USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, 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 Single : A 1 2OP OHN : rot 19:sc= 0.0507 USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= -0.0249 (180deg=-0.234) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.06) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.0924 X(o=-0.092,f=-0.081) USER MOD Single : A 30 LYS NZ :NH3+ -115:sc= 0.998 (180deg=0.158) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -6.774 -5.017 19.326 1.00 10.75 C HETATM 2 O 2OP A 1 -5.736 -4.939 19.981 1.00 10.89 O HETATM 3 CB 2OP A 1 -8.880 -4.652 20.634 1.00 11.39 C HETATM 4 OHN 2OP A 1 -7.611 -6.703 20.835 1.00 11.41 O HETATM 5 CA 2OP A 1 -8.017 -5.677 19.913 1.00 11.16 C HETATM 0 HHN 2OP A 1 -6.681 -6.552 21.104 1.00 11.41 H new HETATM 0 HB3 2OP A 1 -8.307 -4.198 21.443 1.00 11.39 H new HETATM 0 HB2 2OP A 1 -9.190 -3.879 19.931 1.00 11.39 H new HETATM 0 HB1 2OP A 1 -9.762 -5.144 21.045 1.00 11.39 H new HETATM 0 HA 2OP A 1 -8.604 -6.112 19.104 1.00 11.16 H new ATOM 11 N ALA A 2 -6.880 -4.542 18.098 1.00 10.47 N ATOM 12 CA ALA A 2 -5.752 -3.927 17.417 1.00 10.32 C ATOM 13 C ALA A 2 -6.002 -2.446 17.179 1.00 9.54 C ATOM 14 O ALA A 2 -7.061 -2.058 16.683 1.00 9.39 O ATOM 15 CB ALA A 2 -5.480 -4.639 16.102 1.00 10.73 C ATOM 0 H ALA A 2 -7.739 -4.570 17.549 1.00 10.47 H new ATOM 0 HA ALA A 2 -4.874 -4.022 18.055 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -4.633 -4.169 15.602 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -5.251 -5.687 16.296 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -6.361 -4.573 15.463 1.00 10.73 H new HETATM 21 N DHA A 3 -5.029 -1.622 17.542 1.00 9.30 N HETATM 22 CA DHA A 3 -5.146 -0.284 17.288 1.00 8.83 C HETATM 23 CB DHA A 3 -5.359 0.577 18.290 1.00 9.43 C HETATM 24 C DHA A 3 -5.030 0.237 15.853 1.00 7.89 C HETATM 25 O DHA A 3 -3.947 0.613 15.406 1.00 7.61 O HETATM 0 HB2 DHA A 3 -5.452 1.643 18.082 1.00 9.43 H new HETATM 0 HB1 DHA A 3 -5.440 0.212 19.314 1.00 9.43 H new ATOM 29 N ILE A 4 -6.146 0.237 15.144 1.00 7.68 N ATOM 30 CA ILE A 4 -6.164 0.676 13.749 1.00 7.07 C ATOM 31 C ILE A 4 -5.975 2.187 13.655 1.00 6.34 C ATOM 32 O ILE A 4 -6.674 2.963 14.311 1.00 6.50 O ATOM 33 CB ILE A 4 -7.470 0.263 13.040 1.00 7.70 C ATOM 34 CG1 ILE A 4 -8.696 0.750 13.817 1.00 8.23 C ATOM 35 CG2 ILE A 4 -7.510 -1.247 12.859 1.00 8.17 C ATOM 36 CD1 ILE A 4 -10.017 0.432 13.156 1.00 9.02 C ATOM 0 H ILE A 4 -7.052 -0.060 15.506 1.00 7.68 H new ATOM 0 HA ILE A 4 -5.334 0.182 13.244 1.00 7.07 H new ATOM 0 HB ILE A 4 -7.493 0.734 12.057 1.00 7.70 H new ATOM 0 HG12 ILE A 4 -8.683 0.303 14.811 1.00 8.23 H new ATOM 0 HG13 ILE A 4 -8.621 1.829 13.952 1.00 8.23 H new ATOM 0 HG21 ILE A 4 -8.436 -1.529 12.358 1.00 8.17 H new ATOM 0 HG22 ILE A 4 -6.659 -1.564 12.255 1.00 8.17 H new ATOM 0 HG23 ILE A 4 -7.463 -1.732 13.834 1.00 8.17 H new ATOM 0 HD11 ILE A 4 -10.833 0.811 13.772 1.00 9.02 H new ATOM 0 HD12 ILE A 4 -10.055 0.902 12.173 1.00 9.02 H new ATOM 0 HD13 ILE A 4 -10.118 -0.648 13.045 1.00 9.02 H new ATOM 48 N VAL A 5 -5.011 2.598 12.846 1.00 5.86 N ATOM 49 CA VAL A 5 -4.734 4.012 12.659 1.00 5.39 C ATOM 50 C VAL A 5 -5.110 4.448 11.251 1.00 4.84 C ATOM 51 O VAL A 5 -5.309 3.615 10.365 1.00 5.05 O ATOM 52 CB VAL A 5 -3.248 4.346 12.924 1.00 5.80 C ATOM 53 CG1 VAL A 5 -2.887 4.065 14.370 1.00 6.13 C ATOM 54 CG2 VAL A 5 -2.338 3.570 11.983 1.00 6.12 C ATOM 0 H VAL A 5 -4.409 1.973 12.310 1.00 5.86 H new ATOM 0 HA VAL A 5 -5.340 4.557 13.383 1.00 5.39 H new ATOM 0 HB VAL A 5 -3.102 5.409 12.733 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -1.837 4.306 14.536 1.00 6.13 H new ATOM 0 HG12 VAL A 5 -3.508 4.676 15.025 1.00 6.13 H new ATOM 0 HG13 VAL A 5 -3.056 3.011 14.589 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -1.298 3.824 12.191 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -2.487 2.501 12.132 1.00 6.12 H new ATOM 0 HG23 VAL A 5 -2.575 3.829 10.951 1.00 6.12 H new ATOM 64 N LYS A 6 -5.186 5.755 11.038 1.00 4.59 N ATOM 65 CA LYS A 6 -5.551 6.308 9.734 1.00 4.51 C ATOM 66 C LYS A 6 -4.325 6.432 8.831 1.00 4.14 C ATOM 67 O LYS A 6 -4.280 7.272 7.928 1.00 4.24 O ATOM 68 CB LYS A 6 -6.225 7.674 9.910 1.00 4.97 C ATOM 69 CG LYS A 6 -5.402 8.660 10.724 1.00 5.35 C ATOM 70 CD LYS A 6 -6.154 9.960 10.949 1.00 5.83 C ATOM 71 CE LYS A 6 -5.346 10.931 11.798 1.00 6.35 C ATOM 72 NZ LYS A 6 -5.073 10.395 13.158 1.00 7.12 N ATOM 0 H LYS A 6 -4.999 6.458 11.753 1.00 4.59 H new ATOM 0 HA LYS A 6 -6.255 5.626 9.257 1.00 4.51 H new ATOM 0 HB2 LYS A 6 -6.421 8.102 8.927 1.00 4.97 H new ATOM 0 HB3 LYS A 6 -7.191 7.533 10.395 1.00 4.97 H new ATOM 0 HG2 LYS A 6 -5.146 8.215 11.686 1.00 5.35 H new ATOM 0 HG3 LYS A 6 -4.464 8.866 10.208 1.00 5.35 H new ATOM 0 HD2 LYS A 6 -6.384 10.420 9.988 1.00 5.83 H new ATOM 0 HD3 LYS A 6 -7.105 9.751 11.438 1.00 5.83 H new ATOM 0 HE2 LYS A 6 -4.402 11.149 11.299 1.00 6.35 H new ATOM 0 HE3 LYS A 6 -5.887 11.874 11.883 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 -4.720 11.160 13.768 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -5.950 10.007 13.561 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -4.358 9.642 13.097 1.00 7.12 H new HETATM 86 N DBU A 7 -3.338 5.576 9.074 1.00 4.16 N HETATM 87 CA DBU A 7 -2.215 5.578 8.291 1.00 4.09 C HETATM 88 CB DBU A 7 -2.054 4.629 7.351 1.00 4.81 C HETATM 89 CG DBU A 7 -3.120 3.584 7.184 1.00 5.68 C HETATM 90 C DBU A 7 -1.138 6.640 8.469 1.00 3.54 C HETATM 91 O DBU A 7 -0.021 6.341 8.904 1.00 3.86 O HETATM 0 HG3 DBU A 7 -3.235 3.030 8.116 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -4.064 4.065 6.929 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -2.835 2.898 6.387 1.00 5.68 H new HETATM 0 HB DBU A 7 -1.165 4.619 6.721 1.00 4.81 H new HETATM 97 N DBU A 8 -1.478 7.881 8.148 1.00 3.20 N HETATM 98 CA DBU A 8 -0.560 8.893 8.262 1.00 3.28 C HETATM 99 CB DBU A 8 -0.668 9.789 9.258 1.00 4.07 C HETATM 100 CG DBU A 8 -1.803 9.665 10.229 1.00 4.67 C HETATM 101 C DBU A 8 0.596 9.016 7.275 1.00 3.03 C HETATM 102 O DBU A 8 0.717 10.010 6.554 1.00 3.43 O HETATM 0 HG3 DBU A 8 -2.750 9.738 9.693 1.00 4.67 H new HETATM 0 HG2 DBU A 8 -1.745 8.701 10.735 1.00 4.67 H new HETATM 0 HG1 DBU A 8 -1.741 10.466 10.966 1.00 4.67 H new HETATM 0 HB DBU A 8 0.060 10.594 9.358 1.00 4.07 H new ATOM 108 N ILE A 9 1.438 7.996 7.237 1.00 2.97 N ATOM 109 CA ILE A 9 2.602 7.984 6.380 1.00 3.26 C ATOM 110 C ILE A 9 2.421 6.964 5.249 1.00 2.87 C ATOM 111 O ILE A 9 1.796 5.916 5.446 1.00 3.04 O ATOM 112 CB ILE A 9 3.888 7.668 7.186 1.00 4.20 C ATOM 113 CG1 ILE A 9 5.124 7.674 6.281 1.00 4.95 C ATOM 114 CG2 ILE A 9 3.762 6.330 7.906 1.00 4.84 C ATOM 115 CD1 ILE A 9 5.452 9.034 5.699 1.00 5.93 C ATOM 0 H ILE A 9 1.329 7.154 7.802 1.00 2.97 H new ATOM 0 HA ILE A 9 2.710 8.978 5.946 1.00 3.26 H new ATOM 0 HB ILE A 9 4.011 8.452 7.933 1.00 4.20 H new ATOM 0 HG12 ILE A 9 5.982 7.317 6.851 1.00 4.95 H new ATOM 0 HG13 ILE A 9 4.968 6.968 5.465 1.00 4.95 H new ATOM 0 HG21 ILE A 9 4.676 6.130 8.465 1.00 4.84 H new ATOM 0 HG22 ILE A 9 2.917 6.365 8.594 1.00 4.84 H new ATOM 0 HG23 ILE A 9 3.603 5.537 7.175 1.00 4.84 H new ATOM 0 HD11 ILE A 9 6.339 8.956 5.070 1.00 5.93 H new ATOM 0 HD12 ILE A 9 4.612 9.386 5.100 1.00 5.93 H new ATOM 0 HD13 ILE A 9 5.641 9.740 6.508 1.00 5.93 H new ATOM 127 N LYS A 10 2.935 7.293 4.070 1.00 3.00 N ATOM 128 CA LYS A 10 2.885 6.386 2.932 1.00 3.16 C ATOM 129 C LYS A 10 3.876 5.246 3.114 1.00 2.99 C ATOM 130 O LYS A 10 5.090 5.462 3.158 1.00 3.33 O ATOM 131 CB LYS A 10 3.195 7.140 1.636 1.00 4.04 C ATOM 132 CG LYS A 10 3.265 6.252 0.404 1.00 4.71 C ATOM 133 CD LYS A 10 3.743 7.037 -0.804 1.00 5.57 C ATOM 134 CE LYS A 10 3.882 6.155 -2.025 1.00 6.49 C ATOM 135 NZ LYS A 10 4.399 6.921 -3.194 1.00 7.12 N ATOM 0 H LYS A 10 3.392 8.184 3.878 1.00 3.00 H new ATOM 0 HA LYS A 10 1.879 5.971 2.870 1.00 3.16 H new ATOM 0 HB2 LYS A 10 2.431 7.901 1.479 1.00 4.04 H new ATOM 0 HB3 LYS A 10 4.146 7.661 1.750 1.00 4.04 H new ATOM 0 HG2 LYS A 10 3.941 5.417 0.591 1.00 4.71 H new ATOM 0 HG3 LYS A 10 2.282 5.827 0.201 1.00 4.71 H new ATOM 0 HD2 LYS A 10 3.040 7.843 -1.015 1.00 5.57 H new ATOM 0 HD3 LYS A 10 4.703 7.502 -0.579 1.00 5.57 H new ATOM 0 HE2 LYS A 10 4.556 5.328 -1.803 1.00 6.49 H new ATOM 0 HE3 LYS A 10 2.914 5.719 -2.273 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 4.483 6.288 -4.015 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 3.742 7.695 -3.420 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 5.333 7.316 -2.965 1.00 7.12 H new ATOM 149 N ALA A 11 3.348 4.038 3.231 1.00 3.02 N ATOM 150 CA ALA A 11 4.176 2.858 3.403 1.00 3.25 C ATOM 151 C ALA A 11 4.596 2.303 2.052 1.00 2.81 C ATOM 152 O ALA A 11 3.750 1.958 1.222 1.00 3.21 O ATOM 153 CB ALA A 11 3.433 1.799 4.203 1.00 4.37 C ATOM 0 H ALA A 11 2.346 3.850 3.210 1.00 3.02 H new ATOM 0 HA ALA A 11 5.072 3.143 3.954 1.00 3.25 H new ATOM 0 HB1 ALA A 11 4.068 0.921 4.323 1.00 4.37 H new ATOM 0 HB2 ALA A 11 3.177 2.198 5.184 1.00 4.37 H new ATOM 0 HB3 ALA A 11 2.521 1.518 3.676 1.00 4.37 H new HETATM 159 N DAL A 12 5.897 2.237 1.818 1.00 2.53 N HETATM 160 CA DAL A 12 6.424 1.695 0.574 1.00 2.50 C HETATM 161 C DAL A 12 7.610 2.519 0.077 1.00 2.71 C HETATM 162 O DAL A 12 7.670 2.901 -1.081 1.00 3.27 O HETATM 163 CB DAL A 12 6.846 0.234 0.780 1.00 2.64 C HETATM 0 HB3 DAL A 12 7.616 0.183 1.550 1.00 2.64 H new HETATM 0 HB2 DAL A 12 5.982 -0.354 1.091 1.00 2.64 H new HETATM 0 HA DAL A 12 5.639 1.741 -0.181 1.00 2.50 H new ATOM 168 N LYS A 13 8.542 2.813 0.980 1.00 3.03 N ATOM 169 CA LYS A 13 9.778 3.482 0.591 1.00 3.96 C ATOM 170 C LYS A 13 10.819 2.433 0.209 1.00 4.18 C ATOM 171 O LYS A 13 11.193 2.301 -0.946 1.00 4.91 O ATOM 172 CB LYS A 13 10.304 4.367 1.728 1.00 4.62 C ATOM 173 CG LYS A 13 9.394 5.537 2.068 1.00 5.29 C ATOM 174 CD LYS A 13 9.934 6.334 3.238 1.00 5.91 C ATOM 175 CE LYS A 13 9.028 7.508 3.585 1.00 6.40 C ATOM 176 NZ LYS A 13 9.011 8.541 2.524 1.00 7.20 N ATOM 0 H LYS A 13 8.466 2.601 1.975 1.00 3.03 H new ATOM 0 HA LYS A 13 9.577 4.125 -0.266 1.00 3.96 H new ATOM 0 HB2 LYS A 13 10.440 3.754 2.619 1.00 4.62 H new ATOM 0 HB3 LYS A 13 11.286 4.751 1.452 1.00 4.62 H new ATOM 0 HG2 LYS A 13 9.293 6.187 1.199 1.00 5.29 H new ATOM 0 HG3 LYS A 13 8.397 5.167 2.307 1.00 5.29 H new ATOM 0 HD2 LYS A 13 10.035 5.683 4.106 1.00 5.91 H new ATOM 0 HD3 LYS A 13 10.931 6.702 2.998 1.00 5.91 H new ATOM 0 HE2 LYS A 13 8.014 7.144 3.750 1.00 6.40 H new ATOM 0 HE3 LYS A 13 9.362 7.957 4.520 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 8.492 9.377 2.861 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 9.987 8.812 2.287 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 8.542 8.161 1.677 1.00 7.20 H new ATOM 190 N LYS A 14 11.268 1.679 1.207 1.00 3.94 N ATOM 191 CA LYS A 14 12.205 0.582 0.982 1.00 4.48 C ATOM 192 C LYS A 14 11.641 -0.739 1.497 1.00 3.90 C ATOM 193 O LYS A 14 11.985 -1.809 0.994 1.00 3.93 O ATOM 194 CB LYS A 14 13.540 0.863 1.670 1.00 5.45 C ATOM 195 CG LYS A 14 14.320 2.010 1.064 1.00 6.19 C ATOM 196 CD LYS A 14 15.667 2.189 1.741 1.00 7.27 C ATOM 197 CE LYS A 14 15.514 2.657 3.183 1.00 8.18 C ATOM 198 NZ LYS A 14 16.818 2.680 3.899 1.00 8.73 N ATOM 0 H LYS A 14 10.998 1.807 2.182 1.00 3.94 H new ATOM 0 HA LYS A 14 12.362 0.503 -0.094 1.00 4.48 H new ATOM 0 HB2 LYS A 14 13.355 1.080 2.722 1.00 5.45 H new ATOM 0 HB3 LYS A 14 14.152 -0.038 1.633 1.00 5.45 H new ATOM 0 HG2 LYS A 14 14.468 1.828 -0.000 1.00 6.19 H new ATOM 0 HG3 LYS A 14 13.743 2.930 1.152 1.00 6.19 H new ATOM 0 HD2 LYS A 14 16.213 1.246 1.720 1.00 7.27 H new ATOM 0 HD3 LYS A 14 16.261 2.914 1.184 1.00 7.27 H new ATOM 0 HE2 LYS A 14 15.075 3.654 3.196 1.00 8.18 H new ATOM 0 HE3 LYS A 14 14.823 1.997 3.708 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 16.672 3.004 4.876 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 17.226 1.723 3.908 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 17.469 3.329 3.413 1.00 8.73 H new ATOM 212 N LEU A 15 10.772 -0.659 2.498 1.00 3.89 N ATOM 213 CA LEU A 15 10.223 -1.839 3.141 1.00 3.83 C ATOM 214 C LEU A 15 8.801 -2.084 2.672 1.00 3.02 C ATOM 215 O LEU A 15 7.833 -1.815 3.382 1.00 3.44 O ATOM 216 CB LEU A 15 10.249 -1.669 4.668 1.00 4.58 C ATOM 217 CG LEU A 15 11.623 -1.375 5.261 1.00 5.64 C ATOM 218 CD1 LEU A 15 11.496 -1.036 6.737 1.00 6.37 C ATOM 219 CD2 LEU A 15 12.563 -2.556 5.063 1.00 6.32 C ATOM 0 H LEU A 15 10.432 0.222 2.883 1.00 3.89 H new ATOM 0 HA LEU A 15 10.835 -2.699 2.868 1.00 3.83 H new ATOM 0 HB2 LEU A 15 9.572 -0.859 4.940 1.00 4.58 H new ATOM 0 HB3 LEU A 15 9.859 -2.578 5.126 1.00 4.58 H new ATOM 0 HG LEU A 15 12.046 -0.516 4.740 1.00 5.64 H new ATOM 0 HD11 LEU A 15 12.484 -0.828 7.149 1.00 6.37 H new ATOM 0 HD12 LEU A 15 10.861 -0.158 6.855 1.00 6.37 H new ATOM 0 HD13 LEU A 15 11.052 -1.879 7.267 1.00 6.37 H new ATOM 0 HD21 LEU A 15 13.536 -2.322 5.494 1.00 6.32 H new ATOM 0 HD22 LEU A 15 12.150 -3.436 5.555 1.00 6.32 H new ATOM 0 HD23 LEU A 15 12.677 -2.756 3.998 1.00 6.32 H new ATOM 231 N CYS A 16 8.679 -2.558 1.441 1.00 2.39 N ATOM 232 CA CYS A 16 7.380 -2.859 0.876 1.00 2.19 C ATOM 233 C CYS A 16 7.168 -4.367 0.833 1.00 2.67 C ATOM 234 O CYS A 16 7.712 -5.061 -0.017 1.00 3.24 O ATOM 235 CB CYS A 16 7.264 -2.281 -0.535 1.00 2.35 C ATOM 236 SG CYS A 16 7.644 -0.518 -0.651 1.00 2.48 S ATOM 0 H CYS A 16 9.465 -2.741 0.818 1.00 2.39 H new ATOM 0 HA CYS A 16 6.614 -2.405 1.506 1.00 2.19 H new ATOM 0 HB2 CYS A 16 7.935 -2.829 -1.196 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.251 -2.447 -0.901 1.00 2.35 H new ATOM 241 N ARG A 17 6.399 -4.874 1.781 1.00 3.07 N ATOM 242 CA ARG A 17 6.114 -6.301 1.867 1.00 3.96 C ATOM 243 C ARG A 17 4.751 -6.608 1.249 1.00 4.14 C ATOM 244 O ARG A 17 4.101 -7.589 1.610 1.00 4.92 O ATOM 245 CB ARG A 17 6.149 -6.763 3.326 1.00 4.72 C ATOM 246 CG ARG A 17 7.526 -6.665 3.961 1.00 4.91 C ATOM 247 CD ARG A 17 7.502 -7.097 5.417 1.00 5.64 C ATOM 248 NE ARG A 17 8.830 -7.059 6.026 1.00 6.08 N ATOM 249 CZ ARG A 17 9.049 -6.976 7.339 1.00 6.71 C ATOM 250 NH1 ARG A 17 8.028 -6.876 8.184 1.00 6.95 N ATOM 251 NH2 ARG A 17 10.292 -6.978 7.802 1.00 7.35 N ATOM 0 H ARG A 17 5.956 -4.315 2.510 1.00 3.07 H new ATOM 0 HA ARG A 17 6.880 -6.842 1.311 1.00 3.96 H new ATOM 0 HB2 ARG A 17 5.447 -6.163 3.905 1.00 4.72 H new ATOM 0 HB3 ARG A 17 5.806 -7.796 3.380 1.00 4.72 H new ATOM 0 HG2 ARG A 17 8.228 -7.289 3.407 1.00 4.91 H new ATOM 0 HG3 ARG A 17 7.887 -5.639 3.891 1.00 4.91 H new ATOM 0 HD2 ARG A 17 6.829 -6.447 5.976 1.00 5.64 H new ATOM 0 HD3 ARG A 17 7.100 -8.108 5.488 1.00 5.64 H new ATOM 0 HE ARG A 17 9.640 -7.098 5.408 1.00 6.08 H new ATOM 0 HH11 ARG A 17 7.072 -6.862 7.829 1.00 6.95 H new ATOM 0 HH12 ARG A 17 8.201 -6.813 9.187 1.00 6.95 H new ATOM 0 HH21 ARG A 17 11.077 -7.043 7.154 1.00 7.35 H new ATOM 0 HH22 ARG A 17 10.462 -6.915 8.806 1.00 7.35 H new ATOM 265 N GLY A 18 4.337 -5.774 0.305 1.00 3.74 N ATOM 266 CA GLY A 18 3.050 -5.953 -0.318 1.00 4.13 C ATOM 267 C GLY A 18 1.996 -5.049 0.273 1.00 3.47 C ATOM 268 O GLY A 18 1.402 -5.374 1.306 1.00 3.77 O ATOM 0 H GLY A 18 4.873 -4.977 -0.038 1.00 3.74 H new ATOM 0 HA2 GLY A 18 3.136 -5.757 -1.387 1.00 4.13 H new ATOM 0 HA3 GLY A 18 2.737 -6.991 -0.209 1.00 4.13 H new ATOM 272 N PHE A 19 1.745 -3.916 -0.368 1.00 2.98 N ATOM 273 CA PHE A 19 0.804 -2.932 0.159 1.00 2.82 C ATOM 274 C PHE A 19 -0.605 -3.203 -0.328 1.00 2.44 C ATOM 275 O PHE A 19 -1.487 -2.343 -0.267 1.00 2.82 O ATOM 276 CB PHE A 19 1.243 -1.500 -0.173 1.00 3.43 C ATOM 277 CG PHE A 19 1.521 -1.258 -1.639 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.486 -1.019 -2.532 1.00 4.44 C ATOM 279 CD2 PHE A 19 2.823 -1.255 -2.120 1.00 4.57 C ATOM 280 CE1 PHE A 19 0.741 -0.793 -3.866 1.00 5.34 C ATOM 281 CE2 PHE A 19 3.084 -1.027 -3.453 1.00 5.44 C ATOM 282 CZ PHE A 19 2.040 -0.792 -4.330 1.00 5.79 C ATOM 0 H PHE A 19 2.178 -3.654 -1.253 1.00 2.98 H new ATOM 0 HA PHE A 19 0.803 -3.029 1.245 1.00 2.82 H new ATOM 0 HB2 PHE A 19 0.467 -0.809 0.156 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.141 -1.266 0.398 1.00 3.43 H new ATOM 0 HD1 PHE A 19 -0.533 -1.010 -2.176 1.00 4.44 H new ATOM 0 HD2 PHE A 19 3.643 -1.434 -1.440 1.00 4.57 H new ATOM 0 HE1 PHE A 19 -0.076 -0.616 -4.549 1.00 5.34 H new ATOM 0 HE2 PHE A 19 4.102 -1.032 -3.813 1.00 5.44 H new ATOM 0 HZ PHE A 19 2.242 -0.608 -5.375 1.00 5.79 H new HETATM 292 N DBB A 20 -0.796 -4.432 -0.751 1.00 2.27 N HETATM 293 CA DBB A 20 -2.077 -4.934 -1.249 1.00 2.37 C HETATM 294 C DBB A 20 -3.026 -5.260 -0.100 1.00 2.35 C HETATM 295 O DBB A 20 -3.766 -6.246 -0.148 1.00 2.88 O HETATM 296 CB DBB A 20 -2.757 -3.948 -2.228 1.00 2.76 C HETATM 297 CG DBB A 20 -1.901 -3.834 -3.481 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.911 -3.465 -3.213 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.808 -4.814 -3.949 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.370 -3.141 -4.180 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.873 -2.971 -1.760 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.855 -5.849 -1.799 1.00 2.37 H new ATOM 304 N LEU A 21 -3.001 -4.438 0.935 1.00 2.48 N ATOM 305 CA LEU A 21 -3.826 -4.671 2.106 1.00 3.21 C ATOM 306 C LEU A 21 -5.082 -3.818 2.037 1.00 3.29 C ATOM 307 O LEU A 21 -5.064 -2.637 2.374 1.00 3.73 O ATOM 308 CB LEU A 21 -3.042 -4.367 3.388 1.00 4.09 C ATOM 309 CG LEU A 21 -3.778 -4.661 4.699 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.112 -6.143 4.802 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.942 -4.212 5.892 1.00 5.81 C ATOM 0 H LEU A 21 -2.418 -3.603 0.987 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.115 -5.722 2.124 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.118 -4.945 3.373 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.760 -3.314 3.379 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.712 -4.099 4.705 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.635 -6.334 5.739 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.749 -6.431 3.966 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.192 -6.726 4.774 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.480 -4.428 6.815 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -1.992 -4.746 5.892 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -2.756 -3.140 5.823 1.00 5.81 H new HETATM 323 N DBB A 22 -6.165 -4.418 1.571 1.00 3.32 N HETATM 324 CA DBB A 22 -7.446 -3.731 1.479 1.00 3.70 C HETATM 325 C DBB A 22 -7.571 -3.010 0.134 1.00 3.47 C HETATM 326 O DBB A 22 -8.313 -2.035 -0.002 1.00 4.09 O HETATM 327 CB DBB A 22 -8.612 -4.724 1.690 1.00 4.22 C HETATM 328 CG DBB A 22 -8.976 -4.717 3.170 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.111 -5.022 3.759 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.280 -3.713 3.465 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -9.798 -5.411 3.346 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.321 -5.726 1.374 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.497 -2.982 2.269 1.00 3.70 H new ATOM 335 N CYS A 23 -6.813 -3.479 -0.844 1.00 3.04 N ATOM 336 CA CYS A 23 -6.795 -2.865 -2.157 1.00 3.51 C ATOM 337 C CYS A 23 -7.676 -3.641 -3.130 1.00 4.08 C ATOM 338 O CYS A 23 -8.404 -3.057 -3.930 1.00 4.80 O ATOM 339 CB CYS A 23 -5.357 -2.797 -2.688 1.00 3.47 C ATOM 340 SG CYS A 23 -4.486 -4.376 -2.612 1.00 3.21 S ATOM 0 H CYS A 23 -6.199 -4.288 -0.750 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.190 -1.853 -2.068 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.376 -2.451 -3.721 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.801 -2.056 -2.114 1.00 3.47 H new ATOM 345 N GLY A 24 -7.614 -4.961 -3.045 1.00 4.12 N ATOM 346 CA GLY A 24 -8.412 -5.800 -3.924 1.00 5.01 C ATOM 347 C GLY A 24 -9.580 -6.414 -3.192 1.00 5.20 C ATOM 348 O GLY A 24 -10.202 -7.365 -3.663 1.00 5.95 O ATOM 0 H GLY A 24 -7.026 -5.469 -2.384 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.778 -5.207 -4.762 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.787 -6.590 -4.341 1.00 5.01 H new ATOM 352 N CYS A 25 -9.876 -5.862 -2.021 1.00 4.80 N ATOM 353 CA CYS A 25 -10.950 -6.369 -1.189 1.00 5.27 C ATOM 354 C CYS A 25 -12.270 -5.713 -1.541 1.00 5.75 C ATOM 355 O CYS A 25 -12.391 -4.489 -1.552 1.00 5.70 O ATOM 356 CB CYS A 25 -10.629 -6.132 0.276 1.00 5.09 C ATOM 357 SG CYS A 25 -10.061 -4.458 0.629 1.00 4.54 S ATOM 0 H CYS A 25 -9.382 -5.060 -1.629 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.042 -7.440 -1.370 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.518 -6.338 0.872 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.863 -6.841 0.591 1.00 5.09 H new ATOM 362 N HIS A 26 -13.250 -6.539 -1.856 1.00 6.47 N ATOM 363 CA HIS A 26 -14.589 -6.048 -2.146 1.00 7.10 C ATOM 364 C HIS A 26 -15.603 -6.717 -1.219 1.00 7.73 C ATOM 365 O HIS A 26 -16.804 -6.447 -1.279 1.00 8.28 O ATOM 366 CB HIS A 26 -14.935 -6.290 -3.622 1.00 7.46 C ATOM 367 CG HIS A 26 -16.189 -5.601 -4.076 1.00 7.74 C ATOM 368 ND1 HIS A 26 -17.103 -6.183 -4.922 1.00 8.20 N ATOM 369 CD2 HIS A 26 -16.674 -4.369 -3.792 1.00 7.97 C ATOM 370 CE1 HIS A 26 -18.098 -5.344 -5.144 1.00 8.66 C ATOM 371 NE2 HIS A 26 -17.862 -4.237 -4.462 1.00 8.54 N ATOM 0 H HIS A 26 -13.147 -7.552 -1.918 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.625 -4.973 -1.967 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.103 -5.952 -4.240 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.041 -7.362 -3.789 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -16.211 -3.629 -3.156 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -18.956 -5.530 -5.773 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -18.467 -3.416 -4.438 1.00 8.54 H new ATOM 380 N PHE A 27 -15.101 -7.583 -0.347 1.00 7.89 N ATOM 381 CA PHE A 27 -15.927 -8.235 0.645 1.00 8.71 C ATOM 382 C PHE A 27 -15.388 -7.912 2.038 1.00 9.22 C ATOM 383 O PHE A 27 -14.272 -8.297 2.388 1.00 9.22 O ATOM 384 CB PHE A 27 -15.986 -9.755 0.407 1.00 8.94 C ATOM 385 CG PHE A 27 -14.654 -10.458 0.425 1.00 9.29 C ATOM 386 CD1 PHE A 27 -13.783 -10.365 -0.639 1.00 9.62 C ATOM 387 CD2 PHE A 27 -14.277 -11.214 1.526 1.00 9.55 C ATOM 388 CE1 PHE A 27 -12.569 -11.020 -0.624 1.00 10.22 C ATOM 389 CE2 PHE A 27 -13.063 -11.871 1.552 1.00 10.15 C ATOM 390 CZ PHE A 27 -12.205 -11.768 0.474 1.00 10.49 C ATOM 0 H PHE A 27 -14.116 -7.847 -0.312 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.947 -7.860 0.563 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -16.625 -10.202 1.169 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -16.463 -9.938 -0.556 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -14.055 -9.770 -1.498 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -14.942 -11.289 2.374 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -11.905 -10.946 -1.472 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -12.785 -12.463 2.411 1.00 10.15 H new ATOM 0 HZ PHE A 27 -11.251 -12.273 0.492 1.00 10.49 H new HETATM 400 N DBU A 28 -16.168 -7.153 2.805 1.00 9.89 N HETATM 401 CA DBU A 28 -15.729 -6.760 4.045 1.00 10.57 C HETATM 402 CB DBU A 28 -16.492 -6.987 5.129 1.00 10.98 C HETATM 403 CG DBU A 28 -17.809 -7.681 4.962 1.00 10.75 C HETATM 404 C DBU A 28 -14.392 -6.042 4.199 1.00 11.11 C HETATM 405 O DBU A 28 -13.725 -6.135 5.236 1.00 11.49 O HETATM 0 HG3 DBU A 28 -18.447 -7.097 4.299 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -17.647 -8.669 4.532 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -18.292 -7.783 5.934 1.00 10.75 H new HETATM 0 HB DBU A 28 -16.156 -6.670 6.116 1.00 10.98 H new HETATM 0 H DBU A 28 -17.071 -7.616 2.707 1.00 9.89 H new ATOM 411 N GLY A 29 -14.005 -5.332 3.152 1.00 11.33 N ATOM 412 CA GLY A 29 -12.750 -4.617 3.155 1.00 12.06 C ATOM 413 C GLY A 29 -12.945 -3.156 2.829 1.00 12.60 C ATOM 414 O GLY A 29 -13.903 -2.805 2.143 1.00 12.81 O ATOM 0 H GLY A 29 -14.545 -5.239 2.292 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -12.278 -4.713 4.133 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -12.073 -5.066 2.428 1.00 12.06 H new ATOM 418 N LYS A 30 -12.059 -2.309 3.362 1.00 13.01 N ATOM 419 CA LYS A 30 -12.135 -0.849 3.200 1.00 13.70 C ATOM 420 C LYS A 30 -13.258 -0.275 4.065 1.00 14.21 C ATOM 421 O LYS A 30 -13.127 0.808 4.642 1.00 14.40 O ATOM 422 CB LYS A 30 -12.321 -0.467 1.722 1.00 14.03 C ATOM 423 CG LYS A 30 -11.970 0.979 1.410 1.00 14.67 C ATOM 424 CD LYS A 30 -11.925 1.231 -0.081 1.00 14.85 C ATOM 425 CE LYS A 30 -10.964 0.278 -0.788 1.00 15.39 C ATOM 426 NZ LYS A 30 -9.561 0.446 -0.313 1.00 15.72 N ATOM 0 H LYS A 30 -11.263 -2.616 3.922 1.00 13.01 H new ATOM 0 HA LYS A 30 -11.192 -0.416 3.535 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -11.703 -1.121 1.107 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -13.358 -0.648 1.438 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -12.705 1.640 1.869 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -11.003 1.223 1.850 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -12.925 1.116 -0.500 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -11.618 2.260 -0.267 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -11.283 -0.750 -0.619 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -11.006 0.452 -1.863 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -8.970 0.797 -1.093 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -9.539 1.128 0.472 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -9.193 -0.470 0.015 1.00 15.72 H new ATOM 440 N LYS A 31 -14.351 -1.013 4.157 1.00 14.58 N ATOM 441 CA LYS A 31 -15.404 -0.725 5.114 1.00 15.24 C ATOM 442 C LYS A 31 -15.673 -1.975 5.945 1.00 15.53 C ATOM 443 O LYS A 31 -16.551 -2.774 5.567 1.00 15.77 O ATOM 444 CB LYS A 31 -16.685 -0.265 4.407 1.00 15.70 C ATOM 445 CG LYS A 31 -17.831 0.036 5.362 1.00 16.08 C ATOM 446 CD LYS A 31 -19.101 0.430 4.632 1.00 16.54 C ATOM 447 CE LYS A 31 -20.266 0.565 5.595 1.00 17.12 C ATOM 448 NZ LYS A 31 -21.522 0.959 4.907 1.00 17.62 N ATOM 449 OXT LYS A 31 -14.970 -2.174 6.964 1.00 15.66 O ATOM 0 H LYS A 31 -14.533 -1.828 3.571 1.00 14.58 H new ATOM 0 HA LYS A 31 -15.080 0.087 5.765 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -16.467 0.628 3.821 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -17.001 -1.037 3.705 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -18.027 -0.841 5.979 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -17.537 0.841 6.036 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -18.946 1.374 4.110 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -19.336 -0.318 3.875 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -20.419 -0.382 6.112 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -20.022 1.307 6.355 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -22.289 1.039 5.604 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -21.386 1.876 4.435 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -21.771 0.239 4.199 1.00 17.62 H new TER 463 LYS A 31