USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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 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 -74:sc= -1.78! USER MOD Single : X 13 THR OG1 : rot 180:sc= 0.724 USER MOD Single : X 14 DSN OG : rot -173:sc= -0.774 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 9.388 -9.605 4.662 1.00 0.00 N ATOM 2 CA MET X 1 9.203 -9.979 3.265 1.00 0.00 C ATOM 3 C MET X 1 8.036 -10.950 3.121 1.00 0.00 C ATOM 4 O MET X 1 8.228 -12.167 3.088 1.00 0.00 O ATOM 5 CB MET X 1 10.478 -10.628 2.724 1.00 0.00 C ATOM 6 CG MET X 1 10.405 -10.707 1.198 1.00 0.00 C ATOM 7 SD MET X 1 11.729 -11.776 0.583 1.00 0.00 S ATOM 8 CE MET X 1 10.824 -13.340 0.684 1.00 0.00 C ATOM 0 H1 MET X 1 10.187 -8.944 4.741 1.00 0.00 H new ATOM 0 H2 MET X 1 8.524 -9.148 5.017 1.00 0.00 H new ATOM 0 H3 MET X 1 9.586 -10.456 5.226 1.00 0.00 H new ATOM 0 HA MET X 1 8.984 -9.077 2.693 1.00 0.00 H new ATOM 0 HB2 MET X 1 11.350 -10.049 3.027 1.00 0.00 H new ATOM 0 HB3 MET X 1 10.597 -11.626 3.145 1.00 0.00 H new ATOM 0 HG2 MET X 1 9.435 -11.098 0.890 1.00 0.00 H new ATOM 0 HG3 MET X 1 10.499 -9.710 0.767 1.00 0.00 H new ATOM 0 HE1 MET X 1 11.465 -14.154 0.345 1.00 0.00 H new ATOM 0 HE2 MET X 1 10.524 -13.521 1.716 1.00 0.00 H new ATOM 0 HE3 MET X 1 9.938 -13.289 0.052 1.00 0.00 H new ATOM 18 N ALA X 2 6.827 -10.407 3.036 1.00 0.00 N ATOM 19 CA ALA X 2 5.635 -11.236 2.895 1.00 0.00 C ATOM 20 C ALA X 2 4.458 -10.413 2.376 1.00 0.00 C ATOM 21 O ALA X 2 3.793 -9.736 3.158 1.00 0.00 O ATOM 22 CB ALA X 2 5.241 -11.825 4.244 1.00 0.00 C ATOM 0 H ALA X 2 6.646 -9.403 3.062 1.00 0.00 H new ATOM 0 HA ALA X 2 5.869 -12.031 2.187 1.00 0.00 H new ATOM 0 HB1 ALA X 2 4.350 -12.442 4.126 1.00 0.00 H new ATOM 0 HB2 ALA X 2 6.058 -12.437 4.626 1.00 0.00 H new ATOM 0 HB3 ALA X 2 5.033 -11.018 4.947 1.00 0.00 H new ATOM 28 N PRO X 3 4.171 -10.457 1.096 1.00 0.00 N ATOM 29 CA PRO X 3 3.025 -9.700 0.517 1.00 0.00 C ATOM 30 C PRO X 3 1.709 -10.037 1.214 1.00 0.00 C ATOM 31 O PRO X 3 1.673 -10.317 2.411 1.00 0.00 O ATOM 32 CB PRO X 3 2.986 -10.139 -0.951 1.00 0.00 C ATOM 33 CG PRO X 3 4.347 -10.672 -1.250 1.00 0.00 C ATOM 34 CD PRO X 3 4.901 -11.214 0.065 1.00 0.00 C ATOM 0 HA PRO X 3 3.151 -8.624 0.637 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.223 -10.901 -1.112 1.00 0.00 H new ATOM 0 HB3 PRO X 3 2.742 -9.301 -1.604 1.00 0.00 H new ATOM 0 HG2 PRO X 3 4.298 -11.458 -2.003 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.991 -9.888 -1.648 1.00 0.00 H new ATOM 0 HD2 PRO X 3 4.729 -12.286 0.159 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.977 -11.056 0.140 1.00 0.00 H new ATOM 42 N ARG X 4 0.630 -10.010 0.452 1.00 0.00 N ATOM 43 CA ARG X 4 -0.689 -10.311 0.992 1.00 0.00 C ATOM 44 C ARG X 4 -0.942 -9.508 2.264 1.00 0.00 C ATOM 45 O ARG X 4 -1.865 -9.799 3.023 1.00 0.00 O ATOM 46 CB ARG X 4 -0.800 -11.807 1.299 1.00 0.00 C ATOM 47 CG ARG X 4 -1.252 -12.554 0.043 1.00 0.00 C ATOM 48 CD ARG X 4 -0.903 -14.037 0.178 1.00 0.00 C ATOM 49 NE ARG X 4 0.353 -14.323 -0.506 1.00 0.00 N ATOM 50 CZ ARG X 4 0.416 -14.375 -1.833 1.00 0.00 C ATOM 51 NH1 ARG X 4 1.551 -14.633 -2.423 1.00 0.00 N ATOM 52 NH2 ARG X 4 -0.658 -14.168 -2.546 1.00 0.00 N ATOM 0 H ARG X 4 0.638 -9.783 -0.542 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.437 -10.037 0.248 1.00 0.00 H new ATOM 0 HB2 ARG X 4 0.162 -12.192 1.637 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.511 -11.971 2.108 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.326 -12.434 -0.098 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -0.766 -12.134 -0.838 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -0.821 -14.304 1.232 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -1.702 -14.646 -0.244 1.00 0.00 H new ATOM 0 HE ARG X 4 1.197 -14.486 0.043 1.00 0.00 H new ATOM 0 HH11 ARG X 4 2.390 -14.795 -1.866 1.00 0.00 H new ATOM 0 HH12 ARG X 4 1.599 -14.673 -3.441 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -1.545 -13.966 -2.085 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -0.610 -14.208 -3.564 1.00 0.00 H new ATOM 66 N GLY X 5 -0.112 -8.495 2.487 1.00 0.00 N ATOM 67 CA GLY X 5 -0.250 -7.651 3.668 1.00 0.00 C ATOM 68 C GLY X 5 0.677 -6.443 3.582 1.00 0.00 C ATOM 69 O GLY X 5 0.221 -5.306 3.459 1.00 0.00 O ATOM 0 H GLY X 5 0.659 -8.239 1.870 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.283 -7.316 3.763 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.019 -8.229 4.563 1.00 0.00 H new ATOM 73 N PHE X 6 1.979 -6.699 3.649 1.00 0.00 N ATOM 74 CA PHE X 6 2.963 -5.624 3.576 1.00 0.00 C ATOM 75 C PHE X 6 2.676 -4.716 2.386 1.00 0.00 C ATOM 76 O PHE X 6 2.441 -3.518 2.549 1.00 0.00 O ATOM 77 CB PHE X 6 4.369 -6.212 3.445 1.00 0.00 C ATOM 78 CG PHE X 6 5.228 -5.724 4.587 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.204 -4.745 4.359 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.050 -6.249 5.872 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.001 -4.293 5.418 1.00 0.00 C ATOM 82 CE2 PHE X 6 5.847 -5.796 6.930 1.00 0.00 C ATOM 83 CZ PHE X 6 6.822 -4.818 6.703 1.00 0.00 C ATOM 0 H PHE X 6 2.376 -7.633 3.753 1.00 0.00 H new ATOM 0 HA PHE X 6 2.900 -5.035 4.491 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.321 -7.301 3.452 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.810 -5.918 2.493 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.342 -4.339 3.368 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.298 -7.004 6.047 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.754 -3.539 5.243 1.00 0.00 H new ATOM 0 HE2 PHE X 6 5.709 -6.201 7.922 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.436 -4.468 7.520 1.00 0.00 H new ATOM 93 N SER X 7 2.693 -5.294 1.190 1.00 0.00 N ATOM 94 CA SER X 7 2.432 -4.525 -0.021 1.00 0.00 C ATOM 95 C SER X 7 0.938 -4.259 -0.172 1.00 0.00 C ATOM 96 O SER X 7 0.479 -3.822 -1.228 1.00 0.00 O ATOM 97 CB SER X 7 2.942 -5.290 -1.243 1.00 0.00 C ATOM 98 OG SER X 7 4.272 -4.880 -1.532 1.00 0.00 O ATOM 0 H SER X 7 2.883 -6.284 1.033 1.00 0.00 H new ATOM 0 HA SER X 7 2.954 -3.571 0.055 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.913 -6.363 -1.053 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.296 -5.101 -2.101 1.00 0.00 H new ATOM 0 HG SER X 7 4.603 -5.370 -2.314 1.00 0.00 H new ATOM 104 N CYS X 8 0.185 -4.527 0.890 1.00 0.00 N ATOM 105 CA CYS X 8 -1.257 -4.314 0.868 1.00 0.00 C ATOM 106 C CYS X 8 -1.626 -3.047 1.632 1.00 0.00 C ATOM 107 O CYS X 8 -2.471 -2.269 1.191 1.00 0.00 O ATOM 108 CB CYS X 8 -1.972 -5.515 1.492 1.00 0.00 C ATOM 109 SG CYS X 8 -2.632 -5.048 3.112 1.00 0.00 S ATOM 0 H CYS X 8 0.547 -4.890 1.772 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.572 -4.202 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.780 -5.850 0.841 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.280 -6.350 1.596 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.658 -4.961 3.969 1.00 0.00 H new ATOM 115 N LEU X 9 -0.989 -2.847 2.781 1.00 0.00 N ATOM 116 CA LEU X 9 -1.263 -1.670 3.598 1.00 0.00 C ATOM 117 C LEU X 9 -0.613 -0.431 2.989 1.00 0.00 C ATOM 118 O LEU X 9 -0.956 0.697 3.342 1.00 0.00 O ATOM 119 CB LEU X 9 -0.735 -1.883 5.020 1.00 0.00 C ATOM 120 CG LEU X 9 0.787 -2.024 4.984 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.430 -0.748 5.532 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.207 -3.215 5.846 1.00 0.00 C ATOM 0 H LEU X 9 -0.286 -3.478 3.165 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.342 -1.519 3.633 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.018 -1.043 5.654 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.183 -2.776 5.456 1.00 0.00 H new ATOM 0 HG LEU X 9 1.114 -2.184 3.956 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.515 -0.848 5.507 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.129 0.103 4.920 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.104 -0.589 6.560 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.292 -3.317 5.822 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.881 -3.054 6.873 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.748 -4.125 5.458 1.00 0.00 H new ATOM 134 N LEU X 10 0.324 -0.648 2.069 1.00 0.00 N ATOM 135 CA LEU X 10 1.007 0.462 1.417 1.00 0.00 C ATOM 136 C LEU X 10 0.171 0.991 0.257 1.00 0.00 C ATOM 137 O LEU X 10 0.374 2.112 -0.209 1.00 0.00 O ATOM 138 CB LEU X 10 2.373 0.004 0.893 1.00 0.00 C ATOM 139 CG LEU X 10 3.267 -0.421 2.063 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.577 -0.993 1.520 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.574 0.786 2.958 1.00 0.00 C ATOM 0 H LEU X 10 0.624 -1.573 1.762 1.00 0.00 H new ATOM 0 HA LEU X 10 1.148 1.258 2.148 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.246 -0.828 0.201 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.848 0.812 0.336 1.00 0.00 H new ATOM 0 HG LEU X 10 2.747 -1.178 2.650 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.214 -1.296 2.351 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.364 -1.858 0.892 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.088 -0.233 0.929 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.210 0.473 3.786 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.088 1.550 2.375 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.643 1.194 3.350 1.00 0.00 H new ATOM 153 N LEU X 11 -0.772 0.174 -0.206 1.00 0.00 N ATOM 154 CA LEU X 11 -1.635 0.568 -1.313 1.00 0.00 C ATOM 155 C LEU X 11 -2.686 1.570 -0.844 1.00 0.00 C ATOM 156 O LEU X 11 -3.009 2.522 -1.554 1.00 0.00 O ATOM 157 CB LEU X 11 -2.328 -0.663 -1.899 1.00 0.00 C ATOM 158 CG LEU X 11 -2.854 -0.336 -3.298 1.00 0.00 C ATOM 159 CD1 LEU X 11 -1.878 -0.868 -4.348 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.221 -0.995 -3.493 1.00 0.00 C ATOM 0 H LEU X 11 -0.956 -0.758 0.166 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.018 1.037 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.629 -1.498 -1.948 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.150 -0.973 -1.253 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.950 0.744 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.253 -0.635 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -0.903 -0.401 -4.209 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.781 -1.948 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.598 -0.763 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.123 -2.075 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.917 -0.617 -2.745 1.00 0.00 H new ATOM 172 N LEU X 12 -3.217 1.350 0.354 1.00 0.00 N ATOM 173 CA LEU X 12 -4.230 2.241 0.905 1.00 0.00 C ATOM 174 C LEU X 12 -3.669 3.650 1.072 1.00 0.00 C ATOM 175 O LEU X 12 -4.222 4.615 0.546 1.00 0.00 O ATOM 176 CB LEU X 12 -4.712 1.716 2.259 1.00 0.00 C ATOM 177 CG LEU X 12 -5.101 0.243 2.128 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.589 -0.279 3.481 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.220 0.100 1.094 1.00 0.00 C ATOM 0 H LEU X 12 -2.965 0.568 0.958 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.071 2.276 0.212 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.926 1.830 3.006 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.566 2.299 2.604 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.233 -0.333 1.807 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.866 -1.329 3.387 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.793 -0.178 4.219 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.456 0.298 3.802 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.497 -0.950 1.001 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.087 0.677 1.414 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -5.874 0.471 0.129 1.00 0.00 H new ATOM 191 N THR X 13 -2.567 3.758 1.807 1.00 0.00 N ATOM 192 CA THR X 13 -1.939 5.054 2.034 1.00 0.00 C ATOM 193 C THR X 13 -1.737 5.788 0.713 1.00 0.00 C ATOM 194 O THR X 13 -2.113 6.953 0.576 1.00 0.00 O ATOM 195 CB THR X 13 -0.588 4.865 2.728 1.00 0.00 C ATOM 196 OG1 THR X 13 0.254 4.065 1.910 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.796 4.177 4.078 1.00 0.00 C ATOM 0 H THR X 13 -2.094 2.971 2.252 1.00 0.00 H new ATOM 0 HA THR X 13 -2.594 5.649 2.671 1.00 0.00 H new ATOM 0 HB THR X 13 -0.122 5.837 2.888 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.120 3.944 2.352 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.167 4.043 4.570 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.442 4.793 4.704 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.262 3.204 3.923 1.00 0.00 H new HETATM 205 N DSN X 14 -1.143 5.097 -0.256 1.00 0.00 N HETATM 206 CA DSN X 14 -0.894 5.687 -1.568 1.00 0.00 C HETATM 207 C DSN X 14 0.546 5.437 -2.001 1.00 0.00 C HETATM 208 O DSN X 14 0.986 5.926 -3.042 1.00 0.00 O HETATM 209 CB DSN X 14 -1.853 5.089 -2.598 1.00 0.00 C HETATM 210 OG DSN X 14 -2.122 6.057 -3.604 1.00 0.00 O HETATM 0 HG DSN X 14 -2.823 5.722 -4.201 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.416 4.196 -3.044 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.780 4.783 -2.114 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.059 6.762 -1.502 1.00 0.00 H new HETATM 0 H DSN X 14 -0.395 4.603 0.231 1.00 0.00 H new ATOM 216 N GLU X 15 1.278 4.677 -1.191 1.00 0.00 N ATOM 217 CA GLU X 15 2.670 4.372 -1.494 1.00 0.00 C ATOM 218 C GLU X 15 2.796 3.691 -2.854 1.00 0.00 C ATOM 219 O GLU X 15 3.327 4.270 -3.801 1.00 0.00 O ATOM 220 CB GLU X 15 3.250 3.461 -0.411 1.00 0.00 C ATOM 221 CG GLU X 15 4.285 4.235 0.408 1.00 0.00 C ATOM 222 CD GLU X 15 5.512 4.533 -0.448 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.496 4.174 -1.614 1.00 0.00 O ATOM 224 OE2 GLU X 15 6.448 5.114 0.074 1.00 0.00 O ATOM 0 H GLU X 15 0.932 4.264 -0.325 1.00 0.00 H new ATOM 0 HA GLU X 15 3.226 5.309 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.454 3.099 0.239 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.712 2.586 -0.867 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.850 5.166 0.772 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.575 3.655 1.284 1.00 0.00 H new ATOM 231 N ILE X 16 2.312 2.456 -2.944 1.00 0.00 N ATOM 232 CA ILE X 16 2.386 1.707 -4.193 1.00 0.00 C ATOM 233 C ILE X 16 1.173 1.993 -5.071 1.00 0.00 C ATOM 234 O ILE X 16 0.350 1.111 -5.318 1.00 0.00 O ATOM 235 CB ILE X 16 2.465 0.211 -3.899 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.530 -0.039 -2.833 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.837 -0.547 -5.176 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.619 -1.537 -2.547 1.00 0.00 C ATOM 0 H ILE X 16 1.868 1.956 -2.174 1.00 0.00 H new ATOM 0 HA ILE X 16 3.283 2.021 -4.727 1.00 0.00 H new ATOM 0 HB ILE X 16 1.497 -0.139 -3.541 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.496 0.336 -3.173 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.281 0.503 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.893 -1.614 -4.962 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.079 -0.369 -5.939 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.805 -0.198 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.379 -1.718 -1.786 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.654 -1.897 -2.189 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.888 -2.067 -3.461 1.00 0.00 H new ATOM 250 N ASP X 17 1.071 3.229 -5.541 1.00 0.00 N ATOM 251 CA ASP X 17 -0.044 3.626 -6.394 1.00 0.00 C ATOM 252 C ASP X 17 0.370 3.615 -7.863 1.00 0.00 C ATOM 253 O ASP X 17 -0.381 3.166 -8.728 1.00 0.00 O ATOM 254 CB ASP X 17 -0.522 5.027 -6.011 1.00 0.00 C ATOM 255 CG ASP X 17 -1.991 5.201 -6.387 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.493 4.377 -7.133 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.591 6.156 -5.924 1.00 0.00 O ATOM 0 H ASP X 17 1.743 3.972 -5.348 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.855 2.912 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.392 5.184 -4.940 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.083 5.778 -6.519 1.00 0.00 H new ATOM 262 N LEU X 18 1.569 4.118 -8.135 1.00 0.00 N ATOM 263 CA LEU X 18 2.079 4.169 -9.500 1.00 0.00 C ATOM 264 C LEU X 18 3.021 2.998 -9.781 1.00 0.00 C ATOM 265 O LEU X 18 2.977 2.411 -10.863 1.00 0.00 O ATOM 266 CB LEU X 18 2.821 5.489 -9.765 1.00 0.00 C ATOM 267 CG LEU X 18 2.428 6.553 -8.732 1.00 0.00 C ATOM 268 CD1 LEU X 18 3.298 7.792 -8.936 1.00 0.00 C ATOM 269 CD2 LEU X 18 0.955 6.931 -8.920 1.00 0.00 C ATOM 0 H LEU X 18 2.204 4.495 -7.431 1.00 0.00 H new ATOM 0 HA LEU X 18 1.219 4.103 -10.166 1.00 0.00 H new ATOM 0 HB2 LEU X 18 3.897 5.320 -9.728 1.00 0.00 H new ATOM 0 HB3 LEU X 18 2.589 5.847 -10.768 1.00 0.00 H new ATOM 0 HG LEU X 18 2.575 6.159 -7.726 1.00 0.00 H new ATOM 0 HD11 LEU X 18 3.024 8.553 -8.205 1.00 0.00 H new ATOM 0 HD12 LEU X 18 4.347 7.525 -8.807 1.00 0.00 H new ATOM 0 HD13 LEU X 18 3.144 8.183 -9.942 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.677 7.687 -8.186 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.807 7.329 -9.924 1.00 0.00 H new ATOM 0 HD23 LEU X 18 0.332 6.047 -8.784 1.00 0.00 H new ATOM 281 N PRO X 19 3.870 2.647 -8.845 1.00 0.00 N ATOM 282 CA PRO X 19 4.826 1.528 -9.029 1.00 0.00 C ATOM 283 C PRO X 19 4.148 0.169 -8.873 1.00 0.00 C ATOM 284 O PRO X 19 4.814 -0.855 -8.720 1.00 0.00 O ATOM 285 CB PRO X 19 5.890 1.744 -7.949 1.00 0.00 C ATOM 286 CG PRO X 19 5.350 2.761 -6.989 1.00 0.00 C ATOM 287 CD PRO X 19 4.008 3.270 -7.522 1.00 0.00 C ATOM 0 HA PRO X 19 5.250 1.522 -10.033 1.00 0.00 H new ATOM 0 HB2 PRO X 19 6.111 0.809 -7.434 1.00 0.00 H new ATOM 0 HB3 PRO X 19 6.823 2.092 -8.393 1.00 0.00 H new ATOM 0 HG2 PRO X 19 5.222 2.318 -6.001 1.00 0.00 H new ATOM 0 HG3 PRO X 19 6.052 3.588 -6.879 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.187 2.986 -6.863 1.00 0.00 H new ATOM 0 HD3 PRO X 19 3.998 4.358 -7.594 1.00 0.00 H new ATOM 295 N VAL X 20 2.821 0.172 -8.923 1.00 0.00 N ATOM 296 CA VAL X 20 2.057 -1.064 -8.797 1.00 0.00 C ATOM 297 C VAL X 20 1.870 -1.702 -10.169 1.00 0.00 C ATOM 298 O VAL X 20 0.895 -2.413 -10.410 1.00 0.00 O ATOM 299 CB VAL X 20 0.689 -0.774 -8.173 1.00 0.00 C ATOM 300 CG1 VAL X 20 -0.096 0.170 -9.084 1.00 0.00 C ATOM 301 CG2 VAL X 20 -0.089 -2.082 -8.005 1.00 0.00 C ATOM 0 H VAL X 20 2.254 1.011 -9.049 1.00 0.00 H new ATOM 0 HA VAL X 20 2.605 -1.752 -8.153 1.00 0.00 H new ATOM 0 HB VAL X 20 0.829 -0.309 -7.197 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -1.070 0.377 -8.641 1.00 0.00 H new ATOM 0 HG12 VAL X 20 0.455 1.103 -9.202 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -0.233 -0.296 -10.060 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -1.062 -1.872 -7.561 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -0.228 -2.550 -8.979 1.00 0.00 H new ATOM 0 HG23 VAL X 20 0.469 -2.756 -7.355 1.00 0.00 H new ATOM 311 N LYS X 21 2.812 -1.435 -11.065 1.00 0.00 N ATOM 312 CA LYS X 21 2.747 -1.979 -12.416 1.00 0.00 C ATOM 313 C LYS X 21 4.144 -2.318 -12.925 1.00 0.00 C ATOM 314 O LYS X 21 4.371 -3.399 -13.469 1.00 0.00 O ATOM 315 CB LYS X 21 2.094 -0.961 -13.352 1.00 0.00 C ATOM 316 CG LYS X 21 1.899 -1.588 -14.734 1.00 0.00 C ATOM 317 CD LYS X 21 1.189 -0.591 -15.652 1.00 0.00 C ATOM 318 CE LYS X 21 1.322 -1.051 -17.105 1.00 0.00 C ATOM 319 NZ LYS X 21 0.258 -0.409 -17.928 1.00 0.00 N ATOM 0 H LYS X 21 3.626 -0.848 -10.882 1.00 0.00 H new ATOM 0 HA LYS X 21 2.151 -2.891 -12.395 1.00 0.00 H new ATOM 0 HB2 LYS X 21 1.133 -0.643 -12.947 1.00 0.00 H new ATOM 0 HB3 LYS X 21 2.718 -0.071 -13.430 1.00 0.00 H new ATOM 0 HG2 LYS X 21 2.864 -1.866 -15.158 1.00 0.00 H new ATOM 0 HG3 LYS X 21 1.312 -2.503 -14.650 1.00 0.00 H new ATOM 0 HD2 LYS X 21 0.137 -0.514 -15.379 1.00 0.00 H new ATOM 0 HD3 LYS X 21 1.622 0.402 -15.533 1.00 0.00 H new ATOM 0 HE2 LYS X 21 2.306 -0.787 -17.493 1.00 0.00 H new ATOM 0 HE3 LYS X 21 1.237 -2.136 -17.164 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 0.348 -0.721 -18.916 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -0.676 -0.682 -17.562 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 0.359 0.625 -17.881 1.00 0.00 H new ATOM 333 N ARG X 22 5.076 -1.390 -12.743 1.00 0.00 N ATOM 334 CA ARG X 22 6.449 -1.601 -13.188 1.00 0.00 C ATOM 335 C ARG X 22 7.434 -1.043 -12.165 1.00 0.00 C ATOM 336 O ARG X 22 7.276 0.080 -11.686 1.00 0.00 O ATOM 337 CB ARG X 22 6.671 -0.917 -14.539 1.00 0.00 C ATOM 338 CG ARG X 22 6.984 -1.970 -15.604 1.00 0.00 C ATOM 339 CD ARG X 22 8.332 -2.623 -15.298 1.00 0.00 C ATOM 340 NE ARG X 22 8.191 -4.074 -15.249 1.00 0.00 N ATOM 341 CZ ARG X 22 8.036 -4.787 -16.360 1.00 0.00 C ATOM 342 NH1 ARG X 22 7.912 -6.085 -16.292 1.00 0.00 N ATOM 343 NH2 ARG X 22 8.006 -4.190 -17.520 1.00 0.00 N ATOM 0 H ARG X 22 4.908 -0.490 -12.294 1.00 0.00 H new ATOM 0 HA ARG X 22 6.618 -2.673 -13.292 1.00 0.00 H new ATOM 0 HB2 ARG X 22 5.783 -0.352 -14.822 1.00 0.00 H new ATOM 0 HB3 ARG X 22 7.492 -0.204 -14.466 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.199 -2.726 -15.625 1.00 0.00 H new ATOM 0 HG3 ARG X 22 7.008 -1.508 -16.591 1.00 0.00 H new ATOM 0 HD2 ARG X 22 9.059 -2.347 -16.061 1.00 0.00 H new ATOM 0 HD3 ARG X 22 8.714 -2.255 -14.346 1.00 0.00 H new ATOM 0 HE ARG X 22 8.212 -4.550 -14.347 1.00 0.00 H new ATOM 0 HH11 ARG X 22 7.934 -6.553 -15.386 1.00 0.00 H new ATOM 0 HH12 ARG X 22 7.793 -6.631 -17.145 1.00 0.00 H new ATOM 0 HH21 ARG X 22 8.102 -3.176 -17.574 1.00 0.00 H new ATOM 0 HH22 ARG X 22 7.887 -4.737 -18.372 1.00 0.00 H new ATOM 357 N ARG X 23 8.450 -1.835 -11.836 1.00 0.00 N ATOM 358 CA ARG X 23 9.454 -1.409 -10.869 1.00 0.00 C ATOM 359 C ARG X 23 10.563 -0.622 -11.560 1.00 0.00 C ATOM 360 O ARG X 23 11.732 -0.715 -11.183 1.00 0.00 O ATOM 361 CB ARG X 23 10.053 -2.628 -10.166 1.00 0.00 C ATOM 362 CG ARG X 23 10.410 -3.693 -11.206 1.00 0.00 C ATOM 363 CD ARG X 23 11.352 -4.723 -10.580 1.00 0.00 C ATOM 364 NE ARG X 23 12.733 -4.438 -10.956 1.00 0.00 N ATOM 365 CZ ARG X 23 13.708 -5.302 -10.693 1.00 0.00 C ATOM 366 NH1 ARG X 23 14.935 -5.024 -11.038 1.00 0.00 N ATOM 367 NH2 ARG X 23 13.439 -6.427 -10.089 1.00 0.00 N ATOM 0 H ARG X 23 8.599 -2.768 -12.221 1.00 0.00 H new ATOM 0 HA ARG X 23 8.972 -0.766 -10.133 1.00 0.00 H new ATOM 0 HB2 ARG X 23 10.943 -2.338 -9.607 1.00 0.00 H new ATOM 0 HB3 ARG X 23 9.341 -3.032 -9.446 1.00 0.00 H new ATOM 0 HG2 ARG X 23 9.505 -4.183 -11.565 1.00 0.00 H new ATOM 0 HG3 ARG X 23 10.885 -3.228 -12.070 1.00 0.00 H new ATOM 0 HD2 ARG X 23 11.252 -4.706 -9.495 1.00 0.00 H new ATOM 0 HD3 ARG X 23 11.077 -5.725 -10.909 1.00 0.00 H new ATOM 0 HE ARG X 23 12.954 -3.561 -11.428 1.00 0.00 H new ATOM 0 HH11 ARG X 23 15.145 -4.144 -11.509 1.00 0.00 H new ATOM 0 HH12 ARG X 23 15.684 -5.686 -10.837 1.00 0.00 H new ATOM 0 HH21 ARG X 23 12.480 -6.644 -9.818 1.00 0.00 H new ATOM 0 HH22 ARG X 23 14.188 -7.089 -9.888 1.00 0.00 H new ATOM 381 N ALA X 24 10.189 0.152 -12.574 1.00 0.00 N ATOM 382 CA ALA X 24 11.161 0.950 -13.313 1.00 0.00 C ATOM 383 C ALA X 24 12.394 0.118 -13.649 1.00 0.00 C ATOM 384 O ALA X 24 13.305 -0.019 -12.833 1.00 0.00 O ATOM 385 CB ALA X 24 11.575 2.167 -12.482 1.00 0.00 C ATOM 0 H ALA X 24 9.227 0.243 -12.901 1.00 0.00 H new ATOM 0 HA ALA X 24 10.699 1.283 -14.242 1.00 0.00 H new ATOM 0 HB1 ALA X 24 12.301 2.759 -13.040 1.00 0.00 H new ATOM 0 HB2 ALA X 24 10.697 2.777 -12.268 1.00 0.00 H new ATOM 0 HB3 ALA X 24 12.022 1.833 -11.546 1.00 0.00 H new TER 391 ALA X 24