USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 -0:sc= 0.129 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0741 (180deg=-0.43) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc=-0.00407 (180deg=-0.153) USER MOD Single : A 13 LYS NZ :NH3+ 151:sc= 1.52 (180deg=0.628) USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.0776 (180deg=-0.537) USER MOD Single : A 26 HIS : no HE2:sc= -0.178 K(o=-0.18,f=-0.77) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= 1.11 (180deg=0.8) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 29.639 -9.816 -5.859 1.00 10.75 C HETATM 2 O 2OP A 1 29.511 -8.819 -5.147 1.00 10.89 O HETATM 3 CB 2OP A 1 31.642 -10.478 -7.196 1.00 11.39 C HETATM 4 OHN 2OP A 1 30.564 -8.342 -7.518 1.00 11.41 O HETATM 5 CA 2OP A 1 30.327 -9.720 -7.212 1.00 11.16 C HETATM 0 HHN 2OP A 1 30.223 -7.782 -6.790 1.00 11.41 H new HETATM 0 HB3 2OP A 1 32.297 -10.054 -6.435 1.00 11.39 H new HETATM 0 HB2 2OP A 1 31.454 -11.527 -6.969 1.00 11.39 H new HETATM 0 HB1 2OP A 1 32.120 -10.398 -8.172 1.00 11.39 H new HETATM 0 HA 2OP A 1 29.685 -10.164 -7.973 1.00 11.16 H new ATOM 11 N ALA A 2 29.196 -11.011 -5.519 1.00 10.47 N ATOM 12 CA ALA A 2 28.561 -11.260 -4.238 1.00 10.32 C ATOM 13 C ALA A 2 29.409 -12.209 -3.412 1.00 9.54 C ATOM 14 O ALA A 2 29.897 -13.222 -3.913 1.00 9.39 O ATOM 15 CB ALA A 2 27.167 -11.831 -4.446 1.00 10.73 C ATOM 0 H ALA A 2 29.265 -11.833 -6.119 1.00 10.47 H new ATOM 0 HA ALA A 2 28.470 -10.317 -3.698 1.00 10.32 H new ATOM 0 HB1 ALA A 2 26.700 -12.014 -3.478 1.00 10.73 H new ATOM 0 HB2 ALA A 2 26.564 -11.121 -5.011 1.00 10.73 H new ATOM 0 HB3 ALA A 2 27.236 -12.768 -4.998 1.00 10.73 H new HETATM 21 N DHA A 3 29.588 -11.877 -2.137 1.00 9.30 N HETATM 22 CA DHA A 3 30.372 -12.662 -1.342 1.00 8.83 C HETATM 23 CB DHA A 3 31.647 -12.314 -1.123 1.00 9.43 C HETATM 24 C DHA A 3 29.819 -13.933 -0.715 1.00 7.89 C HETATM 25 O DHA A 3 29.309 -14.817 -1.411 1.00 7.61 O HETATM 0 HB2 DHA A 3 32.280 -12.935 -0.489 1.00 9.43 H new HETATM 0 HB1 DHA A 3 32.051 -11.410 -1.578 1.00 9.43 H new ATOM 29 N ILE A 4 29.899 -14.015 0.600 1.00 7.68 N ATOM 30 CA ILE A 4 29.492 -15.213 1.310 1.00 7.07 C ATOM 31 C ILE A 4 28.170 -14.994 2.036 1.00 6.34 C ATOM 32 O ILE A 4 28.139 -14.421 3.122 1.00 6.50 O ATOM 33 CB ILE A 4 30.569 -15.643 2.325 1.00 7.70 C ATOM 34 CG1 ILE A 4 31.931 -15.758 1.637 1.00 8.23 C ATOM 35 CG2 ILE A 4 30.187 -16.965 2.984 1.00 8.17 C ATOM 36 CD1 ILE A 4 33.076 -16.018 2.589 1.00 9.02 C ATOM 0 H ILE A 4 30.243 -13.265 1.199 1.00 7.68 H new ATOM 0 HA ILE A 4 29.364 -16.004 0.571 1.00 7.07 H new ATOM 0 HB ILE A 4 30.637 -14.882 3.102 1.00 7.70 H new ATOM 0 HG12 ILE A 4 31.890 -16.564 0.904 1.00 8.23 H new ATOM 0 HG13 ILE A 4 32.129 -14.837 1.088 1.00 8.23 H new ATOM 0 HG21 ILE A 4 30.959 -17.252 3.697 1.00 8.17 H new ATOM 0 HG22 ILE A 4 29.236 -16.851 3.505 1.00 8.17 H new ATOM 0 HG23 ILE A 4 30.092 -17.738 2.221 1.00 8.17 H new ATOM 0 HD11 ILE A 4 34.008 -16.087 2.027 1.00 9.02 H new ATOM 0 HD12 ILE A 4 33.145 -15.201 3.307 1.00 9.02 H new ATOM 0 HD13 ILE A 4 32.902 -16.954 3.120 1.00 9.02 H new ATOM 48 N VAL A 5 27.085 -15.440 1.402 1.00 5.86 N ATOM 49 CA VAL A 5 25.744 -15.382 1.985 1.00 5.39 C ATOM 50 C VAL A 5 25.247 -13.940 2.164 1.00 4.84 C ATOM 51 O VAL A 5 25.806 -13.150 2.927 1.00 5.05 O ATOM 52 CB VAL A 5 25.684 -16.119 3.352 1.00 5.80 C ATOM 53 CG1 VAL A 5 24.271 -16.119 3.906 1.00 6.13 C ATOM 54 CG2 VAL A 5 26.192 -17.547 3.213 1.00 6.12 C ATOM 0 H VAL A 5 27.111 -15.852 0.469 1.00 5.86 H new ATOM 0 HA VAL A 5 25.087 -15.886 1.276 1.00 5.39 H new ATOM 0 HB VAL A 5 26.328 -15.584 4.050 1.00 5.80 H new ATOM 0 HG11 VAL A 5 24.255 -16.641 4.863 1.00 6.13 H new ATOM 0 HG12 VAL A 5 23.936 -15.092 4.047 1.00 6.13 H new ATOM 0 HG13 VAL A 5 23.606 -16.625 3.206 1.00 6.13 H new ATOM 0 HG21 VAL A 5 26.142 -18.047 4.180 1.00 6.12 H new ATOM 0 HG22 VAL A 5 25.573 -18.085 2.495 1.00 6.12 H new ATOM 0 HG23 VAL A 5 27.225 -17.534 2.864 1.00 6.12 H new ATOM 64 N LYS A 6 24.177 -13.605 1.450 1.00 4.59 N ATOM 65 CA LYS A 6 23.553 -12.294 1.573 1.00 4.51 C ATOM 66 C LYS A 6 22.449 -12.336 2.621 1.00 4.14 C ATOM 67 O LYS A 6 21.647 -11.406 2.743 1.00 4.24 O ATOM 68 CB LYS A 6 22.980 -11.820 0.238 1.00 4.97 C ATOM 69 CG LYS A 6 24.037 -11.382 -0.759 1.00 5.35 C ATOM 70 CD LYS A 6 23.402 -10.750 -1.988 1.00 5.83 C ATOM 71 CE LYS A 6 24.448 -10.162 -2.918 1.00 6.35 C ATOM 72 NZ LYS A 6 25.241 -9.092 -2.257 1.00 7.12 N ATOM 0 H LYS A 6 23.724 -14.225 0.779 1.00 4.59 H new ATOM 0 HA LYS A 6 24.323 -11.587 1.882 1.00 4.51 H new ATOM 0 HB2 LYS A 6 22.391 -12.625 -0.201 1.00 4.97 H new ATOM 0 HB3 LYS A 6 22.298 -10.989 0.420 1.00 4.97 H new ATOM 0 HG2 LYS A 6 24.713 -10.668 -0.287 1.00 5.35 H new ATOM 0 HG3 LYS A 6 24.638 -12.241 -1.057 1.00 5.35 H new ATOM 0 HD2 LYS A 6 22.819 -11.500 -2.523 1.00 5.83 H new ATOM 0 HD3 LYS A 6 22.709 -9.968 -1.679 1.00 5.83 H new ATOM 0 HE2 LYS A 6 25.117 -10.953 -3.257 1.00 6.35 H new ATOM 0 HE3 LYS A 6 23.959 -9.757 -3.804 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 25.718 -8.516 -2.980 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 24.608 -8.487 -1.695 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 25.952 -9.523 -1.633 1.00 7.12 H new HETATM 86 N DBU A 7 22.423 -13.425 3.377 1.00 4.16 N HETATM 87 CA DBU A 7 21.488 -13.549 4.366 1.00 4.09 C HETATM 88 CB DBU A 7 21.815 -13.283 5.648 1.00 4.81 C HETATM 89 CG DBU A 7 23.215 -12.847 5.967 1.00 5.68 C HETATM 90 C DBU A 7 20.074 -13.998 4.040 1.00 3.54 C HETATM 91 O DBU A 7 19.687 -15.136 4.326 1.00 3.86 O HETATM 0 HG3 DBU A 7 23.916 -13.624 5.662 1.00 5.68 H new HETATM 0 HG2 DBU A 7 23.440 -11.925 5.431 1.00 5.68 H new HETATM 0 HG1 DBU A 7 23.307 -12.675 7.039 1.00 5.68 H new HETATM 0 HB DBU A 7 21.073 -13.383 6.440 1.00 4.81 H new HETATM 97 N DBU A 8 19.319 -13.112 3.401 1.00 3.20 N HETATM 98 CA DBU A 8 18.013 -13.404 3.142 1.00 3.28 C HETATM 99 CB DBU A 8 17.612 -13.680 1.891 1.00 4.07 C HETATM 100 CG DBU A 8 18.623 -13.664 0.782 1.00 4.67 C HETATM 101 C DBU A 8 17.010 -13.410 4.282 1.00 3.03 C HETATM 102 O DBU A 8 16.768 -14.450 4.901 1.00 3.43 O HETATM 0 HG3 DBU A 8 19.071 -12.673 0.712 1.00 4.67 H new HETATM 0 HG2 DBU A 8 19.400 -14.400 0.988 1.00 4.67 H new HETATM 0 HG1 DBU A 8 18.133 -13.908 -0.161 1.00 4.67 H new HETATM 0 HB DBU A 8 16.567 -13.912 1.684 1.00 4.07 H new ATOM 108 N ILE A 9 16.459 -12.240 4.570 1.00 2.97 N ATOM 109 CA ILE A 9 15.534 -12.075 5.687 1.00 3.26 C ATOM 110 C ILE A 9 14.373 -13.054 5.569 1.00 2.87 C ATOM 111 O ILE A 9 13.612 -13.015 4.605 1.00 3.04 O ATOM 112 CB ILE A 9 14.988 -10.634 5.756 1.00 4.20 C ATOM 113 CG1 ILE A 9 16.146 -9.639 5.883 1.00 4.95 C ATOM 114 CG2 ILE A 9 14.020 -10.477 6.918 1.00 4.84 C ATOM 115 CD1 ILE A 9 15.714 -8.187 5.871 1.00 5.93 C ATOM 0 H ILE A 9 16.637 -11.385 4.043 1.00 2.97 H new ATOM 0 HA ILE A 9 16.088 -12.280 6.603 1.00 3.26 H new ATOM 0 HB ILE A 9 14.445 -10.426 4.834 1.00 4.20 H new ATOM 0 HG12 ILE A 9 16.684 -9.840 6.809 1.00 4.95 H new ATOM 0 HG13 ILE A 9 16.847 -9.806 5.065 1.00 4.95 H new ATOM 0 HG21 ILE A 9 13.648 -9.453 6.946 1.00 4.84 H new ATOM 0 HG22 ILE A 9 13.183 -11.163 6.790 1.00 4.84 H new ATOM 0 HG23 ILE A 9 14.534 -10.702 7.853 1.00 4.84 H new ATOM 0 HD11 ILE A 9 16.590 -7.546 5.965 1.00 5.93 H new ATOM 0 HD12 ILE A 9 15.202 -7.967 4.934 1.00 5.93 H new ATOM 0 HD13 ILE A 9 15.038 -8.002 6.706 1.00 5.93 H new ATOM 127 N LYS A 10 14.250 -13.932 6.554 1.00 3.00 N ATOM 128 CA LYS A 10 13.196 -14.931 6.558 1.00 3.16 C ATOM 129 C LYS A 10 11.898 -14.306 7.052 1.00 2.99 C ATOM 130 O LYS A 10 11.923 -13.303 7.768 1.00 3.33 O ATOM 131 CB LYS A 10 13.590 -16.123 7.434 1.00 4.04 C ATOM 132 CG LYS A 10 14.903 -16.769 7.013 1.00 4.71 C ATOM 133 CD LYS A 10 15.221 -17.994 7.856 1.00 5.57 C ATOM 134 CE LYS A 10 16.574 -18.588 7.481 1.00 6.49 C ATOM 135 NZ LYS A 10 16.644 -18.991 6.055 1.00 7.12 N ATOM 0 H LYS A 10 14.870 -13.971 7.363 1.00 3.00 H new ATOM 0 HA LYS A 10 13.047 -15.295 5.541 1.00 3.16 H new ATOM 0 HB2 LYS A 10 13.670 -15.793 8.470 1.00 4.04 H new ATOM 0 HB3 LYS A 10 12.797 -16.870 7.398 1.00 4.04 H new ATOM 0 HG2 LYS A 10 14.848 -17.054 5.962 1.00 4.71 H new ATOM 0 HG3 LYS A 10 15.712 -16.044 7.105 1.00 4.71 H new ATOM 0 HD2 LYS A 10 15.221 -17.722 8.911 1.00 5.57 H new ATOM 0 HD3 LYS A 10 14.442 -18.744 7.720 1.00 5.57 H new ATOM 0 HE2 LYS A 10 17.357 -17.858 7.687 1.00 6.49 H new ATOM 0 HE3 LYS A 10 16.773 -19.456 8.110 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 17.504 -19.553 5.895 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 15.808 -19.561 5.814 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 16.669 -18.142 5.455 1.00 7.12 H new ATOM 149 N ALA A 11 10.776 -14.905 6.649 1.00 3.02 N ATOM 150 CA ALA A 11 9.442 -14.398 6.975 1.00 3.25 C ATOM 151 C ALA A 11 9.163 -13.070 6.265 1.00 2.81 C ATOM 152 O ALA A 11 10.051 -12.476 5.651 1.00 3.21 O ATOM 153 CB ALA A 11 9.259 -14.256 8.478 1.00 4.37 C ATOM 0 H ALA A 11 10.767 -15.756 6.087 1.00 3.02 H new ATOM 0 HA ALA A 11 8.718 -15.129 6.616 1.00 3.25 H new ATOM 0 HB1 ALA A 11 8.259 -13.877 8.689 1.00 4.37 H new ATOM 0 HB2 ALA A 11 9.387 -15.228 8.954 1.00 4.37 H new ATOM 0 HB3 ALA A 11 10.000 -13.560 8.871 1.00 4.37 H new HETATM 159 N DAL A 12 7.920 -12.624 6.335 1.00 2.53 N HETATM 160 CA DAL A 12 7.526 -11.368 5.718 1.00 2.50 C HETATM 161 C DAL A 12 7.254 -11.547 4.225 1.00 2.71 C HETATM 162 O DAL A 12 7.308 -10.593 3.454 1.00 3.27 O HETATM 163 CB DAL A 12 6.281 -10.817 6.406 1.00 2.64 C HETATM 0 HB2 DAL A 12 6.494 -10.647 7.461 1.00 2.64 H new HETATM 0 HB1 DAL A 12 5.993 -9.876 5.938 1.00 2.64 H new HETATM 0 HA DAL A 12 8.349 -10.663 5.834 1.00 2.50 H new HETATM 0 H DAL A 12 7.378 -13.003 7.112 1.00 2.53 H new ATOM 168 N LYS A 13 6.966 -12.780 3.831 1.00 3.03 N ATOM 169 CA LYS A 13 6.597 -13.069 2.450 1.00 3.96 C ATOM 170 C LYS A 13 5.184 -13.626 2.396 1.00 4.18 C ATOM 171 O LYS A 13 4.416 -13.318 1.478 1.00 4.91 O ATOM 172 CB LYS A 13 7.562 -14.071 1.803 1.00 4.62 C ATOM 173 CG LYS A 13 9.006 -13.609 1.758 1.00 5.29 C ATOM 174 CD LYS A 13 9.820 -14.221 2.888 1.00 5.91 C ATOM 175 CE LYS A 13 11.268 -13.769 2.835 1.00 6.40 C ATOM 176 NZ LYS A 13 11.410 -12.322 3.148 1.00 7.20 N ATOM 0 H LYS A 13 6.980 -13.594 4.445 1.00 3.03 H new ATOM 0 HA LYS A 13 6.651 -12.134 1.893 1.00 3.96 H new ATOM 0 HB2 LYS A 13 7.511 -15.012 2.351 1.00 4.62 H new ATOM 0 HB3 LYS A 13 7.227 -14.276 0.786 1.00 4.62 H new ATOM 0 HG2 LYS A 13 9.448 -13.883 0.800 1.00 5.29 H new ATOM 0 HG3 LYS A 13 9.044 -12.522 1.827 1.00 5.29 H new ATOM 0 HD2 LYS A 13 9.384 -13.939 3.846 1.00 5.91 H new ATOM 0 HD3 LYS A 13 9.774 -15.308 2.824 1.00 5.91 H new ATOM 0 HE2 LYS A 13 11.856 -14.353 3.543 1.00 6.40 H new ATOM 0 HE3 LYS A 13 11.674 -13.967 1.843 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 12.341 -12.149 3.577 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 11.324 -11.767 2.272 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 10.664 -12.036 3.814 1.00 7.20 H new ATOM 190 N LYS A 14 4.837 -14.423 3.395 1.00 3.94 N ATOM 191 CA LYS A 14 3.556 -15.107 3.428 1.00 4.48 C ATOM 192 C LYS A 14 2.440 -14.145 3.818 1.00 3.90 C ATOM 193 O LYS A 14 2.084 -14.036 4.989 1.00 3.93 O ATOM 194 CB LYS A 14 3.610 -16.289 4.404 1.00 5.45 C ATOM 195 CG LYS A 14 2.415 -17.227 4.324 1.00 6.19 C ATOM 196 CD LYS A 14 2.369 -17.959 2.996 1.00 7.27 C ATOM 197 CE LYS A 14 1.306 -19.042 2.998 1.00 8.18 C ATOM 198 NZ LYS A 14 1.582 -20.081 4.025 1.00 8.73 N ATOM 0 H LYS A 14 5.433 -14.612 4.201 1.00 3.94 H new ATOM 0 HA LYS A 14 3.344 -15.488 2.429 1.00 4.48 H new ATOM 0 HB2 LYS A 14 4.518 -16.861 4.213 1.00 5.45 H new ATOM 0 HB3 LYS A 14 3.685 -15.902 5.420 1.00 5.45 H new ATOM 0 HG2 LYS A 14 2.464 -17.951 5.138 1.00 6.19 H new ATOM 0 HG3 LYS A 14 1.495 -16.658 4.459 1.00 6.19 H new ATOM 0 HD2 LYS A 14 2.166 -17.249 2.194 1.00 7.27 H new ATOM 0 HD3 LYS A 14 3.343 -18.403 2.790 1.00 7.27 H new ATOM 0 HE2 LYS A 14 0.330 -18.594 3.187 1.00 8.18 H new ATOM 0 HE3 LYS A 14 1.258 -19.507 2.013 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 1.075 -20.955 3.779 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 2.604 -20.272 4.060 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 1.261 -19.744 4.955 1.00 8.73 H new ATOM 212 N LEU A 15 1.937 -13.410 2.828 1.00 3.89 N ATOM 213 CA LEU A 15 0.797 -12.506 2.996 1.00 3.83 C ATOM 214 C LEU A 15 1.121 -11.334 3.923 1.00 3.02 C ATOM 215 O LEU A 15 0.227 -10.583 4.312 1.00 3.44 O ATOM 216 CB LEU A 15 -0.425 -13.270 3.513 1.00 4.58 C ATOM 217 CG LEU A 15 -0.929 -14.397 2.612 1.00 5.64 C ATOM 218 CD1 LEU A 15 -2.098 -15.119 3.260 1.00 6.37 C ATOM 219 CD2 LEU A 15 -1.331 -13.850 1.245 1.00 6.32 C ATOM 0 H LEU A 15 2.311 -13.424 1.879 1.00 3.89 H new ATOM 0 HA LEU A 15 0.569 -12.092 2.014 1.00 3.83 H new ATOM 0 HB2 LEU A 15 -0.182 -13.690 4.489 1.00 4.58 H new ATOM 0 HB3 LEU A 15 -1.238 -12.560 3.665 1.00 4.58 H new ATOM 0 HG LEU A 15 -0.118 -15.112 2.473 1.00 5.64 H new ATOM 0 HD11 LEU A 15 -2.442 -15.918 2.603 1.00 6.37 H new ATOM 0 HD12 LEU A 15 -1.780 -15.544 4.212 1.00 6.37 H new ATOM 0 HD13 LEU A 15 -2.912 -14.414 3.431 1.00 6.37 H new ATOM 0 HD21 LEU A 15 -1.687 -14.666 0.617 1.00 6.32 H new ATOM 0 HD22 LEU A 15 -2.125 -13.113 1.367 1.00 6.32 H new ATOM 0 HD23 LEU A 15 -0.468 -13.379 0.773 1.00 6.32 H new ATOM 231 N CYS A 16 2.394 -11.161 4.253 1.00 2.39 N ATOM 232 CA CYS A 16 2.805 -10.085 5.151 1.00 2.19 C ATOM 233 C CYS A 16 3.789 -9.140 4.468 1.00 2.67 C ATOM 234 O CYS A 16 4.606 -8.493 5.117 1.00 3.24 O ATOM 235 CB CYS A 16 3.425 -10.673 6.419 1.00 2.35 C ATOM 236 SG CYS A 16 4.798 -11.804 6.120 1.00 2.48 S ATOM 0 H CYS A 16 3.158 -11.747 3.916 1.00 2.39 H new ATOM 0 HA CYS A 16 1.920 -9.508 5.419 1.00 2.19 H new ATOM 0 HB2 CYS A 16 3.774 -9.856 7.051 1.00 2.35 H new ATOM 0 HB3 CYS A 16 2.651 -11.200 6.977 1.00 2.35 H new ATOM 241 N ARG A 17 3.682 -9.023 3.145 1.00 3.07 N ATOM 242 CA ARG A 17 4.605 -8.178 2.393 1.00 3.96 C ATOM 243 C ARG A 17 4.160 -6.723 2.405 1.00 4.14 C ATOM 244 O ARG A 17 4.818 -5.856 1.833 1.00 4.92 O ATOM 245 CB ARG A 17 4.776 -8.675 0.953 1.00 4.72 C ATOM 246 CG ARG A 17 5.472 -10.024 0.858 1.00 4.91 C ATOM 247 CD ARG A 17 5.867 -10.358 -0.568 1.00 5.64 C ATOM 248 NE ARG A 17 4.709 -10.550 -1.439 1.00 6.08 N ATOM 249 CZ ARG A 17 4.477 -9.821 -2.536 1.00 6.71 C ATOM 250 NH1 ARG A 17 5.302 -8.834 -2.872 1.00 6.95 N ATOM 251 NH2 ARG A 17 3.420 -10.085 -3.295 1.00 7.35 N ATOM 0 H ARG A 17 2.976 -9.495 2.580 1.00 3.07 H new ATOM 0 HA ARG A 17 5.574 -8.241 2.889 1.00 3.96 H new ATOM 0 HB2 ARG A 17 3.795 -8.747 0.482 1.00 4.72 H new ATOM 0 HB3 ARG A 17 5.348 -7.939 0.388 1.00 4.72 H new ATOM 0 HG2 ARG A 17 6.361 -10.019 1.489 1.00 4.91 H new ATOM 0 HG3 ARG A 17 4.812 -10.801 1.243 1.00 4.91 H new ATOM 0 HD2 ARG A 17 6.489 -9.556 -0.967 1.00 5.64 H new ATOM 0 HD3 ARG A 17 6.474 -11.263 -0.571 1.00 5.64 H new ATOM 0 HE ARG A 17 4.040 -11.281 -1.197 1.00 6.08 H new ATOM 0 HH11 ARG A 17 6.116 -8.630 -2.292 1.00 6.95 H new ATOM 0 HH12 ARG A 17 5.121 -8.281 -3.710 1.00 6.95 H new ATOM 0 HH21 ARG A 17 2.786 -10.843 -3.041 1.00 7.35 H new ATOM 0 HH22 ARG A 17 3.242 -9.530 -4.132 1.00 7.35 H new ATOM 265 N GLY A 18 3.040 -6.472 3.058 1.00 3.74 N ATOM 266 CA GLY A 18 2.543 -5.113 3.225 1.00 4.13 C ATOM 267 C GLY A 18 1.844 -4.568 2.000 1.00 3.47 C ATOM 268 O GLY A 18 1.028 -3.649 2.091 1.00 3.77 O ATOM 0 H GLY A 18 2.454 -7.191 3.483 1.00 3.74 H new ATOM 0 HA2 GLY A 18 1.852 -5.089 4.068 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.377 -4.459 3.478 1.00 4.13 H new ATOM 272 N PHE A 19 2.168 -5.125 0.843 1.00 2.98 N ATOM 273 CA PHE A 19 1.607 -4.666 -0.411 1.00 2.82 C ATOM 274 C PHE A 19 0.251 -5.312 -0.659 1.00 2.44 C ATOM 275 O PHE A 19 0.118 -6.536 -0.618 1.00 2.82 O ATOM 276 CB PHE A 19 2.569 -4.982 -1.559 1.00 3.43 C ATOM 277 CG PHE A 19 2.112 -4.461 -2.895 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.202 -3.111 -3.196 1.00 4.57 C ATOM 279 CD2 PHE A 19 1.600 -5.323 -3.850 1.00 4.44 C ATOM 280 CE1 PHE A 19 1.784 -2.629 -4.417 1.00 5.44 C ATOM 281 CE2 PHE A 19 1.182 -4.846 -5.077 1.00 5.34 C ATOM 282 CZ PHE A 19 1.277 -3.498 -5.367 1.00 5.79 C ATOM 0 H PHE A 19 2.822 -5.902 0.750 1.00 2.98 H new ATOM 0 HA PHE A 19 1.465 -3.587 -0.357 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.546 -4.558 -1.329 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.698 -6.062 -1.626 1.00 3.43 H new ATOM 0 HD1 PHE A 19 2.605 -2.428 -2.463 1.00 4.57 H new ATOM 0 HD2 PHE A 19 1.527 -6.379 -3.633 1.00 4.44 H new ATOM 0 HE1 PHE A 19 1.852 -1.573 -4.633 1.00 5.44 H new ATOM 0 HE2 PHE A 19 0.780 -5.528 -5.812 1.00 5.34 H new ATOM 0 HZ PHE A 19 0.958 -3.125 -6.329 1.00 5.79 H new HETATM 292 N DBB A 20 -0.751 -4.484 -0.903 1.00 2.27 N HETATM 293 CA DBB A 20 -2.092 -4.965 -1.190 1.00 2.37 C HETATM 294 C DBB A 20 -2.872 -5.184 0.093 1.00 2.35 C HETATM 295 O DBB A 20 -3.380 -6.280 0.355 1.00 2.88 O HETATM 296 CB DBB A 20 -2.852 -3.971 -2.093 1.00 2.76 C HETATM 297 CG DBB A 20 -2.003 -3.687 -3.332 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.049 -3.256 -3.028 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.826 -4.617 -3.872 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.528 -2.985 -3.980 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -3.052 -3.046 -1.552 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.996 -5.916 -1.714 1.00 2.37 H new ATOM 304 N LEU A 21 -2.957 -4.147 0.913 1.00 2.48 N ATOM 305 CA LEU A 21 -3.691 -4.227 2.166 1.00 3.21 C ATOM 306 C LEU A 21 -5.095 -3.663 1.972 1.00 3.29 C ATOM 307 O LEU A 21 -5.303 -2.451 2.012 1.00 3.73 O ATOM 308 CB LEU A 21 -2.937 -3.470 3.270 1.00 4.09 C ATOM 309 CG LEU A 21 -3.333 -3.812 4.713 1.00 5.07 C ATOM 310 CD1 LEU A 21 -2.275 -3.312 5.682 1.00 5.72 C ATOM 311 CD2 LEU A 21 -4.680 -3.205 5.084 1.00 5.81 C ATOM 0 H LEU A 21 -2.526 -3.240 0.733 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.776 -5.269 2.473 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -1.871 -3.663 3.152 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -3.087 -2.401 3.117 1.00 4.09 H new ATOM 0 HG LEU A 21 -3.413 -4.897 4.780 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -2.569 -3.561 6.702 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -1.320 -3.785 5.454 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.176 -2.231 5.587 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -4.927 -3.468 6.112 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -4.629 -2.120 4.990 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -5.450 -3.591 4.416 1.00 5.81 H new HETATM 323 N DBB A 22 -6.045 -4.552 1.709 1.00 3.32 N HETATM 324 CA DBB A 22 -7.432 -4.159 1.499 1.00 3.70 C HETATM 325 C DBB A 22 -7.554 -3.323 0.230 1.00 3.47 C HETATM 326 O DBB A 22 -8.311 -2.354 0.173 1.00 4.09 O HETATM 327 CB DBB A 22 -8.356 -5.390 1.382 1.00 4.22 C HETATM 328 CG DBB A 22 -8.349 -6.132 2.714 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.333 -6.452 2.947 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.711 -5.470 3.501 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -8.998 -7.005 2.647 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.013 -6.046 0.582 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.741 -3.572 2.364 1.00 3.70 H new ATOM 335 N CYS A 23 -6.786 -3.693 -0.769 1.00 3.04 N ATOM 336 CA CYS A 23 -6.853 -3.030 -2.058 1.00 3.51 C ATOM 337 C CYS A 23 -7.838 -3.762 -2.953 1.00 4.08 C ATOM 338 O CYS A 23 -8.874 -3.219 -3.333 1.00 4.80 O ATOM 339 CB CYS A 23 -5.469 -2.980 -2.704 1.00 3.47 C ATOM 340 SG CYS A 23 -4.533 -4.512 -2.534 1.00 3.21 S ATOM 0 H CYS A 23 -6.105 -4.451 -0.717 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.196 -2.005 -1.918 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.581 -2.749 -3.763 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.899 -2.165 -2.258 1.00 3.47 H new ATOM 345 N GLY A 24 -7.524 -5.013 -3.257 1.00 4.12 N ATOM 346 CA GLY A 24 -8.423 -5.837 -4.035 1.00 5.01 C ATOM 347 C GLY A 24 -9.447 -6.516 -3.150 1.00 5.20 C ATOM 348 O GLY A 24 -9.597 -7.739 -3.177 1.00 5.95 O ATOM 0 H GLY A 24 -6.658 -5.473 -2.977 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.931 -5.223 -4.779 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.852 -6.590 -4.579 1.00 5.01 H new ATOM 352 N CYS A 25 -10.132 -5.723 -2.340 1.00 4.80 N ATOM 353 CA CYS A 25 -11.150 -6.245 -1.448 1.00 5.27 C ATOM 354 C CYS A 25 -12.336 -5.295 -1.369 1.00 5.75 C ATOM 355 O CYS A 25 -12.173 -4.075 -1.303 1.00 5.70 O ATOM 356 CB CYS A 25 -10.581 -6.491 -0.043 1.00 5.09 C ATOM 357 SG CYS A 25 -10.037 -5.002 0.809 1.00 4.54 S ATOM 0 H CYS A 25 -9.999 -4.713 -2.284 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.489 -7.198 -1.855 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.341 -6.984 0.563 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.739 -7.179 -0.120 1.00 5.09 H new ATOM 362 N HIS A 26 -13.521 -5.869 -1.411 1.00 6.47 N ATOM 363 CA HIS A 26 -14.759 -5.113 -1.296 1.00 7.10 C ATOM 364 C HIS A 26 -15.741 -5.915 -0.446 1.00 7.73 C ATOM 365 O HIS A 26 -16.912 -6.078 -0.794 1.00 8.28 O ATOM 366 CB HIS A 26 -15.343 -4.829 -2.686 1.00 7.46 C ATOM 367 CG HIS A 26 -16.427 -3.787 -2.697 1.00 7.74 C ATOM 368 ND1 HIS A 26 -17.773 -4.088 -2.624 1.00 8.20 N ATOM 369 CD2 HIS A 26 -16.357 -2.437 -2.804 1.00 7.97 C ATOM 370 CE1 HIS A 26 -18.478 -2.974 -2.674 1.00 8.66 C ATOM 371 NE2 HIS A 26 -17.644 -1.958 -2.784 1.00 8.54 N ATOM 0 H HIS A 26 -13.657 -6.873 -1.526 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.566 -4.153 -0.818 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.538 -4.507 -3.347 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.742 -5.757 -3.097 1.00 7.46 H new ATOM 0 HD1 HIS A 26 -18.162 -5.027 -2.544 1.00 8.20 H new ATOM 0 HD2 HIS A 26 -15.456 -1.848 -2.889 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -19.555 -2.906 -2.632 1.00 8.66 H new ATOM 380 N PHE A 27 -15.238 -6.435 0.653 1.00 7.89 N ATOM 381 CA PHE A 27 -16.031 -7.272 1.541 1.00 8.71 C ATOM 382 C PHE A 27 -16.848 -6.419 2.508 1.00 9.22 C ATOM 383 O PHE A 27 -16.776 -5.189 2.472 1.00 9.22 O ATOM 384 CB PHE A 27 -15.120 -8.215 2.330 1.00 8.94 C ATOM 385 CG PHE A 27 -14.282 -9.102 1.459 1.00 9.29 C ATOM 386 CD1 PHE A 27 -14.867 -10.109 0.711 1.00 9.62 C ATOM 387 CD2 PHE A 27 -12.911 -8.929 1.381 1.00 9.55 C ATOM 388 CE1 PHE A 27 -14.102 -10.928 -0.086 1.00 10.22 C ATOM 389 CE2 PHE A 27 -12.138 -9.745 0.583 1.00 10.15 C ATOM 390 CZ PHE A 27 -12.735 -10.746 -0.150 1.00 10.49 C ATOM 0 H PHE A 27 -14.275 -6.294 0.959 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.717 -7.859 0.930 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -14.465 -7.624 2.970 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -15.732 -8.835 2.985 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -15.936 -10.253 0.754 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -12.440 -8.144 1.953 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -14.570 -11.713 -0.661 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -11.069 -9.600 0.533 1.00 10.15 H new ATOM 0 HZ PHE A 27 -12.134 -11.389 -0.775 1.00 10.49 H new HETATM 400 N DBU A 28 -17.614 -7.081 3.362 1.00 9.89 N HETATM 401 CA DBU A 28 -18.391 -6.389 4.254 1.00 10.57 C HETATM 402 CB DBU A 28 -19.724 -6.347 4.092 1.00 10.98 C HETATM 403 CG DBU A 28 -20.338 -7.064 2.927 1.00 10.75 C HETATM 404 C DBU A 28 -17.757 -5.662 5.433 1.00 11.11 C HETATM 405 O DBU A 28 -17.928 -6.060 6.596 1.00 11.49 O HETATM 0 HG3 DBU A 28 -19.937 -6.658 1.998 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -20.104 -8.127 2.990 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -21.419 -6.929 2.945 1.00 10.75 H new HETATM 0 HB DBU A 28 -20.350 -5.800 4.797 1.00 10.98 H new ATOM 411 N GLY A 29 -17.016 -4.606 5.139 1.00 11.33 N ATOM 412 CA GLY A 29 -16.404 -3.800 6.180 1.00 12.06 C ATOM 413 C GLY A 29 -17.252 -2.591 6.504 1.00 12.60 C ATOM 414 O GLY A 29 -16.742 -1.481 6.654 1.00 12.81 O ATOM 0 H GLY A 29 -16.825 -4.288 4.189 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -16.268 -4.403 7.078 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -15.414 -3.477 5.859 1.00 12.06 H new ATOM 418 N LYS A 30 -18.550 -2.821 6.606 1.00 13.01 N ATOM 419 CA LYS A 30 -19.511 -1.761 6.830 1.00 13.70 C ATOM 420 C LYS A 30 -20.658 -2.271 7.692 1.00 14.21 C ATOM 421 O LYS A 30 -20.977 -3.462 7.672 1.00 14.40 O ATOM 422 CB LYS A 30 -20.051 -1.260 5.487 1.00 14.03 C ATOM 423 CG LYS A 30 -21.188 -0.260 5.620 1.00 14.67 C ATOM 424 CD LYS A 30 -21.838 0.035 4.273 1.00 14.85 C ATOM 425 CE LYS A 30 -23.079 0.894 4.441 1.00 15.39 C ATOM 426 NZ LYS A 30 -24.128 0.210 5.252 1.00 15.72 N ATOM 0 H LYS A 30 -18.965 -3.750 6.535 1.00 13.01 H new ATOM 0 HA LYS A 30 -19.019 -0.938 7.348 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -19.237 -0.799 4.927 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -20.396 -2.113 4.903 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -21.938 -0.650 6.308 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -20.810 0.666 6.052 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -21.124 0.544 3.625 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -22.104 -0.901 3.781 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -22.807 1.834 4.920 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -23.484 1.142 3.460 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -25.057 0.629 5.043 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -24.144 -0.803 5.016 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -23.916 0.326 6.263 1.00 15.72 H new ATOM 440 N LYS A 31 -21.253 -1.378 8.464 1.00 14.58 N ATOM 441 CA LYS A 31 -22.459 -1.697 9.199 1.00 15.24 C ATOM 442 C LYS A 31 -23.673 -1.357 8.345 1.00 15.53 C ATOM 443 O LYS A 31 -24.441 -2.276 8.002 1.00 15.77 O ATOM 444 CB LYS A 31 -22.506 -0.940 10.526 1.00 15.70 C ATOM 445 CG LYS A 31 -21.380 -1.315 11.477 1.00 16.08 C ATOM 446 CD LYS A 31 -21.543 -0.640 12.836 1.00 16.54 C ATOM 447 CE LYS A 31 -22.835 -1.061 13.519 1.00 17.12 C ATOM 448 NZ LYS A 31 -22.972 -0.456 14.871 1.00 17.62 N ATOM 449 OXT LYS A 31 -23.826 -0.174 7.983 1.00 15.66 O ATOM 0 H LYS A 31 -20.917 -0.424 8.597 1.00 14.58 H new ATOM 0 HA LYS A 31 -22.465 -2.763 9.426 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -22.461 0.131 10.326 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -23.462 -1.134 11.013 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -21.359 -2.397 11.608 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -20.423 -1.028 11.040 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -20.695 -0.893 13.473 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -21.534 0.442 12.709 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -23.684 -0.767 12.902 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -22.864 -2.147 13.603 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -23.866 -0.768 15.302 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -22.176 -0.757 15.468 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -22.971 0.581 14.789 1.00 17.62 H new TER 463 LYS A 31