USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 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 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+ -175:sc= 0 (180deg=-0.0386) USER MOD Single : A 10 LYS NZ :NH3+ 156:sc= 1.21 (180deg=1.01) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc=-0.00206 (180deg=-0.125) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS :FLIP no HE2:sc= 0.105 F(o=-0.48,f=0.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 8.154 27.961 2.843 1.00 10.75 C HETATM 2 O 2OP A 1 7.295 27.891 1.968 1.00 10.89 O HETATM 3 CB 2OP A 1 6.971 29.812 4.060 1.00 11.39 C HETATM 4 OHN 2OP A 1 9.080 30.180 2.931 1.00 11.41 O HETATM 5 CA 2OP A 1 8.322 29.223 3.673 1.00 11.16 C HETATM 0 HHN 2OP A 1 9.188 30.996 3.464 1.00 11.41 H new HETATM 0 HB3 2OP A 1 6.411 30.061 3.159 1.00 11.39 H new HETATM 0 HB2 2OP A 1 6.411 29.083 4.646 1.00 11.39 H new HETATM 0 HB1 2OP A 1 7.124 30.714 4.653 1.00 11.39 H new HETATM 0 HA 2OP A 1 8.850 28.967 4.592 1.00 11.16 H new ATOM 11 N ALA A 2 9.007 26.982 3.099 1.00 10.47 N ATOM 12 CA ALA A 2 8.982 25.728 2.357 1.00 10.32 C ATOM 13 C ALA A 2 8.112 24.696 3.068 1.00 9.54 C ATOM 14 O ALA A 2 7.793 23.647 2.508 1.00 9.39 O ATOM 15 CB ALA A 2 10.393 25.196 2.178 1.00 10.73 C ATOM 0 H ALA A 2 9.729 27.031 3.818 1.00 10.47 H new ATOM 0 HA ALA A 2 8.551 25.919 1.374 1.00 10.32 H new ATOM 0 HB1 ALA A 2 10.361 24.259 1.622 1.00 10.73 H new ATOM 0 HB2 ALA A 2 10.989 25.924 1.628 1.00 10.73 H new ATOM 0 HB3 ALA A 2 10.843 25.023 3.155 1.00 10.73 H new HETATM 21 N DHA A 3 7.744 24.991 4.302 1.00 9.30 N HETATM 22 CA DHA A 3 6.970 24.107 5.003 1.00 8.83 C HETATM 23 CB DHA A 3 5.639 24.244 5.011 1.00 9.43 C HETATM 24 C DHA A 3 7.610 22.961 5.771 1.00 7.89 C HETATM 25 O DHA A 3 7.261 22.697 6.917 1.00 7.61 O HETATM 0 HB2 DHA A 3 5.022 23.540 5.569 1.00 9.43 H new HETATM 0 HB1 DHA A 3 5.172 25.060 4.459 1.00 9.43 H new ATOM 29 N ILE A 4 8.564 22.302 5.119 1.00 7.68 N ATOM 30 CA ILE A 4 9.293 21.181 5.703 1.00 7.07 C ATOM 31 C ILE A 4 8.363 19.997 5.946 1.00 6.34 C ATOM 32 O ILE A 4 7.773 19.848 7.020 1.00 6.50 O ATOM 33 CB ILE A 4 10.010 21.569 7.018 1.00 7.70 C ATOM 34 CG1 ILE A 4 10.926 22.777 6.790 1.00 8.23 C ATOM 35 CG2 ILE A 4 10.816 20.393 7.551 1.00 8.17 C ATOM 36 CD1 ILE A 4 11.561 23.311 8.059 1.00 9.02 C ATOM 0 H ILE A 4 8.854 22.531 4.168 1.00 7.68 H new ATOM 0 HA ILE A 4 10.058 20.894 4.982 1.00 7.07 H new ATOM 0 HB ILE A 4 9.254 21.837 7.756 1.00 7.70 H new ATOM 0 HG12 ILE A 4 11.714 22.497 6.091 1.00 8.23 H new ATOM 0 HG13 ILE A 4 10.350 23.574 6.319 1.00 8.23 H new ATOM 0 HG21 ILE A 4 11.314 20.683 8.476 1.00 8.17 H new ATOM 0 HG22 ILE A 4 10.149 19.553 7.746 1.00 8.17 H new ATOM 0 HG23 ILE A 4 11.563 20.100 6.813 1.00 8.17 H new ATOM 0 HD11 ILE A 4 12.195 24.164 7.818 1.00 9.02 H new ATOM 0 HD12 ILE A 4 10.781 23.623 8.753 1.00 9.02 H new ATOM 0 HD13 ILE A 4 12.165 22.530 8.520 1.00 9.02 H new ATOM 48 N VAL A 5 8.227 19.163 4.935 1.00 5.86 N ATOM 49 CA VAL A 5 7.363 18.002 5.023 1.00 5.39 C ATOM 50 C VAL A 5 8.159 16.796 5.499 1.00 4.84 C ATOM 51 O VAL A 5 9.292 16.583 5.072 1.00 5.05 O ATOM 52 CB VAL A 5 6.705 17.684 3.657 1.00 5.80 C ATOM 53 CG1 VAL A 5 5.746 16.506 3.774 1.00 6.13 C ATOM 54 CG2 VAL A 5 5.987 18.909 3.113 1.00 6.12 C ATOM 0 H VAL A 5 8.705 19.268 4.040 1.00 5.86 H new ATOM 0 HA VAL A 5 6.573 18.226 5.739 1.00 5.39 H new ATOM 0 HB VAL A 5 7.494 17.407 2.957 1.00 5.80 H new ATOM 0 HG11 VAL A 5 5.298 16.304 2.801 1.00 6.13 H new ATOM 0 HG12 VAL A 5 6.291 15.625 4.112 1.00 6.13 H new ATOM 0 HG13 VAL A 5 4.962 16.745 4.492 1.00 6.13 H new ATOM 0 HG21 VAL A 5 5.531 18.667 2.153 1.00 6.12 H new ATOM 0 HG22 VAL A 5 5.213 19.218 3.815 1.00 6.12 H new ATOM 0 HG23 VAL A 5 6.702 19.721 2.980 1.00 6.12 H new ATOM 64 N LYS A 6 7.575 16.027 6.402 1.00 4.59 N ATOM 65 CA LYS A 6 8.215 14.815 6.887 1.00 4.51 C ATOM 66 C LYS A 6 8.097 13.717 5.835 1.00 4.14 C ATOM 67 O LYS A 6 6.998 13.414 5.367 1.00 4.24 O ATOM 68 CB LYS A 6 7.601 14.350 8.214 1.00 4.97 C ATOM 69 CG LYS A 6 7.911 15.260 9.408 1.00 5.35 C ATOM 70 CD LYS A 6 7.096 16.546 9.374 1.00 5.83 C ATOM 71 CE LYS A 6 7.536 17.523 10.459 1.00 6.35 C ATOM 72 NZ LYS A 6 7.396 16.953 11.828 1.00 7.12 N ATOM 0 H LYS A 6 6.662 16.219 6.813 1.00 4.59 H new ATOM 0 HA LYS A 6 9.268 15.032 7.069 1.00 4.51 H new ATOM 0 HB2 LYS A 6 6.520 14.282 8.096 1.00 4.97 H new ATOM 0 HB3 LYS A 6 7.962 13.345 8.435 1.00 4.97 H new ATOM 0 HG2 LYS A 6 7.704 14.725 10.335 1.00 5.35 H new ATOM 0 HG3 LYS A 6 8.973 15.504 9.411 1.00 5.35 H new ATOM 0 HD2 LYS A 6 7.200 17.017 8.397 1.00 5.83 H new ATOM 0 HD3 LYS A 6 6.040 16.311 9.503 1.00 5.83 H new ATOM 0 HE2 LYS A 6 8.575 17.805 10.290 1.00 6.35 H new ATOM 0 HE3 LYS A 6 6.943 18.434 10.386 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 7.626 17.682 12.533 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 6.418 16.630 11.971 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 8.046 16.148 11.937 1.00 7.12 H new HETATM 86 N DBU A 7 9.228 13.143 5.446 1.00 4.16 N HETATM 87 CA DBU A 7 9.204 12.174 4.480 1.00 4.09 C HETATM 88 CB DBU A 7 9.307 10.882 4.817 1.00 4.81 C HETATM 89 CG DBU A 7 9.447 10.523 6.270 1.00 5.68 C HETATM 90 C DBU A 7 9.069 12.550 3.002 1.00 3.54 C HETATM 91 O DBU A 7 9.745 11.986 2.137 1.00 3.86 O HETATM 0 HG3 DBU A 7 10.347 10.986 6.674 1.00 5.68 H new HETATM 0 HG2 DBU A 7 8.577 10.882 6.819 1.00 5.68 H new HETATM 0 HG1 DBU A 7 9.519 9.440 6.372 1.00 5.68 H new HETATM 0 HB DBU A 7 9.290 10.105 4.052 1.00 4.81 H new HETATM 97 N DBU A 8 8.203 13.517 2.726 1.00 3.20 N HETATM 98 CA DBU A 8 8.019 13.921 1.431 1.00 3.28 C HETATM 99 CB DBU A 8 8.557 15.072 0.989 1.00 4.07 C HETATM 100 CG DBU A 8 9.363 15.907 1.938 1.00 4.67 C HETATM 101 C DBU A 8 7.199 13.072 0.471 1.00 3.03 C HETATM 102 O DBU A 8 6.017 13.332 0.241 1.00 3.43 O HETATM 0 HG3 DBU A 8 8.740 16.202 2.782 1.00 4.67 H new HETATM 0 HG2 DBU A 8 10.213 15.329 2.300 1.00 4.67 H new HETATM 0 HG1 DBU A 8 9.723 16.798 1.423 1.00 4.67 H new HETATM 0 HB DBU A 8 8.409 15.392 -0.042 1.00 4.07 H new ATOM 108 N ILE A 9 7.830 12.047 -0.070 1.00 2.97 N ATOM 109 CA ILE A 9 7.175 11.158 -1.012 1.00 3.26 C ATOM 110 C ILE A 9 6.217 10.224 -0.266 1.00 2.87 C ATOM 111 O ILE A 9 6.479 9.813 0.859 1.00 3.04 O ATOM 112 CB ILE A 9 8.219 10.343 -1.823 1.00 4.20 C ATOM 113 CG1 ILE A 9 7.527 9.416 -2.817 1.00 4.95 C ATOM 114 CG2 ILE A 9 9.130 9.543 -0.904 1.00 4.84 C ATOM 115 CD1 ILE A 9 6.755 10.146 -3.894 1.00 5.93 C ATOM 0 H ILE A 9 8.802 11.808 0.128 1.00 2.97 H new ATOM 0 HA ILE A 9 6.602 11.759 -1.718 1.00 3.26 H new ATOM 0 HB ILE A 9 8.834 11.053 -2.376 1.00 4.20 H new ATOM 0 HG12 ILE A 9 8.276 8.779 -3.288 1.00 4.95 H new ATOM 0 HG13 ILE A 9 6.846 8.760 -2.275 1.00 4.95 H new ATOM 0 HG21 ILE A 9 9.849 8.983 -1.502 1.00 4.84 H new ATOM 0 HG22 ILE A 9 9.662 10.222 -0.238 1.00 4.84 H new ATOM 0 HG23 ILE A 9 8.532 8.849 -0.313 1.00 4.84 H new ATOM 0 HD11 ILE A 9 6.291 9.422 -4.563 1.00 5.93 H new ATOM 0 HD12 ILE A 9 5.983 10.762 -3.434 1.00 5.93 H new ATOM 0 HD13 ILE A 9 7.435 10.781 -4.462 1.00 5.93 H new ATOM 127 N LYS A 10 5.095 9.911 -0.904 1.00 3.00 N ATOM 128 CA LYS A 10 4.080 9.062 -0.285 1.00 3.16 C ATOM 129 C LYS A 10 4.250 7.617 -0.746 1.00 2.99 C ATOM 130 O LYS A 10 3.291 6.842 -0.803 1.00 3.33 O ATOM 131 CB LYS A 10 2.672 9.564 -0.630 1.00 4.04 C ATOM 132 CG LYS A 10 2.374 10.986 -0.164 1.00 4.71 C ATOM 133 CD LYS A 10 2.956 12.037 -1.104 1.00 5.57 C ATOM 134 CE LYS A 10 2.694 13.451 -0.603 1.00 6.49 C ATOM 135 NZ LYS A 10 3.414 13.744 0.653 1.00 7.12 N ATOM 0 H LYS A 10 4.864 10.230 -1.845 1.00 3.00 H new ATOM 0 HA LYS A 10 4.207 9.106 0.797 1.00 3.16 H new ATOM 0 HB2 LYS A 10 2.537 9.514 -1.710 1.00 4.04 H new ATOM 0 HB3 LYS A 10 1.941 8.889 -0.186 1.00 4.04 H new ATOM 0 HG2 LYS A 10 1.295 11.124 -0.092 1.00 4.71 H new ATOM 0 HG3 LYS A 10 2.781 11.131 0.837 1.00 4.71 H new ATOM 0 HD2 LYS A 10 4.030 11.880 -1.204 1.00 5.57 H new ATOM 0 HD3 LYS A 10 2.522 11.917 -2.097 1.00 5.57 H new ATOM 0 HE2 LYS A 10 2.996 14.167 -1.368 1.00 6.49 H new ATOM 0 HE3 LYS A 10 1.624 13.586 -0.445 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 3.549 14.771 0.744 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 2.859 13.395 1.461 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 4.341 13.272 0.640 1.00 7.12 H new ATOM 149 N ALA A 11 5.485 7.266 -1.053 1.00 3.02 N ATOM 150 CA ALA A 11 5.829 5.929 -1.511 1.00 3.25 C ATOM 151 C ALA A 11 7.282 5.621 -1.171 1.00 2.81 C ATOM 152 O ALA A 11 8.154 6.468 -1.342 1.00 3.21 O ATOM 153 CB ALA A 11 5.595 5.794 -3.005 1.00 4.37 C ATOM 0 H ALA A 11 6.281 7.900 -0.992 1.00 3.02 H new ATOM 0 HA ALA A 11 5.186 5.211 -1.001 1.00 3.25 H new ATOM 0 HB1 ALA A 11 5.859 4.786 -3.325 1.00 4.37 H new ATOM 0 HB2 ALA A 11 4.545 5.982 -3.227 1.00 4.37 H new ATOM 0 HB3 ALA A 11 6.213 6.517 -3.537 1.00 4.37 H new HETATM 159 N DAL A 12 7.531 4.420 -0.674 1.00 2.53 N HETATM 160 CA DAL A 12 8.882 4.021 -0.293 1.00 2.50 C HETATM 161 C DAL A 12 9.208 4.550 1.096 1.00 2.71 C HETATM 162 O DAL A 12 10.239 5.196 1.301 1.00 3.27 O HETATM 163 CB DAL A 12 8.997 2.496 -0.327 1.00 2.64 C HETATM 0 HB2 DAL A 12 8.785 2.137 -1.334 1.00 2.64 H new HETATM 0 HB1 DAL A 12 10.007 2.201 -0.042 1.00 2.64 H new HETATM 0 HA DAL A 12 9.596 4.443 -1.000 1.00 2.50 H new HETATM 0 H DAL A 12 6.837 3.711 -0.910 1.00 2.53 H new ATOM 168 N LYS A 13 8.325 4.267 2.043 1.00 3.03 N ATOM 169 CA LYS A 13 8.482 4.762 3.398 1.00 3.96 C ATOM 170 C LYS A 13 9.309 3.799 4.248 1.00 4.18 C ATOM 171 O LYS A 13 10.506 4.013 4.448 1.00 4.91 O ATOM 172 CB LYS A 13 7.114 4.993 4.052 1.00 4.62 C ATOM 173 CG LYS A 13 6.258 6.019 3.319 1.00 5.29 C ATOM 174 CD LYS A 13 6.927 7.383 3.278 1.00 5.91 C ATOM 175 CE LYS A 13 7.096 7.975 4.669 1.00 6.40 C ATOM 176 NZ LYS A 13 5.790 8.243 5.329 1.00 7.20 N ATOM 0 H LYS A 13 7.493 3.696 1.895 1.00 3.03 H new ATOM 0 HA LYS A 13 9.013 5.712 3.341 1.00 3.96 H new ATOM 0 HB2 LYS A 13 6.576 4.046 4.095 1.00 4.62 H new ATOM 0 HB3 LYS A 13 7.262 5.323 5.080 1.00 4.62 H new ATOM 0 HG2 LYS A 13 6.069 5.675 2.302 1.00 5.29 H new ATOM 0 HG3 LYS A 13 5.289 6.103 3.812 1.00 5.29 H new ATOM 0 HD2 LYS A 13 7.903 7.294 2.800 1.00 5.91 H new ATOM 0 HD3 LYS A 13 6.332 8.060 2.665 1.00 5.91 H new ATOM 0 HE2 LYS A 13 7.678 7.290 5.285 1.00 6.40 H new ATOM 0 HE3 LYS A 13 7.664 8.903 4.600 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 5.944 8.812 6.186 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 5.171 8.763 4.675 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 5.340 7.342 5.588 1.00 7.20 H new ATOM 190 N LYS A 14 8.679 2.734 4.728 1.00 3.94 N ATOM 191 CA LYS A 14 9.342 1.805 5.634 1.00 4.48 C ATOM 192 C LYS A 14 9.476 0.419 5.010 1.00 3.90 C ATOM 193 O LYS A 14 10.582 -0.061 4.761 1.00 3.93 O ATOM 194 CB LYS A 14 8.566 1.697 6.956 1.00 5.45 C ATOM 195 CG LYS A 14 8.382 3.021 7.684 1.00 6.19 C ATOM 196 CD LYS A 14 9.708 3.625 8.122 1.00 7.27 C ATOM 197 CE LYS A 14 9.487 4.842 9.006 1.00 8.18 C ATOM 198 NZ LYS A 14 10.763 5.485 9.414 1.00 8.73 N ATOM 0 H LYS A 14 7.713 2.493 4.506 1.00 3.94 H new ATOM 0 HA LYS A 14 10.341 2.196 5.829 1.00 4.48 H new ATOM 0 HB2 LYS A 14 7.585 1.267 6.754 1.00 5.45 H new ATOM 0 HB3 LYS A 14 9.088 1.003 7.615 1.00 5.45 H new ATOM 0 HG2 LYS A 14 7.863 3.723 7.032 1.00 6.19 H new ATOM 0 HG3 LYS A 14 7.748 2.868 8.557 1.00 6.19 H new ATOM 0 HD2 LYS A 14 10.290 2.879 8.663 1.00 7.27 H new ATOM 0 HD3 LYS A 14 10.290 3.909 7.245 1.00 7.27 H new ATOM 0 HE2 LYS A 14 8.872 5.567 8.474 1.00 8.18 H new ATOM 0 HE3 LYS A 14 8.932 4.545 9.896 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 10.560 6.309 10.015 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 11.341 4.803 9.945 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 11.283 5.793 8.567 1.00 8.73 H new ATOM 212 N LEU A 15 8.345 -0.219 4.756 1.00 3.89 N ATOM 213 CA LEU A 15 8.340 -1.586 4.253 1.00 3.83 C ATOM 214 C LEU A 15 8.190 -1.606 2.742 1.00 3.02 C ATOM 215 O LEU A 15 9.016 -2.181 2.035 1.00 3.44 O ATOM 216 CB LEU A 15 7.195 -2.382 4.889 1.00 4.58 C ATOM 217 CG LEU A 15 7.141 -2.351 6.418 1.00 5.64 C ATOM 218 CD1 LEU A 15 5.988 -3.202 6.927 1.00 6.37 C ATOM 219 CD2 LEU A 15 8.456 -2.827 7.013 1.00 6.32 C ATOM 0 H LEU A 15 7.418 0.186 4.889 1.00 3.89 H new ATOM 0 HA LEU A 15 9.292 -2.045 4.518 1.00 3.83 H new ATOM 0 HB2 LEU A 15 6.251 -1.999 4.502 1.00 4.58 H new ATOM 0 HB3 LEU A 15 7.275 -3.420 4.567 1.00 4.58 H new ATOM 0 HG LEU A 15 6.977 -1.321 6.733 1.00 5.64 H new ATOM 0 HD11 LEU A 15 5.964 -3.169 8.016 1.00 6.37 H new ATOM 0 HD12 LEU A 15 5.049 -2.816 6.532 1.00 6.37 H new ATOM 0 HD13 LEU A 15 6.124 -4.232 6.598 1.00 6.37 H new ATOM 0 HD21 LEU A 15 8.395 -2.797 8.101 1.00 6.32 H new ATOM 0 HD22 LEU A 15 8.653 -3.849 6.689 1.00 6.32 H new ATOM 0 HD23 LEU A 15 9.264 -2.177 6.677 1.00 6.32 H new ATOM 231 N CYS A 16 7.112 -0.978 2.270 1.00 2.39 N ATOM 232 CA CYS A 16 6.769 -0.920 0.850 1.00 2.19 C ATOM 233 C CYS A 16 6.658 -2.304 0.216 1.00 2.67 C ATOM 234 O CYS A 16 6.568 -2.436 -0.998 1.00 3.24 O ATOM 235 CB CYS A 16 7.800 -0.063 0.143 1.00 2.35 C ATOM 236 SG CYS A 16 7.710 1.670 0.619 1.00 2.48 S ATOM 0 H CYS A 16 6.446 -0.491 2.870 1.00 2.39 H new ATOM 0 HA CYS A 16 5.781 -0.473 0.745 1.00 2.19 H new ATOM 0 HB2 CYS A 16 8.797 -0.445 0.364 1.00 2.35 H new ATOM 0 HB3 CYS A 16 7.659 -0.147 -0.935 1.00 2.35 H new ATOM 241 N ARG A 17 6.618 -3.329 1.046 1.00 3.07 N ATOM 242 CA ARG A 17 6.495 -4.701 0.588 1.00 3.96 C ATOM 243 C ARG A 17 5.211 -5.303 1.127 1.00 4.14 C ATOM 244 O ARG A 17 4.950 -6.496 0.994 1.00 4.92 O ATOM 245 CB ARG A 17 7.712 -5.508 1.029 1.00 4.72 C ATOM 246 CG ARG A 17 7.916 -5.522 2.540 1.00 4.91 C ATOM 247 CD ARG A 17 9.352 -5.860 2.895 1.00 5.64 C ATOM 248 NE ARG A 17 10.286 -4.836 2.426 1.00 6.08 N ATOM 249 CZ ARG A 17 11.582 -5.050 2.211 1.00 6.71 C ATOM 250 NH1 ARG A 17 12.113 -6.249 2.428 1.00 6.95 N ATOM 251 NH2 ARG A 17 12.353 -4.059 1.788 1.00 7.35 N ATOM 0 H ARG A 17 6.670 -3.234 2.060 1.00 3.07 H new ATOM 0 HA ARG A 17 6.454 -4.723 -0.501 1.00 3.96 H new ATOM 0 HB2 ARG A 17 7.606 -6.533 0.675 1.00 4.72 H new ATOM 0 HB3 ARG A 17 8.603 -5.097 0.554 1.00 4.72 H new ATOM 0 HG2 ARG A 17 7.656 -4.548 2.954 1.00 4.91 H new ATOM 0 HG3 ARG A 17 7.245 -6.251 2.994 1.00 4.91 H new ATOM 0 HD2 ARG A 17 9.443 -5.967 3.976 1.00 5.64 H new ATOM 0 HD3 ARG A 17 9.618 -6.822 2.456 1.00 5.64 H new ATOM 0 HE ARG A 17 9.921 -3.899 2.253 1.00 6.08 H new ATOM 0 HH11 ARG A 17 11.526 -7.014 2.762 1.00 6.95 H new ATOM 0 HH12 ARG A 17 13.107 -6.404 2.261 1.00 6.95 H new ATOM 0 HH21 ARG A 17 11.953 -3.134 1.628 1.00 7.35 H new ATOM 0 HH22 ARG A 17 13.346 -4.221 1.623 1.00 7.35 H new ATOM 265 N GLY A 18 4.409 -4.435 1.719 1.00 3.74 N ATOM 266 CA GLY A 18 3.145 -4.841 2.296 1.00 4.13 C ATOM 267 C GLY A 18 1.983 -4.264 1.527 1.00 3.47 C ATOM 268 O GLY A 18 0.852 -4.245 2.006 1.00 3.77 O ATOM 0 H GLY A 18 4.615 -3.440 1.811 1.00 3.74 H new ATOM 0 HA2 GLY A 18 3.077 -5.929 2.300 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.095 -4.514 3.335 1.00 4.13 H new ATOM 272 N PHE A 19 2.271 -3.780 0.331 1.00 2.98 N ATOM 273 CA PHE A 19 1.253 -3.173 -0.489 1.00 2.82 C ATOM 274 C PHE A 19 0.337 -4.249 -1.047 1.00 2.44 C ATOM 275 O PHE A 19 0.792 -5.212 -1.662 1.00 2.82 O ATOM 276 CB PHE A 19 1.880 -2.368 -1.632 1.00 3.43 C ATOM 277 CG PHE A 19 0.899 -1.455 -2.295 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.462 -0.317 -1.643 1.00 4.57 C ATOM 279 CD2 PHE A 19 0.410 -1.732 -3.559 1.00 4.44 C ATOM 280 CE1 PHE A 19 -0.448 0.533 -2.244 1.00 5.44 C ATOM 281 CE2 PHE A 19 -0.499 -0.887 -4.168 1.00 5.34 C ATOM 282 CZ PHE A 19 -0.931 0.247 -3.508 1.00 5.79 C ATOM 0 H PHE A 19 3.201 -3.798 -0.088 1.00 2.98 H new ATOM 0 HA PHE A 19 0.672 -2.488 0.128 1.00 2.82 H new ATOM 0 HB2 PHE A 19 2.713 -1.781 -1.245 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.291 -3.054 -2.373 1.00 3.43 H new ATOM 0 HD1 PHE A 19 0.835 -0.090 -0.655 1.00 4.57 H new ATOM 0 HD2 PHE A 19 0.743 -2.620 -4.077 1.00 4.44 H new ATOM 0 HE1 PHE A 19 -0.782 1.420 -1.726 1.00 5.44 H new ATOM 0 HE2 PHE A 19 -0.870 -1.113 -5.157 1.00 5.34 H new ATOM 0 HZ PHE A 19 -1.644 0.908 -3.978 1.00 5.79 H new HETATM 292 N DBB A 20 -0.950 -4.078 -0.818 1.00 2.27 N HETATM 293 CA DBB A 20 -1.929 -5.072 -1.204 1.00 2.37 C HETATM 294 C DBB A 20 -2.836 -5.371 -0.009 1.00 2.35 C HETATM 295 O DBB A 20 -3.353 -6.480 0.129 1.00 2.88 O HETATM 296 CB DBB A 20 -2.748 -4.591 -2.413 1.00 2.76 C HETATM 297 CG DBB A 20 -2.199 -5.270 -3.668 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.150 -5.002 -3.798 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.287 -6.352 -3.565 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.768 -4.941 -4.538 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.683 -3.507 -2.509 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.418 -5.987 -1.502 1.00 2.37 H new HETATM 0 H DBB A 20 -0.953 -3.701 0.130 1.00 2.27 H new ATOM 304 N LEU A 21 -2.992 -4.371 0.843 1.00 2.48 N ATOM 305 CA LEU A 21 -3.789 -4.497 2.051 1.00 3.21 C ATOM 306 C LEU A 21 -5.093 -3.730 1.889 1.00 3.29 C ATOM 307 O LEU A 21 -5.103 -2.494 1.890 1.00 3.73 O ATOM 308 CB LEU A 21 -3.006 -3.972 3.260 1.00 4.09 C ATOM 309 CG LEU A 21 -3.755 -3.997 4.589 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.082 -5.423 5.002 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.933 -3.312 5.669 1.00 5.81 C ATOM 0 H LEU A 21 -2.570 -3.451 0.717 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.017 -5.549 2.220 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.095 -4.562 3.365 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.700 -2.946 3.055 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.693 -3.456 4.462 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.616 -5.413 5.952 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.707 -5.888 4.240 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.158 -5.991 5.111 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.479 -3.337 6.612 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -1.982 -3.831 5.786 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -2.748 -2.276 5.384 1.00 5.81 H new HETATM 323 N DBB A 22 -6.183 -4.465 1.736 1.00 3.32 N HETATM 324 CA DBB A 22 -7.493 -3.864 1.536 1.00 3.70 C HETATM 325 C DBB A 22 -7.537 -3.128 0.200 1.00 3.47 C HETATM 326 O DBB A 22 -8.188 -2.094 0.057 1.00 4.09 O HETATM 327 CB DBB A 22 -8.606 -4.928 1.587 1.00 4.22 C HETATM 328 CG DBB A 22 -8.878 -5.258 3.047 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.969 -5.644 3.508 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.196 -4.357 3.571 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -9.664 -6.011 3.110 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.302 -5.823 1.045 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.664 -3.152 2.344 1.00 3.70 H new ATOM 335 N CYS A 23 -6.821 -3.667 -0.767 1.00 3.04 N ATOM 336 CA CYS A 23 -6.690 -3.044 -2.069 1.00 3.51 C ATOM 337 C CYS A 23 -7.616 -3.712 -3.073 1.00 4.08 C ATOM 338 O CYS A 23 -8.313 -3.044 -3.841 1.00 4.80 O ATOM 339 CB CYS A 23 -5.239 -3.161 -2.531 1.00 3.47 C ATOM 340 SG CYS A 23 -4.545 -4.802 -2.249 1.00 3.21 S ATOM 0 H CYS A 23 -6.315 -4.547 -0.673 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.969 -1.993 -1.997 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.181 -2.925 -3.593 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.635 -2.421 -2.006 1.00 3.47 H new ATOM 345 N GLY A 24 -7.625 -5.038 -3.054 1.00 4.12 N ATOM 346 CA GLY A 24 -8.468 -5.793 -3.956 1.00 5.01 C ATOM 347 C GLY A 24 -9.698 -6.322 -3.245 1.00 5.20 C ATOM 348 O GLY A 24 -10.445 -7.133 -3.797 1.00 5.95 O ATOM 0 H GLY A 24 -7.059 -5.607 -2.425 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.771 -5.160 -4.790 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.902 -6.624 -4.376 1.00 5.01 H new ATOM 352 N CYS A 25 -9.906 -5.862 -2.022 1.00 4.80 N ATOM 353 CA CYS A 25 -11.054 -6.282 -1.241 1.00 5.27 C ATOM 354 C CYS A 25 -12.297 -5.521 -1.668 1.00 5.75 C ATOM 355 O CYS A 25 -12.447 -4.331 -1.388 1.00 5.70 O ATOM 356 CB CYS A 25 -10.801 -6.094 0.241 1.00 5.09 C ATOM 357 SG CYS A 25 -10.119 -4.491 0.688 1.00 4.54 S ATOM 0 H CYS A 25 -9.293 -5.197 -1.550 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.216 -7.344 -1.425 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.739 -6.237 0.777 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.118 -6.872 0.581 1.00 5.09 H new ATOM 362 N HIS A 26 -13.175 -6.212 -2.359 1.00 6.47 N ATOM 363 CA HIS A 26 -14.450 -5.634 -2.753 1.00 7.10 C ATOM 364 C HIS A 26 -15.395 -5.640 -1.572 1.00 7.73 C ATOM 365 O HIS A 26 -15.961 -4.611 -1.203 1.00 8.28 O ATOM 366 CB HIS A 26 -15.068 -6.405 -3.927 1.00 7.46 C ATOM 367 CG HIS A 26 -14.348 -6.219 -5.225 1.00 7.74 C ATOM 368 ND1 HIS A 26 -13.056 -6.425 -5.561 1.00 8.20 N flip ATOM 369 CD2 HIS A 26 -14.975 -5.792 -6.373 1.00 7.97 C flip ATOM 370 CE1 HIS A 26 -12.929 -6.124 -6.894 1.00 8.66 C flip ATOM 371 NE2 HIS A 26 -14.100 -5.744 -7.363 1.00 8.54 N flip ATOM 0 H HIS A 26 -13.034 -7.176 -2.662 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.279 -4.608 -3.078 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -15.085 -7.467 -3.682 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -16.104 -6.090 -4.050 1.00 7.46 H new ATOM 0 HD1 HIS A 26 -12.313 -6.745 -4.940 1.00 8.20 H new ATOM 0 HD2 HIS A 26 -16.021 -5.536 -6.453 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -12.016 -6.188 -7.467 1.00 8.66 H new ATOM 380 N PHE A 27 -15.548 -6.808 -0.957 1.00 7.89 N ATOM 381 CA PHE A 27 -16.342 -6.933 0.246 1.00 8.71 C ATOM 382 C PHE A 27 -15.484 -7.473 1.382 1.00 9.22 C ATOM 383 O PHE A 27 -15.967 -7.726 2.488 1.00 9.22 O ATOM 384 CB PHE A 27 -17.557 -7.842 0.006 1.00 8.94 C ATOM 385 CG PHE A 27 -17.214 -9.269 -0.324 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.788 -9.619 -1.595 1.00 9.62 C ATOM 387 CD2 PHE A 27 -17.324 -10.264 0.635 1.00 9.55 C ATOM 388 CE1 PHE A 27 -16.480 -10.930 -1.897 1.00 10.22 C ATOM 389 CE2 PHE A 27 -17.017 -11.576 0.329 1.00 10.15 C ATOM 390 CZ PHE A 27 -16.594 -11.909 -0.936 1.00 10.49 C ATOM 0 H PHE A 27 -15.129 -7.681 -1.278 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.711 -5.946 0.523 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -18.186 -7.829 0.896 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -18.150 -7.427 -0.809 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -16.696 -8.859 -2.357 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -17.653 -10.011 1.632 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -16.148 -11.189 -2.892 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -17.110 -12.342 1.085 1.00 10.15 H new ATOM 0 HZ PHE A 27 -16.352 -12.934 -1.175 1.00 10.49 H new HETATM 400 N DBU A 28 -14.193 -7.630 1.093 1.00 9.89 N HETATM 401 CA DBU A 28 -13.336 -8.139 2.038 1.00 10.57 C HETATM 402 CB DBU A 28 -12.919 -9.415 1.950 1.00 10.98 C HETATM 403 CG DBU A 28 -13.404 -10.269 0.818 1.00 10.75 C HETATM 404 C DBU A 28 -12.837 -7.273 3.185 1.00 11.11 C HETATM 405 O DBU A 28 -11.632 -7.146 3.405 1.00 11.49 O HETATM 0 HG3 DBU A 28 -14.491 -10.342 0.857 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -13.105 -9.821 -0.130 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -12.970 -11.265 0.902 1.00 10.75 H new HETATM 0 HB DBU A 28 -12.235 -9.823 2.694 1.00 10.98 H new ATOM 411 N GLY A 29 -13.768 -6.671 3.907 1.00 11.33 N ATOM 412 CA GLY A 29 -13.415 -5.838 5.029 1.00 12.06 C ATOM 413 C GLY A 29 -13.701 -6.526 6.346 1.00 12.60 C ATOM 414 O GLY A 29 -14.840 -6.537 6.815 1.00 12.81 O ATOM 0 H GLY A 29 -14.770 -6.747 3.731 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -12.357 -5.582 4.974 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -13.972 -4.903 4.978 1.00 12.06 H new ATOM 418 N LYS A 30 -12.671 -7.107 6.941 1.00 13.01 N ATOM 419 CA LYS A 30 -12.829 -7.825 8.193 1.00 13.70 C ATOM 420 C LYS A 30 -12.828 -6.846 9.368 1.00 14.21 C ATOM 421 O LYS A 30 -11.775 -6.449 9.868 1.00 14.40 O ATOM 422 CB LYS A 30 -11.728 -8.875 8.367 1.00 14.03 C ATOM 423 CG LYS A 30 -11.946 -9.806 9.549 1.00 14.67 C ATOM 424 CD LYS A 30 -13.256 -10.576 9.425 1.00 14.85 C ATOM 425 CE LYS A 30 -13.263 -11.473 8.204 1.00 15.39 C ATOM 426 NZ LYS A 30 -14.577 -12.134 8.000 1.00 15.72 N ATOM 0 H LYS A 30 -11.718 -7.095 6.577 1.00 13.01 H new ATOM 0 HA LYS A 30 -13.787 -8.344 8.170 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -11.660 -9.470 7.456 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -10.771 -8.367 8.489 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -11.116 -10.509 9.617 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -11.950 -9.227 10.473 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -13.411 -11.178 10.320 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -14.087 -9.873 9.366 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -13.014 -10.884 7.321 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -12.489 -12.233 8.309 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -14.535 -12.737 7.154 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -14.805 -12.718 8.830 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -15.313 -11.411 7.873 1.00 15.72 H new ATOM 440 N LYS A 31 -14.017 -6.436 9.768 1.00 14.58 N ATOM 441 CA LYS A 31 -14.178 -5.489 10.850 1.00 15.24 C ATOM 442 C LYS A 31 -15.485 -5.754 11.569 1.00 15.53 C ATOM 443 O LYS A 31 -16.551 -5.497 10.975 1.00 15.77 O ATOM 444 CB LYS A 31 -14.150 -4.054 10.319 1.00 15.70 C ATOM 445 CG LYS A 31 -14.339 -2.991 11.395 1.00 16.08 C ATOM 446 CD LYS A 31 -14.242 -1.585 10.817 1.00 16.54 C ATOM 447 CE LYS A 31 -15.317 -1.324 9.773 1.00 17.12 C ATOM 448 NZ LYS A 31 -15.185 0.032 9.184 1.00 17.62 N ATOM 449 OXT LYS A 31 -15.448 -6.226 12.723 1.00 15.66 O ATOM 0 H LYS A 31 -14.894 -6.750 9.352 1.00 14.58 H new ATOM 0 HA LYS A 31 -13.351 -5.611 11.550 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -13.198 -3.882 9.816 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -14.932 -3.940 9.569 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -15.311 -3.123 11.871 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -13.584 -3.119 12.171 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -14.333 -0.855 11.621 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -13.259 -1.444 10.368 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -15.249 -2.073 8.984 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -16.302 -1.430 10.229 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -15.933 0.177 8.476 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -15.275 0.747 9.934 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -14.255 0.123 8.728 1.00 17.62 H new TER 463 LYS A 31