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 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 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 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+ -169:sc=-0.00545 (180deg=-0.127) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= -0.0178 (180deg=-0.203) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -0.974 -9.516 -26.838 1.00 10.75 C HETATM 2 O 2OP A 1 -1.785 -9.574 -27.762 1.00 10.89 O HETATM 3 CB 2OP A 1 -0.726 -11.511 -25.341 1.00 11.39 C HETATM 4 OHN 2OP A 1 1.195 -10.254 -26.095 1.00 11.41 O HETATM 5 CA 2OP A 1 -0.106 -10.713 -26.477 1.00 11.16 C HETATM 0 HHN 2OP A 1 1.757 -11.022 -25.860 1.00 11.41 H new HETATM 0 HB3 2OP A 1 -0.827 -10.874 -24.462 1.00 11.39 H new HETATM 0 HB2 2OP A 1 -1.709 -11.871 -25.643 1.00 11.39 H new HETATM 0 HB1 2OP A 1 -0.087 -12.361 -25.102 1.00 11.39 H new HETATM 0 HA 2OP A 1 -0.028 -11.365 -27.347 1.00 11.16 H new ATOM 11 N ALA A 2 -0.783 -8.423 -26.106 1.00 10.47 N ATOM 12 CA ALA A 2 -1.567 -7.214 -26.328 1.00 10.32 C ATOM 13 C ALA A 2 -0.664 -6.001 -26.517 1.00 9.54 C ATOM 14 O ALA A 2 -1.141 -4.865 -26.612 1.00 9.39 O ATOM 15 CB ALA A 2 -2.520 -6.986 -25.163 1.00 10.73 C ATOM 0 H ALA A 2 -0.095 -8.350 -25.357 1.00 10.47 H new ATOM 0 HA ALA A 2 -2.147 -7.348 -27.241 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -3.100 -6.080 -25.340 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -3.195 -7.837 -25.073 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -1.948 -6.877 -24.241 1.00 10.73 H new HETATM 21 N DHA A 3 0.635 -6.246 -26.595 1.00 9.30 N HETATM 22 CA DHA A 3 1.508 -5.211 -26.786 1.00 8.83 C HETATM 23 CB DHA A 3 1.955 -4.942 -28.020 1.00 9.43 C HETATM 24 C DHA A 3 1.981 -4.366 -25.613 1.00 7.89 C HETATM 25 O DHA A 3 1.430 -3.297 -25.347 1.00 7.61 O HETATM 0 HB2 DHA A 3 2.651 -4.119 -28.180 1.00 9.43 H new HETATM 0 HB1 DHA A 3 1.623 -5.547 -28.864 1.00 9.43 H new ATOM 29 N ILE A 4 3.003 -4.860 -24.921 1.00 7.68 N ATOM 30 CA ILE A 4 3.571 -4.177 -23.761 1.00 7.07 C ATOM 31 C ILE A 4 2.488 -3.980 -22.697 1.00 6.34 C ATOM 32 O ILE A 4 2.415 -2.948 -22.025 1.00 6.50 O ATOM 33 CB ILE A 4 4.203 -2.812 -24.153 1.00 7.70 C ATOM 34 CG1 ILE A 4 5.067 -2.958 -25.413 1.00 8.23 C ATOM 35 CG2 ILE A 4 5.053 -2.257 -23.018 1.00 8.17 C ATOM 36 CD1 ILE A 4 6.226 -3.923 -25.263 1.00 9.02 C ATOM 0 H ILE A 4 3.461 -5.743 -25.147 1.00 7.68 H new ATOM 0 HA ILE A 4 4.368 -4.800 -23.355 1.00 7.07 H new ATOM 0 HB ILE A 4 3.388 -2.117 -24.354 1.00 7.70 H new ATOM 0 HG12 ILE A 4 4.435 -3.291 -26.236 1.00 8.23 H new ATOM 0 HG13 ILE A 4 5.458 -1.978 -25.688 1.00 8.23 H new ATOM 0 HG21 ILE A 4 5.483 -1.302 -23.319 1.00 8.17 H new ATOM 0 HG22 ILE A 4 4.431 -2.113 -22.135 1.00 8.17 H new ATOM 0 HG23 ILE A 4 5.854 -2.959 -22.787 1.00 8.17 H new ATOM 0 HD11 ILE A 4 6.785 -3.968 -26.197 1.00 9.02 H new ATOM 0 HD12 ILE A 4 6.883 -3.581 -24.463 1.00 9.02 H new ATOM 0 HD13 ILE A 4 5.845 -4.915 -25.020 1.00 9.02 H new ATOM 48 N VAL A 5 1.640 -4.991 -22.543 1.00 5.86 N ATOM 49 CA VAL A 5 0.557 -4.931 -21.570 1.00 5.39 C ATOM 50 C VAL A 5 1.088 -5.215 -20.158 1.00 4.84 C ATOM 51 O VAL A 5 0.870 -6.273 -19.566 1.00 5.05 O ATOM 52 CB VAL A 5 -0.611 -5.881 -21.954 1.00 5.80 C ATOM 53 CG1 VAL A 5 -0.146 -7.325 -22.071 1.00 6.13 C ATOM 54 CG2 VAL A 5 -1.766 -5.758 -20.972 1.00 6.12 C ATOM 0 H VAL A 5 1.682 -5.859 -23.078 1.00 5.86 H new ATOM 0 HA VAL A 5 0.150 -3.920 -21.576 1.00 5.39 H new ATOM 0 HB VAL A 5 -0.970 -5.572 -22.936 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -0.991 -7.959 -22.341 1.00 6.13 H new ATOM 0 HG12 VAL A 5 0.623 -7.398 -22.840 1.00 6.13 H new ATOM 0 HG13 VAL A 5 0.264 -7.654 -21.116 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -2.568 -6.435 -21.267 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -1.422 -6.018 -19.971 1.00 6.12 H new ATOM 0 HG23 VAL A 5 -2.137 -4.733 -20.973 1.00 6.12 H new ATOM 64 N LYS A 6 1.830 -4.250 -19.639 1.00 4.59 N ATOM 65 CA LYS A 6 2.421 -4.354 -18.316 1.00 4.51 C ATOM 66 C LYS A 6 1.639 -3.509 -17.314 1.00 4.14 C ATOM 67 O LYS A 6 2.103 -3.243 -16.208 1.00 4.24 O ATOM 68 CB LYS A 6 3.884 -3.901 -18.358 1.00 4.97 C ATOM 69 CG LYS A 6 4.065 -2.504 -18.929 1.00 5.35 C ATOM 70 CD LYS A 6 5.525 -2.091 -18.937 1.00 5.83 C ATOM 71 CE LYS A 6 5.706 -0.719 -19.561 1.00 6.35 C ATOM 72 NZ LYS A 6 7.118 -0.263 -19.502 1.00 7.12 N ATOM 0 H LYS A 6 2.039 -3.376 -20.121 1.00 4.59 H new ATOM 0 HA LYS A 6 2.381 -5.396 -17.997 1.00 4.51 H new ATOM 0 HB2 LYS A 6 4.295 -3.929 -17.349 1.00 4.97 H new ATOM 0 HB3 LYS A 6 4.459 -4.608 -18.956 1.00 4.97 H new ATOM 0 HG2 LYS A 6 3.671 -2.471 -19.945 1.00 5.35 H new ATOM 0 HG3 LYS A 6 3.488 -1.791 -18.340 1.00 5.35 H new ATOM 0 HD2 LYS A 6 5.908 -2.082 -17.917 1.00 5.83 H new ATOM 0 HD3 LYS A 6 6.110 -2.825 -19.491 1.00 5.83 H new ATOM 0 HE2 LYS A 6 5.377 -0.747 -20.600 1.00 6.35 H new ATOM 0 HE3 LYS A 6 5.071 0.001 -19.045 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 7.198 0.678 -19.939 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 7.425 -0.211 -18.510 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 7.722 -0.936 -20.016 1.00 7.12 H new HETATM 86 N DBU A 7 0.445 -3.091 -17.721 1.00 4.16 N HETATM 87 CA DBU A 7 -0.329 -2.326 -16.893 1.00 4.09 C HETATM 88 CB DBU A 7 -0.737 -1.111 -17.294 1.00 4.81 C HETATM 89 CG DBU A 7 -0.329 -0.620 -18.651 1.00 5.68 C HETATM 90 C DBU A 7 -0.740 -2.843 -15.527 1.00 3.54 C HETATM 91 O DBU A 7 -0.568 -2.167 -14.512 1.00 3.86 O HETATM 0 HG3 DBU A 7 0.759 -0.577 -18.711 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -0.707 -1.301 -19.413 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -0.741 0.375 -18.817 1.00 5.68 H new HETATM 0 HB DBU A 7 -1.355 -0.492 -16.644 1.00 4.81 H new HETATM 97 N DBU A 8 -1.264 -4.061 -15.505 1.00 3.20 N HETATM 98 CA DBU A 8 -1.658 -4.609 -14.323 1.00 3.28 C HETATM 99 CB DBU A 8 -2.957 -4.619 -13.984 1.00 4.07 C HETATM 100 CG DBU A 8 -3.962 -4.024 -14.917 1.00 4.67 C HETATM 101 C DBU A 8 -0.632 -5.212 -13.380 1.00 3.03 C HETATM 102 O DBU A 8 -0.853 -6.279 -12.794 1.00 3.43 O HETATM 0 HG3 DBU A 8 -3.733 -2.970 -15.075 1.00 4.67 H new HETATM 0 HG2 DBU A 8 -3.928 -4.550 -15.871 1.00 4.67 H new HETATM 0 HG1 DBU A 8 -4.959 -4.118 -14.486 1.00 4.67 H new HETATM 0 HB DBU A 8 -3.276 -5.057 -13.038 1.00 4.07 H new ATOM 108 N ILE A 9 0.499 -4.533 -13.231 1.00 2.97 N ATOM 109 CA ILE A 9 1.550 -4.998 -12.351 1.00 3.26 C ATOM 110 C ILE A 9 1.204 -4.670 -10.891 1.00 2.87 C ATOM 111 O ILE A 9 1.746 -3.747 -10.275 1.00 3.04 O ATOM 112 CB ILE A 9 2.941 -4.431 -12.759 1.00 4.20 C ATOM 113 CG1 ILE A 9 4.028 -4.926 -11.801 1.00 4.95 C ATOM 114 CG2 ILE A 9 2.936 -2.909 -12.826 1.00 4.84 C ATOM 115 CD1 ILE A 9 4.269 -6.421 -11.879 1.00 5.93 C ATOM 0 H ILE A 9 0.707 -3.658 -13.712 1.00 2.97 H new ATOM 0 HA ILE A 9 1.620 -6.081 -12.448 1.00 3.26 H new ATOM 0 HB ILE A 9 3.163 -4.801 -13.760 1.00 4.20 H new ATOM 0 HG12 ILE A 9 4.959 -4.404 -12.020 1.00 4.95 H new ATOM 0 HG13 ILE A 9 3.748 -4.664 -10.781 1.00 4.95 H new ATOM 0 HG21 ILE A 9 3.926 -2.554 -13.114 1.00 4.84 H new ATOM 0 HG22 ILE A 9 2.204 -2.580 -13.563 1.00 4.84 H new ATOM 0 HG23 ILE A 9 2.675 -2.503 -11.849 1.00 4.84 H new ATOM 0 HD11 ILE A 9 5.051 -6.701 -11.173 1.00 5.93 H new ATOM 0 HD12 ILE A 9 3.350 -6.951 -11.630 1.00 5.93 H new ATOM 0 HD13 ILE A 9 4.579 -6.687 -12.889 1.00 5.93 H new ATOM 127 N LYS A 10 0.234 -5.405 -10.369 1.00 3.00 N ATOM 128 CA LYS A 10 -0.154 -5.306 -8.978 1.00 3.16 C ATOM 129 C LYS A 10 0.225 -6.590 -8.261 1.00 2.99 C ATOM 130 O LYS A 10 -0.525 -7.568 -8.275 1.00 3.33 O ATOM 131 CB LYS A 10 -1.659 -5.048 -8.842 1.00 4.04 C ATOM 132 CG LYS A 10 -2.120 -3.715 -9.419 1.00 4.71 C ATOM 133 CD LYS A 10 -1.547 -2.536 -8.641 1.00 5.57 C ATOM 134 CE LYS A 10 -1.990 -1.214 -9.252 1.00 6.49 C ATOM 135 NZ LYS A 10 -1.415 -0.048 -8.530 1.00 7.12 N ATOM 0 H LYS A 10 -0.305 -6.087 -10.903 1.00 3.00 H new ATOM 0 HA LYS A 10 0.370 -4.464 -8.526 1.00 3.16 H new ATOM 0 HB2 LYS A 10 -2.200 -5.853 -9.339 1.00 4.04 H new ATOM 0 HB3 LYS A 10 -1.929 -5.087 -7.787 1.00 4.04 H new ATOM 0 HG2 LYS A 10 -1.815 -3.645 -10.463 1.00 4.71 H new ATOM 0 HG3 LYS A 10 -3.209 -3.668 -9.402 1.00 4.71 H new ATOM 0 HD2 LYS A 10 -1.873 -2.588 -7.602 1.00 5.57 H new ATOM 0 HD3 LYS A 10 -0.458 -2.593 -8.637 1.00 5.57 H new ATOM 0 HE2 LYS A 10 -1.687 -1.178 -10.298 1.00 6.49 H new ATOM 0 HE3 LYS A 10 -3.078 -1.152 -9.233 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 -1.741 0.832 -8.977 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 -1.725 -0.067 -7.537 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 -0.377 -0.093 -8.570 1.00 7.12 H new ATOM 149 N ALA A 11 1.420 -6.602 -7.698 1.00 3.02 N ATOM 150 CA ALA A 11 1.912 -7.760 -6.975 1.00 3.25 C ATOM 151 C ALA A 11 1.429 -7.720 -5.529 1.00 2.81 C ATOM 152 O ALA A 11 0.666 -6.835 -5.152 1.00 3.21 O ATOM 153 CB ALA A 11 3.434 -7.814 -7.035 1.00 4.37 C ATOM 0 H ALA A 11 2.071 -5.817 -7.728 1.00 3.02 H new ATOM 0 HA ALA A 11 1.520 -8.662 -7.445 1.00 3.25 H new ATOM 0 HB1 ALA A 11 3.789 -8.688 -6.488 1.00 4.37 H new ATOM 0 HB2 ALA A 11 3.755 -7.881 -8.074 1.00 4.37 H new ATOM 0 HB3 ALA A 11 3.848 -6.912 -6.585 1.00 4.37 H new HETATM 159 N DAL A 12 1.854 -8.684 -4.744 1.00 2.53 N HETATM 160 CA DAL A 12 1.481 -8.721 -3.348 1.00 2.50 C HETATM 161 C DAL A 12 0.176 -9.487 -3.181 1.00 2.71 C HETATM 162 O DAL A 12 0.176 -10.688 -2.911 1.00 3.27 O HETATM 163 CB DAL A 12 2.602 -9.331 -2.499 1.00 2.64 C HETATM 0 HB3 DAL A 12 2.801 -10.348 -2.836 1.00 2.64 H new HETATM 0 HB2 DAL A 12 3.506 -8.731 -2.604 1.00 2.64 H new HETATM 0 HA DAL A 12 1.327 -7.701 -2.996 1.00 2.50 H new HETATM 0 H DAL A 12 2.764 -9.039 -5.038 1.00 2.53 H new ATOM 168 N LYS A 13 -0.927 -8.783 -3.433 1.00 3.03 N ATOM 169 CA LYS A 13 -2.280 -9.345 -3.381 1.00 3.96 C ATOM 170 C LYS A 13 -2.575 -10.022 -2.048 1.00 4.18 C ATOM 171 O LYS A 13 -3.044 -9.381 -1.102 1.00 4.91 O ATOM 172 CB LYS A 13 -2.491 -10.331 -4.537 1.00 4.62 C ATOM 173 CG LYS A 13 -2.424 -9.687 -5.913 1.00 5.29 C ATOM 174 CD LYS A 13 -2.581 -10.725 -7.013 1.00 5.91 C ATOM 175 CE LYS A 13 -2.543 -10.101 -8.398 1.00 6.40 C ATOM 176 NZ LYS A 13 -3.698 -9.196 -8.630 1.00 7.20 N ATOM 0 H LYS A 13 -0.908 -7.794 -3.682 1.00 3.03 H new ATOM 0 HA LYS A 13 -2.979 -8.514 -3.482 1.00 3.96 H new ATOM 0 HB2 LYS A 13 -1.736 -11.115 -4.476 1.00 4.62 H new ATOM 0 HB3 LYS A 13 -3.461 -10.813 -4.419 1.00 4.62 H new ATOM 0 HG2 LYS A 13 -3.208 -8.935 -6.004 1.00 5.29 H new ATOM 0 HG3 LYS A 13 -1.471 -9.170 -6.030 1.00 5.29 H new ATOM 0 HD2 LYS A 13 -1.786 -11.466 -6.928 1.00 5.91 H new ATOM 0 HD3 LYS A 13 -3.525 -11.254 -6.880 1.00 5.91 H new ATOM 0 HE2 LYS A 13 -1.615 -9.543 -8.519 1.00 6.40 H new ATOM 0 HE3 LYS A 13 -2.542 -10.889 -9.151 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 -3.740 -8.938 -9.637 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 -4.578 -9.680 -8.359 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 -3.586 -8.336 -8.057 1.00 7.20 H new ATOM 190 N LYS A 14 -2.297 -11.314 -1.971 1.00 3.94 N ATOM 191 CA LYS A 14 -2.532 -12.081 -0.758 1.00 4.48 C ATOM 192 C LYS A 14 -1.334 -12.972 -0.464 1.00 3.90 C ATOM 193 O LYS A 14 -1.396 -13.855 0.392 1.00 3.93 O ATOM 194 CB LYS A 14 -3.798 -12.931 -0.903 1.00 5.45 C ATOM 195 CG LYS A 14 -3.732 -13.980 -2.006 1.00 6.19 C ATOM 196 CD LYS A 14 -4.936 -14.910 -1.960 1.00 7.27 C ATOM 197 CE LYS A 14 -4.828 -16.041 -2.969 1.00 8.18 C ATOM 198 NZ LYS A 14 -4.979 -15.566 -4.371 1.00 8.73 N ATOM 0 H LYS A 14 -1.905 -11.857 -2.741 1.00 3.94 H new ATOM 0 HA LYS A 14 -2.670 -11.389 0.073 1.00 4.48 H new ATOM 0 HB2 LYS A 14 -3.995 -13.431 0.045 1.00 5.45 H new ATOM 0 HB3 LYS A 14 -4.643 -12.271 -1.097 1.00 5.45 H new ATOM 0 HG2 LYS A 14 -3.688 -13.487 -2.977 1.00 6.19 H new ATOM 0 HG3 LYS A 14 -2.816 -14.562 -1.902 1.00 6.19 H new ATOM 0 HD2 LYS A 14 -5.032 -15.328 -0.958 1.00 7.27 H new ATOM 0 HD3 LYS A 14 -5.843 -14.337 -2.155 1.00 7.27 H new ATOM 0 HE2 LYS A 14 -3.862 -16.533 -2.857 1.00 8.18 H new ATOM 0 HE3 LYS A 14 -5.593 -16.788 -2.757 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 -4.898 -16.373 -5.022 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 -5.911 -15.119 -4.488 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 -4.234 -14.873 -4.585 1.00 8.73 H new ATOM 212 N LEU A 15 -0.242 -12.730 -1.169 1.00 3.89 N ATOM 213 CA LEU A 15 0.954 -13.551 -1.039 1.00 3.83 C ATOM 214 C LEU A 15 1.944 -12.919 -0.069 1.00 3.02 C ATOM 215 O LEU A 15 2.825 -13.592 0.455 1.00 3.44 O ATOM 216 CB LEU A 15 1.622 -13.739 -2.397 1.00 4.58 C ATOM 217 CG LEU A 15 0.745 -14.387 -3.469 1.00 5.64 C ATOM 218 CD1 LEU A 15 1.494 -14.460 -4.790 1.00 6.37 C ATOM 219 CD2 LEU A 15 0.304 -15.776 -3.034 1.00 6.32 C ATOM 0 H LEU A 15 -0.157 -11.968 -1.841 1.00 3.89 H new ATOM 0 HA LEU A 15 0.651 -14.523 -0.649 1.00 3.83 H new ATOM 0 HB2 LEU A 15 1.952 -12.766 -2.760 1.00 4.58 H new ATOM 0 HB3 LEU A 15 2.515 -14.349 -2.263 1.00 4.58 H new ATOM 0 HG LEU A 15 -0.144 -13.771 -3.604 1.00 5.64 H new ATOM 0 HD11 LEU A 15 0.858 -14.923 -5.544 1.00 6.37 H new ATOM 0 HD12 LEU A 15 1.764 -13.454 -5.111 1.00 6.37 H new ATOM 0 HD13 LEU A 15 2.398 -15.055 -4.663 1.00 6.37 H new ATOM 0 HD21 LEU A 15 -0.319 -16.220 -3.811 1.00 6.32 H new ATOM 0 HD22 LEU A 15 1.181 -16.402 -2.871 1.00 6.32 H new ATOM 0 HD23 LEU A 15 -0.267 -15.703 -2.108 1.00 6.32 H new ATOM 231 N CYS A 16 1.790 -11.625 0.141 1.00 2.39 N ATOM 232 CA CYS A 16 2.710 -10.882 0.977 1.00 2.19 C ATOM 233 C CYS A 16 1.948 -10.055 2.004 1.00 2.67 C ATOM 234 O CYS A 16 0.726 -9.903 1.907 1.00 3.24 O ATOM 235 CB CYS A 16 3.571 -9.974 0.106 1.00 2.35 C ATOM 236 SG CYS A 16 2.617 -8.746 -0.795 1.00 2.48 S ATOM 0 H CYS A 16 1.035 -11.067 -0.257 1.00 2.39 H new ATOM 0 HA CYS A 16 3.351 -11.585 1.510 1.00 2.19 H new ATOM 0 HB2 CYS A 16 4.303 -9.467 0.734 1.00 2.35 H new ATOM 0 HB3 CYS A 16 4.128 -10.585 -0.604 1.00 2.35 H new ATOM 241 N ARG A 17 2.668 -9.529 2.980 1.00 3.07 N ATOM 242 CA ARG A 17 2.075 -8.683 3.996 1.00 3.96 C ATOM 243 C ARG A 17 2.600 -7.261 3.847 1.00 4.14 C ATOM 244 O ARG A 17 3.774 -6.992 4.102 1.00 4.92 O ATOM 245 CB ARG A 17 2.399 -9.223 5.388 1.00 4.72 C ATOM 246 CG ARG A 17 2.026 -10.684 5.578 1.00 4.91 C ATOM 247 CD ARG A 17 2.408 -11.165 6.961 1.00 5.64 C ATOM 248 NE ARG A 17 2.302 -12.615 7.100 1.00 6.08 N ATOM 249 CZ ARG A 17 3.122 -13.346 7.850 1.00 6.71 C ATOM 250 NH1 ARG A 17 4.116 -12.757 8.520 1.00 6.95 N ATOM 251 NH2 ARG A 17 2.958 -14.659 7.935 1.00 7.35 N ATOM 0 H ARG A 17 3.672 -9.676 3.089 1.00 3.07 H new ATOM 0 HA ARG A 17 0.992 -8.679 3.870 1.00 3.96 H new ATOM 0 HB2 ARG A 17 3.466 -9.102 5.576 1.00 4.72 H new ATOM 0 HB3 ARG A 17 1.874 -8.623 6.132 1.00 4.72 H new ATOM 0 HG2 ARG A 17 0.954 -10.812 5.428 1.00 4.91 H new ATOM 0 HG3 ARG A 17 2.528 -11.292 4.826 1.00 4.91 H new ATOM 0 HD2 ARG A 17 3.430 -10.856 7.180 1.00 5.64 H new ATOM 0 HD3 ARG A 17 1.765 -10.685 7.699 1.00 5.64 H new ATOM 0 HE ARG A 17 1.557 -13.094 6.594 1.00 6.08 H new ATOM 0 HH11 ARG A 17 4.246 -11.747 8.456 1.00 6.95 H new ATOM 0 HH12 ARG A 17 4.745 -13.317 9.095 1.00 6.95 H new ATOM 0 HH21 ARG A 17 2.201 -15.112 7.424 1.00 7.35 H new ATOM 0 HH22 ARG A 17 3.589 -15.216 8.511 1.00 7.35 H new ATOM 265 N GLY A 18 1.743 -6.361 3.400 1.00 3.74 N ATOM 266 CA GLY A 18 2.139 -4.981 3.231 1.00 4.13 C ATOM 267 C GLY A 18 1.486 -4.347 2.025 1.00 3.47 C ATOM 268 O GLY A 18 0.724 -3.390 2.164 1.00 3.77 O ATOM 0 H GLY A 18 0.775 -6.562 3.150 1.00 3.74 H new ATOM 0 HA2 GLY A 18 1.875 -4.416 4.125 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.223 -4.925 3.128 1.00 4.13 H new ATOM 272 N PHE A 19 1.762 -4.893 0.851 1.00 2.98 N ATOM 273 CA PHE A 19 1.207 -4.352 -0.369 1.00 2.82 C ATOM 274 C PHE A 19 0.055 -5.214 -0.864 1.00 2.44 C ATOM 275 O PHE A 19 0.236 -6.370 -1.243 1.00 2.82 O ATOM 276 CB PHE A 19 2.283 -4.238 -1.456 1.00 3.43 C ATOM 277 CG PHE A 19 1.794 -3.607 -2.726 1.00 4.00 C ATOM 278 CD1 PHE A 19 1.222 -2.344 -2.719 1.00 4.57 C ATOM 279 CD2 PHE A 19 1.918 -4.272 -3.934 1.00 4.44 C ATOM 280 CE1 PHE A 19 0.770 -1.765 -3.892 1.00 5.44 C ATOM 281 CE2 PHE A 19 1.469 -3.697 -5.105 1.00 5.34 C ATOM 282 CZ PHE A 19 0.898 -2.440 -5.087 1.00 5.79 C ATOM 0 H PHE A 19 2.364 -5.706 0.722 1.00 2.98 H new ATOM 0 HA PHE A 19 0.829 -3.354 -0.150 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.118 -3.654 -1.069 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.667 -5.233 -1.680 1.00 3.43 H new ATOM 0 HD1 PHE A 19 1.128 -1.806 -1.787 1.00 4.57 H new ATOM 0 HD2 PHE A 19 2.371 -5.252 -3.960 1.00 4.44 H new ATOM 0 HE1 PHE A 19 0.317 -0.785 -3.871 1.00 5.44 H new ATOM 0 HE2 PHE A 19 1.564 -4.232 -6.038 1.00 5.34 H new ATOM 0 HZ PHE A 19 0.553 -1.988 -6.005 1.00 5.79 H new HETATM 292 N DBB A 20 -1.132 -4.642 -0.836 1.00 2.27 N HETATM 293 CA DBB A 20 -2.319 -5.335 -1.285 1.00 2.37 C HETATM 294 C DBB A 20 -3.315 -5.482 -0.133 1.00 2.35 C HETATM 295 O DBB A 20 -4.232 -6.307 -0.180 1.00 2.88 O HETATM 296 CB DBB A 20 -2.955 -4.584 -2.473 1.00 2.76 C HETATM 297 CG DBB A 20 -2.279 -5.055 -3.760 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.212 -4.838 -3.711 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.426 -6.129 -3.876 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.716 -4.534 -4.612 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.831 -3.508 -2.351 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.041 -6.334 -1.622 1.00 2.37 H new ATOM 304 N LEU A 21 -3.108 -4.691 0.903 1.00 2.48 N ATOM 305 CA LEU A 21 -3.970 -4.724 2.071 1.00 3.21 C ATOM 306 C LEU A 21 -5.084 -3.695 1.929 1.00 3.29 C ATOM 307 O LEU A 21 -4.841 -2.487 2.003 1.00 3.73 O ATOM 308 CB LEU A 21 -3.160 -4.452 3.343 1.00 4.09 C ATOM 309 CG LEU A 21 -2.039 -5.451 3.640 1.00 5.07 C ATOM 310 CD1 LEU A 21 -1.302 -5.055 4.905 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.594 -6.862 3.768 1.00 5.81 C ATOM 0 H LEU A 21 -2.347 -4.014 0.960 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.413 -5.717 2.148 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.724 -3.456 3.268 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -3.844 -4.438 4.192 1.00 4.09 H new ATOM 0 HG LEU A 21 -1.336 -5.435 2.807 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -0.508 -5.775 5.104 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -0.869 -4.063 4.778 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -1.999 -5.043 5.743 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -1.780 -7.555 3.979 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -3.319 -6.895 4.581 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.081 -7.147 2.836 1.00 5.81 H new HETATM 323 N DBB A 22 -6.300 -4.177 1.715 1.00 3.32 N HETATM 324 CA DBB A 22 -7.450 -3.303 1.564 1.00 3.70 C HETATM 325 C DBB A 22 -7.466 -2.667 0.175 1.00 3.47 C HETATM 326 O DBB A 22 -8.083 -1.622 -0.025 1.00 4.09 O HETATM 327 CB DBB A 22 -8.772 -4.061 1.809 1.00 4.22 C HETATM 328 CG DBB A 22 -9.511 -3.362 2.942 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.896 -3.377 3.842 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.716 -2.329 2.660 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.451 -3.878 3.136 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.573 -5.101 2.068 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.363 -2.517 2.315 1.00 3.70 H new ATOM 335 N CYS A 23 -6.766 -3.287 -0.764 1.00 3.04 N ATOM 336 CA CYS A 23 -6.736 -2.796 -2.131 1.00 3.51 C ATOM 337 C CYS A 23 -7.802 -3.493 -2.972 1.00 4.08 C ATOM 338 O CYS A 23 -8.840 -2.915 -3.283 1.00 4.80 O ATOM 339 CB CYS A 23 -5.350 -3.019 -2.735 1.00 3.47 C ATOM 340 SG CYS A 23 -4.763 -4.719 -2.575 1.00 3.21 S ATOM 0 H CYS A 23 -6.213 -4.129 -0.603 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.949 -1.727 -2.125 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.374 -2.749 -3.791 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.639 -2.350 -2.251 1.00 3.47 H new ATOM 345 N GLY A 24 -7.549 -4.753 -3.299 1.00 4.12 N ATOM 346 CA GLY A 24 -8.477 -5.525 -4.086 1.00 5.01 C ATOM 347 C GLY A 24 -9.383 -6.362 -3.220 1.00 5.20 C ATOM 348 O GLY A 24 -9.852 -7.422 -3.628 1.00 5.95 O ATOM 0 H GLY A 24 -6.704 -5.256 -3.027 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.078 -4.855 -4.700 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.925 -6.173 -4.767 1.00 5.01 H new ATOM 352 N CYS A 25 -9.646 -5.872 -2.010 1.00 4.80 N ATOM 353 CA CYS A 25 -10.504 -6.571 -1.064 1.00 5.27 C ATOM 354 C CYS A 25 -11.970 -6.441 -1.446 1.00 5.75 C ATOM 355 O CYS A 25 -12.867 -6.909 -0.746 1.00 5.70 O ATOM 356 CB CYS A 25 -10.269 -6.018 0.331 1.00 5.09 C ATOM 357 SG CYS A 25 -9.817 -4.273 0.333 1.00 4.54 S ATOM 0 H CYS A 25 -9.273 -4.988 -1.663 1.00 4.80 H new ATOM 0 HA CYS A 25 -10.253 -7.632 -1.084 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.172 -6.154 0.926 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.479 -6.592 0.815 1.00 5.09 H new ATOM 362 N HIS A 26 -12.189 -5.787 -2.566 1.00 6.47 N ATOM 363 CA HIS A 26 -13.518 -5.656 -3.149 1.00 7.10 C ATOM 364 C HIS A 26 -13.673 -6.652 -4.296 1.00 7.73 C ATOM 365 O HIS A 26 -14.731 -6.759 -4.911 1.00 8.28 O ATOM 366 CB HIS A 26 -13.755 -4.226 -3.652 1.00 7.46 C ATOM 367 CG HIS A 26 -13.855 -3.223 -2.538 1.00 7.74 C ATOM 368 ND1 HIS A 26 -15.046 -2.659 -2.137 1.00 8.20 N ATOM 369 CD2 HIS A 26 -12.904 -2.691 -1.736 1.00 7.97 C ATOM 370 CE1 HIS A 26 -14.824 -1.830 -1.140 1.00 8.66 C ATOM 371 NE2 HIS A 26 -13.533 -1.830 -0.869 1.00 8.54 N ATOM 0 H HIS A 26 -11.453 -5.328 -3.103 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.261 -5.871 -2.381 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -12.941 -3.941 -4.318 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.672 -4.201 -4.240 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -11.846 -2.904 -1.771 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -15.575 -1.246 -0.628 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -13.078 -1.283 -0.138 1.00 8.54 H new ATOM 380 N PHE A 27 -12.593 -7.370 -4.571 1.00 7.89 N ATOM 381 CA PHE A 27 -12.612 -8.451 -5.539 1.00 8.71 C ATOM 382 C PHE A 27 -12.517 -9.773 -4.787 1.00 9.22 C ATOM 383 O PHE A 27 -11.423 -10.260 -4.504 1.00 9.22 O ATOM 384 CB PHE A 27 -11.454 -8.323 -6.540 1.00 8.94 C ATOM 385 CG PHE A 27 -11.439 -7.023 -7.293 1.00 9.29 C ATOM 386 CD1 PHE A 27 -10.783 -5.915 -6.787 1.00 9.55 C ATOM 387 CD2 PHE A 27 -12.080 -6.911 -8.517 1.00 9.62 C ATOM 388 CE1 PHE A 27 -10.764 -4.722 -7.479 1.00 10.15 C ATOM 389 CE2 PHE A 27 -12.063 -5.722 -9.219 1.00 10.22 C ATOM 390 CZ PHE A 27 -11.405 -4.624 -8.693 1.00 10.49 C ATOM 0 H PHE A 27 -11.685 -7.219 -4.131 1.00 7.89 H new ATOM 0 HA PHE A 27 -13.540 -8.407 -6.109 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -10.511 -8.432 -6.005 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -11.512 -9.144 -7.254 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -10.278 -5.985 -5.835 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -12.599 -7.765 -8.927 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -10.247 -3.867 -7.069 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -12.561 -5.649 -10.175 1.00 10.22 H new ATOM 0 HZ PHE A 27 -11.394 -3.690 -9.235 1.00 10.49 H new HETATM 400 N DBU A 28 -13.670 -10.323 -4.435 1.00 9.89 N HETATM 401 CA DBU A 28 -13.676 -11.421 -3.610 1.00 10.57 C HETATM 402 CB DBU A 28 -14.086 -11.293 -2.339 1.00 10.98 C HETATM 403 CG DBU A 28 -14.527 -9.947 -1.845 1.00 10.75 C HETATM 404 C DBU A 28 -13.236 -12.791 -4.111 1.00 11.11 C HETATM 405 O DBU A 28 -12.504 -13.511 -3.423 1.00 11.49 O HETATM 0 HG3 DBU A 28 -13.704 -9.238 -1.937 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -15.373 -9.601 -2.439 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -14.825 -10.023 -0.799 1.00 10.75 H new HETATM 0 HB DBU A 28 -14.099 -12.156 -1.674 1.00 10.98 H new ATOM 411 N GLY A 29 -13.675 -13.144 -5.306 1.00 11.33 N ATOM 412 CA GLY A 29 -13.444 -14.481 -5.809 1.00 12.06 C ATOM 413 C GLY A 29 -14.191 -15.503 -4.982 1.00 12.60 C ATOM 414 O GLY A 29 -13.751 -16.643 -4.821 1.00 12.81 O ATOM 0 H GLY A 29 -14.188 -12.529 -5.938 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -13.765 -14.544 -6.849 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -12.377 -14.702 -5.791 1.00 12.06 H new ATOM 418 N LYS A 30 -15.325 -15.074 -4.450 1.00 13.01 N ATOM 419 CA LYS A 30 -16.106 -15.884 -3.535 1.00 13.70 C ATOM 420 C LYS A 30 -17.233 -16.605 -4.263 1.00 14.21 C ATOM 421 O LYS A 30 -17.603 -16.237 -5.378 1.00 14.40 O ATOM 422 CB LYS A 30 -16.699 -14.995 -2.444 1.00 14.03 C ATOM 423 CG LYS A 30 -16.332 -15.418 -1.025 1.00 14.67 C ATOM 424 CD LYS A 30 -14.837 -15.283 -0.775 1.00 14.85 C ATOM 425 CE LYS A 30 -14.487 -15.583 0.667 1.00 15.39 C ATOM 426 NZ LYS A 30 -13.032 -15.435 0.922 1.00 15.72 N ATOM 0 H LYS A 30 -15.727 -14.156 -4.641 1.00 13.01 H new ATOM 0 HA LYS A 30 -15.446 -16.631 -3.094 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -16.364 -13.970 -2.604 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -17.785 -14.994 -2.542 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -16.879 -14.806 -0.308 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -16.638 -16.451 -0.861 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -14.294 -15.963 -1.431 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -14.515 -14.273 -1.026 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -15.041 -14.912 1.323 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -14.798 -16.598 0.913 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -12.831 -15.649 1.920 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -12.504 -16.093 0.314 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -12.740 -14.459 0.711 1.00 15.72 H new ATOM 440 N LYS A 31 -17.766 -17.632 -3.621 1.00 14.58 N ATOM 441 CA LYS A 31 -18.921 -18.339 -4.144 1.00 15.24 C ATOM 442 C LYS A 31 -20.123 -18.047 -3.258 1.00 15.53 C ATOM 443 O LYS A 31 -20.919 -17.156 -3.615 1.00 15.77 O ATOM 444 CB LYS A 31 -18.660 -19.846 -4.201 1.00 15.70 C ATOM 445 CG LYS A 31 -17.625 -20.243 -5.237 1.00 16.08 C ATOM 446 CD LYS A 31 -17.425 -21.751 -5.262 1.00 16.54 C ATOM 447 CE LYS A 31 -16.448 -22.180 -6.346 1.00 17.12 C ATOM 448 NZ LYS A 31 -16.937 -21.842 -7.710 1.00 17.62 N ATOM 449 OXT LYS A 31 -20.239 -18.678 -2.186 1.00 15.66 O ATOM 0 H LYS A 31 -17.415 -17.994 -2.734 1.00 14.58 H new ATOM 0 HA LYS A 31 -19.119 -17.996 -5.160 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -18.329 -20.187 -3.220 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -19.596 -20.361 -4.418 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -17.941 -19.899 -6.222 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -16.678 -19.751 -5.016 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -17.058 -22.084 -4.291 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -18.385 -22.241 -5.425 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -15.486 -21.697 -6.177 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -16.281 -23.255 -6.278 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -16.360 -22.339 -8.419 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -17.930 -22.135 -7.805 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -16.863 -20.816 -7.861 1.00 17.62 H new TER 463 LYS A 31