USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, 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 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 3:sc= 0.164 USER MOD Single : A 6 LYS NZ :NH3+ 168:sc=-0.00812 (180deg=-0.137) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.0459 (180deg=-0.307) USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= -0.0758 (180deg=-0.551) USER MOD Single : A 14 LYS NZ :NH3+ -111:sc= -0.522 (180deg=-2.49!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= 1.14 (180deg=0.839) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= 1.26 (180deg=1.09) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 3.657 10.073 -17.274 1.00 10.75 C HETATM 2 O 2OP A 1 3.035 9.246 -16.606 1.00 10.89 O HETATM 3 CB 2OP A 1 4.691 12.203 -16.445 1.00 11.39 C HETATM 4 OHN 2OP A 1 2.343 11.724 -16.148 1.00 11.41 O HETATM 5 CA 2OP A 1 3.447 11.560 -17.044 1.00 11.16 C HETATM 0 HHN 2OP A 1 2.017 10.844 -15.866 1.00 11.41 H new HETATM 0 HB3 2OP A 1 4.920 11.732 -15.489 1.00 11.39 H new HETATM 0 HB2 2OP A 1 5.532 12.071 -17.125 1.00 11.39 H new HETATM 0 HB1 2OP A 1 4.512 13.267 -16.291 1.00 11.39 H new HETATM 0 HA 2OP A 1 3.245 12.046 -17.998 1.00 11.16 H new ATOM 11 N ALA A 2 4.521 9.734 -18.213 1.00 10.47 N ATOM 12 CA ALA A 2 4.783 8.343 -18.538 1.00 10.32 C ATOM 13 C ALA A 2 5.779 7.748 -17.553 1.00 9.54 C ATOM 14 O ALA A 2 6.841 8.324 -17.319 1.00 9.39 O ATOM 15 CB ALA A 2 5.304 8.223 -19.963 1.00 10.73 C ATOM 0 H ALA A 2 5.055 10.405 -18.766 1.00 10.47 H new ATOM 0 HA ALA A 2 3.850 7.785 -18.463 1.00 10.32 H new ATOM 0 HB1 ALA A 2 5.496 7.175 -20.193 1.00 10.73 H new ATOM 0 HB2 ALA A 2 4.561 8.616 -20.656 1.00 10.73 H new ATOM 0 HB3 ALA A 2 6.229 8.792 -20.061 1.00 10.73 H new HETATM 21 N DHA A 3 5.423 6.611 -16.974 1.00 9.30 N HETATM 22 CA DHA A 3 6.277 6.004 -16.093 1.00 8.83 C HETATM 23 CB DHA A 3 6.892 4.869 -16.445 1.00 9.43 C HETATM 24 C DHA A 3 6.530 6.594 -14.713 1.00 7.89 C HETATM 25 O DHA A 3 7.673 6.680 -14.262 1.00 7.61 O HETATM 0 HB2 DHA A 3 7.573 4.380 -15.749 1.00 9.43 H new HETATM 0 HB1 DHA A 3 6.712 4.434 -17.428 1.00 9.43 H new ATOM 29 N ILE A 4 5.458 7.012 -14.057 1.00 7.68 N ATOM 30 CA ILE A 4 5.554 7.576 -12.723 1.00 7.07 C ATOM 31 C ILE A 4 5.431 6.481 -11.669 1.00 6.34 C ATOM 32 O ILE A 4 4.637 5.551 -11.819 1.00 6.50 O ATOM 33 CB ILE A 4 4.493 8.678 -12.452 1.00 7.70 C ATOM 34 CG1 ILE A 4 3.055 8.114 -12.439 1.00 8.23 C ATOM 35 CG2 ILE A 4 4.625 9.799 -13.471 1.00 8.17 C ATOM 36 CD1 ILE A 4 2.536 7.661 -13.786 1.00 9.02 C ATOM 0 H ILE A 4 4.510 6.970 -14.430 1.00 7.68 H new ATOM 0 HA ILE A 4 6.535 8.046 -12.660 1.00 7.07 H new ATOM 0 HB ILE A 4 4.685 9.079 -11.457 1.00 7.70 H new ATOM 0 HG12 ILE A 4 3.017 7.271 -11.749 1.00 8.23 H new ATOM 0 HG13 ILE A 4 2.384 8.878 -12.046 1.00 8.23 H new ATOM 0 HG21 ILE A 4 3.875 10.564 -13.269 1.00 8.17 H new ATOM 0 HG22 ILE A 4 5.620 10.238 -13.402 1.00 8.17 H new ATOM 0 HG23 ILE A 4 4.474 9.399 -14.474 1.00 8.17 H new ATOM 0 HD11 ILE A 4 1.520 7.281 -13.676 1.00 9.02 H new ATOM 0 HD12 ILE A 4 2.535 8.503 -14.478 1.00 9.02 H new ATOM 0 HD13 ILE A 4 3.178 6.871 -14.177 1.00 9.02 H new ATOM 48 N VAL A 5 6.237 6.576 -10.631 1.00 5.86 N ATOM 49 CA VAL A 5 6.173 5.618 -9.544 1.00 5.39 C ATOM 50 C VAL A 5 5.299 6.156 -8.414 1.00 4.84 C ATOM 51 O VAL A 5 5.574 7.218 -7.851 1.00 5.05 O ATOM 52 CB VAL A 5 7.577 5.282 -8.990 1.00 5.80 C ATOM 53 CG1 VAL A 5 7.492 4.210 -7.916 1.00 6.13 C ATOM 54 CG2 VAL A 5 8.506 4.842 -10.116 1.00 6.12 C ATOM 0 H VAL A 5 6.942 7.304 -10.516 1.00 5.86 H new ATOM 0 HA VAL A 5 5.737 4.703 -9.945 1.00 5.39 H new ATOM 0 HB VAL A 5 7.989 6.184 -8.537 1.00 5.80 H new ATOM 0 HG11 VAL A 5 8.492 3.990 -7.541 1.00 6.13 H new ATOM 0 HG12 VAL A 5 6.867 4.565 -7.096 1.00 6.13 H new ATOM 0 HG13 VAL A 5 7.056 3.305 -8.339 1.00 6.13 H new ATOM 0 HG21 VAL A 5 9.489 4.610 -9.707 1.00 6.12 H new ATOM 0 HG22 VAL A 5 8.096 3.956 -10.601 1.00 6.12 H new ATOM 0 HG23 VAL A 5 8.598 5.645 -10.847 1.00 6.12 H new ATOM 64 N LYS A 6 4.251 5.414 -8.086 1.00 4.59 N ATOM 65 CA LYS A 6 3.306 5.826 -7.060 1.00 4.51 C ATOM 66 C LYS A 6 3.781 5.360 -5.691 1.00 4.14 C ATOM 67 O LYS A 6 3.164 5.646 -4.667 1.00 4.24 O ATOM 68 CB LYS A 6 1.904 5.278 -7.350 1.00 4.97 C ATOM 69 CG LYS A 6 1.138 6.051 -8.424 1.00 5.35 C ATOM 70 CD LYS A 6 1.812 5.998 -9.787 1.00 5.83 C ATOM 71 CE LYS A 6 1.801 4.594 -10.375 1.00 6.35 C ATOM 72 NZ LYS A 6 0.426 4.127 -10.689 1.00 7.12 N ATOM 0 H LYS A 6 4.033 4.517 -8.520 1.00 4.59 H new ATOM 0 HA LYS A 6 3.252 6.915 -7.066 1.00 4.51 H new ATOM 0 HB2 LYS A 6 1.990 4.237 -7.660 1.00 4.97 H new ATOM 0 HB3 LYS A 6 1.324 5.289 -6.427 1.00 4.97 H new ATOM 0 HG2 LYS A 6 0.130 5.645 -8.507 1.00 5.35 H new ATOM 0 HG3 LYS A 6 1.038 7.091 -8.114 1.00 5.35 H new ATOM 0 HD2 LYS A 6 1.305 6.680 -10.469 1.00 5.83 H new ATOM 0 HD3 LYS A 6 2.841 6.345 -9.696 1.00 5.83 H new ATOM 0 HE2 LYS A 6 2.404 4.577 -11.283 1.00 6.35 H new ATOM 0 HE3 LYS A 6 2.265 3.904 -9.671 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 0.476 3.264 -11.267 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -0.082 3.922 -9.805 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -0.080 4.867 -11.215 1.00 7.12 H new HETATM 86 N DBU A 7 4.890 4.643 -5.699 1.00 4.16 N HETATM 87 CA DBU A 7 5.450 4.233 -4.513 1.00 4.09 C HETATM 88 CB DBU A 7 5.444 2.935 -4.182 1.00 4.81 C HETATM 89 CG DBU A 7 4.806 1.949 -5.109 1.00 5.68 C HETATM 90 C DBU A 7 6.111 5.242 -3.591 1.00 3.54 C HETATM 91 O DBU A 7 6.176 5.047 -2.374 1.00 3.86 O HETATM 0 HG3 DBU A 7 3.753 2.201 -5.239 1.00 5.68 H new HETATM 0 HG2 DBU A 7 5.309 1.980 -6.076 1.00 5.68 H new HETATM 0 HG1 DBU A 7 4.890 0.947 -4.688 1.00 5.68 H new HETATM 0 HB DBU A 7 5.898 2.601 -3.249 1.00 4.81 H new HETATM 97 N DBU A 8 6.583 6.333 -4.179 1.00 3.20 N HETATM 98 CA DBU A 8 7.222 7.283 -3.435 1.00 3.28 C HETATM 99 CB DBU A 8 6.623 8.456 -3.180 1.00 4.07 C HETATM 100 CG DBU A 8 5.249 8.706 -3.714 1.00 4.67 C HETATM 101 C DBU A 8 8.618 7.025 -2.900 1.00 3.03 C HETATM 102 O DBU A 8 9.574 6.896 -3.663 1.00 3.43 O HETATM 0 HG3 DBU A 8 5.264 8.641 -4.802 1.00 4.67 H new HETATM 0 HG2 DBU A 8 4.562 7.959 -3.315 1.00 4.67 H new HETATM 0 HG1 DBU A 8 4.918 9.700 -3.415 1.00 4.67 H new HETATM 0 HB DBU A 8 7.132 9.218 -2.590 1.00 4.07 H new ATOM 108 N ILE A 9 8.722 6.912 -1.587 1.00 2.97 N ATOM 109 CA ILE A 9 10.013 6.728 -0.933 1.00 3.26 C ATOM 110 C ILE A 9 10.343 5.237 -0.829 1.00 2.87 C ATOM 111 O ILE A 9 10.629 4.722 0.242 1.00 3.04 O ATOM 112 CB ILE A 9 10.042 7.376 0.461 1.00 4.20 C ATOM 113 CG1 ILE A 9 9.406 8.768 0.419 1.00 4.95 C ATOM 114 CG2 ILE A 9 11.477 7.471 0.980 1.00 4.84 C ATOM 115 CD1 ILE A 9 9.363 9.465 1.757 1.00 5.93 C ATOM 0 H ILE A 9 7.927 6.944 -0.948 1.00 2.97 H new ATOM 0 HA ILE A 9 10.768 7.223 -1.544 1.00 3.26 H new ATOM 0 HB ILE A 9 9.466 6.748 1.140 1.00 4.20 H new ATOM 0 HG12 ILE A 9 9.961 9.389 -0.284 1.00 4.95 H new ATOM 0 HG13 ILE A 9 8.390 8.680 0.034 1.00 4.95 H new ATOM 0 HG21 ILE A 9 11.477 7.932 1.968 1.00 4.84 H new ATOM 0 HG22 ILE A 9 11.907 6.472 1.046 1.00 4.84 H new ATOM 0 HG23 ILE A 9 12.072 8.077 0.297 1.00 4.84 H new ATOM 0 HD11 ILE A 9 8.898 10.444 1.642 1.00 5.93 H new ATOM 0 HD12 ILE A 9 8.782 8.868 2.460 1.00 5.93 H new ATOM 0 HD13 ILE A 9 10.378 9.587 2.136 1.00 5.93 H new ATOM 127 N LYS A 10 10.288 4.565 -1.982 1.00 3.00 N ATOM 128 CA LYS A 10 10.602 3.136 -2.098 1.00 3.16 C ATOM 129 C LYS A 10 9.611 2.262 -1.329 1.00 2.99 C ATOM 130 O LYS A 10 9.531 2.291 -0.102 1.00 3.33 O ATOM 131 CB LYS A 10 12.045 2.841 -1.657 1.00 4.04 C ATOM 132 CG LYS A 10 13.079 3.095 -2.753 1.00 4.71 C ATOM 133 CD LYS A 10 13.129 4.561 -3.171 1.00 5.57 C ATOM 134 CE LYS A 10 13.850 5.415 -2.138 1.00 6.49 C ATOM 135 NZ LYS A 10 15.295 5.089 -2.078 1.00 7.12 N ATOM 0 H LYS A 10 10.023 4.998 -2.867 1.00 3.00 H new ATOM 0 HA LYS A 10 10.509 2.881 -3.154 1.00 3.16 H new ATOM 0 HB2 LYS A 10 12.286 3.458 -0.791 1.00 4.04 H new ATOM 0 HB3 LYS A 10 12.114 1.801 -1.337 1.00 4.04 H new ATOM 0 HG2 LYS A 10 14.063 2.786 -2.400 1.00 4.71 H new ATOM 0 HG3 LYS A 10 12.844 2.479 -3.621 1.00 4.71 H new ATOM 0 HD2 LYS A 10 13.635 4.648 -4.133 1.00 5.57 H new ATOM 0 HD3 LYS A 10 12.115 4.935 -3.309 1.00 5.57 H new ATOM 0 HE2 LYS A 10 13.724 6.469 -2.384 1.00 6.49 H new ATOM 0 HE3 LYS A 10 13.400 5.260 -1.158 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 15.809 5.872 -1.626 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 15.432 4.219 -1.524 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 15.659 4.947 -3.042 1.00 7.12 H new ATOM 149 N ALA A 11 8.855 1.471 -2.077 1.00 3.02 N ATOM 150 CA ALA A 11 7.864 0.583 -1.493 1.00 3.25 C ATOM 151 C ALA A 11 8.541 -0.567 -0.764 1.00 2.81 C ATOM 152 O ALA A 11 9.717 -0.862 -0.992 1.00 3.21 O ATOM 153 CB ALA A 11 6.928 0.046 -2.571 1.00 4.37 C ATOM 0 H ALA A 11 8.911 1.427 -3.095 1.00 3.02 H new ATOM 0 HA ALA A 11 7.276 1.152 -0.773 1.00 3.25 H new ATOM 0 HB1 ALA A 11 6.192 -0.617 -2.116 1.00 4.37 H new ATOM 0 HB2 ALA A 11 6.417 0.877 -3.056 1.00 4.37 H new ATOM 0 HB3 ALA A 11 7.506 -0.506 -3.312 1.00 4.37 H new HETATM 159 N DAL A 12 7.790 -1.219 0.104 1.00 2.53 N HETATM 160 CA DAL A 12 8.309 -2.319 0.902 1.00 2.50 C HETATM 161 C DAL A 12 8.407 -1.897 2.372 1.00 2.71 C HETATM 162 O DAL A 12 8.680 -2.712 3.250 1.00 3.27 O HETATM 163 CB DAL A 12 7.383 -3.531 0.760 1.00 2.64 C HETATM 0 HB2 DAL A 12 7.335 -3.832 -0.287 1.00 2.64 H new HETATM 0 HB1 DAL A 12 7.770 -4.357 1.357 1.00 2.64 H new HETATM 0 HA DAL A 12 9.305 -2.586 0.549 1.00 2.50 H new ATOM 168 N LYS A 13 8.187 -0.612 2.623 1.00 3.03 N ATOM 169 CA LYS A 13 8.157 -0.095 3.983 1.00 3.96 C ATOM 170 C LYS A 13 6.821 0.584 4.267 1.00 4.18 C ATOM 171 O LYS A 13 5.952 0.011 4.931 1.00 4.91 O ATOM 172 CB LYS A 13 9.312 0.884 4.216 1.00 4.62 C ATOM 173 CG LYS A 13 10.670 0.210 4.313 1.00 5.29 C ATOM 174 CD LYS A 13 11.782 1.229 4.515 1.00 5.91 C ATOM 175 CE LYS A 13 13.078 0.566 4.956 1.00 6.40 C ATOM 176 NZ LYS A 13 12.933 -0.099 6.276 1.00 7.20 N ATOM 0 H LYS A 13 8.027 0.090 1.901 1.00 3.03 H new ATOM 0 HA LYS A 13 8.274 -0.934 4.669 1.00 3.96 H new ATOM 0 HB2 LYS A 13 9.333 1.609 3.402 1.00 4.62 H new ATOM 0 HB3 LYS A 13 9.126 1.441 5.134 1.00 4.62 H new ATOM 0 HG2 LYS A 13 10.668 -0.498 5.142 1.00 5.29 H new ATOM 0 HG3 LYS A 13 10.859 -0.363 3.405 1.00 5.29 H new ATOM 0 HD2 LYS A 13 11.950 1.774 3.586 1.00 5.91 H new ATOM 0 HD3 LYS A 13 11.474 1.960 5.262 1.00 5.91 H new ATOM 0 HE2 LYS A 13 13.383 -0.168 4.210 1.00 6.40 H new ATOM 0 HE3 LYS A 13 13.869 1.314 5.010 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 13.868 -0.193 6.722 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 12.314 0.472 6.886 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 12.515 -1.042 6.145 1.00 7.20 H new ATOM 190 N LYS A 14 6.655 1.784 3.721 1.00 3.94 N ATOM 191 CA LYS A 14 5.450 2.577 3.946 1.00 4.48 C ATOM 192 C LYS A 14 4.216 1.890 3.367 1.00 3.90 C ATOM 193 O LYS A 14 4.125 1.676 2.160 1.00 3.93 O ATOM 194 CB LYS A 14 5.626 3.976 3.347 1.00 5.45 C ATOM 195 CG LYS A 14 6.027 3.977 1.874 1.00 6.19 C ATOM 196 CD LYS A 14 6.366 5.372 1.364 1.00 7.27 C ATOM 197 CE LYS A 14 5.154 6.298 1.304 1.00 8.18 C ATOM 198 NZ LYS A 14 4.817 6.894 2.628 1.00 8.73 N ATOM 0 H LYS A 14 7.344 2.231 3.116 1.00 3.94 H new ATOM 0 HA LYS A 14 5.297 2.670 5.021 1.00 4.48 H new ATOM 0 HB2 LYS A 14 4.693 4.528 3.459 1.00 5.45 H new ATOM 0 HB3 LYS A 14 6.383 4.512 3.919 1.00 5.45 H new ATOM 0 HG2 LYS A 14 6.888 3.323 1.734 1.00 6.19 H new ATOM 0 HG3 LYS A 14 5.213 3.564 1.279 1.00 6.19 H new ATOM 0 HD2 LYS A 14 7.123 5.815 2.011 1.00 7.27 H new ATOM 0 HD3 LYS A 14 6.805 5.292 0.369 1.00 7.27 H new ATOM 0 HE2 LYS A 14 5.348 7.098 0.589 1.00 8.18 H new ATOM 0 HE3 LYS A 14 4.294 5.740 0.932 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 3.919 6.496 2.969 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 5.573 6.677 3.309 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 4.724 7.925 2.531 1.00 8.73 H new ATOM 212 N LEU A 15 3.289 1.519 4.255 1.00 3.89 N ATOM 213 CA LEU A 15 2.032 0.863 3.876 1.00 3.83 C ATOM 214 C LEU A 15 2.281 -0.425 3.085 1.00 3.02 C ATOM 215 O LEU A 15 1.410 -0.902 2.358 1.00 3.44 O ATOM 216 CB LEU A 15 1.155 1.817 3.050 1.00 4.58 C ATOM 217 CG LEU A 15 0.684 3.073 3.788 1.00 5.64 C ATOM 218 CD1 LEU A 15 -0.133 3.955 2.855 1.00 6.37 C ATOM 219 CD2 LEU A 15 -0.131 2.705 5.014 1.00 6.32 C ATOM 0 H LEU A 15 3.388 1.665 5.260 1.00 3.89 H new ATOM 0 HA LEU A 15 1.513 0.600 4.798 1.00 3.83 H new ATOM 0 HB2 LEU A 15 1.713 2.123 2.165 1.00 4.58 H new ATOM 0 HB3 LEU A 15 0.279 1.270 2.702 1.00 4.58 H new ATOM 0 HG LEU A 15 1.563 3.627 4.117 1.00 5.64 H new ATOM 0 HD11 LEU A 15 -0.462 4.845 3.391 1.00 6.37 H new ATOM 0 HD12 LEU A 15 0.480 4.250 2.004 1.00 6.37 H new ATOM 0 HD13 LEU A 15 -1.003 3.402 2.501 1.00 6.37 H new ATOM 0 HD21 LEU A 15 -0.455 3.614 5.522 1.00 6.32 H new ATOM 0 HD22 LEU A 15 -1.005 2.128 4.710 1.00 6.32 H new ATOM 0 HD23 LEU A 15 0.480 2.109 5.691 1.00 6.32 H new ATOM 231 N CYS A 16 3.460 -1.009 3.261 1.00 2.39 N ATOM 232 CA CYS A 16 3.843 -2.177 2.486 1.00 2.19 C ATOM 233 C CYS A 16 3.823 -3.436 3.348 1.00 2.67 C ATOM 234 O CYS A 16 4.322 -4.489 2.947 1.00 3.24 O ATOM 235 CB CYS A 16 5.227 -1.967 1.876 1.00 2.35 C ATOM 236 SG CYS A 16 5.638 -3.111 0.536 1.00 2.48 S ATOM 0 H CYS A 16 4.162 -0.693 3.930 1.00 2.39 H new ATOM 0 HA CYS A 16 3.119 -2.311 1.682 1.00 2.19 H new ATOM 0 HB2 CYS A 16 5.293 -0.947 1.498 1.00 2.35 H new ATOM 0 HB3 CYS A 16 5.975 -2.065 2.662 1.00 2.35 H new ATOM 241 N ARG A 17 3.240 -3.333 4.526 1.00 3.07 N ATOM 242 CA ARG A 17 3.072 -4.505 5.371 1.00 3.96 C ATOM 243 C ARG A 17 1.809 -5.243 4.950 1.00 4.14 C ATOM 244 O ARG A 17 0.774 -5.175 5.615 1.00 4.92 O ATOM 245 CB ARG A 17 3.038 -4.132 6.855 1.00 4.72 C ATOM 246 CG ARG A 17 4.357 -3.567 7.361 1.00 4.91 C ATOM 247 CD ARG A 17 4.441 -3.600 8.881 1.00 5.64 C ATOM 248 NE ARG A 17 4.358 -4.969 9.398 1.00 6.08 N ATOM 249 CZ ARG A 17 5.316 -5.562 10.113 1.00 6.71 C ATOM 250 NH1 ARG A 17 6.399 -4.895 10.486 1.00 6.95 N ATOM 251 NH2 ARG A 17 5.169 -6.823 10.496 1.00 7.35 N ATOM 0 H ARG A 17 2.878 -2.464 4.918 1.00 3.07 H new ATOM 0 HA ARG A 17 3.931 -5.163 5.240 1.00 3.96 H new ATOM 0 HB2 ARG A 17 2.249 -3.399 7.021 1.00 4.72 H new ATOM 0 HB3 ARG A 17 2.780 -5.015 7.439 1.00 4.72 H new ATOM 0 HG2 ARG A 17 5.183 -4.139 6.939 1.00 4.91 H new ATOM 0 HG3 ARG A 17 4.470 -2.540 7.013 1.00 4.91 H new ATOM 0 HD2 ARG A 17 5.377 -3.145 9.204 1.00 5.64 H new ATOM 0 HD3 ARG A 17 3.634 -3.002 9.303 1.00 5.64 H new ATOM 0 HE ARG A 17 3.513 -5.503 9.198 1.00 6.08 H new ATOM 0 HH11 ARG A 17 6.509 -3.915 10.227 1.00 6.95 H new ATOM 0 HH12 ARG A 17 7.123 -5.362 11.032 1.00 6.95 H new ATOM 0 HH21 ARG A 17 4.325 -7.337 10.244 1.00 7.35 H new ATOM 0 HH22 ARG A 17 5.900 -7.278 11.043 1.00 7.35 H new ATOM 265 N GLY A 18 1.908 -5.915 3.814 1.00 3.74 N ATOM 266 CA GLY A 18 0.758 -6.548 3.216 1.00 4.13 C ATOM 267 C GLY A 18 0.466 -5.953 1.853 1.00 3.47 C ATOM 268 O GLY A 18 -0.227 -4.940 1.756 1.00 3.77 O ATOM 0 H GLY A 18 2.776 -6.033 3.292 1.00 3.74 H new ATOM 0 HA2 GLY A 18 0.935 -7.619 3.120 1.00 4.13 H new ATOM 0 HA3 GLY A 18 -0.109 -6.425 3.865 1.00 4.13 H new ATOM 272 N PHE A 19 1.030 -6.553 0.818 1.00 2.98 N ATOM 273 CA PHE A 19 0.860 -6.057 -0.536 1.00 2.82 C ATOM 274 C PHE A 19 -0.603 -6.145 -0.955 1.00 2.44 C ATOM 275 O PHE A 19 -1.147 -7.236 -1.147 1.00 2.82 O ATOM 276 CB PHE A 19 1.743 -6.853 -1.498 1.00 3.43 C ATOM 277 CG PHE A 19 1.731 -6.337 -2.916 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.554 -5.288 -3.291 1.00 4.57 C ATOM 279 CD2 PHE A 19 0.890 -6.898 -3.864 1.00 4.44 C ATOM 280 CE1 PHE A 19 2.544 -4.812 -4.586 1.00 5.44 C ATOM 281 CE2 PHE A 19 0.875 -6.424 -5.157 1.00 5.34 C ATOM 282 CZ PHE A 19 1.716 -5.387 -5.528 1.00 5.79 C ATOM 0 H PHE A 19 1.612 -7.388 0.891 1.00 2.98 H new ATOM 0 HA PHE A 19 1.162 -5.010 -0.569 1.00 2.82 H new ATOM 0 HB2 PHE A 19 2.768 -6.841 -1.127 1.00 3.43 H new ATOM 0 HB3 PHE A 19 1.416 -7.893 -1.498 1.00 3.43 H new ATOM 0 HD1 PHE A 19 3.211 -4.838 -2.562 1.00 4.57 H new ATOM 0 HD2 PHE A 19 0.240 -7.715 -3.586 1.00 4.44 H new ATOM 0 HE1 PHE A 19 3.185 -3.988 -4.863 1.00 5.44 H new ATOM 0 HE2 PHE A 19 0.206 -6.862 -5.883 1.00 5.34 H new ATOM 0 HZ PHE A 19 1.723 -5.031 -6.548 1.00 5.79 H new HETATM 292 N DBB A 20 -1.238 -4.996 -1.083 1.00 2.27 N HETATM 293 CA DBB A 20 -2.633 -4.948 -1.487 1.00 2.37 C HETATM 294 C DBB A 20 -3.556 -5.016 -0.274 1.00 2.35 C HETATM 295 O DBB A 20 -4.716 -5.415 -0.394 1.00 2.88 O HETATM 296 CB DBB A 20 -2.957 -3.681 -2.294 1.00 2.76 C HETATM 297 CG DBB A 20 -1.815 -3.407 -3.271 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.888 -3.262 -2.716 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.704 -4.254 -3.947 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.037 -2.509 -3.848 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -3.091 -2.832 -1.624 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.801 -5.816 -2.124 1.00 2.37 H new ATOM 304 N LEU A 21 -3.034 -4.634 0.883 1.00 2.48 N ATOM 305 CA LEU A 21 -3.820 -4.629 2.112 1.00 3.21 C ATOM 306 C LEU A 21 -5.036 -3.726 1.937 1.00 3.29 C ATOM 307 O LEU A 21 -4.920 -2.500 1.930 1.00 3.73 O ATOM 308 CB LEU A 21 -2.962 -4.160 3.295 1.00 4.09 C ATOM 309 CG LEU A 21 -3.421 -4.621 4.692 1.00 5.07 C ATOM 310 CD1 LEU A 21 -2.390 -4.240 5.734 1.00 5.72 C ATOM 311 CD2 LEU A 21 -4.775 -4.025 5.059 1.00 5.81 C ATOM 0 H LEU A 21 -2.069 -4.323 0.998 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.160 -5.643 2.323 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -1.941 -4.508 3.137 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.932 -3.070 3.286 1.00 4.09 H new ATOM 0 HG LEU A 21 -3.525 -5.706 4.666 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -2.726 -4.571 6.717 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -1.439 -4.717 5.496 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.262 -3.158 5.740 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -5.068 -4.371 6.050 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -4.705 -2.937 5.060 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -5.521 -4.340 4.329 1.00 5.81 H new HETATM 323 N DBB A 22 -6.188 -4.349 1.765 1.00 3.32 N HETATM 324 CA DBB A 22 -7.446 -3.636 1.647 1.00 3.70 C HETATM 325 C DBB A 22 -7.535 -2.864 0.321 1.00 3.47 C HETATM 326 O DBB A 22 -8.207 -1.835 0.246 1.00 4.09 O HETATM 327 CB DBB A 22 -8.632 -4.612 1.785 1.00 4.22 C HETATM 328 CG DBB A 22 -9.238 -4.430 3.174 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.484 -4.646 3.931 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.583 -3.402 3.289 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.080 -5.111 3.296 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.297 -5.640 1.648 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.493 -2.908 2.457 1.00 3.70 H new ATOM 335 N CYS A 23 -6.831 -3.332 -0.704 1.00 3.04 N ATOM 336 CA CYS A 23 -6.908 -2.690 -2.015 1.00 3.51 C ATOM 337 C CYS A 23 -7.666 -3.588 -2.989 1.00 4.08 C ATOM 338 O CYS A 23 -8.561 -3.134 -3.708 1.00 4.80 O ATOM 339 CB CYS A 23 -5.508 -2.354 -2.560 1.00 3.47 C ATOM 340 SG CYS A 23 -4.564 -3.781 -3.134 1.00 3.21 S ATOM 0 H CYS A 23 -6.210 -4.140 -0.657 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.449 -1.750 -1.904 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.613 -1.649 -3.384 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.940 -1.849 -1.779 1.00 3.47 H new ATOM 345 N GLY A 24 -7.311 -4.868 -3.005 1.00 4.12 N ATOM 346 CA GLY A 24 -8.009 -5.828 -3.834 1.00 5.01 C ATOM 347 C GLY A 24 -9.042 -6.585 -3.035 1.00 5.20 C ATOM 348 O GLY A 24 -9.141 -7.811 -3.118 1.00 5.95 O ATOM 0 H GLY A 24 -6.547 -5.258 -2.454 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.492 -5.313 -4.664 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.294 -6.528 -4.266 1.00 5.01 H new ATOM 352 N CYS A 25 -9.808 -5.851 -2.245 1.00 4.80 N ATOM 353 CA CYS A 25 -10.767 -6.442 -1.339 1.00 5.27 C ATOM 354 C CYS A 25 -12.150 -5.837 -1.543 1.00 5.75 C ATOM 355 O CYS A 25 -12.298 -4.810 -2.211 1.00 5.70 O ATOM 356 CB CYS A 25 -10.293 -6.223 0.096 1.00 5.09 C ATOM 357 SG CYS A 25 -9.880 -4.505 0.466 1.00 4.54 S ATOM 0 H CYS A 25 -9.780 -4.832 -2.217 1.00 4.80 H new ATOM 0 HA CYS A 25 -10.841 -7.511 -1.541 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.072 -6.557 0.782 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.418 -6.846 0.280 1.00 5.09 H new ATOM 362 N HIS A 26 -13.164 -6.480 -0.979 1.00 6.47 N ATOM 363 CA HIS A 26 -14.519 -5.952 -1.036 1.00 7.10 C ATOM 364 C HIS A 26 -15.044 -5.710 0.374 1.00 7.73 C ATOM 365 O HIS A 26 -16.096 -5.108 0.565 1.00 8.28 O ATOM 366 CB HIS A 26 -15.454 -6.904 -1.804 1.00 7.46 C ATOM 367 CG HIS A 26 -15.838 -8.148 -1.046 1.00 7.74 C ATOM 368 ND1 HIS A 26 -17.080 -8.318 -0.470 1.00 8.20 N ATOM 369 CD2 HIS A 26 -15.144 -9.278 -0.769 1.00 7.97 C ATOM 370 CE1 HIS A 26 -17.131 -9.493 0.120 1.00 8.66 C ATOM 371 NE2 HIS A 26 -15.972 -10.095 -0.048 1.00 8.54 N ATOM 0 H HIS A 26 -13.074 -7.364 -0.479 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.495 -5.004 -1.573 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -16.361 -6.363 -2.073 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.969 -7.196 -2.735 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -14.127 -9.494 -1.062 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -17.980 -9.896 0.652 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -15.730 -11.022 0.303 1.00 8.54 H new ATOM 380 N PHE A 27 -14.297 -6.186 1.362 1.00 7.89 N ATOM 381 CA PHE A 27 -14.702 -6.070 2.749 1.00 8.71 C ATOM 382 C PHE A 27 -13.914 -4.964 3.448 1.00 9.22 C ATOM 383 O PHE A 27 -12.686 -5.016 3.518 1.00 9.22 O ATOM 384 CB PHE A 27 -14.494 -7.412 3.464 1.00 8.94 C ATOM 385 CG PHE A 27 -14.926 -7.425 4.895 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.264 -7.294 5.228 1.00 9.55 C ATOM 387 CD2 PHE A 27 -13.998 -7.554 5.910 1.00 9.62 C ATOM 388 CE1 PHE A 27 -16.668 -7.299 6.541 1.00 10.15 C ATOM 389 CE2 PHE A 27 -14.396 -7.560 7.229 1.00 10.22 C ATOM 390 CZ PHE A 27 -15.726 -7.463 7.552 1.00 10.49 C ATOM 0 H PHE A 27 -13.403 -6.658 1.223 1.00 7.89 H new ATOM 0 HA PHE A 27 -15.759 -5.808 2.787 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.042 -8.185 2.925 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -13.438 -7.676 3.414 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -17.000 -7.186 4.445 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -12.950 -7.651 5.667 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -17.712 -7.176 6.788 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -13.657 -7.641 8.013 1.00 10.22 H new ATOM 0 HZ PHE A 27 -16.040 -7.514 8.584 1.00 10.49 H new HETATM 400 N DBU A 28 -14.629 -3.956 3.929 1.00 9.89 N HETATM 401 CA DBU A 28 -14.005 -2.932 4.597 1.00 10.57 C HETATM 402 CB DBU A 28 -14.038 -2.888 5.942 1.00 10.98 C HETATM 403 CG DBU A 28 -14.754 -3.965 6.694 1.00 10.75 C HETATM 404 C DBU A 28 -13.274 -1.825 3.841 1.00 11.11 C HETATM 405 O DBU A 28 -13.688 -0.668 3.880 1.00 11.49 O HETATM 0 HG3 DBU A 28 -15.803 -3.979 6.399 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -14.301 -4.930 6.467 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -14.680 -3.772 7.764 1.00 10.75 H new HETATM 0 HB DBU A 28 -13.548 -2.075 6.478 1.00 10.98 H new ATOM 411 N GLY A 29 -12.196 -2.183 3.157 1.00 11.33 N ATOM 412 CA GLY A 29 -11.379 -1.183 2.496 1.00 12.06 C ATOM 413 C GLY A 29 -10.475 -0.465 3.474 1.00 12.60 C ATOM 414 O GLY A 29 -10.229 0.737 3.355 1.00 12.81 O ATOM 0 H GLY A 29 -11.873 -3.144 3.048 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -10.775 -1.659 1.724 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -12.023 -0.459 1.996 1.00 12.06 H new ATOM 418 N LYS A 30 -9.991 -1.214 4.454 1.00 13.01 N ATOM 419 CA LYS A 30 -9.140 -0.674 5.501 1.00 13.70 C ATOM 420 C LYS A 30 -7.670 -0.736 5.097 1.00 14.21 C ATOM 421 O LYS A 30 -7.256 -1.638 4.376 1.00 14.40 O ATOM 422 CB LYS A 30 -9.352 -1.463 6.802 1.00 14.03 C ATOM 423 CG LYS A 30 -8.300 -1.192 7.866 1.00 14.67 C ATOM 424 CD LYS A 30 -8.408 -2.168 9.024 1.00 14.85 C ATOM 425 CE LYS A 30 -7.204 -2.071 9.941 1.00 15.39 C ATOM 426 NZ LYS A 30 -5.941 -2.479 9.266 1.00 15.72 N ATOM 0 H LYS A 30 -10.178 -2.213 4.545 1.00 13.01 H new ATOM 0 HA LYS A 30 -9.411 0.370 5.657 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -10.335 -1.220 7.207 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -9.356 -2.529 6.572 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -7.307 -1.262 7.422 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -8.412 -0.173 8.237 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -9.317 -1.964 9.591 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -8.494 -3.184 8.639 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -7.106 -1.047 10.300 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -7.365 -2.701 10.816 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -5.233 -2.739 9.982 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -6.125 -3.296 8.649 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -5.581 -1.688 8.695 1.00 15.72 H new ATOM 440 N LYS A 31 -6.896 0.237 5.564 1.00 14.58 N ATOM 441 CA LYS A 31 -5.453 0.202 5.403 1.00 15.24 C ATOM 442 C LYS A 31 -4.814 -0.067 6.762 1.00 15.53 C ATOM 443 O LYS A 31 -4.318 0.890 7.389 1.00 15.77 O ATOM 444 CB LYS A 31 -4.933 1.527 4.825 1.00 15.70 C ATOM 445 CG LYS A 31 -5.685 2.011 3.594 1.00 16.08 C ATOM 446 CD LYS A 31 -5.642 0.998 2.468 1.00 16.54 C ATOM 447 CE LYS A 31 -4.236 0.812 1.923 1.00 17.12 C ATOM 448 NZ LYS A 31 -4.206 -0.179 0.819 1.00 17.62 N ATOM 449 OXT LYS A 31 -4.867 -1.220 7.221 1.00 15.66 O ATOM 0 H LYS A 31 -7.247 1.058 6.057 1.00 14.58 H new ATOM 0 HA LYS A 31 -5.189 -0.592 4.704 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -4.991 2.294 5.597 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -3.880 1.410 4.570 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -6.722 2.214 3.860 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -5.253 2.952 3.252 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -6.021 0.041 2.827 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -6.303 1.322 1.664 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -3.854 1.768 1.565 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -3.574 0.485 2.725 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -3.388 0.010 0.205 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -4.127 -1.137 1.215 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -5.081 -0.105 0.262 1.00 17.62 H new TER 463 LYS A 31