USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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 HB1 : 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= -0.468 USER MOD Single : A 6 LYS NZ :NH3+ -170:sc=-0.00263 (180deg=-0.111) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00427) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc=-0.00557 X(o=-0.0056,f=-0.008) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.0133 (180deg=-0.183) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -1.468 18.968 -17.208 1.00 10.75 C HETATM 2 O 2OP A 1 -2.345 18.456 -17.897 1.00 10.89 O HETATM 3 CB 2OP A 1 0.583 19.450 -18.562 1.00 11.39 C HETATM 4 OHN 2OP A 1 0.087 17.223 -17.772 1.00 11.41 O HETATM 5 CA 2OP A 1 -0.007 18.613 -17.438 1.00 11.16 C HETATM 0 HHN 2OP A 1 1.026 16.986 -17.924 1.00 11.41 H new HETATM 0 HB3 2OP A 1 0.028 19.266 -19.482 1.00 11.39 H new HETATM 0 HB2 2OP A 1 0.516 20.507 -18.303 1.00 11.39 H new HETATM 0 HB1 2OP A 1 1.628 19.178 -18.708 1.00 11.39 H new HETATM 0 HA 2OP A 1 0.555 18.820 -16.527 1.00 11.16 H new ATOM 11 N ALA A 2 -1.708 19.833 -16.217 1.00 10.47 N ATOM 12 CA ALA A 2 -3.054 20.288 -15.861 1.00 10.32 C ATOM 13 C ALA A 2 -3.933 19.142 -15.358 1.00 9.54 C ATOM 14 O ALA A 2 -4.633 18.487 -16.140 1.00 9.39 O ATOM 15 CB ALA A 2 -3.720 20.997 -17.040 1.00 10.73 C ATOM 0 H ALA A 2 -0.972 20.238 -15.638 1.00 10.47 H new ATOM 0 HA ALA A 2 -2.945 21.000 -15.043 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -4.718 21.325 -16.750 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -3.123 21.862 -17.329 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -3.794 20.310 -17.883 1.00 10.73 H new HETATM 21 N DHA A 3 -3.882 18.908 -14.049 1.00 9.30 N HETATM 22 CA DHA A 3 -4.679 17.940 -13.497 1.00 8.83 C HETATM 23 CB DHA A 3 -5.646 18.293 -12.643 1.00 9.43 C HETATM 24 C DHA A 3 -4.490 16.466 -13.839 1.00 7.89 C HETATM 25 O DHA A 3 -3.405 15.910 -13.659 1.00 7.61 O HETATM 0 HB2 DHA A 3 -6.286 17.530 -12.198 1.00 9.43 H new HETATM 0 HB1 DHA A 3 -5.795 19.343 -12.392 1.00 9.43 H new ATOM 29 N ILE A 4 -5.547 15.849 -14.337 1.00 7.68 N ATOM 30 CA ILE A 4 -5.540 14.425 -14.626 1.00 7.07 C ATOM 31 C ILE A 4 -5.321 14.160 -16.110 1.00 6.34 C ATOM 32 O ILE A 4 -6.132 14.539 -16.956 1.00 6.50 O ATOM 33 CB ILE A 4 -6.850 13.750 -14.163 1.00 7.70 C ATOM 34 CG1 ILE A 4 -8.072 14.537 -14.655 1.00 8.23 C ATOM 35 CG2 ILE A 4 -6.864 13.625 -12.648 1.00 8.17 C ATOM 36 CD1 ILE A 4 -9.397 13.908 -14.274 1.00 9.02 C ATOM 0 H ILE A 4 -6.428 16.316 -14.551 1.00 7.68 H new ATOM 0 HA ILE A 4 -4.709 13.993 -14.069 1.00 7.07 H new ATOM 0 HB ILE A 4 -6.899 12.751 -14.596 1.00 7.70 H new ATOM 0 HG12 ILE A 4 -8.030 15.548 -14.249 1.00 8.23 H new ATOM 0 HG13 ILE A 4 -8.022 14.627 -15.740 1.00 8.23 H new ATOM 0 HG21 ILE A 4 -7.791 13.148 -12.331 1.00 8.17 H new ATOM 0 HG22 ILE A 4 -6.016 13.021 -12.325 1.00 8.17 H new ATOM 0 HG23 ILE A 4 -6.794 14.616 -12.200 1.00 8.17 H new ATOM 0 HD11 ILE A 4 -10.214 14.520 -14.656 1.00 9.02 H new ATOM 0 HD12 ILE A 4 -9.462 12.908 -14.703 1.00 9.02 H new ATOM 0 HD13 ILE A 4 -9.470 13.842 -13.188 1.00 9.02 H new ATOM 48 N VAL A 5 -4.203 13.528 -16.422 1.00 5.86 N ATOM 49 CA VAL A 5 -3.885 13.160 -17.790 1.00 5.39 C ATOM 50 C VAL A 5 -4.070 11.659 -17.982 1.00 4.84 C ATOM 51 O VAL A 5 -3.156 10.874 -17.733 1.00 5.05 O ATOM 52 CB VAL A 5 -2.442 13.556 -18.163 1.00 5.80 C ATOM 53 CG1 VAL A 5 -2.156 13.241 -19.618 1.00 6.13 C ATOM 54 CG2 VAL A 5 -2.205 15.025 -17.872 1.00 6.12 C ATOM 0 H VAL A 5 -3.495 13.257 -15.740 1.00 5.86 H new ATOM 0 HA VAL A 5 -4.565 13.702 -18.447 1.00 5.39 H new ATOM 0 HB VAL A 5 -1.756 12.970 -17.552 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -1.133 13.529 -19.858 1.00 6.13 H new ATOM 0 HG12 VAL A 5 -2.282 12.172 -19.791 1.00 6.13 H new ATOM 0 HG13 VAL A 5 -2.847 13.795 -20.253 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -1.182 15.289 -18.141 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -2.900 15.628 -18.455 1.00 6.12 H new ATOM 0 HG23 VAL A 5 -2.362 15.216 -16.810 1.00 6.12 H new ATOM 64 N LYS A 6 -5.279 11.275 -18.388 1.00 4.59 N ATOM 65 CA LYS A 6 -5.635 9.868 -18.571 1.00 4.51 C ATOM 66 C LYS A 6 -5.354 9.064 -17.302 1.00 4.14 C ATOM 67 O LYS A 6 -4.384 8.310 -17.231 1.00 4.24 O ATOM 68 CB LYS A 6 -4.887 9.259 -19.763 1.00 4.97 C ATOM 69 CG LYS A 6 -5.190 9.930 -21.089 1.00 5.35 C ATOM 70 CD LYS A 6 -6.663 9.826 -21.452 1.00 5.83 C ATOM 71 CE LYS A 6 -6.947 10.418 -22.824 1.00 6.35 C ATOM 72 NZ LYS A 6 -6.619 11.865 -22.881 1.00 7.12 N ATOM 0 H LYS A 6 -6.036 11.926 -18.598 1.00 4.59 H new ATOM 0 HA LYS A 6 -6.704 9.823 -18.779 1.00 4.51 H new ATOM 0 HB2 LYS A 6 -3.815 9.317 -19.574 1.00 4.97 H new ATOM 0 HB3 LYS A 6 -5.141 8.201 -19.836 1.00 4.97 H new ATOM 0 HG2 LYS A 6 -4.901 10.980 -21.039 1.00 5.35 H new ATOM 0 HG3 LYS A 6 -4.589 9.471 -21.874 1.00 5.35 H new ATOM 0 HD2 LYS A 6 -6.969 8.780 -21.437 1.00 5.83 H new ATOM 0 HD3 LYS A 6 -7.260 10.344 -20.701 1.00 5.83 H new ATOM 0 HE2 LYS A 6 -6.367 9.884 -23.577 1.00 6.35 H new ATOM 0 HE3 LYS A 6 -7.999 10.274 -23.071 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 -6.981 12.268 -23.769 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -7.059 12.353 -22.075 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -5.587 11.989 -22.840 1.00 7.12 H new HETATM 86 N DBU A 7 -6.193 9.265 -16.296 1.00 4.16 N HETATM 87 CA DBU A 7 -6.033 8.565 -15.127 1.00 4.09 C HETATM 88 CB DBU A 7 -6.815 7.504 -14.862 1.00 4.81 C HETATM 89 CG DBU A 7 -7.860 7.100 -15.853 1.00 5.68 C HETATM 90 C DBU A 7 -4.972 8.963 -14.112 1.00 3.54 C HETATM 91 O DBU A 7 -5.286 9.271 -12.956 1.00 3.86 O HETATM 0 HG3 DBU A 7 -8.560 7.922 -15.999 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -7.385 6.855 -16.803 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -8.397 6.228 -15.480 1.00 5.68 H new HETATM 0 HB DBU A 7 -6.689 6.944 -13.935 1.00 4.81 H new HETATM 97 N DBU A 8 -3.721 8.976 -14.547 1.00 3.20 N HETATM 98 CA DBU A 8 -2.701 9.179 -13.659 1.00 3.28 C HETATM 99 CB DBU A 8 -2.008 10.332 -13.654 1.00 4.07 C HETATM 100 CG DBU A 8 -2.365 11.400 -14.637 1.00 4.67 C HETATM 101 C DBU A 8 -2.349 8.090 -12.659 1.00 3.03 C HETATM 102 O DBU A 8 -1.462 7.267 -12.910 1.00 3.43 O HETATM 0 HG3 DBU A 8 -2.246 11.016 -15.650 1.00 4.67 H new HETATM 0 HG2 DBU A 8 -3.400 11.705 -14.483 1.00 4.67 H new HETATM 0 HG1 DBU A 8 -1.709 12.259 -14.495 1.00 4.67 H new HETATM 0 HB DBU A 8 -1.197 10.485 -12.942 1.00 4.07 H new ATOM 108 N ILE A 9 -3.086 8.075 -11.550 1.00 2.97 N ATOM 109 CA ILE A 9 -2.898 7.109 -10.478 1.00 3.26 C ATOM 110 C ILE A 9 -1.421 6.988 -10.102 1.00 2.87 C ATOM 111 O ILE A 9 -0.794 5.933 -10.247 1.00 3.04 O ATOM 112 CB ILE A 9 -3.484 5.732 -10.857 1.00 4.20 C ATOM 113 CG1 ILE A 9 -4.935 5.892 -11.329 1.00 4.95 C ATOM 114 CG2 ILE A 9 -3.419 4.767 -9.680 1.00 4.84 C ATOM 115 CD1 ILE A 9 -5.566 4.602 -11.802 1.00 5.93 C ATOM 0 H ILE A 9 -3.837 8.742 -11.372 1.00 2.97 H new ATOM 0 HA ILE A 9 -3.440 7.473 -9.605 1.00 3.26 H new ATOM 0 HB ILE A 9 -2.886 5.318 -11.669 1.00 4.20 H new ATOM 0 HG12 ILE A 9 -5.531 6.299 -10.512 1.00 4.95 H new ATOM 0 HG13 ILE A 9 -4.966 6.620 -12.140 1.00 4.95 H new ATOM 0 HG21 ILE A 9 -3.838 3.805 -9.975 1.00 4.84 H new ATOM 0 HG22 ILE A 9 -2.381 4.633 -9.377 1.00 4.84 H new ATOM 0 HG23 ILE A 9 -3.991 5.172 -8.845 1.00 4.84 H new ATOM 0 HD11 ILE A 9 -6.591 4.793 -12.120 1.00 5.93 H new ATOM 0 HD12 ILE A 9 -4.995 4.203 -12.640 1.00 5.93 H new ATOM 0 HD13 ILE A 9 -5.568 3.878 -10.987 1.00 5.93 H new ATOM 127 N LYS A 10 -0.857 8.094 -9.658 1.00 3.00 N ATOM 128 CA LYS A 10 0.511 8.108 -9.189 1.00 3.16 C ATOM 129 C LYS A 10 0.525 7.956 -7.682 1.00 2.99 C ATOM 130 O LYS A 10 0.482 8.942 -6.944 1.00 3.33 O ATOM 131 CB LYS A 10 1.224 9.391 -9.632 1.00 4.04 C ATOM 132 CG LYS A 10 1.339 9.520 -11.144 1.00 4.71 C ATOM 133 CD LYS A 10 2.100 8.346 -11.738 1.00 5.57 C ATOM 134 CE LYS A 10 2.008 8.322 -13.260 1.00 6.49 C ATOM 135 NZ LYS A 10 2.628 9.523 -13.881 1.00 7.12 N ATOM 0 H LYS A 10 -1.329 8.997 -9.613 1.00 3.00 H new ATOM 0 HA LYS A 10 1.054 7.271 -9.628 1.00 3.16 H new ATOM 0 HB2 LYS A 10 0.684 10.253 -9.240 1.00 4.04 H new ATOM 0 HB3 LYS A 10 2.222 9.414 -9.195 1.00 4.04 H new ATOM 0 HG2 LYS A 10 0.343 9.572 -11.584 1.00 4.71 H new ATOM 0 HG3 LYS A 10 1.847 10.451 -11.395 1.00 4.71 H new ATOM 0 HD2 LYS A 10 3.146 8.402 -11.438 1.00 5.57 H new ATOM 0 HD3 LYS A 10 1.703 7.414 -11.335 1.00 5.57 H new ATOM 0 HE2 LYS A 10 2.500 7.425 -13.638 1.00 6.49 H new ATOM 0 HE3 LYS A 10 0.961 8.261 -13.558 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 2.572 9.447 -14.917 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 2.121 10.376 -13.569 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 3.625 9.587 -13.592 1.00 7.12 H new ATOM 149 N ALA A 11 0.524 6.708 -7.237 1.00 3.02 N ATOM 150 CA ALA A 11 0.464 6.394 -5.823 1.00 3.25 C ATOM 151 C ALA A 11 1.773 6.755 -5.140 1.00 2.81 C ATOM 152 O ALA A 11 2.826 6.807 -5.774 1.00 3.21 O ATOM 153 CB ALA A 11 0.151 4.920 -5.623 1.00 4.37 C ATOM 0 H ALA A 11 0.565 5.890 -7.845 1.00 3.02 H new ATOM 0 HA ALA A 11 -0.333 6.984 -5.371 1.00 3.25 H new ATOM 0 HB1 ALA A 11 0.109 4.698 -4.557 1.00 4.37 H new ATOM 0 HB2 ALA A 11 -0.811 4.687 -6.080 1.00 4.37 H new ATOM 0 HB3 ALA A 11 0.930 4.316 -6.089 1.00 4.37 H new HETATM 159 N DAL A 12 1.699 7.004 -3.844 1.00 2.53 N HETATM 160 CA DAL A 12 2.870 7.385 -3.070 1.00 2.50 C HETATM 161 C DAL A 12 2.697 8.791 -2.519 1.00 2.71 C HETATM 162 O DAL A 12 3.589 9.633 -2.635 1.00 3.27 O HETATM 163 CB DAL A 12 3.099 6.385 -1.939 1.00 2.64 C HETATM 0 HB3 DAL A 12 2.227 6.370 -1.285 1.00 2.64 H new HETATM 0 HB2 DAL A 12 3.255 5.391 -2.358 1.00 2.64 H new HETATM 0 HA DAL A 12 3.745 7.376 -3.720 1.00 2.50 H new ATOM 168 N LYS A 13 1.527 9.040 -1.934 1.00 3.03 N ATOM 169 CA LYS A 13 1.184 10.359 -1.413 1.00 3.96 C ATOM 170 C LYS A 13 2.141 10.760 -0.294 1.00 4.18 C ATOM 171 O LYS A 13 3.058 11.561 -0.496 1.00 4.91 O ATOM 172 CB LYS A 13 -0.261 10.354 -0.899 1.00 4.62 C ATOM 173 CG LYS A 13 -0.954 11.704 -0.973 1.00 5.29 C ATOM 174 CD LYS A 13 -1.237 12.096 -2.413 1.00 5.91 C ATOM 175 CE LYS A 13 -2.101 13.341 -2.489 1.00 6.40 C ATOM 176 NZ LYS A 13 -2.479 13.663 -3.890 1.00 7.20 N ATOM 0 H LYS A 13 0.797 8.339 -1.809 1.00 3.03 H new ATOM 0 HA LYS A 13 1.274 11.088 -2.218 1.00 3.96 H new ATOM 0 HB2 LYS A 13 -0.837 9.631 -1.476 1.00 4.62 H new ATOM 0 HB3 LYS A 13 -0.265 10.012 0.136 1.00 4.62 H new ATOM 0 HG2 LYS A 13 -1.888 11.668 -0.413 1.00 5.29 H new ATOM 0 HG3 LYS A 13 -0.329 12.463 -0.502 1.00 5.29 H new ATOM 0 HD2 LYS A 13 -0.297 12.272 -2.935 1.00 5.91 H new ATOM 0 HD3 LYS A 13 -1.737 11.273 -2.924 1.00 5.91 H new ATOM 0 HE2 LYS A 13 -3.002 13.196 -1.893 1.00 6.40 H new ATOM 0 HE3 LYS A 13 -1.564 14.184 -2.054 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 -3.069 14.519 -3.902 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 -1.620 13.826 -4.453 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 -3.013 12.869 -4.297 1.00 7.20 H new ATOM 190 N LYS A 14 1.931 10.186 0.869 1.00 3.94 N ATOM 191 CA LYS A 14 2.800 10.429 2.009 1.00 4.48 C ATOM 192 C LYS A 14 3.426 9.122 2.467 1.00 3.90 C ATOM 193 O LYS A 14 4.647 8.999 2.544 1.00 3.93 O ATOM 194 CB LYS A 14 2.018 11.073 3.162 1.00 5.45 C ATOM 195 CG LYS A 14 1.467 12.452 2.836 1.00 6.19 C ATOM 196 CD LYS A 14 2.578 13.438 2.497 1.00 7.27 C ATOM 197 CE LYS A 14 2.031 14.832 2.241 1.00 8.18 C ATOM 198 NZ LYS A 14 3.112 15.805 1.936 1.00 8.73 N ATOM 0 H LYS A 14 1.162 9.543 1.056 1.00 3.94 H new ATOM 0 HA LYS A 14 3.588 11.118 1.705 1.00 4.48 H new ATOM 0 HB2 LYS A 14 1.192 10.418 3.438 1.00 5.45 H new ATOM 0 HB3 LYS A 14 2.670 11.149 4.033 1.00 5.45 H new ATOM 0 HG2 LYS A 14 0.777 12.379 1.996 1.00 6.19 H new ATOM 0 HG3 LYS A 14 0.896 12.826 3.686 1.00 6.19 H new ATOM 0 HD2 LYS A 14 3.296 13.473 3.316 1.00 7.27 H new ATOM 0 HD3 LYS A 14 3.117 13.091 1.615 1.00 7.27 H new ATOM 0 HE2 LYS A 14 1.328 14.799 1.409 1.00 8.18 H new ATOM 0 HE3 LYS A 14 1.475 15.170 3.115 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 2.697 16.744 1.768 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 3.770 15.856 2.740 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 3.627 15.497 1.087 1.00 8.73 H new ATOM 212 N LEU A 15 2.582 8.143 2.741 1.00 3.89 N ATOM 213 CA LEU A 15 3.043 6.828 3.150 1.00 3.83 C ATOM 214 C LEU A 15 2.876 5.837 2.011 1.00 3.02 C ATOM 215 O LEU A 15 1.761 5.586 1.552 1.00 3.44 O ATOM 216 CB LEU A 15 2.277 6.350 4.385 1.00 4.58 C ATOM 217 CG LEU A 15 2.475 7.200 5.647 1.00 5.64 C ATOM 218 CD1 LEU A 15 1.640 6.652 6.795 1.00 6.37 C ATOM 219 CD2 LEU A 15 3.947 7.253 6.025 1.00 6.32 C ATOM 0 H LEU A 15 1.568 8.235 2.687 1.00 3.89 H new ATOM 0 HA LEU A 15 4.100 6.896 3.405 1.00 3.83 H new ATOM 0 HB2 LEU A 15 1.214 6.325 4.146 1.00 4.58 H new ATOM 0 HB3 LEU A 15 2.578 5.326 4.605 1.00 4.58 H new ATOM 0 HG LEU A 15 2.140 8.216 5.438 1.00 5.64 H new ATOM 0 HD11 LEU A 15 1.793 7.267 7.682 1.00 6.37 H new ATOM 0 HD12 LEU A 15 0.586 6.669 6.519 1.00 6.37 H new ATOM 0 HD13 LEU A 15 1.943 5.627 7.008 1.00 6.37 H new ATOM 0 HD21 LEU A 15 4.071 7.860 6.922 1.00 6.32 H new ATOM 0 HD22 LEU A 15 4.310 6.243 6.217 1.00 6.32 H new ATOM 0 HD23 LEU A 15 4.517 7.694 5.207 1.00 6.32 H new ATOM 231 N CYS A 16 3.989 5.287 1.568 1.00 2.39 N ATOM 232 CA CYS A 16 4.001 4.356 0.452 1.00 2.19 C ATOM 233 C CYS A 16 4.330 2.957 0.941 1.00 2.67 C ATOM 234 O CYS A 16 4.650 2.061 0.165 1.00 3.24 O ATOM 235 CB CYS A 16 5.028 4.812 -0.584 1.00 2.35 C ATOM 236 SG CYS A 16 4.733 6.484 -1.181 1.00 2.48 S ATOM 0 H CYS A 16 4.909 5.471 1.968 1.00 2.39 H new ATOM 0 HA CYS A 16 3.014 4.337 -0.010 1.00 2.19 H new ATOM 0 HB2 CYS A 16 6.025 4.759 -0.146 1.00 2.35 H new ATOM 0 HB3 CYS A 16 5.014 4.123 -1.429 1.00 2.35 H new ATOM 241 N ARG A 17 4.222 2.776 2.250 1.00 3.07 N ATOM 242 CA ARG A 17 4.563 1.520 2.883 1.00 3.96 C ATOM 243 C ARG A 17 3.354 0.942 3.595 1.00 4.14 C ATOM 244 O ARG A 17 2.723 1.611 4.416 1.00 4.92 O ATOM 245 CB ARG A 17 5.719 1.721 3.863 1.00 4.72 C ATOM 246 CG ARG A 17 6.985 2.214 3.189 1.00 4.91 C ATOM 247 CD ARG A 17 8.095 2.465 4.189 1.00 5.64 C ATOM 248 NE ARG A 17 9.334 2.868 3.527 1.00 6.08 N ATOM 249 CZ ARG A 17 10.271 3.640 4.078 1.00 6.71 C ATOM 250 NH1 ARG A 17 10.087 4.136 5.300 1.00 6.95 N ATOM 251 NH2 ARG A 17 11.378 3.929 3.397 1.00 7.35 N ATOM 0 H ARG A 17 3.897 3.495 2.896 1.00 3.07 H new ATOM 0 HA ARG A 17 4.878 0.814 2.115 1.00 3.96 H new ATOM 0 HB2 ARG A 17 5.419 2.436 4.629 1.00 4.72 H new ATOM 0 HB3 ARG A 17 5.927 0.779 4.370 1.00 4.72 H new ATOM 0 HG2 ARG A 17 7.316 1.479 2.456 1.00 4.91 H new ATOM 0 HG3 ARG A 17 6.772 3.134 2.644 1.00 4.91 H new ATOM 0 HD2 ARG A 17 7.786 3.242 4.889 1.00 5.64 H new ATOM 0 HD3 ARG A 17 8.271 1.561 4.773 1.00 5.64 H new ATOM 0 HE ARG A 17 9.493 2.535 2.576 1.00 6.08 H new ATOM 0 HH11 ARG A 17 9.231 3.925 5.812 1.00 6.95 H new ATOM 0 HH12 ARG A 17 10.802 4.727 5.724 1.00 6.95 H new ATOM 0 HH21 ARG A 17 11.508 3.560 2.455 1.00 7.35 H new ATOM 0 HH22 ARG A 17 12.096 4.520 3.817 1.00 7.35 H new ATOM 265 N GLY A 18 3.033 -0.298 3.266 1.00 3.74 N ATOM 266 CA GLY A 18 1.882 -0.949 3.864 1.00 4.13 C ATOM 267 C GLY A 18 0.698 -1.003 2.913 1.00 3.47 C ATOM 268 O GLY A 18 -0.449 -1.133 3.345 1.00 3.77 O ATOM 0 H GLY A 18 3.548 -0.868 2.595 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.153 -1.962 4.162 1.00 4.13 H new ATOM 0 HA3 GLY A 18 1.595 -0.416 4.770 1.00 4.13 H new ATOM 272 N PHE A 19 0.972 -0.901 1.617 1.00 2.98 N ATOM 273 CA PHE A 19 -0.080 -0.938 0.615 1.00 2.82 C ATOM 274 C PHE A 19 -0.472 -2.380 0.302 1.00 2.44 C ATOM 275 O PHE A 19 0.223 -3.319 0.690 1.00 2.82 O ATOM 276 CB PHE A 19 0.373 -0.233 -0.667 1.00 3.43 C ATOM 277 CG PHE A 19 1.536 -0.896 -1.351 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.838 -0.576 -1.003 1.00 4.44 C ATOM 279 CD2 PHE A 19 1.325 -1.835 -2.348 1.00 4.57 C ATOM 280 CE1 PHE A 19 3.907 -1.183 -1.630 1.00 5.34 C ATOM 281 CE2 PHE A 19 2.391 -2.444 -2.973 1.00 5.44 C ATOM 282 CZ PHE A 19 3.682 -2.129 -2.610 1.00 5.79 C ATOM 0 H PHE A 19 1.913 -0.792 1.239 1.00 2.98 H new ATOM 0 HA PHE A 19 -0.948 -0.416 1.016 1.00 2.82 H new ATOM 0 HB2 PHE A 19 -0.466 -0.189 -1.361 1.00 3.43 H new ATOM 0 HB3 PHE A 19 0.644 0.795 -0.428 1.00 3.43 H new ATOM 0 HD1 PHE A 19 3.019 0.158 -0.231 1.00 4.44 H new ATOM 0 HD2 PHE A 19 0.317 -2.091 -2.637 1.00 4.57 H new ATOM 0 HE1 PHE A 19 4.917 -0.919 -1.355 1.00 5.34 H new ATOM 0 HE2 PHE A 19 2.214 -3.172 -3.751 1.00 5.44 H new ATOM 0 HZ PHE A 19 4.515 -2.620 -3.090 1.00 5.79 H new HETATM 292 N DBB A 20 -1.590 -2.550 -0.377 1.00 2.27 N HETATM 293 CA DBB A 20 -2.043 -3.875 -0.786 1.00 2.37 C HETATM 294 C DBB A 20 -2.653 -4.627 0.386 1.00 2.35 C HETATM 295 O DBB A 20 -2.764 -5.851 0.365 1.00 2.88 O HETATM 296 CB DBB A 20 -3.088 -3.788 -1.919 1.00 2.76 C HETATM 297 CG DBB A 20 -2.602 -2.789 -2.957 1.00 3.68 C HETATM 0 HG3 DBB A 20 -2.480 -1.811 -2.491 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.646 -3.121 -3.361 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -3.332 -2.718 -3.763 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -4.053 -3.478 -1.519 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.166 -4.412 -1.148 1.00 2.37 H new ATOM 304 N LEU A 21 -3.030 -3.894 1.422 1.00 2.48 N ATOM 305 CA LEU A 21 -3.769 -4.481 2.525 1.00 3.21 C ATOM 306 C LEU A 21 -5.257 -4.310 2.253 1.00 3.29 C ATOM 307 O LEU A 21 -5.908 -3.414 2.793 1.00 3.73 O ATOM 308 CB LEU A 21 -3.372 -3.826 3.853 1.00 4.09 C ATOM 309 CG LEU A 21 -3.952 -4.487 5.111 1.00 5.07 C ATOM 310 CD1 LEU A 21 -3.431 -5.909 5.254 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.616 -3.667 6.347 1.00 5.81 C ATOM 0 H LEU A 21 -2.837 -2.897 1.521 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.534 -5.542 2.606 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.285 -3.829 3.930 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -3.687 -2.783 3.833 1.00 4.09 H new ATOM 0 HG LEU A 21 -5.037 -4.527 5.011 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -3.852 -6.362 6.151 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -3.723 -6.493 4.381 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.344 -5.892 5.332 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -4.035 -4.151 7.229 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.534 -3.595 6.452 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -4.038 -2.667 6.246 1.00 5.81 H new HETATM 323 N DBB A 22 -5.783 -5.150 1.384 1.00 3.32 N HETATM 324 CA DBB A 22 -7.130 -4.954 0.876 1.00 3.70 C HETATM 325 C DBB A 22 -7.060 -4.301 -0.504 1.00 3.47 C HETATM 326 O DBB A 22 -7.704 -3.281 -0.742 1.00 4.09 O HETATM 327 CB DBB A 22 -7.945 -6.261 0.763 1.00 4.22 C HETATM 328 CG DBB A 22 -7.186 -7.401 1.434 1.00 5.08 C HETATM 0 HG3 DBB A 22 -6.221 -7.534 0.944 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -7.029 -7.164 2.486 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -7.765 -8.321 1.352 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.125 -6.499 -0.285 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.642 -4.317 1.597 1.00 3.70 H new ATOM 335 N CYS A 23 -6.264 -4.891 -1.398 1.00 3.04 N ATOM 336 CA CYS A 23 -6.129 -4.384 -2.762 1.00 3.51 C ATOM 337 C CYS A 23 -7.461 -4.515 -3.491 1.00 4.08 C ATOM 338 O CYS A 23 -7.991 -3.547 -4.029 1.00 4.80 O ATOM 339 CB CYS A 23 -5.054 -5.160 -3.533 1.00 3.47 C ATOM 340 SG CYS A 23 -3.503 -5.403 -2.646 1.00 3.21 S ATOM 0 H CYS A 23 -5.704 -5.720 -1.200 1.00 3.04 H new ATOM 0 HA CYS A 23 -5.833 -3.336 -2.709 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.456 -6.136 -3.804 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.844 -4.632 -4.463 1.00 3.47 H new ATOM 345 N GLY A 24 -7.996 -5.728 -3.484 1.00 4.12 N ATOM 346 CA GLY A 24 -9.298 -5.975 -4.054 1.00 5.01 C ATOM 347 C GLY A 24 -10.389 -5.883 -3.011 1.00 5.20 C ATOM 348 O GLY A 24 -11.498 -6.382 -3.208 1.00 5.95 O ATOM 0 H GLY A 24 -7.543 -6.552 -3.088 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.491 -5.253 -4.848 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -9.314 -6.964 -4.512 1.00 5.01 H new ATOM 352 N CYS A 25 -10.068 -5.244 -1.895 1.00 4.80 N ATOM 353 CA CYS A 25 -11.020 -5.066 -0.816 1.00 5.27 C ATOM 354 C CYS A 25 -12.037 -3.990 -1.164 1.00 5.75 C ATOM 355 O CYS A 25 -11.894 -2.823 -0.795 1.00 5.70 O ATOM 356 CB CYS A 25 -10.310 -4.713 0.477 1.00 5.09 C ATOM 357 SG CYS A 25 -9.645 -6.120 1.377 1.00 4.54 S ATOM 0 H CYS A 25 -9.149 -4.839 -1.716 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.547 -6.010 -0.677 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -9.495 -4.025 0.252 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -11.007 -4.181 1.125 1.00 5.09 H new ATOM 362 N HIS A 26 -13.047 -4.402 -1.899 1.00 6.47 N ATOM 363 CA HIS A 26 -14.130 -3.523 -2.314 1.00 7.10 C ATOM 364 C HIS A 26 -15.445 -4.281 -2.244 1.00 7.73 C ATOM 365 O HIS A 26 -16.458 -3.846 -2.786 1.00 8.28 O ATOM 366 CB HIS A 26 -13.920 -3.026 -3.755 1.00 7.46 C ATOM 367 CG HIS A 26 -12.681 -2.212 -3.956 1.00 7.74 C ATOM 368 ND1 HIS A 26 -11.627 -2.630 -4.734 1.00 8.20 N ATOM 369 CD2 HIS A 26 -12.338 -0.989 -3.488 1.00 7.97 C ATOM 370 CE1 HIS A 26 -10.690 -1.703 -4.739 1.00 8.66 C ATOM 371 NE2 HIS A 26 -11.096 -0.697 -3.991 1.00 8.54 N ATOM 0 H HIS A 26 -13.145 -5.362 -2.230 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.147 -2.662 -1.646 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.886 -3.888 -4.422 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.783 -2.429 -4.050 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -12.931 -0.361 -2.840 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -9.749 -1.759 -5.267 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -10.572 0.160 -3.815 1.00 8.54 H new ATOM 380 N PHE A 27 -15.420 -5.415 -1.555 1.00 7.89 N ATOM 381 CA PHE A 27 -16.560 -6.319 -1.523 1.00 8.71 C ATOM 382 C PHE A 27 -16.863 -6.731 -0.089 1.00 9.22 C ATOM 383 O PHE A 27 -15.964 -7.125 0.647 1.00 9.22 O ATOM 384 CB PHE A 27 -16.282 -7.566 -2.371 1.00 8.94 C ATOM 385 CG PHE A 27 -15.847 -7.263 -3.779 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.775 -6.902 -4.737 1.00 9.55 C ATOM 387 CD2 PHE A 27 -14.513 -7.344 -4.140 1.00 9.62 C ATOM 388 CE1 PHE A 27 -16.379 -6.625 -6.036 1.00 10.15 C ATOM 389 CE2 PHE A 27 -14.110 -7.070 -5.431 1.00 10.22 C ATOM 390 CZ PHE A 27 -15.045 -6.712 -6.377 1.00 10.49 C ATOM 0 H PHE A 27 -14.618 -5.730 -1.009 1.00 7.89 H new ATOM 0 HA PHE A 27 -17.423 -5.797 -1.937 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.510 -8.160 -1.883 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -17.183 -8.179 -2.404 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -17.820 -6.835 -4.471 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -13.777 -7.626 -3.401 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -17.111 -6.342 -6.778 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -13.066 -7.136 -5.699 1.00 10.22 H new ATOM 0 HZ PHE A 27 -14.733 -6.499 -7.389 1.00 10.49 H new HETATM 400 N DBU A 28 -18.126 -6.622 0.292 1.00 9.89 N HETATM 401 CA DBU A 28 -18.479 -7.013 1.551 1.00 10.57 C HETATM 402 CB DBU A 28 -18.917 -6.105 2.437 1.00 10.98 C HETATM 403 CG DBU A 28 -19.008 -4.666 2.022 1.00 10.75 C HETATM 404 C DBU A 28 -18.380 -8.477 1.945 1.00 11.11 C HETATM 405 O DBU A 28 -17.591 -8.850 2.824 1.00 11.49 O HETATM 0 HG3 DBU A 28 -18.020 -4.308 1.731 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -19.691 -4.573 1.177 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -19.379 -4.070 2.856 1.00 10.75 H new HETATM 0 HB DBU A 28 -19.203 -6.409 3.444 1.00 10.98 H new ATOM 411 N GLY A 29 -19.171 -9.303 1.285 1.00 11.33 N ATOM 412 CA GLY A 29 -19.140 -10.728 1.535 1.00 12.06 C ATOM 413 C GLY A 29 -20.098 -11.467 0.628 1.00 12.60 C ATOM 414 O GLY A 29 -21.078 -10.884 0.153 1.00 12.81 O ATOM 0 H GLY A 29 -19.841 -9.010 0.574 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -18.128 -11.104 1.382 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -19.399 -10.922 2.576 1.00 12.06 H new ATOM 418 N LYS A 30 -19.812 -12.735 0.364 1.00 13.01 N ATOM 419 CA LYS A 30 -20.660 -13.538 -0.498 1.00 13.70 C ATOM 420 C LYS A 30 -20.595 -15.003 -0.094 1.00 14.21 C ATOM 421 O LYS A 30 -19.516 -15.596 -0.036 1.00 14.40 O ATOM 422 CB LYS A 30 -20.245 -13.377 -1.967 1.00 14.03 C ATOM 423 CG LYS A 30 -21.128 -14.154 -2.933 1.00 14.67 C ATOM 424 CD LYS A 30 -22.560 -13.633 -2.938 1.00 14.85 C ATOM 425 CE LYS A 30 -23.465 -14.481 -3.822 1.00 15.39 C ATOM 426 NZ LYS A 30 -23.635 -15.857 -3.286 1.00 15.72 N ATOM 0 H LYS A 30 -18.999 -13.227 0.735 1.00 13.01 H new ATOM 0 HA LYS A 30 -21.687 -13.189 -0.386 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -20.273 -12.320 -2.231 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -19.213 -13.708 -2.084 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -20.713 -14.086 -3.939 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -21.126 -15.209 -2.658 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -22.948 -13.627 -1.920 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -22.571 -12.601 -3.290 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -24.440 -14.002 -3.908 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -23.046 -14.532 -4.827 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -24.418 -16.328 -3.782 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -22.758 -16.397 -3.431 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -23.848 -15.810 -2.269 1.00 15.72 H new ATOM 440 N LYS A 31 -21.751 -15.583 0.175 1.00 14.58 N ATOM 441 CA LYS A 31 -21.836 -16.983 0.545 1.00 15.24 C ATOM 442 C LYS A 31 -22.908 -17.672 -0.284 1.00 15.53 C ATOM 443 O LYS A 31 -24.093 -17.623 0.103 1.00 15.77 O ATOM 444 CB LYS A 31 -22.143 -17.115 2.042 1.00 15.70 C ATOM 445 CG LYS A 31 -22.244 -18.556 2.534 1.00 16.08 C ATOM 446 CD LYS A 31 -22.478 -18.621 4.034 1.00 16.54 C ATOM 447 CE LYS A 31 -23.780 -17.951 4.423 1.00 17.12 C ATOM 448 NZ LYS A 31 -23.961 -17.902 5.896 1.00 17.62 N ATOM 449 OXT LYS A 31 -22.566 -18.218 -1.345 1.00 15.66 O ATOM 0 H LYS A 31 -22.650 -15.101 0.143 1.00 14.58 H new ATOM 0 HA LYS A 31 -20.879 -17.465 0.346 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -21.365 -16.603 2.608 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -23.081 -16.603 2.256 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -23.059 -19.061 2.016 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -21.328 -19.091 2.285 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -22.493 -19.662 4.356 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -21.650 -18.139 4.554 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -23.801 -16.938 4.021 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -24.614 -18.490 3.973 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -24.864 -17.436 6.120 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -23.967 -18.870 6.277 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -23.179 -17.366 6.324 1.00 17.62 H new TER 463 LYS A 31