USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 368 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS :FLIP no HD1:sc= -3.18! C(o=-3.9!,f=-3.2!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0124 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.215 K(o=-0.22,f=-2.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : B 1 GLY N :NH3+ -107:sc= 0.118 (180deg=0) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HD1:sc= -6.99! C(o=-7!,f=-7.9!) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.00762) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -0.366 K(o=-0.37,f=-2.2!) USER MOD Single : B 23 SER OG : rot -23:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.259 14.318 2.700 1.00 0.00 N ATOM 2 CA GLY A 1 -8.052 13.890 1.287 1.00 0.00 C ATOM 3 C GLY A 1 -6.841 12.958 1.207 1.00 0.00 C ATOM 4 O GLY A 1 -6.922 11.864 0.686 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.082 14.951 2.754 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.426 13.482 3.295 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.413 14.820 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.941 13.380 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.896 14.762 0.651 1.00 0.00 H new ATOM 10 N ILE A 2 -5.719 13.383 1.723 1.00 0.00 N ATOM 11 CA ILE A 2 -4.505 12.516 1.679 1.00 0.00 C ATOM 12 C ILE A 2 -3.804 12.548 3.038 1.00 0.00 C ATOM 13 O ILE A 2 -2.862 13.287 3.246 1.00 0.00 O ATOM 14 CB ILE A 2 -3.532 13.007 0.597 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.865 14.448 0.199 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.647 12.105 -0.633 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.466 15.397 1.331 1.00 0.00 C ATOM 0 H ILE A 2 -5.590 14.290 2.172 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.813 11.497 1.443 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.516 12.973 0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.337 14.715 -0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.931 14.542 -0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.958 12.451 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.399 11.080 -0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.667 12.141 -1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.703 16.422 1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.014 15.135 2.236 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.396 15.311 1.518 1.00 0.00 H new ATOM 29 N GLY A 3 -4.252 11.743 3.962 1.00 0.00 N ATOM 30 CA GLY A 3 -3.612 11.711 5.307 1.00 0.00 C ATOM 31 C GLY A 3 -3.473 10.257 5.749 1.00 0.00 C ATOM 32 O GLY A 3 -3.943 9.858 6.796 1.00 0.00 O ATOM 0 H GLY A 3 -5.037 11.103 3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.634 12.190 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.214 12.268 6.025 1.00 0.00 H new ATOM 36 N LYS A 4 -2.829 9.471 4.941 1.00 0.00 N ATOM 37 CA LYS A 4 -2.635 8.033 5.263 1.00 0.00 C ATOM 38 C LYS A 4 -1.941 7.388 4.072 1.00 0.00 C ATOM 39 O LYS A 4 -0.950 6.695 4.208 1.00 0.00 O ATOM 40 CB LYS A 4 -3.991 7.361 5.486 1.00 0.00 C ATOM 41 CG LYS A 4 -3.771 5.965 6.068 1.00 0.00 C ATOM 42 CD LYS A 4 -5.091 5.424 6.622 1.00 0.00 C ATOM 43 CE LYS A 4 -4.859 4.843 8.017 1.00 0.00 C ATOM 44 NZ LYS A 4 -5.459 3.481 8.095 1.00 0.00 N ATOM 0 H LYS A 4 -2.421 9.768 4.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.039 7.922 6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.599 7.959 6.164 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.536 7.294 4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.387 5.296 5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.022 6.004 6.859 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.833 6.222 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.489 4.656 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.791 4.794 8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.304 5.492 8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.301 3.086 9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.481 3.541 7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.014 2.865 7.385 1.00 0.00 H new ATOM 58 N TYR A 5 -2.446 7.638 2.898 1.00 0.00 N ATOM 59 CA TYR A 5 -1.823 7.076 1.682 1.00 0.00 C ATOM 60 C TYR A 5 -0.484 7.768 1.453 1.00 0.00 C ATOM 61 O TYR A 5 0.336 7.314 0.678 1.00 0.00 O ATOM 62 CB TYR A 5 -2.751 7.310 0.498 1.00 0.00 C ATOM 63 CG TYR A 5 -4.187 7.134 0.932 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.725 5.846 1.057 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.981 8.254 1.203 1.00 0.00 C ATOM 66 CE1 TYR A 5 -6.057 5.679 1.453 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.314 8.085 1.600 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.851 6.799 1.725 1.00 0.00 C ATOM 69 OH TYR A 5 -8.165 6.634 2.115 1.00 0.00 O ATOM 0 H TYR A 5 -3.272 8.214 2.733 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.657 6.005 1.796 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.602 8.314 0.100 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.515 6.611 -0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.112 4.982 0.848 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.567 9.247 1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.472 4.686 1.549 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.928 8.948 1.810 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.574 7.512 2.265 1.00 0.00 H new ATOM 79 N LEU A 6 -0.252 8.864 2.123 1.00 0.00 N ATOM 80 CA LEU A 6 1.037 9.578 1.942 1.00 0.00 C ATOM 81 C LEU A 6 1.847 9.535 3.240 1.00 0.00 C ATOM 82 O LEU A 6 2.951 10.036 3.308 1.00 0.00 O ATOM 83 CB LEU A 6 0.747 11.033 1.567 1.00 0.00 C ATOM 84 CG LEU A 6 0.514 11.156 0.055 1.00 0.00 C ATOM 85 CD1 LEU A 6 1.855 11.379 -0.646 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.140 9.880 -0.495 1.00 0.00 C ATOM 0 H LEU A 6 -0.899 9.292 2.785 1.00 0.00 H new ATOM 0 HA LEU A 6 1.613 9.096 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.131 11.387 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.582 11.666 1.866 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.151 12.000 -0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.694 11.467 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.313 12.294 -0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.515 10.535 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.298 9.986 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.511 9.027 -0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.099 9.721 -0.001 1.00 0.00 H new ATOM 98 N HIS A 7 1.314 8.941 4.273 1.00 0.00 N ATOM 99 CA HIS A 7 2.068 8.875 5.557 1.00 0.00 C ATOM 100 C HIS A 7 1.981 7.464 6.139 1.00 0.00 C ATOM 101 O HIS A 7 2.363 7.226 7.268 1.00 0.00 O ATOM 102 CB HIS A 7 1.476 9.870 6.559 1.00 0.00 C ATOM 103 CG HIS A 7 0.942 11.071 5.828 1.00 0.00 C ATOM 104 ND1 HIS A 7 -0.337 11.466 5.527 1.00 0.00 N flip ATOM 105 CD2 HIS A 7 1.773 12.051 5.308 1.00 0.00 C flip ATOM 106 CE1 HIS A 7 -0.305 12.670 4.832 1.00 0.00 C flip ATOM 107 NE2 HIS A 7 0.991 12.979 4.727 1.00 0.00 N flip ATOM 0 H HIS A 7 0.394 8.501 4.284 1.00 0.00 H new ATOM 0 HA HIS A 7 3.111 9.126 5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.678 9.395 7.129 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.239 10.177 7.274 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.852 12.067 5.360 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -1.146 13.234 4.458 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.344 13.816 4.263 1.00 0.00 H new ATOM 115 N SER A 8 1.485 6.526 5.384 1.00 0.00 N ATOM 116 CA SER A 8 1.382 5.136 5.909 1.00 0.00 C ATOM 117 C SER A 8 1.308 4.153 4.745 1.00 0.00 C ATOM 118 O SER A 8 1.866 3.075 4.796 1.00 0.00 O ATOM 119 CB SER A 8 0.126 5.003 6.770 1.00 0.00 C ATOM 120 OG SER A 8 0.272 3.894 7.649 1.00 0.00 O ATOM 0 H SER A 8 1.148 6.659 4.431 1.00 0.00 H new ATOM 0 HA SER A 8 2.261 4.915 6.515 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.034 5.917 7.343 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.750 4.866 6.136 1.00 0.00 H new ATOM 0 HG SER A 8 -0.532 3.808 8.203 1.00 0.00 H new ATOM 126 N ALA A 9 0.628 4.508 3.693 1.00 0.00 N ATOM 127 CA ALA A 9 0.535 3.580 2.536 1.00 0.00 C ATOM 128 C ALA A 9 1.929 3.362 1.964 1.00 0.00 C ATOM 129 O ALA A 9 2.445 2.264 1.988 1.00 0.00 O ATOM 130 CB ALA A 9 -0.361 4.178 1.458 1.00 0.00 C ATOM 0 H ALA A 9 0.136 5.395 3.585 1.00 0.00 H new ATOM 0 HA ALA A 9 0.111 2.632 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.423 3.491 0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.358 4.344 1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.057 5.127 1.123 1.00 0.00 H new ATOM 136 N LYS A 10 2.530 4.406 1.448 1.00 0.00 N ATOM 137 CA LYS A 10 3.905 4.290 0.859 1.00 0.00 C ATOM 138 C LYS A 10 4.698 3.192 1.574 1.00 0.00 C ATOM 139 O LYS A 10 5.238 2.300 0.950 1.00 0.00 O ATOM 140 CB LYS A 10 4.641 5.621 1.017 1.00 0.00 C ATOM 141 CG LYS A 10 5.271 6.021 -0.319 1.00 0.00 C ATOM 142 CD LYS A 10 6.539 6.837 -0.061 1.00 0.00 C ATOM 143 CE LYS A 10 7.761 6.048 -0.533 1.00 0.00 C ATOM 144 NZ LYS A 10 8.090 6.432 -1.935 1.00 0.00 N ATOM 0 H LYS A 10 2.126 5.342 1.408 1.00 0.00 H new ATOM 0 HA LYS A 10 3.814 4.037 -0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.948 6.394 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.412 5.533 1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.511 5.131 -0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.563 6.605 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.484 7.790 -0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.628 7.064 1.001 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.611 6.249 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.561 4.978 -0.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.921 5.895 -2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.281 6.219 -2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.298 7.450 -1.976 1.00 0.00 H new ATOM 158 N LYS A 11 4.762 3.238 2.877 1.00 0.00 N ATOM 159 CA LYS A 11 5.509 2.182 3.616 1.00 0.00 C ATOM 160 C LYS A 11 5.092 0.817 3.067 1.00 0.00 C ATOM 161 O LYS A 11 5.869 0.125 2.439 1.00 0.00 O ATOM 162 CB LYS A 11 5.172 2.264 5.107 1.00 0.00 C ATOM 163 CG LYS A 11 5.330 3.709 5.586 1.00 0.00 C ATOM 164 CD LYS A 11 5.963 3.721 6.979 1.00 0.00 C ATOM 165 CE LYS A 11 7.239 4.566 6.954 1.00 0.00 C ATOM 166 NZ LYS A 11 8.168 4.094 8.019 1.00 0.00 N ATOM 0 H LYS A 11 4.332 3.957 3.459 1.00 0.00 H new ATOM 0 HA LYS A 11 6.582 2.323 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.152 1.922 5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.829 1.607 5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.953 4.268 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.358 4.202 5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.260 4.127 7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.194 2.703 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.719 4.491 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.995 5.617 7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.035 4.668 8.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.708 4.188 8.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.410 3.096 7.852 1.00 0.00 H new ATOM 180 N PHE A 12 3.862 0.434 3.283 1.00 0.00 N ATOM 181 CA PHE A 12 3.388 -0.876 2.754 1.00 0.00 C ATOM 182 C PHE A 12 3.382 -0.807 1.228 1.00 0.00 C ATOM 183 O PHE A 12 3.736 -1.751 0.549 1.00 0.00 O ATOM 184 CB PHE A 12 1.969 -1.156 3.259 1.00 0.00 C ATOM 185 CG PHE A 12 1.808 -0.588 4.648 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.453 -1.196 5.729 1.00 0.00 C ATOM 187 CD2 PHE A 12 1.017 0.549 4.854 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.309 -0.670 7.018 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.872 1.076 6.142 1.00 0.00 C ATOM 190 CZ PHE A 12 1.517 0.466 7.224 1.00 0.00 C ATOM 0 H PHE A 12 3.167 0.971 3.802 1.00 0.00 H new ATOM 0 HA PHE A 12 4.048 -1.675 3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.237 -0.710 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.780 -2.230 3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.063 -2.073 5.569 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.519 1.019 4.019 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.808 -1.140 7.853 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.263 1.953 6.301 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.404 0.872 8.218 1.00 0.00 H new ATOM 200 N GLY A 13 2.989 0.313 0.686 1.00 0.00 N ATOM 201 CA GLY A 13 2.965 0.462 -0.795 1.00 0.00 C ATOM 202 C GLY A 13 4.248 -0.122 -1.379 1.00 0.00 C ATOM 203 O GLY A 13 4.260 -0.654 -2.471 1.00 0.00 O ATOM 0 H GLY A 13 2.682 1.134 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.097 -0.050 -1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.874 1.514 -1.065 1.00 0.00 H new ATOM 207 N LYS A 14 5.332 -0.025 -0.660 1.00 0.00 N ATOM 208 CA LYS A 14 6.616 -0.573 -1.179 1.00 0.00 C ATOM 209 C LYS A 14 6.852 -1.973 -0.613 1.00 0.00 C ATOM 210 O LYS A 14 7.680 -2.717 -1.100 1.00 0.00 O ATOM 211 CB LYS A 14 7.765 0.343 -0.755 1.00 0.00 C ATOM 212 CG LYS A 14 8.164 1.243 -1.927 1.00 0.00 C ATOM 213 CD LYS A 14 9.675 1.469 -1.903 1.00 0.00 C ATOM 214 CE LYS A 14 10.135 1.993 -3.265 1.00 0.00 C ATOM 215 NZ LYS A 14 11.591 1.720 -3.433 1.00 0.00 N ATOM 0 H LYS A 14 5.384 0.409 0.262 1.00 0.00 H new ATOM 0 HA LYS A 14 6.568 -0.629 -2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.463 0.952 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.619 -0.253 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.869 0.783 -2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.642 2.197 -1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.934 2.182 -1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.189 0.537 -1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.569 1.512 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.943 3.063 -3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.906 2.075 -4.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.123 2.199 -2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.760 0.695 -3.380 1.00 0.00 H new ATOM 229 N ALA A 15 6.138 -2.340 0.414 1.00 0.00 N ATOM 230 CA ALA A 15 6.335 -3.691 1.007 1.00 0.00 C ATOM 231 C ALA A 15 5.196 -4.619 0.579 1.00 0.00 C ATOM 232 O ALA A 15 5.420 -5.731 0.153 1.00 0.00 O ATOM 233 CB ALA A 15 6.355 -3.580 2.532 1.00 0.00 C ATOM 0 H ALA A 15 5.428 -1.764 0.867 1.00 0.00 H new ATOM 0 HA ALA A 15 7.282 -4.101 0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.499 -4.569 2.967 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.172 -2.926 2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.409 -3.166 2.879 1.00 0.00 H new ATOM 239 N TRP A 16 3.975 -4.175 0.695 1.00 0.00 N ATOM 240 CA TRP A 16 2.828 -5.036 0.307 1.00 0.00 C ATOM 241 C TRP A 16 2.953 -5.436 -1.158 1.00 0.00 C ATOM 242 O TRP A 16 2.721 -6.573 -1.519 1.00 0.00 O ATOM 243 CB TRP A 16 1.512 -4.277 0.564 1.00 0.00 C ATOM 244 CG TRP A 16 1.150 -3.435 -0.617 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.148 -2.085 -0.649 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.731 -3.875 -1.929 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.772 -1.671 -1.916 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.504 -2.744 -2.743 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.541 -5.141 -2.479 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.098 -2.872 -4.072 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.133 -5.281 -3.815 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.086 -4.149 -4.612 1.00 0.00 C ATOM 0 H TRP A 16 3.724 -3.250 1.043 1.00 0.00 H new ATOM 0 HA TRP A 16 2.828 -5.946 0.907 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.711 -4.987 0.770 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.616 -3.648 1.448 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.398 -1.436 0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.702 -0.695 -2.203 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.709 -6.020 -1.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.072 -1.994 -4.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.013 -6.267 -4.231 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.396 -4.263 -5.640 1.00 0.00 H new ATOM 263 N VAL A 17 3.310 -4.521 -2.011 1.00 0.00 N ATOM 264 CA VAL A 17 3.432 -4.879 -3.443 1.00 0.00 C ATOM 265 C VAL A 17 4.429 -6.030 -3.588 1.00 0.00 C ATOM 266 O VAL A 17 4.129 -7.048 -4.175 1.00 0.00 O ATOM 267 CB VAL A 17 3.878 -3.647 -4.248 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.405 -3.576 -4.346 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.278 -3.734 -5.651 1.00 0.00 C ATOM 0 H VAL A 17 3.520 -3.550 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 17 2.468 -5.205 -3.834 1.00 0.00 H new ATOM 0 HB VAL A 17 3.530 -2.748 -3.740 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.692 -2.695 -4.920 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.831 -3.511 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.780 -4.471 -4.843 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.587 -2.866 -6.233 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.628 -4.642 -6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.190 -3.756 -5.581 1.00 0.00 H new ATOM 279 N GLY A 18 5.602 -5.890 -3.033 1.00 0.00 N ATOM 280 CA GLY A 18 6.604 -6.990 -3.126 1.00 0.00 C ATOM 281 C GLY A 18 5.995 -8.276 -2.564 1.00 0.00 C ATOM 282 O GLY A 18 6.495 -9.362 -2.783 1.00 0.00 O ATOM 0 H GLY A 18 5.909 -5.064 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.903 -7.139 -4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.504 -6.726 -2.570 1.00 0.00 H new ATOM 286 N GLU A 19 4.912 -8.159 -1.845 1.00 0.00 N ATOM 287 CA GLU A 19 4.256 -9.357 -1.269 1.00 0.00 C ATOM 288 C GLU A 19 3.217 -9.862 -2.251 1.00 0.00 C ATOM 289 O GLU A 19 3.302 -10.955 -2.776 1.00 0.00 O ATOM 290 CB GLU A 19 3.546 -8.955 0.022 1.00 0.00 C ATOM 291 CG GLU A 19 4.501 -8.152 0.895 1.00 0.00 C ATOM 292 CD GLU A 19 5.060 -9.045 2.005 1.00 0.00 C ATOM 293 OE1 GLU A 19 4.273 -9.723 2.645 1.00 0.00 O ATOM 294 OE2 GLU A 19 6.266 -9.037 2.194 1.00 0.00 O ATOM 0 H GLU A 19 4.453 -7.273 -1.632 1.00 0.00 H new ATOM 0 HA GLU A 19 4.997 -10.131 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.660 -8.363 -0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.207 -9.843 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.316 -7.755 0.290 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.981 -7.298 1.329 1.00 0.00 H new ATOM 301 N ILE A 20 2.226 -9.063 -2.489 1.00 0.00 N ATOM 302 CA ILE A 20 1.148 -9.456 -3.420 1.00 0.00 C ATOM 303 C ILE A 20 1.665 -9.444 -4.859 1.00 0.00 C ATOM 304 O ILE A 20 1.482 -10.383 -5.607 1.00 0.00 O ATOM 305 CB ILE A 20 0.013 -8.445 -3.270 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.881 -8.866 -2.115 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.816 -8.374 -4.559 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.026 -7.863 -1.958 1.00 0.00 C ATOM 0 H ILE A 20 2.116 -8.139 -2.071 1.00 0.00 H new ATOM 0 HA ILE A 20 0.799 -10.463 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 20 0.438 -7.461 -3.073 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.281 -9.864 -2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.301 -8.918 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.620 -7.649 -4.435 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.176 -8.068 -5.387 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.241 -9.355 -4.773 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.665 -8.167 -1.129 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.617 -6.873 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.612 -7.833 -2.876 1.00 0.00 H new ATOM 320 N MET A 21 2.284 -8.373 -5.256 1.00 0.00 N ATOM 321 CA MET A 21 2.785 -8.280 -6.652 1.00 0.00 C ATOM 322 C MET A 21 3.853 -9.355 -6.892 1.00 0.00 C ATOM 323 O MET A 21 4.151 -9.708 -8.016 1.00 0.00 O ATOM 324 CB MET A 21 3.355 -6.873 -6.884 1.00 0.00 C ATOM 325 CG MET A 21 4.858 -6.844 -6.596 1.00 0.00 C ATOM 326 SD MET A 21 5.774 -7.056 -8.143 1.00 0.00 S ATOM 327 CE MET A 21 6.767 -5.548 -8.024 1.00 0.00 C ATOM 0 H MET A 21 2.466 -7.556 -4.674 1.00 0.00 H new ATOM 0 HA MET A 21 1.971 -8.451 -7.356 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.171 -6.566 -7.914 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.843 -6.157 -6.241 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.131 -5.899 -6.126 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.120 -7.636 -5.895 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.420 -5.473 -8.893 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.108 -4.680 -7.989 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.372 -5.581 -7.118 1.00 0.00 H new ATOM 337 N ASN A 22 4.431 -9.875 -5.844 1.00 0.00 N ATOM 338 CA ASN A 22 5.478 -10.923 -6.009 1.00 0.00 C ATOM 339 C ASN A 22 4.927 -12.273 -5.545 1.00 0.00 C ATOM 340 O ASN A 22 5.651 -13.243 -5.429 1.00 0.00 O ATOM 341 CB ASN A 22 6.702 -10.557 -5.166 1.00 0.00 C ATOM 342 CG ASN A 22 7.956 -11.167 -5.795 1.00 0.00 C ATOM 343 OD1 ASN A 22 7.999 -11.407 -6.984 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.988 -11.429 -5.039 1.00 0.00 N ATOM 0 H ASN A 22 4.223 -9.619 -4.879 1.00 0.00 H new ATOM 0 HA ASN A 22 5.764 -10.988 -7.059 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.803 -9.473 -5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.578 -10.924 -4.147 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.830 -11.835 -5.448 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.952 -11.228 -4.040 1.00 0.00 H new ATOM 351 N SER A 23 3.652 -12.345 -5.277 1.00 0.00 N ATOM 352 CA SER A 23 3.059 -13.632 -4.819 1.00 0.00 C ATOM 353 C SER A 23 1.617 -13.738 -5.317 1.00 0.00 C ATOM 354 O SER A 23 0.737 -13.237 -4.636 1.00 0.00 O ATOM 355 CB SER A 23 3.076 -13.687 -3.292 1.00 0.00 C ATOM 356 OG SER A 23 2.630 -14.966 -2.862 1.00 0.00 O ATOM 357 OXT SER A 23 1.416 -14.322 -6.369 1.00 0.00 O ATOM 0 H SER A 23 2.996 -11.568 -5.356 1.00 0.00 H new ATOM 0 HA SER A 23 3.642 -14.461 -5.219 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.083 -13.497 -2.921 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.433 -12.908 -2.882 1.00 0.00 H new ATOM 0 HG SER A 23 2.641 -15.004 -1.883 1.00 0.00 H new TER 363 SER A 23 ATOM 364 N GLY B 1 5.356 -11.338 9.909 1.00 0.00 N ATOM 365 CA GLY B 1 4.523 -12.242 9.066 1.00 0.00 C ATOM 366 C GLY B 1 3.704 -11.410 8.080 1.00 0.00 C ATOM 367 O GLY B 1 3.782 -10.198 8.060 1.00 0.00 O ATOM 0 H1 GLY B 1 6.352 -11.412 9.618 1.00 0.00 H new ATOM 0 H2 GLY B 1 5.032 -10.357 9.790 1.00 0.00 H new ATOM 0 H3 GLY B 1 5.266 -11.614 10.908 1.00 0.00 H new ATOM 0 HA2 GLY B 1 5.160 -12.942 8.526 1.00 0.00 H new ATOM 0 HA3 GLY B 1 3.860 -12.835 9.696 1.00 0.00 H new ATOM 373 N ILE B 2 2.918 -12.052 7.259 1.00 0.00 N ATOM 374 CA ILE B 2 2.093 -11.297 6.272 1.00 0.00 C ATOM 375 C ILE B 2 0.692 -11.071 6.840 1.00 0.00 C ATOM 376 O ILE B 2 -0.223 -11.828 6.583 1.00 0.00 O ATOM 377 CB ILE B 2 1.992 -12.100 4.976 1.00 0.00 C ATOM 378 CG1 ILE B 2 3.398 -12.426 4.466 1.00 0.00 C ATOM 379 CG2 ILE B 2 1.246 -11.279 3.923 1.00 0.00 C ATOM 380 CD1 ILE B 2 3.593 -13.943 4.438 1.00 0.00 C ATOM 0 H ILE B 2 2.811 -13.066 7.229 1.00 0.00 H new ATOM 0 HA ILE B 2 2.561 -10.334 6.070 1.00 0.00 H new ATOM 0 HB ILE B 2 1.450 -13.027 5.165 1.00 0.00 H new ATOM 0 HG12 ILE B 2 3.539 -12.012 3.467 1.00 0.00 H new ATOM 0 HG13 ILE B 2 4.146 -11.965 5.111 1.00 0.00 H new ATOM 0 HG21 ILE B 2 1.174 -11.852 2.999 1.00 0.00 H new ATOM 0 HG22 ILE B 2 0.244 -11.047 4.285 1.00 0.00 H new ATOM 0 HG23 ILE B 2 1.787 -10.352 3.734 1.00 0.00 H new ATOM 0 HD11 ILE B 2 4.594 -14.174 4.075 1.00 0.00 H new ATOM 0 HD12 ILE B 2 3.470 -14.344 5.444 1.00 0.00 H new ATOM 0 HD13 ILE B 2 2.854 -14.393 3.775 1.00 0.00 H new ATOM 392 N GLY B 3 0.513 -10.027 7.604 1.00 0.00 N ATOM 393 CA GLY B 3 -0.832 -9.748 8.180 1.00 0.00 C ATOM 394 C GLY B 3 -1.075 -8.240 8.177 1.00 0.00 C ATOM 395 O GLY B 3 -1.290 -7.626 9.204 1.00 0.00 O ATOM 0 H GLY B 3 1.240 -9.356 7.853 1.00 0.00 H new ATOM 0 HA2 GLY B 3 -1.602 -10.254 7.598 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -0.894 -10.137 9.197 1.00 0.00 H new ATOM 399 N LYS B 4 -1.041 -7.650 7.020 1.00 0.00 N ATOM 400 CA LYS B 4 -1.264 -6.185 6.899 1.00 0.00 C ATOM 401 C LYS B 4 -1.043 -5.797 5.442 1.00 0.00 C ATOM 402 O LYS B 4 -1.824 -5.084 4.845 1.00 0.00 O ATOM 403 CB LYS B 4 -0.266 -5.430 7.776 1.00 0.00 C ATOM 404 CG LYS B 4 -0.694 -3.965 7.880 1.00 0.00 C ATOM 405 CD LYS B 4 -0.344 -3.423 9.269 1.00 0.00 C ATOM 406 CE LYS B 4 -1.207 -2.194 9.569 1.00 0.00 C ATOM 407 NZ LYS B 4 -1.027 -1.796 10.995 1.00 0.00 N ATOM 0 H LYS B 4 -0.865 -8.129 6.137 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.275 -5.933 7.220 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.223 -5.880 8.768 1.00 0.00 H new ATOM 0 HB3 LYS B 4 0.735 -5.499 7.351 1.00 0.00 H new ATOM 0 HG2 LYS B 4 -0.194 -3.375 7.112 1.00 0.00 H new ATOM 0 HG3 LYS B 4 -1.766 -3.876 7.704 1.00 0.00 H new ATOM 0 HD2 LYS B 4 -0.511 -4.191 10.024 1.00 0.00 H new ATOM 0 HD3 LYS B 4 0.712 -3.158 9.312 1.00 0.00 H new ATOM 0 HE2 LYS B 4 -0.927 -1.370 8.912 1.00 0.00 H new ATOM 0 HE3 LYS B 4 -2.256 -2.416 9.372 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 -1.613 -0.961 11.199 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 -1.315 -2.581 11.614 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 -0.027 -1.568 11.168 1.00 0.00 H new ATOM 421 N TYR B 5 0.021 -6.281 4.868 1.00 0.00 N ATOM 422 CA TYR B 5 0.320 -5.975 3.453 1.00 0.00 C ATOM 423 C TYR B 5 -0.595 -6.805 2.561 1.00 0.00 C ATOM 424 O TYR B 5 -0.768 -6.520 1.392 1.00 0.00 O ATOM 425 CB TYR B 5 1.781 -6.309 3.170 1.00 0.00 C ATOM 426 CG TYR B 5 2.620 -6.028 4.395 1.00 0.00 C ATOM 427 CD1 TYR B 5 3.078 -4.727 4.638 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.945 -7.062 5.280 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.861 -4.460 5.767 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.727 -6.795 6.410 1.00 0.00 C ATOM 431 CZ TYR B 5 4.186 -5.493 6.653 1.00 0.00 C ATOM 432 OH TYR B 5 4.956 -5.232 7.767 1.00 0.00 O ATOM 0 H TYR B 5 0.702 -6.883 5.330 1.00 0.00 H new ATOM 0 HA TYR B 5 0.151 -4.917 3.250 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.875 -7.357 2.887 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.142 -5.718 2.328 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.827 -3.930 3.954 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.593 -8.065 5.091 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.214 -3.457 5.954 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.977 -7.592 7.095 1.00 0.00 H new ATOM 0 HH TYR B 5 5.087 -6.059 8.275 1.00 0.00 H new ATOM 442 N LEU B 6 -1.187 -7.829 3.105 1.00 0.00 N ATOM 443 CA LEU B 6 -2.096 -8.676 2.293 1.00 0.00 C ATOM 444 C LEU B 6 -3.531 -8.520 2.792 1.00 0.00 C ATOM 445 O LEU B 6 -4.402 -9.299 2.457 1.00 0.00 O ATOM 446 CB LEU B 6 -1.658 -10.134 2.423 1.00 0.00 C ATOM 447 CG LEU B 6 -0.528 -10.441 1.433 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.135 -10.880 0.103 1.00 0.00 C ATOM 449 CD2 LEU B 6 0.344 -9.195 1.210 1.00 0.00 C ATOM 0 H LEU B 6 -1.080 -8.115 4.078 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.052 -8.369 1.248 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.322 -10.330 3.441 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.505 -10.793 2.234 1.00 0.00 H new ATOM 0 HG LEU B 6 0.096 -11.236 1.841 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -0.337 -11.100 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.740 -11.773 0.257 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.762 -10.081 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.141 -9.430 0.505 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.270 -8.389 0.808 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.780 -8.881 2.159 1.00 0.00 H new ATOM 461 N HIS B 7 -3.788 -7.522 3.589 1.00 0.00 N ATOM 462 CA HIS B 7 -5.172 -7.328 4.101 1.00 0.00 C ATOM 463 C HIS B 7 -5.508 -5.838 4.169 1.00 0.00 C ATOM 464 O HIS B 7 -6.642 -5.444 3.976 1.00 0.00 O ATOM 465 CB HIS B 7 -5.289 -7.943 5.496 1.00 0.00 C ATOM 466 CG HIS B 7 -4.523 -9.234 5.536 1.00 0.00 C ATOM 467 ND1 HIS B 7 -4.862 -10.319 4.742 1.00 0.00 N ATOM 468 CD2 HIS B 7 -3.431 -9.628 6.264 1.00 0.00 C ATOM 469 CE1 HIS B 7 -3.986 -11.305 5.009 1.00 0.00 C ATOM 470 NE2 HIS B 7 -3.091 -10.937 5.930 1.00 0.00 N ATOM 0 H HIS B 7 -3.104 -6.836 3.907 1.00 0.00 H new ATOM 0 HA HIS B 7 -5.872 -7.817 3.424 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -4.899 -7.253 6.244 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.336 -8.121 5.741 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.912 -9.016 6.987 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -4.004 -12.276 4.536 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -2.324 -11.494 6.307 1.00 0.00 H new ATOM 478 N SER B 8 -4.547 -4.998 4.444 1.00 0.00 N ATOM 479 CA SER B 8 -4.850 -3.543 4.522 1.00 0.00 C ATOM 480 C SER B 8 -4.036 -2.786 3.476 1.00 0.00 C ATOM 481 O SER B 8 -4.475 -1.785 2.942 1.00 0.00 O ATOM 482 CB SER B 8 -4.507 -3.017 5.917 1.00 0.00 C ATOM 483 OG SER B 8 -4.922 -3.965 6.892 1.00 0.00 O ATOM 0 H SER B 8 -3.575 -5.254 4.616 1.00 0.00 H new ATOM 0 HA SER B 8 -5.912 -3.391 4.330 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.434 -2.841 5.998 1.00 0.00 H new ATOM 0 HB3 SER B 8 -5.001 -2.061 6.089 1.00 0.00 H new ATOM 0 HG SER B 8 -4.702 -3.632 7.787 1.00 0.00 H new ATOM 489 N ALA B 9 -2.858 -3.247 3.172 1.00 0.00 N ATOM 490 CA ALA B 9 -2.035 -2.536 2.158 1.00 0.00 C ATOM 491 C ALA B 9 -2.771 -2.530 0.825 1.00 0.00 C ATOM 492 O ALA B 9 -3.177 -1.496 0.344 1.00 0.00 O ATOM 493 CB ALA B 9 -0.694 -3.242 1.983 1.00 0.00 C ATOM 0 H ALA B 9 -2.431 -4.080 3.578 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.863 -1.514 2.494 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -0.099 -2.713 1.238 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.161 -3.251 2.934 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.863 -4.267 1.652 1.00 0.00 H new ATOM 499 N LYS B 10 -2.927 -3.684 0.226 1.00 0.00 N ATOM 500 CA LYS B 10 -3.627 -3.773 -1.095 1.00 0.00 C ATOM 501 C LYS B 10 -4.696 -2.680 -1.222 1.00 0.00 C ATOM 502 O LYS B 10 -4.867 -2.094 -2.272 1.00 0.00 O ATOM 503 CB LYS B 10 -4.287 -5.146 -1.234 1.00 0.00 C ATOM 504 CG LYS B 10 -5.547 -5.207 -0.369 1.00 0.00 C ATOM 505 CD LYS B 10 -6.275 -6.529 -0.619 1.00 0.00 C ATOM 506 CE LYS B 10 -6.894 -6.515 -2.018 1.00 0.00 C ATOM 507 NZ LYS B 10 -8.185 -5.770 -1.982 1.00 0.00 N ATOM 0 H LYS B 10 -2.598 -4.575 0.597 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.890 -3.633 -1.885 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.542 -5.333 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -3.589 -5.927 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -5.282 -5.119 0.685 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -6.203 -4.369 -0.604 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -5.579 -7.363 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -7.051 -6.677 0.132 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -6.210 -6.045 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -7.060 -7.535 -2.364 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -8.955 -6.395 -2.294 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -8.373 -5.448 -1.011 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -8.129 -4.947 -2.615 1.00 0.00 H new ATOM 521 N LYS B 11 -5.409 -2.391 -0.167 1.00 0.00 N ATOM 522 CA LYS B 11 -6.449 -1.326 -0.254 1.00 0.00 C ATOM 523 C LYS B 11 -5.769 -0.001 -0.589 1.00 0.00 C ATOM 524 O LYS B 11 -5.999 0.584 -1.628 1.00 0.00 O ATOM 525 CB LYS B 11 -7.177 -1.198 1.086 1.00 0.00 C ATOM 526 CG LYS B 11 -7.830 -2.533 1.450 1.00 0.00 C ATOM 527 CD LYS B 11 -8.188 -2.535 2.937 1.00 0.00 C ATOM 528 CE LYS B 11 -9.633 -2.063 3.116 1.00 0.00 C ATOM 529 NZ LYS B 11 -9.650 -0.801 3.909 1.00 0.00 N ATOM 0 H LYS B 11 -5.318 -2.842 0.744 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.172 -1.583 -1.028 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.475 -0.902 1.865 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.934 -0.417 1.026 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -8.726 -2.688 0.849 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.150 -3.356 1.227 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.068 -3.537 3.349 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.510 -1.881 3.486 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -10.096 -1.900 2.143 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -10.217 -2.831 3.623 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.632 -0.481 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.224 -0.972 4.842 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -9.106 -0.069 3.408 1.00 0.00 H new ATOM 543 N PHE B 12 -4.921 0.466 0.282 1.00 0.00 N ATOM 544 CA PHE B 12 -4.207 1.742 0.017 1.00 0.00 C ATOM 545 C PHE B 12 -3.186 1.498 -1.093 1.00 0.00 C ATOM 546 O PHE B 12 -2.890 2.368 -1.888 1.00 0.00 O ATOM 547 CB PHE B 12 -3.489 2.198 1.291 1.00 0.00 C ATOM 548 CG PHE B 12 -4.305 1.793 2.499 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.681 2.049 2.526 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.689 1.158 3.584 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.442 1.672 3.639 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.450 0.781 4.698 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.826 1.037 4.725 1.00 0.00 C ATOM 0 H PHE B 12 -4.691 0.017 1.169 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.912 2.516 -0.287 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.496 1.751 1.342 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -3.351 3.279 1.277 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -6.156 2.538 1.688 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.628 0.959 3.562 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.503 1.871 3.660 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.975 0.293 5.536 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.413 0.745 5.583 1.00 0.00 H new ATOM 563 N GLY B 13 -2.653 0.307 -1.150 1.00 0.00 N ATOM 564 CA GLY B 13 -1.655 -0.026 -2.203 1.00 0.00 C ATOM 565 C GLY B 13 -2.166 0.454 -3.559 1.00 0.00 C ATOM 566 O GLY B 13 -1.410 0.919 -4.388 1.00 0.00 O ATOM 0 H GLY B 13 -2.869 -0.454 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.699 0.445 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.482 -1.102 -2.228 1.00 0.00 H new ATOM 570 N LYS B 14 -3.442 0.332 -3.799 1.00 0.00 N ATOM 571 CA LYS B 14 -3.987 0.774 -5.114 1.00 0.00 C ATOM 572 C LYS B 14 -4.441 2.229 -5.038 1.00 0.00 C ATOM 573 O LYS B 14 -4.568 2.899 -6.043 1.00 0.00 O ATOM 574 CB LYS B 14 -5.174 -0.110 -5.500 1.00 0.00 C ATOM 575 CG LYS B 14 -4.665 -1.480 -5.953 1.00 0.00 C ATOM 576 CD LYS B 14 -5.258 -1.820 -7.320 1.00 0.00 C ATOM 577 CE LYS B 14 -4.711 -3.167 -7.792 1.00 0.00 C ATOM 578 NZ LYS B 14 -5.488 -4.268 -7.158 1.00 0.00 N ATOM 0 H LYS B 14 -4.127 -0.051 -3.147 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.203 0.687 -5.866 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -5.848 -0.223 -4.651 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -5.746 0.360 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.576 -1.475 -6.009 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.943 -2.242 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.345 -1.859 -7.257 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.008 -1.041 -8.041 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.778 -3.239 -8.878 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.656 -3.255 -7.531 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.116 -5.185 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -5.402 -4.202 -6.124 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.489 -4.187 -7.428 1.00 0.00 H new ATOM 592 N ALA B 15 -4.685 2.728 -3.864 1.00 0.00 N ATOM 593 CA ALA B 15 -5.128 4.143 -3.749 1.00 0.00 C ATOM 594 C ALA B 15 -3.910 5.044 -3.549 1.00 0.00 C ATOM 595 O ALA B 15 -3.674 5.960 -4.309 1.00 0.00 O ATOM 596 CB ALA B 15 -6.069 4.288 -2.552 1.00 0.00 C ATOM 0 H ALA B 15 -4.598 2.223 -2.982 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.651 4.434 -4.660 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.394 5.325 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -6.939 3.646 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.546 3.996 -1.641 1.00 0.00 H new ATOM 602 N TRP B 16 -3.138 4.780 -2.530 1.00 0.00 N ATOM 603 CA TRP B 16 -1.933 5.603 -2.246 1.00 0.00 C ATOM 604 C TRP B 16 -1.101 5.749 -3.515 1.00 0.00 C ATOM 605 O TRP B 16 -0.669 6.830 -3.862 1.00 0.00 O ATOM 606 CB TRP B 16 -1.127 4.934 -1.119 1.00 0.00 C ATOM 607 CG TRP B 16 -0.132 3.966 -1.673 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.183 2.625 -1.543 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.064 4.256 -2.425 1.00 0.00 C ATOM 610 NE1 TRP B 16 0.909 2.071 -2.188 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.710 3.043 -2.749 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.634 5.451 -2.854 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.896 3.022 -3.481 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.831 5.442 -3.592 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.460 4.228 -3.907 1.00 0.00 C ATOM 0 H TRP B 16 -3.296 4.016 -1.873 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.223 6.602 -1.920 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.612 5.696 -0.534 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.805 4.416 -0.441 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.951 2.073 -1.021 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.097 1.070 -2.242 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.155 6.390 -2.619 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.375 2.083 -3.717 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.268 6.374 -3.918 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.377 4.225 -4.477 1.00 0.00 H new ATOM 626 N VAL B 17 -0.882 4.680 -4.220 1.00 0.00 N ATOM 627 CA VAL B 17 -0.093 4.790 -5.466 1.00 0.00 C ATOM 628 C VAL B 17 -0.779 5.813 -6.380 1.00 0.00 C ATOM 629 O VAL B 17 -0.180 6.772 -6.817 1.00 0.00 O ATOM 630 CB VAL B 17 0.015 3.404 -6.131 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.959 3.269 -7.310 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.447 3.210 -6.629 1.00 0.00 C ATOM 0 H VAL B 17 -1.213 3.743 -3.988 1.00 0.00 H new ATOM 0 HA VAL B 17 0.921 5.132 -5.260 1.00 0.00 H new ATOM 0 HB VAL B 17 -0.243 2.643 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.856 2.280 -7.756 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.981 3.403 -6.955 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.733 4.029 -8.058 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.538 2.232 -7.102 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.689 3.988 -7.353 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.136 3.271 -5.787 1.00 0.00 H new ATOM 642 N GLY B 18 -2.041 5.639 -6.646 1.00 0.00 N ATOM 643 CA GLY B 18 -2.749 6.623 -7.510 1.00 0.00 C ATOM 644 C GLY B 18 -2.559 8.030 -6.933 1.00 0.00 C ATOM 645 O GLY B 18 -2.744 9.019 -7.614 1.00 0.00 O ATOM 0 H GLY B 18 -2.611 4.864 -6.306 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.359 6.578 -8.527 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.810 6.380 -7.564 1.00 0.00 H new ATOM 649 N GLU B 19 -2.172 8.129 -5.687 1.00 0.00 N ATOM 650 CA GLU B 19 -1.951 9.466 -5.073 1.00 0.00 C ATOM 651 C GLU B 19 -0.516 9.880 -5.337 1.00 0.00 C ATOM 652 O GLU B 19 -0.238 10.824 -6.049 1.00 0.00 O ATOM 653 CB GLU B 19 -2.149 9.380 -3.553 1.00 0.00 C ATOM 654 CG GLU B 19 -3.428 8.615 -3.212 1.00 0.00 C ATOM 655 CD GLU B 19 -4.517 8.893 -4.254 1.00 0.00 C ATOM 656 OE1 GLU B 19 -4.683 10.047 -4.613 1.00 0.00 O ATOM 657 OE2 GLU B 19 -5.164 7.948 -4.671 1.00 0.00 O ATOM 0 H GLU B 19 -2.000 7.336 -5.069 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.654 10.183 -5.497 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -1.292 8.884 -3.098 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.197 10.384 -3.131 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -3.219 7.546 -3.173 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -3.780 8.908 -2.223 1.00 0.00 H new ATOM 664 N ILE B 20 0.396 9.167 -4.754 1.00 0.00 N ATOM 665 CA ILE B 20 1.826 9.483 -4.936 1.00 0.00 C ATOM 666 C ILE B 20 2.253 9.120 -6.357 1.00 0.00 C ATOM 667 O ILE B 20 2.876 9.897 -7.053 1.00 0.00 O ATOM 668 CB ILE B 20 2.611 8.648 -3.933 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.518 9.301 -2.558 1.00 0.00 C ATOM 670 CG2 ILE B 20 4.080 8.545 -4.355 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.134 8.376 -1.507 1.00 0.00 C ATOM 0 H ILE B 20 0.206 8.367 -4.150 1.00 0.00 H new ATOM 0 HA ILE B 20 2.011 10.546 -4.778 1.00 0.00 H new ATOM 0 HB ILE B 20 2.189 7.644 -3.897 1.00 0.00 H new ATOM 0 HG12 ILE B 20 3.038 10.259 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.476 9.505 -2.311 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.626 7.945 -3.627 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.145 8.074 -5.336 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.516 9.543 -4.403 1.00 0.00 H new ATOM 0 HD11 ILE B 20 3.066 8.845 -0.525 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.595 7.429 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.181 8.194 -1.751 1.00 0.00 H new ATOM 683 N MET B 21 1.926 7.938 -6.782 1.00 0.00 N ATOM 684 CA MET B 21 2.308 7.498 -8.147 1.00 0.00 C ATOM 685 C MET B 21 1.791 8.505 -9.179 1.00 0.00 C ATOM 686 O MET B 21 2.265 8.560 -10.297 1.00 0.00 O ATOM 687 CB MET B 21 1.705 6.120 -8.412 1.00 0.00 C ATOM 688 CG MET B 21 2.748 5.235 -9.081 1.00 0.00 C ATOM 689 SD MET B 21 1.924 3.877 -9.951 1.00 0.00 S ATOM 690 CE MET B 21 1.956 4.610 -11.604 1.00 0.00 C ATOM 0 H MET B 21 1.405 7.250 -6.237 1.00 0.00 H new ATOM 0 HA MET B 21 3.394 7.441 -8.227 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.375 5.669 -7.476 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.826 6.212 -9.050 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.342 5.822 -9.782 1.00 0.00 H new ATOM 0 HG3 MET B 21 3.436 4.838 -8.334 1.00 0.00 H new ATOM 0 HE1 MET B 21 1.489 3.927 -12.314 1.00 0.00 H new ATOM 0 HE2 MET B 21 1.410 5.553 -11.594 1.00 0.00 H new ATOM 0 HE3 MET B 21 2.989 4.792 -11.901 1.00 0.00 H new ATOM 700 N ASN B 22 0.830 9.310 -8.814 1.00 0.00 N ATOM 701 CA ASN B 22 0.299 10.314 -9.778 1.00 0.00 C ATOM 702 C ASN B 22 0.866 11.692 -9.433 1.00 0.00 C ATOM 703 O ASN B 22 0.914 12.581 -10.260 1.00 0.00 O ATOM 704 CB ASN B 22 -1.228 10.357 -9.693 1.00 0.00 C ATOM 705 CG ASN B 22 -1.801 10.728 -11.062 1.00 0.00 C ATOM 706 OD1 ASN B 22 -1.220 10.413 -12.082 1.00 0.00 O ATOM 707 ND2 ASN B 22 -2.923 11.391 -11.130 1.00 0.00 N ATOM 0 H ASN B 22 0.391 9.316 -7.893 1.00 0.00 H new ATOM 0 HA ASN B 22 0.594 10.036 -10.790 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -1.613 9.388 -9.375 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -1.542 11.085 -8.945 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -3.311 11.644 -12.038 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -3.411 11.656 -10.275 1.00 0.00 H new ATOM 714 N SER B 23 1.297 11.875 -8.214 1.00 0.00 N ATOM 715 CA SER B 23 1.862 13.192 -7.811 1.00 0.00 C ATOM 716 C SER B 23 3.388 13.134 -7.889 1.00 0.00 C ATOM 717 O SER B 23 4.002 14.189 -7.910 1.00 0.00 O ATOM 718 CB SER B 23 1.437 13.512 -6.378 1.00 0.00 C ATOM 719 OG SER B 23 1.891 14.813 -6.031 1.00 0.00 O ATOM 720 OXT SER B 23 3.918 12.036 -7.927 1.00 0.00 O ATOM 0 H SER B 23 1.282 11.167 -7.480 1.00 0.00 H new ATOM 0 HA SER B 23 1.492 13.968 -8.481 1.00 0.00 H new ATOM 0 HB2 SER B 23 0.352 13.457 -6.288 1.00 0.00 H new ATOM 0 HB3 SER B 23 1.852 12.775 -5.691 1.00 0.00 H new ATOM 0 HG SER B 23 2.655 15.054 -6.595 1.00 0.00 H new TER 726 SER B 23