USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, 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 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 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= 0.0493 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc=-0.00862 (180deg=-0.153) 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 HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= 0.748 (180deg=0.371) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 18.499 -14.797 -8.896 1.00 10.75 C HETATM 2 O 2OP A 1 17.657 -14.089 -8.335 1.00 10.89 O HETATM 3 CB 2OP A 1 17.789 -17.020 -7.969 1.00 11.39 C HETATM 4 OHN 2OP A 1 19.369 -16.851 -9.799 1.00 11.41 O HETATM 5 CA 2OP A 1 18.200 -16.252 -9.223 1.00 11.16 C HETATM 0 HHN 2OP A 1 19.185 -17.790 -10.011 1.00 11.41 H new HETATM 0 HB3 2OP A 1 18.598 -16.985 -7.239 1.00 11.39 H new HETATM 0 HB2 2OP A 1 16.895 -16.567 -7.542 1.00 11.39 H new HETATM 0 HB1 2OP A 1 17.581 -18.058 -8.230 1.00 11.39 H new HETATM 0 HA 2OP A 1 17.372 -16.292 -9.931 1.00 11.16 H new ATOM 11 N ALA A 2 19.716 -14.376 -9.243 1.00 10.47 N ATOM 12 CA ALA A 2 20.191 -13.008 -9.010 1.00 10.32 C ATOM 13 C ALA A 2 20.358 -12.717 -7.517 1.00 9.54 C ATOM 14 O ALA A 2 20.398 -11.557 -7.108 1.00 9.39 O ATOM 15 CB ALA A 2 19.261 -11.988 -9.663 1.00 10.73 C ATOM 0 H ALA A 2 20.405 -14.976 -9.696 1.00 10.47 H new ATOM 0 HA ALA A 2 21.173 -12.919 -9.474 1.00 10.32 H new ATOM 0 HB1 ALA A 2 19.636 -10.982 -9.475 1.00 10.73 H new ATOM 0 HB2 ALA A 2 19.222 -12.166 -10.738 1.00 10.73 H new ATOM 0 HB3 ALA A 2 18.260 -12.087 -9.243 1.00 10.73 H new HETATM 21 N DHA A 3 20.488 -13.777 -6.727 1.00 9.30 N HETATM 22 CA DHA A 3 20.664 -13.607 -5.379 1.00 8.83 C HETATM 23 CB DHA A 3 21.842 -13.930 -4.822 1.00 9.43 C HETATM 24 C DHA A 3 19.540 -13.061 -4.502 1.00 7.89 C HETATM 25 O DHA A 3 18.827 -13.818 -3.843 1.00 7.61 O HETATM 0 HB2 DHA A 3 21.992 -13.799 -3.750 1.00 9.43 H new HETATM 0 HB1 DHA A 3 22.648 -14.324 -5.441 1.00 9.43 H new ATOM 29 N ILE A 4 19.383 -11.748 -4.516 1.00 7.68 N ATOM 30 CA ILE A 4 18.357 -11.089 -3.724 1.00 7.07 C ATOM 31 C ILE A 4 17.150 -10.765 -4.589 1.00 6.34 C ATOM 32 O ILE A 4 17.139 -11.072 -5.781 1.00 6.50 O ATOM 33 CB ILE A 4 18.888 -9.791 -3.074 1.00 7.70 C ATOM 34 CG1 ILE A 4 19.368 -8.816 -4.154 1.00 8.23 C ATOM 35 CG2 ILE A 4 20.011 -10.113 -2.098 1.00 8.17 C ATOM 36 CD1 ILE A 4 19.850 -7.490 -3.606 1.00 9.02 C ATOM 0 H ILE A 4 19.957 -11.113 -5.071 1.00 7.68 H new ATOM 0 HA ILE A 4 18.065 -11.776 -2.930 1.00 7.07 H new ATOM 0 HB ILE A 4 18.078 -9.316 -2.520 1.00 7.70 H new ATOM 0 HG12 ILE A 4 20.176 -9.281 -4.718 1.00 8.23 H new ATOM 0 HG13 ILE A 4 18.553 -8.635 -4.855 1.00 8.23 H new ATOM 0 HG21 ILE A 4 20.377 -9.191 -1.647 1.00 8.17 H new ATOM 0 HG22 ILE A 4 19.636 -10.775 -1.317 1.00 8.17 H new ATOM 0 HG23 ILE A 4 20.826 -10.604 -2.630 1.00 8.17 H new ATOM 0 HD11 ILE A 4 20.174 -6.852 -4.429 1.00 9.02 H new ATOM 0 HD12 ILE A 4 19.038 -7.002 -3.067 1.00 9.02 H new ATOM 0 HD13 ILE A 4 20.686 -7.659 -2.927 1.00 9.02 H new ATOM 48 N VAL A 5 16.136 -10.150 -4.007 1.00 5.86 N ATOM 49 CA VAL A 5 14.961 -9.750 -4.763 1.00 5.39 C ATOM 50 C VAL A 5 15.271 -8.505 -5.592 1.00 4.84 C ATOM 51 O VAL A 5 15.290 -7.389 -5.076 1.00 5.05 O ATOM 52 CB VAL A 5 13.752 -9.471 -3.837 1.00 5.80 C ATOM 53 CG1 VAL A 5 12.525 -9.090 -4.659 1.00 6.13 C ATOM 54 CG2 VAL A 5 13.460 -10.677 -2.957 1.00 6.12 C ATOM 0 H VAL A 5 16.102 -9.917 -3.015 1.00 5.86 H new ATOM 0 HA VAL A 5 14.697 -10.576 -5.423 1.00 5.39 H new ATOM 0 HB VAL A 5 14.002 -8.631 -3.189 1.00 5.80 H new ATOM 0 HG11 VAL A 5 11.685 -8.898 -3.991 1.00 6.13 H new ATOM 0 HG12 VAL A 5 12.740 -8.193 -5.239 1.00 6.13 H new ATOM 0 HG13 VAL A 5 12.272 -9.907 -5.335 1.00 6.13 H new ATOM 0 HG21 VAL A 5 12.607 -10.460 -2.314 1.00 6.12 H new ATOM 0 HG22 VAL A 5 13.232 -11.539 -3.584 1.00 6.12 H new ATOM 0 HG23 VAL A 5 14.332 -10.898 -2.341 1.00 6.12 H new ATOM 64 N LYS A 6 15.534 -8.708 -6.869 1.00 4.59 N ATOM 65 CA LYS A 6 15.849 -7.607 -7.773 1.00 4.51 C ATOM 66 C LYS A 6 14.589 -7.061 -8.437 1.00 4.14 C ATOM 67 O LYS A 6 14.658 -6.424 -9.491 1.00 4.24 O ATOM 68 CB LYS A 6 16.843 -8.074 -8.837 1.00 4.97 C ATOM 69 CG LYS A 6 18.268 -8.208 -8.328 1.00 5.35 C ATOM 70 CD LYS A 6 18.839 -6.859 -7.913 1.00 5.83 C ATOM 71 CE LYS A 6 18.981 -5.927 -9.111 1.00 6.35 C ATOM 72 NZ LYS A 6 19.317 -4.541 -8.699 1.00 7.12 N ATOM 0 H LYS A 6 15.537 -9.628 -7.310 1.00 4.59 H new ATOM 0 HA LYS A 6 16.297 -6.804 -7.188 1.00 4.51 H new ATOM 0 HB2 LYS A 6 16.515 -9.037 -9.229 1.00 4.97 H new ATOM 0 HB3 LYS A 6 16.829 -7.369 -9.668 1.00 4.97 H new ATOM 0 HG2 LYS A 6 18.290 -8.891 -7.479 1.00 5.35 H new ATOM 0 HG3 LYS A 6 18.894 -8.646 -9.105 1.00 5.35 H new ATOM 0 HD2 LYS A 6 18.190 -6.400 -7.167 1.00 5.83 H new ATOM 0 HD3 LYS A 6 19.812 -7.002 -7.443 1.00 5.83 H new ATOM 0 HE2 LYS A 6 19.757 -6.306 -9.776 1.00 6.35 H new ATOM 0 HE3 LYS A 6 18.050 -5.921 -9.678 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 19.405 -3.940 -9.543 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 18.564 -4.169 -8.085 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 20.218 -4.542 -8.180 1.00 7.12 H new HETATM 86 N DBU A 7 13.447 -7.305 -7.810 1.00 4.16 N HETATM 87 CA DBU A 7 12.268 -6.865 -8.352 1.00 4.09 C HETATM 88 CB DBU A 7 11.583 -5.880 -7.748 1.00 4.81 C HETATM 89 CG DBU A 7 12.128 -5.275 -6.485 1.00 5.68 C HETATM 90 C DBU A 7 11.722 -7.492 -9.622 1.00 3.54 C HETATM 91 O DBU A 7 11.259 -6.798 -10.527 1.00 3.86 O HETATM 0 HG3 DBU A 7 12.221 -6.048 -5.722 1.00 5.68 H new HETATM 0 HG2 DBU A 7 13.108 -4.841 -6.683 1.00 5.68 H new HETATM 0 HG1 DBU A 7 11.451 -4.497 -6.133 1.00 5.68 H new HETATM 0 HB DBU A 7 10.643 -5.524 -8.169 1.00 4.81 H new HETATM 97 N DBU A 8 11.808 -8.812 -9.695 1.00 3.20 N HETATM 98 CA DBU A 8 11.321 -9.467 -10.789 1.00 3.28 C HETATM 99 CB DBU A 8 12.168 -9.938 -11.721 1.00 4.07 C HETATM 100 CG DBU A 8 13.642 -9.727 -11.548 1.00 4.67 C HETATM 101 C DBU A 8 9.823 -9.686 -10.956 1.00 3.03 C HETATM 102 O DBU A 8 9.299 -9.737 -12.065 1.00 3.43 O HETATM 0 HG3 DBU A 8 13.854 -8.659 -11.506 1.00 4.67 H new HETATM 0 HG2 DBU A 8 13.971 -10.199 -10.622 1.00 4.67 H new HETATM 0 HG1 DBU A 8 14.174 -10.170 -12.390 1.00 4.67 H new HETATM 0 HB DBU A 8 11.787 -10.468 -12.594 1.00 4.07 H new ATOM 108 N ILE A 9 9.133 -9.801 -9.832 1.00 2.97 N ATOM 109 CA ILE A 9 7.703 -10.067 -9.839 1.00 3.26 C ATOM 110 C ILE A 9 6.910 -8.800 -10.141 1.00 2.87 C ATOM 111 O ILE A 9 6.542 -8.042 -9.238 1.00 3.04 O ATOM 112 CB ILE A 9 7.234 -10.665 -8.489 1.00 4.20 C ATOM 113 CG1 ILE A 9 8.077 -11.896 -8.136 1.00 4.95 C ATOM 114 CG2 ILE A 9 5.758 -11.032 -8.554 1.00 4.84 C ATOM 115 CD1 ILE A 9 7.704 -12.532 -6.812 1.00 5.93 C ATOM 0 H ILE A 9 9.541 -9.714 -8.901 1.00 2.97 H new ATOM 0 HA ILE A 9 7.517 -10.797 -10.627 1.00 3.26 H new ATOM 0 HB ILE A 9 7.367 -9.915 -7.709 1.00 4.20 H new ATOM 0 HG12 ILE A 9 7.970 -12.637 -8.928 1.00 4.95 H new ATOM 0 HG13 ILE A 9 9.128 -11.609 -8.108 1.00 4.95 H new ATOM 0 HG21 ILE A 9 5.445 -11.451 -7.598 1.00 4.84 H new ATOM 0 HG22 ILE A 9 5.170 -10.140 -8.769 1.00 4.84 H new ATOM 0 HG23 ILE A 9 5.601 -11.769 -9.342 1.00 4.84 H new ATOM 0 HD11 ILE A 9 8.343 -13.396 -6.631 1.00 5.93 H new ATOM 0 HD12 ILE A 9 7.838 -11.807 -6.009 1.00 5.93 H new ATOM 0 HD13 ILE A 9 6.662 -12.851 -6.842 1.00 5.93 H new ATOM 127 N LYS A 10 6.682 -8.572 -11.438 1.00 3.00 N ATOM 128 CA LYS A 10 5.864 -7.459 -11.913 1.00 3.16 C ATOM 129 C LYS A 10 6.434 -6.124 -11.441 1.00 2.99 C ATOM 130 O LYS A 10 5.804 -5.417 -10.650 1.00 3.33 O ATOM 131 CB LYS A 10 4.410 -7.612 -11.441 1.00 4.04 C ATOM 132 CG LYS A 10 3.805 -8.977 -11.746 1.00 4.71 C ATOM 133 CD LYS A 10 3.708 -9.239 -13.243 1.00 5.57 C ATOM 134 CE LYS A 10 3.278 -10.668 -13.536 1.00 6.49 C ATOM 135 NZ LYS A 10 1.978 -11.000 -12.885 1.00 7.12 N ATOM 0 H LYS A 10 7.060 -9.155 -12.185 1.00 3.00 H new ATOM 0 HA LYS A 10 5.879 -7.474 -13.003 1.00 3.16 H new ATOM 0 HB2 LYS A 10 4.367 -7.438 -10.366 1.00 4.04 H new ATOM 0 HB3 LYS A 10 3.801 -6.841 -11.914 1.00 4.04 H new ATOM 0 HG2 LYS A 10 4.412 -9.754 -11.281 1.00 4.71 H new ATOM 0 HG3 LYS A 10 2.811 -9.040 -11.302 1.00 4.71 H new ATOM 0 HD2 LYS A 10 2.995 -8.546 -13.689 1.00 5.57 H new ATOM 0 HD3 LYS A 10 4.674 -9.046 -13.710 1.00 5.57 H new ATOM 0 HE2 LYS A 10 3.191 -10.808 -14.614 1.00 6.49 H new ATOM 0 HE3 LYS A 10 4.046 -11.358 -13.186 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 1.660 -11.938 -13.203 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 2.099 -11.007 -11.852 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 1.267 -10.287 -13.146 1.00 7.12 H new ATOM 149 N ALA A 11 7.637 -5.805 -11.921 1.00 3.02 N ATOM 150 CA ALA A 11 8.337 -4.573 -11.548 1.00 3.25 C ATOM 151 C ALA A 11 8.639 -4.564 -10.046 1.00 2.81 C ATOM 152 O ALA A 11 8.562 -5.602 -9.388 1.00 3.21 O ATOM 153 CB ALA A 11 7.520 -3.348 -11.940 1.00 4.37 C ATOM 0 H ALA A 11 8.153 -6.391 -12.577 1.00 3.02 H new ATOM 0 HA ALA A 11 9.282 -4.537 -12.090 1.00 3.25 H new ATOM 0 HB1 ALA A 11 8.059 -2.445 -11.654 1.00 4.37 H new ATOM 0 HB2 ALA A 11 7.359 -3.348 -13.018 1.00 4.37 H new ATOM 0 HB3 ALA A 11 6.558 -3.374 -11.429 1.00 4.37 H new HETATM 159 N DAL A 12 9.006 -3.405 -9.510 1.00 2.53 N HETATM 160 CA DAL A 12 9.248 -3.295 -8.083 1.00 2.50 C HETATM 161 C DAL A 12 9.968 -1.999 -7.724 1.00 2.71 C HETATM 162 O DAL A 12 11.164 -2.003 -7.419 1.00 3.27 O HETATM 163 CB DAL A 12 7.929 -3.405 -7.320 1.00 2.64 C HETATM 0 HB3 DAL A 12 7.260 -2.604 -7.633 1.00 2.64 H new HETATM 0 HB2 DAL A 12 7.465 -4.368 -7.532 1.00 2.64 H new HETATM 0 HA DAL A 12 9.902 -4.117 -7.792 1.00 2.50 H new ATOM 168 N LYS A 13 9.244 -0.887 -7.762 1.00 3.03 N ATOM 169 CA LYS A 13 9.807 0.404 -7.408 1.00 3.96 C ATOM 170 C LYS A 13 9.144 0.924 -6.130 1.00 4.18 C ATOM 171 O LYS A 13 7.989 0.590 -5.856 1.00 4.91 O ATOM 172 CB LYS A 13 9.614 1.395 -8.559 1.00 4.62 C ATOM 173 CG LYS A 13 10.362 2.706 -8.382 1.00 5.29 C ATOM 174 CD LYS A 13 10.202 3.602 -9.598 1.00 5.91 C ATOM 175 CE LYS A 13 11.069 4.847 -9.497 1.00 6.40 C ATOM 176 NZ LYS A 13 10.923 5.716 -10.695 1.00 7.20 N ATOM 0 H LYS A 13 8.262 -0.857 -8.036 1.00 3.03 H new ATOM 0 HA LYS A 13 10.876 0.293 -7.227 1.00 3.96 H new ATOM 0 HB2 LYS A 13 9.940 0.925 -9.487 1.00 4.62 H new ATOM 0 HB3 LYS A 13 8.550 1.608 -8.666 1.00 4.62 H new ATOM 0 HG2 LYS A 13 9.991 3.222 -7.496 1.00 5.29 H new ATOM 0 HG3 LYS A 13 11.420 2.504 -8.214 1.00 5.29 H new ATOM 0 HD2 LYS A 13 10.467 3.046 -10.497 1.00 5.91 H new ATOM 0 HD3 LYS A 13 9.157 3.894 -9.700 1.00 5.91 H new ATOM 0 HE2 LYS A 13 10.796 5.409 -8.604 1.00 6.40 H new ATOM 0 HE3 LYS A 13 12.113 4.555 -9.384 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 11.529 6.555 -10.591 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 11.207 5.187 -11.544 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 9.931 6.014 -10.789 1.00 7.20 H new ATOM 190 N LYS A 14 9.891 1.719 -5.353 1.00 3.94 N ATOM 191 CA LYS A 14 9.401 2.300 -4.097 1.00 4.48 C ATOM 192 C LYS A 14 9.230 1.228 -3.028 1.00 3.90 C ATOM 193 O LYS A 14 8.424 1.380 -2.108 1.00 3.93 O ATOM 194 CB LYS A 14 8.076 3.047 -4.319 1.00 5.45 C ATOM 195 CG LYS A 14 8.186 4.236 -5.264 1.00 6.19 C ATOM 196 CD LYS A 14 6.837 4.905 -5.465 1.00 7.27 C ATOM 197 CE LYS A 14 6.946 6.119 -6.373 1.00 8.18 C ATOM 198 NZ LYS A 14 5.631 6.784 -6.574 1.00 8.73 N ATOM 0 H LYS A 14 10.852 1.977 -5.578 1.00 3.94 H new ATOM 0 HA LYS A 14 10.147 3.015 -3.749 1.00 4.48 H new ATOM 0 HB2 LYS A 14 7.339 2.348 -4.715 1.00 5.45 H new ATOM 0 HB3 LYS A 14 7.701 3.395 -3.356 1.00 5.45 H new ATOM 0 HG2 LYS A 14 8.897 4.958 -4.863 1.00 6.19 H new ATOM 0 HG3 LYS A 14 8.577 3.904 -6.226 1.00 6.19 H new ATOM 0 HD2 LYS A 14 6.136 4.190 -5.895 1.00 7.27 H new ATOM 0 HD3 LYS A 14 6.432 5.207 -4.499 1.00 7.27 H new ATOM 0 HE2 LYS A 14 7.650 6.831 -5.943 1.00 8.18 H new ATOM 0 HE3 LYS A 14 7.350 5.814 -7.339 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 5.750 7.607 -7.199 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 4.965 6.113 -7.008 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 5.257 7.098 -5.656 1.00 8.73 H new ATOM 212 N LEU A 15 10.020 0.161 -3.135 1.00 3.89 N ATOM 213 CA LEU A 15 9.979 -0.955 -2.191 1.00 3.83 C ATOM 214 C LEU A 15 8.603 -1.608 -2.154 1.00 3.02 C ATOM 215 O LEU A 15 7.812 -1.387 -1.233 1.00 3.44 O ATOM 216 CB LEU A 15 10.388 -0.517 -0.778 1.00 4.58 C ATOM 217 CG LEU A 15 11.853 -0.114 -0.619 1.00 5.64 C ATOM 218 CD1 LEU A 15 12.123 0.343 0.798 1.00 6.37 C ATOM 219 CD2 LEU A 15 12.767 -1.271 -0.982 1.00 6.32 C ATOM 0 H LEU A 15 10.708 0.046 -3.880 1.00 3.89 H new ATOM 0 HA LEU A 15 10.701 -1.690 -2.546 1.00 3.83 H new ATOM 0 HB2 LEU A 15 9.762 0.325 -0.481 1.00 4.58 H new ATOM 0 HB3 LEU A 15 10.175 -1.332 -0.087 1.00 4.58 H new ATOM 0 HG LEU A 15 12.057 0.714 -1.298 1.00 5.64 H new ATOM 0 HD11 LEU A 15 13.171 0.627 0.895 1.00 6.37 H new ATOM 0 HD12 LEU A 15 11.492 1.201 1.030 1.00 6.37 H new ATOM 0 HD13 LEU A 15 11.901 -0.469 1.491 1.00 6.37 H new ATOM 0 HD21 LEU A 15 13.806 -0.965 -0.863 1.00 6.32 H new ATOM 0 HD22 LEU A 15 12.560 -2.117 -0.327 1.00 6.32 H new ATOM 0 HD23 LEU A 15 12.591 -1.562 -2.018 1.00 6.32 H new ATOM 231 N CYS A 16 8.320 -2.394 -3.173 1.00 2.39 N ATOM 232 CA CYS A 16 7.070 -3.124 -3.254 1.00 2.19 C ATOM 233 C CYS A 16 7.174 -4.434 -2.482 1.00 2.67 C ATOM 234 O CYS A 16 7.853 -5.368 -2.901 1.00 3.24 O ATOM 235 CB CYS A 16 6.730 -3.388 -4.720 1.00 2.35 C ATOM 236 SG CYS A 16 8.119 -4.055 -5.650 1.00 2.48 S ATOM 0 H CYS A 16 8.946 -2.545 -3.964 1.00 2.39 H new ATOM 0 HA CYS A 16 6.273 -2.529 -2.807 1.00 2.19 H new ATOM 0 HB2 CYS A 16 5.894 -4.085 -4.774 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.400 -2.459 -5.185 1.00 2.35 H new ATOM 241 N ARG A 17 6.523 -4.488 -1.333 1.00 3.07 N ATOM 242 CA ARG A 17 6.589 -5.668 -0.488 1.00 3.96 C ATOM 243 C ARG A 17 5.208 -6.278 -0.305 1.00 4.14 C ATOM 244 O ARG A 17 4.951 -7.004 0.646 1.00 4.92 O ATOM 245 CB ARG A 17 7.187 -5.303 0.868 1.00 4.72 C ATOM 246 CG ARG A 17 8.585 -4.719 0.767 1.00 4.91 C ATOM 247 CD ARG A 17 9.131 -4.347 2.131 1.00 5.64 C ATOM 248 NE ARG A 17 8.291 -3.357 2.805 1.00 6.08 N ATOM 249 CZ ARG A 17 8.412 -3.042 4.097 1.00 6.71 C ATOM 250 NH1 ARG A 17 9.353 -3.617 4.839 1.00 6.95 N ATOM 251 NH2 ARG A 17 7.602 -2.144 4.645 1.00 7.35 N ATOM 0 H ARG A 17 5.945 -3.732 -0.965 1.00 3.07 H new ATOM 0 HA ARG A 17 7.227 -6.407 -0.973 1.00 3.96 H new ATOM 0 HB2 ARG A 17 6.535 -4.584 1.364 1.00 4.72 H new ATOM 0 HB3 ARG A 17 7.216 -6.193 1.496 1.00 4.72 H new ATOM 0 HG2 ARG A 17 9.249 -5.442 0.293 1.00 4.91 H new ATOM 0 HG3 ARG A 17 8.566 -3.836 0.128 1.00 4.91 H new ATOM 0 HD2 ARG A 17 9.204 -5.242 2.749 1.00 5.64 H new ATOM 0 HD3 ARG A 17 10.141 -3.952 2.022 1.00 5.64 H new ATOM 0 HE ARG A 17 7.573 -2.881 2.258 1.00 6.08 H new ATOM 0 HH11 ARG A 17 9.985 -4.301 4.422 1.00 6.95 H new ATOM 0 HH12 ARG A 17 9.443 -3.375 5.826 1.00 6.95 H new ATOM 0 HH21 ARG A 17 6.884 -1.692 4.079 1.00 7.35 H new ATOM 0 HH22 ARG A 17 7.698 -1.906 5.632 1.00 7.35 H new ATOM 265 N GLY A 18 4.332 -5.991 -1.255 1.00 3.74 N ATOM 266 CA GLY A 18 2.977 -6.491 -1.187 1.00 4.13 C ATOM 267 C GLY A 18 2.114 -5.641 -0.288 1.00 3.47 C ATOM 268 O GLY A 18 1.688 -6.087 0.769 1.00 3.77 O ATOM 0 H GLY A 18 4.537 -5.419 -2.074 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.547 -6.515 -2.188 1.00 4.13 H new ATOM 0 HA3 GLY A 18 2.986 -7.517 -0.819 1.00 4.13 H new ATOM 272 N PHE A 19 1.859 -4.410 -0.697 1.00 2.98 N ATOM 273 CA PHE A 19 1.047 -3.500 0.094 1.00 2.82 C ATOM 274 C PHE A 19 -0.412 -3.572 -0.307 1.00 2.44 C ATOM 275 O PHE A 19 -1.182 -2.629 -0.119 1.00 2.82 O ATOM 276 CB PHE A 19 1.574 -2.064 0.007 1.00 3.43 C ATOM 277 CG PHE A 19 1.938 -1.609 -1.379 1.00 4.00 C ATOM 278 CD1 PHE A 19 0.955 -1.299 -2.307 1.00 4.57 C ATOM 279 CD2 PHE A 19 3.267 -1.478 -1.752 1.00 4.44 C ATOM 280 CE1 PHE A 19 1.289 -0.866 -3.574 1.00 5.44 C ATOM 281 CE2 PHE A 19 3.608 -1.048 -3.019 1.00 5.34 C ATOM 282 CZ PHE A 19 2.617 -0.743 -3.936 1.00 5.79 C ATOM 0 H PHE A 19 2.203 -4.017 -1.573 1.00 2.98 H new ATOM 0 HA PHE A 19 1.120 -3.817 1.134 1.00 2.82 H new ATOM 0 HB2 PHE A 19 0.818 -1.389 0.409 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.453 -1.975 0.646 1.00 3.43 H new ATOM 0 HD1 PHE A 19 -0.085 -1.398 -2.035 1.00 4.57 H new ATOM 0 HD2 PHE A 19 4.046 -1.715 -1.042 1.00 4.44 H new ATOM 0 HE1 PHE A 19 0.512 -0.623 -4.283 1.00 5.44 H new ATOM 0 HE2 PHE A 19 4.648 -0.950 -3.294 1.00 5.34 H new ATOM 0 HZ PHE A 19 2.880 -0.411 -4.929 1.00 5.79 H new HETATM 292 N DBB A 20 -0.777 -4.742 -0.794 1.00 2.27 N HETATM 293 CA DBB A 20 -2.128 -5.048 -1.268 1.00 2.37 C HETATM 294 C DBB A 20 -3.073 -5.296 -0.090 1.00 2.35 C HETATM 295 O DBB A 20 -3.843 -6.259 -0.095 1.00 2.88 O HETATM 296 CB DBB A 20 -2.708 -3.944 -2.180 1.00 2.76 C HETATM 297 CG DBB A 20 -1.779 -3.757 -3.369 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.790 -3.464 -3.016 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.704 -4.693 -3.923 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.176 -2.980 -4.022 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.807 -3.010 -1.627 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.045 -5.955 -1.867 1.00 2.37 H new ATOM 304 N LEU A 21 -3.007 -4.436 0.905 1.00 2.48 N ATOM 305 CA LEU A 21 -3.838 -4.576 2.089 1.00 3.21 C ATOM 306 C LEU A 21 -5.100 -3.734 1.957 1.00 3.29 C ATOM 307 O LEU A 21 -5.078 -2.521 2.183 1.00 3.73 O ATOM 308 CB LEU A 21 -3.060 -4.176 3.345 1.00 4.09 C ATOM 309 CG LEU A 21 -3.812 -4.373 4.661 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.127 -5.844 4.885 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.000 -3.823 5.817 1.00 5.81 C ATOM 0 H LEU A 21 -2.384 -3.628 0.920 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.127 -5.623 2.182 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.137 -4.754 3.382 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.776 -3.127 3.260 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.754 -3.827 4.605 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.662 -5.962 5.827 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.746 -6.212 4.067 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.198 -6.413 4.922 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.547 -3.970 6.748 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.045 -4.345 5.871 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -2.824 -2.758 5.664 1.00 5.81 H new HETATM 323 N DBB A 22 -6.192 -4.377 1.574 1.00 3.32 N HETATM 324 CA DBB A 22 -7.478 -3.705 1.452 1.00 3.70 C HETATM 325 C DBB A 22 -7.585 -2.982 0.103 1.00 3.47 C HETATM 326 O DBB A 22 -8.427 -2.101 -0.084 1.00 4.09 O HETATM 327 CB DBB A 22 -8.640 -4.709 1.640 1.00 4.22 C HETATM 328 CG DBB A 22 -9.181 -4.546 3.051 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.388 -4.750 3.771 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.540 -3.526 3.187 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.003 -5.244 3.208 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.291 -5.729 1.482 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.551 -2.957 2.241 1.00 3.70 H new ATOM 335 N CYS A 23 -6.708 -3.345 -0.823 1.00 3.04 N ATOM 336 CA CYS A 23 -6.675 -2.714 -2.134 1.00 3.51 C ATOM 337 C CYS A 23 -7.571 -3.470 -3.111 1.00 4.08 C ATOM 338 O CYS A 23 -8.278 -2.870 -3.921 1.00 4.80 O ATOM 339 CB CYS A 23 -5.238 -2.662 -2.660 1.00 3.47 C ATOM 340 SG CYS A 23 -4.422 -4.268 -2.690 1.00 3.21 S ATOM 0 H CYS A 23 -6.008 -4.075 -0.689 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.049 -1.695 -2.040 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.244 -2.248 -3.668 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.657 -1.980 -2.039 1.00 3.47 H new ATOM 345 N GLY A 24 -7.548 -4.788 -3.008 1.00 4.12 N ATOM 346 CA GLY A 24 -8.386 -5.626 -3.834 1.00 5.01 C ATOM 347 C GLY A 24 -9.274 -6.499 -2.992 1.00 5.20 C ATOM 348 O GLY A 24 -9.134 -7.723 -2.969 1.00 5.95 O ATOM 0 H GLY A 24 -6.953 -5.299 -2.355 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.997 -5.003 -4.488 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.763 -6.248 -4.477 1.00 5.01 H new ATOM 352 N CYS A 25 -10.175 -5.862 -2.264 1.00 4.80 N ATOM 353 CA CYS A 25 -11.008 -6.554 -1.298 1.00 5.27 C ATOM 354 C CYS A 25 -12.454 -6.065 -1.362 1.00 5.75 C ATOM 355 O CYS A 25 -12.718 -4.901 -1.672 1.00 5.70 O ATOM 356 CB CYS A 25 -10.437 -6.327 0.090 1.00 5.09 C ATOM 357 SG CYS A 25 -9.958 -4.611 0.387 1.00 4.54 S ATOM 0 H CYS A 25 -10.348 -4.859 -2.325 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.012 -7.619 -1.531 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.176 -6.626 0.834 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.568 -6.970 0.228 1.00 5.09 H new ATOM 362 N HIS A 26 -13.382 -6.966 -1.095 1.00 6.47 N ATOM 363 CA HIS A 26 -14.791 -6.616 -0.996 1.00 7.10 C ATOM 364 C HIS A 26 -15.226 -6.648 0.455 1.00 7.73 C ATOM 365 O HIS A 26 -15.426 -7.720 1.025 1.00 8.28 O ATOM 366 CB HIS A 26 -15.658 -7.565 -1.821 1.00 7.46 C ATOM 367 CG HIS A 26 -15.603 -7.296 -3.295 1.00 7.74 C ATOM 368 ND1 HIS A 26 -14.965 -8.124 -4.189 1.00 8.20 N ATOM 369 CD2 HIS A 26 -16.131 -6.290 -4.028 1.00 7.97 C ATOM 370 CE1 HIS A 26 -15.107 -7.638 -5.411 1.00 8.66 C ATOM 371 NE2 HIS A 26 -15.811 -6.525 -5.339 1.00 8.54 N ATOM 0 H HIS A 26 -13.184 -7.955 -0.941 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.920 -5.610 -1.394 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -15.339 -8.590 -1.635 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -16.691 -7.486 -1.484 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -16.701 -5.454 -3.649 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -14.713 -8.078 -6.315 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -16.074 -5.936 -6.129 1.00 8.54 H new ATOM 380 N PHE A 27 -15.348 -5.473 1.051 1.00 7.89 N ATOM 381 CA PHE A 27 -15.700 -5.365 2.455 1.00 8.71 C ATOM 382 C PHE A 27 -16.847 -4.383 2.641 1.00 9.22 C ATOM 383 O PHE A 27 -16.839 -3.281 2.090 1.00 9.22 O ATOM 384 CB PHE A 27 -14.479 -4.942 3.288 1.00 8.94 C ATOM 385 CG PHE A 27 -13.900 -3.605 2.906 1.00 9.29 C ATOM 386 CD1 PHE A 27 -13.021 -3.494 1.844 1.00 9.55 C ATOM 387 CD2 PHE A 27 -14.230 -2.461 3.620 1.00 9.62 C ATOM 388 CE1 PHE A 27 -12.486 -2.270 1.496 1.00 10.15 C ATOM 389 CE2 PHE A 27 -13.696 -1.236 3.269 1.00 10.22 C ATOM 390 CZ PHE A 27 -12.835 -1.134 2.209 1.00 10.49 C ATOM 0 H PHE A 27 -15.208 -4.579 0.581 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.027 -6.344 2.806 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -14.764 -4.914 4.340 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -13.704 -5.702 3.187 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -12.750 -4.375 1.281 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -14.910 -2.529 4.457 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -11.796 -2.198 0.668 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -13.959 -0.354 3.834 1.00 10.22 H new ATOM 0 HZ PHE A 27 -12.430 -0.173 1.930 1.00 10.49 H new HETATM 400 N DBU A 28 -17.848 -4.804 3.399 1.00 9.89 N HETATM 401 CA DBU A 28 -18.884 -3.962 3.679 1.00 10.57 C HETATM 402 CB DBU A 28 -20.054 -4.080 3.024 1.00 10.98 C HETATM 403 CG DBU A 28 -20.200 -5.142 1.976 1.00 10.75 C HETATM 404 C DBU A 28 -18.731 -2.891 4.745 1.00 11.11 C HETATM 405 O DBU A 28 -18.144 -3.138 5.801 1.00 11.49 O HETATM 0 HG3 DBU A 28 -19.463 -4.980 1.189 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -20.041 -6.122 2.426 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -21.202 -5.097 1.550 1.00 10.75 H new HETATM 0 HB DBU A 28 -20.884 -3.412 3.253 1.00 10.98 H new ATOM 411 N GLY A 29 -19.229 -1.701 4.460 1.00 11.33 N ATOM 412 CA GLY A 29 -19.247 -0.649 5.450 1.00 12.06 C ATOM 413 C GLY A 29 -20.254 -0.952 6.540 1.00 12.60 C ATOM 414 O GLY A 29 -20.096 -0.537 7.688 1.00 12.81 O ATOM 0 H GLY A 29 -19.623 -1.444 3.555 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -18.254 -0.538 5.887 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -19.494 0.300 4.974 1.00 12.06 H new ATOM 418 N LYS A 30 -21.300 -1.673 6.157 1.00 13.01 N ATOM 419 CA LYS A 30 -22.300 -2.131 7.108 1.00 13.70 C ATOM 420 C LYS A 30 -22.121 -3.618 7.379 1.00 14.21 C ATOM 421 O LYS A 30 -21.956 -4.414 6.449 1.00 14.40 O ATOM 422 CB LYS A 30 -23.711 -1.880 6.572 1.00 14.03 C ATOM 423 CG LYS A 30 -24.786 -2.502 7.444 1.00 14.67 C ATOM 424 CD LYS A 30 -26.147 -2.491 6.776 1.00 14.85 C ATOM 425 CE LYS A 30 -27.166 -3.253 7.601 1.00 15.39 C ATOM 426 NZ LYS A 30 -26.749 -4.664 7.840 1.00 15.72 N ATOM 0 H LYS A 30 -21.477 -1.953 5.192 1.00 13.01 H new ATOM 0 HA LYS A 30 -22.169 -1.572 8.035 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -23.883 -0.806 6.501 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -23.789 -2.283 5.562 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -24.509 -3.529 7.682 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -24.843 -1.961 8.388 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -26.481 -1.462 6.640 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -26.072 -2.936 5.784 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -27.307 -2.750 8.558 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -28.128 -3.241 7.089 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -27.572 -5.222 8.145 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -26.364 -5.066 6.961 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -26.020 -4.690 8.581 1.00 15.72 H new ATOM 440 N LYS A 31 -22.139 -3.981 8.652 1.00 14.58 N ATOM 441 CA LYS A 31 -22.116 -5.373 9.037 1.00 15.24 C ATOM 442 C LYS A 31 -23.488 -5.991 8.790 1.00 15.53 C ATOM 443 O LYS A 31 -23.574 -6.962 8.019 1.00 15.77 O ATOM 444 CB LYS A 31 -21.723 -5.508 10.510 1.00 15.70 C ATOM 445 CG LYS A 31 -21.507 -6.948 10.947 1.00 16.08 C ATOM 446 CD LYS A 31 -21.084 -7.049 12.403 1.00 16.54 C ATOM 447 CE LYS A 31 -19.799 -6.282 12.671 1.00 17.12 C ATOM 448 NZ LYS A 31 -19.289 -6.513 14.045 1.00 17.62 N ATOM 449 OXT LYS A 31 -24.484 -5.462 9.335 1.00 15.66 O ATOM 0 H LYS A 31 -22.170 -3.326 9.433 1.00 14.58 H new ATOM 0 HA LYS A 31 -21.375 -5.902 8.437 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -20.809 -4.941 10.688 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -22.501 -5.061 11.129 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -22.427 -7.513 10.798 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -20.745 -7.407 10.317 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -21.879 -6.661 13.040 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -20.944 -8.097 12.669 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -19.041 -6.582 11.948 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -19.976 -5.216 12.524 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -18.412 -5.972 14.185 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -20.002 -6.203 14.736 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -19.095 -7.526 14.178 1.00 17.62 H new TER 463 LYS A 31