USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD NoAdj-H: X 14 DSN H : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 7 SER OG : rot 180:sc= 0 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -15:sc= 0.492 USER MOD Single : X 14 DSN OG : rot -166:sc= -2.23! USER MOD Single : X 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0681) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 8.119 -12.584 -0.358 1.00 0.00 N ATOM 2 CA MET X 1 7.933 -11.780 -1.560 1.00 0.00 C ATOM 3 C MET X 1 6.471 -11.371 -1.713 1.00 0.00 C ATOM 4 O MET X 1 5.662 -12.121 -2.258 1.00 0.00 O ATOM 5 CB MET X 1 8.375 -12.573 -2.792 1.00 0.00 C ATOM 6 CG MET X 1 8.567 -11.619 -3.972 1.00 0.00 C ATOM 7 SD MET X 1 8.026 -12.429 -5.498 1.00 0.00 S ATOM 8 CE MET X 1 8.177 -10.989 -6.583 1.00 0.00 C ATOM 0 H1 MET X 1 9.120 -12.852 -0.271 1.00 0.00 H new ATOM 0 H2 MET X 1 7.835 -12.032 0.476 1.00 0.00 H new ATOM 0 H3 MET X 1 7.535 -13.442 -0.420 1.00 0.00 H new ATOM 0 HA MET X 1 8.541 -10.880 -1.469 1.00 0.00 H new ATOM 0 HB2 MET X 1 9.305 -13.101 -2.583 1.00 0.00 H new ATOM 0 HB3 MET X 1 7.628 -13.328 -3.039 1.00 0.00 H new ATOM 0 HG2 MET X 1 7.996 -10.705 -3.811 1.00 0.00 H new ATOM 0 HG3 MET X 1 9.615 -11.330 -4.053 1.00 0.00 H new ATOM 0 HE1 MET X 1 7.887 -11.265 -7.597 1.00 0.00 H new ATOM 0 HE2 MET X 1 7.525 -10.193 -6.224 1.00 0.00 H new ATOM 0 HE3 MET X 1 9.210 -10.640 -6.583 1.00 0.00 H new ATOM 18 N ALA X 2 6.142 -10.177 -1.230 1.00 0.00 N ATOM 19 CA ALA X 2 4.774 -9.681 -1.320 1.00 0.00 C ATOM 20 C ALA X 2 3.815 -10.608 -0.571 1.00 0.00 C ATOM 21 O ALA X 2 3.162 -11.456 -1.178 1.00 0.00 O ATOM 22 CB ALA X 2 4.350 -9.592 -2.783 1.00 0.00 C ATOM 0 H ALA X 2 6.797 -9.540 -0.776 1.00 0.00 H new ATOM 0 HA ALA X 2 4.737 -8.691 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.327 -9.221 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA X 2 5.015 -8.911 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA X 2 4.405 -10.581 -3.238 1.00 0.00 H new ATOM 28 N PRO X 3 3.725 -10.468 0.727 1.00 0.00 N ATOM 29 CA PRO X 3 2.835 -11.313 1.568 1.00 0.00 C ATOM 30 C PRO X 3 1.395 -10.809 1.574 1.00 0.00 C ATOM 31 O PRO X 3 0.693 -10.905 2.581 1.00 0.00 O ATOM 32 CB PRO X 3 3.468 -11.211 2.955 1.00 0.00 C ATOM 33 CG PRO X 3 4.139 -9.874 2.988 1.00 0.00 C ATOM 34 CD PRO X 3 4.461 -9.489 1.539 1.00 0.00 C ATOM 0 HA PRO X 3 2.762 -12.337 1.201 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.714 -11.292 3.738 1.00 0.00 H new ATOM 0 HB3 PRO X 3 4.185 -12.015 3.120 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.489 -9.129 3.448 1.00 0.00 H new ATOM 0 HG3 PRO X 3 5.049 -9.916 3.586 1.00 0.00 H new ATOM 0 HD2 PRO X 3 4.142 -8.470 1.319 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.532 -9.537 1.344 1.00 0.00 H new ATOM 42 N ARG X 4 0.961 -10.278 0.438 1.00 0.00 N ATOM 43 CA ARG X 4 -0.399 -9.766 0.314 1.00 0.00 C ATOM 44 C ARG X 4 -0.768 -8.918 1.530 1.00 0.00 C ATOM 45 O ARG X 4 -1.946 -8.703 1.817 1.00 0.00 O ATOM 46 CB ARG X 4 -1.381 -10.937 0.178 1.00 0.00 C ATOM 47 CG ARG X 4 -1.978 -10.952 -1.232 1.00 0.00 C ATOM 48 CD ARG X 4 -0.868 -11.192 -2.256 1.00 0.00 C ATOM 49 NE ARG X 4 -1.143 -12.402 -3.021 1.00 0.00 N ATOM 50 CZ ARG X 4 -0.248 -12.897 -3.871 1.00 0.00 C ATOM 51 NH1 ARG X 4 -0.518 -13.983 -4.541 1.00 0.00 N ATOM 52 NH2 ARG X 4 0.900 -12.297 -4.034 1.00 0.00 N ATOM 0 H ARG X 4 1.527 -10.191 -0.406 1.00 0.00 H new ATOM 0 HA ARG X 4 -0.456 -9.138 -0.575 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.868 -11.878 0.376 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.176 -10.845 0.918 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.734 -11.734 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -2.477 -10.005 -1.437 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -0.792 -10.337 -2.928 1.00 0.00 H new ATOM 0 HD3 ARG X 4 0.092 -11.284 -1.748 1.00 0.00 H new ATOM 0 HE ARG X 4 -2.038 -12.877 -2.902 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -1.415 -14.452 -4.413 1.00 0.00 H new ATOM 0 HH12 ARG X 4 0.168 -14.364 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG X 4 1.111 -11.448 -3.509 1.00 0.00 H new ATOM 0 HH22 ARG X 4 1.586 -12.677 -4.686 1.00 0.00 H new ATOM 66 N GLY X 5 0.249 -8.435 2.240 1.00 0.00 N ATOM 67 CA GLY X 5 0.022 -7.610 3.423 1.00 0.00 C ATOM 68 C GLY X 5 0.902 -6.365 3.402 1.00 0.00 C ATOM 69 O GLY X 5 0.415 -5.253 3.200 1.00 0.00 O ATOM 0 H GLY X 5 1.231 -8.599 2.019 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.027 -7.317 3.470 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.231 -8.191 4.321 1.00 0.00 H new ATOM 73 N PHE X 6 2.199 -6.559 3.616 1.00 0.00 N ATOM 74 CA PHE X 6 3.139 -5.442 3.622 1.00 0.00 C ATOM 75 C PHE X 6 2.898 -4.526 2.426 1.00 0.00 C ATOM 76 O PHE X 6 3.043 -3.308 2.529 1.00 0.00 O ATOM 77 CB PHE X 6 4.574 -5.969 3.581 1.00 0.00 C ATOM 78 CG PHE X 6 5.290 -5.583 4.854 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.152 -4.481 4.865 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.092 -6.330 6.021 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.817 -4.124 6.044 1.00 0.00 C ATOM 82 CE2 PHE X 6 5.758 -5.973 7.200 1.00 0.00 C ATOM 83 CZ PHE X 6 6.620 -4.870 7.211 1.00 0.00 C ATOM 0 H PHE X 6 2.622 -7.471 3.786 1.00 0.00 H new ATOM 0 HA PHE X 6 2.986 -4.870 4.537 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.571 -7.053 3.467 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.098 -5.559 2.718 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.304 -3.906 3.964 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.427 -7.181 6.012 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.482 -3.273 6.053 1.00 0.00 H new ATOM 0 HE2 PHE X 6 5.607 -6.549 8.101 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.133 -4.595 8.121 1.00 0.00 H new ATOM 93 N SER X 7 2.537 -5.119 1.295 1.00 0.00 N ATOM 94 CA SER X 7 2.284 -4.345 0.085 1.00 0.00 C ATOM 95 C SER X 7 0.796 -4.045 -0.064 1.00 0.00 C ATOM 96 O SER X 7 0.388 -3.317 -0.969 1.00 0.00 O ATOM 97 CB SER X 7 2.775 -5.117 -1.139 1.00 0.00 C ATOM 98 OG SER X 7 4.128 -4.769 -1.403 1.00 0.00 O ATOM 0 H SER X 7 2.413 -6.126 1.190 1.00 0.00 H new ATOM 0 HA SER X 7 2.825 -3.402 0.163 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.691 -6.190 -0.964 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.153 -4.885 -2.003 1.00 0.00 H new ATOM 0 HG SER X 7 4.446 -5.264 -2.187 1.00 0.00 H new ATOM 104 N CYS X 8 -0.010 -4.611 0.828 1.00 0.00 N ATOM 105 CA CYS X 8 -1.453 -4.396 0.782 1.00 0.00 C ATOM 106 C CYS X 8 -1.850 -3.190 1.628 1.00 0.00 C ATOM 107 O CYS X 8 -2.772 -2.453 1.280 1.00 0.00 O ATOM 108 CB CYS X 8 -2.180 -5.640 1.293 1.00 0.00 C ATOM 109 SG CYS X 8 -3.864 -5.672 0.628 1.00 0.00 S ATOM 0 H CYS X 8 0.307 -5.217 1.585 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.737 -4.204 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.641 -6.538 0.991 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.208 -5.636 2.383 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.481 -6.731 1.061 1.00 0.00 H new ATOM 115 N LEU X 9 -1.150 -2.992 2.741 1.00 0.00 N ATOM 116 CA LEU X 9 -1.446 -1.868 3.625 1.00 0.00 C ATOM 117 C LEU X 9 -0.798 -0.590 3.103 1.00 0.00 C ATOM 118 O LEU X 9 -1.144 0.512 3.531 1.00 0.00 O ATOM 119 CB LEU X 9 -0.937 -2.162 5.038 1.00 0.00 C ATOM 120 CG LEU X 9 0.590 -2.238 5.029 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.174 -0.952 5.620 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.044 -3.433 5.871 1.00 0.00 C ATOM 0 H LEU X 9 -0.382 -3.588 3.051 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.527 -1.729 3.652 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.268 -1.382 5.724 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.356 -3.102 5.398 1.00 0.00 H new ATOM 0 HG LEU X 9 0.939 -2.357 4.003 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.262 -1.009 5.612 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.851 -0.098 5.024 1.00 0.00 H new ATOM 0 HD13 LEU X 9 0.824 -0.831 6.645 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.133 -3.489 5.866 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.692 -3.311 6.895 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.631 -4.351 5.452 1.00 0.00 H new ATOM 134 N LEU X 10 0.141 -0.742 2.175 1.00 0.00 N ATOM 135 CA LEU X 10 0.828 0.409 1.602 1.00 0.00 C ATOM 136 C LEU X 10 0.067 0.933 0.389 1.00 0.00 C ATOM 137 O LEU X 10 0.301 2.051 -0.069 1.00 0.00 O ATOM 138 CB LEU X 10 2.248 0.016 1.186 1.00 0.00 C ATOM 139 CG LEU X 10 3.097 -0.284 2.428 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.462 -0.818 1.993 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.295 0.991 3.258 1.00 0.00 C ATOM 0 H LEU X 10 0.442 -1.644 1.806 1.00 0.00 H new ATOM 0 HA LEU X 10 0.876 1.195 2.356 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.216 -0.860 0.538 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.703 0.822 0.611 1.00 0.00 H new ATOM 0 HG LEU X 10 2.582 -1.028 3.036 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.067 -1.032 2.874 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.328 -1.732 1.415 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.966 -0.071 1.379 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.899 0.763 4.136 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.802 1.743 2.654 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.325 1.373 3.574 1.00 0.00 H new ATOM 153 N LEU X 11 -0.846 0.115 -0.128 1.00 0.00 N ATOM 154 CA LEU X 11 -1.638 0.506 -1.289 1.00 0.00 C ATOM 155 C LEU X 11 -2.613 1.620 -0.922 1.00 0.00 C ATOM 156 O LEU X 11 -2.831 2.550 -1.700 1.00 0.00 O ATOM 157 CB LEU X 11 -2.414 -0.701 -1.822 1.00 0.00 C ATOM 158 CG LEU X 11 -2.385 -0.698 -3.352 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.187 -1.889 -3.879 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.005 0.601 -3.872 1.00 0.00 C ATOM 0 H LEU X 11 -1.054 -0.815 0.235 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.961 0.872 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.976 -1.624 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.444 -0.668 -1.468 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.353 -0.772 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.167 -1.888 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.748 -2.816 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -4.219 -1.814 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.984 0.603 -4.962 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.037 0.675 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.436 1.452 -3.497 1.00 0.00 H new ATOM 172 N LEU X 12 -3.197 1.520 0.268 1.00 0.00 N ATOM 173 CA LEU X 12 -4.147 2.526 0.729 1.00 0.00 C ATOM 174 C LEU X 12 -3.443 3.856 0.971 1.00 0.00 C ATOM 175 O LEU X 12 -3.870 4.897 0.469 1.00 0.00 O ATOM 176 CB LEU X 12 -4.816 2.058 2.023 1.00 0.00 C ATOM 177 CG LEU X 12 -6.075 1.257 1.687 1.00 0.00 C ATOM 178 CD1 LEU X 12 -6.385 0.289 2.830 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.252 2.215 1.499 1.00 0.00 C ATOM 0 H LEU X 12 -3.031 0.759 0.926 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.905 2.664 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -4.125 1.444 2.600 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.073 2.917 2.643 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.912 0.694 0.768 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -7.282 -0.282 2.590 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -5.546 -0.394 2.966 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.548 0.852 3.749 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -8.150 1.645 1.259 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.414 2.778 2.418 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.032 2.906 0.685 1.00 0.00 H new ATOM 191 N THR X 13 -2.362 3.817 1.742 1.00 0.00 N ATOM 192 CA THR X 13 -1.605 5.027 2.045 1.00 0.00 C ATOM 193 C THR X 13 -1.265 5.780 0.763 1.00 0.00 C ATOM 194 O THR X 13 -1.024 6.987 0.787 1.00 0.00 O ATOM 195 CB THR X 13 -0.315 4.665 2.784 1.00 0.00 C ATOM 196 OG1 THR X 13 0.464 3.795 1.974 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.657 3.968 4.102 1.00 0.00 C ATOM 0 H THR X 13 -1.992 2.967 2.166 1.00 0.00 H new ATOM 0 HA THR X 13 -2.218 5.668 2.678 1.00 0.00 H new ATOM 0 HB THR X 13 0.251 5.573 2.993 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.092 3.434 1.252 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.263 3.711 4.627 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.254 4.636 4.723 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.224 3.060 3.897 1.00 0.00 H new HETATM 205 N DSN X 14 -1.247 5.061 -0.355 1.00 0.00 N HETATM 206 CA DSN X 14 -0.935 5.673 -1.641 1.00 0.00 C HETATM 207 C DSN X 14 0.516 5.403 -2.025 1.00 0.00 C HETATM 208 O DSN X 14 1.001 5.897 -3.044 1.00 0.00 O HETATM 209 CB DSN X 14 -1.862 5.118 -2.722 1.00 0.00 C HETATM 210 OG DSN X 14 -2.071 6.111 -3.717 1.00 0.00 O HETATM 0 HG DSN X 14 -2.824 5.850 -4.287 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.425 4.225 -3.169 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.814 4.821 -2.283 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.082 6.750 -1.555 1.00 0.00 H new ATOM 216 N GLU X 15 1.203 4.618 -1.203 1.00 0.00 N ATOM 217 CA GLU X 15 2.600 4.290 -1.467 1.00 0.00 C ATOM 218 C GLU X 15 2.731 3.520 -2.778 1.00 0.00 C ATOM 219 O GLU X 15 3.397 3.972 -3.709 1.00 0.00 O ATOM 220 CB GLU X 15 3.163 3.450 -0.320 1.00 0.00 C ATOM 221 CG GLU X 15 4.166 4.284 0.479 1.00 0.00 C ATOM 222 CD GLU X 15 5.419 4.530 -0.352 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.228 5.347 0.057 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.554 3.899 -1.388 1.00 0.00 O ATOM 0 H GLU X 15 0.820 4.200 -0.355 1.00 0.00 H new ATOM 0 HA GLU X 15 3.164 5.219 -1.548 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.355 3.114 0.329 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.648 2.557 -0.713 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.716 5.235 0.763 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.428 3.767 1.402 1.00 0.00 H new ATOM 231 N ILE X 16 2.092 2.356 -2.843 1.00 0.00 N ATOM 232 CA ILE X 16 2.148 1.532 -4.045 1.00 0.00 C ATOM 233 C ILE X 16 1.020 1.902 -5.003 1.00 0.00 C ATOM 234 O ILE X 16 0.150 1.084 -5.300 1.00 0.00 O ATOM 235 CB ILE X 16 2.044 0.055 -3.669 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.993 -0.234 -2.503 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.431 -0.810 -4.871 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.354 -1.720 -2.488 1.00 0.00 C ATOM 0 H ILE X 16 1.534 1.965 -2.084 1.00 0.00 H new ATOM 0 HA ILE X 16 3.101 1.711 -4.543 1.00 0.00 H new ATOM 0 HB ILE X 16 1.020 -0.177 -3.375 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.896 0.369 -2.599 1.00 0.00 H new ATOM 0 HG13 ILE X 16 2.522 0.045 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.356 -1.863 -4.600 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.758 -0.600 -5.702 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.455 -0.584 -5.168 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.030 -1.922 -1.657 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.447 -2.314 -2.371 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.843 -1.985 -3.425 1.00 0.00 H new ATOM 250 N ASP X 17 1.047 3.140 -5.484 1.00 0.00 N ATOM 251 CA ASP X 17 0.025 3.614 -6.412 1.00 0.00 C ATOM 252 C ASP X 17 0.561 3.615 -7.840 1.00 0.00 C ATOM 253 O ASP X 17 0.190 4.461 -8.655 1.00 0.00 O ATOM 254 CB ASP X 17 -0.411 5.029 -6.028 1.00 0.00 C ATOM 255 CG ASP X 17 -1.924 5.162 -6.159 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.360 5.976 -6.957 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.624 4.450 -5.459 1.00 0.00 O ATOM 0 H ASP X 17 1.760 3.830 -5.249 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.832 2.942 -6.357 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.106 5.247 -5.005 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.083 5.758 -6.670 1.00 0.00 H new ATOM 262 N LEU X 18 1.440 2.663 -8.132 1.00 0.00 N ATOM 263 CA LEU X 18 2.032 2.557 -9.460 1.00 0.00 C ATOM 264 C LEU X 18 1.388 1.435 -10.283 1.00 0.00 C ATOM 265 O LEU X 18 1.141 1.611 -11.477 1.00 0.00 O ATOM 266 CB LEU X 18 3.539 2.307 -9.348 1.00 0.00 C ATOM 267 CG LEU X 18 4.024 2.654 -7.936 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.536 2.444 -7.855 1.00 0.00 C ATOM 269 CD2 LEU X 18 3.698 4.117 -7.628 1.00 0.00 C ATOM 0 H LEU X 18 1.758 1.956 -7.469 1.00 0.00 H new ATOM 0 HA LEU X 18 1.851 3.501 -9.974 1.00 0.00 H new ATOM 0 HB2 LEU X 18 3.760 1.263 -9.571 1.00 0.00 H new ATOM 0 HB3 LEU X 18 4.072 2.910 -10.083 1.00 0.00 H new ATOM 0 HG LEU X 18 3.525 2.011 -7.212 1.00 0.00 H new ATOM 0 HD11 LEU X 18 5.884 2.690 -6.852 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.771 1.403 -8.076 1.00 0.00 H new ATOM 0 HD13 LEU X 18 6.032 3.089 -8.580 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.043 4.363 -6.624 1.00 0.00 H new ATOM 0 HD22 LEU X 18 4.198 4.761 -8.351 1.00 0.00 H new ATOM 0 HD23 LEU X 18 2.621 4.270 -7.689 1.00 0.00 H new ATOM 281 N PRO X 19 1.123 0.290 -9.693 1.00 0.00 N ATOM 282 CA PRO X 19 0.515 -0.852 -10.427 1.00 0.00 C ATOM 283 C PRO X 19 -0.993 -0.699 -10.615 1.00 0.00 C ATOM 284 O PRO X 19 -1.677 -1.646 -11.005 1.00 0.00 O ATOM 285 CB PRO X 19 0.844 -2.065 -9.556 1.00 0.00 C ATOM 286 CG PRO X 19 1.044 -1.538 -8.170 1.00 0.00 C ATOM 287 CD PRO X 19 1.369 -0.043 -8.279 1.00 0.00 C ATOM 0 HA PRO X 19 0.907 -0.933 -11.441 1.00 0.00 H new ATOM 0 HB2 PRO X 19 0.035 -2.795 -9.583 1.00 0.00 H new ATOM 0 HB3 PRO X 19 1.741 -2.570 -9.914 1.00 0.00 H new ATOM 0 HG2 PRO X 19 0.147 -1.691 -7.570 1.00 0.00 H new ATOM 0 HG3 PRO X 19 1.855 -2.070 -7.672 1.00 0.00 H new ATOM 0 HD2 PRO X 19 0.737 0.549 -7.617 1.00 0.00 H new ATOM 0 HD3 PRO X 19 2.403 0.159 -7.998 1.00 0.00 H new ATOM 295 N VAL X 20 -1.506 0.499 -10.350 1.00 0.00 N ATOM 296 CA VAL X 20 -2.931 0.755 -10.512 1.00 0.00 C ATOM 297 C VAL X 20 -3.209 1.301 -11.908 1.00 0.00 C ATOM 298 O VAL X 20 -4.180 2.028 -12.123 1.00 0.00 O ATOM 299 CB VAL X 20 -3.411 1.759 -9.463 1.00 0.00 C ATOM 300 CG1 VAL X 20 -3.507 1.070 -8.100 1.00 0.00 C ATOM 301 CG2 VAL X 20 -2.420 2.921 -9.377 1.00 0.00 C ATOM 0 H VAL X 20 -0.962 1.299 -10.026 1.00 0.00 H new ATOM 0 HA VAL X 20 -3.470 -0.183 -10.379 1.00 0.00 H new ATOM 0 HB VAL X 20 -4.392 2.138 -9.748 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -3.849 1.787 -7.353 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -4.214 0.243 -8.160 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -2.526 0.689 -7.815 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -2.762 3.637 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -1.438 2.542 -9.094 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -2.352 3.414 -10.347 1.00 0.00 H new ATOM 311 N LYS X 21 -2.347 0.943 -12.852 1.00 0.00 N ATOM 312 CA LYS X 21 -2.494 1.396 -14.229 1.00 0.00 C ATOM 313 C LYS X 21 -2.078 0.293 -15.198 1.00 0.00 C ATOM 314 O LYS X 21 -2.536 0.248 -16.339 1.00 0.00 O ATOM 315 CB LYS X 21 -1.632 2.639 -14.463 1.00 0.00 C ATOM 316 CG LYS X 21 -2.243 3.482 -15.585 1.00 0.00 C ATOM 317 CD LYS X 21 -1.339 4.684 -15.869 1.00 0.00 C ATOM 318 CE LYS X 21 -2.030 5.621 -16.862 1.00 0.00 C ATOM 319 NZ LYS X 21 -2.047 4.990 -18.213 1.00 0.00 N ATOM 0 H LYS X 21 -1.540 0.341 -12.689 1.00 0.00 H new ATOM 0 HA LYS X 21 -3.541 1.644 -14.405 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -1.566 3.226 -13.547 1.00 0.00 H new ATOM 0 HB3 LYS X 21 -0.616 2.345 -14.727 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -2.359 2.879 -16.486 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -3.238 3.821 -15.299 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -1.122 5.216 -14.943 1.00 0.00 H new ATOM 0 HD3 LYS X 21 -0.385 4.347 -16.275 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -3.048 5.829 -16.533 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -1.506 6.576 -16.902 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -2.408 5.672 -18.910 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -1.082 4.705 -18.475 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -2.663 4.152 -18.197 1.00 0.00 H new ATOM 333 N ARG X 22 -1.206 -0.596 -14.729 1.00 0.00 N ATOM 334 CA ARG X 22 -0.732 -1.699 -15.558 1.00 0.00 C ATOM 335 C ARG X 22 -1.442 -2.995 -15.175 1.00 0.00 C ATOM 336 O ARG X 22 -2.387 -2.984 -14.387 1.00 0.00 O ATOM 337 CB ARG X 22 0.779 -1.870 -15.382 1.00 0.00 C ATOM 338 CG ARG X 22 1.490 -1.539 -16.696 1.00 0.00 C ATOM 339 CD ARG X 22 1.232 -0.078 -17.063 1.00 0.00 C ATOM 340 NE ARG X 22 2.495 0.620 -17.276 1.00 0.00 N ATOM 341 CZ ARG X 22 3.222 1.054 -16.250 1.00 0.00 C ATOM 342 NH1 ARG X 22 4.350 1.673 -16.466 1.00 0.00 N ATOM 343 NH2 ARG X 22 2.806 0.861 -15.028 1.00 0.00 N ATOM 0 H ARG X 22 -0.816 -0.574 -13.787 1.00 0.00 H new ATOM 0 HA ARG X 22 -0.952 -1.471 -16.601 1.00 0.00 H new ATOM 0 HB2 ARG X 22 1.139 -1.216 -14.587 1.00 0.00 H new ATOM 0 HB3 ARG X 22 1.007 -2.893 -15.081 1.00 0.00 H new ATOM 0 HG2 ARG X 22 2.561 -1.716 -16.597 1.00 0.00 H new ATOM 0 HG3 ARG X 22 1.131 -2.193 -17.491 1.00 0.00 H new ATOM 0 HD2 ARG X 22 0.622 -0.025 -17.965 1.00 0.00 H new ATOM 0 HD3 ARG X 22 0.668 0.410 -16.268 1.00 0.00 H new ATOM 0 HE ARG X 22 2.826 0.778 -18.228 1.00 0.00 H new ATOM 0 HH11 ARG X 22 4.674 1.824 -17.421 1.00 0.00 H new ATOM 0 HH12 ARG X 22 4.908 2.006 -15.680 1.00 0.00 H new ATOM 0 HH21 ARG X 22 1.924 0.378 -14.860 1.00 0.00 H new ATOM 0 HH22 ARG X 22 3.363 1.194 -14.241 1.00 0.00 H new ATOM 357 N ARG X 23 -0.983 -4.108 -15.737 1.00 0.00 N ATOM 358 CA ARG X 23 -1.584 -5.404 -15.444 1.00 0.00 C ATOM 359 C ARG X 23 -1.083 -5.938 -14.105 1.00 0.00 C ATOM 360 O ARG X 23 -1.837 -6.547 -13.348 1.00 0.00 O ATOM 361 CB ARG X 23 -1.247 -6.402 -16.552 1.00 0.00 C ATOM 362 CG ARG X 23 -2.212 -7.587 -16.481 1.00 0.00 C ATOM 363 CD ARG X 23 -1.864 -8.597 -17.575 1.00 0.00 C ATOM 364 NE ARG X 23 -2.397 -8.154 -18.859 1.00 0.00 N ATOM 365 CZ ARG X 23 -3.667 -8.367 -19.186 1.00 0.00 C ATOM 366 NH1 ARG X 23 -4.121 -7.960 -20.341 1.00 0.00 N ATOM 367 NH2 ARG X 23 -4.461 -8.982 -18.353 1.00 0.00 N ATOM 0 H ARG X 23 -0.203 -4.139 -16.393 1.00 0.00 H new ATOM 0 HA ARG X 23 -2.665 -5.276 -15.390 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -1.319 -5.918 -17.526 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -0.219 -6.749 -16.444 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -2.151 -8.061 -15.501 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -3.238 -7.241 -16.604 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.782 -8.712 -17.643 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -2.274 -9.575 -17.321 1.00 0.00 H new ATOM 0 HE ARG X 23 -1.784 -7.672 -19.517 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -3.501 -7.479 -20.992 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -5.096 -8.124 -20.592 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -4.107 -9.299 -17.451 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -5.436 -9.145 -18.604 1.00 0.00 H new ATOM 381 N ALA X 24 0.194 -5.705 -13.821 1.00 0.00 N ATOM 382 CA ALA X 24 0.786 -6.168 -12.571 1.00 0.00 C ATOM 383 C ALA X 24 1.746 -5.123 -12.011 1.00 0.00 C ATOM 384 O ALA X 24 1.544 -3.922 -12.192 1.00 0.00 O ATOM 385 CB ALA X 24 1.536 -7.481 -12.802 1.00 0.00 C ATOM 0 H ALA X 24 0.835 -5.202 -14.434 1.00 0.00 H new ATOM 0 HA ALA X 24 -0.016 -6.330 -11.851 1.00 0.00 H new ATOM 0 HB1 ALA X 24 1.975 -7.819 -11.863 1.00 0.00 H new ATOM 0 HB2 ALA X 24 0.842 -8.236 -13.171 1.00 0.00 H new ATOM 0 HB3 ALA X 24 2.326 -7.324 -13.536 1.00 0.00 H new TER 391 ALA X 24