 1.588 1.00 0.00 O ATOM 0 H SER A 30 6.547 -12.050 -1.067 1.00 0.00 H new ATOM 0 HA SER A 30 8.663 -13.038 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.105 -10.823 -2.173 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.533 -10.099 -0.636 1.00 0.00 H new ATOM 0 HG SER A 30 11.394 -10.953 -1.753 1.00 0.00 H new TER 422 SER A 30