USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 135:sc= -0.0766 (180deg=-0.537) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 78:sc= 1.18 USER MOD Single : A 14 SER OG : rot 77:sc= 0.373 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.080 -11.728 16.882 1.00 0.00 N ATOM 2 CA MET A 1 4.279 -11.796 15.632 1.00 0.00 C ATOM 3 C MET A 1 3.312 -10.622 15.531 1.00 0.00 C ATOM 4 O MET A 1 3.316 -9.728 16.376 1.00 0.00 O ATOM 5 CB MET A 1 3.508 -13.118 15.619 1.00 0.00 C ATOM 6 CG MET A 1 2.516 -13.255 16.763 1.00 0.00 C ATOM 7 SD MET A 1 1.813 -14.912 16.878 1.00 0.00 S ATOM 8 CE MET A 1 0.592 -14.853 15.569 1.00 0.00 C ATOM 0 H1 MET A 1 5.110 -12.668 17.327 1.00 0.00 H new ATOM 0 H2 MET A 1 6.048 -11.420 16.658 1.00 0.00 H new ATOM 0 H3 MET A 1 4.644 -11.048 17.537 1.00 0.00 H new ATOM 0 HA MET A 1 4.950 -11.742 14.774 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.974 -13.208 14.673 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.218 -13.944 15.664 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.013 -13.010 17.701 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.712 -12.532 16.630 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.071 -15.809 15.514 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.126 -14.060 15.777 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.087 -14.655 14.618 1.00 0.00 H new ATOM 20 N ALA A 2 2.485 -10.630 14.491 1.00 0.00 N ATOM 21 CA ALA A 2 1.512 -9.565 14.279 1.00 0.00 C ATOM 22 C ALA A 2 0.481 -9.964 13.226 1.00 0.00 C ATOM 23 O ALA A 2 0.718 -10.867 12.424 1.00 0.00 O ATOM 24 CB ALA A 2 2.217 -8.281 13.870 1.00 0.00 C ATOM 0 H ALA A 2 2.469 -11.363 13.782 1.00 0.00 H new ATOM 0 HA ALA A 2 0.986 -9.395 15.218 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.479 -7.494 13.715 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.909 -7.980 14.656 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.769 -8.448 12.945 1.00 0.00 H new ATOM 30 N PRO A 3 -0.683 -9.291 13.216 1.00 0.00 N ATOM 31 CA PRO A 3 -1.752 -9.579 12.255 1.00 0.00 C ATOM 32 C PRO A 3 -1.387 -9.154 10.837 1.00 0.00 C ATOM 33 O PRO A 3 -0.611 -8.217 10.637 1.00 0.00 O ATOM 34 CB PRO A 3 -2.931 -8.753 12.775 1.00 0.00 C ATOM 35 CG PRO A 3 -2.303 -7.635 13.534 1.00 0.00 C ATOM 36 CD PRO A 3 -1.046 -8.199 14.139 1.00 0.00 C ATOM 0 HA PRO A 3 -1.961 -10.647 12.186 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.545 -8.380 11.956 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.581 -9.350 13.414 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.077 -6.796 12.876 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.975 -7.262 14.307 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.259 -7.448 14.203 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.217 -8.568 15.150 1.00 0.00 H new ATOM 44 N ARG A 4 -1.957 -9.843 9.850 1.00 0.00 N ATOM 45 CA ARG A 4 -1.687 -9.531 8.454 1.00 0.00 C ATOM 46 C ARG A 4 -2.535 -8.373 7.967 1.00 0.00 C ATOM 47 O ARG A 4 -2.496 -7.995 6.796 1.00 0.00 O ATOM 48 CB ARG A 4 -1.922 -10.761 7.592 1.00 0.00 C ATOM 49 CG ARG A 4 -0.998 -10.856 6.389 1.00 0.00 C ATOM 50 CD ARG A 4 -1.712 -11.440 5.182 1.00 0.00 C ATOM 51 NE ARG A 4 -0.788 -12.100 4.263 1.00 0.00 N ATOM 52 CZ ARG A 4 -1.171 -12.925 3.291 1.00 0.00 C ATOM 53 NH1 ARG A 4 -2.457 -13.193 3.107 1.00 0.00 N ATOM 54 NH2 ARG A 4 -0.264 -13.482 2.499 1.00 0.00 N ATOM 0 H ARG A 4 -2.606 -10.617 9.993 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.643 -9.230 8.372 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.795 -11.653 8.206 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.955 -10.757 7.245 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.617 -9.865 6.143 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.137 -11.476 6.639 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.463 -12.156 5.517 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.241 -10.646 4.655 1.00 0.00 H new ATOM 0 HE ARG A 4 0.210 -11.918 4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.159 -12.766 3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.744 -13.826 2.361 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.726 -13.278 2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.557 -14.114 1.754 1.00 0.00 H new ATOM 68 N GLY A 5 -3.283 -7.796 8.905 1.00 0.00 N ATOM 69 CA GLY A 5 -4.127 -6.663 8.605 1.00 0.00 C ATOM 70 C GLY A 5 -3.310 -5.402 8.462 1.00 0.00 C ATOM 71 O GLY A 5 -3.401 -4.695 7.458 1.00 0.00 O ATOM 0 H GLY A 5 -3.315 -8.102 9.878 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.678 -6.850 7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.865 -6.535 9.397 1.00 0.00 H new ATOM 75 N PHE A 6 -2.486 -5.140 9.466 1.00 0.00 N ATOM 76 CA PHE A 6 -1.615 -3.977 9.460 1.00 0.00 C ATOM 77 C PHE A 6 -0.312 -4.319 8.749 1.00 0.00 C ATOM 78 O PHE A 6 0.270 -3.482 8.057 1.00 0.00 O ATOM 79 CB PHE A 6 -1.330 -3.509 10.888 1.00 0.00 C ATOM 80 CG PHE A 6 -0.442 -2.299 10.961 1.00 0.00 C ATOM 81 CD1 PHE A 6 -0.591 -1.257 10.059 1.00 0.00 C ATOM 82 CD2 PHE A 6 0.543 -2.204 11.930 1.00 0.00 C ATOM 83 CE1 PHE A 6 0.225 -0.143 10.124 1.00 0.00 C ATOM 84 CE2 PHE A 6 1.362 -1.093 12.001 1.00 0.00 C ATOM 85 CZ PHE A 6 1.203 -0.062 11.096 1.00 0.00 C ATOM 0 H PHE A 6 -2.403 -5.722 10.300 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.114 -3.166 8.929 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.275 -3.286 11.383 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.865 -4.324 11.442 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.354 -1.316 9.296 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.673 -3.008 12.639 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.098 0.663 9.416 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.125 -1.031 12.763 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.843 0.807 11.148 1.00 0.00 H new ATOM 95 N SER A 7 0.134 -5.563 8.914 1.00 0.00 N ATOM 96 CA SER A 7 1.361 -6.023 8.277 1.00 0.00 C ATOM 97 C SER A 7 1.248 -5.908 6.761 1.00 0.00 C ATOM 98 O SER A 7 2.186 -5.482 6.089 1.00 0.00 O ATOM 99 CB SER A 7 1.657 -7.471 8.672 1.00 0.00 C ATOM 100 OG SER A 7 2.985 -7.832 8.335 1.00 0.00 O ATOM 0 H SER A 7 -0.337 -6.267 9.483 1.00 0.00 H new ATOM 0 HA SER A 7 2.182 -5.392 8.617 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.504 -7.597 9.744 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.957 -8.138 8.169 1.00 0.00 H new ATOM 0 HG SER A 7 3.148 -8.761 8.599 1.00 0.00 H new ATOM 106 N CYS A 8 0.087 -6.285 6.230 1.00 0.00 N ATOM 107 CA CYS A 8 -0.151 -6.216 4.795 1.00 0.00 C ATOM 108 C CYS A 8 -0.519 -4.796 4.377 1.00 0.00 C ATOM 109 O CYS A 8 -0.122 -4.330 3.310 1.00 0.00 O ATOM 110 CB CYS A 8 -1.267 -7.182 4.392 1.00 0.00 C ATOM 111 SG CYS A 8 -1.613 -7.211 2.618 1.00 0.00 S ATOM 0 H CYS A 8 -0.700 -6.640 6.773 1.00 0.00 H new ATOM 0 HA CYS A 8 0.768 -6.503 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.997 -8.187 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.178 -6.910 4.925 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.569 -8.058 2.376 1.00 0.00 H new ATOM 117 N LEU A 9 -1.280 -4.113 5.229 1.00 0.00 N ATOM 118 CA LEU A 9 -1.703 -2.743 4.953 1.00 0.00 C ATOM 119 C LEU A 9 -0.505 -1.852 4.638 1.00 0.00 C ATOM 120 O LEU A 9 -0.614 -0.900 3.866 1.00 0.00 O ATOM 121 CB LEU A 9 -2.476 -2.176 6.147 1.00 0.00 C ATOM 122 CG LEU A 9 -2.911 -0.716 6.006 1.00 0.00 C ATOM 123 CD1 LEU A 9 -4.257 -0.627 5.305 1.00 0.00 C ATOM 124 CD2 LEU A 9 -2.970 -0.046 7.370 1.00 0.00 C ATOM 0 H LEU A 9 -1.616 -4.486 6.117 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.356 -2.761 4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.363 -2.789 6.310 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.856 -2.269 7.039 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.174 -0.192 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.551 0.419 5.213 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.180 -1.071 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.006 -1.165 5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.281 0.992 7.252 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.687 -0.570 8.002 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.985 -0.079 7.835 1.00 0.00 H new ATOM 136 N LEU A 10 0.638 -2.167 5.241 1.00 0.00 N ATOM 137 CA LEU A 10 1.856 -1.392 5.024 1.00 0.00 C ATOM 138 C LEU A 10 2.188 -1.298 3.537 1.00 0.00 C ATOM 139 O LEU A 10 1.980 -0.260 2.909 1.00 0.00 O ATOM 140 CB LEU A 10 3.029 -2.024 5.778 1.00 0.00 C ATOM 141 CG LEU A 10 3.003 -1.830 7.294 1.00 0.00 C ATOM 142 CD1 LEU A 10 4.252 -2.422 7.929 1.00 0.00 C ATOM 143 CD2 LEU A 10 2.875 -0.354 7.641 1.00 0.00 C ATOM 0 H LEU A 10 0.746 -2.952 5.883 1.00 0.00 H new ATOM 0 HA LEU A 10 1.685 -0.385 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.045 -3.093 5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.958 -1.607 5.389 1.00 0.00 H new ATOM 0 HG LEU A 10 2.134 -2.353 7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.216 -2.275 9.008 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.301 -3.489 7.710 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.135 -1.928 7.524 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.858 -0.235 8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.724 0.192 7.229 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.951 0.040 7.218 1.00 0.00 H new ATOM 155 N LEU A 11 2.707 -2.388 2.982 1.00 0.00 N ATOM 156 CA LEU A 11 3.069 -2.430 1.570 1.00 0.00 C ATOM 157 C LEU A 11 1.832 -2.319 0.684 1.00 0.00 C ATOM 158 O LEU A 11 1.903 -1.815 -0.437 1.00 0.00 O ATOM 159 CB LEU A 11 3.823 -3.722 1.255 1.00 0.00 C ATOM 160 CG LEU A 11 5.310 -3.708 1.614 1.00 0.00 C ATOM 161 CD1 LEU A 11 6.033 -2.609 0.851 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.492 -3.529 3.113 1.00 0.00 C ATOM 0 H LEU A 11 2.886 -3.255 3.489 1.00 0.00 H new ATOM 0 HA LEU A 11 3.717 -1.578 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.344 -4.543 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.724 -3.932 0.190 1.00 0.00 H new ATOM 0 HG LEU A 11 5.744 -4.666 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.089 -2.614 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.930 -2.781 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.599 -1.642 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.555 -3.521 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.043 -2.586 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.008 -4.352 3.639 1.00 0.00 H new ATOM 174 N LEU A 12 0.699 -2.793 1.192 1.00 0.00 N ATOM 175 CA LEU A 12 -0.553 -2.747 0.448 1.00 0.00 C ATOM 176 C LEU A 12 -0.926 -1.310 0.099 1.00 0.00 C ATOM 177 O LEU A 12 -1.555 -1.053 -0.928 1.00 0.00 O ATOM 178 CB LEU A 12 -1.675 -3.396 1.261 1.00 0.00 C ATOM 179 CG LEU A 12 -3.057 -3.347 0.611 1.00 0.00 C ATOM 180 CD1 LEU A 12 -3.363 -4.658 -0.097 1.00 0.00 C ATOM 181 CD2 LEU A 12 -4.126 -3.039 1.649 1.00 0.00 C ATOM 0 H LEU A 12 0.623 -3.214 2.118 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.418 -3.302 -0.480 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.414 -4.438 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.730 -2.905 2.233 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.058 -2.548 -0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.351 -4.603 -0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.616 -4.837 -0.870 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.341 -5.475 0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.103 -3.008 1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.124 -3.814 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.918 -2.073 2.110 1.00 0.00 H new ATOM 193 N THR A 13 -0.536 -0.376 0.960 1.00 0.00 N ATOM 194 CA THR A 13 -0.830 1.036 0.742 1.00 0.00 C ATOM 195 C THR A 13 0.369 1.753 0.127 1.00 0.00 C ATOM 196 O THR A 13 0.551 2.955 0.320 1.00 0.00 O ATOM 197 CB THR A 13 -1.219 1.707 2.059 1.00 0.00 C ATOM 198 OG1 THR A 13 -2.123 0.880 2.803 1.00 0.00 O ATOM 199 CG2 THR A 13 -1.872 3.047 1.798 1.00 0.00 C ATOM 0 H THR A 13 -0.016 -0.571 1.815 1.00 0.00 H new ATOM 0 HA THR A 13 -1.667 1.104 0.047 1.00 0.00 H new ATOM 0 HB THR A 13 -0.308 1.854 2.640 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.622 0.163 3.245 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.143 3.511 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.176 3.693 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.769 2.903 1.195 1.00 0.00 H new ATOM 207 N SER A 14 1.182 1.009 -0.616 1.00 0.00 N ATOM 208 CA SER A 14 2.362 1.575 -1.259 1.00 0.00 C ATOM 209 C SER A 14 2.489 1.081 -2.697 1.00 0.00 C ATOM 210 O SER A 14 2.735 1.866 -3.614 1.00 0.00 O ATOM 211 CB SER A 14 3.622 1.214 -0.470 1.00 0.00 C ATOM 212 OG SER A 14 3.380 1.259 0.926 1.00 0.00 O ATOM 0 H SER A 14 1.045 0.013 -0.788 1.00 0.00 H new ATOM 0 HA SER A 14 2.250 2.659 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.958 0.216 -0.752 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.425 1.905 -0.725 1.00 0.00 H new ATOM 0 HG SER A 14 2.888 0.457 1.199 1.00 0.00 H new ATOM 218 N GLU A 15 2.319 -0.224 -2.886 1.00 0.00 N ATOM 219 CA GLU A 15 2.415 -0.823 -4.214 1.00 0.00 C ATOM 220 C GLU A 15 1.118 -0.630 -4.995 1.00 0.00 C ATOM 221 O GLU A 15 1.124 -0.595 -6.226 1.00 0.00 O ATOM 222 CB GLU A 15 2.737 -2.314 -4.101 1.00 0.00 C ATOM 223 CG GLU A 15 1.641 -3.125 -3.431 1.00 0.00 C ATOM 224 CD GLU A 15 1.972 -4.603 -3.355 1.00 0.00 C ATOM 225 OE1 GLU A 15 2.919 -4.962 -2.624 1.00 0.00 O ATOM 226 OE2 GLU A 15 1.284 -5.400 -4.026 1.00 0.00 O ATOM 0 H GLU A 15 2.114 -0.887 -2.138 1.00 0.00 H new ATOM 0 HA GLU A 15 3.220 -0.323 -4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.916 -2.715 -5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.663 -2.435 -3.538 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.474 -2.742 -2.424 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.709 -2.993 -3.981 1.00 0.00 H new ATOM 233 N ILE A 16 0.008 -0.506 -4.273 1.00 0.00 N ATOM 234 CA ILE A 16 -1.294 -0.319 -4.900 1.00 0.00 C ATOM 235 C ILE A 16 -1.627 1.162 -5.075 1.00 0.00 C ATOM 236 O ILE A 16 -2.769 1.521 -5.358 1.00 0.00 O ATOM 237 CB ILE A 16 -2.412 -0.986 -4.076 1.00 0.00 C ATOM 238 CG1 ILE A 16 -2.008 -2.409 -3.685 1.00 0.00 C ATOM 239 CG2 ILE A 16 -3.716 -0.994 -4.859 1.00 0.00 C ATOM 240 CD1 ILE A 16 -3.044 -3.122 -2.845 1.00 0.00 C ATOM 0 H ILE A 16 -0.015 -0.532 -3.254 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.236 -0.790 -5.881 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.564 -0.409 -3.164 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.825 -2.988 -4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.068 -2.373 -3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.495 -1.469 -4.263 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.008 0.030 -5.089 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.580 -1.550 -5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.691 -4.125 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.210 -2.566 -1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.979 -3.190 -3.401 1.00 0.00 H new ATOM 252 N ASP A 17 -0.624 2.020 -4.905 1.00 0.00 N ATOM 253 CA ASP A 17 -0.816 3.458 -5.045 1.00 0.00 C ATOM 254 C ASP A 17 -0.399 3.933 -6.431 1.00 0.00 C ATOM 255 O ASP A 17 -0.011 5.086 -6.617 1.00 0.00 O ATOM 256 CB ASP A 17 -0.014 4.194 -3.978 1.00 0.00 C ATOM 257 CG ASP A 17 -0.742 5.408 -3.435 1.00 0.00 C ATOM 258 OD1 ASP A 17 -1.991 5.406 -3.452 1.00 0.00 O ATOM 259 OD2 ASP A 17 -0.063 6.359 -2.995 1.00 0.00 O ATOM 0 H ASP A 17 0.329 1.743 -4.670 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.876 3.676 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.206 3.510 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.942 4.506 -4.398 1.00 0.00 H new ATOM 264 N LEU A 18 -0.483 3.031 -7.397 1.00 0.00 N ATOM 265 CA LEU A 18 -0.117 3.343 -8.774 1.00 0.00 C ATOM 266 C LEU A 18 -1.079 4.364 -9.384 1.00 0.00 C ATOM 267 O LEU A 18 -0.653 5.424 -9.845 1.00 0.00 O ATOM 268 CB LEU A 18 -0.088 2.064 -9.620 1.00 0.00 C ATOM 269 CG LEU A 18 0.078 2.281 -11.125 1.00 0.00 C ATOM 270 CD1 LEU A 18 1.492 2.739 -11.446 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.258 1.006 -11.885 1.00 0.00 C ATOM 0 H LEU A 18 -0.802 2.073 -7.254 1.00 0.00 H new ATOM 0 HA LEU A 18 0.880 3.783 -8.767 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.728 1.433 -9.268 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.013 1.513 -9.449 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.614 3.062 -11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.591 2.888 -12.521 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.697 3.677 -10.929 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.203 1.981 -11.118 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.135 1.177 -12.954 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.410 0.206 -11.566 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.290 0.721 -11.679 1.00 0.00 H new ATOM 283 N PRO A 19 -2.394 4.066 -9.400 1.00 0.00 N ATOM 284 CA PRO A 19 -3.398 4.977 -9.963 1.00 0.00 C ATOM 285 C PRO A 19 -3.441 6.313 -9.230 1.00 0.00 C ATOM 286 O PRO A 19 -3.310 7.372 -9.843 1.00 0.00 O ATOM 287 CB PRO A 19 -4.722 4.225 -9.782 1.00 0.00 C ATOM 288 CG PRO A 19 -4.452 3.205 -8.731 1.00 0.00 C ATOM 289 CD PRO A 19 -3.006 2.831 -8.878 1.00 0.00 C ATOM 0 HA PRO A 19 -3.178 5.225 -11.001 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.521 4.902 -9.478 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.039 3.756 -10.714 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.652 3.606 -7.738 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.095 2.334 -8.858 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.567 2.535 -7.925 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.874 1.994 -9.564 1.00 0.00 H new ATOM 297 N VAL A 20 -3.633 6.251 -7.913 1.00 0.00 N ATOM 298 CA VAL A 20 -3.703 7.448 -7.076 1.00 0.00 C ATOM 299 C VAL A 20 -4.544 8.540 -7.727 1.00 0.00 C ATOM 300 O VAL A 20 -4.016 9.502 -8.284 1.00 0.00 O ATOM 301 CB VAL A 20 -2.304 8.011 -6.751 1.00 0.00 C ATOM 302 CG1 VAL A 20 -1.603 7.136 -5.724 1.00 0.00 C ATOM 303 CG2 VAL A 20 -1.459 8.144 -8.010 1.00 0.00 C ATOM 0 H VAL A 20 -3.744 5.377 -7.399 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.178 7.138 -6.145 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.432 9.007 -6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.618 7.548 -5.507 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.193 7.105 -4.808 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.495 6.126 -6.120 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.479 8.543 -7.750 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.341 7.165 -8.474 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.952 8.819 -8.709 1.00 0.00 H new ATOM 313 N LYS A 21 -5.858 8.377 -7.649 1.00 0.00 N ATOM 314 CA LYS A 21 -6.790 9.341 -8.227 1.00 0.00 C ATOM 315 C LYS A 21 -6.733 9.308 -9.750 1.00 0.00 C ATOM 316 O LYS A 21 -5.800 9.833 -10.358 1.00 0.00 O ATOM 317 CB LYS A 21 -6.482 10.754 -7.723 1.00 0.00 C ATOM 318 CG LYS A 21 -7.721 11.610 -7.518 1.00 0.00 C ATOM 319 CD LYS A 21 -8.007 11.841 -6.043 1.00 0.00 C ATOM 320 CE LYS A 21 -8.268 10.533 -5.315 1.00 0.00 C ATOM 321 NZ LYS A 21 -8.185 10.693 -3.837 1.00 0.00 N ATOM 0 H LYS A 21 -6.306 7.584 -7.190 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.796 9.065 -7.912 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.939 10.684 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.822 11.249 -8.435 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.587 12.570 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.579 11.125 -7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.161 12.352 -5.583 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.872 12.496 -5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.256 10.159 -5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.544 9.786 -5.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.369 9.778 -3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.235 11.026 -3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.893 11.387 -3.523 1.00 0.00 H new ATOM 335 N ARG A 22 -7.737 8.687 -10.360 1.00 0.00 N ATOM 336 CA ARG A 22 -7.802 8.583 -11.814 1.00 0.00 C ATOM 337 C ARG A 22 -9.249 8.581 -12.294 1.00 0.00 C ATOM 338 O ARG A 22 -9.679 9.488 -13.006 1.00 0.00 O ATOM 339 CB ARG A 22 -7.092 7.315 -12.288 1.00 0.00 C ATOM 340 CG ARG A 22 -7.072 7.156 -13.799 1.00 0.00 C ATOM 341 CD ARG A 22 -6.174 6.007 -14.227 1.00 0.00 C ATOM 342 NE ARG A 22 -6.905 4.745 -14.318 1.00 0.00 N ATOM 343 CZ ARG A 22 -7.675 4.408 -15.350 1.00 0.00 C ATOM 344 NH1 ARG A 22 -7.818 5.234 -16.379 1.00 0.00 N ATOM 345 NH2 ARG A 22 -8.304 3.240 -15.353 1.00 0.00 N ATOM 0 H ARG A 22 -8.517 8.248 -9.871 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.299 9.452 -12.239 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.067 7.324 -11.919 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.583 6.448 -11.846 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.085 6.981 -14.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.724 8.081 -14.259 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.727 6.237 -15.194 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.356 5.901 -13.514 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.820 4.084 -13.546 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.336 6.133 -16.382 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.410 4.970 -17.167 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.197 2.601 -14.565 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.894 2.981 -16.143 1.00 0.00 H new ATOM 359 N ARG A 23 -9.997 7.555 -11.899 1.00 0.00 N ATOM 360 CA ARG A 23 -11.397 7.434 -12.289 1.00 0.00 C ATOM 361 C ARG A 23 -11.537 7.377 -13.807 1.00 0.00 C ATOM 362 O ARG A 23 -11.408 8.393 -14.490 1.00 0.00 O ATOM 363 CB ARG A 23 -12.206 8.608 -11.735 1.00 0.00 C ATOM 364 CG ARG A 23 -11.913 8.912 -10.274 1.00 0.00 C ATOM 365 CD ARG A 23 -12.678 10.136 -9.792 1.00 0.00 C ATOM 366 NE ARG A 23 -12.616 11.237 -10.751 1.00 0.00 N ATOM 367 CZ ARG A 23 -13.480 11.403 -11.752 1.00 0.00 C ATOM 368 NH1 ARG A 23 -14.473 10.542 -11.935 1.00 0.00 N ATOM 369 NH2 ARG A 23 -13.349 12.436 -12.573 1.00 0.00 N ATOM 0 H ARG A 23 -9.657 6.796 -11.309 1.00 0.00 H new ATOM 0 HA ARG A 23 -11.785 6.505 -11.871 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.997 9.496 -12.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -13.268 8.391 -11.847 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.181 8.051 -9.662 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.843 9.076 -10.143 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.720 9.866 -9.618 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.270 10.465 -8.836 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.866 11.920 -10.648 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.580 9.745 -11.307 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.130 10.677 -12.704 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.588 13.102 -12.438 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.009 12.565 -13.340 1.00 0.00 H new ATOM 383 N ALA A 24 -11.800 6.183 -14.327 1.00 0.00 N ATOM 384 CA ALA A 24 -11.957 5.993 -15.765 1.00 0.00 C ATOM 385 C ALA A 24 -12.758 4.732 -16.068 1.00 0.00 C ATOM 386 O ALA A 24 -13.712 4.772 -16.841 1.00 0.00 O ATOM 387 CB ALA A 24 -10.595 5.931 -16.440 1.00 0.00 C ATOM 0 H ALA A 24 -11.909 5.332 -13.775 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.509 6.845 -16.161 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.727 5.789 -17.513 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.057 6.862 -16.261 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.024 5.098 -16.031 1.00 0.00 H new TER 393 ALA A 24