USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 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 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= 0.0232 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+ -175:sc= 0 (180deg=-0.0109) 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=-0.0089) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= -0.012 (180deg=-0.18) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 8.537 26.287 -2.682 1.00 10.75 C HETATM 2 O 2OP A 1 9.225 26.945 -3.461 1.00 10.89 O HETATM 3 CB 2OP A 1 9.380 26.769 -0.376 1.00 11.39 C HETATM 4 OHN 2OP A 1 7.112 26.027 -0.764 1.00 11.41 O HETATM 5 CA 2OP A 1 8.179 26.817 -1.302 1.00 11.16 C HETATM 0 HHN 2OP A 1 6.875 26.360 0.127 1.00 11.41 H new HETATM 0 HB3 2OP A 1 9.723 25.739 -0.278 1.00 11.39 H new HETATM 0 HB2 2OP A 1 10.182 27.380 -0.789 1.00 11.39 H new HETATM 0 HB1 2OP A 1 9.099 27.153 0.605 1.00 11.39 H new HETATM 0 HA 2OP A 1 7.864 27.857 -1.390 1.00 11.16 H new ATOM 11 N ALA A 2 8.059 25.088 -2.969 1.00 10.47 N ATOM 12 CA ALA A 2 8.288 24.465 -4.268 1.00 10.32 C ATOM 13 C ALA A 2 7.062 24.641 -5.152 1.00 9.54 C ATOM 14 O ALA A 2 7.165 25.066 -6.298 1.00 9.39 O ATOM 15 CB ALA A 2 8.623 22.987 -4.099 1.00 10.73 C ATOM 0 H ALA A 2 7.509 24.524 -2.321 1.00 10.47 H new ATOM 0 HA ALA A 2 9.137 24.952 -4.748 1.00 10.32 H new ATOM 0 HB1 ALA A 2 8.791 22.538 -5.078 1.00 10.73 H new ATOM 0 HB2 ALA A 2 9.524 22.885 -3.494 1.00 10.73 H new ATOM 0 HB3 ALA A 2 7.794 22.480 -3.605 1.00 10.73 H new HETATM 21 N DHA A 3 5.899 24.314 -4.594 1.00 9.30 N HETATM 22 CA DHA A 3 4.737 24.502 -5.296 1.00 8.83 C HETATM 23 CB DHA A 3 3.980 25.577 -5.031 1.00 9.43 C HETATM 24 C DHA A 3 4.280 23.516 -6.358 1.00 7.89 C HETATM 25 O DHA A 3 3.150 23.033 -6.318 1.00 7.61 O HETATM 0 HB2 DHA A 3 3.053 25.740 -5.581 1.00 9.43 H new HETATM 0 HB1 DHA A 3 4.292 26.288 -4.266 1.00 9.43 H new ATOM 29 N ILE A 4 5.169 23.189 -7.296 1.00 7.68 N ATOM 30 CA ILE A 4 4.815 22.318 -8.418 1.00 7.07 C ATOM 31 C ILE A 4 4.853 20.844 -8.027 1.00 6.34 C ATOM 32 O ILE A 4 4.846 19.952 -8.875 1.00 6.50 O ATOM 33 CB ILE A 4 5.731 22.543 -9.650 1.00 7.70 C ATOM 34 CG1 ILE A 4 7.155 22.002 -9.419 1.00 8.23 C ATOM 35 CG2 ILE A 4 5.774 24.020 -10.019 1.00 8.17 C ATOM 36 CD1 ILE A 4 7.970 22.766 -8.395 1.00 9.02 C ATOM 0 H ILE A 4 6.136 23.512 -7.302 1.00 7.68 H new ATOM 0 HA ILE A 4 3.795 22.587 -8.690 1.00 7.07 H new ATOM 0 HB ILE A 4 5.302 21.982 -10.481 1.00 7.70 H new ATOM 0 HG12 ILE A 4 7.086 20.961 -9.103 1.00 8.23 H new ATOM 0 HG13 ILE A 4 7.690 22.012 -10.369 1.00 8.23 H new ATOM 0 HG21 ILE A 4 6.421 24.160 -10.885 1.00 8.17 H new ATOM 0 HG22 ILE A 4 4.768 24.365 -10.258 1.00 8.17 H new ATOM 0 HG23 ILE A 4 6.164 24.594 -9.178 1.00 8.17 H new ATOM 0 HD11 ILE A 4 8.956 22.311 -8.302 1.00 9.02 H new ATOM 0 HD12 ILE A 4 8.077 23.802 -8.715 1.00 9.02 H new ATOM 0 HD13 ILE A 4 7.464 22.735 -7.430 1.00 9.02 H new ATOM 48 N VAL A 5 4.853 20.603 -6.734 1.00 5.86 N ATOM 49 CA VAL A 5 4.922 19.250 -6.211 1.00 5.39 C ATOM 50 C VAL A 5 3.536 18.752 -5.802 1.00 4.84 C ATOM 51 O VAL A 5 3.183 18.727 -4.622 1.00 5.05 O ATOM 52 CB VAL A 5 5.901 19.144 -5.013 1.00 5.80 C ATOM 53 CG1 VAL A 5 7.340 19.166 -5.506 1.00 6.13 C ATOM 54 CG2 VAL A 5 5.670 20.271 -4.020 1.00 6.12 C ATOM 0 H VAL A 5 4.806 21.329 -6.019 1.00 5.86 H new ATOM 0 HA VAL A 5 5.303 18.617 -7.012 1.00 5.39 H new ATOM 0 HB VAL A 5 5.714 18.198 -4.505 1.00 5.80 H new ATOM 0 HG11 VAL A 5 8.017 19.091 -4.655 1.00 6.13 H new ATOM 0 HG12 VAL A 5 7.507 18.324 -6.178 1.00 6.13 H new ATOM 0 HG13 VAL A 5 7.528 20.098 -6.038 1.00 6.13 H new ATOM 0 HG21 VAL A 5 6.369 20.173 -3.190 1.00 6.12 H new ATOM 0 HG22 VAL A 5 5.826 21.230 -4.515 1.00 6.12 H new ATOM 0 HG23 VAL A 5 4.649 20.220 -3.642 1.00 6.12 H new ATOM 64 N LYS A 6 2.739 18.385 -6.799 1.00 4.59 N ATOM 65 CA LYS A 6 1.400 17.859 -6.550 1.00 4.51 C ATOM 66 C LYS A 6 1.490 16.440 -6.012 1.00 4.14 C ATOM 67 O LYS A 6 1.576 15.473 -6.765 1.00 4.24 O ATOM 68 CB LYS A 6 0.554 17.894 -7.830 1.00 4.97 C ATOM 69 CG LYS A 6 0.314 19.303 -8.367 1.00 5.35 C ATOM 70 CD LYS A 6 -0.350 20.192 -7.322 1.00 5.83 C ATOM 71 CE LYS A 6 -1.731 19.682 -6.943 1.00 6.35 C ATOM 72 NZ LYS A 6 -2.301 20.430 -5.785 1.00 7.12 N ATOM 0 H LYS A 6 2.995 18.441 -7.785 1.00 4.59 H new ATOM 0 HA LYS A 6 0.913 18.489 -5.805 1.00 4.51 H new ATOM 0 HB2 LYS A 6 1.049 17.301 -8.599 1.00 4.97 H new ATOM 0 HB3 LYS A 6 -0.408 17.421 -7.633 1.00 4.97 H new ATOM 0 HG2 LYS A 6 1.263 19.744 -8.672 1.00 5.35 H new ATOM 0 HG3 LYS A 6 -0.314 19.253 -9.256 1.00 5.35 H new ATOM 0 HD2 LYS A 6 0.278 20.238 -6.432 1.00 5.83 H new ATOM 0 HD3 LYS A 6 -0.431 21.208 -7.708 1.00 5.83 H new ATOM 0 HE2 LYS A 6 -2.400 19.774 -7.799 1.00 6.35 H new ATOM 0 HE3 LYS A 6 -1.672 18.622 -6.697 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 -3.243 20.052 -5.558 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -1.676 20.322 -4.961 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -2.382 21.438 -6.029 1.00 7.12 H new HETATM 86 N DBU A 7 1.514 16.327 -4.685 1.00 4.16 N HETATM 87 CA DBU A 7 1.708 15.099 -4.118 1.00 4.09 C HETATM 88 CB DBU A 7 0.710 14.497 -3.451 1.00 4.81 C HETATM 89 CG DBU A 7 -0.614 15.186 -3.333 1.00 5.68 C HETATM 90 C DBU A 7 3.064 14.410 -4.235 1.00 3.54 C HETATM 91 O DBU A 7 3.266 13.318 -3.697 1.00 3.86 O HETATM 0 HG3 DBU A 7 -0.484 16.139 -2.821 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -1.023 15.362 -4.328 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -1.301 14.559 -2.764 1.00 5.68 H new HETATM 0 HB DBU A 7 0.862 13.516 -3.000 1.00 4.81 H new HETATM 97 N DBU A 8 3.997 15.078 -4.914 1.00 3.20 N HETATM 98 CA DBU A 8 5.249 14.541 -5.084 1.00 3.28 C HETATM 99 CB DBU A 8 5.630 14.081 -6.281 1.00 4.07 C HETATM 100 CG DBU A 8 4.670 14.162 -7.429 1.00 4.67 C HETATM 101 C DBU A 8 6.225 14.467 -3.916 1.00 3.03 C HETATM 102 O DBU A 8 7.411 14.763 -4.054 1.00 3.43 O HETATM 0 HG3 DBU A 8 3.770 13.594 -7.192 1.00 4.67 H new HETATM 0 HG2 DBU A 8 4.405 15.204 -7.609 1.00 4.67 H new HETATM 0 HG1 DBU A 8 5.136 13.747 -8.323 1.00 4.67 H new HETATM 0 HB DBU A 8 6.623 13.654 -6.419 1.00 4.07 H new ATOM 108 N ILE A 9 5.708 14.094 -2.758 1.00 2.97 N ATOM 109 CA ILE A 9 6.521 13.951 -1.569 1.00 3.26 C ATOM 110 C ILE A 9 6.922 12.495 -1.412 1.00 2.87 C ATOM 111 O ILE A 9 6.068 11.629 -1.201 1.00 3.04 O ATOM 112 CB ILE A 9 5.769 14.421 -0.311 1.00 4.20 C ATOM 113 CG1 ILE A 9 5.289 15.868 -0.484 1.00 4.95 C ATOM 114 CG2 ILE A 9 6.664 14.297 0.905 1.00 4.84 C ATOM 115 CD1 ILE A 9 4.472 16.384 0.678 1.00 5.93 C ATOM 0 H ILE A 9 4.720 13.884 -2.619 1.00 2.97 H new ATOM 0 HA ILE A 9 7.407 14.576 -1.681 1.00 3.26 H new ATOM 0 HB ILE A 9 4.894 13.787 -0.166 1.00 4.20 H new ATOM 0 HG12 ILE A 9 6.156 16.514 -0.622 1.00 4.95 H new ATOM 0 HG13 ILE A 9 4.693 15.937 -1.394 1.00 4.95 H new ATOM 0 HG21 ILE A 9 6.123 14.632 1.790 1.00 4.84 H new ATOM 0 HG22 ILE A 9 6.961 13.256 1.033 1.00 4.84 H new ATOM 0 HG23 ILE A 9 7.552 14.914 0.767 1.00 4.84 H new ATOM 0 HD11 ILE A 9 4.169 17.413 0.482 1.00 5.93 H new ATOM 0 HD12 ILE A 9 3.585 15.763 0.804 1.00 5.93 H new ATOM 0 HD13 ILE A 9 5.071 16.349 1.588 1.00 5.93 H new ATOM 127 N LYS A 10 8.211 12.222 -1.521 1.00 3.00 N ATOM 128 CA LYS A 10 8.712 10.865 -1.383 1.00 3.16 C ATOM 129 C LYS A 10 8.774 10.471 0.088 1.00 2.99 C ATOM 130 O LYS A 10 9.848 10.357 0.673 1.00 3.33 O ATOM 131 CB LYS A 10 10.077 10.720 -2.057 1.00 4.04 C ATOM 132 CG LYS A 10 10.014 10.882 -3.576 1.00 4.71 C ATOM 133 CD LYS A 10 11.374 10.680 -4.227 1.00 5.57 C ATOM 134 CE LYS A 10 12.343 11.801 -3.883 1.00 6.49 C ATOM 135 NZ LYS A 10 13.626 11.672 -4.621 1.00 7.12 N ATOM 0 H LYS A 10 8.930 12.922 -1.705 1.00 3.00 H new ATOM 0 HA LYS A 10 8.023 10.186 -1.885 1.00 3.16 H new ATOM 0 HB2 LYS A 10 10.760 11.464 -1.646 1.00 4.04 H new ATOM 0 HB3 LYS A 10 10.491 9.740 -1.819 1.00 4.04 H new ATOM 0 HG2 LYS A 10 9.305 10.164 -3.988 1.00 4.71 H new ATOM 0 HG3 LYS A 10 9.639 11.876 -3.819 1.00 4.71 H new ATOM 0 HD2 LYS A 10 11.793 9.727 -3.904 1.00 5.57 H new ATOM 0 HD3 LYS A 10 11.253 10.624 -5.309 1.00 5.57 H new ATOM 0 HE2 LYS A 10 11.884 12.762 -4.118 1.00 6.49 H new ATOM 0 HE3 LYS A 10 12.539 11.795 -2.811 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 14.258 12.455 -4.358 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 14.077 10.767 -4.378 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 13.443 11.704 -5.644 1.00 7.12 H new ATOM 149 N ALA A 11 7.591 10.310 0.661 1.00 3.02 N ATOM 150 CA ALA A 11 7.423 9.895 2.047 1.00 3.25 C ATOM 151 C ALA A 11 5.959 9.561 2.287 1.00 2.81 C ATOM 152 O ALA A 11 5.131 10.454 2.468 1.00 3.21 O ATOM 153 CB ALA A 11 7.884 10.985 3.001 1.00 4.37 C ATOM 0 H ALA A 11 6.710 10.465 0.172 1.00 3.02 H new ATOM 0 HA ALA A 11 8.036 9.013 2.234 1.00 3.25 H new ATOM 0 HB1 ALA A 11 7.748 10.650 4.029 1.00 4.37 H new ATOM 0 HB2 ALA A 11 8.938 11.200 2.826 1.00 4.37 H new ATOM 0 HB3 ALA A 11 7.297 11.888 2.833 1.00 4.37 H new HETATM 159 N DAL A 12 5.637 8.280 2.260 1.00 2.53 N HETATM 160 CA DAL A 12 4.252 7.852 2.361 1.00 2.50 C HETATM 161 C DAL A 12 3.620 7.789 0.974 1.00 2.71 C HETATM 162 O DAL A 12 2.398 7.842 0.827 1.00 3.27 O HETATM 163 CB DAL A 12 4.165 6.492 3.060 1.00 2.64 C HETATM 0 HB2 DAL A 12 4.587 6.570 4.062 1.00 2.64 H new HETATM 0 HB1 DAL A 12 3.122 6.184 3.129 1.00 2.64 H new HETATM 0 HA DAL A 12 3.701 8.578 2.958 1.00 2.50 H new HETATM 0 H DAL A 12 6.381 7.690 2.632 1.00 2.53 H new ATOM 168 N LYS A 13 4.470 7.686 -0.033 1.00 3.03 N ATOM 169 CA LYS A 13 4.019 7.657 -1.417 1.00 3.96 C ATOM 170 C LYS A 13 4.100 6.233 -1.964 1.00 4.18 C ATOM 171 O LYS A 13 5.125 5.835 -2.522 1.00 4.91 O ATOM 172 CB LYS A 13 4.878 8.596 -2.279 1.00 4.62 C ATOM 173 CG LYS A 13 4.296 8.902 -3.650 1.00 5.29 C ATOM 174 CD LYS A 13 3.418 10.151 -3.634 1.00 5.91 C ATOM 175 CE LYS A 13 2.158 9.978 -2.804 1.00 6.40 C ATOM 176 NZ LYS A 13 1.186 9.056 -3.442 1.00 7.20 N ATOM 0 H LYS A 13 5.481 7.621 0.081 1.00 3.03 H new ATOM 0 HA LYS A 13 2.984 7.996 -1.453 1.00 3.96 H new ATOM 0 HB2 LYS A 13 5.020 9.533 -1.741 1.00 4.62 H new ATOM 0 HB3 LYS A 13 5.864 8.150 -2.408 1.00 4.62 H new ATOM 0 HG2 LYS A 13 5.107 9.038 -4.366 1.00 5.29 H new ATOM 0 HG3 LYS A 13 3.708 8.050 -3.992 1.00 5.29 H new ATOM 0 HD2 LYS A 13 3.994 10.989 -3.240 1.00 5.91 H new ATOM 0 HD3 LYS A 13 3.141 10.407 -4.657 1.00 5.91 H new ATOM 0 HE2 LYS A 13 2.424 9.596 -1.818 1.00 6.40 H new ATOM 0 HE3 LYS A 13 1.688 10.950 -2.653 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 0.309 9.035 -2.883 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 0.975 9.387 -4.405 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 1.592 8.099 -3.486 1.00 7.20 H new ATOM 190 N LYS A 14 3.019 5.474 -1.753 1.00 3.94 N ATOM 191 CA LYS A 14 2.932 4.068 -2.176 1.00 4.48 C ATOM 192 C LYS A 14 3.791 3.172 -1.269 1.00 3.90 C ATOM 193 O LYS A 14 4.801 3.611 -0.724 1.00 3.93 O ATOM 194 CB LYS A 14 3.334 3.895 -3.646 1.00 5.45 C ATOM 195 CG LYS A 14 3.270 2.453 -4.131 1.00 6.19 C ATOM 196 CD LYS A 14 3.782 2.304 -5.549 1.00 7.27 C ATOM 197 CE LYS A 14 3.926 0.837 -5.917 1.00 8.18 C ATOM 198 NZ LYS A 14 4.436 0.649 -7.304 1.00 8.73 N ATOM 0 H LYS A 14 2.179 5.815 -1.285 1.00 3.94 H new ATOM 0 HA LYS A 14 1.891 3.760 -2.080 1.00 4.48 H new ATOM 0 HB2 LYS A 14 2.680 4.508 -4.267 1.00 5.45 H new ATOM 0 HB3 LYS A 14 4.348 4.271 -3.783 1.00 5.45 H new ATOM 0 HG2 LYS A 14 3.858 1.821 -3.466 1.00 6.19 H new ATOM 0 HG3 LYS A 14 2.240 2.099 -4.079 1.00 6.19 H new ATOM 0 HD2 LYS A 14 3.096 2.792 -6.242 1.00 7.27 H new ATOM 0 HD3 LYS A 14 4.745 2.805 -5.648 1.00 7.27 H new ATOM 0 HE2 LYS A 14 4.605 0.353 -5.214 1.00 8.18 H new ATOM 0 HE3 LYS A 14 2.959 0.343 -5.818 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 4.517 -0.367 -7.509 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 3.777 1.087 -7.979 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 5.371 1.096 -7.394 1.00 8.73 H new ATOM 212 N LEU A 15 3.350 1.919 -1.109 1.00 3.89 N ATOM 213 CA LEU A 15 4.040 0.910 -0.302 1.00 3.83 C ATOM 214 C LEU A 15 3.821 1.167 1.175 1.00 3.02 C ATOM 215 O LEU A 15 3.221 0.348 1.865 1.00 3.44 O ATOM 216 CB LEU A 15 5.540 0.842 -0.622 1.00 4.58 C ATOM 217 CG LEU A 15 5.895 0.379 -2.038 1.00 5.64 C ATOM 218 CD1 LEU A 15 7.403 0.411 -2.242 1.00 6.37 C ATOM 219 CD2 LEU A 15 5.351 -1.020 -2.297 1.00 6.32 C ATOM 0 H LEU A 15 2.493 1.574 -1.542 1.00 3.89 H new ATOM 0 HA LEU A 15 3.610 -0.058 -0.558 1.00 3.83 H new ATOM 0 HB2 LEU A 15 5.972 1.830 -0.463 1.00 4.58 H new ATOM 0 HB3 LEU A 15 6.015 0.168 0.091 1.00 4.58 H new ATOM 0 HG LEU A 15 5.433 1.062 -2.751 1.00 5.64 H new ATOM 0 HD11 LEU A 15 7.641 0.079 -3.253 1.00 6.37 H new ATOM 0 HD12 LEU A 15 7.768 1.428 -2.099 1.00 6.37 H new ATOM 0 HD13 LEU A 15 7.882 -0.251 -1.521 1.00 6.37 H new ATOM 0 HD21 LEU A 15 5.614 -1.331 -3.308 1.00 6.32 H new ATOM 0 HD22 LEU A 15 5.783 -1.717 -1.579 1.00 6.32 H new ATOM 0 HD23 LEU A 15 4.266 -1.014 -2.189 1.00 6.32 H new ATOM 231 N CYS A 16 4.271 2.314 1.648 1.00 2.39 N ATOM 232 CA CYS A 16 4.114 2.676 3.048 1.00 2.19 C ATOM 233 C CYS A 16 2.663 3.060 3.322 1.00 2.67 C ATOM 234 O CYS A 16 2.209 4.138 2.938 1.00 3.24 O ATOM 235 CB CYS A 16 5.079 3.813 3.416 1.00 2.35 C ATOM 236 SG CYS A 16 5.103 5.186 2.239 1.00 2.48 S ATOM 0 H CYS A 16 4.750 3.015 1.083 1.00 2.39 H new ATOM 0 HA CYS A 16 4.362 1.819 3.675 1.00 2.19 H new ATOM 0 HB2 CYS A 16 4.808 4.198 4.399 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.086 3.405 3.500 1.00 2.35 H new ATOM 241 N ARG A 17 1.926 2.143 3.955 1.00 3.07 N ATOM 242 CA ARG A 17 0.491 2.314 4.190 1.00 3.96 C ATOM 243 C ARG A 17 -0.250 2.419 2.858 1.00 4.14 C ATOM 244 O ARG A 17 -1.363 2.943 2.773 1.00 4.92 O ATOM 245 CB ARG A 17 0.230 3.538 5.073 1.00 4.72 C ATOM 246 CG ARG A 17 0.797 3.387 6.477 1.00 4.91 C ATOM 247 CD ARG A 17 0.491 4.596 7.351 1.00 5.64 C ATOM 248 NE ARG A 17 -0.949 4.793 7.533 1.00 6.08 N ATOM 249 CZ ARG A 17 -1.587 4.593 8.690 1.00 6.71 C ATOM 250 NH1 ARG A 17 -0.930 4.123 9.748 1.00 6.95 N ATOM 251 NH2 ARG A 17 -2.883 4.849 8.791 1.00 7.35 N ATOM 0 H ARG A 17 2.305 1.267 4.316 1.00 3.07 H new ATOM 0 HA ARG A 17 0.113 1.440 4.720 1.00 3.96 H new ATOM 0 HB2 ARG A 17 0.667 4.419 4.603 1.00 4.72 H new ATOM 0 HB3 ARG A 17 -0.844 3.711 5.137 1.00 4.72 H new ATOM 0 HG2 ARG A 17 0.383 2.491 6.940 1.00 4.91 H new ATOM 0 HG3 ARG A 17 1.876 3.246 6.419 1.00 4.91 H new ATOM 0 HD2 ARG A 17 0.965 4.469 8.324 1.00 5.64 H new ATOM 0 HD3 ARG A 17 0.925 5.488 6.900 1.00 5.64 H new ATOM 0 HE ARG A 17 -1.497 5.101 6.730 1.00 6.08 H new ATOM 0 HH11 ARG A 17 0.066 3.914 9.678 1.00 6.95 H new ATOM 0 HH12 ARG A 17 -1.422 3.972 10.629 1.00 6.95 H new ATOM 0 HH21 ARG A 17 -3.398 5.200 7.984 1.00 7.35 H new ATOM 0 HH22 ARG A 17 -3.366 4.695 9.676 1.00 7.35 H new ATOM 265 N GLY A 18 0.390 1.887 1.825 1.00 3.74 N ATOM 266 CA GLY A 18 -0.184 1.856 0.502 1.00 4.13 C ATOM 267 C GLY A 18 0.209 0.584 -0.207 1.00 3.47 C ATOM 268 O GLY A 18 0.670 0.609 -1.346 1.00 3.77 O ATOM 0 H GLY A 18 1.318 1.468 1.888 1.00 3.74 H new ATOM 0 HA2 GLY A 18 -1.270 1.924 0.567 1.00 4.13 H new ATOM 0 HA3 GLY A 18 0.156 2.720 -0.070 1.00 4.13 H new ATOM 272 N PHE A 19 0.061 -0.529 0.486 1.00 2.98 N ATOM 273 CA PHE A 19 0.412 -1.835 -0.037 1.00 2.82 C ATOM 274 C PHE A 19 -0.868 -2.595 -0.378 1.00 2.44 C ATOM 275 O PHE A 19 -1.961 -2.037 -0.287 1.00 2.82 O ATOM 276 CB PHE A 19 1.262 -2.599 0.978 1.00 3.43 C ATOM 277 CG PHE A 19 2.009 -3.778 0.416 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.602 -3.702 -0.830 1.00 4.57 C ATOM 279 CD2 PHE A 19 2.136 -4.949 1.143 1.00 4.44 C ATOM 280 CE1 PHE A 19 3.292 -4.779 -1.350 1.00 5.44 C ATOM 281 CE2 PHE A 19 2.826 -6.031 0.628 1.00 5.34 C ATOM 282 CZ PHE A 19 3.410 -5.941 -0.613 1.00 5.79 C ATOM 0 H PHE A 19 -0.309 -0.552 1.436 1.00 2.98 H new ATOM 0 HA PHE A 19 1.006 -1.725 -0.945 1.00 2.82 H new ATOM 0 HB2 PHE A 19 1.980 -1.909 1.421 1.00 3.43 H new ATOM 0 HB3 PHE A 19 0.615 -2.947 1.784 1.00 3.43 H new ATOM 0 HD1 PHE A 19 2.525 -2.790 -1.403 1.00 4.57 H new ATOM 0 HD2 PHE A 19 1.691 -5.018 2.124 1.00 4.44 H new ATOM 0 HE1 PHE A 19 3.739 -4.713 -2.331 1.00 5.44 H new ATOM 0 HE2 PHE A 19 2.906 -6.944 1.199 1.00 5.34 H new ATOM 0 HZ PHE A 19 3.961 -6.779 -1.012 1.00 5.79 H new HETATM 292 N DBB A 20 -0.725 -3.859 -0.749 1.00 2.27 N HETATM 293 CA DBB A 20 -1.843 -4.687 -1.216 1.00 2.37 C HETATM 294 C DBB A 20 -2.777 -5.120 -0.070 1.00 2.35 C HETATM 295 O DBB A 20 -3.363 -6.205 -0.127 1.00 2.88 O HETATM 296 CB DBB A 20 -2.647 -3.967 -2.314 1.00 2.76 C HETATM 297 CG DBB A 20 -1.866 -4.071 -3.619 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.891 -3.599 -3.498 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.732 -5.121 -3.880 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.416 -3.567 -4.414 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.804 -2.922 -2.047 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.402 -5.591 -1.636 1.00 2.37 H new ATOM 304 N LEU A 21 -2.911 -4.296 0.959 1.00 2.48 N ATOM 305 CA LEU A 21 -3.805 -4.610 2.053 1.00 3.21 C ATOM 306 C LEU A 21 -5.147 -3.908 1.864 1.00 3.29 C ATOM 307 O LEU A 21 -5.238 -2.681 1.898 1.00 3.73 O ATOM 308 CB LEU A 21 -3.189 -4.241 3.419 1.00 4.09 C ATOM 309 CG LEU A 21 -3.000 -2.744 3.715 1.00 5.07 C ATOM 310 CD1 LEU A 21 -2.857 -2.517 5.211 1.00 5.72 C ATOM 311 CD2 LEU A 21 -1.777 -2.196 2.999 1.00 5.81 C ATOM 0 H LEU A 21 -2.413 -3.411 1.055 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.967 -5.688 2.047 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -3.819 -4.665 4.201 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.216 -4.727 3.495 1.00 4.09 H new ATOM 0 HG LEU A 21 -3.882 -2.217 3.351 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -2.724 -1.453 5.406 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -3.754 -2.870 5.720 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -1.991 -3.065 5.581 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -1.667 -1.136 3.226 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -0.889 -2.732 3.333 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -1.896 -2.326 1.923 1.00 5.81 H new HETATM 323 N DBB A 22 -6.178 -4.698 1.606 1.00 3.32 N HETATM 324 CA DBB A 22 -7.521 -4.176 1.396 1.00 3.70 C HETATM 325 C DBB A 22 -7.600 -3.381 0.092 1.00 3.47 C HETATM 326 O DBB A 22 -8.449 -2.503 -0.067 1.00 4.09 O HETATM 327 CB DBB A 22 -8.552 -5.317 1.349 1.00 4.22 C HETATM 328 CG DBB A 22 -8.565 -6.012 2.707 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.574 -6.414 2.920 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.839 -5.294 3.480 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -9.291 -6.825 2.693 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.296 -6.027 0.562 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.749 -3.518 2.234 1.00 3.70 H new ATOM 335 N CYS A 23 -6.698 -3.683 -0.832 1.00 3.04 N ATOM 336 CA CYS A 23 -6.722 -3.074 -2.145 1.00 3.51 C ATOM 337 C CYS A 23 -7.628 -3.872 -3.070 1.00 4.08 C ATOM 338 O CYS A 23 -8.404 -3.311 -3.843 1.00 4.80 O ATOM 339 CB CYS A 23 -5.304 -3.006 -2.716 1.00 3.47 C ATOM 340 SG CYS A 23 -4.368 -4.532 -2.490 1.00 3.21 S ATOM 0 H CYS A 23 -5.939 -4.350 -0.691 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.113 -2.060 -2.061 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.359 -2.776 -3.780 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.767 -2.185 -2.240 1.00 3.47 H new ATOM 345 N GLY A 24 -7.533 -5.188 -2.972 1.00 4.12 N ATOM 346 CA GLY A 24 -8.383 -6.056 -3.755 1.00 5.01 C ATOM 347 C GLY A 24 -9.567 -6.565 -2.953 1.00 5.20 C ATOM 348 O GLY A 24 -9.909 -7.746 -3.022 1.00 5.95 O ATOM 0 H GLY A 24 -6.877 -5.673 -2.359 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.743 -5.517 -4.631 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.800 -6.902 -4.119 1.00 5.01 H new ATOM 352 N CYS A 25 -10.185 -5.677 -2.196 1.00 4.80 N ATOM 353 CA CYS A 25 -11.349 -6.029 -1.390 1.00 5.27 C ATOM 354 C CYS A 25 -12.406 -4.938 -1.502 1.00 5.75 C ATOM 355 O CYS A 25 -12.166 -3.907 -2.137 1.00 5.70 O ATOM 356 CB CYS A 25 -10.949 -6.238 0.068 1.00 5.09 C ATOM 357 SG CYS A 25 -10.214 -4.786 0.839 1.00 4.54 S ATOM 0 H CYS A 25 -9.901 -4.700 -2.120 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.766 -6.964 -1.765 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.830 -6.533 0.638 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.241 -7.065 0.125 1.00 5.09 H new ATOM 362 N HIS A 26 -13.566 -5.173 -0.891 1.00 6.47 N ATOM 363 CA HIS A 26 -14.672 -4.220 -0.907 1.00 7.10 C ATOM 364 C HIS A 26 -15.225 -4.058 -2.313 1.00 7.73 C ATOM 365 O HIS A 26 -14.735 -3.251 -3.112 1.00 8.28 O ATOM 366 CB HIS A 26 -14.238 -2.868 -0.332 1.00 7.46 C ATOM 367 CG HIS A 26 -15.330 -1.842 -0.299 1.00 7.74 C ATOM 368 ND1 HIS A 26 -15.368 -0.755 -1.147 1.00 8.20 N ATOM 369 CD2 HIS A 26 -16.421 -1.734 0.487 1.00 7.97 C ATOM 370 CE1 HIS A 26 -16.436 -0.028 -0.877 1.00 8.66 C ATOM 371 NE2 HIS A 26 -17.092 -0.602 0.101 1.00 8.54 N ATOM 0 H HIS A 26 -13.764 -6.028 -0.372 1.00 6.47 H new ATOM 0 HA HIS A 26 -15.467 -4.615 -0.274 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.864 -3.018 0.681 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -13.408 -2.482 -0.924 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -16.712 -2.413 1.275 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -16.721 0.886 -1.378 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -17.962 -0.262 0.510 1.00 8.54 H new ATOM 380 N PHE A 27 -16.251 -4.832 -2.623 1.00 7.89 N ATOM 381 CA PHE A 27 -16.843 -4.811 -3.948 1.00 8.71 C ATOM 382 C PHE A 27 -18.042 -3.869 -3.977 1.00 9.22 C ATOM 383 O PHE A 27 -18.690 -3.638 -2.960 1.00 9.22 O ATOM 384 CB PHE A 27 -17.260 -6.223 -4.380 1.00 8.94 C ATOM 385 CG PHE A 27 -18.255 -6.888 -3.459 1.00 9.29 C ATOM 386 CD1 PHE A 27 -17.826 -7.592 -2.342 1.00 9.62 C ATOM 387 CD2 PHE A 27 -19.616 -6.807 -3.709 1.00 9.55 C ATOM 388 CE1 PHE A 27 -18.733 -8.205 -1.503 1.00 10.22 C ATOM 389 CE2 PHE A 27 -20.527 -7.419 -2.876 1.00 10.15 C ATOM 390 CZ PHE A 27 -20.086 -8.117 -1.768 1.00 10.49 C ATOM 0 H PHE A 27 -16.691 -5.484 -1.973 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.095 -4.446 -4.652 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -17.688 -6.172 -5.381 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -16.369 -6.848 -4.445 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -16.770 -7.660 -2.128 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -19.967 -6.256 -4.569 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -18.386 -8.753 -0.640 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -21.584 -7.353 -3.089 1.00 10.15 H new ATOM 0 HZ PHE A 27 -20.798 -8.593 -1.110 1.00 10.49 H new HETATM 400 N DBU A 28 -18.315 -3.316 -5.153 1.00 9.89 N HETATM 401 CA DBU A 28 -19.416 -2.510 -5.286 1.00 10.57 C HETATM 402 CB DBU A 28 -19.275 -1.173 -5.345 1.00 10.98 C HETATM 403 CG DBU A 28 -17.902 -0.579 -5.263 1.00 10.75 C HETATM 404 C DBU A 28 -20.806 -3.124 -5.383 1.00 11.11 C HETATM 405 O DBU A 28 -21.759 -2.636 -4.773 1.00 11.49 O HETATM 0 HG3 DBU A 28 -17.440 -0.859 -4.316 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -17.294 -0.952 -6.087 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -17.971 0.507 -5.326 1.00 10.75 H new HETATM 0 HB DBU A 28 -20.149 -0.530 -5.451 1.00 10.98 H new ATOM 411 N GLY A 29 -20.904 -4.213 -6.131 1.00 11.33 N ATOM 412 CA GLY A 29 -22.174 -4.875 -6.318 1.00 12.06 C ATOM 413 C GLY A 29 -22.541 -4.955 -7.777 1.00 12.60 C ATOM 414 O GLY A 29 -21.782 -5.505 -8.583 1.00 12.81 O ATOM 0 H GLY A 29 -20.120 -4.651 -6.614 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -22.128 -5.879 -5.897 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -22.950 -4.337 -5.775 1.00 12.06 H new ATOM 418 N LYS A 30 -23.688 -4.408 -8.136 1.00 13.01 N ATOM 419 CA LYS A 30 -24.126 -4.388 -9.517 1.00 13.70 C ATOM 420 C LYS A 30 -24.540 -2.974 -9.926 1.00 14.21 C ATOM 421 O LYS A 30 -24.950 -2.731 -11.064 1.00 14.40 O ATOM 422 CB LYS A 30 -25.288 -5.368 -9.712 1.00 14.03 C ATOM 423 CG LYS A 30 -25.732 -5.542 -11.155 1.00 14.67 C ATOM 424 CD LYS A 30 -24.652 -6.197 -12.002 1.00 14.85 C ATOM 425 CE LYS A 30 -25.029 -6.206 -13.478 1.00 15.39 C ATOM 426 NZ LYS A 30 -26.356 -6.830 -13.713 1.00 15.72 N ATOM 0 H LYS A 30 -24.337 -3.969 -7.483 1.00 13.01 H new ATOM 0 HA LYS A 30 -23.297 -4.698 -10.154 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -24.997 -6.341 -9.315 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -26.138 -5.025 -9.123 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -26.637 -6.149 -11.186 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -25.986 -4.570 -11.577 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -23.711 -5.664 -11.869 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -24.490 -7.219 -11.660 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -25.038 -5.183 -13.855 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -24.270 -6.747 -14.042 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -26.498 -6.969 -14.734 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -26.398 -7.750 -13.229 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -27.102 -6.209 -13.341 1.00 15.72 H new ATOM 440 N LYS A 31 -24.407 -2.030 -9.001 1.00 14.58 N ATOM 441 CA LYS A 31 -24.873 -0.674 -9.229 1.00 15.24 C ATOM 442 C LYS A 31 -23.956 0.316 -8.539 1.00 15.53 C ATOM 443 O LYS A 31 -23.588 1.331 -9.161 1.00 15.77 O ATOM 444 CB LYS A 31 -26.305 -0.511 -8.720 1.00 15.70 C ATOM 445 CG LYS A 31 -26.964 0.792 -9.136 1.00 16.08 C ATOM 446 CD LYS A 31 -27.080 0.885 -10.637 1.00 16.54 C ATOM 447 CE LYS A 31 -27.755 2.176 -11.062 1.00 17.12 C ATOM 448 NZ LYS A 31 -27.957 2.229 -12.535 1.00 17.62 N ATOM 449 OXT LYS A 31 -23.592 0.062 -7.369 1.00 15.66 O ATOM 0 H LYS A 31 -23.980 -2.182 -8.087 1.00 14.58 H new ATOM 0 HA LYS A 31 -24.861 -0.477 -10.301 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -26.906 -1.343 -9.086 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -26.302 -0.574 -7.632 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -27.954 0.862 -8.686 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -26.383 1.634 -8.760 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -26.088 0.827 -11.084 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -27.649 0.035 -11.013 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -28.718 2.267 -10.559 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -27.149 3.025 -10.746 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -28.420 3.124 -12.790 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -27.036 2.167 -13.014 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -28.556 1.432 -12.832 1.00 17.62 H new TER 463 LYS A 31