USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 168:sc= -0.023 (180deg=-0.293) USER MOD Single : A 1 MET N :NH3+ 150:sc= 0.0174 (180deg=-0.224) 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 44:sc= -0.0815 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.399 0.247 -8.946 1.00 0.00 N ATOM 2 CA MET A 1 14.661 1.710 -8.931 1.00 0.00 C ATOM 3 C MET A 1 13.835 2.408 -7.856 1.00 0.00 C ATOM 4 O MET A 1 13.042 1.774 -7.159 1.00 0.00 O ATOM 5 CB MET A 1 14.323 2.280 -10.310 1.00 0.00 C ATOM 6 CG MET A 1 12.980 1.815 -10.849 1.00 0.00 C ATOM 7 SD MET A 1 12.319 2.918 -12.112 1.00 0.00 S ATOM 8 CE MET A 1 13.733 3.075 -13.199 1.00 0.00 C ATOM 0 H1 MET A 1 14.527 -0.119 -9.911 1.00 0.00 H new ATOM 0 H2 MET A 1 15.063 -0.231 -8.304 1.00 0.00 H new ATOM 0 H3 MET A 1 13.424 0.066 -8.634 1.00 0.00 H new ATOM 0 HA MET A 1 15.712 1.882 -8.700 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.325 3.369 -10.254 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.106 1.995 -11.013 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.087 0.814 -11.267 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.268 1.743 -10.027 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.424 3.547 -14.132 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.496 3.687 -12.717 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.141 2.087 -13.411 1.00 0.00 H new ATOM 20 N ALA A 2 14.025 3.716 -7.726 1.00 0.00 N ATOM 21 CA ALA A 2 13.298 4.500 -6.735 1.00 0.00 C ATOM 22 C ALA A 2 13.615 5.989 -6.872 1.00 0.00 C ATOM 23 O ALA A 2 14.717 6.425 -6.539 1.00 0.00 O ATOM 24 CB ALA A 2 13.633 4.015 -5.333 1.00 0.00 C ATOM 0 H ALA A 2 14.677 4.256 -8.295 1.00 0.00 H new ATOM 0 HA ALA A 2 12.231 4.365 -6.911 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.084 4.608 -4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.352 2.966 -5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.703 4.122 -5.157 1.00 0.00 H new ATOM 30 N PRO A 3 12.656 6.793 -7.367 1.00 0.00 N ATOM 31 CA PRO A 3 12.853 8.235 -7.540 1.00 0.00 C ATOM 32 C PRO A 3 13.040 8.958 -6.210 1.00 0.00 C ATOM 33 O PRO A 3 13.311 8.333 -5.184 1.00 0.00 O ATOM 34 CB PRO A 3 11.567 8.700 -8.232 1.00 0.00 C ATOM 35 CG PRO A 3 10.555 7.657 -7.906 1.00 0.00 C ATOM 36 CD PRO A 3 11.311 6.365 -7.792 1.00 0.00 C ATOM 0 HA PRO A 3 13.755 8.454 -8.111 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.255 9.679 -7.869 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.709 8.790 -9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.040 7.891 -6.974 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.794 7.596 -8.684 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.854 5.695 -7.064 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.341 5.831 -8.742 1.00 0.00 H new ATOM 44 N ARG A 4 12.898 10.279 -6.235 1.00 0.00 N ATOM 45 CA ARG A 4 13.055 11.091 -5.034 1.00 0.00 C ATOM 46 C ARG A 4 12.057 10.684 -3.965 1.00 0.00 C ATOM 47 O ARG A 4 12.413 10.088 -2.949 1.00 0.00 O ATOM 48 CB ARG A 4 12.883 12.573 -5.369 1.00 0.00 C ATOM 49 CG ARG A 4 14.136 13.216 -5.944 1.00 0.00 C ATOM 50 CD ARG A 4 14.521 12.590 -7.274 1.00 0.00 C ATOM 51 NE ARG A 4 15.327 11.384 -7.098 1.00 0.00 N ATOM 52 CZ ARG A 4 15.681 10.577 -8.096 1.00 0.00 C ATOM 53 NH1 ARG A 4 15.305 10.843 -9.339 1.00 0.00 N ATOM 54 NH2 ARG A 4 16.414 9.499 -7.848 1.00 0.00 N ATOM 0 H ARG A 4 12.674 10.811 -7.076 1.00 0.00 H new ATOM 0 HA ARG A 4 14.060 10.926 -4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.067 12.683 -6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.591 13.110 -4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.969 14.285 -6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.959 13.108 -5.238 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.619 12.345 -7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 4 15.078 13.315 -7.868 1.00 0.00 H new ATOM 0 HE ARG A 4 15.636 11.147 -6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 4 14.741 11.670 -9.535 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.580 10.221 -10.099 1.00 0.00 H new ATOM 0 HH21 ARG A 4 16.706 9.289 -6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.686 8.880 -8.612 1.00 0.00 H new ATOM 68 N GLY A 5 10.795 11.021 -4.214 1.00 0.00 N ATOM 69 CA GLY A 5 9.729 10.699 -3.281 1.00 0.00 C ATOM 70 C GLY A 5 9.775 9.256 -2.813 1.00 0.00 C ATOM 71 O GLY A 5 9.368 8.947 -1.693 1.00 0.00 O ATOM 0 H GLY A 5 10.490 11.515 -5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.797 11.359 -2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.767 10.892 -3.755 1.00 0.00 H new ATOM 75 N PHE A 6 10.273 8.372 -3.671 1.00 0.00 N ATOM 76 CA PHE A 6 10.371 6.955 -3.338 1.00 0.00 C ATOM 77 C PHE A 6 11.516 6.701 -2.367 1.00 0.00 C ATOM 78 O PHE A 6 11.484 5.748 -1.587 1.00 0.00 O ATOM 79 CB PHE A 6 10.566 6.123 -4.606 1.00 0.00 C ATOM 80 CG PHE A 6 9.905 4.775 -4.547 1.00 0.00 C ATOM 81 CD1 PHE A 6 10.353 3.809 -3.660 1.00 0.00 C ATOM 82 CD2 PHE A 6 8.837 4.475 -5.377 1.00 0.00 C ATOM 83 CE1 PHE A 6 9.746 2.568 -3.603 1.00 0.00 C ATOM 84 CE2 PHE A 6 8.228 3.237 -5.325 1.00 0.00 C ATOM 85 CZ PHE A 6 8.682 2.281 -4.436 1.00 0.00 C ATOM 0 H PHE A 6 10.615 8.611 -4.602 1.00 0.00 H new ATOM 0 HA PHE A 6 9.440 6.657 -2.857 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.170 6.676 -5.458 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.633 5.988 -4.782 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.185 4.028 -3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.477 5.218 -6.073 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.104 1.823 -2.907 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.397 3.016 -5.979 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.206 1.312 -4.393 1.00 0.00 H new ATOM 95 N SER A 7 12.524 7.561 -2.417 1.00 0.00 N ATOM 96 CA SER A 7 13.681 7.435 -1.539 1.00 0.00 C ATOM 97 C SER A 7 13.309 7.800 -0.107 1.00 0.00 C ATOM 98 O SER A 7 13.516 7.016 0.819 1.00 0.00 O ATOM 99 CB SER A 7 14.821 8.330 -2.028 1.00 0.00 C ATOM 100 OG SER A 7 16.010 8.088 -1.297 1.00 0.00 O ATOM 0 H SER A 7 12.565 8.354 -3.057 1.00 0.00 H new ATOM 0 HA SER A 7 14.014 6.397 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 7 14.999 8.150 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.535 9.377 -1.926 1.00 0.00 H new ATOM 0 HG SER A 7 16.723 8.671 -1.630 1.00 0.00 H new ATOM 106 N CYS A 8 12.752 8.995 0.067 1.00 0.00 N ATOM 107 CA CYS A 8 12.342 9.462 1.386 1.00 0.00 C ATOM 108 C CYS A 8 11.135 8.674 1.889 1.00 0.00 C ATOM 109 O CYS A 8 10.870 8.624 3.090 1.00 0.00 O ATOM 110 CB CYS A 8 12.009 10.955 1.341 1.00 0.00 C ATOM 111 SG CYS A 8 13.444 12.036 1.536 1.00 0.00 S ATOM 0 H CYS A 8 12.575 9.657 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 8 13.171 9.303 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.524 11.180 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.289 11.180 2.127 1.00 0.00 H new ATOM 0 HG CYS A 8 13.063 13.278 1.482 1.00 0.00 H new ATOM 117 N LEU A 9 10.408 8.055 0.961 1.00 0.00 N ATOM 118 CA LEU A 9 9.233 7.266 1.305 1.00 0.00 C ATOM 119 C LEU A 9 9.631 5.834 1.640 1.00 0.00 C ATOM 120 O LEU A 9 9.170 5.266 2.629 1.00 0.00 O ATOM 121 CB LEU A 9 8.232 7.276 0.148 1.00 0.00 C ATOM 122 CG LEU A 9 6.994 6.400 0.348 1.00 0.00 C ATOM 123 CD1 LEU A 9 5.773 7.049 -0.285 1.00 0.00 C ATOM 124 CD2 LEU A 9 7.224 5.014 -0.235 1.00 0.00 C ATOM 0 H LEU A 9 10.615 8.087 -0.037 1.00 0.00 H new ATOM 0 HA LEU A 9 8.763 7.711 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.907 8.303 -0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.745 6.951 -0.757 1.00 0.00 H new ATOM 0 HG LEU A 9 6.813 6.299 1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.902 6.412 -0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.597 8.021 0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.944 7.181 -1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.334 4.404 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.430 5.098 -1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.073 4.546 0.263 1.00 0.00 H new ATOM 136 N LEU A 10 10.495 5.258 0.810 1.00 0.00 N ATOM 137 CA LEU A 10 10.960 3.892 1.020 1.00 0.00 C ATOM 138 C LEU A 10 11.693 3.777 2.351 1.00 0.00 C ATOM 139 O LEU A 10 11.562 2.779 3.060 1.00 0.00 O ATOM 140 CB LEU A 10 11.872 3.457 -0.127 1.00 0.00 C ATOM 141 CG LEU A 10 12.584 2.117 0.078 1.00 0.00 C ATOM 142 CD1 LEU A 10 12.891 1.466 -1.262 1.00 0.00 C ATOM 143 CD2 LEU A 10 13.859 2.310 0.885 1.00 0.00 C ATOM 0 H LEU A 10 10.887 5.716 -0.013 1.00 0.00 H new ATOM 0 HA LEU A 10 10.092 3.233 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.279 3.399 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.625 4.230 -0.285 1.00 0.00 H new ATOM 0 HG LEU A 10 11.921 1.456 0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.397 0.515 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.961 1.293 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.535 2.123 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.352 1.348 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.527 2.988 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.613 2.733 1.859 1.00 0.00 H new ATOM 155 N LEU A 11 12.459 4.811 2.690 1.00 0.00 N ATOM 156 CA LEU A 11 13.204 4.827 3.942 1.00 0.00 C ATOM 157 C LEU A 11 12.259 4.654 5.126 1.00 0.00 C ATOM 158 O LEU A 11 12.630 4.095 6.156 1.00 0.00 O ATOM 159 CB LEU A 11 13.985 6.136 4.082 1.00 0.00 C ATOM 160 CG LEU A 11 15.248 6.049 4.941 1.00 0.00 C ATOM 161 CD1 LEU A 11 16.329 5.259 4.221 1.00 0.00 C ATOM 162 CD2 LEU A 11 15.748 7.441 5.295 1.00 0.00 C ATOM 0 H LEU A 11 12.579 5.646 2.116 1.00 0.00 H new ATOM 0 HA LEU A 11 13.910 3.996 3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.264 6.483 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.325 6.891 4.509 1.00 0.00 H new ATOM 0 HG LEU A 11 15.001 5.527 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.220 5.207 4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.969 4.250 4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.574 5.752 3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.647 7.360 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.979 7.988 4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.977 7.974 5.852 1.00 0.00 H new ATOM 174 N LEU A 12 11.029 5.136 4.962 1.00 0.00 N ATOM 175 CA LEU A 12 10.021 5.031 6.010 1.00 0.00 C ATOM 176 C LEU A 12 9.095 3.845 5.752 1.00 0.00 C ATOM 177 O LEU A 12 8.537 3.267 6.684 1.00 0.00 O ATOM 178 CB LEU A 12 9.205 6.323 6.096 1.00 0.00 C ATOM 179 CG LEU A 12 8.069 6.306 7.118 1.00 0.00 C ATOM 180 CD1 LEU A 12 8.625 6.286 8.534 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.156 7.507 6.919 1.00 0.00 C ATOM 0 H LEU A 12 10.708 5.602 4.114 1.00 0.00 H new ATOM 0 HA LEU A 12 10.533 4.872 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.879 7.144 6.339 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.785 6.535 5.113 1.00 0.00 H new ATOM 0 HG LEU A 12 7.483 5.399 6.967 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.802 6.274 9.248 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.238 5.395 8.672 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.235 7.175 8.698 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.353 7.479 7.655 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.730 8.425 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.730 7.478 5.916 1.00 0.00 H new ATOM 193 N THR A 13 8.937 3.490 4.479 1.00 0.00 N ATOM 194 CA THR A 13 8.079 2.374 4.096 1.00 0.00 C ATOM 195 C THR A 13 8.713 1.041 4.484 1.00 0.00 C ATOM 196 O THR A 13 8.012 0.070 4.769 1.00 0.00 O ATOM 197 CB THR A 13 7.810 2.408 2.590 1.00 0.00 C ATOM 198 OG1 THR A 13 7.201 3.648 2.211 1.00 0.00 O ATOM 199 CG2 THR A 13 6.899 1.266 2.190 1.00 0.00 C ATOM 0 H THR A 13 9.392 3.959 3.696 1.00 0.00 H new ATOM 0 HA THR A 13 7.134 2.472 4.630 1.00 0.00 H new ATOM 0 HB THR A 13 8.767 2.307 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.662 4.389 2.658 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.717 1.304 1.116 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.372 0.317 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.951 1.353 2.721 1.00 0.00 H new ATOM 207 N GLY A 14 10.041 1.003 4.490 1.00 0.00 N ATOM 208 CA GLY A 14 10.745 -0.217 4.844 1.00 0.00 C ATOM 209 C GLY A 14 10.555 -0.595 6.299 1.00 0.00 C ATOM 210 O GLY A 14 11.460 -0.423 7.116 1.00 0.00 O ATOM 0 H GLY A 14 10.642 1.793 4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.394 -1.032 4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.808 -0.091 4.640 1.00 0.00 H new ATOM 214 N GLU A 15 9.375 -1.112 6.626 1.00 0.00 N ATOM 215 CA GLU A 15 9.069 -1.516 7.993 1.00 0.00 C ATOM 216 C GLU A 15 8.490 -2.927 8.027 1.00 0.00 C ATOM 217 O GLU A 15 8.896 -3.756 8.841 1.00 0.00 O ATOM 218 CB GLU A 15 8.084 -0.533 8.630 1.00 0.00 C ATOM 219 CG GLU A 15 7.804 -0.818 10.097 1.00 0.00 C ATOM 220 CD GLU A 15 9.066 -0.851 10.936 1.00 0.00 C ATOM 221 OE1 GLU A 15 9.971 -0.029 10.678 1.00 0.00 O ATOM 222 OE2 GLU A 15 9.148 -1.697 11.851 1.00 0.00 O ATOM 0 H GLU A 15 8.615 -1.261 5.962 1.00 0.00 H new ATOM 0 HA GLU A 15 9.998 -1.510 8.563 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.479 0.478 8.534 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.145 -0.562 8.077 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.131 -0.055 10.489 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.288 -1.774 10.185 1.00 0.00 H new ATOM 229 N ILE A 16 7.539 -3.193 7.137 1.00 0.00 N ATOM 230 CA ILE A 16 6.906 -4.505 7.065 1.00 0.00 C ATOM 231 C ILE A 16 7.432 -5.304 5.878 1.00 0.00 C ATOM 232 O ILE A 16 6.708 -6.105 5.286 1.00 0.00 O ATOM 233 CB ILE A 16 5.373 -4.385 6.950 1.00 0.00 C ATOM 234 CG1 ILE A 16 4.839 -3.364 7.956 1.00 0.00 C ATOM 235 CG2 ILE A 16 4.717 -5.742 7.166 1.00 0.00 C ATOM 236 CD1 ILE A 16 3.339 -3.177 7.890 1.00 0.00 C ATOM 0 H ILE A 16 7.190 -2.518 6.456 1.00 0.00 H new ATOM 0 HA ILE A 16 7.153 -5.026 7.990 1.00 0.00 H new ATOM 0 HB ILE A 16 5.127 -4.039 5.946 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.114 -3.680 8.962 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.325 -2.404 7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.635 -5.641 7.082 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.076 -6.443 6.413 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.970 -6.115 8.159 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.031 -2.439 8.631 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.059 -2.831 6.895 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.845 -4.126 8.096 1.00 0.00 H new ATOM 248 N ASP A 17 8.695 -5.079 5.534 1.00 0.00 N ATOM 249 CA ASP A 17 9.320 -5.778 4.416 1.00 0.00 C ATOM 250 C ASP A 17 10.343 -6.794 4.914 1.00 0.00 C ATOM 251 O ASP A 17 11.384 -6.999 4.288 1.00 0.00 O ATOM 252 CB ASP A 17 9.992 -4.779 3.473 1.00 0.00 C ATOM 253 CG ASP A 17 9.873 -5.188 2.018 1.00 0.00 C ATOM 254 OD1 ASP A 17 8.828 -5.757 1.643 1.00 0.00 O ATOM 255 OD2 ASP A 17 10.829 -4.938 1.252 1.00 0.00 O ATOM 0 H ASP A 17 9.307 -4.418 6.013 1.00 0.00 H new ATOM 0 HA ASP A 17 8.540 -6.311 3.872 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.542 -3.796 3.609 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.046 -4.687 3.737 1.00 0.00 H new ATOM 260 N LEU A 18 10.040 -7.426 6.043 1.00 0.00 N ATOM 261 CA LEU A 18 10.933 -8.420 6.626 1.00 0.00 C ATOM 262 C LEU A 18 10.139 -9.548 7.280 1.00 0.00 C ATOM 263 O LEU A 18 9.845 -9.498 8.475 1.00 0.00 O ATOM 264 CB LEU A 18 11.857 -7.767 7.656 1.00 0.00 C ATOM 265 CG LEU A 18 13.149 -7.181 7.087 1.00 0.00 C ATOM 266 CD1 LEU A 18 13.577 -5.958 7.882 1.00 0.00 C ATOM 267 CD2 LEU A 18 14.253 -8.229 7.083 1.00 0.00 C ATOM 0 H LEU A 18 9.183 -7.267 6.572 1.00 0.00 H new ATOM 0 HA LEU A 18 11.538 -8.843 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 18 11.308 -6.973 8.162 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.115 -8.509 8.412 1.00 0.00 H new ATOM 0 HG LEU A 18 12.963 -6.873 6.058 1.00 0.00 H new ATOM 0 HD11 LEU A 18 14.499 -5.555 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.795 -5.201 7.834 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.745 -6.240 8.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.166 -7.795 6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.437 -8.568 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.948 -9.076 6.469 1.00 0.00 H new ATOM 279 N PRO A 19 9.780 -10.584 6.502 1.00 0.00 N ATOM 280 CA PRO A 19 9.014 -11.726 7.011 1.00 0.00 C ATOM 281 C PRO A 19 9.872 -12.708 7.806 1.00 0.00 C ATOM 282 O PRO A 19 9.376 -13.726 8.288 1.00 0.00 O ATOM 283 CB PRO A 19 8.494 -12.384 5.735 1.00 0.00 C ATOM 284 CG PRO A 19 9.527 -12.075 4.707 1.00 0.00 C ATOM 285 CD PRO A 19 10.087 -10.721 5.065 1.00 0.00 C ATOM 0 HA PRO A 19 8.234 -11.416 7.706 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.372 -13.459 5.864 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.520 -11.985 5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.311 -12.832 4.704 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.091 -12.064 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.160 -10.669 4.878 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.623 -9.928 4.479 1.00 0.00 H new ATOM 293 N VAL A 20 11.158 -12.401 7.941 1.00 0.00 N ATOM 294 CA VAL A 20 12.075 -13.263 8.678 1.00 0.00 C ATOM 295 C VAL A 20 12.288 -12.750 10.098 1.00 0.00 C ATOM 296 O VAL A 20 13.361 -12.919 10.676 1.00 0.00 O ATOM 297 CB VAL A 20 13.442 -13.367 7.973 1.00 0.00 C ATOM 298 CG1 VAL A 20 14.262 -14.505 8.561 1.00 0.00 C ATOM 299 CG2 VAL A 20 13.260 -13.552 6.473 1.00 0.00 C ATOM 0 H VAL A 20 11.588 -11.563 7.550 1.00 0.00 H new ATOM 0 HA VAL A 20 11.618 -14.252 8.714 1.00 0.00 H new ATOM 0 HB VAL A 20 13.984 -12.436 8.137 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.223 -14.562 8.050 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.426 -14.324 9.623 1.00 0.00 H new ATOM 0 HG13 VAL A 20 13.726 -15.445 8.431 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.237 -13.623 5.994 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.696 -14.466 6.285 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.717 -12.700 6.065 1.00 0.00 H new ATOM 309 N LYS A 21 11.258 -12.120 10.655 1.00 0.00 N ATOM 310 CA LYS A 21 11.333 -11.581 12.007 1.00 0.00 C ATOM 311 C LYS A 21 10.011 -11.774 12.744 1.00 0.00 C ATOM 312 O LYS A 21 9.212 -10.844 12.860 1.00 0.00 O ATOM 313 CB LYS A 21 11.696 -10.096 11.968 1.00 0.00 C ATOM 314 CG LYS A 21 12.097 -9.530 13.320 1.00 0.00 C ATOM 315 CD LYS A 21 13.586 -9.698 13.576 1.00 0.00 C ATOM 316 CE LYS A 21 14.166 -8.496 14.300 1.00 0.00 C ATOM 317 NZ LYS A 21 15.584 -8.248 13.919 1.00 0.00 N ATOM 0 H LYS A 21 10.362 -11.971 10.190 1.00 0.00 H new ATOM 0 HA LYS A 21 12.111 -12.124 12.544 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.516 -9.950 11.265 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.845 -9.533 11.586 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.836 -8.473 13.364 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.533 -10.031 14.107 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.755 -10.597 14.168 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.106 -9.838 12.628 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.569 -7.613 14.072 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.102 -8.655 15.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.942 -7.419 14.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.159 -9.081 14.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.643 -8.071 12.896 1.00 0.00 H new ATOM 331 N ARG A 22 9.786 -12.986 13.239 1.00 0.00 N ATOM 332 CA ARG A 22 8.560 -13.300 13.963 1.00 0.00 C ATOM 333 C ARG A 22 8.838 -13.483 15.453 1.00 0.00 C ATOM 334 O ARG A 22 8.168 -14.265 16.128 1.00 0.00 O ATOM 335 CB ARG A 22 7.916 -14.567 13.395 1.00 0.00 C ATOM 336 CG ARG A 22 6.480 -14.775 13.849 1.00 0.00 C ATOM 337 CD ARG A 22 6.225 -16.220 14.250 1.00 0.00 C ATOM 338 NE ARG A 22 6.344 -16.416 15.694 1.00 0.00 N ATOM 339 CZ ARG A 22 5.524 -15.866 16.586 1.00 0.00 C ATOM 340 NH1 ARG A 22 4.525 -15.087 16.190 1.00 0.00 N ATOM 341 NH2 ARG A 22 5.702 -16.096 17.880 1.00 0.00 N ATOM 0 H ARG A 22 10.436 -13.767 13.152 1.00 0.00 H new ATOM 0 HA ARG A 22 7.872 -12.464 13.839 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.941 -14.521 12.306 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.511 -15.431 13.691 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.266 -14.119 14.693 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.799 -14.494 13.046 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.228 -16.516 13.925 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.934 -16.869 13.736 1.00 0.00 H new ATOM 0 HE ARG A 22 7.100 -17.009 16.038 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.382 -14.907 15.196 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.900 -14.669 16.879 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.467 -16.694 18.191 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.074 -15.675 18.564 1.00 0.00 H new ATOM 355 N ARG A 23 9.829 -12.758 15.958 1.00 0.00 N ATOM 356 CA ARG A 23 10.195 -12.840 17.367 1.00 0.00 C ATOM 357 C ARG A 23 10.981 -11.607 17.799 1.00 0.00 C ATOM 358 O ARG A 23 11.231 -10.706 16.998 1.00 0.00 O ATOM 359 CB ARG A 23 11.020 -14.103 17.629 1.00 0.00 C ATOM 360 CG ARG A 23 12.113 -14.339 16.600 1.00 0.00 C ATOM 361 CD ARG A 23 11.659 -15.300 15.515 1.00 0.00 C ATOM 362 NE ARG A 23 12.084 -16.672 15.784 1.00 0.00 N ATOM 363 CZ ARG A 23 13.343 -17.092 15.674 1.00 0.00 C ATOM 364 NH1 ARG A 23 14.301 -16.252 15.303 1.00 0.00 N ATOM 365 NH2 ARG A 23 13.644 -18.357 15.937 1.00 0.00 N ATOM 0 H ARG A 23 10.394 -12.107 15.413 1.00 0.00 H new ATOM 0 HA ARG A 23 9.277 -12.886 17.952 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.473 -14.033 18.618 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.354 -14.966 17.644 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.401 -13.389 16.149 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.999 -14.739 17.094 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.573 -15.267 15.433 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.061 -14.978 14.554 1.00 0.00 H new ATOM 0 HE ARG A 23 11.376 -17.347 16.073 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.075 -15.278 15.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.263 -16.580 15.221 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.912 -19.007 16.223 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.608 -18.680 15.853 1.00 0.00 H new ATOM 379 N ALA A 24 11.367 -11.571 19.071 1.00 0.00 N ATOM 380 CA ALA A 24 12.124 -10.448 19.608 1.00 0.00 C ATOM 381 C ALA A 24 12.672 -10.769 20.994 1.00 0.00 C ATOM 382 O ALA A 24 13.858 -10.578 21.254 1.00 0.00 O ATOM 383 CB ALA A 24 11.253 -9.201 19.658 1.00 0.00 C ATOM 0 H ALA A 24 11.167 -12.307 19.748 1.00 0.00 H new ATOM 0 HA ALA A 24 12.970 -10.261 18.946 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.831 -8.369 20.061 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.914 -8.953 18.652 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.389 -9.386 20.297 1.00 0.00 H new TER 389 ALA A 24