USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, 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 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 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 12:sc= 0.0238 USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0094) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= 0.508 K(o=0.51,f=-5.2!) USER MOD Single : A 30 LYS NZ :NH3+ -135:sc= -0.213 (180deg=-3.6!) USER MOD Single : A 31 LYS NZ :NH3+ -171:sc=-0.00225 (180deg=-0.0899) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 24.974 6.400 -4.277 1.00 10.75 C HETATM 2 O 2OP A 1 25.226 5.372 -4.911 1.00 10.89 O HETATM 3 CB 2OP A 1 22.841 7.456 -5.071 1.00 11.39 C HETATM 4 OHN 2OP A 1 24.906 7.723 -6.292 1.00 11.41 O HETATM 5 CA 2OP A 1 24.353 7.604 -4.973 1.00 11.16 C HETATM 0 HHN 2OP A 1 25.410 6.911 -6.510 1.00 11.41 H new HETATM 0 HB3 2OP A 1 22.599 6.559 -5.641 1.00 11.39 H new HETATM 0 HB2 2OP A 1 22.418 7.374 -4.070 1.00 11.39 H new HETATM 0 HB1 2OP A 1 22.422 8.329 -5.572 1.00 11.39 H new HETATM 0 HA 2OP A 1 24.575 8.497 -4.389 1.00 11.16 H new ATOM 11 N ALA A 2 25.212 6.529 -2.981 1.00 10.47 N ATOM 12 CA ALA A 2 25.827 5.463 -2.201 1.00 10.32 C ATOM 13 C ALA A 2 24.782 4.450 -1.738 1.00 9.54 C ATOM 14 O ALA A 2 24.819 3.980 -0.599 1.00 9.39 O ATOM 15 CB ALA A 2 26.562 6.058 -1.010 1.00 10.73 C ATOM 0 H ALA A 2 24.987 7.366 -2.443 1.00 10.47 H new ATOM 0 HA ALA A 2 26.542 4.936 -2.833 1.00 10.32 H new ATOM 0 HB1 ALA A 2 27.021 5.258 -0.429 1.00 10.73 H new ATOM 0 HB2 ALA A 2 27.336 6.739 -1.363 1.00 10.73 H new ATOM 0 HB3 ALA A 2 25.857 6.604 -0.383 1.00 10.73 H new HETATM 21 N DHA A 3 23.869 4.099 -2.635 1.00 9.30 N HETATM 22 CA DHA A 3 22.876 3.227 -2.287 1.00 8.83 C HETATM 23 CB DHA A 3 22.938 1.955 -2.695 1.00 9.43 C HETATM 24 C DHA A 3 21.692 3.693 -1.452 1.00 7.89 C HETATM 25 O DHA A 3 20.780 4.345 -1.959 1.00 7.61 O HETATM 0 HB2 DHA A 3 22.149 1.255 -2.420 1.00 9.43 H new HETATM 0 HB1 DHA A 3 23.778 1.618 -3.302 1.00 9.43 H new ATOM 29 N ILE A 4 21.716 3.370 -0.167 1.00 7.68 N ATOM 30 CA ILE A 4 20.635 3.750 0.718 1.00 7.07 C ATOM 31 C ILE A 4 21.024 4.965 1.553 1.00 6.34 C ATOM 32 O ILE A 4 21.773 4.864 2.526 1.00 6.50 O ATOM 33 CB ILE A 4 20.192 2.582 1.640 1.00 7.70 C ATOM 34 CG1 ILE A 4 19.164 3.079 2.661 1.00 8.23 C ATOM 35 CG2 ILE A 4 21.392 1.933 2.323 1.00 8.17 C ATOM 36 CD1 ILE A 4 18.654 2.003 3.600 1.00 9.02 C ATOM 0 H ILE A 4 22.470 2.848 0.280 1.00 7.68 H new ATOM 0 HA ILE A 4 19.784 4.009 0.088 1.00 7.07 H new ATOM 0 HB ILE A 4 19.720 1.814 1.027 1.00 7.70 H new ATOM 0 HG12 ILE A 4 19.611 3.879 3.251 1.00 8.23 H new ATOM 0 HG13 ILE A 4 18.318 3.512 2.127 1.00 8.23 H new ATOM 0 HG21 ILE A 4 21.050 1.119 2.962 1.00 8.17 H new ATOM 0 HG22 ILE A 4 22.072 1.540 1.567 1.00 8.17 H new ATOM 0 HG23 ILE A 4 21.912 2.676 2.928 1.00 8.17 H new ATOM 0 HD11 ILE A 4 17.931 2.436 4.291 1.00 9.02 H new ATOM 0 HD12 ILE A 4 18.175 1.213 3.022 1.00 9.02 H new ATOM 0 HD13 ILE A 4 19.489 1.586 4.163 1.00 9.02 H new ATOM 48 N VAL A 5 20.534 6.129 1.150 1.00 5.86 N ATOM 49 CA VAL A 5 20.787 7.355 1.893 1.00 5.39 C ATOM 50 C VAL A 5 19.492 7.932 2.442 1.00 4.84 C ATOM 51 O VAL A 5 19.471 9.035 2.990 1.00 5.05 O ATOM 52 CB VAL A 5 21.510 8.414 1.033 1.00 5.80 C ATOM 53 CG1 VAL A 5 22.905 7.937 0.657 1.00 6.13 C ATOM 54 CG2 VAL A 5 20.702 8.747 -0.206 1.00 6.12 C ATOM 0 H VAL A 5 19.961 6.250 0.315 1.00 5.86 H new ATOM 0 HA VAL A 5 21.442 7.093 2.724 1.00 5.39 H new ATOM 0 HB VAL A 5 21.608 9.324 1.625 1.00 5.80 H new ATOM 0 HG11 VAL A 5 23.398 8.697 0.051 1.00 6.13 H new ATOM 0 HG12 VAL A 5 23.486 7.761 1.562 1.00 6.13 H new ATOM 0 HG13 VAL A 5 22.832 7.010 0.088 1.00 6.13 H new ATOM 0 HG21 VAL A 5 21.232 9.495 -0.796 1.00 6.12 H new ATOM 0 HG22 VAL A 5 20.563 7.846 -0.803 1.00 6.12 H new ATOM 0 HG23 VAL A 5 19.729 9.140 0.089 1.00 6.12 H new ATOM 64 N LYS A 6 18.434 7.146 2.307 1.00 4.59 N ATOM 65 CA LYS A 6 17.090 7.519 2.756 1.00 4.51 C ATOM 66 C LYS A 6 16.081 6.448 2.330 1.00 4.14 C ATOM 67 O LYS A 6 15.415 6.584 1.302 1.00 4.24 O ATOM 68 CB LYS A 6 16.672 8.893 2.196 1.00 4.97 C ATOM 69 CG LYS A 6 15.255 9.306 2.562 1.00 5.35 C ATOM 70 CD LYS A 6 14.973 10.768 2.226 1.00 5.83 C ATOM 71 CE LYS A 6 15.259 11.104 0.765 1.00 6.35 C ATOM 72 NZ LYS A 6 14.428 10.313 -0.170 1.00 7.12 N ATOM 0 H LYS A 6 18.479 6.221 1.879 1.00 4.59 H new ATOM 0 HA LYS A 6 17.104 7.591 3.844 1.00 4.51 H new ATOM 0 HB2 LYS A 6 17.366 9.649 2.563 1.00 4.97 H new ATOM 0 HB3 LYS A 6 16.765 8.875 1.110 1.00 4.97 H new ATOM 0 HG2 LYS A 6 14.545 8.670 2.032 1.00 5.35 H new ATOM 0 HG3 LYS A 6 15.095 9.143 3.628 1.00 5.35 H new ATOM 0 HD2 LYS A 6 13.930 10.993 2.448 1.00 5.83 H new ATOM 0 HD3 LYS A 6 15.580 11.407 2.867 1.00 5.83 H new ATOM 0 HE2 LYS A 6 15.079 12.166 0.597 1.00 6.35 H new ATOM 0 HE3 LYS A 6 16.313 10.922 0.553 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 14.610 10.625 -1.145 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 14.667 9.305 -0.079 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 13.423 10.453 0.056 1.00 7.12 H new HETATM 86 N DBU A 7 15.996 5.370 3.115 1.00 4.16 N HETATM 87 CA DBU A 7 15.120 4.353 2.795 1.00 4.09 C HETATM 88 CB DBU A 7 14.080 4.089 3.603 1.00 4.81 C HETATM 89 CG DBU A 7 13.892 4.908 4.841 1.00 5.68 C HETATM 90 C DBU A 7 15.304 3.511 1.525 1.00 3.54 C HETATM 91 O DBU A 7 15.560 2.305 1.598 1.00 3.86 O HETATM 0 HG3 DBU A 7 14.767 4.804 5.482 1.00 5.68 H new HETATM 0 HG2 DBU A 7 13.765 5.956 4.568 1.00 5.68 H new HETATM 0 HG1 DBU A 7 13.007 4.562 5.375 1.00 5.68 H new HETATM 0 HB DBU A 7 13.382 3.288 3.360 1.00 4.81 H new HETATM 97 N DBU A 8 15.181 4.162 0.378 1.00 3.20 N HETATM 98 CA DBU A 8 15.274 3.497 -0.798 1.00 3.28 C HETATM 99 CB DBU A 8 16.436 3.455 -1.465 1.00 4.07 C HETATM 100 CG DBU A 8 17.632 4.142 -0.892 1.00 4.67 C HETATM 101 C DBU A 8 14.048 2.820 -1.380 1.00 3.03 C HETATM 102 O DBU A 8 13.016 3.465 -1.589 1.00 3.43 O HETATM 0 HG3 DBU A 8 17.422 5.206 -0.781 1.00 4.67 H new HETATM 0 HG2 DBU A 8 17.865 3.715 0.083 1.00 4.67 H new HETATM 0 HG1 DBU A 8 18.483 4.008 -1.559 1.00 4.67 H new HETATM 0 HB DBU A 8 16.507 2.925 -2.415 1.00 4.07 H new ATOM 108 N ILE A 9 14.155 1.530 -1.606 1.00 2.97 N ATOM 109 CA ILE A 9 13.056 0.757 -2.163 1.00 3.26 C ATOM 110 C ILE A 9 12.618 -0.324 -1.187 1.00 2.87 C ATOM 111 O ILE A 9 13.327 -1.312 -0.973 1.00 3.04 O ATOM 112 CB ILE A 9 13.437 0.108 -3.516 1.00 4.20 C ATOM 113 CG1 ILE A 9 13.818 1.181 -4.538 1.00 4.95 C ATOM 114 CG2 ILE A 9 12.293 -0.748 -4.037 1.00 4.84 C ATOM 115 CD1 ILE A 9 12.704 2.158 -4.860 1.00 5.93 C ATOM 0 H ILE A 9 14.996 0.986 -1.413 1.00 2.97 H new ATOM 0 HA ILE A 9 12.232 1.448 -2.337 1.00 3.26 H new ATOM 0 HB ILE A 9 14.302 -0.536 -3.358 1.00 4.20 H new ATOM 0 HG12 ILE A 9 14.676 1.737 -4.161 1.00 4.95 H new ATOM 0 HG13 ILE A 9 14.135 0.693 -5.459 1.00 4.95 H new ATOM 0 HG21 ILE A 9 12.578 -1.196 -4.989 1.00 4.84 H new ATOM 0 HG22 ILE A 9 12.071 -1.536 -3.317 1.00 4.84 H new ATOM 0 HG23 ILE A 9 11.409 -0.126 -4.179 1.00 4.84 H new ATOM 0 HD11 ILE A 9 13.057 2.885 -5.592 1.00 5.93 H new ATOM 0 HD12 ILE A 9 11.852 1.616 -5.269 1.00 5.93 H new ATOM 0 HD13 ILE A 9 12.401 2.677 -3.951 1.00 5.93 H new ATOM 127 N LYS A 10 11.459 -0.124 -0.573 1.00 3.00 N ATOM 128 CA LYS A 10 10.910 -1.088 0.355 1.00 3.16 C ATOM 129 C LYS A 10 10.197 -2.207 -0.390 1.00 2.99 C ATOM 130 O LYS A 10 8.978 -2.184 -0.571 1.00 3.33 O ATOM 131 CB LYS A 10 9.949 -0.404 1.321 1.00 4.04 C ATOM 132 CG LYS A 10 9.400 -1.327 2.402 1.00 4.71 C ATOM 133 CD LYS A 10 10.498 -1.872 3.308 1.00 5.57 C ATOM 134 CE LYS A 10 11.220 -0.758 4.048 1.00 6.49 C ATOM 135 NZ LYS A 10 12.229 -1.286 4.998 1.00 7.12 N ATOM 0 H LYS A 10 10.881 0.706 -0.707 1.00 3.00 H new ATOM 0 HA LYS A 10 11.732 -1.522 0.924 1.00 3.16 H new ATOM 0 HB2 LYS A 10 10.461 0.432 1.797 1.00 4.04 H new ATOM 0 HB3 LYS A 10 9.116 0.013 0.755 1.00 4.04 H new ATOM 0 HG2 LYS A 10 8.671 -0.785 3.004 1.00 4.71 H new ATOM 0 HG3 LYS A 10 8.872 -2.158 1.934 1.00 4.71 H new ATOM 0 HD2 LYS A 10 10.065 -2.566 4.028 1.00 5.57 H new ATOM 0 HD3 LYS A 10 11.215 -2.437 2.712 1.00 5.57 H new ATOM 0 HE2 LYS A 10 11.708 -0.101 3.328 1.00 6.49 H new ATOM 0 HE3 LYS A 10 10.494 -0.152 4.590 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 12.698 -0.494 5.482 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 11.760 -1.892 5.701 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 12.937 -1.843 4.478 1.00 7.12 H new ATOM 149 N ALA A 11 10.977 -3.160 -0.857 1.00 3.02 N ATOM 150 CA ALA A 11 10.433 -4.328 -1.535 1.00 3.25 C ATOM 151 C ALA A 11 9.996 -5.366 -0.511 1.00 2.81 C ATOM 152 O ALA A 11 10.691 -6.353 -0.262 1.00 3.21 O ATOM 153 CB ALA A 11 11.447 -4.912 -2.511 1.00 4.37 C ATOM 0 H ALA A 11 11.994 -3.152 -0.781 1.00 3.02 H new ATOM 0 HA ALA A 11 9.560 -4.023 -2.113 1.00 3.25 H new ATOM 0 HB1 ALA A 11 11.017 -5.783 -3.005 1.00 4.37 H new ATOM 0 HB2 ALA A 11 11.706 -4.162 -3.259 1.00 4.37 H new ATOM 0 HB3 ALA A 11 12.345 -5.209 -1.969 1.00 4.37 H new HETATM 159 N DAL A 12 8.858 -5.103 0.112 1.00 2.53 N HETATM 160 CA DAL A 12 8.304 -5.947 1.136 1.00 2.50 C HETATM 161 C DAL A 12 7.043 -5.284 1.642 1.00 2.71 C HETATM 162 O DAL A 12 6.389 -4.545 0.905 1.00 3.27 O HETATM 163 CB DAL A 12 7.995 -7.354 0.610 1.00 2.64 C HETATM 0 HB3 DAL A 12 7.274 -7.288 -0.205 1.00 2.64 H new HETATM 0 HB2 DAL A 12 8.913 -7.816 0.246 1.00 2.64 H new HETATM 0 HA DAL A 12 9.030 -6.068 1.940 1.00 2.50 H new ATOM 168 N LYS A 13 6.746 -5.521 2.904 1.00 3.03 N ATOM 169 CA LYS A 13 5.554 -4.984 3.560 1.00 3.96 C ATOM 170 C LYS A 13 5.395 -5.661 4.905 1.00 4.18 C ATOM 171 O LYS A 13 5.682 -5.079 5.949 1.00 4.91 O ATOM 172 CB LYS A 13 4.294 -5.226 2.710 1.00 4.62 C ATOM 173 CG LYS A 13 3.138 -4.292 3.039 1.00 5.29 C ATOM 174 CD LYS A 13 3.495 -2.841 2.747 1.00 5.91 C ATOM 175 CE LYS A 13 3.848 -2.623 1.284 1.00 6.40 C ATOM 176 NZ LYS A 13 4.225 -1.212 1.008 1.00 7.20 N ATOM 0 H LYS A 13 7.326 -6.096 3.515 1.00 3.03 H new ATOM 0 HA LYS A 13 5.675 -3.908 3.685 1.00 3.96 H new ATOM 0 HB2 LYS A 13 4.551 -5.113 1.657 1.00 4.62 H new ATOM 0 HB3 LYS A 13 3.966 -6.256 2.849 1.00 4.62 H new ATOM 0 HG2 LYS A 13 2.261 -4.577 2.457 1.00 5.29 H new ATOM 0 HG3 LYS A 13 2.871 -4.398 4.090 1.00 5.29 H new ATOM 0 HD2 LYS A 13 2.656 -2.200 3.016 1.00 5.91 H new ATOM 0 HD3 LYS A 13 4.337 -2.542 3.371 1.00 5.91 H new ATOM 0 HE2 LYS A 13 4.673 -3.280 1.008 1.00 6.40 H new ATOM 0 HE3 LYS A 13 2.998 -2.900 0.660 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 4.458 -1.106 0.000 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 3.429 -0.587 1.247 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 5.052 -0.955 1.584 1.00 7.20 H new ATOM 190 N LYS A 14 4.956 -6.911 4.858 1.00 3.94 N ATOM 191 CA LYS A 14 4.846 -7.759 6.039 1.00 4.48 C ATOM 192 C LYS A 14 5.104 -9.206 5.640 1.00 3.90 C ATOM 193 O LYS A 14 6.168 -9.758 5.905 1.00 3.93 O ATOM 194 CB LYS A 14 3.466 -7.631 6.699 1.00 5.45 C ATOM 195 CG LYS A 14 3.246 -6.317 7.430 1.00 6.19 C ATOM 196 CD LYS A 14 1.874 -6.271 8.074 1.00 7.27 C ATOM 197 CE LYS A 14 1.693 -5.013 8.906 1.00 8.18 C ATOM 198 NZ LYS A 14 0.342 -4.946 9.518 1.00 8.73 N ATOM 0 H LYS A 14 4.664 -7.369 3.995 1.00 3.94 H new ATOM 0 HA LYS A 14 5.589 -7.435 6.768 1.00 4.48 H new ATOM 0 HB2 LYS A 14 2.698 -7.741 5.934 1.00 5.45 H new ATOM 0 HB3 LYS A 14 3.335 -8.452 7.403 1.00 5.45 H new ATOM 0 HG2 LYS A 14 4.013 -6.190 8.193 1.00 6.19 H new ATOM 0 HG3 LYS A 14 3.351 -5.487 6.731 1.00 6.19 H new ATOM 0 HD2 LYS A 14 1.106 -6.311 7.301 1.00 7.27 H new ATOM 0 HD3 LYS A 14 1.737 -7.149 8.705 1.00 7.27 H new ATOM 0 HE2 LYS A 14 2.449 -4.984 9.691 1.00 8.18 H new ATOM 0 HE3 LYS A 14 1.851 -4.136 8.278 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 0.257 -4.074 10.078 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 -0.379 -4.948 8.769 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 0.200 -5.770 10.137 1.00 8.73 H new ATOM 212 N LEU A 15 4.131 -9.803 4.959 1.00 3.89 N ATOM 213 CA LEU A 15 4.274 -11.157 4.441 1.00 3.83 C ATOM 214 C LEU A 15 4.851 -11.126 3.035 1.00 3.02 C ATOM 215 O LEU A 15 5.400 -12.117 2.553 1.00 3.44 O ATOM 216 CB LEU A 15 2.926 -11.893 4.438 1.00 4.58 C ATOM 217 CG LEU A 15 2.315 -12.181 5.815 1.00 5.64 C ATOM 218 CD1 LEU A 15 1.709 -10.926 6.425 1.00 6.37 C ATOM 219 CD2 LEU A 15 1.275 -13.283 5.705 1.00 6.32 C ATOM 0 H LEU A 15 3.232 -9.367 4.753 1.00 3.89 H new ATOM 0 HA LEU A 15 4.958 -11.697 5.096 1.00 3.83 H new ATOM 0 HB2 LEU A 15 2.213 -11.302 3.862 1.00 4.58 H new ATOM 0 HB3 LEU A 15 3.053 -12.840 3.913 1.00 4.58 H new ATOM 0 HG LEU A 15 3.113 -12.516 6.478 1.00 5.64 H new ATOM 0 HD11 LEU A 15 1.284 -11.164 7.400 1.00 6.37 H new ATOM 0 HD12 LEU A 15 2.483 -10.168 6.542 1.00 6.37 H new ATOM 0 HD13 LEU A 15 0.924 -10.546 5.771 1.00 6.37 H new ATOM 0 HD21 LEU A 15 0.848 -13.479 6.688 1.00 6.32 H new ATOM 0 HD22 LEU A 15 0.485 -12.971 5.022 1.00 6.32 H new ATOM 0 HD23 LEU A 15 1.745 -14.190 5.326 1.00 6.32 H new ATOM 231 N CYS A 16 4.734 -9.962 2.391 1.00 2.39 N ATOM 232 CA CYS A 16 5.230 -9.753 1.040 1.00 2.19 C ATOM 233 C CYS A 16 4.564 -10.711 0.039 1.00 2.67 C ATOM 234 O CYS A 16 3.483 -11.234 0.322 1.00 3.24 O ATOM 235 CB CYS A 16 6.744 -9.893 1.063 1.00 2.35 C ATOM 236 SG CYS A 16 7.568 -8.532 1.915 1.00 2.48 S ATOM 0 H CYS A 16 4.290 -9.139 2.798 1.00 2.39 H new ATOM 0 HA CYS A 16 4.972 -8.751 0.698 1.00 2.19 H new ATOM 0 HB2 CYS A 16 7.009 -10.832 1.550 1.00 2.35 H new ATOM 0 HB3 CYS A 16 7.113 -9.949 0.039 1.00 2.35 H new ATOM 241 N ARG A 17 5.197 -10.901 -1.127 1.00 3.07 N ATOM 242 CA ARG A 17 4.637 -11.688 -2.231 1.00 3.96 C ATOM 243 C ARG A 17 3.544 -10.895 -2.935 1.00 4.14 C ATOM 244 O ARG A 17 2.785 -11.427 -3.748 1.00 4.92 O ATOM 245 CB ARG A 17 4.093 -13.039 -1.750 1.00 4.72 C ATOM 246 CG ARG A 17 5.155 -13.988 -1.223 1.00 4.91 C ATOM 247 CD ARG A 17 4.541 -15.305 -0.769 1.00 5.64 C ATOM 248 NE ARG A 17 3.972 -16.055 -1.891 1.00 6.08 N ATOM 249 CZ ARG A 17 2.752 -16.593 -1.890 1.00 6.71 C ATOM 250 NH1 ARG A 17 1.946 -16.436 -0.841 1.00 6.95 N ATOM 251 NH2 ARG A 17 2.338 -17.285 -2.941 1.00 7.35 N ATOM 0 H ARG A 17 6.117 -10.510 -1.330 1.00 3.07 H new ATOM 0 HA ARG A 17 5.443 -11.894 -2.936 1.00 3.96 H new ATOM 0 HB2 ARG A 17 3.358 -12.863 -0.965 1.00 4.72 H new ATOM 0 HB3 ARG A 17 3.569 -13.521 -2.575 1.00 4.72 H new ATOM 0 HG2 ARG A 17 5.895 -14.178 -2.001 1.00 4.91 H new ATOM 0 HG3 ARG A 17 5.681 -13.523 -0.389 1.00 4.91 H new ATOM 0 HD2 ARG A 17 5.302 -15.910 -0.276 1.00 5.64 H new ATOM 0 HD3 ARG A 17 3.763 -15.108 -0.031 1.00 5.64 H new ATOM 0 HE ARG A 17 4.545 -16.173 -2.726 1.00 6.08 H new ATOM 0 HH11 ARG A 17 2.261 -15.901 -0.031 1.00 6.95 H new ATOM 0 HH12 ARG A 17 1.014 -16.850 -0.847 1.00 6.95 H new ATOM 0 HH21 ARG A 17 2.952 -17.405 -3.747 1.00 7.35 H new ATOM 0 HH22 ARG A 17 1.405 -17.698 -2.944 1.00 7.35 H new ATOM 265 N GLY A 18 3.499 -9.608 -2.638 1.00 3.74 N ATOM 266 CA GLY A 18 2.491 -8.747 -3.208 1.00 4.13 C ATOM 267 C GLY A 18 1.829 -7.894 -2.151 1.00 3.47 C ATOM 268 O GLY A 18 1.811 -8.253 -0.970 1.00 3.77 O ATOM 0 H GLY A 18 4.150 -9.142 -2.006 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.944 -8.105 -3.964 1.00 4.13 H new ATOM 0 HA3 GLY A 18 1.738 -9.352 -3.713 1.00 4.13 H new ATOM 272 N PHE A 19 1.309 -6.757 -2.567 1.00 2.98 N ATOM 273 CA PHE A 19 0.564 -5.890 -1.669 1.00 2.82 C ATOM 274 C PHE A 19 -0.812 -5.609 -2.255 1.00 2.44 C ATOM 275 O PHE A 19 -0.974 -5.523 -3.469 1.00 2.82 O ATOM 276 CB PHE A 19 1.322 -4.578 -1.401 1.00 3.43 C ATOM 277 CG PHE A 19 1.537 -3.710 -2.613 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.653 -3.887 -3.424 1.00 4.44 C ATOM 279 CD2 PHE A 19 0.621 -2.727 -2.955 1.00 4.57 C ATOM 280 CE1 PHE A 19 2.852 -3.097 -4.533 1.00 5.34 C ATOM 281 CE2 PHE A 19 0.814 -1.935 -4.072 1.00 5.44 C ATOM 282 CZ PHE A 19 1.943 -2.092 -4.838 1.00 5.79 C ATOM 0 H PHE A 19 1.387 -6.409 -3.523 1.00 2.98 H new ATOM 0 HA PHE A 19 0.448 -6.399 -0.712 1.00 2.82 H new ATOM 0 HB2 PHE A 19 0.773 -4.004 -0.654 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.293 -4.818 -0.968 1.00 3.43 H new ATOM 0 HD1 PHE A 19 3.373 -4.654 -3.180 1.00 4.44 H new ATOM 0 HD2 PHE A 19 -0.255 -2.578 -2.341 1.00 4.57 H new ATOM 0 HE1 PHE A 19 3.713 -3.258 -5.165 1.00 5.34 H new ATOM 0 HE2 PHE A 19 0.077 -1.193 -4.342 1.00 5.44 H new ATOM 0 HZ PHE A 19 2.124 -1.435 -5.676 1.00 5.79 H new HETATM 292 N DBB A 20 -1.804 -5.493 -1.381 1.00 2.27 N HETATM 293 CA DBB A 20 -3.168 -5.212 -1.810 1.00 2.37 C HETATM 294 C DBB A 20 -4.134 -5.294 -0.629 1.00 2.35 C HETATM 295 O DBB A 20 -5.319 -5.580 -0.805 1.00 2.88 O HETATM 296 CB DBB A 20 -3.279 -3.823 -2.473 1.00 2.76 C HETATM 297 CG DBB A 20 -3.961 -3.998 -3.832 1.00 3.68 C HETATM 0 HG3 DBB A 20 -3.365 -4.665 -4.455 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -4.953 -4.426 -3.689 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -4.051 -3.028 -4.321 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.291 -3.380 -2.597 1.00 2.76 H new HETATM 0 HA DBB A 20 -3.436 -5.968 -2.548 1.00 2.37 H new HETATM 0 H DBB A 20 -1.611 -5.707 -0.402 1.00 2.27 H new ATOM 304 N LEU A 21 -3.629 -5.021 0.564 1.00 2.48 N ATOM 305 CA LEU A 21 -4.443 -5.098 1.765 1.00 3.21 C ATOM 306 C LEU A 21 -5.394 -3.911 1.825 1.00 3.29 C ATOM 307 O LEU A 21 -4.976 -2.779 2.071 1.00 3.73 O ATOM 308 CB LEU A 21 -3.565 -5.135 3.029 1.00 4.09 C ATOM 309 CG LEU A 21 -2.731 -6.411 3.248 1.00 5.07 C ATOM 310 CD1 LEU A 21 -3.604 -7.653 3.131 1.00 5.72 C ATOM 311 CD2 LEU A 21 -1.567 -6.478 2.262 1.00 5.81 C ATOM 0 H LEU A 21 -2.661 -4.745 0.725 1.00 2.48 H new ATOM 0 HA LEU A 21 -5.021 -6.022 1.726 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.885 -4.284 2.997 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -4.210 -4.995 3.897 1.00 4.09 H new ATOM 0 HG LEU A 21 -2.320 -6.375 4.257 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -2.994 -8.543 3.289 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.393 -7.615 3.882 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -4.051 -7.691 2.138 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -0.994 -7.388 2.437 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -1.953 -6.483 1.243 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -0.922 -5.610 2.401 1.00 5.81 H new HETATM 323 N DBB A 22 -6.666 -4.170 1.568 1.00 3.32 N HETATM 324 CA DBB A 22 -7.677 -3.123 1.575 1.00 3.70 C HETATM 325 C DBB A 22 -7.736 -2.410 0.217 1.00 3.47 C HETATM 326 O DBB A 22 -8.602 -1.564 -0.010 1.00 4.09 O HETATM 327 CB DBB A 22 -9.065 -3.702 1.923 1.00 4.22 C HETATM 328 CG DBB A 22 -9.810 -2.693 2.790 1.00 5.08 C HETATM 0 HG3 DBB A 22 -9.245 -2.511 3.704 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.925 -1.758 2.242 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.794 -3.088 3.044 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.958 -4.649 2.452 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.397 -2.398 2.339 1.00 3.70 H new ATOM 335 N CYS A 23 -6.793 -2.738 -0.652 1.00 3.04 N ATOM 336 CA CYS A 23 -6.780 -2.209 -2.001 1.00 3.51 C ATOM 337 C CYS A 23 -7.286 -3.263 -2.977 1.00 4.08 C ATOM 338 O CYS A 23 -7.925 -2.948 -3.984 1.00 4.80 O ATOM 339 CB CYS A 23 -5.366 -1.751 -2.375 1.00 3.47 C ATOM 340 SG CYS A 23 -4.062 -2.561 -1.406 1.00 3.21 S ATOM 0 H CYS A 23 -6.023 -3.373 -0.442 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.442 -1.345 -2.054 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.197 -1.949 -3.434 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -5.294 -0.672 -2.236 1.00 3.47 H new ATOM 345 N GLY A 24 -7.004 -4.522 -2.668 1.00 4.12 N ATOM 346 CA GLY A 24 -7.477 -5.625 -3.471 1.00 5.01 C ATOM 347 C GLY A 24 -8.384 -6.531 -2.676 1.00 5.20 C ATOM 348 O GLY A 24 -8.404 -7.745 -2.868 1.00 5.95 O ATOM 0 H GLY A 24 -6.446 -4.798 -1.860 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.012 -5.242 -4.340 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -6.627 -6.195 -3.846 1.00 5.01 H new ATOM 352 N CYS A 25 -9.124 -5.925 -1.762 1.00 4.80 N ATOM 353 CA CYS A 25 -10.033 -6.650 -0.900 1.00 5.27 C ATOM 354 C CYS A 25 -11.444 -6.623 -1.476 1.00 5.75 C ATOM 355 O CYS A 25 -11.834 -5.661 -2.129 1.00 5.70 O ATOM 356 CB CYS A 25 -10.001 -6.026 0.489 1.00 5.09 C ATOM 357 SG CYS A 25 -10.036 -4.221 0.471 1.00 4.54 S ATOM 0 H CYS A 25 -9.109 -4.918 -1.600 1.00 4.80 H new ATOM 0 HA CYS A 25 -9.722 -7.693 -0.831 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -10.853 -6.392 1.062 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.101 -6.359 1.007 1.00 5.09 H new ATOM 362 N HIS A 26 -12.204 -7.677 -1.226 1.00 6.47 N ATOM 363 CA HIS A 26 -13.541 -7.784 -1.778 1.00 7.10 C ATOM 364 C HIS A 26 -14.536 -7.045 -0.896 1.00 7.73 C ATOM 365 O HIS A 26 -15.122 -7.632 0.016 1.00 8.28 O ATOM 366 CB HIS A 26 -13.941 -9.260 -1.925 1.00 7.46 C ATOM 367 CG HIS A 26 -15.188 -9.484 -2.735 1.00 7.74 C ATOM 368 ND1 HIS A 26 -15.568 -10.722 -3.202 1.00 8.20 N ATOM 369 CD2 HIS A 26 -16.148 -8.622 -3.150 1.00 7.97 C ATOM 370 CE1 HIS A 26 -16.698 -10.609 -3.876 1.00 8.66 C ATOM 371 NE2 HIS A 26 -17.073 -9.346 -3.854 1.00 8.54 N ATOM 0 H HIS A 26 -11.918 -8.466 -0.647 1.00 6.47 H new ATOM 0 HA HIS A 26 -13.549 -7.325 -2.767 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.118 -9.803 -2.389 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.085 -9.686 -0.932 1.00 7.46 H new ATOM 0 HD1 HIS A 26 -15.056 -11.591 -3.051 1.00 8.20 H new ATOM 0 HD2 HIS A 26 -16.178 -7.559 -2.960 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -17.226 -11.416 -4.363 1.00 8.66 H new ATOM 380 N PHE A 27 -14.706 -5.758 -1.150 1.00 7.89 N ATOM 381 CA PHE A 27 -15.667 -4.956 -0.410 1.00 8.71 C ATOM 382 C PHE A 27 -17.079 -5.393 -0.787 1.00 9.22 C ATOM 383 O PHE A 27 -17.339 -5.733 -1.937 1.00 9.22 O ATOM 384 CB PHE A 27 -15.459 -3.469 -0.707 1.00 8.94 C ATOM 385 CG PHE A 27 -16.129 -2.556 0.275 1.00 9.29 C ATOM 386 CD1 PHE A 27 -15.648 -2.449 1.565 1.00 9.55 C ATOM 387 CD2 PHE A 27 -17.237 -1.805 -0.088 1.00 9.62 C ATOM 388 CE1 PHE A 27 -16.260 -1.613 2.483 1.00 10.15 C ATOM 389 CE2 PHE A 27 -17.853 -0.970 0.819 1.00 10.22 C ATOM 390 CZ PHE A 27 -17.364 -0.872 2.107 1.00 10.49 C ATOM 0 H PHE A 27 -14.190 -5.245 -1.865 1.00 7.89 H new ATOM 0 HA PHE A 27 -15.522 -5.106 0.660 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -14.390 -3.256 -0.716 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -15.836 -3.252 -1.706 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -14.784 -3.025 1.861 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -17.622 -1.875 -1.095 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -15.876 -1.540 3.490 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -18.717 -0.393 0.523 1.00 10.22 H new ATOM 0 HZ PHE A 27 -17.844 -0.217 2.819 1.00 10.49 H new HETATM 400 N DBU A 28 -17.982 -5.397 0.177 1.00 9.89 N HETATM 401 CA DBU A 28 -19.219 -5.938 -0.051 1.00 10.57 C HETATM 402 CB DBU A 28 -20.262 -5.168 -0.412 1.00 10.98 C HETATM 403 CG DBU A 28 -20.067 -3.692 -0.558 1.00 10.75 C HETATM 404 C DBU A 28 -19.408 -7.437 0.103 1.00 11.11 C HETATM 405 O DBU A 28 -19.875 -8.128 -0.804 1.00 11.49 O HETATM 0 HG3 DBU A 28 -19.738 -3.273 0.393 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -19.312 -3.498 -1.320 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -21.008 -3.228 -0.853 1.00 10.75 H new HETATM 0 HB DBU A 28 -21.239 -5.615 -0.596 1.00 10.98 H new ATOM 411 N GLY A 29 -19.018 -7.923 1.268 1.00 11.33 N ATOM 412 CA GLY A 29 -19.065 -9.338 1.551 1.00 12.06 C ATOM 413 C GLY A 29 -17.864 -9.755 2.363 1.00 12.60 C ATOM 414 O GLY A 29 -17.598 -9.173 3.414 1.00 12.81 O ATOM 0 H GLY A 29 -18.664 -7.351 2.035 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -19.979 -9.576 2.095 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -19.094 -9.901 0.618 1.00 12.06 H new ATOM 418 N LYS A 30 -17.129 -10.743 1.879 1.00 13.01 N ATOM 419 CA LYS A 30 -15.900 -11.170 2.536 1.00 13.70 C ATOM 420 C LYS A 30 -15.015 -11.946 1.567 1.00 14.21 C ATOM 421 O LYS A 30 -13.807 -11.710 1.486 1.00 14.40 O ATOM 422 CB LYS A 30 -16.216 -12.024 3.763 1.00 14.03 C ATOM 423 CG LYS A 30 -15.014 -12.272 4.657 1.00 14.67 C ATOM 424 CD LYS A 30 -14.459 -10.979 5.245 1.00 14.85 C ATOM 425 CE LYS A 30 -15.317 -10.428 6.388 1.00 15.39 C ATOM 426 NZ LYS A 30 -16.573 -9.788 5.907 1.00 15.72 N ATOM 0 H LYS A 30 -17.360 -11.265 1.034 1.00 13.01 H new ATOM 0 HA LYS A 30 -15.361 -10.280 2.861 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -16.996 -11.534 4.345 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -16.618 -12.982 3.434 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -15.297 -12.945 5.466 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -14.234 -12.773 4.084 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -13.447 -11.156 5.610 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -14.387 -10.229 4.457 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -15.566 -11.238 7.073 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -14.736 -9.699 6.954 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -16.714 -8.884 6.402 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -16.505 -9.615 4.884 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -17.379 -10.417 6.099 1.00 15.72 H new ATOM 440 N LYS A 31 -15.621 -12.864 0.826 1.00 14.58 N ATOM 441 CA LYS A 31 -14.892 -13.654 -0.148 1.00 15.24 C ATOM 442 C LYS A 31 -15.441 -13.379 -1.543 1.00 15.53 C ATOM 443 O LYS A 31 -14.639 -13.128 -2.467 1.00 15.77 O ATOM 444 CB LYS A 31 -14.939 -15.156 0.208 1.00 15.70 C ATOM 445 CG LYS A 31 -16.333 -15.774 0.243 1.00 16.08 C ATOM 446 CD LYS A 31 -16.762 -16.283 -1.122 1.00 16.54 C ATOM 447 CE LYS A 31 -18.172 -16.847 -1.093 1.00 17.12 C ATOM 448 NZ LYS A 31 -18.277 -18.050 -0.236 1.00 17.62 N ATOM 449 OXT LYS A 31 -16.682 -13.353 -1.700 1.00 15.66 O ATOM 0 H LYS A 31 -16.617 -13.078 0.883 1.00 14.58 H new ATOM 0 HA LYS A 31 -13.842 -13.363 -0.132 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -14.335 -15.703 -0.516 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -14.473 -15.296 1.183 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -16.347 -16.597 0.958 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -17.050 -15.033 0.596 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -16.710 -15.470 -1.846 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -16.068 -17.054 -1.458 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -18.859 -16.083 -0.729 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -18.482 -17.098 -2.107 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -19.212 -18.488 -0.365 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -17.537 -18.731 -0.501 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -18.157 -17.778 0.761 1.00 17.62 H new TER 463 LYS A 31