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= 0.0257 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc=-0.00466 (180deg=-0.069) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.583 (180deg=0.394) USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.106) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 22.992 11.051 11.216 1.00 10.75 C HETATM 2 O 2OP A 1 23.978 11.722 10.900 1.00 10.89 O HETATM 3 CB 2OP A 1 21.824 12.422 12.956 1.00 11.39 C HETATM 4 OHN 2OP A 1 20.652 10.714 11.701 1.00 11.41 O HETATM 5 CA 2OP A 1 21.682 11.710 11.615 1.00 11.16 C HETATM 0 HHN 2OP A 1 19.807 11.138 11.960 1.00 11.41 H new HETATM 0 HB3 2OP A 1 22.103 11.700 13.723 1.00 11.39 H new HETATM 0 HB2 2OP A 1 22.595 13.189 12.881 1.00 11.39 H new HETATM 0 HB1 2OP A 1 20.875 12.887 13.223 1.00 11.39 H new HETATM 0 HA 2OP A 1 21.416 12.448 10.859 1.00 11.16 H new ATOM 11 N ALA A 2 22.982 9.730 11.214 1.00 10.47 N ATOM 12 CA ALA A 2 24.169 8.954 10.906 1.00 10.32 C ATOM 13 C ALA A 2 23.788 7.682 10.163 1.00 9.54 C ATOM 14 O ALA A 2 22.673 7.569 9.642 1.00 9.39 O ATOM 15 CB ALA A 2 24.916 8.619 12.185 1.00 10.73 C ATOM 0 H ALA A 2 22.157 9.168 11.424 1.00 10.47 H new ATOM 0 HA ALA A 2 24.822 9.545 10.264 1.00 10.32 H new ATOM 0 HB1 ALA A 2 25.805 8.037 11.945 1.00 10.73 H new ATOM 0 HB2 ALA A 2 25.210 9.541 12.687 1.00 10.73 H new ATOM 0 HB3 ALA A 2 24.269 8.039 12.843 1.00 10.73 H new HETATM 21 N DHA A 3 24.716 6.737 10.106 1.00 9.30 N HETATM 22 CA DHA A 3 24.440 5.565 9.466 1.00 8.83 C HETATM 23 CB DHA A 3 24.116 4.480 10.178 1.00 9.43 C HETATM 24 C DHA A 3 24.499 5.476 7.955 1.00 7.89 C HETATM 25 O DHA A 3 23.481 5.610 7.269 1.00 7.61 O HETATM 0 HB2 DHA A 3 23.895 3.541 9.670 1.00 9.43 H new HETATM 0 HB1 DHA A 3 24.073 4.535 11.266 1.00 9.43 H new ATOM 29 N ILE A 4 25.697 5.264 7.426 1.00 7.68 N ATOM 30 CA ILE A 4 25.865 5.095 6.000 1.00 7.07 C ATOM 31 C ILE A 4 25.496 3.670 5.602 1.00 6.34 C ATOM 32 O ILE A 4 26.346 2.777 5.533 1.00 6.50 O ATOM 33 CB ILE A 4 27.301 5.428 5.528 1.00 7.70 C ATOM 34 CG1 ILE A 4 27.674 6.850 5.960 1.00 8.23 C ATOM 35 CG2 ILE A 4 27.411 5.286 4.006 1.00 8.17 C ATOM 36 CD1 ILE A 4 29.061 7.272 5.526 1.00 9.02 C ATOM 0 H ILE A 4 26.560 5.206 7.966 1.00 7.68 H new ATOM 0 HA ILE A 4 25.197 5.801 5.507 1.00 7.07 H new ATOM 0 HB ILE A 4 27.995 4.725 5.988 1.00 7.70 H new ATOM 0 HG12 ILE A 4 26.946 7.548 5.548 1.00 8.23 H new ATOM 0 HG13 ILE A 4 27.605 6.921 7.046 1.00 8.23 H new ATOM 0 HG21 ILE A 4 28.427 5.524 3.691 1.00 8.17 H new ATOM 0 HG22 ILE A 4 27.172 4.262 3.718 1.00 8.17 H new ATOM 0 HG23 ILE A 4 26.712 5.971 3.525 1.00 8.17 H new ATOM 0 HD11 ILE A 4 29.255 8.289 5.867 1.00 9.02 H new ATOM 0 HD12 ILE A 4 29.799 6.597 5.959 1.00 9.02 H new ATOM 0 HD13 ILE A 4 29.129 7.235 4.439 1.00 9.02 H new ATOM 48 N VAL A 5 24.210 3.456 5.416 1.00 5.86 N ATOM 49 CA VAL A 5 23.697 2.170 4.990 1.00 5.39 C ATOM 50 C VAL A 5 22.757 2.371 3.811 1.00 4.84 C ATOM 51 O VAL A 5 22.078 3.396 3.717 1.00 5.05 O ATOM 52 CB VAL A 5 22.966 1.444 6.151 1.00 5.80 C ATOM 53 CG1 VAL A 5 21.761 2.241 6.625 1.00 6.13 C ATOM 54 CG2 VAL A 5 22.548 0.039 5.748 1.00 6.12 C ATOM 0 H VAL A 5 23.492 4.167 5.555 1.00 5.86 H new ATOM 0 HA VAL A 5 24.534 1.541 4.686 1.00 5.39 H new ATOM 0 HB VAL A 5 23.670 1.364 6.979 1.00 5.80 H new ATOM 0 HG11 VAL A 5 21.269 1.708 7.438 1.00 6.13 H new ATOM 0 HG12 VAL A 5 22.088 3.219 6.978 1.00 6.13 H new ATOM 0 HG13 VAL A 5 21.061 2.368 5.799 1.00 6.13 H new ATOM 0 HG21 VAL A 5 22.039 -0.443 6.583 1.00 6.12 H new ATOM 0 HG22 VAL A 5 21.874 0.091 4.893 1.00 6.12 H new ATOM 0 HG23 VAL A 5 23.431 -0.540 5.479 1.00 6.12 H new ATOM 64 N LYS A 6 22.739 1.417 2.893 1.00 4.59 N ATOM 65 CA LYS A 6 21.906 1.521 1.709 1.00 4.51 C ATOM 66 C LYS A 6 20.461 1.191 2.060 1.00 4.14 C ATOM 67 O LYS A 6 20.151 0.068 2.458 1.00 4.24 O ATOM 68 CB LYS A 6 22.422 0.590 0.613 1.00 4.97 C ATOM 69 CG LYS A 6 21.712 0.758 -0.712 1.00 5.35 C ATOM 70 CD LYS A 6 22.311 -0.149 -1.771 1.00 5.83 C ATOM 71 CE LYS A 6 23.792 0.135 -1.969 1.00 6.35 C ATOM 72 NZ LYS A 6 24.402 -0.798 -2.951 1.00 7.12 N ATOM 0 H LYS A 6 23.293 0.562 2.947 1.00 4.59 H new ATOM 0 HA LYS A 6 21.948 2.544 1.334 1.00 4.51 H new ATOM 0 HB2 LYS A 6 23.488 0.768 0.469 1.00 4.97 H new ATOM 0 HB3 LYS A 6 22.313 -0.443 0.945 1.00 4.97 H new ATOM 0 HG2 LYS A 6 20.653 0.532 -0.592 1.00 5.35 H new ATOM 0 HG3 LYS A 6 21.781 1.796 -1.036 1.00 5.35 H new ATOM 0 HD2 LYS A 6 22.174 -1.191 -1.480 1.00 5.83 H new ATOM 0 HD3 LYS A 6 21.782 -0.009 -2.714 1.00 5.83 H new ATOM 0 HE2 LYS A 6 23.923 1.161 -2.311 1.00 6.35 H new ATOM 0 HE3 LYS A 6 24.310 0.049 -1.014 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 25.412 -0.575 -3.061 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 24.298 -1.776 -2.612 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 23.924 -0.697 -3.869 1.00 7.12 H new HETATM 86 N DBU A 7 19.593 2.183 1.921 1.00 4.16 N HETATM 87 CA DBU A 7 18.274 1.972 2.205 1.00 4.09 C HETATM 88 CB DBU A 7 17.724 2.528 3.304 1.00 4.81 C HETATM 89 CG DBU A 7 18.577 3.373 4.198 1.00 5.68 C HETATM 90 C DBU A 7 17.415 1.115 1.292 1.00 3.54 C HETATM 91 O DBU A 7 17.025 1.557 0.208 1.00 3.86 O HETATM 0 HG3 DBU A 7 19.405 2.777 4.581 1.00 5.68 H new HETATM 0 HG2 DBU A 7 18.970 4.219 3.633 1.00 5.68 H new HETATM 0 HG1 DBU A 7 17.978 3.740 5.032 1.00 5.68 H new HETATM 0 HB DBU A 7 16.672 2.364 3.538 1.00 4.81 H new HETATM 97 N DBU A 8 17.122 -0.105 1.725 1.00 3.20 N HETATM 98 CA DBU A 8 16.362 -0.943 0.950 1.00 3.28 C HETATM 99 CB DBU A 8 16.947 -1.937 0.257 1.00 4.07 C HETATM 100 CG DBU A 8 18.431 -2.119 0.354 1.00 4.67 C HETATM 101 C DBU A 8 14.856 -0.748 0.855 1.00 3.03 C HETATM 102 O DBU A 8 14.090 -1.709 0.759 1.00 3.43 O HETATM 0 HG3 DBU A 8 18.932 -1.215 0.007 1.00 4.67 H new HETATM 0 HG2 DBU A 8 18.707 -2.312 1.391 1.00 4.67 H new HETATM 0 HG1 DBU A 8 18.735 -2.963 -0.265 1.00 4.67 H new HETATM 0 HB DBU A 8 16.349 -2.601 -0.367 1.00 4.07 H new ATOM 108 N ILE A 9 14.437 0.504 0.896 1.00 2.97 N ATOM 109 CA ILE A 9 13.042 0.854 0.796 1.00 3.26 C ATOM 110 C ILE A 9 12.700 1.251 -0.630 1.00 2.87 C ATOM 111 O ILE A 9 13.092 2.317 -1.105 1.00 3.04 O ATOM 112 CB ILE A 9 12.685 1.995 1.761 1.00 4.20 C ATOM 113 CG1 ILE A 9 13.778 3.074 1.768 1.00 4.95 C ATOM 114 CG2 ILE A 9 12.466 1.441 3.172 1.00 4.84 C ATOM 115 CD1 ILE A 9 13.449 4.266 2.629 1.00 5.93 C ATOM 0 H ILE A 9 15.060 1.305 1.000 1.00 2.97 H new ATOM 0 HA ILE A 9 12.455 -0.022 1.073 1.00 3.26 H new ATOM 0 HB ILE A 9 11.760 2.459 1.417 1.00 4.20 H new ATOM 0 HG12 ILE A 9 14.711 2.631 2.118 1.00 4.95 H new ATOM 0 HG13 ILE A 9 13.949 3.412 0.746 1.00 4.95 H new ATOM 0 HG21 ILE A 9 12.214 2.258 3.848 1.00 4.84 H new ATOM 0 HG22 ILE A 9 11.651 0.718 3.156 1.00 4.84 H new ATOM 0 HG23 ILE A 9 13.378 0.953 3.517 1.00 4.84 H new ATOM 0 HD11 ILE A 9 14.267 4.985 2.584 1.00 5.93 H new ATOM 0 HD12 ILE A 9 12.534 4.735 2.267 1.00 5.93 H new ATOM 0 HD13 ILE A 9 13.307 3.942 3.660 1.00 5.93 H new ATOM 127 N LYS A 10 11.996 0.372 -1.323 1.00 3.00 N ATOM 128 CA LYS A 10 11.658 0.599 -2.718 1.00 3.16 C ATOM 129 C LYS A 10 10.151 0.700 -2.903 1.00 2.99 C ATOM 130 O LYS A 10 9.378 0.321 -2.019 1.00 3.33 O ATOM 131 CB LYS A 10 12.219 -0.526 -3.594 1.00 4.04 C ATOM 132 CG LYS A 10 11.712 -1.911 -3.215 1.00 4.71 C ATOM 133 CD LYS A 10 12.254 -2.989 -4.144 1.00 5.57 C ATOM 134 CE LYS A 10 13.771 -3.072 -4.084 1.00 6.49 C ATOM 135 NZ LYS A 10 14.300 -4.162 -4.941 1.00 7.12 N ATOM 0 H LYS A 10 11.647 -0.507 -0.941 1.00 3.00 H new ATOM 0 HA LYS A 10 12.107 1.544 -3.024 1.00 3.16 H new ATOM 0 HB2 LYS A 10 11.961 -0.327 -4.634 1.00 4.04 H new ATOM 0 HB3 LYS A 10 13.307 -0.517 -3.528 1.00 4.04 H new ATOM 0 HG2 LYS A 10 12.004 -2.136 -2.189 1.00 4.71 H new ATOM 0 HG3 LYS A 10 10.622 -1.920 -3.246 1.00 4.71 H new ATOM 0 HD2 LYS A 10 11.826 -3.953 -3.871 1.00 5.57 H new ATOM 0 HD3 LYS A 10 11.941 -2.779 -5.167 1.00 5.57 H new ATOM 0 HE2 LYS A 10 14.199 -2.121 -4.401 1.00 6.49 H new ATOM 0 HE3 LYS A 10 14.085 -3.236 -3.053 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 15.337 -4.185 -4.872 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 13.911 -5.073 -4.623 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 14.022 -3.993 -5.929 1.00 7.12 H new ATOM 149 N ALA A 11 9.738 1.227 -4.037 1.00 3.02 N ATOM 150 CA ALA A 11 8.328 1.319 -4.375 1.00 3.25 C ATOM 151 C ALA A 11 7.953 0.250 -5.390 1.00 2.81 C ATOM 152 O ALA A 11 8.562 0.164 -6.454 1.00 3.21 O ATOM 153 CB ALA A 11 7.998 2.708 -4.902 1.00 4.37 C ATOM 0 H ALA A 11 10.365 1.603 -4.749 1.00 3.02 H new ATOM 0 HA ALA A 11 7.742 1.149 -3.472 1.00 3.25 H new ATOM 0 HB1 ALA A 11 6.938 2.760 -5.151 1.00 4.37 H new ATOM 0 HB2 ALA A 11 8.229 3.451 -4.139 1.00 4.37 H new ATOM 0 HB3 ALA A 11 8.590 2.909 -5.795 1.00 4.37 H new HETATM 159 N DAL A 12 6.980 -0.581 -5.021 1.00 2.53 N HETATM 160 CA DAL A 12 6.452 -1.636 -5.887 1.00 2.50 C HETATM 161 C DAL A 12 6.243 -1.174 -7.325 1.00 2.71 C HETATM 162 O DAL A 12 7.059 -1.459 -8.210 1.00 3.27 O HETATM 163 CB DAL A 12 7.350 -2.870 -5.842 1.00 2.64 C HETATM 0 HB3 DAL A 12 8.351 -2.604 -6.181 1.00 2.64 H new HETATM 0 HB2 DAL A 12 7.401 -3.246 -4.820 1.00 2.64 H new HETATM 0 HA DAL A 12 5.468 -1.897 -5.497 1.00 2.50 H new ATOM 168 N LYS A 13 5.145 -0.452 -7.539 1.00 3.03 N ATOM 169 CA LYS A 13 4.754 0.068 -8.849 1.00 3.96 C ATOM 170 C LYS A 13 4.342 -1.050 -9.815 1.00 4.18 C ATOM 171 O LYS A 13 3.175 -1.149 -10.196 1.00 4.91 O ATOM 172 CB LYS A 13 5.874 0.916 -9.457 1.00 4.62 C ATOM 173 CG LYS A 13 5.416 1.785 -10.621 1.00 5.29 C ATOM 174 CD LYS A 13 6.539 2.672 -11.148 1.00 5.91 C ATOM 175 CE LYS A 13 7.134 3.540 -10.048 1.00 6.40 C ATOM 176 NZ LYS A 13 6.124 4.443 -9.436 1.00 7.20 N ATOM 0 H LYS A 13 4.491 -0.208 -6.795 1.00 3.03 H new ATOM 0 HA LYS A 13 3.881 0.702 -8.692 1.00 3.96 H new ATOM 0 HB2 LYS A 13 6.297 1.555 -8.682 1.00 4.62 H new ATOM 0 HB3 LYS A 13 6.673 0.258 -9.798 1.00 4.62 H new ATOM 0 HG2 LYS A 13 5.049 1.149 -11.426 1.00 5.29 H new ATOM 0 HG3 LYS A 13 4.581 2.409 -10.301 1.00 5.29 H new ATOM 0 HD2 LYS A 13 7.321 2.049 -11.583 1.00 5.91 H new ATOM 0 HD3 LYS A 13 6.156 3.308 -11.946 1.00 5.91 H new ATOM 0 HE2 LYS A 13 7.563 2.901 -9.276 1.00 6.40 H new ATOM 0 HE3 LYS A 13 7.950 4.135 -10.459 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 6.593 5.085 -8.765 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 5.660 5.000 -10.181 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 5.412 3.877 -8.933 1.00 7.20 H new ATOM 190 N LYS A 14 5.293 -1.890 -10.211 1.00 3.94 N ATOM 191 CA LYS A 14 5.012 -2.966 -11.149 1.00 4.48 C ATOM 192 C LYS A 14 4.716 -4.279 -10.440 1.00 3.90 C ATOM 193 O LYS A 14 5.618 -4.915 -9.891 1.00 3.93 O ATOM 194 CB LYS A 14 6.180 -3.175 -12.121 1.00 5.45 C ATOM 195 CG LYS A 14 6.274 -2.138 -13.236 1.00 6.19 C ATOM 196 CD LYS A 14 7.165 -2.638 -14.362 1.00 7.27 C ATOM 197 CE LYS A 14 7.167 -1.697 -15.557 1.00 8.18 C ATOM 198 NZ LYS A 14 7.996 -0.484 -15.323 1.00 8.73 N ATOM 0 H LYS A 14 6.262 -1.845 -9.897 1.00 3.94 H new ATOM 0 HA LYS A 14 4.125 -2.663 -11.706 1.00 4.48 H new ATOM 0 HB2 LYS A 14 7.112 -3.166 -11.555 1.00 5.45 H new ATOM 0 HB3 LYS A 14 6.089 -4.164 -12.570 1.00 5.45 H new ATOM 0 HG2 LYS A 14 5.278 -1.921 -13.623 1.00 6.19 H new ATOM 0 HG3 LYS A 14 6.672 -1.204 -12.838 1.00 6.19 H new ATOM 0 HD2 LYS A 14 8.184 -2.754 -13.992 1.00 7.27 H new ATOM 0 HD3 LYS A 14 6.827 -3.624 -14.679 1.00 7.27 H new ATOM 0 HE2 LYS A 14 7.542 -2.227 -16.432 1.00 8.18 H new ATOM 0 HE3 LYS A 14 6.143 -1.396 -15.781 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 7.965 0.125 -16.165 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 7.624 0.038 -14.504 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 8.979 -0.766 -15.136 1.00 8.73 H new ATOM 212 N LEU A 15 3.437 -4.657 -10.426 1.00 3.89 N ATOM 213 CA LEU A 15 2.989 -5.983 -9.978 1.00 3.83 C ATOM 214 C LEU A 15 3.201 -6.231 -8.483 1.00 3.02 C ATOM 215 O LEU A 15 2.831 -7.289 -7.976 1.00 3.44 O ATOM 216 CB LEU A 15 3.679 -7.087 -10.790 1.00 4.58 C ATOM 217 CG LEU A 15 3.356 -7.097 -12.286 1.00 5.64 C ATOM 218 CD1 LEU A 15 4.122 -8.209 -12.985 1.00 6.37 C ATOM 219 CD2 LEU A 15 1.859 -7.262 -12.507 1.00 6.32 C ATOM 0 H LEU A 15 2.675 -4.050 -10.727 1.00 3.89 H new ATOM 0 HA LEU A 15 1.913 -6.008 -10.150 1.00 3.83 H new ATOM 0 HB2 LEU A 15 4.757 -6.985 -10.669 1.00 4.58 H new ATOM 0 HB3 LEU A 15 3.401 -8.053 -10.369 1.00 4.58 H new ATOM 0 HG LEU A 15 3.664 -6.142 -12.713 1.00 5.64 H new ATOM 0 HD11 LEU A 15 3.882 -8.204 -14.048 1.00 6.37 H new ATOM 0 HD12 LEU A 15 5.193 -8.051 -12.854 1.00 6.37 H new ATOM 0 HD13 LEU A 15 3.841 -9.170 -12.555 1.00 6.37 H new ATOM 0 HD21 LEU A 15 1.647 -7.267 -13.576 1.00 6.32 H new ATOM 0 HD22 LEU A 15 1.528 -8.203 -12.067 1.00 6.32 H new ATOM 0 HD23 LEU A 15 1.328 -6.435 -12.036 1.00 6.32 H new ATOM 231 N CYS A 16 3.787 -5.278 -7.776 1.00 2.39 N ATOM 232 CA CYS A 16 3.998 -5.435 -6.343 1.00 2.19 C ATOM 233 C CYS A 16 2.671 -5.358 -5.604 1.00 2.67 C ATOM 234 O CYS A 16 2.026 -4.311 -5.570 1.00 3.24 O ATOM 235 CB CYS A 16 4.937 -4.358 -5.808 1.00 2.35 C ATOM 236 SG CYS A 16 6.578 -4.337 -6.555 1.00 2.48 S ATOM 0 H CYS A 16 4.122 -4.396 -8.164 1.00 2.39 H new ATOM 0 HA CYS A 16 4.452 -6.412 -6.177 1.00 2.19 H new ATOM 0 HB2 CYS A 16 4.472 -3.384 -5.961 1.00 2.35 H new ATOM 0 HB3 CYS A 16 5.046 -4.494 -4.732 1.00 2.35 H new ATOM 241 N ARG A 17 2.264 -6.465 -5.007 1.00 3.07 N ATOM 242 CA ARG A 17 1.014 -6.512 -4.257 1.00 3.96 C ATOM 243 C ARG A 17 1.292 -6.665 -2.769 1.00 4.14 C ATOM 244 O ARG A 17 0.404 -7.016 -1.990 1.00 4.92 O ATOM 245 CB ARG A 17 0.123 -7.657 -4.746 1.00 4.72 C ATOM 246 CG ARG A 17 -0.152 -7.627 -6.241 1.00 4.91 C ATOM 247 CD ARG A 17 -1.401 -8.417 -6.594 1.00 5.64 C ATOM 248 NE ARG A 17 -2.605 -7.787 -6.056 1.00 6.08 N ATOM 249 CZ ARG A 17 -3.744 -8.432 -5.792 1.00 6.71 C ATOM 250 NH1 ARG A 17 -3.845 -9.735 -6.027 1.00 6.95 N ATOM 251 NH2 ARG A 17 -4.779 -7.771 -5.292 1.00 7.35 N ATOM 0 H ARG A 17 2.779 -7.345 -5.025 1.00 3.07 H new ATOM 0 HA ARG A 17 0.487 -5.572 -4.423 1.00 3.96 H new ATOM 0 HB2 ARG A 17 0.595 -8.606 -4.492 1.00 4.72 H new ATOM 0 HB3 ARG A 17 -0.826 -7.620 -4.211 1.00 4.72 H new ATOM 0 HG2 ARG A 17 -0.269 -6.594 -6.570 1.00 4.91 H new ATOM 0 HG3 ARG A 17 0.703 -8.038 -6.778 1.00 4.91 H new ATOM 0 HD2 ARG A 17 -1.486 -8.500 -7.678 1.00 5.64 H new ATOM 0 HD3 ARG A 17 -1.314 -9.431 -6.203 1.00 5.64 H new ATOM 0 HE ARG A 17 -2.573 -6.785 -5.869 1.00 6.08 H new ATOM 0 HH11 ARG A 17 -3.051 -10.247 -6.411 1.00 6.95 H new ATOM 0 HH12 ARG A 17 -4.717 -10.224 -5.824 1.00 6.95 H new ATOM 0 HH21 ARG A 17 -4.705 -6.770 -5.109 1.00 7.35 H new ATOM 0 HH22 ARG A 17 -5.649 -8.263 -5.090 1.00 7.35 H new ATOM 265 N GLY A 18 2.529 -6.377 -2.385 1.00 3.74 N ATOM 266 CA GLY A 18 2.922 -6.463 -0.996 1.00 4.13 C ATOM 267 C GLY A 18 2.157 -5.486 -0.128 1.00 3.47 C ATOM 268 O GLY A 18 1.836 -5.780 1.018 1.00 3.77 O ATOM 0 H GLY A 18 3.272 -6.083 -3.019 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.755 -7.477 -0.634 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.990 -6.266 -0.909 1.00 4.13 H new ATOM 272 N PHE A 19 1.845 -4.329 -0.696 1.00 2.98 N ATOM 273 CA PHE A 19 1.062 -3.315 -0.001 1.00 2.82 C ATOM 274 C PHE A 19 -0.405 -3.432 -0.373 1.00 2.44 C ATOM 275 O PHE A 19 -1.176 -2.478 -0.287 1.00 2.82 O ATOM 276 CB PHE A 19 1.602 -1.912 -0.303 1.00 3.43 C ATOM 277 CG PHE A 19 1.891 -1.668 -1.758 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.866 -1.391 -2.652 1.00 4.44 C ATOM 279 CD2 PHE A 19 3.192 -1.713 -2.234 1.00 4.57 C ATOM 280 CE1 PHE A 19 1.131 -1.165 -3.987 1.00 5.34 C ATOM 281 CE2 PHE A 19 3.465 -1.488 -3.570 1.00 5.44 C ATOM 282 CZ PHE A 19 2.432 -1.214 -4.445 1.00 5.79 C ATOM 0 H PHE A 19 2.124 -4.068 -1.642 1.00 2.98 H new ATOM 0 HA PHE A 19 1.152 -3.481 1.072 1.00 2.82 H new ATOM 0 HB2 PHE A 19 0.878 -1.173 0.042 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.516 -1.755 0.270 1.00 3.43 H new ATOM 0 HD1 PHE A 19 -0.153 -1.352 -2.298 1.00 4.44 H new ATOM 0 HD2 PHE A 19 4.002 -1.926 -1.553 1.00 4.57 H new ATOM 0 HE1 PHE A 19 0.323 -0.951 -4.671 1.00 5.34 H new ATOM 0 HE2 PHE A 19 4.483 -1.526 -3.929 1.00 5.44 H new ATOM 0 HZ PHE A 19 2.643 -1.038 -5.489 1.00 5.79 H new HETATM 292 N DBB A 20 -0.770 -4.644 -0.753 1.00 2.27 N HETATM 293 CA DBB A 20 -2.126 -4.995 -1.191 1.00 2.37 C HETATM 294 C DBB A 20 -3.086 -5.087 -0.002 1.00 2.35 C HETATM 295 O DBB A 20 -3.963 -5.948 0.019 1.00 2.88 O HETATM 296 CB DBB A 20 -2.696 -4.012 -2.233 1.00 2.76 C HETATM 297 CG DBB A 20 -1.745 -3.953 -3.431 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.764 -3.611 -3.100 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.654 -4.945 -3.872 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.139 -3.260 -4.175 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.810 -3.021 -1.793 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.039 -5.971 -1.668 1.00 2.37 H new ATOM 304 N LEU A 21 -2.922 -4.200 0.968 1.00 2.48 N ATOM 305 CA LEU A 21 -3.751 -4.216 2.159 1.00 3.21 C ATOM 306 C LEU A 21 -5.127 -3.646 1.849 1.00 3.29 C ATOM 307 O LEU A 21 -5.304 -2.430 1.762 1.00 3.73 O ATOM 308 CB LEU A 21 -3.088 -3.425 3.292 1.00 4.09 C ATOM 309 CG LEU A 21 -3.840 -3.443 4.621 1.00 5.07 C ATOM 310 CD1 LEU A 21 -3.945 -4.864 5.162 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.154 -2.533 5.629 1.00 5.81 C ATOM 0 H LEU A 21 -2.220 -3.460 0.952 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.865 -5.250 2.486 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.086 -3.823 3.454 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.972 -2.390 2.972 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.850 -3.071 4.451 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.484 -4.854 6.109 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.481 -5.487 4.446 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.945 -5.269 5.318 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.701 -2.556 6.571 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.133 -2.877 5.794 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.136 -1.513 5.245 1.00 5.81 H new HETATM 323 N DBB A 22 -6.081 -4.544 1.647 1.00 3.32 N HETATM 324 CA DBB A 22 -7.465 -4.170 1.387 1.00 3.70 C HETATM 325 C DBB A 22 -7.599 -3.398 0.069 1.00 3.47 C HETATM 326 O DBB A 22 -8.539 -2.623 -0.097 1.00 4.09 O HETATM 327 CB DBB A 22 -8.383 -5.412 1.346 1.00 4.22 C HETATM 328 CG DBB A 22 -8.236 -6.169 2.663 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.199 -6.478 2.791 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.526 -5.520 3.490 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -8.878 -7.050 2.650 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.113 -6.055 0.508 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.776 -3.524 2.208 1.00 3.70 H new ATOM 335 N CYS A 23 -6.665 -3.614 -0.838 1.00 3.04 N ATOM 336 CA CYS A 23 -6.682 -2.912 -2.114 1.00 3.51 C ATOM 337 C CYS A 23 -7.597 -3.623 -3.108 1.00 4.08 C ATOM 338 O CYS A 23 -8.268 -2.987 -3.919 1.00 4.80 O ATOM 339 CB CYS A 23 -5.266 -2.810 -2.680 1.00 3.47 C ATOM 340 SG CYS A 23 -4.403 -4.392 -2.743 1.00 3.21 S ATOM 0 H CYS A 23 -5.889 -4.265 -0.719 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.069 -1.907 -1.948 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.314 -2.391 -3.685 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.689 -2.114 -2.071 1.00 3.47 H new ATOM 345 N GLY A 24 -7.626 -4.945 -3.025 1.00 4.12 N ATOM 346 CA GLY A 24 -8.462 -5.715 -3.928 1.00 5.01 C ATOM 347 C GLY A 24 -9.753 -6.185 -3.284 1.00 5.20 C ATOM 348 O GLY A 24 -10.614 -6.748 -3.964 1.00 5.95 O ATOM 0 H GLY A 24 -7.091 -5.497 -2.355 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.698 -5.108 -4.802 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.903 -6.581 -4.283 1.00 5.01 H new ATOM 352 N CYS A 25 -9.906 -5.946 -1.982 1.00 4.80 N ATOM 353 CA CYS A 25 -11.071 -6.436 -1.254 1.00 5.27 C ATOM 354 C CYS A 25 -12.286 -5.542 -1.483 1.00 5.75 C ATOM 355 O CYS A 25 -12.474 -4.535 -0.802 1.00 5.70 O ATOM 356 CB CYS A 25 -10.762 -6.551 0.229 1.00 5.09 C ATOM 357 SG CYS A 25 -10.118 -5.036 0.968 1.00 4.54 S ATOM 0 H CYS A 25 -9.242 -5.420 -1.415 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.312 -7.428 -1.637 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.670 -6.842 0.757 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.037 -7.351 0.377 1.00 5.09 H new ATOM 362 N HIS A 26 -13.100 -5.909 -2.455 1.00 6.47 N ATOM 363 CA HIS A 26 -14.316 -5.160 -2.754 1.00 7.10 C ATOM 364 C HIS A 26 -15.548 -5.976 -2.384 1.00 7.73 C ATOM 365 O HIS A 26 -16.657 -5.672 -2.819 1.00 8.28 O ATOM 366 CB HIS A 26 -14.370 -4.785 -4.239 1.00 7.46 C ATOM 367 CG HIS A 26 -13.294 -3.831 -4.671 1.00 7.74 C ATOM 368 ND1 HIS A 26 -12.274 -4.188 -5.523 1.00 8.20 N ATOM 369 CD2 HIS A 26 -13.091 -2.523 -4.373 1.00 7.97 C ATOM 370 CE1 HIS A 26 -11.491 -3.147 -5.735 1.00 8.66 C ATOM 371 NE2 HIS A 26 -11.966 -2.126 -5.049 1.00 8.54 N ATOM 0 H HIS A 26 -12.945 -6.720 -3.053 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.304 -4.245 -2.161 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.295 -5.694 -4.835 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.342 -4.342 -4.455 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -13.701 -1.910 -3.725 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -10.612 -3.134 -6.363 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -11.561 -1.190 -5.025 1.00 8.54 H new ATOM 380 N PHE A 27 -15.327 -6.999 -1.549 1.00 7.89 N ATOM 381 CA PHE A 27 -16.379 -7.924 -1.120 1.00 8.71 C ATOM 382 C PHE A 27 -16.838 -8.824 -2.261 1.00 9.22 C ATOM 383 O PHE A 27 -17.265 -8.347 -3.320 1.00 9.22 O ATOM 384 CB PHE A 27 -17.578 -7.179 -0.515 1.00 8.94 C ATOM 385 CG PHE A 27 -17.254 -6.449 0.756 1.00 9.29 C ATOM 386 CD1 PHE A 27 -17.127 -7.134 1.951 1.00 9.55 C ATOM 387 CD2 PHE A 27 -17.072 -5.076 0.751 1.00 9.62 C ATOM 388 CE1 PHE A 27 -16.827 -6.463 3.118 1.00 10.15 C ATOM 389 CE2 PHE A 27 -16.770 -4.400 1.914 1.00 10.22 C ATOM 390 CZ PHE A 27 -16.667 -5.105 3.109 1.00 10.49 C ATOM 0 H PHE A 27 -14.411 -7.208 -1.152 1.00 7.89 H new ATOM 0 HA PHE A 27 -15.943 -8.554 -0.344 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -17.959 -6.466 -1.246 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -18.378 -7.893 -0.320 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -17.264 -8.205 1.970 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -17.168 -4.528 -0.175 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -16.718 -7.012 4.042 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -16.615 -3.331 1.898 1.00 10.22 H new ATOM 0 HZ PHE A 27 -16.461 -4.580 4.030 1.00 10.49 H new HETATM 400 N DBU A 28 -16.729 -10.128 -2.055 1.00 9.89 N HETATM 401 CA DBU A 28 -17.120 -11.008 -3.028 1.00 10.57 C HETATM 402 CB DBU A 28 -16.231 -11.466 -3.925 1.00 10.98 C HETATM 403 CG DBU A 28 -14.809 -10.996 -3.854 1.00 10.75 C HETATM 404 C DBU A 28 -18.561 -11.488 -3.100 1.00 11.11 C HETATM 405 O DBU A 28 -19.434 -10.787 -3.613 1.00 11.49 O HETATM 0 HG3 DBU A 28 -14.778 -9.913 -3.971 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -14.383 -11.269 -2.888 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -14.231 -11.464 -4.651 1.00 10.75 H new HETATM 0 HB DBU A 28 -16.540 -12.172 -4.696 1.00 10.98 H new ATOM 411 N GLY A 29 -18.806 -12.676 -2.553 1.00 11.33 N ATOM 412 CA GLY A 29 -20.123 -13.280 -2.644 1.00 12.06 C ATOM 413 C GLY A 29 -20.566 -13.446 -4.078 1.00 12.60 C ATOM 414 O GLY A 29 -21.710 -13.153 -4.421 1.00 12.81 O ATOM 0 H GLY A 29 -18.115 -13.231 -2.048 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -20.112 -14.253 -2.152 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -20.844 -12.661 -2.110 1.00 12.06 H new ATOM 418 N LYS A 30 -19.647 -13.904 -4.918 1.00 13.01 N ATOM 419 CA LYS A 30 -19.897 -13.995 -6.346 1.00 13.70 C ATOM 420 C LYS A 30 -19.224 -15.224 -6.949 1.00 14.21 C ATOM 421 O LYS A 30 -18.017 -15.426 -6.801 1.00 14.40 O ATOM 422 CB LYS A 30 -19.400 -12.716 -7.033 1.00 14.03 C ATOM 423 CG LYS A 30 -19.454 -12.757 -8.560 1.00 14.67 C ATOM 424 CD LYS A 30 -20.855 -13.052 -9.076 1.00 14.85 C ATOM 425 CE LYS A 30 -20.913 -12.968 -10.591 1.00 15.39 C ATOM 426 NZ LYS A 30 -19.907 -13.849 -11.241 1.00 15.72 N ATOM 0 H LYS A 30 -18.720 -14.218 -4.632 1.00 13.01 H new ATOM 0 HA LYS A 30 -20.970 -14.099 -6.506 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -19.998 -11.874 -6.683 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -18.372 -12.528 -6.723 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -19.115 -11.802 -8.960 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -18.765 -13.519 -8.926 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -21.162 -14.047 -8.753 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -21.561 -12.344 -8.643 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -21.911 -13.246 -10.931 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -20.746 -11.937 -10.903 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -19.948 -13.721 -12.272 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -18.956 -13.601 -10.899 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -20.112 -14.841 -11.007 1.00 15.72 H new ATOM 440 N LYS A 31 -20.025 -16.057 -7.600 1.00 14.58 N ATOM 441 CA LYS A 31 -19.509 -17.168 -8.374 1.00 15.24 C ATOM 442 C LYS A 31 -19.297 -16.718 -9.812 1.00 15.53 C ATOM 443 O LYS A 31 -20.303 -16.427 -10.495 1.00 15.77 O ATOM 444 CB LYS A 31 -20.464 -18.364 -8.325 1.00 15.70 C ATOM 445 CG LYS A 31 -20.512 -19.059 -6.975 1.00 16.08 C ATOM 446 CD LYS A 31 -19.159 -19.641 -6.598 1.00 16.54 C ATOM 447 CE LYS A 31 -19.208 -20.379 -5.265 1.00 17.12 C ATOM 448 NZ LYS A 31 -19.575 -19.480 -4.138 1.00 17.62 N ATOM 449 OXT LYS A 31 -18.135 -16.641 -10.241 1.00 15.66 O ATOM 0 H LYS A 31 -21.042 -15.979 -7.604 1.00 14.58 H new ATOM 0 HA LYS A 31 -18.559 -17.486 -7.946 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -21.467 -18.026 -8.584 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -20.165 -19.087 -9.084 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -20.830 -18.350 -6.211 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -21.257 -19.854 -7.001 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -18.828 -20.325 -7.379 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -18.422 -18.840 -6.542 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -19.930 -21.193 -5.329 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -18.236 -20.831 -5.066 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -19.448 -19.984 -3.237 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -18.965 -18.638 -4.153 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -20.569 -19.189 -4.235 1.00 17.62 H new TER 463 LYS A 31