USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 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: A 3 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB3 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 12 DAL H : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 20 DBB H : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 180:sc= 0.0047 USER MOD Single : A 6 LYS NZ :NH3+ -114:sc= -0.304 (180deg=-1.63) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= 1.23 (180deg=0.261) USER MOD Single : A 13 LYS NZ :NH3+ -168:sc=-0.00299 (180deg=-0.154) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0599 (180deg=-0.423) USER MOD Single : A 26 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0.018) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc=-0.000355 (180deg=-0.126) USER MOD Single : A 31 LYS NZ :NH3+ 168:sc= -0.0209 (180deg=-0.184) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -5.244 14.242 -6.198 1.00 10.75 C HETATM 2 O 2OP A 1 -4.090 14.511 -5.857 1.00 10.89 O HETATM 3 CB 2OP A 1 -5.480 13.814 -8.656 1.00 11.39 C HETATM 4 OHN 2OP A 1 -6.796 12.597 -7.039 1.00 11.41 O HETATM 5 CA 2OP A 1 -5.512 13.192 -7.265 1.00 11.16 C HETATM 0 HHN 2OP A 1 -6.969 11.922 -7.728 1.00 11.41 H new HETATM 0 HB3 2OP A 1 -6.244 14.589 -8.726 1.00 11.39 H new HETATM 0 HB2 2OP A 1 -4.499 14.254 -8.835 1.00 11.39 H new HETATM 0 HB1 2OP A 1 -5.674 13.045 -9.403 1.00 11.39 H new HETATM 0 HA 2OP A 1 -4.734 12.431 -7.206 1.00 11.16 H new ATOM 11 N ALA A 2 -6.328 14.825 -5.682 1.00 10.47 N ATOM 12 CA ALA A 2 -6.272 15.847 -4.634 1.00 10.32 C ATOM 13 C ALA A 2 -5.589 17.120 -5.126 1.00 9.54 C ATOM 14 O ALA A 2 -6.253 18.038 -5.609 1.00 9.39 O ATOM 15 CB ALA A 2 -5.595 15.316 -3.373 1.00 10.73 C ATOM 0 H ALA A 2 -7.277 14.600 -5.982 1.00 10.47 H new ATOM 0 HA ALA A 2 -7.301 16.102 -4.379 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -5.570 16.100 -2.616 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -6.154 14.461 -2.992 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -4.577 15.007 -3.609 1.00 10.73 H new HETATM 21 N DHA A 3 -4.267 17.172 -5.008 1.00 9.30 N HETATM 22 CA DHA A 3 -3.589 18.286 -5.414 1.00 8.83 C HETATM 23 CB DHA A 3 -3.582 19.385 -4.651 1.00 9.43 C HETATM 24 C DHA A 3 -2.836 18.293 -6.740 1.00 7.89 C HETATM 25 O DHA A 3 -3.379 17.896 -7.770 1.00 7.61 O HETATM 0 HB2 DHA A 3 -3.040 20.272 -4.978 1.00 9.43 H new HETATM 0 HB1 DHA A 3 -4.118 19.393 -3.702 1.00 9.43 H new ATOM 29 N ILE A 4 -1.591 18.744 -6.703 1.00 7.68 N ATOM 30 CA ILE A 4 -0.749 18.745 -7.886 1.00 7.07 C ATOM 31 C ILE A 4 -0.079 17.389 -8.042 1.00 6.34 C ATOM 32 O ILE A 4 0.924 17.101 -7.392 1.00 6.50 O ATOM 33 CB ILE A 4 0.342 19.836 -7.831 1.00 7.70 C ATOM 34 CG1 ILE A 4 -0.292 21.207 -7.597 1.00 8.23 C ATOM 35 CG2 ILE A 4 1.156 19.836 -9.118 1.00 8.17 C ATOM 36 CD1 ILE A 4 0.718 22.328 -7.479 1.00 9.02 C ATOM 0 H ILE A 4 -1.143 19.114 -5.865 1.00 7.68 H new ATOM 0 HA ILE A 4 -1.395 18.957 -8.738 1.00 7.07 H new ATOM 0 HB ILE A 4 1.013 19.619 -7.000 1.00 7.70 H new ATOM 0 HG12 ILE A 4 -0.974 21.428 -8.418 1.00 8.23 H new ATOM 0 HG13 ILE A 4 -0.891 21.171 -6.687 1.00 8.23 H new ATOM 0 HG21 ILE A 4 1.921 20.610 -9.065 1.00 8.17 H new ATOM 0 HG22 ILE A 4 1.632 18.864 -9.248 1.00 8.17 H new ATOM 0 HG23 ILE A 4 0.498 20.034 -9.964 1.00 8.17 H new ATOM 0 HD11 ILE A 4 0.197 23.271 -7.314 1.00 9.02 H new ATOM 0 HD12 ILE A 4 1.385 22.130 -6.640 1.00 9.02 H new ATOM 0 HD13 ILE A 4 1.300 22.391 -8.398 1.00 9.02 H new ATOM 48 N VAL A 5 -0.655 16.546 -8.877 1.00 5.86 N ATOM 49 CA VAL A 5 -0.085 15.239 -9.131 1.00 5.39 C ATOM 50 C VAL A 5 0.812 15.279 -10.366 1.00 4.84 C ATOM 51 O VAL A 5 0.345 15.402 -11.498 1.00 5.05 O ATOM 52 CB VAL A 5 -1.178 14.148 -9.267 1.00 5.80 C ATOM 53 CG1 VAL A 5 -2.217 14.526 -10.315 1.00 6.13 C ATOM 54 CG2 VAL A 5 -0.553 12.796 -9.584 1.00 6.12 C ATOM 0 H VAL A 5 -1.515 16.743 -9.389 1.00 5.86 H new ATOM 0 HA VAL A 5 0.526 14.970 -8.269 1.00 5.39 H new ATOM 0 HB VAL A 5 -1.692 14.072 -8.309 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -2.968 13.739 -10.384 1.00 6.13 H new ATOM 0 HG12 VAL A 5 -2.698 15.462 -10.030 1.00 6.13 H new ATOM 0 HG13 VAL A 5 -1.730 14.648 -11.282 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -1.338 12.045 -9.675 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -0.002 12.861 -10.522 1.00 6.12 H new ATOM 0 HG23 VAL A 5 0.129 12.513 -8.782 1.00 6.12 H new ATOM 64 N LYS A 6 2.108 15.210 -10.125 1.00 4.59 N ATOM 65 CA LYS A 6 3.095 15.282 -11.194 1.00 4.51 C ATOM 66 C LYS A 6 3.793 13.934 -11.355 1.00 4.14 C ATOM 67 O LYS A 6 4.774 13.805 -12.096 1.00 4.24 O ATOM 68 CB LYS A 6 4.107 16.394 -10.891 1.00 4.97 C ATOM 69 CG LYS A 6 4.919 16.161 -9.625 1.00 5.35 C ATOM 70 CD LYS A 6 5.664 17.416 -9.174 1.00 5.83 C ATOM 71 CE LYS A 6 6.637 17.940 -10.226 1.00 6.35 C ATOM 72 NZ LYS A 6 5.976 18.816 -11.229 1.00 7.12 N ATOM 0 H LYS A 6 2.507 15.103 -9.192 1.00 4.59 H new ATOM 0 HA LYS A 6 2.595 15.518 -12.133 1.00 4.51 H new ATOM 0 HB2 LYS A 6 4.789 16.491 -11.736 1.00 4.97 H new ATOM 0 HB3 LYS A 6 3.575 17.341 -10.801 1.00 4.97 H new ATOM 0 HG2 LYS A 6 4.255 15.829 -8.827 1.00 5.35 H new ATOM 0 HG3 LYS A 6 5.636 15.358 -9.799 1.00 5.35 H new ATOM 0 HD2 LYS A 6 4.941 18.196 -8.935 1.00 5.83 H new ATOM 0 HD3 LYS A 6 6.211 17.198 -8.257 1.00 5.83 H new ATOM 0 HE2 LYS A 6 7.435 18.496 -9.733 1.00 6.35 H new ATOM 0 HE3 LYS A 6 7.104 17.097 -10.736 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 6.001 18.356 -12.162 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 4.987 18.979 -10.950 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 6.476 19.726 -11.278 1.00 7.12 H new HETATM 86 N DBU A 7 3.263 12.935 -10.659 1.00 4.16 N HETATM 87 CA DBU A 7 3.791 11.675 -10.754 1.00 4.09 C HETATM 88 CB DBU A 7 3.116 10.717 -11.415 1.00 4.81 C HETATM 89 CG DBU A 7 1.793 11.048 -12.039 1.00 5.68 C HETATM 90 C DBU A 7 5.135 11.338 -10.124 1.00 3.54 C HETATM 91 O DBU A 7 5.268 11.302 -8.895 1.00 3.86 O HETATM 0 HG3 DBU A 7 1.100 11.382 -11.267 1.00 5.68 H new HETATM 0 HG2 DBU A 7 1.926 11.841 -12.775 1.00 5.68 H new HETATM 0 HG1 DBU A 7 1.390 10.162 -12.529 1.00 5.68 H new HETATM 0 HB DBU A 7 3.527 9.711 -11.496 1.00 4.81 H new HETATM 97 N DBU A 8 6.128 11.094 -10.963 1.00 3.20 N HETATM 98 CA DBU A 8 7.356 10.745 -10.474 1.00 3.28 C HETATM 99 CB DBU A 8 8.341 11.654 -10.410 1.00 4.07 C HETATM 100 CG DBU A 8 8.076 13.049 -10.877 1.00 4.67 C HETATM 101 C DBU A 8 7.617 9.323 -10.003 1.00 3.03 C HETATM 102 O DBU A 8 8.011 8.465 -10.785 1.00 3.43 O HETATM 0 HG3 DBU A 8 7.790 13.032 -11.929 1.00 4.67 H new HETATM 0 HG2 DBU A 8 7.268 13.483 -10.288 1.00 4.67 H new HETATM 0 HG1 DBU A 8 8.977 13.651 -10.755 1.00 4.67 H new HETATM 0 HB DBU A 8 9.322 11.379 -10.022 1.00 4.07 H new ATOM 108 N ILE A 9 7.363 9.080 -8.727 1.00 2.97 N ATOM 109 CA ILE A 9 7.607 7.773 -8.125 1.00 3.26 C ATOM 110 C ILE A 9 6.589 6.747 -8.631 1.00 2.87 C ATOM 111 O ILE A 9 5.385 7.011 -8.649 1.00 3.04 O ATOM 112 CB ILE A 9 7.553 7.850 -6.588 1.00 4.20 C ATOM 113 CG1 ILE A 9 8.597 8.849 -6.076 1.00 4.95 C ATOM 114 CG2 ILE A 9 7.778 6.475 -5.972 1.00 4.84 C ATOM 115 CD1 ILE A 9 8.570 9.048 -4.576 1.00 5.93 C ATOM 0 H ILE A 9 6.985 9.774 -8.082 1.00 2.97 H new ATOM 0 HA ILE A 9 8.607 7.455 -8.419 1.00 3.26 H new ATOM 0 HB ILE A 9 6.563 8.195 -6.290 1.00 4.20 H new ATOM 0 HG12 ILE A 9 9.589 8.506 -6.369 1.00 4.95 H new ATOM 0 HG13 ILE A 9 8.435 9.810 -6.563 1.00 4.95 H new ATOM 0 HG21 ILE A 9 7.736 6.552 -4.886 1.00 4.84 H new ATOM 0 HG22 ILE A 9 7.004 5.790 -6.318 1.00 4.84 H new ATOM 0 HG23 ILE A 9 8.756 6.098 -6.271 1.00 4.84 H new ATOM 0 HD11 ILE A 9 9.337 9.768 -4.291 1.00 5.93 H new ATOM 0 HD12 ILE A 9 7.591 9.422 -4.276 1.00 5.93 H new ATOM 0 HD13 ILE A 9 8.763 8.097 -4.079 1.00 5.93 H new ATOM 127 N LYS A 10 7.077 5.584 -9.043 1.00 3.00 N ATOM 128 CA LYS A 10 6.212 4.536 -9.563 1.00 3.16 C ATOM 129 C LYS A 10 5.919 3.501 -8.482 1.00 2.99 C ATOM 130 O LYS A 10 6.781 3.194 -7.653 1.00 3.33 O ATOM 131 CB LYS A 10 6.857 3.854 -10.775 1.00 4.04 C ATOM 132 CG LYS A 10 7.221 4.808 -11.903 1.00 4.71 C ATOM 133 CD LYS A 10 6.009 5.573 -12.406 1.00 5.57 C ATOM 134 CE LYS A 10 6.361 6.469 -13.585 1.00 6.49 C ATOM 135 NZ LYS A 10 7.418 7.461 -13.245 1.00 7.12 N ATOM 0 H LYS A 10 8.068 5.344 -9.027 1.00 3.00 H new ATOM 0 HA LYS A 10 5.275 4.995 -9.877 1.00 3.16 H new ATOM 0 HB2 LYS A 10 7.757 3.333 -10.449 1.00 4.04 H new ATOM 0 HB3 LYS A 10 6.173 3.098 -11.160 1.00 4.04 H new ATOM 0 HG2 LYS A 10 7.977 5.512 -11.554 1.00 4.71 H new ATOM 0 HG3 LYS A 10 7.664 4.247 -12.726 1.00 4.71 H new ATOM 0 HD2 LYS A 10 5.231 4.869 -12.703 1.00 5.57 H new ATOM 0 HD3 LYS A 10 5.599 6.179 -11.598 1.00 5.57 H new ATOM 0 HE2 LYS A 10 6.699 5.853 -14.419 1.00 6.49 H new ATOM 0 HE3 LYS A 10 5.466 6.995 -13.919 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 7.326 8.292 -13.863 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 7.313 7.754 -12.253 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 8.355 7.030 -13.381 1.00 7.12 H new ATOM 149 N ALA A 11 4.704 2.971 -8.486 1.00 3.02 N ATOM 150 CA ALA A 11 4.321 1.945 -7.527 1.00 3.25 C ATOM 151 C ALA A 11 4.773 0.569 -7.998 1.00 2.81 C ATOM 152 O ALA A 11 4.422 0.134 -9.100 1.00 3.21 O ATOM 153 CB ALA A 11 2.816 1.963 -7.303 1.00 4.37 C ATOM 0 H ALA A 11 3.968 3.234 -9.141 1.00 3.02 H new ATOM 0 HA ALA A 11 4.816 2.161 -6.580 1.00 3.25 H new ATOM 0 HB1 ALA A 11 2.546 1.190 -6.583 1.00 4.37 H new ATOM 0 HB2 ALA A 11 2.517 2.938 -6.918 1.00 4.37 H new ATOM 0 HB3 ALA A 11 2.305 1.774 -8.247 1.00 4.37 H new HETATM 159 N DAL A 12 5.560 -0.109 -7.180 1.00 2.53 N HETATM 160 CA DAL A 12 6.068 -1.425 -7.524 1.00 2.50 C HETATM 161 C DAL A 12 7.584 -1.443 -7.388 1.00 2.71 C HETATM 162 O DAL A 12 8.122 -1.485 -6.279 1.00 3.27 O HETATM 163 CB DAL A 12 5.421 -2.502 -6.644 1.00 2.64 C HETATM 0 HB2 DAL A 12 4.341 -2.492 -6.791 1.00 2.64 H new HETATM 0 HB1 DAL A 12 5.815 -3.481 -6.918 1.00 2.64 H new HETATM 0 HA DAL A 12 5.810 -1.646 -8.560 1.00 2.50 H new ATOM 168 N LYS A 13 8.253 -1.347 -8.527 1.00 3.03 N ATOM 169 CA LYS A 13 9.710 -1.378 -8.606 1.00 3.96 C ATOM 170 C LYS A 13 10.263 -2.704 -8.073 1.00 4.18 C ATOM 171 O LYS A 13 10.551 -3.616 -8.850 1.00 4.91 O ATOM 172 CB LYS A 13 10.328 -0.192 -7.856 1.00 4.62 C ATOM 173 CG LYS A 13 9.787 1.162 -8.290 1.00 5.29 C ATOM 174 CD LYS A 13 9.994 1.403 -9.779 1.00 5.91 C ATOM 175 CE LYS A 13 11.464 1.561 -10.133 1.00 6.40 C ATOM 176 NZ LYS A 13 12.056 2.784 -9.538 1.00 7.20 N ATOM 0 H LYS A 13 7.797 -1.244 -9.434 1.00 3.03 H new ATOM 0 HA LYS A 13 9.986 -1.295 -9.657 1.00 3.96 H new ATOM 0 HB2 LYS A 13 10.150 -0.318 -6.788 1.00 4.62 H new ATOM 0 HB3 LYS A 13 11.408 -0.205 -8.003 1.00 4.62 H new ATOM 0 HG2 LYS A 13 8.724 1.220 -8.057 1.00 5.29 H new ATOM 0 HG3 LYS A 13 10.282 1.950 -7.722 1.00 5.29 H new ATOM 0 HD2 LYS A 13 9.573 0.570 -10.343 1.00 5.91 H new ATOM 0 HD3 LYS A 13 9.451 2.299 -10.080 1.00 5.91 H new ATOM 0 HE2 LYS A 13 12.015 0.687 -9.786 1.00 6.40 H new ATOM 0 HE3 LYS A 13 11.573 1.597 -11.217 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 12.988 2.961 -9.964 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 11.432 3.596 -9.721 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 12.163 2.654 -8.512 1.00 7.20 H new ATOM 190 N LYS A 14 10.392 -2.814 -6.758 1.00 3.94 N ATOM 191 CA LYS A 14 10.913 -4.026 -6.135 1.00 4.48 C ATOM 192 C LYS A 14 10.174 -4.337 -4.844 1.00 3.90 C ATOM 193 O LYS A 14 9.601 -5.421 -4.679 1.00 3.93 O ATOM 194 CB LYS A 14 12.411 -3.887 -5.836 1.00 5.45 C ATOM 195 CG LYS A 14 13.301 -3.991 -7.059 1.00 6.19 C ATOM 196 CD LYS A 14 13.178 -5.351 -7.726 1.00 7.27 C ATOM 197 CE LYS A 14 14.187 -5.515 -8.852 1.00 8.18 C ATOM 198 NZ LYS A 14 15.582 -5.460 -8.343 1.00 8.73 N ATOM 0 H LYS A 14 10.142 -2.077 -6.099 1.00 3.94 H new ATOM 0 HA LYS A 14 10.761 -4.844 -6.839 1.00 4.48 H new ATOM 0 HB2 LYS A 14 12.586 -2.925 -5.354 1.00 5.45 H new ATOM 0 HB3 LYS A 14 12.701 -4.659 -5.123 1.00 5.45 H new ATOM 0 HG2 LYS A 14 13.034 -3.210 -7.771 1.00 6.19 H new ATOM 0 HG3 LYS A 14 14.338 -3.819 -6.771 1.00 6.19 H new ATOM 0 HD2 LYS A 14 13.329 -6.136 -6.984 1.00 7.27 H new ATOM 0 HD3 LYS A 14 12.169 -5.474 -8.120 1.00 7.27 H new ATOM 0 HE2 LYS A 14 14.020 -6.467 -9.357 1.00 8.18 H new ATOM 0 HE3 LYS A 14 14.038 -4.730 -9.594 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 16.226 -5.869 -9.050 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 15.848 -4.471 -8.164 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 15.650 -6.002 -7.458 1.00 8.73 H new ATOM 212 N LEU A 15 10.177 -3.382 -3.926 1.00 3.89 N ATOM 213 CA LEU A 15 9.654 -3.614 -2.589 1.00 3.83 C ATOM 214 C LEU A 15 8.181 -3.247 -2.492 1.00 3.02 C ATOM 215 O LEU A 15 7.820 -2.183 -1.995 1.00 3.44 O ATOM 216 CB LEU A 15 10.475 -2.850 -1.545 1.00 4.58 C ATOM 217 CG LEU A 15 11.949 -3.260 -1.460 1.00 5.64 C ATOM 218 CD1 LEU A 15 12.656 -2.486 -0.353 1.00 6.37 C ATOM 219 CD2 LEU A 15 12.072 -4.759 -1.217 1.00 6.32 C ATOM 0 H LEU A 15 10.536 -2.440 -4.083 1.00 3.89 H new ATOM 0 HA LEU A 15 9.740 -4.681 -2.382 1.00 3.83 H new ATOM 0 HB2 LEU A 15 10.421 -1.785 -1.770 1.00 4.58 H new ATOM 0 HB3 LEU A 15 10.016 -2.993 -0.567 1.00 4.58 H new ATOM 0 HG LEU A 15 12.427 -3.021 -2.410 1.00 5.64 H new ATOM 0 HD11 LEU A 15 13.702 -2.790 -0.307 1.00 6.37 H new ATOM 0 HD12 LEU A 15 12.598 -1.418 -0.561 1.00 6.37 H new ATOM 0 HD13 LEU A 15 12.175 -2.696 0.602 1.00 6.37 H new ATOM 0 HD21 LEU A 15 13.125 -5.033 -1.159 1.00 6.32 H new ATOM 0 HD22 LEU A 15 11.578 -5.018 -0.280 1.00 6.32 H new ATOM 0 HD23 LEU A 15 11.601 -5.300 -2.037 1.00 6.32 H new ATOM 231 N CYS A 16 7.337 -4.123 -3.000 1.00 2.39 N ATOM 232 CA CYS A 16 5.904 -4.019 -2.779 1.00 2.19 C ATOM 233 C CYS A 16 5.415 -5.299 -2.115 1.00 2.67 C ATOM 234 O CYS A 16 4.213 -5.570 -2.047 1.00 3.24 O ATOM 235 CB CYS A 16 5.165 -3.780 -4.100 1.00 2.35 C ATOM 236 SG CYS A 16 5.540 -2.194 -4.866 1.00 2.48 S ATOM 0 H CYS A 16 7.618 -4.919 -3.572 1.00 2.39 H new ATOM 0 HA CYS A 16 5.699 -3.168 -2.129 1.00 2.19 H new ATOM 0 HB2 CYS A 16 5.419 -4.579 -4.797 1.00 2.35 H new ATOM 0 HB3 CYS A 16 4.092 -3.842 -3.921 1.00 2.35 H new ATOM 241 N ARG A 17 6.370 -6.074 -1.605 1.00 3.07 N ATOM 242 CA ARG A 17 6.077 -7.342 -0.960 1.00 3.96 C ATOM 243 C ARG A 17 5.432 -7.100 0.389 1.00 4.14 C ATOM 244 O ARG A 17 6.108 -6.745 1.358 1.00 4.92 O ATOM 245 CB ARG A 17 7.354 -8.170 -0.786 1.00 4.72 C ATOM 246 CG ARG A 17 8.080 -8.458 -2.091 1.00 4.91 C ATOM 247 CD ARG A 17 7.185 -9.161 -3.094 1.00 5.64 C ATOM 248 NE ARG A 17 7.918 -9.558 -4.289 1.00 6.08 N ATOM 249 CZ ARG A 17 7.446 -9.463 -5.532 1.00 6.71 C ATOM 250 NH1 ARG A 17 6.249 -8.935 -5.753 1.00 6.95 N ATOM 251 NH2 ARG A 17 8.183 -9.895 -6.542 1.00 7.35 N ATOM 0 H ARG A 17 7.362 -5.838 -1.629 1.00 3.07 H new ATOM 0 HA ARG A 17 5.387 -7.899 -1.594 1.00 3.96 H new ATOM 0 HB2 ARG A 17 8.030 -7.642 -0.114 1.00 4.72 H new ATOM 0 HB3 ARG A 17 7.101 -9.115 -0.305 1.00 4.72 H new ATOM 0 HG2 ARG A 17 8.441 -7.523 -2.520 1.00 4.91 H new ATOM 0 HG3 ARG A 17 8.956 -9.076 -1.891 1.00 4.91 H new ATOM 0 HD2 ARG A 17 6.742 -10.042 -2.630 1.00 5.64 H new ATOM 0 HD3 ARG A 17 6.364 -8.501 -3.374 1.00 5.64 H new ATOM 0 HE ARG A 17 8.858 -9.935 -4.166 1.00 6.08 H new ATOM 0 HH11 ARG A 17 5.687 -8.600 -4.970 1.00 6.95 H new ATOM 0 HH12 ARG A 17 5.891 -8.864 -6.705 1.00 6.95 H new ATOM 0 HH21 ARG A 17 9.104 -10.297 -6.366 1.00 7.35 H new ATOM 0 HH22 ARG A 17 7.830 -9.827 -7.497 1.00 7.35 H new ATOM 265 N GLY A 18 4.127 -7.277 0.441 1.00 3.74 N ATOM 266 CA GLY A 18 3.383 -7.034 1.662 1.00 4.13 C ATOM 267 C GLY A 18 2.267 -6.041 1.442 1.00 3.47 C ATOM 268 O GLY A 18 1.364 -5.905 2.272 1.00 3.77 O ATOM 0 H GLY A 18 3.559 -7.588 -0.347 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.969 -7.973 2.030 1.00 4.13 H new ATOM 0 HA3 GLY A 18 4.058 -6.660 2.432 1.00 4.13 H new ATOM 272 N PHE A 19 2.332 -5.345 0.318 1.00 2.98 N ATOM 273 CA PHE A 19 1.304 -4.390 -0.035 1.00 2.82 C ATOM 274 C PHE A 19 0.169 -5.105 -0.753 1.00 2.44 C ATOM 275 O PHE A 19 0.379 -6.149 -1.379 1.00 2.82 O ATOM 276 CB PHE A 19 1.888 -3.276 -0.911 1.00 3.43 C ATOM 277 CG PHE A 19 0.922 -2.162 -1.199 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.444 -1.364 -0.170 1.00 4.57 C ATOM 279 CD2 PHE A 19 0.491 -1.914 -2.491 1.00 4.44 C ATOM 280 CE1 PHE A 19 -0.448 -0.340 -0.425 1.00 5.44 C ATOM 281 CE2 PHE A 19 -0.401 -0.891 -2.755 1.00 5.34 C ATOM 282 CZ PHE A 19 -0.870 -0.103 -1.717 1.00 5.79 C ATOM 0 H PHE A 19 3.087 -5.426 -0.363 1.00 2.98 H new ATOM 0 HA PHE A 19 0.912 -3.932 0.873 1.00 2.82 H new ATOM 0 HB2 PHE A 19 2.768 -2.863 -0.418 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.223 -3.707 -1.854 1.00 3.43 H new ATOM 0 HD1 PHE A 19 0.773 -1.545 0.843 1.00 4.57 H new ATOM 0 HD2 PHE A 19 0.856 -2.527 -3.302 1.00 4.44 H new ATOM 0 HE1 PHE A 19 -0.814 0.273 0.385 1.00 5.44 H new ATOM 0 HE2 PHE A 19 -0.731 -0.707 -3.767 1.00 5.34 H new ATOM 0 HZ PHE A 19 -1.566 0.697 -1.919 1.00 5.79 H new HETATM 292 N DBB A 20 -1.026 -4.544 -0.669 1.00 2.27 N HETATM 293 CA DBB A 20 -2.203 -5.164 -1.260 1.00 2.37 C HETATM 294 C DBB A 20 -3.212 -5.507 -0.165 1.00 2.35 C HETATM 295 O DBB A 20 -3.997 -6.446 -0.300 1.00 2.88 O HETATM 296 CB DBB A 20 -2.860 -4.249 -2.311 1.00 2.76 C HETATM 297 CG DBB A 20 -2.089 -4.397 -3.620 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.050 -4.105 -3.466 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.128 -5.435 -3.950 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.537 -3.757 -4.380 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.844 -3.212 -1.976 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.884 -6.076 -1.765 1.00 2.37 H new ATOM 304 N LEU A 21 -3.166 -4.748 0.909 1.00 2.48 N ATOM 305 CA LEU A 21 -4.084 -4.940 2.019 1.00 3.21 C ATOM 306 C LEU A 21 -5.145 -3.852 2.011 1.00 3.29 C ATOM 307 O LEU A 21 -4.879 -2.711 2.382 1.00 3.73 O ATOM 308 CB LEU A 21 -3.319 -4.921 3.343 1.00 4.09 C ATOM 309 CG LEU A 21 -2.221 -5.977 3.474 1.00 5.07 C ATOM 310 CD1 LEU A 21 -1.517 -5.836 4.809 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.798 -7.377 3.323 1.00 5.81 C ATOM 0 H LEU A 21 -2.500 -3.987 1.040 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.572 -5.908 1.910 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.871 -3.936 3.471 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -4.030 -5.056 4.158 1.00 4.09 H new ATOM 0 HG LEU A 21 -1.495 -5.821 2.676 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -0.737 -6.593 4.891 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -1.069 -4.845 4.881 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.238 -5.968 5.616 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -1.999 -8.112 3.420 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -3.545 -7.548 4.098 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.264 -7.475 2.343 1.00 5.81 H new HETATM 323 N DBB A 22 -6.340 -4.199 1.562 1.00 3.32 N HETATM 324 CA DBB A 22 -7.424 -3.237 1.490 1.00 3.70 C HETATM 325 C DBB A 22 -7.475 -2.597 0.101 1.00 3.47 C HETATM 326 O DBB A 22 -8.084 -1.543 -0.082 1.00 4.09 O HETATM 327 CB DBB A 22 -8.780 -3.892 1.827 1.00 4.22 C HETATM 328 CG DBB A 22 -9.487 -3.039 2.874 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.871 -2.980 3.771 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.648 -2.036 2.478 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.448 -3.490 3.122 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.628 -4.904 2.203 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.233 -2.461 2.232 1.00 3.70 H new ATOM 335 N CYS A 23 -6.810 -3.232 -0.845 1.00 3.04 N ATOM 336 CA CYS A 23 -6.784 -2.748 -2.218 1.00 3.51 C ATOM 337 C CYS A 23 -7.804 -3.506 -3.070 1.00 4.08 C ATOM 338 O CYS A 23 -8.827 -2.955 -3.473 1.00 4.80 O ATOM 339 CB CYS A 23 -5.370 -2.897 -2.791 1.00 3.47 C ATOM 340 SG CYS A 23 -4.649 -4.531 -2.518 1.00 3.21 S ATOM 0 H CYS A 23 -6.277 -4.088 -0.690 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.055 -1.692 -2.232 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.398 -2.695 -3.862 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.723 -2.144 -2.341 1.00 3.47 H new ATOM 345 N GLY A 24 -7.538 -4.784 -3.306 1.00 4.12 N ATOM 346 CA GLY A 24 -8.460 -5.607 -4.061 1.00 5.01 C ATOM 347 C GLY A 24 -9.346 -6.425 -3.152 1.00 5.20 C ATOM 348 O GLY A 24 -9.715 -7.553 -3.469 1.00 5.95 O ATOM 0 H GLY A 24 -6.698 -5.266 -2.987 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.077 -4.973 -4.698 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.900 -6.272 -4.719 1.00 5.01 H new ATOM 352 N CYS A 25 -9.695 -5.846 -2.016 1.00 4.80 N ATOM 353 CA CYS A 25 -10.485 -6.533 -0.998 1.00 5.27 C ATOM 354 C CYS A 25 -11.979 -6.347 -1.214 1.00 5.75 C ATOM 355 O CYS A 25 -12.805 -6.878 -0.469 1.00 5.70 O ATOM 356 CB CYS A 25 -10.098 -6.002 0.368 1.00 5.09 C ATOM 357 SG CYS A 25 -9.836 -4.214 0.380 1.00 4.54 S ATOM 0 H CYS A 25 -9.442 -4.889 -1.770 1.00 4.80 H new ATOM 0 HA CYS A 25 -10.275 -7.600 -1.068 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -10.879 -6.254 1.085 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.187 -6.500 0.701 1.00 5.09 H new ATOM 362 N HIS A 26 -12.305 -5.602 -2.239 1.00 6.47 N ATOM 363 CA HIS A 26 -13.693 -5.276 -2.544 1.00 7.10 C ATOM 364 C HIS A 26 -14.361 -6.437 -3.259 1.00 7.73 C ATOM 365 O HIS A 26 -15.404 -6.932 -2.834 1.00 8.28 O ATOM 366 CB HIS A 26 -13.787 -4.017 -3.405 1.00 7.46 C ATOM 367 CG HIS A 26 -13.220 -2.787 -2.765 1.00 7.74 C ATOM 368 ND1 HIS A 26 -13.998 -1.839 -2.133 1.00 8.20 N ATOM 369 CD2 HIS A 26 -11.945 -2.342 -2.678 1.00 7.97 C ATOM 370 CE1 HIS A 26 -13.224 -0.868 -1.685 1.00 8.66 C ATOM 371 NE2 HIS A 26 -11.978 -1.152 -2.003 1.00 8.54 N ATOM 0 H HIS A 26 -11.628 -5.202 -2.888 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.208 -5.088 -1.602 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.267 -4.195 -4.346 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.834 -3.835 -3.649 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -11.066 -2.834 -3.068 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -13.556 0.009 -1.149 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -11.166 -0.576 -1.781 1.00 8.54 H new ATOM 380 N PHE A 27 -13.744 -6.863 -4.348 1.00 7.89 N ATOM 381 CA PHE A 27 -14.272 -7.942 -5.153 1.00 8.71 C ATOM 382 C PHE A 27 -13.141 -8.834 -5.656 1.00 9.22 C ATOM 383 O PHE A 27 -12.283 -8.395 -6.421 1.00 9.22 O ATOM 384 CB PHE A 27 -15.064 -7.374 -6.337 1.00 8.94 C ATOM 385 CG PHE A 27 -15.559 -8.417 -7.302 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.580 -9.282 -6.944 1.00 9.62 C ATOM 387 CD2 PHE A 27 -15.016 -8.523 -8.570 1.00 9.55 C ATOM 388 CE1 PHE A 27 -17.041 -10.241 -7.822 1.00 10.22 C ATOM 389 CE2 PHE A 27 -15.472 -9.481 -9.460 1.00 10.15 C ATOM 390 CZ PHE A 27 -16.460 -10.353 -9.078 1.00 10.49 C ATOM 0 H PHE A 27 -12.868 -6.471 -4.694 1.00 7.89 H new ATOM 0 HA PHE A 27 -14.940 -8.544 -4.536 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.917 -6.814 -5.954 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -14.434 -6.666 -6.875 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -17.022 -9.204 -5.962 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -14.226 -7.850 -8.870 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -17.847 -10.899 -7.535 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -15.051 -9.542 -10.453 1.00 10.15 H new ATOM 0 HZ PHE A 27 -16.786 -11.128 -9.756 1.00 10.49 H new HETATM 400 N DBU A 28 -13.125 -10.069 -5.174 1.00 9.89 N HETATM 401 CA DBU A 28 -12.207 -10.966 -5.655 1.00 10.57 C HETATM 402 CB DBU A 28 -11.120 -11.284 -4.930 1.00 10.98 C HETATM 403 CG DBU A 28 -10.914 -10.642 -3.589 1.00 10.75 C HETATM 404 C DBU A 28 -12.429 -11.630 -7.007 1.00 11.11 C HETATM 405 O DBU A 28 -11.569 -11.593 -7.886 1.00 11.49 O HETATM 0 HG3 DBU A 28 -10.850 -9.561 -3.709 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -11.753 -10.885 -2.937 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -9.990 -11.013 -3.146 1.00 10.75 H new HETATM 0 HB DBU A 28 -10.395 -12.002 -5.313 1.00 10.98 H new ATOM 411 N GLY A 29 -13.606 -12.215 -7.163 1.00 11.33 N ATOM 412 CA GLY A 29 -13.939 -12.911 -8.383 1.00 12.06 C ATOM 413 C GLY A 29 -14.663 -14.205 -8.096 1.00 12.60 C ATOM 414 O GLY A 29 -15.883 -14.211 -7.911 1.00 12.81 O ATOM 0 H GLY A 29 -14.342 -12.218 -6.457 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -14.563 -12.274 -9.009 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -13.029 -13.118 -8.946 1.00 12.06 H new ATOM 418 N LYS A 30 -13.901 -15.292 -8.021 1.00 13.01 N ATOM 419 CA LYS A 30 -14.440 -16.613 -7.721 1.00 13.70 C ATOM 420 C LYS A 30 -15.525 -16.983 -8.729 1.00 14.21 C ATOM 421 O LYS A 30 -16.704 -17.112 -8.392 1.00 14.40 O ATOM 422 CB LYS A 30 -14.989 -16.657 -6.290 1.00 14.03 C ATOM 423 CG LYS A 30 -15.314 -18.061 -5.795 1.00 14.67 C ATOM 424 CD LYS A 30 -15.885 -18.038 -4.387 1.00 14.85 C ATOM 425 CE LYS A 30 -14.884 -17.486 -3.378 1.00 15.39 C ATOM 426 NZ LYS A 30 -13.673 -18.339 -3.267 1.00 15.72 N ATOM 0 H LYS A 30 -12.892 -15.281 -8.167 1.00 13.01 H new ATOM 0 HA LYS A 30 -13.635 -17.344 -7.798 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -14.260 -16.205 -5.618 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -15.891 -16.047 -6.239 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -16.029 -18.530 -6.471 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -14.411 -18.672 -5.813 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -16.789 -17.430 -4.372 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -16.175 -19.048 -4.096 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -14.591 -16.478 -3.673 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -15.361 -17.406 -2.401 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -13.101 -18.026 -2.457 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -13.958 -19.329 -3.127 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -13.112 -18.260 -4.139 1.00 15.72 H new ATOM 440 N LYS A 31 -15.125 -17.114 -9.987 1.00 14.58 N ATOM 441 CA LYS A 31 -16.053 -17.450 -11.046 1.00 15.24 C ATOM 442 C LYS A 31 -15.797 -18.862 -11.539 1.00 15.53 C ATOM 443 O LYS A 31 -14.855 -19.057 -12.335 1.00 15.77 O ATOM 444 CB LYS A 31 -15.932 -16.454 -12.203 1.00 15.70 C ATOM 445 CG LYS A 31 -16.330 -15.037 -11.824 1.00 16.08 C ATOM 446 CD LYS A 31 -16.103 -14.057 -12.960 1.00 16.54 C ATOM 447 CE LYS A 31 -16.988 -14.359 -14.160 1.00 17.12 C ATOM 448 NZ LYS A 31 -18.435 -14.208 -13.837 1.00 17.62 N ATOM 449 OXT LYS A 31 -16.541 -19.776 -11.128 1.00 15.66 O ATOM 0 H LYS A 31 -14.160 -16.991 -10.294 1.00 14.58 H new ATOM 0 HA LYS A 31 -17.066 -17.395 -10.648 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -14.903 -16.450 -12.563 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -16.558 -16.791 -13.029 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -17.381 -15.021 -11.537 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -15.756 -14.721 -10.953 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -16.301 -13.044 -12.610 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -15.057 -14.090 -13.264 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -16.728 -13.690 -14.980 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -16.797 -15.375 -14.505 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -18.990 -14.221 -14.716 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -18.738 -14.992 -13.225 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -18.588 -13.305 -13.344 1.00 17.62 H new TER 463 LYS A 31