USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB1 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 12 DAL H : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -174:sc= 0.672 (180deg=0.589) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= -0.0284 (180deg=-0.249) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 1.01 (180deg=0.751) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc=-0.00874 (180deg=-0.109) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 7.797 4.374 -15.060 1.00 10.75 C HETATM 2 O 2OP A 1 8.339 3.855 -14.079 1.00 10.89 O HETATM 3 CB 2OP A 1 5.518 3.691 -15.834 1.00 11.39 C HETATM 4 OHN 2OP A 1 6.130 6.017 -15.617 1.00 11.41 O HETATM 5 CA 2OP A 1 6.316 4.716 -15.045 1.00 11.16 C HETATM 0 HHN 2OP A 1 5.176 6.243 -15.612 1.00 11.41 H new HETATM 0 HB3 2OP A 1 5.865 3.677 -16.867 1.00 11.39 H new HETATM 0 HB2 2OP A 1 5.655 2.704 -15.392 1.00 11.39 H new HETATM 0 HB1 2OP A 1 4.461 3.956 -15.810 1.00 11.39 H new HETATM 0 HA 2OP A 1 5.961 4.707 -14.014 1.00 11.16 H new ATOM 11 N ALA A 2 8.450 4.678 -16.166 1.00 10.47 N ATOM 12 CA ALA A 2 9.879 4.448 -16.293 1.00 10.32 C ATOM 13 C ALA A 2 10.654 5.550 -15.589 1.00 9.54 C ATOM 14 O ALA A 2 11.710 5.310 -15.002 1.00 9.39 O ATOM 15 CB ALA A 2 10.277 4.371 -17.758 1.00 10.73 C ATOM 0 H ALA A 2 8.013 5.086 -16.992 1.00 10.47 H new ATOM 0 HA ALA A 2 10.121 3.496 -15.821 1.00 10.32 H new ATOM 0 HB1 ALA A 2 11.351 4.198 -17.835 1.00 10.73 H new ATOM 0 HB2 ALA A 2 9.742 3.551 -18.238 1.00 10.73 H new ATOM 0 HB3 ALA A 2 10.024 5.308 -18.254 1.00 10.73 H new HETATM 21 N DHA A 3 10.117 6.762 -15.653 1.00 9.30 N HETATM 22 CA DHA A 3 10.702 7.797 -14.990 1.00 8.83 C HETATM 23 CB DHA A 3 11.582 8.584 -15.617 1.00 9.43 C HETATM 24 C DHA A 3 10.352 8.072 -13.540 1.00 7.89 C HETATM 25 O DHA A 3 10.895 7.447 -12.624 1.00 7.61 O HETATM 0 HB2 DHA A 3 12.049 9.412 -15.084 1.00 9.43 H new HETATM 0 HB1 DHA A 3 11.832 8.398 -16.661 1.00 9.43 H new ATOM 29 N ILE A 4 9.423 8.990 -13.329 1.00 7.68 N ATOM 30 CA ILE A 4 9.005 9.359 -11.996 1.00 7.07 C ATOM 31 C ILE A 4 7.639 8.756 -11.662 1.00 6.34 C ATOM 32 O ILE A 4 6.637 9.032 -12.325 1.00 6.50 O ATOM 33 CB ILE A 4 8.974 10.900 -11.803 1.00 7.70 C ATOM 34 CG1 ILE A 4 8.458 11.263 -10.402 1.00 8.23 C ATOM 35 CG2 ILE A 4 8.134 11.575 -12.879 1.00 8.17 C ATOM 36 CD1 ILE A 4 9.337 10.762 -9.280 1.00 9.02 C ATOM 0 H ILE A 4 8.943 9.495 -14.074 1.00 7.68 H new ATOM 0 HA ILE A 4 9.745 8.952 -11.307 1.00 7.07 H new ATOM 0 HB ILE A 4 9.996 11.268 -11.898 1.00 7.70 H new ATOM 0 HG12 ILE A 4 8.371 12.347 -10.327 1.00 8.23 H new ATOM 0 HG13 ILE A 4 7.456 10.853 -10.277 1.00 8.23 H new ATOM 0 HG21 ILE A 4 8.132 12.653 -12.716 1.00 8.17 H new ATOM 0 HG22 ILE A 4 8.556 11.357 -13.860 1.00 8.17 H new ATOM 0 HG23 ILE A 4 7.112 11.199 -12.832 1.00 8.17 H new ATOM 0 HD11 ILE A 4 8.908 11.057 -8.322 1.00 9.02 H new ATOM 0 HD12 ILE A 4 9.404 9.675 -9.328 1.00 9.02 H new ATOM 0 HD13 ILE A 4 10.334 11.192 -9.379 1.00 9.02 H new ATOM 48 N VAL A 5 7.620 7.892 -10.664 1.00 5.86 N ATOM 49 CA VAL A 5 6.378 7.341 -10.148 1.00 5.39 C ATOM 50 C VAL A 5 6.103 7.927 -8.765 1.00 4.84 C ATOM 51 O VAL A 5 6.749 7.555 -7.788 1.00 5.05 O ATOM 52 CB VAL A 5 6.414 5.801 -10.064 1.00 5.80 C ATOM 53 CG1 VAL A 5 5.089 5.260 -9.546 1.00 6.13 C ATOM 54 CG2 VAL A 5 6.736 5.199 -11.418 1.00 6.12 C ATOM 0 H VAL A 5 8.458 7.554 -10.190 1.00 5.86 H new ATOM 0 HA VAL A 5 5.580 7.610 -10.840 1.00 5.39 H new ATOM 0 HB VAL A 5 7.200 5.518 -9.364 1.00 5.80 H new ATOM 0 HG11 VAL A 5 5.135 4.172 -9.494 1.00 6.13 H new ATOM 0 HG12 VAL A 5 4.895 5.663 -8.552 1.00 6.13 H new ATOM 0 HG13 VAL A 5 4.286 5.557 -10.220 1.00 6.13 H new ATOM 0 HG21 VAL A 5 6.757 4.112 -11.337 1.00 6.12 H new ATOM 0 HG22 VAL A 5 5.973 5.495 -12.138 1.00 6.12 H new ATOM 0 HG23 VAL A 5 7.710 5.557 -11.753 1.00 6.12 H new ATOM 64 N LYS A 6 5.132 8.834 -8.715 1.00 4.59 N ATOM 65 CA LYS A 6 4.849 9.641 -7.521 1.00 4.51 C ATOM 66 C LYS A 6 4.479 8.789 -6.310 1.00 4.14 C ATOM 67 O LYS A 6 4.530 9.252 -5.168 1.00 4.24 O ATOM 68 CB LYS A 6 3.723 10.632 -7.838 1.00 4.97 C ATOM 69 CG LYS A 6 3.433 11.618 -6.723 1.00 5.35 C ATOM 70 CD LYS A 6 2.245 12.497 -7.058 1.00 5.83 C ATOM 71 CE LYS A 6 1.932 13.466 -5.934 1.00 6.35 C ATOM 72 NZ LYS A 6 0.704 14.251 -6.213 1.00 7.12 N ATOM 0 H LYS A 6 4.514 9.035 -9.501 1.00 4.59 H new ATOM 0 HA LYS A 6 5.761 10.177 -7.258 1.00 4.51 H new ATOM 0 HB2 LYS A 6 3.985 11.186 -8.739 1.00 4.97 H new ATOM 0 HB3 LYS A 6 2.814 10.073 -8.060 1.00 4.97 H new ATOM 0 HG2 LYS A 6 3.237 11.076 -5.798 1.00 5.35 H new ATOM 0 HG3 LYS A 6 4.310 12.241 -6.548 1.00 5.35 H new ATOM 0 HD2 LYS A 6 2.450 13.054 -7.972 1.00 5.83 H new ATOM 0 HD3 LYS A 6 1.373 11.872 -7.254 1.00 5.83 H new ATOM 0 HE2 LYS A 6 1.808 12.915 -5.002 1.00 6.35 H new ATOM 0 HE3 LYS A 6 2.774 14.144 -5.793 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 0.522 14.902 -5.423 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 0.832 14.796 -7.089 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -0.104 13.605 -6.322 1.00 7.12 H new HETATM 86 N DBU A 7 4.120 7.547 -6.569 1.00 4.16 N HETATM 87 CA DBU A 7 3.782 6.698 -5.547 1.00 4.09 C HETATM 88 CB DBU A 7 2.496 6.357 -5.353 1.00 4.81 C HETATM 89 CG DBU A 7 1.456 6.916 -6.277 1.00 5.68 C HETATM 90 C DBU A 7 4.850 6.143 -4.606 1.00 3.54 C HETATM 91 O DBU A 7 4.952 4.931 -4.413 1.00 3.86 O HETATM 0 HG3 DBU A 7 1.465 8.004 -6.219 1.00 5.68 H new HETATM 0 HG2 DBU A 7 1.673 6.606 -7.299 1.00 5.68 H new HETATM 0 HG1 DBU A 7 0.473 6.545 -5.986 1.00 5.68 H new HETATM 0 HB DBU A 7 2.215 5.687 -4.540 1.00 4.81 H new HETATM 97 N DBU A 8 5.652 7.045 -4.055 1.00 3.20 N HETATM 98 CA DBU A 8 6.609 6.674 -3.149 1.00 3.28 C HETATM 99 CB DBU A 8 6.709 7.331 -1.986 1.00 4.07 C HETATM 100 CG DBU A 8 5.763 8.455 -1.707 1.00 4.67 C HETATM 101 C DBU A 8 7.577 5.535 -3.438 1.00 3.03 C HETATM 102 O DBU A 8 8.267 5.523 -4.463 1.00 3.43 O HETATM 0 HG3 DBU A 8 5.880 9.226 -2.468 1.00 4.67 H new HETATM 0 HG2 DBU A 8 4.739 8.081 -1.723 1.00 4.67 H new HETATM 0 HG1 DBU A 8 5.979 8.878 -0.726 1.00 4.67 H new HETATM 0 HB DBU A 8 7.467 7.051 -1.255 1.00 4.07 H new HETATM 0 H DBU A 8 5.021 7.817 -3.842 1.00 3.20 H new ATOM 108 N ILE A 9 7.579 4.566 -2.545 1.00 2.97 N ATOM 109 CA ILE A 9 8.549 3.485 -2.576 1.00 3.26 C ATOM 110 C ILE A 9 7.952 2.219 -3.186 1.00 2.87 C ATOM 111 O ILE A 9 6.804 1.865 -2.918 1.00 3.04 O ATOM 112 CB ILE A 9 9.079 3.180 -1.147 1.00 4.20 C ATOM 113 CG1 ILE A 9 10.050 1.998 -1.168 1.00 4.95 C ATOM 114 CG2 ILE A 9 7.928 2.914 -0.178 1.00 4.84 C ATOM 115 CD1 ILE A 9 10.631 1.657 0.187 1.00 5.93 C ATOM 0 H ILE A 9 6.910 4.504 -1.777 1.00 2.97 H new ATOM 0 HA ILE A 9 9.380 3.811 -3.202 1.00 3.26 H new ATOM 0 HB ILE A 9 9.618 4.060 -0.796 1.00 4.20 H new ATOM 0 HG12 ILE A 9 9.533 1.123 -1.561 1.00 4.95 H new ATOM 0 HG13 ILE A 9 10.865 2.222 -1.856 1.00 4.95 H new ATOM 0 HG21 ILE A 9 8.329 2.704 0.814 1.00 4.84 H new ATOM 0 HG22 ILE A 9 7.283 3.791 -0.130 1.00 4.84 H new ATOM 0 HG23 ILE A 9 7.351 2.057 -0.525 1.00 4.84 H new ATOM 0 HD11 ILE A 9 11.309 0.809 0.089 1.00 5.93 H new ATOM 0 HD12 ILE A 9 11.178 2.516 0.575 1.00 5.93 H new ATOM 0 HD13 ILE A 9 9.825 1.399 0.874 1.00 5.93 H new ATOM 127 N LYS A 10 8.733 1.556 -4.027 1.00 3.00 N ATOM 128 CA LYS A 10 8.325 0.294 -4.627 1.00 3.16 C ATOM 129 C LYS A 10 9.189 -0.834 -4.071 1.00 2.99 C ATOM 130 O LYS A 10 10.308 -1.065 -4.537 1.00 3.33 O ATOM 131 CB LYS A 10 8.439 0.331 -6.153 1.00 4.04 C ATOM 132 CG LYS A 10 7.763 1.528 -6.809 1.00 4.71 C ATOM 133 CD LYS A 10 8.672 2.751 -6.823 1.00 5.57 C ATOM 134 CE LYS A 10 7.995 3.959 -7.448 1.00 6.49 C ATOM 135 NZ LYS A 10 6.842 4.443 -6.640 1.00 7.12 N ATOM 0 H LYS A 10 9.660 1.874 -4.311 1.00 3.00 H new ATOM 0 HA LYS A 10 7.278 0.121 -4.377 1.00 3.16 H new ATOM 0 HB2 LYS A 10 9.494 0.331 -6.426 1.00 4.04 H new ATOM 0 HB3 LYS A 10 8.005 -0.583 -6.559 1.00 4.04 H new ATOM 0 HG2 LYS A 10 7.481 1.272 -7.830 1.00 4.71 H new ATOM 0 HG3 LYS A 10 6.843 1.764 -6.274 1.00 4.71 H new ATOM 0 HD2 LYS A 10 8.971 2.991 -5.803 1.00 5.57 H new ATOM 0 HD3 LYS A 10 9.582 2.519 -7.376 1.00 5.57 H new ATOM 0 HE2 LYS A 10 8.722 4.764 -7.557 1.00 6.49 H new ATOM 0 HE3 LYS A 10 7.651 3.702 -8.450 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 6.351 5.202 -7.155 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 6.183 3.657 -6.470 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 7.186 4.809 -5.729 1.00 7.12 H new ATOM 149 N ALA A 11 8.687 -1.509 -3.051 1.00 3.02 N ATOM 150 CA ALA A 11 9.441 -2.565 -2.392 1.00 3.25 C ATOM 151 C ALA A 11 8.878 -3.934 -2.731 1.00 2.81 C ATOM 152 O ALA A 11 7.798 -4.306 -2.269 1.00 3.21 O ATOM 153 CB ALA A 11 9.439 -2.351 -0.888 1.00 4.37 C ATOM 0 H ALA A 11 7.759 -1.345 -2.660 1.00 3.02 H new ATOM 0 HA ALA A 11 10.468 -2.525 -2.754 1.00 3.25 H new ATOM 0 HB1 ALA A 11 10.006 -3.147 -0.406 1.00 4.37 H new ATOM 0 HB2 ALA A 11 9.896 -1.389 -0.657 1.00 4.37 H new ATOM 0 HB3 ALA A 11 8.413 -2.363 -0.520 1.00 4.37 H new HETATM 159 N DAL A 12 9.607 -4.671 -3.550 1.00 2.53 N HETATM 160 CA DAL A 12 9.202 -6.003 -3.950 1.00 2.50 C HETATM 161 C DAL A 12 9.858 -6.366 -5.274 1.00 2.71 C HETATM 162 O DAL A 12 11.071 -6.577 -5.333 1.00 3.27 O HETATM 163 CB DAL A 12 9.567 -7.027 -2.869 1.00 2.64 C HETATM 0 HB3 DAL A 12 10.645 -7.019 -2.710 1.00 2.64 H new HETATM 0 HB2 DAL A 12 9.061 -6.770 -1.938 1.00 2.64 H new HETATM 0 HA DAL A 12 8.119 -6.018 -4.077 1.00 2.50 H new ATOM 168 N LYS A 13 9.045 -6.430 -6.328 1.00 3.03 N ATOM 169 CA LYS A 13 9.522 -6.705 -7.683 1.00 3.96 C ATOM 170 C LYS A 13 10.193 -8.084 -7.758 1.00 4.18 C ATOM 171 O LYS A 13 11.004 -8.355 -8.643 1.00 4.91 O ATOM 172 CB LYS A 13 10.482 -5.595 -8.137 1.00 4.62 C ATOM 173 CG LYS A 13 10.767 -5.600 -9.636 1.00 5.29 C ATOM 174 CD LYS A 13 11.670 -4.447 -10.034 1.00 5.91 C ATOM 175 CE LYS A 13 12.004 -4.498 -11.514 1.00 6.40 C ATOM 176 NZ LYS A 13 12.794 -5.708 -11.863 1.00 7.20 N ATOM 0 H LYS A 13 8.036 -6.293 -6.266 1.00 3.03 H new ATOM 0 HA LYS A 13 8.667 -6.719 -8.359 1.00 3.96 H new ATOM 0 HB2 LYS A 13 10.061 -4.628 -7.860 1.00 4.62 H new ATOM 0 HB3 LYS A 13 11.423 -5.699 -7.598 1.00 4.62 H new ATOM 0 HG2 LYS A 13 11.236 -6.544 -9.915 1.00 5.29 H new ATOM 0 HG3 LYS A 13 9.828 -5.535 -10.186 1.00 5.29 H new ATOM 0 HD2 LYS A 13 11.181 -3.501 -9.801 1.00 5.91 H new ATOM 0 HD3 LYS A 13 12.589 -4.483 -9.449 1.00 5.91 H new ATOM 0 HE2 LYS A 13 11.082 -4.487 -12.095 1.00 6.40 H new ATOM 0 HE3 LYS A 13 12.566 -3.606 -11.790 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 13.216 -5.587 -12.806 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 13.549 -5.844 -11.161 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 12.171 -6.540 -11.867 1.00 7.20 H new ATOM 190 N LYS A 14 9.830 -8.961 -6.832 1.00 3.94 N ATOM 191 CA LYS A 14 10.361 -10.317 -6.802 1.00 4.48 C ATOM 192 C LYS A 14 9.469 -11.216 -5.949 1.00 3.90 C ATOM 193 O LYS A 14 9.794 -11.547 -4.816 1.00 3.93 O ATOM 194 CB LYS A 14 11.817 -10.337 -6.303 1.00 5.45 C ATOM 195 CG LYS A 14 12.029 -9.689 -4.940 1.00 6.19 C ATOM 196 CD LYS A 14 13.504 -9.603 -4.587 1.00 7.27 C ATOM 197 CE LYS A 14 14.234 -8.609 -5.473 1.00 8.18 C ATOM 198 NZ LYS A 14 13.707 -7.228 -5.305 1.00 8.73 N ATOM 0 H LYS A 14 9.165 -8.755 -6.086 1.00 3.94 H new ATOM 0 HA LYS A 14 10.364 -10.706 -7.820 1.00 4.48 H new ATOM 0 HB2 LYS A 14 12.157 -11.372 -6.256 1.00 5.45 H new ATOM 0 HB3 LYS A 14 12.445 -9.828 -7.034 1.00 5.45 H new ATOM 0 HG2 LYS A 14 11.595 -8.689 -4.940 1.00 6.19 H new ATOM 0 HG3 LYS A 14 11.504 -10.264 -4.177 1.00 6.19 H new ATOM 0 HD2 LYS A 14 13.612 -9.309 -3.543 1.00 7.27 H new ATOM 0 HD3 LYS A 14 13.961 -10.587 -4.690 1.00 7.27 H new ATOM 0 HE2 LYS A 14 15.298 -8.623 -5.236 1.00 8.18 H new ATOM 0 HE3 LYS A 14 14.136 -8.911 -6.516 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 14.295 -6.564 -5.848 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 12.727 -7.186 -5.651 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 13.730 -6.968 -4.298 1.00 8.73 H new ATOM 212 N LEU A 15 8.317 -11.574 -6.515 1.00 3.89 N ATOM 213 CA LEU A 15 7.334 -12.423 -5.836 1.00 3.83 C ATOM 214 C LEU A 15 6.783 -11.734 -4.583 1.00 3.02 C ATOM 215 O LEU A 15 6.370 -12.393 -3.625 1.00 3.44 O ATOM 216 CB LEU A 15 7.951 -13.781 -5.457 1.00 4.58 C ATOM 217 CG LEU A 15 8.454 -14.618 -6.637 1.00 5.64 C ATOM 218 CD1 LEU A 15 9.080 -15.914 -6.147 1.00 6.37 C ATOM 219 CD2 LEU A 15 7.322 -14.907 -7.615 1.00 6.32 C ATOM 0 H LEU A 15 8.038 -11.286 -7.453 1.00 3.89 H new ATOM 0 HA LEU A 15 6.511 -12.592 -6.530 1.00 3.83 H new ATOM 0 HB2 LEU A 15 8.783 -13.607 -4.774 1.00 4.58 H new ATOM 0 HB3 LEU A 15 7.207 -14.361 -4.911 1.00 4.58 H new ATOM 0 HG LEU A 15 9.219 -14.043 -7.160 1.00 5.64 H new ATOM 0 HD11 LEU A 15 9.431 -16.494 -7.001 1.00 6.37 H new ATOM 0 HD12 LEU A 15 9.921 -15.687 -5.492 1.00 6.37 H new ATOM 0 HD13 LEU A 15 8.337 -16.491 -5.597 1.00 6.37 H new ATOM 0 HD21 LEU A 15 7.702 -15.503 -8.445 1.00 6.32 H new ATOM 0 HD22 LEU A 15 6.532 -15.458 -7.105 1.00 6.32 H new ATOM 0 HD23 LEU A 15 6.921 -13.968 -7.996 1.00 6.32 H new ATOM 231 N CYS A 16 6.752 -10.410 -4.602 1.00 2.39 N ATOM 232 CA CYS A 16 6.257 -9.643 -3.466 1.00 2.19 C ATOM 233 C CYS A 16 4.794 -9.280 -3.674 1.00 2.67 C ATOM 234 O CYS A 16 4.442 -8.645 -4.672 1.00 3.24 O ATOM 235 CB CYS A 16 7.082 -8.371 -3.283 1.00 2.35 C ATOM 236 SG CYS A 16 8.857 -8.662 -3.160 1.00 2.48 S ATOM 0 H CYS A 16 7.063 -9.843 -5.391 1.00 2.39 H new ATOM 0 HA CYS A 16 6.349 -10.257 -2.570 1.00 2.19 H new ATOM 0 HB2 CYS A 16 6.891 -7.702 -4.122 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.745 -7.857 -2.383 1.00 2.35 H new ATOM 241 N ARG A 17 3.951 -9.686 -2.740 1.00 3.07 N ATOM 242 CA ARG A 17 2.523 -9.398 -2.809 1.00 3.96 C ATOM 243 C ARG A 17 2.054 -8.682 -1.545 1.00 4.14 C ATOM 244 O ARG A 17 0.879 -8.745 -1.182 1.00 4.92 O ATOM 245 CB ARG A 17 1.712 -10.687 -3.013 1.00 4.72 C ATOM 246 CG ARG A 17 1.929 -11.745 -1.943 1.00 4.91 C ATOM 247 CD ARG A 17 2.960 -12.779 -2.365 1.00 5.64 C ATOM 248 NE ARG A 17 2.468 -13.626 -3.456 1.00 6.08 N ATOM 249 CZ ARG A 17 2.944 -14.841 -3.732 1.00 6.71 C ATOM 250 NH1 ARG A 17 3.966 -15.340 -3.045 1.00 6.95 N ATOM 251 NH2 ARG A 17 2.402 -15.560 -4.699 1.00 7.35 N ATOM 0 H ARG A 17 4.231 -10.220 -1.918 1.00 3.07 H new ATOM 0 HA ARG A 17 2.357 -8.744 -3.665 1.00 3.96 H new ATOM 0 HB2 ARG A 17 0.652 -10.433 -3.045 1.00 4.72 H new ATOM 0 HB3 ARG A 17 1.968 -11.112 -3.984 1.00 4.72 H new ATOM 0 HG2 ARG A 17 2.254 -11.265 -1.020 1.00 4.91 H new ATOM 0 HG3 ARG A 17 0.983 -12.243 -1.728 1.00 4.91 H new ATOM 0 HD2 ARG A 17 3.873 -12.274 -2.681 1.00 5.64 H new ATOM 0 HD3 ARG A 17 3.220 -13.403 -1.510 1.00 5.64 H new ATOM 0 HE ARG A 17 1.715 -13.263 -4.040 1.00 6.08 H new ATOM 0 HH11 ARG A 17 4.394 -14.793 -2.298 1.00 6.95 H new ATOM 0 HH12 ARG A 17 4.322 -16.270 -3.264 1.00 6.95 H new ATOM 0 HH21 ARG A 17 1.619 -15.186 -5.235 1.00 7.35 H new ATOM 0 HH22 ARG A 17 2.767 -16.489 -4.909 1.00 7.35 H new ATOM 265 N GLY A 18 2.978 -7.991 -0.889 1.00 3.74 N ATOM 266 CA GLY A 18 2.668 -7.337 0.363 1.00 4.13 C ATOM 267 C GLY A 18 2.015 -5.983 0.186 1.00 3.47 C ATOM 268 O GLY A 18 1.498 -5.411 1.148 1.00 3.77 O ATOM 0 H GLY A 18 3.940 -7.873 -1.206 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.007 -7.978 0.946 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.585 -7.218 0.939 1.00 4.13 H new ATOM 272 N PHE A 19 2.030 -5.464 -1.021 1.00 2.98 N ATOM 273 CA PHE A 19 1.453 -4.155 -1.287 1.00 2.82 C ATOM 274 C PHE A 19 -0.012 -4.290 -1.681 1.00 2.44 C ATOM 275 O PHE A 19 -0.331 -4.688 -2.807 1.00 2.82 O ATOM 276 CB PHE A 19 2.233 -3.425 -2.377 1.00 3.43 C ATOM 277 CG PHE A 19 1.802 -1.998 -2.588 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.244 -1.001 -1.729 1.00 4.57 C ATOM 279 CD2 PHE A 19 0.957 -1.658 -3.632 1.00 4.44 C ATOM 280 CE1 PHE A 19 1.850 0.311 -1.914 1.00 5.44 C ATOM 281 CE2 PHE A 19 0.559 -0.347 -3.820 1.00 5.34 C ATOM 282 CZ PHE A 19 1.006 0.640 -2.958 1.00 5.79 C ATOM 0 H PHE A 19 2.434 -5.924 -1.837 1.00 2.98 H new ATOM 0 HA PHE A 19 1.516 -3.565 -0.373 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.293 -3.440 -2.123 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.123 -3.969 -3.315 1.00 3.43 H new ATOM 0 HD1 PHE A 19 2.901 -1.252 -0.910 1.00 4.57 H new ATOM 0 HD2 PHE A 19 0.605 -2.425 -4.306 1.00 4.44 H new ATOM 0 HE1 PHE A 19 2.202 1.080 -1.242 1.00 5.44 H new ATOM 0 HE2 PHE A 19 -0.099 -0.094 -4.638 1.00 5.34 H new ATOM 0 HZ PHE A 19 0.696 1.665 -3.101 1.00 5.79 H new HETATM 292 N DBB A 20 -0.897 -3.960 -0.760 1.00 2.27 N HETATM 293 CA DBB A 20 -2.330 -4.025 -1.019 1.00 2.37 C HETATM 294 C DBB A 20 -3.076 -4.731 0.095 1.00 2.35 C HETATM 295 O DBB A 20 -3.804 -5.693 -0.141 1.00 2.88 O HETATM 296 CB DBB A 20 -2.970 -2.632 -1.196 1.00 2.76 C HETATM 297 CG DBB A 20 -1.976 -1.549 -0.777 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.704 -1.690 0.269 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.082 -1.616 -1.397 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.433 -0.567 -0.904 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -3.876 -2.559 -0.595 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.419 -4.586 -1.949 1.00 2.37 H new HETATM 0 H DBB A 20 -0.514 -4.365 0.094 1.00 2.27 H new ATOM 304 N LEU A 21 -2.901 -4.245 1.313 1.00 2.48 N ATOM 305 CA LEU A 21 -3.738 -4.675 2.428 1.00 3.21 C ATOM 306 C LEU A 21 -5.134 -4.084 2.245 1.00 3.29 C ATOM 307 O LEU A 21 -5.461 -3.032 2.801 1.00 3.73 O ATOM 308 CB LEU A 21 -3.135 -4.237 3.765 1.00 4.09 C ATOM 309 CG LEU A 21 -3.953 -4.602 5.009 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.122 -6.109 5.135 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.295 -4.034 6.258 1.00 5.81 C ATOM 0 H LEU A 21 -2.191 -3.555 1.557 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.798 -5.763 2.440 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.144 -4.681 3.860 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.999 -3.156 3.745 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.945 -4.162 4.902 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.706 -6.336 6.027 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.639 -6.492 4.255 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.142 -6.580 5.214 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.886 -4.301 7.134 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.291 -4.445 6.359 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.236 -2.949 6.177 1.00 5.81 H new HETATM 323 N DBB A 22 -5.940 -4.751 1.440 1.00 3.32 N HETATM 324 CA DBB A 22 -7.266 -4.262 1.099 1.00 3.70 C HETATM 325 C DBB A 22 -7.245 -3.562 -0.263 1.00 3.47 C HETATM 326 O DBB A 22 -8.044 -2.665 -0.523 1.00 4.09 O HETATM 327 CB DBB A 22 -8.300 -5.408 1.083 1.00 4.22 C HETATM 328 CG DBB A 22 -8.122 -6.244 2.348 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.113 -6.656 2.373 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.279 -5.616 3.225 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -8.846 -7.058 2.351 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.163 -6.028 0.197 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.561 -3.545 1.866 1.00 3.70 H new ATOM 335 N CYS A 23 -6.313 -3.964 -1.125 1.00 3.04 N ATOM 336 CA CYS A 23 -6.220 -3.400 -2.473 1.00 3.51 C ATOM 337 C CYS A 23 -7.303 -3.973 -3.380 1.00 4.08 C ATOM 338 O CYS A 23 -7.737 -3.331 -4.339 1.00 4.80 O ATOM 339 CB CYS A 23 -4.845 -3.673 -3.095 1.00 3.47 C ATOM 340 SG CYS A 23 -3.646 -2.348 -2.856 1.00 3.21 S ATOM 0 H CYS A 23 -5.613 -4.676 -0.916 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.361 -2.323 -2.381 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -4.443 -4.592 -2.669 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.971 -3.845 -4.164 1.00 3.47 H new ATOM 345 N GLY A 24 -7.732 -5.184 -3.061 1.00 4.12 N ATOM 346 CA GLY A 24 -8.733 -5.851 -3.875 1.00 5.01 C ATOM 347 C GLY A 24 -9.866 -6.415 -3.047 1.00 5.20 C ATOM 348 O GLY A 24 -10.311 -7.542 -3.270 1.00 5.95 O ATOM 0 H GLY A 24 -7.407 -5.718 -2.255 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.134 -5.146 -4.603 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -8.262 -6.657 -4.438 1.00 5.01 H new ATOM 352 N CYS A 25 -10.338 -5.635 -2.085 1.00 4.80 N ATOM 353 CA CYS A 25 -11.415 -6.068 -1.214 1.00 5.27 C ATOM 354 C CYS A 25 -12.529 -5.033 -1.198 1.00 5.75 C ATOM 355 O CYS A 25 -12.310 -3.871 -1.556 1.00 5.70 O ATOM 356 CB CYS A 25 -10.881 -6.289 0.194 1.00 5.09 C ATOM 357 SG CYS A 25 -10.021 -4.854 0.876 1.00 4.54 S ATOM 0 H CYS A 25 -9.989 -4.697 -1.890 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.821 -7.007 -1.592 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.710 -6.551 0.851 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.200 -7.140 0.186 1.00 5.09 H new ATOM 362 N HIS A 26 -13.726 -5.458 -0.822 1.00 6.47 N ATOM 363 CA HIS A 26 -14.841 -4.538 -0.651 1.00 7.10 C ATOM 364 C HIS A 26 -15.033 -4.241 0.823 1.00 7.73 C ATOM 365 O HIS A 26 -15.372 -5.132 1.602 1.00 8.28 O ATOM 366 CB HIS A 26 -16.130 -5.095 -1.258 1.00 7.46 C ATOM 367 CG HIS A 26 -16.182 -4.996 -2.756 1.00 7.74 C ATOM 368 ND1 HIS A 26 -16.779 -3.948 -3.413 1.00 8.20 N ATOM 369 CD2 HIS A 26 -15.721 -5.827 -3.713 1.00 7.97 C ATOM 370 CE1 HIS A 26 -16.682 -4.137 -4.714 1.00 8.66 C ATOM 371 NE2 HIS A 26 -16.044 -5.272 -4.930 1.00 8.54 N ATOM 0 H HIS A 26 -13.950 -6.434 -0.629 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.606 -3.614 -1.180 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -16.236 -6.140 -0.968 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -16.981 -4.559 -0.837 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -15.195 -6.757 -3.554 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -17.062 -3.473 -5.477 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -15.827 -5.670 -5.844 1.00 8.54 H new ATOM 380 N PHE A 27 -14.803 -2.992 1.194 1.00 7.89 N ATOM 381 CA PHE A 27 -14.823 -2.580 2.595 1.00 8.71 C ATOM 382 C PHE A 27 -16.197 -2.777 3.226 1.00 9.22 C ATOM 383 O PHE A 27 -17.231 -2.516 2.605 1.00 9.22 O ATOM 384 CB PHE A 27 -14.385 -1.119 2.721 1.00 8.94 C ATOM 385 CG PHE A 27 -12.979 -0.869 2.246 1.00 9.29 C ATOM 386 CD1 PHE A 27 -11.897 -1.436 2.902 1.00 9.62 C ATOM 387 CD2 PHE A 27 -12.739 -0.066 1.142 1.00 9.55 C ATOM 388 CE1 PHE A 27 -10.606 -1.208 2.472 1.00 10.22 C ATOM 389 CE2 PHE A 27 -11.449 0.168 0.701 1.00 10.15 C ATOM 390 CZ PHE A 27 -10.382 -0.406 1.366 1.00 10.49 C ATOM 0 H PHE A 27 -14.598 -2.237 0.540 1.00 7.89 H new ATOM 0 HA PHE A 27 -14.121 -3.215 3.136 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.070 -0.492 2.149 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -14.467 -0.812 3.764 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -12.067 -2.066 3.763 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -13.570 0.383 0.619 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -9.773 -1.653 2.996 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -11.276 0.797 -0.160 1.00 10.15 H new ATOM 0 HZ PHE A 27 -9.373 -0.229 1.023 1.00 10.49 H new HETATM 400 N DBU A 28 -16.183 -3.233 4.474 1.00 9.89 N HETATM 401 CA DBU A 28 -17.356 -3.466 5.138 1.00 10.57 C HETATM 402 CB DBU A 28 -17.865 -2.538 5.967 1.00 10.98 C HETATM 403 CG DBU A 28 -17.143 -1.236 6.141 1.00 10.75 C HETATM 404 C DBU A 28 -18.082 -4.795 4.974 1.00 11.11 C HETATM 405 O DBU A 28 -17.644 -5.818 5.512 1.00 11.49 O HETATM 0 HG3 DBU A 28 -16.142 -1.424 6.528 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -17.071 -0.729 5.179 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -17.691 -0.607 6.843 1.00 10.75 H new HETATM 0 HB DBU A 28 -18.792 -2.730 6.507 1.00 10.98 H new ATOM 411 N GLY A 29 -19.182 -4.786 4.233 1.00 11.33 N ATOM 412 CA GLY A 29 -19.941 -6.007 4.047 1.00 12.06 C ATOM 413 C GLY A 29 -21.186 -5.816 3.203 1.00 12.60 C ATOM 414 O GLY A 29 -22.034 -4.975 3.512 1.00 12.81 O ATOM 0 H GLY A 29 -19.560 -3.964 3.762 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -19.303 -6.755 3.577 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -20.228 -6.400 5.022 1.00 12.06 H new ATOM 418 N LYS A 30 -21.288 -6.605 2.143 1.00 13.01 N ATOM 419 CA LYS A 30 -22.455 -6.611 1.261 1.00 13.70 C ATOM 420 C LYS A 30 -22.773 -8.048 0.841 1.00 14.21 C ATOM 421 O LYS A 30 -22.277 -8.996 1.460 1.00 14.40 O ATOM 422 CB LYS A 30 -22.204 -5.727 0.029 1.00 14.03 C ATOM 423 CG LYS A 30 -22.410 -4.240 0.292 1.00 14.67 C ATOM 424 CD LYS A 30 -23.856 -3.935 0.652 1.00 14.85 C ATOM 425 CE LYS A 30 -24.079 -2.448 0.890 1.00 15.39 C ATOM 426 NZ LYS A 30 -23.867 -1.635 -0.336 1.00 15.72 N ATOM 0 H LYS A 30 -20.561 -7.264 1.866 1.00 13.01 H new ATOM 0 HA LYS A 30 -23.311 -6.202 1.798 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -21.184 -5.888 -0.321 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -22.870 -6.041 -0.775 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -21.756 -3.918 1.103 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -22.126 -3.670 -0.592 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -24.510 -4.277 -0.150 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -24.133 -4.492 1.547 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -25.094 -2.290 1.255 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -23.402 -2.103 1.672 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -24.192 -0.662 -0.168 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -22.855 -1.625 -0.575 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -24.405 -2.048 -1.124 1.00 15.72 H new ATOM 440 N LYS A 31 -23.612 -8.215 -0.162 1.00 14.58 N ATOM 441 CA LYS A 31 -23.892 -9.538 -0.693 1.00 15.24 C ATOM 442 C LYS A 31 -22.953 -9.846 -1.858 1.00 15.53 C ATOM 443 O LYS A 31 -23.413 -9.865 -3.020 1.00 15.77 O ATOM 444 CB LYS A 31 -25.352 -9.641 -1.151 1.00 15.70 C ATOM 445 CG LYS A 31 -26.347 -9.754 -0.008 1.00 16.08 C ATOM 446 CD LYS A 31 -26.176 -11.060 0.745 1.00 16.54 C ATOM 447 CE LYS A 31 -27.246 -11.228 1.809 1.00 17.12 C ATOM 448 NZ LYS A 31 -27.127 -12.524 2.531 1.00 17.62 N ATOM 449 OXT LYS A 31 -21.746 -10.044 -1.612 1.00 15.66 O ATOM 0 H LYS A 31 -24.111 -7.456 -0.625 1.00 14.58 H new ATOM 0 HA LYS A 31 -23.727 -10.269 0.099 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -25.598 -8.764 -1.749 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -25.459 -10.510 -1.801 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -26.214 -8.917 0.677 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -27.362 -9.687 -0.399 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -26.222 -11.894 0.045 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -25.190 -11.088 1.210 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -27.176 -10.409 2.524 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -28.230 -11.162 1.345 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -27.878 -12.593 3.247 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -27.220 -13.308 1.854 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -26.199 -12.578 2.997 1.00 17.62 H new TER 463 LYS A 31