USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 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 180:sc= 0.0245 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -1.47 X(o=-1.4,f=-1.2) USER MOD Set 2.1: A 4 GLN : amide:sc= -0.392 X(o=-0.69,f=-0.26) USER MOD Set 2.2: A 9 GLN : amide:sc= -0.301 K(o=-0.69,f=-1.2) USER MOD Single : A 1 LYS N :NH3+ -120:sc= 0.194 (180deg=-0.000262) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= 0.0945 (180deg=-0.677) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= -0.0425 (180deg=-1.23) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.288 (180deg=-0.43) USER MOD Single : A 20 THR OG1 : rot 95:sc= 0.43 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00985 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= -0.0828 (180deg=-0.629) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.506 12.084 -1.542 1.00 0.00 N ATOM 2 CA LYS A 1 -6.835 11.432 -1.760 1.00 0.00 C ATOM 3 C LYS A 1 -6.697 9.904 -1.518 1.00 0.00 C ATOM 4 O LYS A 1 -5.606 9.452 -1.236 1.00 0.00 O ATOM 5 CB LYS A 1 -7.300 11.749 -3.218 1.00 0.00 C ATOM 6 CG LYS A 1 -6.401 11.067 -4.282 1.00 0.00 C ATOM 7 CD LYS A 1 -7.078 11.122 -5.675 1.00 0.00 C ATOM 8 CE LYS A 1 -7.358 12.573 -6.118 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.080 12.563 -7.422 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.584 12.784 -0.777 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.804 11.363 -1.281 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.205 12.559 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.583 11.812 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.330 11.417 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.290 12.828 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.432 11.564 -4.322 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.216 10.030 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.438 10.635 -6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.014 10.563 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.954 13.086 -5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.422 13.123 -6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.269 13.541 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.495 12.088 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.980 12.053 -7.317 1.00 0.00 H new ATOM 25 N PRO A 2 -7.762 9.132 -1.623 1.00 0.00 N ATOM 26 CA PRO A 2 -7.725 7.692 -1.269 1.00 0.00 C ATOM 27 C PRO A 2 -7.301 6.812 -2.460 1.00 0.00 C ATOM 28 O PRO A 2 -7.830 6.908 -3.549 1.00 0.00 O ATOM 29 CB PRO A 2 -9.140 7.431 -0.778 1.00 0.00 C ATOM 30 CG PRO A 2 -9.993 8.279 -1.758 1.00 0.00 C ATOM 31 CD PRO A 2 -9.128 9.536 -2.064 1.00 0.00 C ATOM 0 HA PRO A 2 -6.979 7.442 -0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.398 6.373 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.276 7.746 0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.217 7.723 -2.669 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.948 8.557 -1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.149 9.790 -3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.484 10.411 -1.519 1.00 0.00 H new ATOM 39 N PHE A 3 -6.335 5.985 -2.167 1.00 0.00 N ATOM 40 CA PHE A 3 -5.745 5.019 -3.155 1.00 0.00 C ATOM 41 C PHE A 3 -5.957 3.634 -2.563 1.00 0.00 C ATOM 42 O PHE A 3 -6.170 3.543 -1.374 1.00 0.00 O ATOM 43 CB PHE A 3 -4.255 5.313 -3.293 1.00 0.00 C ATOM 44 CG PHE A 3 -4.058 6.681 -3.959 1.00 0.00 C ATOM 45 CD1 PHE A 3 -4.051 6.794 -5.336 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.887 7.815 -3.189 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.875 8.021 -5.935 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.711 9.045 -3.785 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.706 9.149 -5.160 1.00 0.00 C ATOM 0 H PHE A 3 -5.908 5.934 -1.242 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.204 5.096 -4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.780 5.304 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.775 4.536 -3.887 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.185 5.913 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.891 7.737 -2.112 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.869 8.100 -7.012 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.577 9.927 -3.176 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.570 10.112 -5.629 1.00 0.00 H new ATOM 59 N GLN A 4 -5.903 2.594 -3.355 1.00 0.00 N ATOM 60 CA GLN A 4 -6.109 1.244 -2.747 1.00 0.00 C ATOM 61 C GLN A 4 -5.291 0.166 -3.458 1.00 0.00 C ATOM 62 O GLN A 4 -4.863 0.339 -4.583 1.00 0.00 O ATOM 63 CB GLN A 4 -7.620 0.919 -2.812 1.00 0.00 C ATOM 64 CG GLN A 4 -7.954 -0.162 -1.767 1.00 0.00 C ATOM 65 CD GLN A 4 -9.388 -0.639 -1.951 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.348 0.069 -1.719 1.00 0.00 O ATOM 67 NE2 GLN A 4 -9.550 -1.857 -2.376 1.00 0.00 N ATOM 0 H GLN A 4 -5.732 2.615 -4.360 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.765 1.258 -1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.206 1.818 -2.621 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.886 0.571 -3.810 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.267 -1.002 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.821 0.239 -0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.737 -2.443 -2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.490 -2.227 -2.518 1.00 0.00 H new ATOM 76 N CYS A 5 -5.112 -0.924 -2.754 1.00 0.00 N ATOM 77 CA CYS A 5 -4.351 -2.081 -3.274 1.00 0.00 C ATOM 78 C CYS A 5 -5.367 -3.033 -3.903 1.00 0.00 C ATOM 79 O CYS A 5 -6.465 -3.196 -3.402 1.00 0.00 O ATOM 80 CB CYS A 5 -3.634 -2.725 -2.109 1.00 0.00 C ATOM 81 SG CYS A 5 -2.706 -4.222 -2.502 1.00 0.00 S ATOM 0 H CYS A 5 -5.478 -1.055 -1.811 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.609 -1.800 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.948 -1.995 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.368 -2.965 -1.340 1.00 0.00 H new ATOM 86 N LYS A 6 -4.942 -3.620 -4.992 1.00 0.00 N ATOM 87 CA LYS A 6 -5.801 -4.581 -5.746 1.00 0.00 C ATOM 88 C LYS A 6 -5.245 -5.994 -5.500 1.00 0.00 C ATOM 89 O LYS A 6 -5.302 -6.861 -6.351 1.00 0.00 O ATOM 90 CB LYS A 6 -5.728 -4.187 -7.235 1.00 0.00 C ATOM 91 CG LYS A 6 -6.833 -4.894 -8.061 1.00 0.00 C ATOM 92 CD LYS A 6 -6.474 -4.863 -9.574 1.00 0.00 C ATOM 93 CE LYS A 6 -5.276 -5.802 -9.848 1.00 0.00 C ATOM 94 NZ LYS A 6 -5.625 -7.195 -9.449 1.00 0.00 N ATOM 0 H LYS A 6 -4.018 -3.471 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.843 -4.560 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.833 -3.107 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.748 -4.449 -7.635 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.943 -5.926 -7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.791 -4.402 -7.897 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.334 -5.173 -10.168 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.227 -3.846 -9.878 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.013 -5.772 -10.905 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.402 -5.463 -9.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.009 -7.865 -9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.492 -7.306 -8.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.618 -7.387 -9.692 1.00 0.00 H new ATOM 108 N THR A 7 -4.712 -6.170 -4.316 1.00 0.00 N ATOM 109 CA THR A 7 -4.132 -7.482 -3.917 1.00 0.00 C ATOM 110 C THR A 7 -4.741 -7.922 -2.584 1.00 0.00 C ATOM 111 O THR A 7 -5.000 -9.097 -2.404 1.00 0.00 O ATOM 112 CB THR A 7 -2.604 -7.331 -3.797 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.189 -6.833 -5.062 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.937 -8.716 -3.717 1.00 0.00 C ATOM 0 H THR A 7 -4.655 -5.446 -3.600 1.00 0.00 H new ATOM 0 HA THR A 7 -4.357 -8.242 -4.665 1.00 0.00 H new ATOM 0 HB THR A 7 -2.352 -6.719 -2.931 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.217 -6.709 -5.062 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.857 -8.595 -3.632 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.312 -9.250 -2.844 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.169 -9.284 -4.618 1.00 0.00 H new ATOM 122 N CYS A 8 -4.953 -6.980 -1.691 1.00 0.00 N ATOM 123 CA CYS A 8 -5.546 -7.333 -0.360 1.00 0.00 C ATOM 124 C CYS A 8 -6.833 -6.557 -0.107 1.00 0.00 C ATOM 125 O CYS A 8 -7.778 -7.117 0.412 1.00 0.00 O ATOM 126 CB CYS A 8 -4.531 -7.023 0.738 1.00 0.00 C ATOM 127 SG CYS A 8 -3.960 -5.313 0.867 1.00 0.00 S ATOM 0 H CYS A 8 -4.743 -5.991 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.788 -8.396 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.969 -7.307 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.660 -7.660 0.584 1.00 0.00 H new ATOM 132 N GLN A 9 -6.780 -5.301 -0.484 1.00 0.00 N ATOM 133 CA GLN A 9 -7.886 -4.286 -0.371 1.00 0.00 C ATOM 134 C GLN A 9 -7.633 -3.366 0.833 1.00 0.00 C ATOM 135 O GLN A 9 -8.477 -3.172 1.688 1.00 0.00 O ATOM 136 CB GLN A 9 -9.312 -4.960 -0.203 1.00 0.00 C ATOM 137 CG GLN A 9 -9.658 -5.849 -1.432 1.00 0.00 C ATOM 138 CD GLN A 9 -9.745 -5.005 -2.708 1.00 0.00 C ATOM 139 OE1 GLN A 9 -10.691 -4.272 -2.919 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.780 -5.077 -3.585 1.00 0.00 N ATOM 0 H GLN A 9 -5.938 -4.906 -0.903 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.886 -3.716 -1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.327 -5.565 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.071 -4.187 -0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.899 -6.621 -1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.607 -6.358 -1.262 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.982 -5.690 -3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.824 -4.521 -4.439 1.00 0.00 H new ATOM 149 N ARG A 10 -6.443 -2.821 0.842 1.00 0.00 N ATOM 150 CA ARG A 10 -6.009 -1.886 1.928 1.00 0.00 C ATOM 151 C ARG A 10 -5.913 -0.543 1.222 1.00 0.00 C ATOM 152 O ARG A 10 -5.587 -0.526 0.052 1.00 0.00 O ATOM 153 CB ARG A 10 -4.625 -2.312 2.483 1.00 0.00 C ATOM 154 CG ARG A 10 -4.154 -1.263 3.523 1.00 0.00 C ATOM 155 CD ARG A 10 -2.810 -1.692 4.174 1.00 0.00 C ATOM 156 NE ARG A 10 -2.277 -0.629 5.100 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.905 0.501 5.316 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.052 0.482 5.940 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.369 1.615 4.902 1.00 0.00 N ATOM 0 H ARG A 10 -5.737 -2.988 0.125 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.690 -1.870 2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.692 -3.297 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.901 -2.389 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.035 -0.293 3.039 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.914 -1.143 4.295 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.953 -2.619 4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.077 -1.897 3.394 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.392 -0.796 5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.448 -0.405 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.552 1.354 6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.472 1.600 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.847 2.502 5.063 1.00 0.00 H new ATOM 173 N LYS A 11 -6.185 0.532 1.921 1.00 0.00 N ATOM 174 CA LYS A 11 -6.100 1.858 1.243 1.00 0.00 C ATOM 175 C LYS A 11 -4.955 2.701 1.798 1.00 0.00 C ATOM 176 O LYS A 11 -4.451 2.471 2.880 1.00 0.00 O ATOM 177 CB LYS A 11 -7.460 2.580 1.410 1.00 0.00 C ATOM 178 CG LYS A 11 -7.685 3.127 2.838 1.00 0.00 C ATOM 179 CD LYS A 11 -9.078 3.807 2.935 1.00 0.00 C ATOM 180 CE LYS A 11 -9.218 4.966 1.911 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.145 5.981 2.114 1.00 0.00 N ATOM 0 H LYS A 11 -6.455 0.549 2.905 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.889 1.710 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.517 3.404 0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.265 1.888 1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.617 2.315 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.903 3.844 3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.858 3.067 2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.227 4.192 3.944 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.164 4.570 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.195 5.436 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.561 6.934 2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.684 5.820 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.440 5.898 1.354 1.00 0.00 H new ATOM 195 N PHE A 12 -4.600 3.663 0.987 1.00 0.00 N ATOM 196 CA PHE A 12 -3.499 4.618 1.293 1.00 0.00 C ATOM 197 C PHE A 12 -3.940 6.061 1.056 1.00 0.00 C ATOM 198 O PHE A 12 -5.053 6.310 0.635 1.00 0.00 O ATOM 199 CB PHE A 12 -2.320 4.193 0.391 1.00 0.00 C ATOM 200 CG PHE A 12 -2.046 2.717 0.734 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.244 2.398 1.813 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.632 1.693 0.000 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.034 1.082 2.155 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.419 0.377 0.346 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.622 0.080 1.422 1.00 0.00 C ATOM 0 H PHE A 12 -5.050 3.830 0.087 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.205 4.587 2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.571 4.310 -0.663 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.441 4.809 0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.780 3.184 2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.258 1.931 -0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.407 0.837 3.000 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.877 -0.416 -0.226 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.455 -0.951 1.696 1.00 0.00 H new ATOM 215 N SER A 13 -3.019 6.947 1.331 1.00 0.00 N ATOM 216 CA SER A 13 -3.244 8.416 1.177 1.00 0.00 C ATOM 217 C SER A 13 -2.574 8.975 -0.084 1.00 0.00 C ATOM 218 O SER A 13 -3.079 9.917 -0.666 1.00 0.00 O ATOM 219 CB SER A 13 -2.686 9.112 2.426 1.00 0.00 C ATOM 220 OG SER A 13 -1.329 8.699 2.508 1.00 0.00 O ATOM 0 H SER A 13 -2.087 6.704 1.668 1.00 0.00 H new ATOM 0 HA SER A 13 -4.313 8.602 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.763 10.196 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.240 8.823 3.319 1.00 0.00 H new ATOM 0 HG SER A 13 -0.908 9.112 3.291 1.00 0.00 H new ATOM 226 N ARG A 14 -1.469 8.377 -0.454 1.00 0.00 N ATOM 227 CA ARG A 14 -0.710 8.819 -1.667 1.00 0.00 C ATOM 228 C ARG A 14 -0.723 7.659 -2.682 1.00 0.00 C ATOM 229 O ARG A 14 -1.273 6.608 -2.404 1.00 0.00 O ATOM 230 CB ARG A 14 0.744 9.159 -1.270 1.00 0.00 C ATOM 231 CG ARG A 14 0.779 10.181 -0.102 1.00 0.00 C ATOM 232 CD ARG A 14 2.244 10.531 0.262 1.00 0.00 C ATOM 233 NE ARG A 14 2.536 11.921 -0.206 1.00 0.00 N ATOM 234 CZ ARG A 14 3.525 12.154 -1.026 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.379 11.868 -2.289 1.00 0.00 N ATOM 236 NH2 ARG A 14 4.628 12.666 -0.552 1.00 0.00 N ATOM 0 H ARG A 14 -1.053 7.588 0.041 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.167 9.707 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.267 8.249 -0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.273 9.567 -2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.241 11.086 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.270 9.767 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.394 10.456 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.929 9.823 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 14 1.957 12.695 0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.502 11.468 -2.623 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.142 12.044 -2.943 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.706 12.877 0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.412 12.855 -1.176 1.00 0.00 H new ATOM 250 N SER A 15 -0.115 7.875 -3.823 1.00 0.00 N ATOM 251 CA SER A 15 -0.070 6.814 -4.884 1.00 0.00 C ATOM 252 C SER A 15 1.349 6.234 -5.013 1.00 0.00 C ATOM 253 O SER A 15 1.718 5.651 -6.015 1.00 0.00 O ATOM 254 CB SER A 15 -0.528 7.460 -6.193 1.00 0.00 C ATOM 255 OG SER A 15 0.485 8.395 -6.533 1.00 0.00 O ATOM 0 H SER A 15 0.356 8.746 -4.069 1.00 0.00 H new ATOM 0 HA SER A 15 -0.726 5.982 -4.627 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.651 6.713 -6.977 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.492 7.954 -6.070 1.00 0.00 H new ATOM 0 HG SER A 15 0.248 8.844 -7.371 1.00 0.00 H new ATOM 261 N ASP A 16 2.086 6.432 -3.954 1.00 0.00 N ATOM 262 CA ASP A 16 3.499 5.958 -3.832 1.00 0.00 C ATOM 263 C ASP A 16 3.506 5.013 -2.628 1.00 0.00 C ATOM 264 O ASP A 16 4.221 4.030 -2.604 1.00 0.00 O ATOM 265 CB ASP A 16 4.428 7.186 -3.630 1.00 0.00 C ATOM 266 CG ASP A 16 3.843 8.185 -2.619 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.836 7.861 -1.446 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.429 9.228 -3.093 1.00 0.00 O ATOM 0 H ASP A 16 1.750 6.927 -3.128 1.00 0.00 H new ATOM 0 HA ASP A 16 3.862 5.438 -4.718 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.405 6.849 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.583 7.686 -4.586 1.00 0.00 H new ATOM 273 N HIS A 17 2.697 5.349 -1.648 1.00 0.00 N ATOM 274 CA HIS A 17 2.586 4.512 -0.413 1.00 0.00 C ATOM 275 C HIS A 17 2.120 3.154 -0.943 1.00 0.00 C ATOM 276 O HIS A 17 2.724 2.132 -0.689 1.00 0.00 O ATOM 277 CB HIS A 17 1.526 5.116 0.535 1.00 0.00 C ATOM 278 CG HIS A 17 2.032 6.387 1.232 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.290 7.184 1.928 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.292 6.959 1.307 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.005 8.155 2.396 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.258 8.055 2.035 1.00 0.00 N ATOM 0 H HIS A 17 2.103 6.178 -1.654 1.00 0.00 H new ATOM 0 HA HIS A 17 3.515 4.448 0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.624 5.348 -0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.249 4.377 1.287 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.289 7.065 2.085 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.178 6.561 0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.614 8.952 3.011 1.00 0.00 H new ATOM 290 N LEU A 18 1.035 3.228 -1.672 1.00 0.00 N ATOM 291 CA LEU A 18 0.402 2.035 -2.305 1.00 0.00 C ATOM 292 C LEU A 18 1.461 1.028 -2.803 1.00 0.00 C ATOM 293 O LEU A 18 1.433 -0.127 -2.436 1.00 0.00 O ATOM 294 CB LEU A 18 -0.476 2.544 -3.462 1.00 0.00 C ATOM 295 CG LEU A 18 -1.179 1.365 -4.174 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.116 0.626 -3.220 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.993 1.925 -5.364 1.00 0.00 C ATOM 0 H LEU A 18 0.545 4.103 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.204 1.498 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.222 3.241 -3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.137 3.093 -4.176 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.425 0.659 -4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.597 -0.198 -3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.544 0.234 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.877 1.314 -2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.496 1.106 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.736 2.633 -4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.322 2.431 -6.058 1.00 0.00 H new ATOM 309 N LYS A 19 2.370 1.495 -3.626 1.00 0.00 N ATOM 310 CA LYS A 19 3.447 0.598 -4.166 1.00 0.00 C ATOM 311 C LYS A 19 4.277 0.033 -3.007 1.00 0.00 C ATOM 312 O LYS A 19 4.356 -1.170 -2.838 1.00 0.00 O ATOM 313 CB LYS A 19 4.337 1.429 -5.144 1.00 0.00 C ATOM 314 CG LYS A 19 5.733 0.782 -5.400 1.00 0.00 C ATOM 315 CD LYS A 19 5.630 -0.667 -5.932 1.00 0.00 C ATOM 316 CE LYS A 19 7.059 -1.241 -6.047 1.00 0.00 C ATOM 317 NZ LYS A 19 7.021 -2.672 -6.463 1.00 0.00 N ATOM 0 H LYS A 19 2.414 2.461 -3.949 1.00 0.00 H new ATOM 0 HA LYS A 19 3.012 -0.243 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.815 1.541 -6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.476 2.430 -4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.285 1.390 -6.117 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.306 0.785 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.028 -1.277 -5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.135 -0.681 -6.903 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.632 -0.662 -6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.571 -1.149 -5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.974 -2.976 -6.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.693 -3.256 -5.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.369 -2.783 -7.266 1.00 0.00 H new ATOM 331 N THR A 20 4.866 0.930 -2.252 1.00 0.00 N ATOM 332 CA THR A 20 5.714 0.553 -1.072 1.00 0.00 C ATOM 333 C THR A 20 5.065 -0.573 -0.253 1.00 0.00 C ATOM 334 O THR A 20 5.731 -1.388 0.356 1.00 0.00 O ATOM 335 CB THR A 20 5.918 1.818 -0.220 1.00 0.00 C ATOM 336 OG1 THR A 20 6.469 2.747 -1.143 1.00 0.00 O ATOM 337 CG2 THR A 20 7.047 1.625 0.810 1.00 0.00 C ATOM 0 H THR A 20 4.793 1.935 -2.408 1.00 0.00 H new ATOM 0 HA THR A 20 6.677 0.170 -1.411 1.00 0.00 H new ATOM 0 HB THR A 20 4.990 2.094 0.282 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.751 3.295 -1.524 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.165 2.537 1.395 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.796 0.798 1.474 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.979 1.404 0.291 1.00 0.00 H new ATOM 345 N HIS A 21 3.761 -0.549 -0.281 1.00 0.00 N ATOM 346 CA HIS A 21 2.932 -1.551 0.435 1.00 0.00 C ATOM 347 C HIS A 21 2.768 -2.867 -0.362 1.00 0.00 C ATOM 348 O HIS A 21 3.105 -3.917 0.143 1.00 0.00 O ATOM 349 CB HIS A 21 1.536 -0.914 0.706 1.00 0.00 C ATOM 350 CG HIS A 21 0.518 -2.048 0.856 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.262 -2.667 1.960 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.288 -2.663 -0.096 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.616 -3.591 1.739 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.973 -3.619 0.483 1.00 0.00 N ATOM 0 H HIS A 21 3.221 0.150 -0.790 1.00 0.00 H new ATOM 0 HA HIS A 21 3.433 -1.815 1.366 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.564 -0.305 1.610 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.253 -0.254 -0.114 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.686 -2.460 2.864 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.341 -2.397 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.005 -4.255 2.497 1.00 0.00 H new ATOM 362 N THR A 22 2.260 -2.759 -1.568 1.00 0.00 N ATOM 363 CA THR A 22 2.017 -3.933 -2.467 1.00 0.00 C ATOM 364 C THR A 22 3.188 -4.895 -2.454 1.00 0.00 C ATOM 365 O THR A 22 3.011 -6.088 -2.614 1.00 0.00 O ATOM 366 CB THR A 22 1.780 -3.471 -3.910 1.00 0.00 C ATOM 367 OG1 THR A 22 0.827 -2.420 -3.824 1.00 0.00 O ATOM 368 CG2 THR A 22 1.052 -4.555 -4.734 1.00 0.00 C ATOM 0 H THR A 22 1.993 -1.866 -1.982 1.00 0.00 H new ATOM 0 HA THR A 22 1.131 -4.444 -2.090 1.00 0.00 H new ATOM 0 HB THR A 22 2.738 -3.215 -4.364 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.634 -2.079 -4.722 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.899 -4.197 -5.752 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.656 -5.462 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.087 -4.772 -4.277 1.00 0.00 H new ATOM 376 N ARG A 23 4.366 -4.346 -2.266 1.00 0.00 N ATOM 377 CA ARG A 23 5.563 -5.228 -2.234 1.00 0.00 C ATOM 378 C ARG A 23 5.736 -5.945 -0.865 1.00 0.00 C ATOM 379 O ARG A 23 6.811 -6.046 -0.308 1.00 0.00 O ATOM 380 CB ARG A 23 6.828 -4.394 -2.550 1.00 0.00 C ATOM 381 CG ARG A 23 6.954 -3.192 -1.595 1.00 0.00 C ATOM 382 CD ARG A 23 8.408 -2.710 -1.575 1.00 0.00 C ATOM 383 NE ARG A 23 9.209 -3.713 -0.806 1.00 0.00 N ATOM 384 CZ ARG A 23 9.872 -3.330 0.251 1.00 0.00 C ATOM 385 NH1 ARG A 23 11.057 -2.809 0.095 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.321 -3.481 1.424 1.00 0.00 N ATOM 0 H ARG A 23 4.543 -3.350 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 23 5.420 -6.001 -2.989 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.713 -5.024 -2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.786 -4.041 -3.580 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.296 -2.385 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.639 -3.476 -0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.792 -2.611 -2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.479 -1.727 -1.110 1.00 0.00 H new ATOM 0 HE ARG A 23 9.237 -4.688 -1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.450 -2.707 -0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.591 -2.504 0.909 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.390 -3.891 1.501 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.821 -3.189 2.264 1.00 0.00 H new ATOM 400 N THR A 24 4.610 -6.411 -0.392 1.00 0.00 N ATOM 401 CA THR A 24 4.431 -7.163 0.886 1.00 0.00 C ATOM 402 C THR A 24 3.829 -8.512 0.417 1.00 0.00 C ATOM 403 O THR A 24 3.953 -9.529 1.069 1.00 0.00 O ATOM 404 CB THR A 24 3.446 -6.402 1.810 1.00 0.00 C ATOM 405 OG1 THR A 24 3.417 -7.187 2.995 1.00 0.00 O ATOM 406 CG2 THR A 24 1.982 -6.421 1.295 1.00 0.00 C ATOM 0 H THR A 24 3.729 -6.286 -0.891 1.00 0.00 H new ATOM 0 HA THR A 24 5.350 -7.289 1.458 1.00 0.00 H new ATOM 0 HB THR A 24 3.769 -5.365 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.812 -6.774 3.646 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.345 -5.871 1.988 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.936 -5.954 0.311 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.635 -7.452 1.224 1.00 0.00 H new ATOM 414 N HIS A 25 3.194 -8.428 -0.732 1.00 0.00 N ATOM 415 CA HIS A 25 2.525 -9.568 -1.415 1.00 0.00 C ATOM 416 C HIS A 25 3.625 -10.159 -2.309 1.00 0.00 C ATOM 417 O HIS A 25 3.802 -11.359 -2.393 1.00 0.00 O ATOM 418 CB HIS A 25 1.369 -9.039 -2.282 1.00 0.00 C ATOM 419 CG HIS A 25 0.375 -8.196 -1.463 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.204 -8.609 -0.386 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.124 -6.908 -1.655 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.994 -7.692 0.070 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.977 -6.623 -0.685 1.00 0.00 N ATOM 0 H HIS A 25 3.114 -7.552 -1.249 1.00 0.00 H new ATOM 0 HA HIS A 25 2.107 -10.299 -0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.772 -8.436 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.844 -9.878 -2.738 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -0.060 -9.523 0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.144 -6.248 -2.467 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.593 -7.796 0.963 1.00 0.00 H new ATOM 431 N THR A 26 4.320 -9.252 -2.947 1.00 0.00 N ATOM 432 CA THR A 26 5.444 -9.592 -3.868 1.00 0.00 C ATOM 433 C THR A 26 6.674 -8.931 -3.234 1.00 0.00 C ATOM 434 O THR A 26 7.370 -8.152 -3.856 1.00 0.00 O ATOM 435 CB THR A 26 5.132 -9.010 -5.272 1.00 0.00 C ATOM 436 OG1 THR A 26 3.916 -9.633 -5.667 1.00 0.00 O ATOM 437 CG2 THR A 26 6.154 -9.482 -6.335 1.00 0.00 C ATOM 0 H THR A 26 4.146 -8.251 -2.862 1.00 0.00 H new ATOM 0 HA THR A 26 5.602 -10.663 -3.998 1.00 0.00 H new ATOM 0 HB THR A 26 5.126 -7.922 -5.214 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.655 -9.308 -6.554 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.898 -9.051 -7.303 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.154 -9.158 -6.047 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.131 -10.570 -6.405 1.00 0.00 H new ATOM 445 N GLY A 27 6.860 -9.293 -1.985 1.00 0.00 N ATOM 446 CA GLY A 27 7.978 -8.817 -1.102 1.00 0.00 C ATOM 447 C GLY A 27 9.058 -7.956 -1.779 1.00 0.00 C ATOM 448 O GLY A 27 9.238 -6.796 -1.460 1.00 0.00 O ATOM 0 H GLY A 27 6.236 -9.946 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.546 -8.243 -0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.461 -9.689 -0.661 1.00 0.00 H new ATOM 452 N GLU A 28 9.729 -8.583 -2.712 1.00 0.00 N ATOM 453 CA GLU A 28 10.818 -7.919 -3.486 1.00 0.00 C ATOM 454 C GLU A 28 10.213 -7.492 -4.830 1.00 0.00 C ATOM 455 O GLU A 28 10.328 -8.194 -5.817 1.00 0.00 O ATOM 456 CB GLU A 28 11.972 -8.932 -3.685 1.00 0.00 C ATOM 457 CG GLU A 28 13.141 -8.258 -4.457 1.00 0.00 C ATOM 458 CD GLU A 28 14.254 -9.286 -4.725 1.00 0.00 C ATOM 459 OE1 GLU A 28 13.979 -10.207 -5.479 1.00 0.00 O ATOM 460 OE2 GLU A 28 15.319 -9.096 -4.159 1.00 0.00 O ATOM 0 H GLU A 28 9.561 -9.554 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 28 11.220 -7.047 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.323 -9.291 -2.718 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.614 -9.801 -4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.778 -7.849 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 28 13.537 -7.423 -3.879 1.00 0.00 H new ATOM 467 N LYS A 29 9.576 -6.345 -4.759 1.00 0.00 N ATOM 468 CA LYS A 29 8.874 -5.638 -5.888 1.00 0.00 C ATOM 469 C LYS A 29 7.378 -5.947 -5.805 1.00 0.00 C ATOM 470 O LYS A 29 6.550 -5.408 -6.512 1.00 0.00 O ATOM 471 CB LYS A 29 9.387 -6.088 -7.310 1.00 0.00 C ATOM 472 CG LYS A 29 10.922 -5.858 -7.487 1.00 0.00 C ATOM 473 CD LYS A 29 11.313 -4.368 -7.312 1.00 0.00 C ATOM 474 CE LYS A 29 12.849 -4.234 -7.404 1.00 0.00 C ATOM 475 NZ LYS A 29 13.499 -4.996 -6.297 1.00 0.00 N ATOM 0 H LYS A 29 9.511 -5.827 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 29 9.081 -4.573 -5.780 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.161 -7.144 -7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.848 -5.536 -8.080 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.465 -6.462 -6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.227 -6.199 -8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.836 -3.761 -8.082 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.960 -3.997 -6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.197 -4.608 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.134 -3.183 -7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.461 -4.631 -6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.942 -4.885 -5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.547 -6.003 -6.551 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.094 -4.977 -0.429 1.00 0.00 ZN