USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 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 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 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 USER MOD Single : A 6 LYS NZ :NH3+ -168:sc=-0.00875 (180deg=-0.128) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.0352 (180deg=-0.251) USER MOD Single : A 26 HIS : no HE2:sc= 0.599 K(o=0.6,f=-2.9!) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.112) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= -0.0128 (180deg=-0.122) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 16.353 21.859 -7.027 1.00 10.75 C HETATM 2 O 2OP A 1 16.323 20.850 -7.739 1.00 10.89 O HETATM 3 CB 2OP A 1 14.189 22.721 -7.969 1.00 11.39 C HETATM 4 OHN 2OP A 1 16.272 23.882 -8.350 1.00 11.41 O HETATM 5 CA 2OP A 1 15.546 23.101 -7.394 1.00 11.16 C HETATM 0 HHN 2OP A 1 15.751 24.678 -8.585 1.00 11.41 H new HETATM 0 HB3 2OP A 1 14.330 22.119 -8.867 1.00 11.39 H new HETATM 0 HB2 2OP A 1 13.629 22.147 -7.231 1.00 11.39 H new HETATM 0 HB1 2OP A 1 13.635 23.625 -8.222 1.00 11.39 H new HETATM 0 HA 2OP A 1 15.384 23.685 -6.488 1.00 11.16 H new ATOM 11 N ALA A 2 17.097 21.952 -5.940 1.00 10.47 N ATOM 12 CA ALA A 2 17.888 20.834 -5.449 1.00 10.32 C ATOM 13 C ALA A 2 16.999 19.834 -4.727 1.00 9.54 C ATOM 14 O ALA A 2 16.027 20.215 -4.072 1.00 9.39 O ATOM 15 CB ALA A 2 19.005 21.319 -4.537 1.00 10.73 C ATOM 0 H ALA A 2 17.171 22.798 -5.375 1.00 10.47 H new ATOM 0 HA ALA A 2 18.345 20.336 -6.304 1.00 10.32 H new ATOM 0 HB1 ALA A 2 19.582 20.465 -4.183 1.00 10.73 H new ATOM 0 HB2 ALA A 2 19.658 21.994 -5.089 1.00 10.73 H new ATOM 0 HB3 ALA A 2 18.576 21.846 -3.685 1.00 10.73 H new HETATM 21 N DHA A 3 17.335 18.559 -4.841 1.00 9.30 N HETATM 22 CA DHA A 3 16.519 17.600 -4.307 1.00 8.83 C HETATM 23 CB DHA A 3 16.717 17.167 -3.055 1.00 9.43 C HETATM 24 C DHA A 3 15.388 17.025 -5.138 1.00 7.89 C HETATM 25 O DHA A 3 14.257 16.876 -4.672 1.00 7.61 O HETATM 0 HB2 DHA A 3 16.064 16.403 -2.633 1.00 9.43 H new HETATM 0 HB1 DHA A 3 17.531 17.579 -2.458 1.00 9.43 H new ATOM 29 N ILE A 4 15.703 16.728 -6.390 1.00 7.68 N ATOM 30 CA ILE A 4 14.707 16.256 -7.334 1.00 7.07 C ATOM 31 C ILE A 4 14.524 14.748 -7.247 1.00 6.34 C ATOM 32 O ILE A 4 15.470 13.974 -7.408 1.00 6.50 O ATOM 33 CB ILE A 4 15.059 16.652 -8.787 1.00 7.70 C ATOM 34 CG1 ILE A 4 16.503 16.262 -9.127 1.00 8.23 C ATOM 35 CG2 ILE A 4 14.843 18.144 -8.991 1.00 8.17 C ATOM 36 CD1 ILE A 4 16.883 16.526 -10.565 1.00 9.02 C ATOM 0 H ILE A 4 16.644 16.807 -6.775 1.00 7.68 H new ATOM 0 HA ILE A 4 13.770 16.740 -7.060 1.00 7.07 H new ATOM 0 HB ILE A 4 14.398 16.108 -9.462 1.00 7.70 H new ATOM 0 HG12 ILE A 4 17.181 16.812 -8.475 1.00 8.23 H new ATOM 0 HG13 ILE A 4 16.644 15.203 -8.912 1.00 8.23 H new ATOM 0 HG21 ILE A 4 15.094 18.411 -10.018 1.00 8.17 H new ATOM 0 HG22 ILE A 4 13.799 18.390 -8.797 1.00 8.17 H new ATOM 0 HG23 ILE A 4 15.481 18.701 -8.305 1.00 8.17 H new ATOM 0 HD11 ILE A 4 17.918 16.225 -10.729 1.00 9.02 H new ATOM 0 HD12 ILE A 4 16.230 15.955 -11.225 1.00 9.02 H new ATOM 0 HD13 ILE A 4 16.776 17.589 -10.780 1.00 9.02 H new ATOM 48 N VAL A 5 13.302 14.340 -6.965 1.00 5.86 N ATOM 49 CA VAL A 5 12.945 12.937 -6.937 1.00 5.39 C ATOM 50 C VAL A 5 11.628 12.743 -7.682 1.00 4.84 C ATOM 51 O VAL A 5 10.584 13.243 -7.267 1.00 5.05 O ATOM 52 CB VAL A 5 12.858 12.387 -5.489 1.00 5.80 C ATOM 53 CG1 VAL A 5 11.988 13.275 -4.614 1.00 6.13 C ATOM 54 CG2 VAL A 5 12.345 10.955 -5.486 1.00 6.12 C ATOM 0 H VAL A 5 12.531 14.971 -6.749 1.00 5.86 H new ATOM 0 HA VAL A 5 13.731 12.368 -7.434 1.00 5.39 H new ATOM 0 HB VAL A 5 13.864 12.390 -5.070 1.00 5.80 H new ATOM 0 HG11 VAL A 5 11.946 12.863 -3.606 1.00 6.13 H new ATOM 0 HG12 VAL A 5 12.412 14.279 -4.579 1.00 6.13 H new ATOM 0 HG13 VAL A 5 10.981 13.320 -5.029 1.00 6.13 H new ATOM 0 HG21 VAL A 5 12.292 10.590 -4.460 1.00 6.12 H new ATOM 0 HG22 VAL A 5 11.352 10.923 -5.934 1.00 6.12 H new ATOM 0 HG23 VAL A 5 13.023 10.324 -6.061 1.00 6.12 H new ATOM 64 N LYS A 6 11.692 12.055 -8.811 1.00 4.59 N ATOM 65 CA LYS A 6 10.523 11.887 -9.658 1.00 4.51 C ATOM 66 C LYS A 6 9.687 10.715 -9.176 1.00 4.14 C ATOM 67 O LYS A 6 10.227 9.698 -8.741 1.00 4.24 O ATOM 68 CB LYS A 6 10.936 11.680 -11.119 1.00 4.97 C ATOM 69 CG LYS A 6 11.827 12.790 -11.661 1.00 5.35 C ATOM 70 CD LYS A 6 11.169 14.157 -11.531 1.00 5.83 C ATOM 71 CE LYS A 6 9.941 14.293 -12.418 1.00 6.35 C ATOM 72 NZ LYS A 6 10.293 14.260 -13.863 1.00 7.12 N ATOM 0 H LYS A 6 12.538 11.605 -9.161 1.00 4.59 H new ATOM 0 HA LYS A 6 9.923 12.795 -9.597 1.00 4.51 H new ATOM 0 HB2 LYS A 6 11.459 10.728 -11.209 1.00 4.97 H new ATOM 0 HB3 LYS A 6 10.040 11.611 -11.735 1.00 4.97 H new ATOM 0 HG2 LYS A 6 12.775 12.790 -11.123 1.00 5.35 H new ATOM 0 HG3 LYS A 6 12.055 12.594 -12.709 1.00 5.35 H new ATOM 0 HD2 LYS A 6 10.884 14.323 -10.492 1.00 5.83 H new ATOM 0 HD3 LYS A 6 11.890 14.931 -11.792 1.00 5.83 H new ATOM 0 HE2 LYS A 6 9.242 13.486 -12.196 1.00 6.35 H new ATOM 0 HE3 LYS A 6 9.431 15.229 -12.190 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 9.471 14.556 -14.427 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 11.087 14.907 -14.042 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 10.567 13.293 -14.132 1.00 7.12 H new HETATM 86 N DBU A 7 8.372 10.874 -9.215 1.00 4.16 N HETATM 87 CA DBU A 7 7.564 9.867 -8.759 1.00 4.09 C HETATM 88 CB DBU A 7 7.019 8.991 -9.622 1.00 4.81 C HETATM 89 CG DBU A 7 7.301 9.140 -11.085 1.00 5.68 C HETATM 90 C DBU A 7 7.300 9.718 -7.268 1.00 3.54 C HETATM 91 O DBU A 7 6.191 9.384 -6.838 1.00 3.86 O HETATM 0 HG3 DBU A 7 6.949 10.113 -11.426 1.00 5.68 H new HETATM 0 HG2 DBU A 7 8.374 9.061 -11.259 1.00 5.68 H new HETATM 0 HG1 DBU A 7 6.786 8.354 -11.637 1.00 5.68 H new HETATM 0 HB DBU A 7 6.381 8.184 -9.261 1.00 4.81 H new HETATM 97 N DBU A 8 8.333 9.996 -6.480 1.00 3.20 N HETATM 98 CA DBU A 8 8.219 9.863 -5.127 1.00 3.28 C HETATM 99 CB DBU A 8 8.201 10.950 -4.336 1.00 4.07 C HETATM 100 CG DBU A 8 8.311 12.307 -4.957 1.00 4.67 C HETATM 101 C DBU A 8 8.097 8.479 -4.520 1.00 3.03 C HETATM 102 O DBU A 8 8.989 7.639 -4.657 1.00 3.43 O HETATM 0 HG3 DBU A 8 9.253 12.383 -5.501 1.00 4.67 H new HETATM 0 HG2 DBU A 8 7.481 12.460 -5.646 1.00 4.67 H new HETATM 0 HG1 DBU A 8 8.280 13.068 -4.177 1.00 4.67 H new HETATM 0 HB DBU A 8 8.107 10.844 -3.255 1.00 4.07 H new ATOM 108 N ILE A 9 6.979 8.250 -3.862 1.00 2.97 N ATOM 109 CA ILE A 9 6.684 6.965 -3.249 1.00 3.26 C ATOM 110 C ILE A 9 5.250 6.583 -3.586 1.00 2.87 C ATOM 111 O ILE A 9 4.344 7.406 -3.448 1.00 3.04 O ATOM 112 CB ILE A 9 6.856 7.006 -1.709 1.00 4.20 C ATOM 113 CG1 ILE A 9 8.266 7.477 -1.334 1.00 4.95 C ATOM 114 CG2 ILE A 9 6.579 5.634 -1.111 1.00 4.84 C ATOM 115 CD1 ILE A 9 8.473 7.652 0.146 1.00 5.93 C ATOM 0 H ILE A 9 6.247 8.948 -3.735 1.00 2.97 H new ATOM 0 HA ILE A 9 7.386 6.229 -3.640 1.00 3.26 H new ATOM 0 HB ILE A 9 6.138 7.717 -1.301 1.00 4.20 H new ATOM 0 HG12 ILE A 9 8.992 6.756 -1.710 1.00 4.95 H new ATOM 0 HG13 ILE A 9 8.468 8.424 -1.834 1.00 4.95 H new ATOM 0 HG21 ILE A 9 6.703 5.677 -0.029 1.00 4.84 H new ATOM 0 HG22 ILE A 9 5.558 5.333 -1.347 1.00 4.84 H new ATOM 0 HG23 ILE A 9 7.277 4.908 -1.528 1.00 4.84 H new ATOM 0 HD11 ILE A 9 9.493 7.987 0.334 1.00 5.93 H new ATOM 0 HD12 ILE A 9 7.772 8.395 0.526 1.00 5.93 H new ATOM 0 HD13 ILE A 9 8.304 6.701 0.652 1.00 5.93 H new ATOM 127 N LYS A 10 5.042 5.358 -4.056 1.00 3.00 N ATOM 128 CA LYS A 10 3.701 4.897 -4.403 1.00 3.16 C ATOM 129 C LYS A 10 2.912 4.536 -3.151 1.00 2.99 C ATOM 130 O LYS A 10 2.627 3.361 -2.907 1.00 3.33 O ATOM 131 CB LYS A 10 3.760 3.688 -5.336 1.00 4.04 C ATOM 132 CG LYS A 10 4.377 3.969 -6.691 1.00 4.71 C ATOM 133 CD LYS A 10 4.216 2.772 -7.605 1.00 5.57 C ATOM 134 CE LYS A 10 2.748 2.462 -7.843 1.00 6.49 C ATOM 135 NZ LYS A 10 2.551 1.141 -8.496 1.00 7.12 N ATOM 0 H LYS A 10 5.779 4.669 -4.205 1.00 3.00 H new ATOM 0 HA LYS A 10 3.197 5.714 -4.918 1.00 3.16 H new ATOM 0 HB2 LYS A 10 4.329 2.897 -4.849 1.00 4.04 H new ATOM 0 HB3 LYS A 10 2.749 3.309 -5.483 1.00 4.04 H new ATOM 0 HG2 LYS A 10 3.903 4.842 -7.139 1.00 4.71 H new ATOM 0 HG3 LYS A 10 5.435 4.205 -6.574 1.00 4.71 H new ATOM 0 HD2 LYS A 10 4.709 2.968 -8.557 1.00 5.57 H new ATOM 0 HD3 LYS A 10 4.708 1.905 -7.164 1.00 5.57 H new ATOM 0 HE2 LYS A 10 2.216 2.478 -6.892 1.00 6.49 H new ATOM 0 HE3 LYS A 10 2.310 3.242 -8.466 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 1.535 0.972 -8.638 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 3.036 1.133 -9.416 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 2.945 0.392 -7.891 1.00 7.12 H new ATOM 149 N ALA A 11 2.583 5.559 -2.368 1.00 3.02 N ATOM 150 CA ALA A 11 1.864 5.390 -1.108 1.00 3.25 C ATOM 151 C ALA A 11 2.683 4.572 -0.107 1.00 2.81 C ATOM 152 O ALA A 11 3.783 4.105 -0.406 1.00 3.21 O ATOM 153 CB ALA A 11 0.500 4.750 -1.337 1.00 4.37 C ATOM 0 H ALA A 11 2.807 6.529 -2.589 1.00 3.02 H new ATOM 0 HA ALA A 11 1.707 6.382 -0.684 1.00 3.25 H new ATOM 0 HB1 ALA A 11 -0.013 4.636 -0.382 1.00 4.37 H new ATOM 0 HB2 ALA A 11 -0.094 5.385 -1.995 1.00 4.37 H new ATOM 0 HB3 ALA A 11 0.630 3.771 -1.798 1.00 4.37 H new HETATM 159 N DAL A 12 2.157 4.425 1.091 1.00 2.53 N HETATM 160 CA DAL A 12 2.814 3.628 2.105 1.00 2.50 C HETATM 161 C DAL A 12 3.539 4.518 3.112 1.00 2.71 C HETATM 162 O DAL A 12 4.181 4.025 4.040 1.00 3.27 O HETATM 163 CB DAL A 12 1.801 2.726 2.816 1.00 2.64 C HETATM 0 HB3 DAL A 12 1.036 3.341 3.289 1.00 2.64 H new HETATM 0 HB2 DAL A 12 1.334 2.061 2.090 1.00 2.64 H new HETATM 0 HA DAL A 12 3.556 2.997 1.615 1.00 2.50 H new HETATM 0 H DAL A 12 1.152 4.332 0.941 1.00 2.53 H new ATOM 168 N LYS A 13 3.431 5.834 2.896 1.00 3.03 N ATOM 169 CA LYS A 13 4.066 6.850 3.738 1.00 3.96 C ATOM 170 C LYS A 13 5.591 6.821 3.615 1.00 4.18 C ATOM 171 O LYS A 13 6.209 7.816 3.230 1.00 4.91 O ATOM 172 CB LYS A 13 3.644 6.679 5.204 1.00 4.62 C ATOM 173 CG LYS A 13 2.145 6.786 5.405 1.00 5.29 C ATOM 174 CD LYS A 13 1.758 6.517 6.845 1.00 5.91 C ATOM 175 CE LYS A 13 0.251 6.426 7.002 1.00 6.40 C ATOM 176 NZ LYS A 13 -0.144 6.087 8.389 1.00 7.20 N ATOM 0 H LYS A 13 2.894 6.226 2.123 1.00 3.03 H new ATOM 0 HA LYS A 13 3.726 7.823 3.384 1.00 3.96 H new ATOM 0 HB2 LYS A 13 3.985 5.708 5.564 1.00 4.62 H new ATOM 0 HB3 LYS A 13 4.141 7.436 5.810 1.00 4.62 H new ATOM 0 HG2 LYS A 13 1.808 7.782 5.116 1.00 5.29 H new ATOM 0 HG3 LYS A 13 1.638 6.076 4.752 1.00 5.29 H new ATOM 0 HD2 LYS A 13 2.218 5.587 7.180 1.00 5.91 H new ATOM 0 HD3 LYS A 13 2.145 7.312 7.483 1.00 5.91 H new ATOM 0 HE2 LYS A 13 -0.201 7.377 6.719 1.00 6.40 H new ATOM 0 HE3 LYS A 13 -0.140 5.671 6.319 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 -1.181 6.035 8.452 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 0.265 5.168 8.652 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 0.206 6.820 9.039 1.00 7.20 H new ATOM 190 N LYS A 14 6.186 5.680 3.928 1.00 3.94 N ATOM 191 CA LYS A 14 7.625 5.514 3.845 1.00 4.48 C ATOM 192 C LYS A 14 7.972 4.244 3.086 1.00 3.90 C ATOM 193 O LYS A 14 8.513 4.296 1.981 1.00 3.93 O ATOM 194 CB LYS A 14 8.233 5.458 5.250 1.00 5.45 C ATOM 195 CG LYS A 14 9.746 5.270 5.255 1.00 6.19 C ATOM 196 CD LYS A 14 10.300 5.192 6.666 1.00 7.27 C ATOM 197 CE LYS A 14 10.115 6.500 7.420 1.00 8.18 C ATOM 198 NZ LYS A 14 10.868 7.614 6.785 1.00 8.73 N ATOM 0 H LYS A 14 5.687 4.849 4.245 1.00 3.94 H new ATOM 0 HA LYS A 14 8.038 6.369 3.309 1.00 4.48 H new ATOM 0 HB2 LYS A 14 7.988 6.379 5.779 1.00 5.45 H new ATOM 0 HB3 LYS A 14 7.772 4.640 5.804 1.00 5.45 H new ATOM 0 HG2 LYS A 14 10.001 4.359 4.714 1.00 6.19 H new ATOM 0 HG3 LYS A 14 10.217 6.098 4.725 1.00 6.19 H new ATOM 0 HD2 LYS A 14 9.803 4.387 7.207 1.00 7.27 H new ATOM 0 HD3 LYS A 14 11.360 4.942 6.627 1.00 7.27 H new ATOM 0 HE2 LYS A 14 9.055 6.752 7.456 1.00 8.18 H new ATOM 0 HE3 LYS A 14 10.449 6.376 8.450 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 10.916 8.419 7.441 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 11.832 7.296 6.557 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 10.384 7.907 5.912 1.00 8.73 H new ATOM 212 N LEU A 15 7.647 3.106 3.673 1.00 3.89 N ATOM 213 CA LEU A 15 8.015 1.827 3.097 1.00 3.83 C ATOM 214 C LEU A 15 6.791 1.093 2.570 1.00 3.02 C ATOM 215 O LEU A 15 6.629 0.936 1.359 1.00 3.44 O ATOM 216 CB LEU A 15 8.714 0.958 4.146 1.00 4.58 C ATOM 217 CG LEU A 15 9.949 1.582 4.794 1.00 5.64 C ATOM 218 CD1 LEU A 15 10.473 0.687 5.903 1.00 6.37 C ATOM 219 CD2 LEU A 15 11.033 1.825 3.763 1.00 6.32 C ATOM 0 H LEU A 15 7.128 3.042 4.549 1.00 3.89 H new ATOM 0 HA LEU A 15 8.694 2.017 2.266 1.00 3.83 H new ATOM 0 HB2 LEU A 15 7.996 0.716 4.930 1.00 4.58 H new ATOM 0 HB3 LEU A 15 9.005 0.017 3.679 1.00 4.58 H new ATOM 0 HG LEU A 15 9.660 2.542 5.223 1.00 5.64 H new ATOM 0 HD11 LEU A 15 11.353 1.145 6.355 1.00 6.37 H new ATOM 0 HD12 LEU A 15 9.701 0.558 6.662 1.00 6.37 H new ATOM 0 HD13 LEU A 15 10.742 -0.285 5.490 1.00 6.37 H new ATOM 0 HD21 LEU A 15 11.902 2.270 4.247 1.00 6.32 H new ATOM 0 HD22 LEU A 15 11.318 0.878 3.304 1.00 6.32 H new ATOM 0 HD23 LEU A 15 10.659 2.502 2.995 1.00 6.32 H new ATOM 231 N CYS A 16 5.924 0.684 3.499 1.00 2.39 N ATOM 232 CA CYS A 16 4.803 -0.202 3.198 1.00 2.19 C ATOM 233 C CYS A 16 5.241 -1.377 2.327 1.00 2.67 C ATOM 234 O CYS A 16 5.020 -1.395 1.115 1.00 3.24 O ATOM 235 CB CYS A 16 3.654 0.566 2.549 1.00 2.35 C ATOM 236 SG CYS A 16 2.560 1.376 3.739 1.00 2.48 S ATOM 0 H CYS A 16 5.981 0.959 4.480 1.00 2.39 H new ATOM 0 HA CYS A 16 4.442 -0.609 4.142 1.00 2.19 H new ATOM 0 HB2 CYS A 16 4.065 1.318 1.876 1.00 2.35 H new ATOM 0 HB3 CYS A 16 3.068 -0.121 1.939 1.00 2.35 H new ATOM 241 N ARG A 17 5.872 -2.358 2.964 1.00 3.07 N ATOM 242 CA ARG A 17 6.373 -3.528 2.253 1.00 3.96 C ATOM 243 C ARG A 17 5.296 -4.600 2.178 1.00 4.14 C ATOM 244 O ARG A 17 5.559 -5.756 1.852 1.00 4.92 O ATOM 245 CB ARG A 17 7.622 -4.069 2.950 1.00 4.72 C ATOM 246 CG ARG A 17 8.781 -3.085 2.967 1.00 4.91 C ATOM 247 CD ARG A 17 9.983 -3.660 3.695 1.00 5.64 C ATOM 248 NE ARG A 17 11.084 -2.703 3.778 1.00 6.08 N ATOM 249 CZ ARG A 17 11.772 -2.480 4.894 1.00 6.71 C ATOM 250 NH1 ARG A 17 11.433 -3.108 6.015 1.00 6.95 N ATOM 251 NH2 ARG A 17 12.792 -1.627 4.898 1.00 7.35 N ATOM 0 H ARG A 17 6.048 -2.366 3.969 1.00 3.07 H new ATOM 0 HA ARG A 17 6.640 -3.237 1.237 1.00 3.96 H new ATOM 0 HB2 ARG A 17 7.369 -4.338 3.976 1.00 4.72 H new ATOM 0 HB3 ARG A 17 7.940 -4.984 2.450 1.00 4.72 H new ATOM 0 HG2 ARG A 17 9.060 -2.831 1.944 1.00 4.91 H new ATOM 0 HG3 ARG A 17 8.468 -2.160 3.451 1.00 4.91 H new ATOM 0 HD2 ARG A 17 9.688 -3.961 4.700 1.00 5.64 H new ATOM 0 HD3 ARG A 17 10.322 -4.559 3.180 1.00 5.64 H new ATOM 0 HE ARG A 17 11.337 -2.181 2.939 1.00 6.08 H new ATOM 0 HH11 ARG A 17 10.647 -3.759 6.018 1.00 6.95 H new ATOM 0 HH12 ARG A 17 11.958 -2.939 6.873 1.00 6.95 H new ATOM 0 HH21 ARG A 17 13.052 -1.138 4.041 1.00 7.35 H new ATOM 0 HH22 ARG A 17 13.315 -1.461 5.758 1.00 7.35 H new ATOM 265 N GLY A 18 4.083 -4.192 2.490 1.00 3.74 N ATOM 266 CA GLY A 18 2.940 -5.068 2.387 1.00 4.13 C ATOM 267 C GLY A 18 1.784 -4.373 1.710 1.00 3.47 C ATOM 268 O GLY A 18 0.684 -4.292 2.254 1.00 3.77 O ATOM 0 H GLY A 18 3.865 -3.251 2.819 1.00 3.74 H new ATOM 0 HA2 GLY A 18 3.212 -5.961 1.824 1.00 4.13 H new ATOM 0 HA3 GLY A 18 2.639 -5.397 3.382 1.00 4.13 H new ATOM 272 N PHE A 19 2.047 -3.849 0.526 1.00 2.98 N ATOM 273 CA PHE A 19 1.038 -3.135 -0.218 1.00 2.82 C ATOM 274 C PHE A 19 0.159 -4.117 -0.978 1.00 2.44 C ATOM 275 O PHE A 19 0.638 -4.866 -1.830 1.00 2.82 O ATOM 276 CB PHE A 19 1.697 -2.148 -1.184 1.00 3.43 C ATOM 277 CG PHE A 19 0.755 -1.114 -1.716 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.335 -0.076 -0.908 1.00 4.44 C ATOM 279 CD2 PHE A 19 0.285 -1.186 -3.011 1.00 4.57 C ATOM 280 CE1 PHE A 19 -0.537 0.881 -1.384 1.00 5.34 C ATOM 281 CE2 PHE A 19 -0.588 -0.231 -3.499 1.00 5.44 C ATOM 282 CZ PHE A 19 -1.003 0.804 -2.679 1.00 5.79 C ATOM 0 H PHE A 19 2.954 -3.907 0.063 1.00 2.98 H new ATOM 0 HA PHE A 19 0.413 -2.575 0.478 1.00 2.82 H new ATOM 0 HB2 PHE A 19 2.522 -1.649 -0.675 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.126 -2.701 -2.019 1.00 3.43 H new ATOM 0 HD1 PHE A 19 0.694 -0.013 0.109 1.00 4.44 H new ATOM 0 HD2 PHE A 19 0.602 -1.997 -3.650 1.00 4.57 H new ATOM 0 HE1 PHE A 19 -0.854 1.690 -0.743 1.00 5.34 H new ATOM 0 HE2 PHE A 19 -0.945 -0.293 -4.517 1.00 5.44 H new ATOM 0 HZ PHE A 19 -1.690 1.549 -3.053 1.00 5.79 H new HETATM 292 N DBB A 20 -1.123 -4.111 -0.657 1.00 2.27 N HETATM 293 CA DBB A 20 -2.070 -5.018 -1.281 1.00 2.37 C HETATM 294 C DBB A 20 -3.110 -5.496 -0.261 1.00 2.35 C HETATM 295 O DBB A 20 -3.851 -6.448 -0.512 1.00 2.88 O HETATM 296 CB DBB A 20 -2.767 -4.334 -2.483 1.00 2.76 C HETATM 297 CG DBB A 20 -2.102 -4.818 -3.766 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.045 -4.554 -3.750 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.205 -5.900 -3.843 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.581 -4.346 -4.624 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.687 -3.250 -2.401 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.522 -5.886 -1.648 1.00 2.37 H new HETATM 0 H DBB A 20 -1.214 -3.880 0.332 1.00 2.27 H new ATOM 304 N LEU A 21 -3.130 -4.857 0.895 1.00 2.48 N ATOM 305 CA LEU A 21 -4.145 -5.123 1.897 1.00 3.21 C ATOM 306 C LEU A 21 -5.155 -3.981 1.920 1.00 3.29 C ATOM 307 O LEU A 21 -4.804 -2.840 2.220 1.00 3.73 O ATOM 308 CB LEU A 21 -3.511 -5.289 3.295 1.00 4.09 C ATOM 309 CG LEU A 21 -2.772 -6.610 3.549 1.00 5.07 C ATOM 310 CD1 LEU A 21 -1.503 -6.709 2.719 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.445 -6.753 5.031 1.00 5.81 C ATOM 0 H LEU A 21 -2.450 -4.146 1.164 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.650 -6.053 1.638 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.811 -4.468 3.454 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -4.297 -5.187 4.043 1.00 4.09 H new ATOM 0 HG LEU A 21 -3.431 -7.424 3.247 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -1.006 -7.657 2.925 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -1.756 -6.654 1.660 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -0.835 -5.887 2.976 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -1.921 -7.694 5.199 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -1.811 -5.924 5.345 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.369 -6.744 5.610 1.00 5.81 H new HETATM 323 N DBB A 22 -6.399 -4.281 1.572 1.00 3.32 N HETATM 324 CA DBB A 22 -7.432 -3.258 1.486 1.00 3.70 C HETATM 325 C DBB A 22 -7.397 -2.587 0.113 1.00 3.47 C HETATM 326 O DBB A 22 -7.839 -1.450 -0.047 1.00 4.09 O HETATM 327 CB DBB A 22 -8.834 -3.846 1.767 1.00 4.22 C HETATM 328 CG DBB A 22 -9.499 -3.005 2.847 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.894 -3.033 3.754 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.589 -1.975 2.502 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.491 -3.404 3.060 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.752 -4.884 2.091 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.229 -2.509 2.251 1.00 3.70 H new ATOM 335 N CYS A 23 -6.839 -3.296 -0.851 1.00 3.04 N ATOM 336 CA CYS A 23 -6.715 -2.785 -2.206 1.00 3.51 C ATOM 337 C CYS A 23 -7.622 -3.573 -3.152 1.00 4.08 C ATOM 338 O CYS A 23 -8.393 -2.999 -3.919 1.00 4.80 O ATOM 339 CB CYS A 23 -5.257 -2.879 -2.667 1.00 3.47 C ATOM 340 SG CYS A 23 -4.573 -4.542 -2.528 1.00 3.21 S ATOM 0 H CYS A 23 -6.462 -4.235 -0.720 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.023 -1.739 -2.220 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.189 -2.551 -3.704 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.651 -2.193 -2.075 1.00 3.47 H new ATOM 345 N GLY A 24 -7.526 -4.895 -3.072 1.00 4.12 N ATOM 346 CA GLY A 24 -8.366 -5.760 -3.876 1.00 5.01 C ATOM 347 C GLY A 24 -9.388 -6.464 -3.019 1.00 5.20 C ATOM 348 O GLY A 24 -9.841 -7.564 -3.338 1.00 5.95 O ATOM 0 H GLY A 24 -6.875 -5.386 -2.459 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.871 -5.173 -4.643 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.749 -6.496 -4.392 1.00 5.01 H new ATOM 352 N CYS A 25 -9.734 -5.826 -1.913 1.00 4.80 N ATOM 353 CA CYS A 25 -10.704 -6.364 -0.982 1.00 5.27 C ATOM 354 C CYS A 25 -12.122 -6.143 -1.494 1.00 5.75 C ATOM 355 O CYS A 25 -12.515 -5.024 -1.830 1.00 5.70 O ATOM 356 CB CYS A 25 -10.505 -5.721 0.384 1.00 5.09 C ATOM 357 SG CYS A 25 -9.886 -4.029 0.291 1.00 4.54 S ATOM 0 H CYS A 25 -9.349 -4.922 -1.638 1.00 4.80 H new ATOM 0 HA CYS A 25 -10.555 -7.440 -0.888 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.453 -5.725 0.922 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.807 -6.325 0.964 1.00 5.09 H new ATOM 362 N HIS A 26 -12.884 -7.223 -1.550 1.00 6.47 N ATOM 363 CA HIS A 26 -14.225 -7.193 -2.108 1.00 7.10 C ATOM 364 C HIS A 26 -15.225 -6.833 -1.021 1.00 7.73 C ATOM 365 O HIS A 26 -15.328 -7.520 -0.003 1.00 8.28 O ATOM 366 CB HIS A 26 -14.588 -8.548 -2.722 1.00 7.46 C ATOM 367 CG HIS A 26 -13.719 -8.939 -3.883 1.00 7.74 C ATOM 368 ND1 HIS A 26 -14.198 -9.110 -5.157 1.00 8.20 N ATOM 369 CD2 HIS A 26 -12.391 -9.198 -3.948 1.00 7.97 C ATOM 370 CE1 HIS A 26 -13.202 -9.455 -5.959 1.00 8.66 C ATOM 371 NE2 HIS A 26 -12.098 -9.516 -5.248 1.00 8.54 N ATOM 0 H HIS A 26 -12.592 -8.140 -1.212 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.257 -6.439 -2.895 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.517 -9.316 -1.952 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.627 -8.521 -3.051 1.00 7.46 H new ATOM 0 HD1 HIS A 26 -15.170 -8.990 -5.442 1.00 8.20 H new ATOM 0 HD2 HIS A 26 -11.692 -9.161 -3.126 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -13.283 -9.653 -7.018 1.00 8.66 H new ATOM 380 N PHE A 27 -15.943 -5.747 -1.246 1.00 7.89 N ATOM 381 CA PHE A 27 -16.942 -5.275 -0.297 1.00 8.71 C ATOM 382 C PHE A 27 -18.097 -6.264 -0.210 1.00 9.22 C ATOM 383 O PHE A 27 -18.860 -6.440 -1.167 1.00 9.22 O ATOM 384 CB PHE A 27 -17.455 -3.891 -0.702 1.00 8.94 C ATOM 385 CG PHE A 27 -18.408 -3.289 0.285 1.00 9.29 C ATOM 386 CD1 PHE A 27 -17.947 -2.766 1.487 1.00 9.62 C ATOM 387 CD2 PHE A 27 -19.767 -3.249 0.022 1.00 9.55 C ATOM 388 CE1 PHE A 27 -18.823 -2.214 2.398 1.00 10.22 C ATOM 389 CE2 PHE A 27 -20.649 -2.699 0.936 1.00 10.15 C ATOM 390 CZ PHE A 27 -20.161 -2.175 2.134 1.00 10.49 C ATOM 0 H PHE A 27 -15.854 -5.170 -2.083 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.476 -5.196 0.685 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -16.605 -3.221 -0.828 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -17.948 -3.965 -1.671 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -16.891 -2.792 1.710 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -20.143 -3.652 -0.907 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -18.447 -1.810 3.326 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -21.708 -2.675 0.724 1.00 10.15 H new ATOM 0 HZ PHE A 27 -20.841 -1.739 2.851 1.00 10.49 H new HETATM 400 N DBU A 28 -18.201 -6.925 0.930 1.00 9.89 N HETATM 401 CA DBU A 28 -19.201 -7.846 1.099 1.00 10.57 C HETATM 402 CB DBU A 28 -20.152 -7.643 2.022 1.00 10.98 C HETATM 403 CG DBU A 28 -20.097 -6.400 2.857 1.00 10.75 C HETATM 404 C DBU A 28 -19.244 -9.108 0.241 1.00 11.11 C HETATM 405 O DBU A 28 -18.592 -10.106 0.560 1.00 11.49 O HETATM 0 HG3 DBU A 28 -19.162 -6.379 3.417 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -20.152 -5.524 2.210 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -20.937 -6.391 3.552 1.00 10.75 H new HETATM 0 HB DBU A 28 -20.952 -8.370 2.163 1.00 10.98 H new ATOM 411 N GLY A 29 -19.995 -9.055 -0.839 1.00 11.33 N ATOM 412 CA GLY A 29 -20.115 -10.204 -1.711 1.00 12.06 C ATOM 413 C GLY A 29 -20.086 -9.826 -3.175 1.00 12.60 C ATOM 414 O GLY A 29 -20.668 -10.513 -4.010 1.00 12.81 O ATOM 0 H GLY A 29 -20.527 -8.236 -1.132 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -19.303 -10.900 -1.503 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -21.046 -10.726 -1.492 1.00 12.06 H new ATOM 418 N LYS A 30 -19.412 -8.728 -3.486 1.00 13.01 N ATOM 419 CA LYS A 30 -19.316 -8.267 -4.863 1.00 13.70 C ATOM 420 C LYS A 30 -18.142 -8.931 -5.576 1.00 14.21 C ATOM 421 O LYS A 30 -17.015 -8.937 -5.070 1.00 14.40 O ATOM 422 CB LYS A 30 -19.191 -6.741 -4.911 1.00 14.03 C ATOM 423 CG LYS A 30 -19.133 -6.172 -6.322 1.00 14.67 C ATOM 424 CD LYS A 30 -20.305 -6.643 -7.175 1.00 14.85 C ATOM 425 CE LYS A 30 -21.645 -6.151 -6.642 1.00 15.39 C ATOM 426 NZ LYS A 30 -21.755 -4.673 -6.695 1.00 15.72 N ATOM 0 H LYS A 30 -18.926 -8.142 -2.807 1.00 13.01 H new ATOM 0 HA LYS A 30 -20.230 -8.551 -5.384 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -20.038 -6.300 -4.386 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -18.292 -6.443 -4.372 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -19.134 -5.083 -6.274 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -18.197 -6.470 -6.795 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -20.172 -6.290 -8.198 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -20.309 -7.732 -7.212 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -22.452 -6.596 -7.224 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -21.771 -6.487 -5.613 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -22.730 -4.389 -6.469 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -21.103 -4.251 -6.004 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -21.510 -4.341 -7.650 1.00 15.72 H new ATOM 440 N LYS A 31 -18.420 -9.494 -6.744 1.00 14.58 N ATOM 441 CA LYS A 31 -17.422 -10.214 -7.515 1.00 15.24 C ATOM 442 C LYS A 31 -16.555 -9.240 -8.304 1.00 15.53 C ATOM 443 O LYS A 31 -15.457 -8.895 -7.821 1.00 15.77 O ATOM 444 CB LYS A 31 -18.108 -11.199 -8.467 1.00 15.70 C ATOM 445 CG LYS A 31 -19.150 -12.071 -7.785 1.00 16.08 C ATOM 446 CD LYS A 31 -19.853 -12.981 -8.783 1.00 16.54 C ATOM 447 CE LYS A 31 -20.989 -13.751 -8.123 1.00 17.12 C ATOM 448 NZ LYS A 31 -20.521 -14.580 -6.978 1.00 17.62 N ATOM 449 OXT LYS A 31 -16.985 -8.804 -9.387 1.00 15.66 O ATOM 0 H LYS A 31 -19.341 -9.463 -7.181 1.00 14.58 H new ATOM 0 HA LYS A 31 -16.783 -10.769 -6.828 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -18.583 -10.642 -9.274 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -17.352 -11.838 -8.923 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -18.672 -12.675 -7.013 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -19.885 -11.439 -7.286 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -20.245 -12.386 -9.608 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -19.135 -13.682 -9.209 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -21.746 -13.049 -7.774 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -21.467 -14.394 -8.862 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -21.299 -15.187 -6.648 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -19.724 -15.174 -7.283 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -20.213 -13.959 -6.203 1.00 17.62 H new TER 463 LYS A 31