USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 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 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Set 1.1: A 13 SER OG : rot 96:sc= 0.61 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.52 K(o=-1.9,f=-7.3!) USER MOD Single : A 1 LYS N :NH3+ -130:sc= -0.554 (180deg=-2.71!) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.0142 (180deg=-0.218) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.35 F(o=-6.5!,f=-1.4) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.102 (180deg=-0.672) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.602 F(o=-1.9,f=-0.6) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0128 (180deg=-0.182) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0584 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0064) USER MOD Single : A 20 THR OG1 : rot 86:sc= 0.501 USER MOD Single : A 22 THR OG1 : rot 16:sc= 0.512 USER MOD Single : A 24 THR OG1 : rot 95:sc= 0.973 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00474 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.333 12.199 -0.679 1.00 0.00 N ATOM 2 CA LYS A 1 -7.682 11.672 -1.913 1.00 0.00 C ATOM 3 C LYS A 1 -7.013 10.308 -1.600 1.00 0.00 C ATOM 4 O LYS A 1 -5.803 10.192 -1.624 1.00 0.00 O ATOM 5 CB LYS A 1 -6.612 12.695 -2.422 1.00 0.00 C ATOM 6 CG LYS A 1 -7.280 14.064 -2.729 1.00 0.00 C ATOM 7 CD LYS A 1 -6.262 15.058 -3.366 1.00 0.00 C ATOM 8 CE LYS A 1 -5.151 15.491 -2.376 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.733 16.178 -1.184 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.312 12.476 -0.894 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.335 11.461 0.054 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.806 13.027 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.432 11.531 -2.691 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.834 12.823 -1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.128 12.309 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.121 13.917 -3.406 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.681 14.490 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.804 14.593 -4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.794 15.942 -3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.584 14.617 -2.055 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.451 16.158 -2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.975 16.649 -0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.428 16.886 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.202 15.478 -0.575 1.00 0.00 H new ATOM 25 N PRO A 2 -7.814 9.302 -1.312 1.00 0.00 N ATOM 26 CA PRO A 2 -7.327 7.954 -0.895 1.00 0.00 C ATOM 27 C PRO A 2 -7.030 7.049 -2.105 1.00 0.00 C ATOM 28 O PRO A 2 -7.452 7.308 -3.216 1.00 0.00 O ATOM 29 CB PRO A 2 -8.456 7.450 -0.025 1.00 0.00 C ATOM 30 CG PRO A 2 -9.683 7.894 -0.873 1.00 0.00 C ATOM 31 CD PRO A 2 -9.308 9.336 -1.329 1.00 0.00 C ATOM 0 HA PRO A 2 -6.375 7.973 -0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.419 6.370 0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.450 7.903 0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.843 7.233 -1.725 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.601 7.885 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.698 9.562 -2.322 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.705 10.092 -0.651 1.00 0.00 H new ATOM 39 N PHE A 3 -6.299 6.009 -1.810 1.00 0.00 N ATOM 40 CA PHE A 3 -5.885 4.984 -2.820 1.00 0.00 C ATOM 41 C PHE A 3 -6.323 3.613 -2.293 1.00 0.00 C ATOM 42 O PHE A 3 -6.631 3.491 -1.125 1.00 0.00 O ATOM 43 CB PHE A 3 -4.358 5.037 -2.980 1.00 0.00 C ATOM 44 CG PHE A 3 -3.944 6.269 -3.796 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.948 7.528 -3.225 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.562 6.130 -5.120 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.578 8.631 -3.966 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.191 7.233 -5.861 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.198 8.484 -5.283 1.00 0.00 C ATOM 0 H PHE A 3 -5.956 5.818 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.344 5.170 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.885 5.068 -1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -4.007 4.131 -3.475 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.242 7.649 -2.193 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.554 5.151 -5.576 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.586 9.612 -3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.895 7.116 -6.893 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.906 9.348 -5.861 1.00 0.00 H new ATOM 59 N GLN A 4 -6.341 2.630 -3.158 1.00 0.00 N ATOM 60 CA GLN A 4 -6.754 1.248 -2.747 1.00 0.00 C ATOM 61 C GLN A 4 -5.780 0.208 -3.332 1.00 0.00 C ATOM 62 O GLN A 4 -5.190 0.451 -4.368 1.00 0.00 O ATOM 63 CB GLN A 4 -8.206 1.032 -3.270 1.00 0.00 C ATOM 64 CG GLN A 4 -8.821 -0.309 -2.848 1.00 0.00 C ATOM 65 CD GLN A 4 -8.858 -0.417 -1.327 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.251 -1.426 -0.787 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.427 0.397 -0.627 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.085 2.724 -4.141 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.728 1.130 -1.664 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.838 1.842 -2.906 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.204 1.094 -4.358 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.830 -0.397 -3.251 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.239 -1.131 -3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.905 1.191 -1.053 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.427 0.286 0.387 1.00 0.00 H new ATOM 76 N CYS A 5 -5.634 -0.913 -2.664 1.00 0.00 N ATOM 77 CA CYS A 5 -4.718 -1.982 -3.164 1.00 0.00 C ATOM 78 C CYS A 5 -5.646 -2.989 -3.829 1.00 0.00 C ATOM 79 O CYS A 5 -6.685 -3.305 -3.283 1.00 0.00 O ATOM 80 CB CYS A 5 -3.989 -2.647 -2.003 1.00 0.00 C ATOM 81 SG CYS A 5 -2.985 -4.095 -2.419 1.00 0.00 S ATOM 0 H CYS A 5 -6.113 -1.132 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.957 -1.591 -3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.343 -1.905 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.728 -2.944 -1.259 1.00 0.00 H new ATOM 86 N LYS A 6 -5.236 -3.451 -4.977 1.00 0.00 N ATOM 87 CA LYS A 6 -6.048 -4.448 -5.746 1.00 0.00 C ATOM 88 C LYS A 6 -5.380 -5.815 -5.611 1.00 0.00 C ATOM 89 O LYS A 6 -5.353 -6.613 -6.531 1.00 0.00 O ATOM 90 CB LYS A 6 -6.099 -3.999 -7.222 1.00 0.00 C ATOM 91 CG LYS A 6 -4.650 -3.793 -7.762 1.00 0.00 C ATOM 92 CD LYS A 6 -4.650 -3.594 -9.295 1.00 0.00 C ATOM 93 CE LYS A 6 -5.070 -4.904 -10.007 1.00 0.00 C ATOM 94 NZ LYS A 6 -4.146 -6.019 -9.643 1.00 0.00 N ATOM 0 H LYS A 6 -4.361 -3.179 -5.425 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.067 -4.514 -5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.617 -4.747 -7.822 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.665 -3.072 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.199 -2.926 -7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.036 -4.656 -7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.335 -2.790 -9.564 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.657 -3.292 -9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.091 -5.165 -9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.062 -4.756 -11.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.203 -6.766 -10.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.171 -5.660 -9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.419 -6.409 -8.718 1.00 0.00 H new ATOM 108 N THR A 7 -4.862 -6.024 -4.430 1.00 0.00 N ATOM 109 CA THR A 7 -4.166 -7.298 -4.103 1.00 0.00 C ATOM 110 C THR A 7 -4.722 -7.844 -2.787 1.00 0.00 C ATOM 111 O THR A 7 -4.948 -9.035 -2.686 1.00 0.00 O ATOM 112 CB THR A 7 -2.657 -7.022 -3.984 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.327 -6.262 -5.139 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.847 -8.317 -4.182 1.00 0.00 C ATOM 0 H THR A 7 -4.894 -5.350 -3.665 1.00 0.00 H new ATOM 0 HA THR A 7 -4.329 -8.038 -4.886 1.00 0.00 H new ATOM 0 HB THR A 7 -2.446 -6.562 -3.019 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.371 -6.048 -5.127 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.783 -8.098 -4.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.132 -9.044 -3.422 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.052 -8.727 -5.171 1.00 0.00 H new ATOM 122 N CYS A 8 -4.928 -6.974 -1.820 1.00 0.00 N ATOM 123 CA CYS A 8 -5.472 -7.443 -0.500 1.00 0.00 C ATOM 124 C CYS A 8 -6.786 -6.727 -0.241 1.00 0.00 C ATOM 125 O CYS A 8 -7.759 -7.337 0.154 1.00 0.00 O ATOM 126 CB CYS A 8 -4.471 -7.125 0.629 1.00 0.00 C ATOM 127 SG CYS A 8 -4.061 -5.387 0.941 1.00 0.00 S ATOM 0 H CYS A 8 -4.746 -5.973 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.631 -8.521 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.866 -7.546 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.543 -7.653 0.410 1.00 0.00 H new ATOM 132 N GLN A 9 -6.707 -5.444 -0.485 1.00 0.00 N ATOM 133 CA GLN A 9 -7.793 -4.425 -0.346 1.00 0.00 C ATOM 134 C GLN A 9 -7.561 -3.560 0.895 1.00 0.00 C ATOM 135 O GLN A 9 -8.354 -3.508 1.817 1.00 0.00 O ATOM 136 CB GLN A 9 -9.234 -5.061 -0.247 1.00 0.00 C ATOM 137 CG GLN A 9 -9.621 -5.750 -1.582 1.00 0.00 C ATOM 138 CD GLN A 9 -9.630 -4.712 -2.716 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.820 -4.875 -3.725 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.369 -3.748 -2.694 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.836 -5.024 -0.810 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.752 -3.822 -1.253 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.261 -5.788 0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.963 -4.287 -0.006 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.913 -6.546 -1.810 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.603 -6.213 -1.492 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.006 -3.612 -1.909 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.352 -3.075 -3.460 1.00 0.00 H new ATOM 149 N ARG A 10 -6.432 -2.899 0.851 1.00 0.00 N ATOM 150 CA ARG A 10 -6.009 -1.981 1.949 1.00 0.00 C ATOM 151 C ARG A 10 -6.029 -0.611 1.274 1.00 0.00 C ATOM 152 O ARG A 10 -5.875 -0.534 0.071 1.00 0.00 O ATOM 153 CB ARG A 10 -4.575 -2.310 2.438 1.00 0.00 C ATOM 154 CG ARG A 10 -4.269 -1.342 3.610 1.00 0.00 C ATOM 155 CD ARG A 10 -2.919 -1.617 4.269 1.00 0.00 C ATOM 156 NE ARG A 10 -2.813 -0.654 5.407 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.892 0.272 5.420 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.101 1.397 4.791 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.782 0.045 6.064 1.00 0.00 N ATOM 0 H ARG A 10 -5.769 -2.960 0.078 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.650 -2.052 2.828 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.507 -3.347 2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.853 -2.182 1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.286 -0.316 3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.057 -1.425 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.860 -2.647 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.103 -1.475 3.561 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.469 -0.721 6.185 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.979 1.548 4.294 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.386 2.125 4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.645 -0.843 6.546 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.051 0.756 6.086 1.00 0.00 H new ATOM 173 N LYS A 11 -6.208 0.431 2.042 1.00 0.00 N ATOM 174 CA LYS A 11 -6.241 1.793 1.430 1.00 0.00 C ATOM 175 C LYS A 11 -5.007 2.595 1.846 1.00 0.00 C ATOM 176 O LYS A 11 -4.333 2.242 2.795 1.00 0.00 O ATOM 177 CB LYS A 11 -7.532 2.500 1.893 1.00 0.00 C ATOM 178 CG LYS A 11 -7.527 2.681 3.440 1.00 0.00 C ATOM 179 CD LYS A 11 -8.881 3.247 3.936 1.00 0.00 C ATOM 180 CE LYS A 11 -9.156 4.657 3.369 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.116 5.624 3.824 1.00 0.00 N ATOM 0 H LYS A 11 -6.331 0.401 3.054 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.232 1.715 0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.616 3.472 1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.402 1.916 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.331 1.723 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.720 3.354 3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.686 2.574 3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.881 3.287 5.025 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.172 4.619 2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.140 4.997 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.424 6.593 3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.977 5.527 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.220 5.427 3.334 1.00 0.00 H new ATOM 195 N PHE A 12 -4.762 3.653 1.114 1.00 0.00 N ATOM 196 CA PHE A 12 -3.591 4.544 1.381 1.00 0.00 C ATOM 197 C PHE A 12 -3.995 6.004 1.162 1.00 0.00 C ATOM 198 O PHE A 12 -5.152 6.294 0.927 1.00 0.00 O ATOM 199 CB PHE A 12 -2.445 4.099 0.423 1.00 0.00 C ATOM 200 CG PHE A 12 -2.161 2.625 0.740 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.348 2.287 1.805 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.747 1.620 -0.012 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.130 0.965 2.117 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.527 0.299 0.305 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.722 -0.021 1.367 1.00 0.00 C ATOM 0 H PHE A 12 -5.338 3.943 0.324 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.248 4.464 2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.741 4.222 -0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.554 4.707 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.882 3.063 2.394 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.379 1.874 -0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.495 0.703 2.950 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.987 -0.483 -0.281 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.552 -1.058 1.616 1.00 0.00 H new ATOM 215 N SER A 13 -3.016 6.865 1.242 1.00 0.00 N ATOM 216 CA SER A 13 -3.233 8.334 1.055 1.00 0.00 C ATOM 217 C SER A 13 -2.623 8.781 -0.279 1.00 0.00 C ATOM 218 O SER A 13 -3.194 9.609 -0.963 1.00 0.00 O ATOM 219 CB SER A 13 -2.582 9.075 2.242 1.00 0.00 C ATOM 220 OG SER A 13 -1.259 8.568 2.343 1.00 0.00 O ATOM 0 H SER A 13 -2.048 6.606 1.434 1.00 0.00 H new ATOM 0 HA SER A 13 -4.298 8.566 1.028 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.575 10.152 2.073 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.138 8.900 3.163 1.00 0.00 H new ATOM 0 HG SER A 13 -0.643 9.165 1.870 1.00 0.00 H new ATOM 226 N ARG A 14 -1.481 8.224 -0.600 1.00 0.00 N ATOM 227 CA ARG A 14 -0.773 8.563 -1.877 1.00 0.00 C ATOM 228 C ARG A 14 -0.619 7.313 -2.761 1.00 0.00 C ATOM 229 O ARG A 14 -1.082 6.238 -2.429 1.00 0.00 O ATOM 230 CB ARG A 14 0.619 9.126 -1.563 1.00 0.00 C ATOM 231 CG ARG A 14 0.527 10.505 -0.898 1.00 0.00 C ATOM 232 CD ARG A 14 1.962 10.978 -0.607 1.00 0.00 C ATOM 233 NE ARG A 14 1.940 12.453 -0.381 1.00 0.00 N ATOM 234 CZ ARG A 14 2.523 12.962 0.672 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.808 12.792 0.814 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.804 13.618 1.540 1.00 0.00 N ATOM 0 H ARG A 14 -1.000 7.536 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.365 9.306 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.152 8.438 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.199 9.202 -2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.016 11.212 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.052 10.448 0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.358 10.467 0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.618 10.733 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 14 1.470 13.064 -1.049 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.334 12.272 0.112 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.287 13.179 1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.801 13.728 1.392 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.245 14.021 2.367 1.00 0.00 H new ATOM 250 N SER A 15 0.047 7.508 -3.873 1.00 0.00 N ATOM 251 CA SER A 15 0.292 6.405 -4.855 1.00 0.00 C ATOM 252 C SER A 15 1.665 5.784 -4.582 1.00 0.00 C ATOM 253 O SER A 15 1.838 4.585 -4.702 1.00 0.00 O ATOM 254 CB SER A 15 0.243 6.986 -6.276 1.00 0.00 C ATOM 255 OG SER A 15 1.277 7.961 -6.327 1.00 0.00 O ATOM 0 H SER A 15 0.441 8.408 -4.148 1.00 0.00 H new ATOM 0 HA SER A 15 -0.471 5.633 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.401 6.208 -7.023 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.729 7.434 -6.483 1.00 0.00 H new ATOM 0 HG SER A 15 1.298 8.370 -7.217 1.00 0.00 H new ATOM 261 N ASP A 16 2.617 6.609 -4.212 1.00 0.00 N ATOM 262 CA ASP A 16 3.983 6.077 -3.925 1.00 0.00 C ATOM 263 C ASP A 16 3.782 5.178 -2.702 1.00 0.00 C ATOM 264 O ASP A 16 4.433 4.167 -2.548 1.00 0.00 O ATOM 265 CB ASP A 16 4.954 7.255 -3.622 1.00 0.00 C ATOM 266 CG ASP A 16 4.633 7.957 -2.291 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.531 8.469 -2.187 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.514 7.940 -1.447 1.00 0.00 O ATOM 0 H ASP A 16 2.507 7.617 -4.098 1.00 0.00 H new ATOM 0 HA ASP A 16 4.422 5.530 -4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.977 6.880 -3.594 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.903 7.981 -4.433 1.00 0.00 H new ATOM 273 N HIS A 17 2.863 5.591 -1.859 1.00 0.00 N ATOM 274 CA HIS A 17 2.555 4.808 -0.632 1.00 0.00 C ATOM 275 C HIS A 17 2.092 3.419 -1.111 1.00 0.00 C ATOM 276 O HIS A 17 2.665 2.413 -0.741 1.00 0.00 O ATOM 277 CB HIS A 17 1.439 5.534 0.164 1.00 0.00 C ATOM 278 CG HIS A 17 1.980 6.828 0.801 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.285 7.649 1.518 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.242 7.406 0.786 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.023 8.635 1.914 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.251 8.525 1.481 1.00 0.00 N ATOM 0 H HIS A 17 2.314 6.443 -1.975 1.00 0.00 H new ATOM 0 HA HIS A 17 3.417 4.710 0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.607 5.769 -0.499 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.051 4.875 0.941 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.296 7.536 1.740 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.099 6.994 0.274 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.668 9.450 2.528 1.00 0.00 H new ATOM 290 N LEU A 18 1.062 3.408 -1.927 1.00 0.00 N ATOM 291 CA LEU A 18 0.522 2.119 -2.469 1.00 0.00 C ATOM 292 C LEU A 18 1.667 1.214 -2.999 1.00 0.00 C ATOM 293 O LEU A 18 1.717 0.040 -2.695 1.00 0.00 O ATOM 294 CB LEU A 18 -0.487 2.461 -3.588 1.00 0.00 C ATOM 295 CG LEU A 18 -1.161 1.182 -4.156 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.976 0.443 -3.086 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.100 1.610 -5.309 1.00 0.00 C ATOM 0 H LEU A 18 0.569 4.244 -2.242 1.00 0.00 H new ATOM 0 HA LEU A 18 0.023 1.559 -1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.251 3.134 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.025 2.991 -4.391 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.385 0.501 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.431 -0.445 -3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.319 0.148 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.758 1.101 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.588 0.729 -5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.856 2.296 -4.927 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.519 2.106 -6.086 1.00 0.00 H new ATOM 309 N LYS A 19 2.571 1.750 -3.788 1.00 0.00 N ATOM 310 CA LYS A 19 3.687 0.877 -4.292 1.00 0.00 C ATOM 311 C LYS A 19 4.508 0.310 -3.123 1.00 0.00 C ATOM 312 O LYS A 19 4.737 -0.881 -3.064 1.00 0.00 O ATOM 313 CB LYS A 19 4.643 1.665 -5.219 1.00 0.00 C ATOM 314 CG LYS A 19 3.983 1.839 -6.606 1.00 0.00 C ATOM 315 CD LYS A 19 5.095 2.087 -7.655 1.00 0.00 C ATOM 316 CE LYS A 19 4.498 2.077 -9.078 1.00 0.00 C ATOM 317 NZ LYS A 19 3.634 3.269 -9.297 1.00 0.00 N ATOM 0 H LYS A 19 2.589 2.722 -4.098 1.00 0.00 H new ATOM 0 HA LYS A 19 3.225 0.064 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.867 2.640 -4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.590 1.135 -5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.409 0.949 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.284 2.676 -6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.579 3.044 -7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.863 1.318 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.302 2.065 -9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.915 1.168 -9.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.270 3.260 -10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.837 3.247 -8.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.191 4.134 -9.144 1.00 0.00 H new ATOM 331 N THR A 20 4.936 1.163 -2.224 1.00 0.00 N ATOM 332 CA THR A 20 5.739 0.696 -1.039 1.00 0.00 C ATOM 333 C THR A 20 5.022 -0.523 -0.419 1.00 0.00 C ATOM 334 O THR A 20 5.623 -1.533 -0.107 1.00 0.00 O ATOM 335 CB THR A 20 5.836 1.855 -0.022 1.00 0.00 C ATOM 336 OG1 THR A 20 6.348 2.928 -0.799 1.00 0.00 O ATOM 337 CG2 THR A 20 6.971 1.632 0.996 1.00 0.00 C ATOM 0 H THR A 20 4.765 2.168 -2.256 1.00 0.00 H new ATOM 0 HA THR A 20 6.747 0.404 -1.333 1.00 0.00 H new ATOM 0 HB THR A 20 4.878 1.984 0.482 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.608 3.392 -1.243 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.005 2.470 1.693 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.790 0.709 1.547 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.923 1.559 0.470 1.00 0.00 H new ATOM 345 N HIS A 21 3.733 -0.345 -0.274 1.00 0.00 N ATOM 346 CA HIS A 21 2.840 -1.393 0.299 1.00 0.00 C ATOM 347 C HIS A 21 2.812 -2.719 -0.503 1.00 0.00 C ATOM 348 O HIS A 21 3.085 -3.757 0.062 1.00 0.00 O ATOM 349 CB HIS A 21 1.416 -0.808 0.392 1.00 0.00 C ATOM 350 CG HIS A 21 0.451 -1.960 0.643 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.323 -2.589 1.764 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.440 -2.579 -0.219 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.562 -3.522 1.632 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.052 -3.548 0.421 1.00 0.00 N ATOM 0 H HIS A 21 3.249 0.513 -0.539 1.00 0.00 H new ATOM 0 HA HIS A 21 3.239 -1.657 1.279 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.356 -0.077 1.199 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.157 -0.287 -0.530 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.839 -2.382 2.619 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.604 -2.308 -1.251 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.859 -4.195 2.423 1.00 0.00 H new ATOM 362 N THR A 22 2.482 -2.661 -1.773 1.00 0.00 N ATOM 363 CA THR A 22 2.413 -3.869 -2.642 1.00 0.00 C ATOM 364 C THR A 22 3.666 -4.738 -2.566 1.00 0.00 C ATOM 365 O THR A 22 3.666 -5.879 -2.990 1.00 0.00 O ATOM 366 CB THR A 22 2.154 -3.390 -4.081 1.00 0.00 C ATOM 367 OG1 THR A 22 3.050 -2.317 -4.304 1.00 0.00 O ATOM 368 CG2 THR A 22 0.743 -2.797 -4.254 1.00 0.00 C ATOM 0 H THR A 22 2.251 -1.792 -2.254 1.00 0.00 H new ATOM 0 HA THR A 22 1.604 -4.510 -2.292 1.00 0.00 H new ATOM 0 HB THR A 22 2.271 -4.236 -4.758 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.753 -2.330 -3.621 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.608 -2.473 -5.286 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.002 -3.554 -4.011 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.623 -1.943 -3.587 1.00 0.00 H new ATOM 376 N ARG A 23 4.711 -4.175 -2.008 1.00 0.00 N ATOM 377 CA ARG A 23 5.979 -4.940 -1.880 1.00 0.00 C ATOM 378 C ARG A 23 5.910 -5.680 -0.518 1.00 0.00 C ATOM 379 O ARG A 23 6.866 -5.799 0.224 1.00 0.00 O ATOM 380 CB ARG A 23 7.137 -3.924 -1.944 1.00 0.00 C ATOM 381 CG ARG A 23 8.473 -4.667 -2.140 1.00 0.00 C ATOM 382 CD ARG A 23 9.635 -3.663 -2.225 1.00 0.00 C ATOM 383 NE ARG A 23 10.904 -4.452 -2.196 1.00 0.00 N ATOM 384 CZ ARG A 23 11.778 -4.359 -3.163 1.00 0.00 C ATOM 385 NH1 ARG A 23 11.427 -4.669 -4.380 1.00 0.00 N ATOM 386 NH2 ARG A 23 12.985 -3.958 -2.873 1.00 0.00 N ATOM 0 H ARG A 23 4.736 -3.224 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 23 6.133 -5.674 -2.671 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.975 -3.225 -2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.168 -3.336 -1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.639 -5.356 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.434 -5.266 -3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.569 -3.074 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.599 -2.961 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 23 11.091 -5.073 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.475 -4.982 -4.572 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.104 -4.599 -5.140 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.228 -3.726 -1.910 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.686 -3.877 -3.609 1.00 0.00 H new ATOM 400 N THR A 24 4.716 -6.155 -0.266 1.00 0.00 N ATOM 401 CA THR A 24 4.331 -6.917 0.959 1.00 0.00 C ATOM 402 C THR A 24 3.563 -8.176 0.500 1.00 0.00 C ATOM 403 O THR A 24 3.313 -9.078 1.276 1.00 0.00 O ATOM 404 CB THR A 24 3.445 -6.007 1.833 1.00 0.00 C ATOM 405 OG1 THR A 24 4.264 -4.894 2.177 1.00 0.00 O ATOM 406 CG2 THR A 24 3.129 -6.641 3.179 1.00 0.00 C ATOM 0 H THR A 24 3.937 -6.033 -0.913 1.00 0.00 H new ATOM 0 HA THR A 24 5.198 -7.221 1.546 1.00 0.00 H new ATOM 0 HB THR A 24 2.527 -5.787 1.288 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.104 -4.162 1.545 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.503 -5.965 3.761 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.601 -7.582 3.023 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.057 -6.831 3.718 1.00 0.00 H new ATOM 414 N HIS A 25 3.211 -8.183 -0.764 1.00 0.00 N ATOM 415 CA HIS A 25 2.465 -9.319 -1.385 1.00 0.00 C ATOM 416 C HIS A 25 3.479 -10.036 -2.272 1.00 0.00 C ATOM 417 O HIS A 25 3.568 -11.249 -2.273 1.00 0.00 O ATOM 418 CB HIS A 25 1.310 -8.796 -2.251 1.00 0.00 C ATOM 419 CG HIS A 25 0.320 -8.013 -1.394 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.124 -8.397 -0.244 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.306 -6.801 -1.623 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.955 -7.520 0.218 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.096 -6.514 -0.609 1.00 0.00 N ATOM 0 H HIS A 25 3.418 -7.421 -1.410 1.00 0.00 H new ATOM 0 HA HIS A 25 2.037 -9.975 -0.627 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.700 -8.157 -3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.802 -9.630 -2.735 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.141 -9.261 0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.168 -6.185 -2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.467 -7.606 1.165 1.00 0.00 H new ATOM 431 N THR A 26 4.213 -9.234 -2.999 1.00 0.00 N ATOM 432 CA THR A 26 5.259 -9.760 -3.925 1.00 0.00 C ATOM 433 C THR A 26 6.643 -9.622 -3.269 1.00 0.00 C ATOM 434 O THR A 26 7.591 -10.236 -3.719 1.00 0.00 O ATOM 435 CB THR A 26 5.197 -8.960 -5.247 1.00 0.00 C ATOM 436 OG1 THR A 26 5.372 -7.594 -4.889 1.00 0.00 O ATOM 437 CG2 THR A 26 3.792 -9.041 -5.877 1.00 0.00 C ATOM 0 H THR A 26 4.129 -8.217 -2.989 1.00 0.00 H new ATOM 0 HA THR A 26 5.084 -10.815 -4.136 1.00 0.00 H new ATOM 0 HB THR A 26 5.942 -9.348 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.343 -7.038 -5.696 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.776 -8.470 -6.805 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.547 -10.082 -6.087 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.058 -8.628 -5.184 1.00 0.00 H new ATOM 445 N GLY A 27 6.716 -8.824 -2.228 1.00 0.00 N ATOM 446 CA GLY A 27 8.006 -8.606 -1.498 1.00 0.00 C ATOM 447 C GLY A 27 7.860 -9.130 -0.066 1.00 0.00 C ATOM 448 O GLY A 27 8.103 -8.419 0.890 1.00 0.00 O ATOM 0 H GLY A 27 5.923 -8.307 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.819 -9.123 -2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.259 -7.546 -1.488 1.00 0.00 H new ATOM 452 N GLU A 28 7.457 -10.375 0.020 1.00 0.00 N ATOM 453 CA GLU A 28 7.254 -11.062 1.340 1.00 0.00 C ATOM 454 C GLU A 28 7.922 -12.456 1.319 1.00 0.00 C ATOM 455 O GLU A 28 8.377 -12.882 0.275 1.00 0.00 O ATOM 456 CB GLU A 28 5.735 -11.128 1.545 1.00 0.00 C ATOM 457 CG GLU A 28 5.346 -11.671 2.929 1.00 0.00 C ATOM 458 CD GLU A 28 3.817 -11.566 3.088 1.00 0.00 C ATOM 459 OE1 GLU A 28 3.138 -12.311 2.400 1.00 0.00 O ATOM 460 OE2 GLU A 28 3.411 -10.741 3.891 1.00 0.00 O ATOM 0 H GLU A 28 7.254 -10.961 -0.790 1.00 0.00 H new ATOM 0 HA GLU A 28 7.717 -10.529 2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.312 -10.132 1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.296 -11.761 0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.666 -12.708 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.847 -11.103 3.713 1.00 0.00 H new ATOM 467 N LYS A 29 7.950 -13.098 2.469 1.00 0.00 N ATOM 468 CA LYS A 29 8.554 -14.469 2.665 1.00 0.00 C ATOM 469 C LYS A 29 9.120 -15.154 1.409 1.00 0.00 C ATOM 470 O LYS A 29 10.305 -15.152 1.145 1.00 0.00 O ATOM 471 CB LYS A 29 7.485 -15.418 3.295 1.00 0.00 C ATOM 472 CG LYS A 29 7.403 -15.297 4.847 1.00 0.00 C ATOM 473 CD LYS A 29 6.847 -13.933 5.316 1.00 0.00 C ATOM 474 CE LYS A 29 6.685 -13.959 6.849 1.00 0.00 C ATOM 475 NZ LYS A 29 6.145 -12.659 7.335 1.00 0.00 N ATOM 0 H LYS A 29 7.558 -12.707 3.326 1.00 0.00 H new ATOM 0 HA LYS A 29 9.412 -14.295 3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.509 -15.192 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.719 -16.448 3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.770 -16.095 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.396 -15.444 5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.523 -13.130 5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.887 -13.733 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.015 -14.769 7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.648 -14.159 7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.041 -12.691 8.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.799 -11.893 7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.217 -12.484 6.899 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.256 -4.900 -0.394 1.00 0.00 ZN