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 Single : A 1 VAL N :NH3+ -114:sc= -1.97! (180deg=-2.69!) USER MOD Single : A 3 HIS : no HE2:sc= -5.29! C(o=-5.3!,f=-5!) USER MOD Single : A 8 THR OG1 : rot 150:sc= 0.103 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -26:sc= -0.232! USER MOD Single : A 19 SER OG : rot 125:sc= 0.922 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc=-0.00284 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0185 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.155 5.908 1.284 1.00 0.00 N ATOM 2 CA VAL A 1 7.797 5.325 1.514 1.00 0.00 C ATOM 3 C VAL A 1 7.036 5.213 0.193 1.00 0.00 C ATOM 4 O VAL A 1 6.759 6.200 -0.461 1.00 0.00 O ATOM 5 CB VAL A 1 7.088 6.307 2.449 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.851 6.397 3.771 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.040 7.690 1.793 1.00 0.00 C ATOM 0 H1 VAL A 1 9.880 5.194 1.499 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.243 6.202 0.290 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.288 6.733 1.903 1.00 0.00 H new ATOM 0 HA VAL A 1 7.853 4.323 1.939 1.00 0.00 H new ATOM 0 HB VAL A 1 6.073 5.958 2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.345 7.097 4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.886 5.413 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.866 6.746 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.535 8.391 2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.055 8.038 1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.495 7.627 0.851 1.00 0.00 H new ATOM 19 N ILE A 2 6.682 4.022 -0.201 1.00 0.00 N ATOM 20 CA ILE A 2 5.925 3.855 -1.472 1.00 0.00 C ATOM 21 C ILE A 2 4.723 4.804 -1.487 1.00 0.00 C ATOM 22 O ILE A 2 4.267 5.257 -0.456 1.00 0.00 O ATOM 23 CB ILE A 2 5.463 2.399 -1.466 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.644 1.490 -1.818 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.349 2.208 -2.497 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.101 1.780 -3.250 1.00 0.00 C ATOM 0 H ILE A 2 6.884 3.158 0.302 1.00 0.00 H new ATOM 0 HA ILE A 2 6.526 4.085 -2.352 1.00 0.00 H new ATOM 0 HB ILE A 2 5.086 2.143 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.466 1.657 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.353 0.444 -1.722 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.021 1.168 -2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.508 2.855 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.723 2.464 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.942 1.133 -3.502 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.279 1.591 -3.940 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.409 2.823 -3.330 1.00 0.00 H new ATOM 38 N HIS A 3 4.212 5.118 -2.644 1.00 0.00 N ATOM 39 CA HIS A 3 3.048 6.049 -2.710 1.00 0.00 C ATOM 40 C HIS A 3 2.008 5.538 -3.709 1.00 0.00 C ATOM 41 O HIS A 3 0.831 5.491 -3.418 1.00 0.00 O ATOM 42 CB HIS A 3 3.635 7.379 -3.183 1.00 0.00 C ATOM 43 CG HIS A 3 3.701 8.337 -2.025 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.634 9.151 -1.678 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.698 8.622 -1.127 1.00 0.00 C ATOM 46 CE1 HIS A 3 3.012 9.880 -0.610 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.263 9.595 -0.235 1.00 0.00 N ATOM 0 H HIS A 3 4.547 4.773 -3.544 1.00 0.00 H new ATOM 0 HA HIS A 3 2.541 6.141 -1.749 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.631 7.223 -3.597 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.021 7.797 -3.980 1.00 0.00 H new ATOM 0 HD1 HIS A 3 1.728 9.191 -2.146 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.674 8.160 -1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.382 10.606 -0.117 1.00 0.00 H new ATOM 55 N CYS A 4 2.432 5.163 -4.888 1.00 0.00 N ATOM 56 CA CYS A 4 1.464 4.663 -5.912 1.00 0.00 C ATOM 57 C CYS A 4 0.415 5.739 -6.215 1.00 0.00 C ATOM 58 O CYS A 4 0.477 6.412 -7.225 1.00 0.00 O ATOM 59 CB CYS A 4 0.808 3.435 -5.277 1.00 0.00 C ATOM 60 SG CYS A 4 2.079 2.197 -4.910 1.00 0.00 S ATOM 0 H CYS A 4 3.407 5.181 -5.187 1.00 0.00 H new ATOM 0 HA CYS A 4 1.951 4.418 -6.856 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.287 3.719 -4.363 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.062 3.017 -5.953 1.00 0.00 H new ATOM 65 N ASP A 5 -0.542 5.912 -5.344 1.00 0.00 N ATOM 66 CA ASP A 5 -1.584 6.952 -5.579 1.00 0.00 C ATOM 67 C ASP A 5 -1.033 8.337 -5.221 1.00 0.00 C ATOM 68 O ASP A 5 0.081 8.678 -5.568 1.00 0.00 O ATOM 69 CB ASP A 5 -2.735 6.573 -4.646 1.00 0.00 C ATOM 70 CG ASP A 5 -4.063 7.015 -5.265 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.239 8.208 -5.450 1.00 0.00 O ATOM 72 OD2 ASP A 5 -4.881 6.154 -5.541 1.00 0.00 O ATOM 0 H ASP A 5 -0.647 5.379 -4.481 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.902 6.996 -6.621 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.741 5.496 -4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.600 7.047 -3.674 1.00 0.00 H new ATOM 77 N ALA A 6 -1.800 9.138 -4.529 1.00 0.00 N ATOM 78 CA ALA A 6 -1.309 10.496 -4.154 1.00 0.00 C ATOM 79 C ALA A 6 -1.565 10.764 -2.666 1.00 0.00 C ATOM 80 O ALA A 6 -1.384 11.865 -2.186 1.00 0.00 O ATOM 81 CB ALA A 6 -2.121 11.461 -5.017 1.00 0.00 C ATOM 0 H ALA A 6 -2.741 8.912 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.236 10.605 -4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.819 12.486 -4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.943 11.245 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.182 11.342 -4.797 1.00 0.00 H new ATOM 87 N ALA A 7 -1.988 9.768 -1.935 1.00 0.00 N ATOM 88 CA ALA A 7 -2.255 9.975 -0.481 1.00 0.00 C ATOM 89 C ALA A 7 -1.774 8.767 0.330 1.00 0.00 C ATOM 90 O ALA A 7 -0.680 8.759 0.858 1.00 0.00 O ATOM 91 CB ALA A 7 -3.774 10.117 -0.375 1.00 0.00 C ATOM 0 H ALA A 7 -2.160 8.823 -2.279 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.732 10.847 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.053 10.273 0.667 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.102 10.969 -0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.251 9.210 -0.747 1.00 0.00 H new ATOM 97 N THR A 8 -2.588 7.752 0.439 1.00 0.00 N ATOM 98 CA THR A 8 -2.185 6.548 1.223 1.00 0.00 C ATOM 99 C THR A 8 -0.717 6.201 0.957 1.00 0.00 C ATOM 100 O THR A 8 -0.382 5.601 -0.045 1.00 0.00 O ATOM 101 CB THR A 8 -3.100 5.430 0.724 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.434 5.912 0.642 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.042 4.250 1.695 1.00 0.00 C ATOM 0 H THR A 8 -3.516 7.704 0.019 1.00 0.00 H new ATOM 0 HA THR A 8 -2.279 6.706 2.297 1.00 0.00 H new ATOM 0 HB THR A 8 -2.770 5.104 -0.262 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.909 5.441 -0.075 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.695 3.453 1.339 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.019 3.880 1.757 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.371 4.575 2.682 1.00 0.00 H new ATOM 111 N ILE A 9 0.159 6.575 1.849 1.00 0.00 N ATOM 112 CA ILE A 9 1.606 6.266 1.650 1.00 0.00 C ATOM 113 C ILE A 9 1.944 4.903 2.258 1.00 0.00 C ATOM 114 O ILE A 9 1.151 4.315 2.968 1.00 0.00 O ATOM 115 CB ILE A 9 2.354 7.379 2.389 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.688 8.728 2.092 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.808 7.417 1.919 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.526 9.854 2.698 1.00 0.00 C ATOM 0 H ILE A 9 -0.063 7.081 2.707 1.00 0.00 H new ATOM 0 HA ILE A 9 1.877 6.221 0.595 1.00 0.00 H new ATOM 0 HB ILE A 9 2.323 7.185 3.461 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.593 8.870 1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.680 8.747 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.340 8.209 2.445 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.284 6.459 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.839 7.610 0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.053 10.813 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.598 9.714 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.525 9.839 2.263 1.00 0.00 H new ATOM 130 N CYS A 10 3.115 4.395 1.987 1.00 0.00 N ATOM 131 CA CYS A 10 3.500 3.068 2.553 1.00 0.00 C ATOM 132 C CYS A 10 4.986 3.056 2.922 1.00 0.00 C ATOM 133 O CYS A 10 5.746 3.891 2.471 1.00 0.00 O ATOM 134 CB CYS A 10 3.223 2.068 1.434 1.00 0.00 C ATOM 135 SG CYS A 10 1.508 1.504 1.537 1.00 0.00 S ATOM 0 H CYS A 10 3.821 4.839 1.400 1.00 0.00 H new ATOM 0 HA CYS A 10 2.946 2.833 3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.407 2.531 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.901 1.219 1.515 1.00 0.00 H new ATOM 140 N PRO A 11 5.349 2.100 3.735 1.00 0.00 N ATOM 141 CA PRO A 11 6.751 1.969 4.171 1.00 0.00 C ATOM 142 C PRO A 11 7.587 1.281 3.087 1.00 0.00 C ATOM 143 O PRO A 11 7.215 1.247 1.931 1.00 0.00 O ATOM 144 CB PRO A 11 6.661 1.096 5.414 1.00 0.00 C ATOM 145 CG PRO A 11 5.394 0.302 5.253 1.00 0.00 C ATOM 146 CD PRO A 11 4.485 1.071 4.315 1.00 0.00 C ATOM 0 HA PRO A 11 7.229 2.930 4.363 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.528 0.440 5.497 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.632 1.703 6.319 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.611 -0.687 4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.910 0.154 6.218 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.068 0.422 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.644 1.513 4.850 1.00 0.00 H new ATOM 154 N ASP A 12 8.713 0.729 3.452 1.00 0.00 N ATOM 155 CA ASP A 12 9.569 0.042 2.443 1.00 0.00 C ATOM 156 C ASP A 12 9.497 -1.476 2.631 1.00 0.00 C ATOM 157 O ASP A 12 9.305 -1.968 3.725 1.00 0.00 O ATOM 158 CB ASP A 12 10.984 0.546 2.719 1.00 0.00 C ATOM 159 CG ASP A 12 10.973 2.073 2.820 1.00 0.00 C ATOM 160 OD1 ASP A 12 9.947 2.659 2.518 1.00 0.00 O ATOM 161 OD2 ASP A 12 11.990 2.630 3.198 1.00 0.00 O ATOM 0 H ASP A 12 9.077 0.724 4.405 1.00 0.00 H new ATOM 0 HA ASP A 12 9.251 0.251 1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.361 0.113 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.656 0.229 1.922 1.00 0.00 H new ATOM 166 N GLY A 13 9.653 -2.222 1.571 1.00 0.00 N ATOM 167 CA GLY A 13 9.596 -3.707 1.690 1.00 0.00 C ATOM 168 C GLY A 13 8.143 -4.173 1.593 1.00 0.00 C ATOM 169 O GLY A 13 7.767 -5.186 2.151 1.00 0.00 O ATOM 0 H GLY A 13 9.817 -1.868 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.190 -4.168 0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.027 -4.023 2.640 1.00 0.00 H new ATOM 173 N THR A 14 7.322 -3.445 0.888 1.00 0.00 N ATOM 174 CA THR A 14 5.894 -3.851 0.755 1.00 0.00 C ATOM 175 C THR A 14 5.373 -3.512 -0.645 1.00 0.00 C ATOM 176 O THR A 14 6.029 -2.838 -1.415 1.00 0.00 O ATOM 177 CB THR A 14 5.151 -3.035 1.814 1.00 0.00 C ATOM 178 OG1 THR A 14 5.792 -1.776 1.977 1.00 0.00 O ATOM 179 CG2 THR A 14 5.164 -3.793 3.144 1.00 0.00 C ATOM 0 H THR A 14 7.577 -2.587 0.399 1.00 0.00 H new ATOM 0 HA THR A 14 5.756 -4.923 0.893 1.00 0.00 H new ATOM 0 HB THR A 14 4.120 -2.879 1.497 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.316 -1.252 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.635 -3.212 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.672 -4.758 3.018 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.194 -3.950 3.463 1.00 0.00 H new ATOM 187 N THR A 15 4.199 -3.975 -0.982 1.00 0.00 N ATOM 188 CA THR A 15 3.641 -3.678 -2.334 1.00 0.00 C ATOM 189 C THR A 15 2.253 -3.043 -2.210 1.00 0.00 C ATOM 190 O THR A 15 1.466 -3.404 -1.355 1.00 0.00 O ATOM 191 CB THR A 15 3.550 -5.038 -3.031 1.00 0.00 C ATOM 192 OG1 THR A 15 3.068 -4.857 -4.355 1.00 0.00 O ATOM 193 CG2 THR A 15 2.595 -5.949 -2.258 1.00 0.00 C ATOM 0 H THR A 15 3.603 -4.545 -0.381 1.00 0.00 H new ATOM 0 HA THR A 15 4.260 -2.974 -2.890 1.00 0.00 H new ATOM 0 HB THR A 15 4.538 -5.497 -3.062 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.011 -5.726 -4.804 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.532 -6.916 -2.756 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.966 -6.087 -1.242 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.605 -5.493 -2.224 1.00 0.00 H new ATOM 201 N CYS A 16 1.947 -2.098 -3.060 1.00 0.00 N ATOM 202 CA CYS A 16 0.611 -1.438 -2.995 1.00 0.00 C ATOM 203 C CYS A 16 -0.495 -2.445 -3.325 1.00 0.00 C ATOM 204 O CYS A 16 -0.340 -3.297 -4.176 1.00 0.00 O ATOM 205 CB CYS A 16 0.662 -0.336 -4.056 1.00 0.00 C ATOM 206 SG CYS A 16 1.341 1.177 -3.330 1.00 0.00 S ATOM 0 H CYS A 16 2.565 -1.755 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 16 0.395 -1.042 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.277 -0.655 -4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.338 -0.147 -4.446 1.00 0.00 H new ATOM 211 N SER A 17 -1.612 -2.350 -2.657 1.00 0.00 N ATOM 212 CA SER A 17 -2.729 -3.299 -2.931 1.00 0.00 C ATOM 213 C SER A 17 -4.055 -2.702 -2.451 1.00 0.00 C ATOM 214 O SER A 17 -4.168 -2.231 -1.336 1.00 0.00 O ATOM 215 CB SER A 17 -2.387 -4.555 -2.131 1.00 0.00 C ATOM 216 OG SER A 17 -1.048 -4.943 -2.414 1.00 0.00 O ATOM 0 H SER A 17 -1.800 -1.656 -1.933 1.00 0.00 H new ATOM 0 HA SER A 17 -2.841 -3.512 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.505 -4.364 -1.064 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.073 -5.362 -2.388 1.00 0.00 H new ATOM 0 HG SER A 17 -0.794 -4.618 -3.303 1.00 0.00 H new ATOM 222 N LEU A 18 -5.057 -2.713 -3.285 1.00 0.00 N ATOM 223 CA LEU A 18 -6.371 -2.142 -2.876 1.00 0.00 C ATOM 224 C LEU A 18 -7.285 -3.241 -2.331 1.00 0.00 C ATOM 225 O LEU A 18 -7.374 -4.319 -2.884 1.00 0.00 O ATOM 226 CB LEU A 18 -6.959 -1.547 -4.157 1.00 0.00 C ATOM 227 CG LEU A 18 -7.563 -0.171 -3.857 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.519 0.219 -4.983 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.334 -0.220 -2.534 1.00 0.00 C ATOM 0 H LEU A 18 -5.023 -3.092 -4.231 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.267 -1.397 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.183 -1.456 -4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.724 -2.211 -4.560 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.762 0.564 -3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.950 1.198 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.974 0.259 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.316 -0.521 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.761 0.761 -2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.134 -0.957 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.656 -0.499 -1.728 1.00 0.00 H new ATOM 241 N SER A 19 -7.968 -2.975 -1.252 1.00 0.00 N ATOM 242 CA SER A 19 -8.877 -4.001 -0.675 1.00 0.00 C ATOM 243 C SER A 19 -10.199 -4.034 -1.449 1.00 0.00 C ATOM 244 O SER A 19 -10.473 -3.162 -2.253 1.00 0.00 O ATOM 245 CB SER A 19 -9.104 -3.553 0.771 1.00 0.00 C ATOM 246 OG SER A 19 -10.329 -2.833 0.863 1.00 0.00 O ATOM 0 H SER A 19 -7.935 -2.090 -0.746 1.00 0.00 H new ATOM 0 HA SER A 19 -8.459 -5.006 -0.729 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.130 -4.420 1.431 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.276 -2.926 1.102 1.00 0.00 H new ATOM 0 HG SER A 19 -10.901 -3.245 1.544 1.00 0.00 H new ATOM 252 N PRO A 20 -10.979 -5.034 -1.166 1.00 0.00 N ATOM 253 CA PRO A 20 -12.285 -5.192 -1.838 1.00 0.00 C ATOM 254 C PRO A 20 -13.252 -4.103 -1.374 1.00 0.00 C ATOM 255 O PRO A 20 -14.341 -3.959 -1.897 1.00 0.00 O ATOM 256 CB PRO A 20 -12.756 -6.573 -1.397 1.00 0.00 C ATOM 257 CG PRO A 20 -12.037 -6.833 -0.109 1.00 0.00 C ATOM 258 CD PRO A 20 -10.724 -6.091 -0.187 1.00 0.00 C ATOM 0 HA PRO A 20 -12.225 -5.102 -2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.837 -6.596 -1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.515 -7.330 -2.144 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.627 -6.487 0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.870 -7.901 0.032 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.439 -5.679 0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.913 -6.745 -0.507 1.00 0.00 H new ATOM 266 N TYR A 21 -12.857 -3.325 -0.405 1.00 0.00 N ATOM 267 CA TYR A 21 -13.744 -2.232 0.086 1.00 0.00 C ATOM 268 C TYR A 21 -13.219 -0.876 -0.396 1.00 0.00 C ATOM 269 O TYR A 21 -13.818 0.153 -0.153 1.00 0.00 O ATOM 270 CB TYR A 21 -13.678 -2.307 1.617 1.00 0.00 C ATOM 271 CG TYR A 21 -13.598 -3.748 2.065 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.561 -4.672 1.641 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.560 -4.157 2.909 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.485 -6.005 2.063 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.484 -5.487 3.331 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.446 -6.412 2.909 1.00 0.00 C ATOM 277 OH TYR A 21 -13.370 -7.727 3.327 1.00 0.00 O ATOM 0 H TYR A 21 -11.957 -3.399 0.069 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.764 -2.339 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.809 -1.757 1.978 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.558 -1.832 2.050 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.362 -4.357 0.989 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.817 -3.444 3.235 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.227 -6.719 1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.683 -5.801 3.983 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.589 -7.841 3.908 1.00 0.00 H new ATOM 287 N GLY A 22 -12.100 -0.865 -1.075 1.00 0.00 N ATOM 288 CA GLY A 22 -11.541 0.430 -1.564 1.00 0.00 C ATOM 289 C GLY A 22 -10.488 0.946 -0.577 1.00 0.00 C ATOM 290 O GLY A 22 -10.076 2.088 -0.636 1.00 0.00 O ATOM 0 H GLY A 22 -11.552 -1.693 -1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.094 0.295 -2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.340 1.163 -1.674 1.00 0.00 H new ATOM 294 N VAL A 23 -10.046 0.115 0.327 1.00 0.00 N ATOM 295 CA VAL A 23 -9.017 0.556 1.311 1.00 0.00 C ATOM 296 C VAL A 23 -7.616 0.398 0.711 1.00 0.00 C ATOM 297 O VAL A 23 -7.162 -0.698 0.449 1.00 0.00 O ATOM 298 CB VAL A 23 -9.194 -0.382 2.508 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.042 -0.179 3.494 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.522 -0.079 3.205 1.00 0.00 C ATOM 0 H VAL A 23 -10.354 -0.852 0.427 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.129 1.604 1.591 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.195 -1.415 2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.170 -0.848 4.345 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.096 -0.399 2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.038 0.854 3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.647 -0.748 4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.524 0.954 3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.343 -0.228 2.504 1.00 0.00 H new ATOM 310 N TRP A 24 -6.933 1.487 0.486 1.00 0.00 N ATOM 311 CA TRP A 24 -5.564 1.402 -0.103 1.00 0.00 C ATOM 312 C TRP A 24 -4.552 0.971 0.963 1.00 0.00 C ATOM 313 O TRP A 24 -4.328 1.665 1.935 1.00 0.00 O ATOM 314 CB TRP A 24 -5.257 2.819 -0.587 1.00 0.00 C ATOM 315 CG TRP A 24 -5.372 2.875 -2.077 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.933 3.889 -2.775 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.927 1.897 -3.061 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.859 3.595 -4.126 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.246 2.378 -4.352 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.280 0.650 -2.959 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.939 1.651 -5.500 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.969 -0.086 -4.116 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.298 0.415 -5.385 1.00 0.00 C ATOM 0 H TRP A 24 -7.262 2.432 0.684 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.506 0.670 -0.909 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.949 3.528 -0.132 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.253 3.110 -0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.367 4.781 -2.349 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.214 4.203 -4.864 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.021 0.257 -1.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.195 2.041 -6.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.474 -1.042 -4.028 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.056 -0.154 -6.271 1.00 0.00 H new ATOM 334 N TYR A 25 -3.935 -0.165 0.785 1.00 0.00 N ATOM 335 CA TYR A 25 -2.934 -0.633 1.788 1.00 0.00 C ATOM 336 C TYR A 25 -1.775 -1.344 1.087 1.00 0.00 C ATOM 337 O TYR A 25 -1.783 -1.532 -0.112 1.00 0.00 O ATOM 338 CB TYR A 25 -3.702 -1.605 2.697 1.00 0.00 C ATOM 339 CG TYR A 25 -3.770 -2.972 2.052 1.00 0.00 C ATOM 340 CD1 TYR A 25 -2.734 -3.893 2.251 1.00 0.00 C ATOM 341 CD2 TYR A 25 -4.871 -3.319 1.259 1.00 0.00 C ATOM 342 CE1 TYR A 25 -2.797 -5.160 1.658 1.00 0.00 C ATOM 343 CE2 TYR A 25 -4.935 -4.586 0.666 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.898 -5.506 0.866 1.00 0.00 C ATOM 345 OH TYR A 25 -3.962 -6.754 0.281 1.00 0.00 O ATOM 0 H TYR A 25 -4.079 -0.789 -0.009 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.500 0.191 2.354 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.209 -1.675 3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.709 -1.228 2.878 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.885 -3.626 2.863 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.671 -2.610 1.105 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.997 -5.869 1.812 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.784 -4.854 0.054 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.792 -6.832 -0.234 1.00 0.00 H new ATOM 355 N CYS A 26 -0.781 -1.742 1.827 1.00 0.00 N ATOM 356 CA CYS A 26 0.376 -2.443 1.202 1.00 0.00 C ATOM 357 C CYS A 26 0.599 -3.799 1.876 1.00 0.00 C ATOM 358 O CYS A 26 0.504 -3.928 3.081 1.00 0.00 O ATOM 359 CB CYS A 26 1.569 -1.517 1.436 1.00 0.00 C ATOM 360 SG CYS A 26 1.450 -0.101 0.316 1.00 0.00 S ATOM 0 H CYS A 26 -0.718 -1.613 2.837 1.00 0.00 H new ATOM 0 HA CYS A 26 0.219 -2.642 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.583 -1.177 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.501 -2.055 1.264 1.00 0.00 H new ATOM 365 N SER A 27 0.877 -4.816 1.106 1.00 0.00 N ATOM 366 CA SER A 27 1.085 -6.168 1.705 1.00 0.00 C ATOM 367 C SER A 27 2.564 -6.561 1.654 1.00 0.00 C ATOM 368 O SER A 27 3.290 -6.151 0.768 1.00 0.00 O ATOM 369 CB SER A 27 0.252 -7.115 0.842 1.00 0.00 C ATOM 370 OG SER A 27 0.877 -8.392 0.804 1.00 0.00 O ATOM 0 H SER A 27 0.969 -4.771 0.091 1.00 0.00 H new ATOM 0 HA SER A 27 0.789 -6.198 2.754 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.756 -7.203 1.248 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.155 -6.715 -0.167 1.00 0.00 H new ATOM 0 HG SER A 27 0.343 -9.001 0.252 1.00 0.00 H new ATOM 376 N PRO A 28 2.956 -7.353 2.614 1.00 0.00 N ATOM 377 CA PRO A 28 4.354 -7.822 2.694 1.00 0.00 C ATOM 378 C PRO A 28 4.601 -8.942 1.677 1.00 0.00 C ATOM 379 O PRO A 28 3.957 -9.973 1.705 1.00 0.00 O ATOM 380 CB PRO A 28 4.476 -8.353 4.117 1.00 0.00 C ATOM 381 CG PRO A 28 3.078 -8.726 4.520 1.00 0.00 C ATOM 382 CD PRO A 28 2.130 -7.871 3.707 1.00 0.00 C ATOM 0 HA PRO A 28 5.079 -7.039 2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.141 -9.215 4.160 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.890 -7.598 4.785 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.895 -9.784 4.335 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.928 -8.558 5.586 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.292 -8.456 3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.710 -7.063 4.306 1.00 0.00 H new ATOM 390 N PHE A 29 5.530 -8.750 0.780 1.00 0.00 N ATOM 391 CA PHE A 29 5.819 -9.806 -0.235 1.00 0.00 C ATOM 392 C PHE A 29 7.205 -10.411 0.007 1.00 0.00 C ATOM 393 O PHE A 29 8.020 -9.853 0.715 1.00 0.00 O ATOM 394 CB PHE A 29 5.781 -9.080 -1.580 1.00 0.00 C ATOM 395 CG PHE A 29 6.952 -8.130 -1.670 1.00 0.00 C ATOM 396 CD1 PHE A 29 8.193 -8.591 -2.125 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.795 -6.791 -1.295 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.278 -7.711 -2.206 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.881 -5.911 -1.375 1.00 0.00 C ATOM 400 CZ PHE A 29 9.122 -6.371 -1.831 1.00 0.00 C ATOM 0 H PHE A 29 6.102 -7.908 0.705 1.00 0.00 H new ATOM 0 HA PHE A 29 5.103 -10.627 -0.191 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.820 -9.801 -2.396 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.845 -8.532 -1.684 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.313 -9.625 -2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.837 -6.437 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.236 -8.065 -2.558 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.761 -4.878 -1.085 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.960 -5.692 -1.894 1.00 0.00 H new ATOM 410 N SER A 30 7.479 -11.546 -0.576 1.00 0.00 N ATOM 411 CA SER A 30 8.813 -12.183 -0.381 1.00 0.00 C ATOM 412 C SER A 30 9.120 -12.326 1.113 1.00 0.00 C ATOM 413 O SER A 30 8.564 -13.220 1.729 1.00 0.00 O ATOM 414 CB SER A 30 9.805 -11.227 -1.041 1.00 0.00 C ATOM 415 OG SER A 30 9.805 -11.445 -2.447 1.00 0.00 O ATOM 416 OXT SER A 30 9.905 -11.539 1.615 1.00 0.00 O ATOM 0 H SER A 30 6.837 -12.060 -1.179 1.00 0.00 H new ATOM 0 HA SER A 30 8.860 -13.184 -0.811 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.533 -10.194 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.805 -11.386 -0.637 1.00 0.00 H new ATOM 0 HG SER A 30 10.439 -10.832 -2.873 1.00 0.00 H new TER 422 SER A 30