USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 258 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+ -117:sc= 0.00324 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 139:sc= 1.17 (180deg=0.158) USER MOD Single : A 4 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.38) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 69:sc= 0.152 USER MOD Single : A 19 SER OG : rot 93:sc= 0.936 USER MOD Single : A 20 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.58) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -130:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.950 12.872 -5.199 1.00 0.00 N1+ ATOM 2 CA MET A 1 13.920 12.077 -4.414 1.00 0.00 C ATOM 3 C MET A 1 13.204 10.905 -3.745 1.00 0.00 C ATOM 4 O MET A 1 12.061 11.056 -3.312 1.00 0.00 O ATOM 5 CB MET A 1 14.630 12.985 -3.393 1.00 0.00 C ATOM 6 CG MET A 1 16.044 12.519 -3.030 1.00 0.00 C ATOM 7 SD MET A 1 16.160 11.127 -1.880 1.00 0.00 S ATOM 8 CE MET A 1 17.965 10.998 -1.769 1.00 0.00 C ATOM 0 H1 MET A 1 13.208 12.838 -6.206 1.00 0.00 H new ATOM 0 H2 MET A 1 11.996 12.478 -5.073 1.00 0.00 H new ATOM 0 H3 MET A 1 12.964 13.859 -4.871 1.00 0.00 H new ATOM 0 HA MET A 1 14.684 11.662 -5.071 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.683 13.997 -3.795 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.029 13.034 -2.485 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.561 12.246 -3.950 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.583 13.364 -2.600 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.231 10.183 -1.095 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.377 10.800 -2.758 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.374 11.933 -1.386 1.00 0.00 H new ATOM 20 N ARG A 2 13.833 9.727 -3.679 1.00 0.00 N ATOM 21 CA ARG A 2 13.253 8.509 -3.083 1.00 0.00 C ATOM 22 C ARG A 2 12.894 8.679 -1.597 1.00 0.00 C ATOM 23 O ARG A 2 13.727 9.079 -0.783 1.00 0.00 O ATOM 24 CB ARG A 2 14.203 7.319 -3.321 1.00 0.00 C ATOM 25 CG ARG A 2 13.778 6.054 -2.553 1.00 0.00 C ATOM 26 CD ARG A 2 14.631 4.834 -2.913 1.00 0.00 C ATOM 27 NE ARG A 2 14.079 4.076 -4.052 1.00 0.00 N ATOM 28 CZ ARG A 2 13.371 2.963 -3.960 1.00 0.00 C ATOM 29 NH1 ARG A 2 12.794 2.572 -2.859 1.00 0.00 N ATOM 30 NH2 ARG A 2 13.245 2.191 -4.991 1.00 0.00 N ATOM 0 H ARG A 2 14.775 9.586 -4.043 1.00 0.00 H new ATOM 0 HA ARG A 2 12.304 8.308 -3.581 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.239 7.096 -4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 2 15.212 7.600 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.852 6.241 -1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.731 5.837 -2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.643 5.160 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.706 4.178 -2.046 1.00 0.00 H new ATOM 0 HE ARG A 2 14.258 4.441 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.877 3.134 -2.012 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.259 1.704 -2.844 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.692 2.441 -5.873 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.699 1.332 -4.921 1.00 0.00 H new ATOM 44 N LYS A 3 11.669 8.276 -1.242 1.00 0.00 N ATOM 45 CA LYS A 3 11.088 8.299 0.118 1.00 0.00 C ATOM 46 C LYS A 3 10.372 7.003 0.529 1.00 0.00 C ATOM 47 O LYS A 3 9.956 6.871 1.679 1.00 0.00 O ATOM 48 CB LYS A 3 10.196 9.545 0.271 1.00 0.00 C ATOM 49 CG LYS A 3 8.968 9.530 -0.663 1.00 0.00 C ATOM 50 CD LYS A 3 8.207 10.867 -0.684 1.00 0.00 C ATOM 51 CE LYS A 3 9.033 12.052 -1.209 1.00 0.00 C ATOM 52 NZ LYS A 3 9.483 11.854 -2.608 1.00 0.00 N1+ ATOM 0 H LYS A 3 11.014 7.903 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 3 11.918 8.362 0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.858 9.617 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.789 10.436 0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.292 9.288 -1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.289 8.738 -0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.317 10.756 -1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.867 11.095 0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.436 12.962 -1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.903 12.197 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.388 12.747 -3.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.479 11.554 -2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.899 11.122 -3.060 1.00 0.00 H new ATOM 66 N HIS A 4 10.249 6.041 -0.383 1.00 0.00 N ATOM 67 CA HIS A 4 9.716 4.693 -0.128 1.00 0.00 C ATOM 68 C HIS A 4 10.820 3.632 0.048 1.00 0.00 C ATOM 69 O HIS A 4 11.967 3.813 -0.383 1.00 0.00 O ATOM 70 CB HIS A 4 8.681 4.325 -1.206 1.00 0.00 C ATOM 71 CG HIS A 4 7.455 5.214 -1.225 1.00 0.00 C ATOM 72 ND1 HIS A 4 6.703 5.508 -2.364 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.888 5.845 -0.151 1.00 0.00 C ATOM 74 CE1 HIS A 4 5.715 6.323 -1.954 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.801 6.539 -0.632 1.00 0.00 N ATOM 0 H HIS A 4 10.526 6.177 -1.355 1.00 0.00 H new ATOM 0 HA HIS A 4 9.202 4.708 0.833 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.161 4.368 -2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.365 3.293 -1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 4 7.227 5.806 0.874 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.958 6.745 -2.598 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.169 7.118 -0.079 1.00 0.00 H new ATOM 83 N LEU A 5 10.467 2.539 0.738 1.00 0.00 N ATOM 84 CA LEU A 5 11.380 1.522 1.281 1.00 0.00 C ATOM 85 C LEU A 5 10.610 0.209 1.590 1.00 0.00 C ATOM 86 O LEU A 5 9.747 -0.181 0.802 1.00 0.00 O ATOM 87 CB LEU A 5 12.163 2.133 2.471 1.00 0.00 C ATOM 88 CG LEU A 5 11.383 2.582 3.729 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.365 2.748 4.885 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.673 3.929 3.561 1.00 0.00 C ATOM 0 H LEU A 5 9.490 2.329 0.943 1.00 0.00 H new ATOM 0 HA LEU A 5 12.130 1.227 0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.905 1.400 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.709 2.998 2.096 1.00 0.00 H new ATOM 0 HG LEU A 5 10.630 1.815 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.826 3.065 5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.862 1.798 5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.109 3.500 4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.147 4.180 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.408 4.703 3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.958 3.864 2.741 1.00 0.00 H new ATOM 102 N GLY A 6 10.883 -0.485 2.705 1.00 0.00 N ATOM 103 CA GLY A 6 10.278 -1.783 3.057 1.00 0.00 C ATOM 104 C GLY A 6 10.065 -2.044 4.562 1.00 0.00 C ATOM 105 O GLY A 6 9.612 -3.135 4.925 1.00 0.00 O ATOM 0 H GLY A 6 11.546 -0.153 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.313 -1.860 2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.910 -2.576 2.657 1.00 0.00 H new ATOM 109 N GLY A 7 10.378 -1.082 5.435 1.00 0.00 N ATOM 110 CA GLY A 7 10.124 -1.141 6.882 1.00 0.00 C ATOM 111 C GLY A 7 8.672 -0.804 7.257 1.00 0.00 C ATOM 112 O GLY A 7 7.736 -1.187 6.553 1.00 0.00 O ATOM 0 H GLY A 7 10.829 -0.213 5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.364 -2.140 7.246 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.794 -0.447 7.390 1.00 0.00 H new ATOM 116 N CYS A 8 8.474 -0.029 8.326 1.00 0.00 N ATOM 117 CA CYS A 8 7.196 0.577 8.730 1.00 0.00 C ATOM 118 C CYS A 8 6.409 1.275 7.608 1.00 0.00 C ATOM 119 O CYS A 8 5.185 1.374 7.698 1.00 0.00 O ATOM 120 CB CYS A 8 7.471 1.609 9.830 1.00 0.00 C ATOM 121 SG CYS A 8 7.895 0.773 11.385 1.00 0.00 S ATOM 0 H CYS A 8 9.233 0.206 8.965 1.00 0.00 H new ATOM 0 HA CYS A 8 6.573 -0.253 9.063 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.287 2.265 9.527 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.593 2.239 9.975 1.00 0.00 H new ATOM 0 HG CYS A 8 8.127 1.661 12.306 1.00 0.00 H new ATOM 127 N TRP A 9 7.078 1.734 6.547 1.00 0.00 N ATOM 128 CA TRP A 9 6.432 2.217 5.329 1.00 0.00 C ATOM 129 C TRP A 9 5.440 1.209 4.728 1.00 0.00 C ATOM 130 O TRP A 9 4.332 1.560 4.327 1.00 0.00 O ATOM 131 CB TRP A 9 7.502 2.625 4.302 1.00 0.00 C ATOM 132 CG TRP A 9 7.139 2.382 2.867 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.441 1.244 2.205 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.101 3.025 2.058 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.824 1.232 0.973 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.925 2.270 0.859 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.223 4.112 2.264 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.960 2.594 -0.105 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.224 4.426 1.320 1.00 0.00 C ATOM 140 CH2 TRP A 9 4.097 3.677 0.136 1.00 0.00 C ATOM 0 H TRP A 9 8.096 1.780 6.512 1.00 0.00 H new ATOM 0 HA TRP A 9 5.837 3.089 5.601 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.719 3.685 4.430 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.421 2.082 4.524 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.075 0.457 2.586 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.008 0.545 0.242 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.318 4.711 3.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.881 2.021 -1.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.550 5.249 1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.337 3.934 -0.587 1.00 0.00 H new ATOM 151 N LEU A 10 5.820 -0.067 4.682 1.00 0.00 N ATOM 152 CA LEU A 10 5.110 -1.104 3.948 1.00 0.00 C ATOM 153 C LEU A 10 3.744 -1.437 4.567 1.00 0.00 C ATOM 154 O LEU A 10 2.849 -1.914 3.871 1.00 0.00 O ATOM 155 CB LEU A 10 6.091 -2.278 3.877 1.00 0.00 C ATOM 156 CG LEU A 10 5.606 -3.518 3.129 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.290 -3.237 1.661 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.679 -4.606 3.192 1.00 0.00 C ATOM 0 H LEU A 10 6.649 -0.412 5.166 1.00 0.00 H new ATOM 0 HA LEU A 10 4.831 -0.788 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.009 -1.929 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.349 -2.571 4.895 1.00 0.00 H new ATOM 0 HG LEU A 10 4.686 -3.840 3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.950 -4.154 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.507 -2.481 1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.187 -2.875 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.332 -5.491 2.658 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.596 -4.240 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.875 -4.864 4.233 1.00 0.00 H new ATOM 170 N ALA A 11 3.541 -1.079 5.839 1.00 0.00 N ATOM 171 CA ALA A 11 2.245 -1.097 6.511 1.00 0.00 C ATOM 172 C ALA A 11 1.185 -0.205 5.820 1.00 0.00 C ATOM 173 O ALA A 11 -0.013 -0.434 5.997 1.00 0.00 O ATOM 174 CB ALA A 11 2.479 -0.662 7.961 1.00 0.00 C ATOM 0 H ALA A 11 4.298 -0.760 6.444 1.00 0.00 H new ATOM 0 HA ALA A 11 1.834 -2.105 6.465 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.531 -0.663 8.499 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.169 -1.355 8.442 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.904 0.342 7.976 1.00 0.00 H new ATOM 180 N ILE A 12 1.593 0.781 5.005 1.00 0.00 N ATOM 181 CA ILE A 12 0.658 1.612 4.218 1.00 0.00 C ATOM 182 C ILE A 12 0.105 0.813 3.031 1.00 0.00 C ATOM 183 O ILE A 12 -1.107 0.797 2.804 1.00 0.00 O ATOM 184 CB ILE A 12 1.304 2.962 3.799 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.370 3.949 4.992 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.506 3.663 2.684 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.553 3.735 5.940 1.00 0.00 C ATOM 0 H ILE A 12 2.574 1.026 4.871 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.191 1.877 4.848 1.00 0.00 H new ATOM 0 HB ILE A 12 2.304 2.711 3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.415 4.966 4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.446 3.868 5.564 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.994 4.602 2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.465 3.019 1.806 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.507 3.865 3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.514 4.472 6.742 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.502 2.733 6.365 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.486 3.848 5.388 1.00 0.00 H new ATOM 199 N VAL A 13 0.975 0.092 2.317 1.00 0.00 N ATOM 200 CA VAL A 13 0.581 -0.815 1.226 1.00 0.00 C ATOM 201 C VAL A 13 -0.183 -2.042 1.718 1.00 0.00 C ATOM 202 O VAL A 13 -1.185 -2.419 1.122 1.00 0.00 O ATOM 203 CB VAL A 13 1.772 -1.228 0.333 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.284 -1.740 -1.028 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.773 -0.089 0.087 1.00 0.00 C ATOM 0 H VAL A 13 1.982 0.119 2.479 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.105 -0.235 0.608 1.00 0.00 H new ATOM 0 HB VAL A 13 2.284 -2.018 0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.141 -2.024 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.640 -2.607 -0.881 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.724 -0.953 -1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.584 -0.448 -0.547 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.266 0.740 -0.406 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.180 0.250 1.040 1.00 0.00 H new ATOM 215 N CYS A 14 0.243 -2.634 2.837 1.00 0.00 N ATOM 216 CA CYS A 14 -0.390 -3.809 3.441 1.00 0.00 C ATOM 217 C CYS A 14 -1.875 -3.616 3.726 1.00 0.00 C ATOM 218 O CYS A 14 -2.717 -4.336 3.202 1.00 0.00 O ATOM 219 CB CYS A 14 0.319 -4.149 4.750 1.00 0.00 C ATOM 220 SG CYS A 14 1.929 -4.878 4.400 1.00 0.00 S ATOM 0 H CYS A 14 1.054 -2.303 3.359 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.301 -4.618 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.440 -3.249 5.353 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.286 -4.844 5.332 1.00 0.00 H new ATOM 0 HG CYS A 14 2.717 -3.971 3.904 1.00 0.00 H new ATOM 226 N VAL A 15 -2.213 -2.627 4.549 1.00 0.00 N ATOM 227 CA VAL A 15 -3.608 -2.422 4.943 1.00 0.00 C ATOM 228 C VAL A 15 -4.517 -2.065 3.786 1.00 0.00 C ATOM 229 O VAL A 15 -5.658 -2.525 3.759 1.00 0.00 O ATOM 230 CB VAL A 15 -3.683 -1.426 6.088 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.393 0.000 5.637 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.072 -1.419 6.728 1.00 0.00 C ATOM 0 H VAL A 15 -1.553 -1.963 4.952 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.994 -3.377 5.299 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.926 -1.749 6.803 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.459 0.673 6.492 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.390 0.051 5.212 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.122 0.299 4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.093 -0.696 7.544 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.816 -1.144 5.980 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.298 -2.412 7.117 1.00 0.00 H new ATOM 242 N LEU A 16 -3.987 -1.351 2.792 1.00 0.00 N ATOM 243 CA LEU A 16 -4.693 -1.091 1.554 1.00 0.00 C ATOM 244 C LEU A 16 -4.962 -2.431 0.857 1.00 0.00 C ATOM 245 O LEU A 16 -6.098 -2.738 0.497 1.00 0.00 O ATOM 246 CB LEU A 16 -3.823 -0.123 0.714 1.00 0.00 C ATOM 247 CG LEU A 16 -4.193 0.023 -0.772 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.533 0.732 -0.941 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.127 0.833 -1.508 1.00 0.00 C ATOM 0 H LEU A 16 -3.054 -0.940 2.831 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.662 -0.616 1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.869 0.864 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.787 -0.456 0.776 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.260 -0.982 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.767 0.820 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.314 0.157 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.477 1.726 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.403 0.928 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.051 1.825 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.166 0.325 -1.430 1.00 0.00 H new ATOM 261 N LEU A 17 -3.933 -3.276 0.744 1.00 0.00 N ATOM 262 CA LEU A 17 -3.991 -4.478 -0.090 1.00 0.00 C ATOM 263 C LEU A 17 -4.920 -5.566 0.463 1.00 0.00 C ATOM 264 O LEU A 17 -5.455 -6.327 -0.345 1.00 0.00 O ATOM 265 CB LEU A 17 -2.579 -4.922 -0.525 1.00 0.00 C ATOM 266 CG LEU A 17 -1.826 -5.927 0.362 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.206 -7.390 0.110 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.319 -5.814 0.113 1.00 0.00 C ATOM 0 H LEU A 17 -3.043 -3.147 1.225 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.494 -4.224 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.659 -5.354 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.962 -4.028 -0.613 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.104 -5.670 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.631 -8.035 0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.270 -7.528 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.987 -7.650 -0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.209 -6.529 0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.106 -6.029 -0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.014 -4.804 0.351 1.00 0.00 H new ATOM 280 N PHE A 18 -5.191 -5.602 1.778 1.00 0.00 N ATOM 281 CA PHE A 18 -6.201 -6.506 2.348 1.00 0.00 C ATOM 282 C PHE A 18 -7.581 -5.874 2.549 1.00 0.00 C ATOM 283 O PHE A 18 -8.611 -6.476 2.257 1.00 0.00 O ATOM 284 CB PHE A 18 -5.720 -7.262 3.590 1.00 0.00 C ATOM 285 CG PHE A 18 -5.203 -6.430 4.744 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.122 -5.813 5.608 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.830 -6.354 5.026 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.679 -5.158 6.769 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.383 -5.703 6.188 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.306 -5.114 7.069 1.00 0.00 C ATOM 0 H PHE A 18 -4.723 -5.013 2.467 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.341 -7.256 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.546 -7.872 3.956 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.929 -7.946 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.177 -5.842 5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.116 -6.797 4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.392 -4.689 7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.326 -5.655 6.405 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.963 -4.630 7.971 1.00 0.00 H new ATOM 300 N SER A 19 -7.635 -4.622 2.999 1.00 0.00 N ATOM 301 CA SER A 19 -8.914 -3.967 3.299 1.00 0.00 C ATOM 302 C SER A 19 -9.775 -3.794 2.038 1.00 0.00 C ATOM 303 O SER A 19 -10.999 -3.927 2.096 1.00 0.00 O ATOM 304 CB SER A 19 -8.642 -2.624 3.962 1.00 0.00 C ATOM 305 OG SER A 19 -7.959 -2.809 5.188 1.00 0.00 O ATOM 0 H SER A 19 -6.814 -4.040 3.165 1.00 0.00 H new ATOM 0 HA SER A 19 -9.480 -4.602 3.981 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.047 -1.997 3.298 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.582 -2.101 4.137 1.00 0.00 H new ATOM 0 HG SER A 19 -6.993 -2.748 5.037 1.00 0.00 H new ATOM 311 N GLN A 20 -9.140 -3.589 0.878 1.00 0.00 N ATOM 312 CA GLN A 20 -9.787 -3.582 -0.439 1.00 0.00 C ATOM 313 C GLN A 20 -10.364 -4.960 -0.801 1.00 0.00 C ATOM 314 O GLN A 20 -11.545 -5.051 -1.139 1.00 0.00 O ATOM 315 CB GLN A 20 -8.773 -3.131 -1.502 1.00 0.00 C ATOM 316 CG GLN A 20 -8.226 -1.714 -1.246 1.00 0.00 C ATOM 317 CD GLN A 20 -9.002 -0.577 -1.880 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.519 -0.673 -2.986 1.00 0.00 O ATOM 319 NE2 GLN A 20 -9.067 0.549 -1.212 1.00 0.00 N ATOM 0 H GLN A 20 -8.136 -3.419 0.828 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.622 -2.882 -0.405 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.942 -3.836 -1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.246 -3.161 -2.484 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.192 -1.548 -0.169 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.199 -1.672 -1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.634 0.622 -0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.551 1.353 -1.613 1.00 0.00 H new ATOM 328 N LEU A 21 -9.565 -6.023 -0.637 1.00 0.00 N ATOM 329 CA LEU A 21 -9.959 -7.439 -0.772 1.00 0.00 C ATOM 330 C LEU A 21 -11.215 -7.784 0.044 1.00 0.00 C ATOM 331 O LEU A 21 -12.050 -8.577 -0.395 1.00 0.00 O ATOM 332 CB LEU A 21 -8.720 -8.323 -0.469 1.00 0.00 C ATOM 333 CG LEU A 21 -8.929 -9.634 0.325 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.766 -10.592 0.054 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.970 -9.413 1.844 1.00 0.00 C ATOM 0 H LEU A 21 -8.580 -5.918 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.270 -7.646 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.256 -8.582 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.003 -7.713 0.080 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.886 -10.037 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.916 -11.515 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.722 -10.818 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.831 -10.126 0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.119 -10.369 2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.029 -8.973 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.791 -8.741 2.092 1.00 0.00 H new ATOM 347 N SER A 22 -11.368 -7.162 1.210 1.00 0.00 N ATOM 348 CA SER A 22 -12.462 -7.436 2.138 1.00 0.00 C ATOM 349 C SER A 22 -13.730 -6.641 1.785 1.00 0.00 C ATOM 350 O SER A 22 -14.846 -7.144 1.921 1.00 0.00 O ATOM 351 CB SER A 22 -11.982 -7.048 3.535 1.00 0.00 C ATOM 352 OG SER A 22 -12.856 -7.561 4.518 1.00 0.00 O ATOM 0 H SER A 22 -10.726 -6.442 1.542 1.00 0.00 H new ATOM 0 HA SER A 22 -12.725 -8.492 2.083 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.975 -7.431 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.928 -5.963 3.619 1.00 0.00 H new ATOM 0 HG SER A 22 -12.534 -7.305 5.408 1.00 0.00 H new ATOM 358 N SER A 23 -13.565 -5.409 1.289 1.00 0.00 N ATOM 359 CA SER A 23 -14.647 -4.428 1.076 1.00 0.00 C ATOM 360 C SER A 23 -15.760 -4.887 0.123 1.00 0.00 C ATOM 361 O SER A 23 -16.877 -4.365 0.167 1.00 0.00 O ATOM 362 CB SER A 23 -14.023 -3.096 0.635 1.00 0.00 C ATOM 363 OG SER A 23 -14.985 -2.102 0.340 1.00 0.00 O ATOM 0 H SER A 23 -12.650 -5.052 1.015 1.00 0.00 H new ATOM 0 HA SER A 23 -15.164 -4.308 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.364 -2.732 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.404 -3.266 -0.246 1.00 0.00 H new ATOM 0 HG SER A 23 -14.788 -1.705 -0.534 1.00 0.00 H new ATOM 369 N VAL A 24 -15.510 -5.907 -0.702 1.00 0.00 N ATOM 370 CA VAL A 24 -16.514 -6.548 -1.531 1.00 0.00 C ATOM 371 C VAL A 24 -17.628 -7.214 -0.729 1.00 0.00 C ATOM 372 O VAL A 24 -18.776 -6.773 -0.794 1.00 0.00 O ATOM 373 CB VAL A 24 -15.842 -7.457 -2.580 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.715 -6.739 -3.341 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.269 -8.783 -2.057 1.00 0.00 C ATOM 0 H VAL A 24 -14.581 -6.314 -0.809 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.042 -5.772 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.678 -7.698 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.274 -7.422 -4.068 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.122 -5.871 -3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.949 -6.415 -2.636 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.822 -9.337 -2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.508 -8.579 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -16.069 -9.375 -1.613 1.00 0.00 H new ATOM 385 N LYS A 25 -17.298 -8.198 0.108 1.00 0.00 N ATOM 386 CA LYS A 25 -18.270 -8.974 0.889 1.00 0.00 C ATOM 387 C LYS A 25 -18.602 -8.358 2.247 1.00 0.00 C ATOM 388 O LYS A 25 -19.485 -8.847 2.955 1.00 0.00 O ATOM 389 CB LYS A 25 -17.768 -10.424 1.023 1.00 0.00 C ATOM 390 CG LYS A 25 -16.474 -10.529 1.847 1.00 0.00 C ATOM 391 CD LYS A 25 -15.918 -11.953 1.857 1.00 0.00 C ATOM 392 CE LYS A 25 -14.660 -11.950 2.726 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.015 -13.279 2.785 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.332 -8.485 0.267 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.214 -8.962 0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.543 -11.031 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.596 -10.838 0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.726 -9.850 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.668 -10.208 2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.656 -12.650 2.254 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.683 -12.280 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.951 -11.222 2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.919 -11.629 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.167 -13.227 3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.681 -13.971 3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.743 -13.576 1.826 1.00 0.00 H new ATOM 407 N ALA A 26 -17.866 -7.317 2.627 1.00 0.00 N ATOM 408 CA ALA A 26 -17.761 -6.848 4.014 1.00 0.00 C ATOM 409 C ALA A 26 -17.418 -5.354 4.120 1.00 0.00 C ATOM 410 O ALA A 26 -17.389 -4.634 3.116 1.00 0.00 O ATOM 411 CB ALA A 26 -16.716 -7.735 4.721 1.00 0.00 C ATOM 0 H ALA A 26 -17.315 -6.763 1.972 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.731 -6.939 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.610 -7.416 5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -17.042 -8.775 4.693 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.756 -7.642 4.213 1.00 0.00 H new ATOM 417 N ARG A 27 -17.171 -4.883 5.352 1.00 0.00 N ATOM 418 CA ARG A 27 -16.754 -3.501 5.627 1.00 0.00 C ATOM 419 C ARG A 27 -15.381 -3.123 5.068 1.00 0.00 C ATOM 420 O ARG A 27 -15.281 -2.054 4.468 1.00 0.00 O ATOM 421 CB ARG A 27 -16.870 -3.176 7.126 1.00 0.00 C ATOM 422 CG ARG A 27 -18.336 -3.150 7.588 1.00 0.00 C ATOM 423 CD ARG A 27 -18.576 -2.087 8.667 1.00 0.00 C ATOM 424 NE ARG A 27 -18.637 -0.725 8.092 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.488 0.235 8.404 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.498 0.061 9.204 1.00 0.00 N ATOM 427 NH2 ARG A 27 -19.360 1.437 7.923 1.00 0.00 N ATOM 0 H ARG A 27 -17.256 -5.456 6.192 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.455 -2.873 5.077 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.319 -3.918 7.703 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.408 -2.209 7.326 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.983 -2.952 6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.612 -4.130 7.976 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -19.508 -2.303 9.189 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.777 -2.134 9.407 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.945 -0.503 7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.664 -0.853 9.625 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.125 0.839 9.411 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -18.590 1.654 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.030 2.163 8.178 1.00 0.00 H new ATOM 441 N GLY A 28 -14.366 -3.979 5.221 1.00 0.00 N ATOM 442 CA GLY A 28 -13.044 -3.813 4.598 1.00 0.00 C ATOM 443 C GLY A 28 -12.412 -2.438 4.869 1.00 0.00 C ATOM 444 O GLY A 28 -12.147 -2.087 6.018 1.00 0.00 O ATOM 0 H GLY A 28 -14.439 -4.822 5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.376 -4.591 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.137 -3.957 3.521 1.00 0.00 H new ATOM 448 N ILE A 29 -12.195 -1.673 3.793 1.00 0.00 N ATOM 449 CA ILE A 29 -11.634 -0.309 3.743 1.00 0.00 C ATOM 450 C ILE A 29 -12.101 0.623 4.883 1.00 0.00 C ATOM 451 O ILE A 29 -13.301 0.738 5.160 1.00 0.00 O ATOM 452 CB ILE A 29 -11.940 0.329 2.361 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.360 -0.480 1.175 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.397 1.763 2.260 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.054 -0.160 -0.156 1.00 0.00 C ATOM 0 H ILE A 29 -12.423 -2.014 2.859 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.559 -0.419 3.888 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.028 0.329 2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.294 -0.270 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.458 -1.545 1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.632 2.173 1.278 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.857 2.381 3.031 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.316 1.753 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.607 -0.756 -0.952 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.115 -0.396 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.933 0.899 -0.384 1.00 0.00 H new ATOM 467 N LYS A 30 -11.144 1.357 5.468 1.00 0.00 N ATOM 468 CA LYS A 30 -11.349 2.532 6.335 1.00 0.00 C ATOM 469 C LYS A 30 -10.709 3.774 5.713 1.00 0.00 C ATOM 470 O LYS A 30 -9.511 4.051 5.967 1.00 0.00 O ATOM 471 CB LYS A 30 -10.827 2.267 7.761 1.00 0.00 C ATOM 472 CG LYS A 30 -11.576 1.175 8.543 1.00 0.00 C ATOM 473 CD LYS A 30 -10.812 0.847 9.838 1.00 0.00 C ATOM 474 CE LYS A 30 -11.545 -0.189 10.702 1.00 0.00 C ATOM 475 NZ LYS A 30 -10.670 -0.704 11.780 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -11.412 4.506 4.982 1.00 0.00 O ATOM 0 H LYS A 30 -10.155 1.138 5.345 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.420 2.719 6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.775 1.989 7.699 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.879 3.197 8.328 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.585 1.512 8.780 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.675 0.279 7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.820 0.470 9.587 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.669 1.761 10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.436 0.263 11.138 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.880 -1.016 10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.192 -1.402 12.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.832 -1.156 11.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.370 0.083 12.390 1.00 0.00 H new TER 490 LYS A 30