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 -101:sc= 0.234 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -1.66 K(o=-1.4,f=-5.3) USER MOD Single : A 1 LYS N :NH3+ -155:sc= -0.582 (180deg=-1.65!) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0806) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0389 (180deg=-0.31) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.52 X(o=-2.5,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ -103:sc= -1.77 (180deg=-4.51!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -131:sc= -0.0307 (180deg=-0.965) USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.771 USER MOD Single : A 22 THR OG1 : rot -89:sc= 0.401 USER MOD Single : A 24 THR OG1 : rot -39:sc= 0.135 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.652 12.205 -3.285 1.00 0.00 N ATOM 2 CA LYS A 1 -6.813 11.269 -3.260 1.00 0.00 C ATOM 3 C LYS A 1 -6.458 10.031 -2.406 1.00 0.00 C ATOM 4 O LYS A 1 -5.302 9.836 -2.090 1.00 0.00 O ATOM 5 CB LYS A 1 -7.174 10.784 -4.693 1.00 0.00 C ATOM 6 CG LYS A 1 -7.643 11.941 -5.628 1.00 0.00 C ATOM 7 CD LYS A 1 -6.446 12.656 -6.314 1.00 0.00 C ATOM 8 CE LYS A 1 -6.968 13.683 -7.344 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.690 14.795 -6.661 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.989 13.171 -3.469 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.164 12.177 -2.367 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.992 11.920 -4.037 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.665 11.802 -2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.305 10.296 -5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.962 10.034 -4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.313 11.542 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.215 12.666 -5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.833 13.158 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.808 11.923 -6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.134 14.084 -7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.635 13.190 -8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.914 15.539 -7.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.571 14.433 -6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.089 15.190 -5.910 1.00 0.00 H new ATOM 25 N PRO A 2 -7.433 9.220 -2.051 1.00 0.00 N ATOM 26 CA PRO A 2 -7.195 7.854 -1.506 1.00 0.00 C ATOM 27 C PRO A 2 -6.846 6.890 -2.644 1.00 0.00 C ATOM 28 O PRO A 2 -7.237 7.067 -3.780 1.00 0.00 O ATOM 29 CB PRO A 2 -8.509 7.485 -0.793 1.00 0.00 C ATOM 30 CG PRO A 2 -9.320 8.817 -0.778 1.00 0.00 C ATOM 31 CD PRO A 2 -8.890 9.512 -2.080 1.00 0.00 C ATOM 0 HA PRO A 2 -6.354 7.803 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.044 6.698 -1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.325 7.119 0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.394 8.633 -0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.083 9.422 0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.382 9.095 -2.959 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.102 10.581 -2.073 1.00 0.00 H new ATOM 39 N PHE A 3 -6.101 5.894 -2.256 1.00 0.00 N ATOM 40 CA PHE A 3 -5.635 4.818 -3.183 1.00 0.00 C ATOM 41 C PHE A 3 -5.975 3.470 -2.555 1.00 0.00 C ATOM 42 O PHE A 3 -6.213 3.414 -1.367 1.00 0.00 O ATOM 43 CB PHE A 3 -4.120 4.979 -3.364 1.00 0.00 C ATOM 44 CG PHE A 3 -3.860 6.192 -4.273 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.825 6.026 -5.646 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.676 7.454 -3.741 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.608 7.106 -6.474 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.460 8.535 -4.570 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.426 8.362 -5.936 1.00 0.00 C ATOM 0 H PHE A 3 -5.782 5.775 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.118 4.881 -4.158 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.637 5.120 -2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.694 4.078 -3.805 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.969 5.044 -6.072 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.701 7.595 -2.670 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.581 6.968 -7.545 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.317 9.519 -4.147 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.257 9.209 -6.584 1.00 0.00 H new ATOM 59 N GLN A 4 -5.995 2.430 -3.350 1.00 0.00 N ATOM 60 CA GLN A 4 -6.317 1.072 -2.811 1.00 0.00 C ATOM 61 C GLN A 4 -5.392 0.008 -3.413 1.00 0.00 C ATOM 62 O GLN A 4 -4.838 0.189 -4.482 1.00 0.00 O ATOM 63 CB GLN A 4 -7.804 0.748 -3.140 1.00 0.00 C ATOM 64 CG GLN A 4 -8.199 -0.656 -2.604 1.00 0.00 C ATOM 65 CD GLN A 4 -9.681 -0.927 -2.872 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.117 -1.001 -4.004 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.489 -1.082 -1.861 1.00 0.00 N ATOM 0 H GLN A 4 -5.802 2.462 -4.351 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.164 1.066 -1.732 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.451 1.505 -2.698 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.958 0.786 -4.218 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.589 -1.421 -3.084 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.999 -0.714 -1.534 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.131 -1.021 -0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.479 -1.264 -2.023 1.00 0.00 H new ATOM 76 N CYS A 5 -5.264 -1.075 -2.689 1.00 0.00 N ATOM 77 CA CYS A 5 -4.410 -2.212 -3.133 1.00 0.00 C ATOM 78 C CYS A 5 -5.361 -3.221 -3.787 1.00 0.00 C ATOM 79 O CYS A 5 -6.424 -3.503 -3.269 1.00 0.00 O ATOM 80 CB CYS A 5 -3.728 -2.818 -1.910 1.00 0.00 C ATOM 81 SG CYS A 5 -2.716 -4.285 -2.208 1.00 0.00 S ATOM 0 H CYS A 5 -5.726 -1.219 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.633 -1.908 -3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.098 -2.054 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.496 -3.074 -1.181 1.00 0.00 H new ATOM 86 N LYS A 6 -4.946 -3.743 -4.913 1.00 0.00 N ATOM 87 CA LYS A 6 -5.790 -4.736 -5.649 1.00 0.00 C ATOM 88 C LYS A 6 -5.264 -6.147 -5.372 1.00 0.00 C ATOM 89 O LYS A 6 -5.258 -7.013 -6.227 1.00 0.00 O ATOM 90 CB LYS A 6 -5.725 -4.384 -7.165 1.00 0.00 C ATOM 91 CG LYS A 6 -4.256 -4.388 -7.680 1.00 0.00 C ATOM 92 CD LYS A 6 -4.239 -3.948 -9.162 1.00 0.00 C ATOM 93 CE LYS A 6 -2.795 -3.968 -9.706 1.00 0.00 C ATOM 94 NZ LYS A 6 -2.242 -5.354 -9.679 1.00 0.00 N ATOM 0 H LYS A 6 -4.054 -3.524 -5.357 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.829 -4.701 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.315 -5.103 -7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.170 -3.403 -7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.645 -3.713 -7.080 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.824 -5.384 -7.578 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.868 -4.613 -9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.657 -2.946 -9.257 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.780 -3.585 -10.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.166 -3.308 -9.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.407 -5.407 -10.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.969 -5.600 -8.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.964 -6.023 -10.015 1.00 0.00 H new ATOM 108 N THR A 7 -4.836 -6.308 -4.146 1.00 0.00 N ATOM 109 CA THR A 7 -4.286 -7.607 -3.674 1.00 0.00 C ATOM 110 C THR A 7 -4.932 -7.983 -2.339 1.00 0.00 C ATOM 111 O THR A 7 -5.301 -9.125 -2.146 1.00 0.00 O ATOM 112 CB THR A 7 -2.764 -7.463 -3.531 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.324 -7.034 -4.813 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.109 -8.840 -3.367 1.00 0.00 C ATOM 0 H THR A 7 -4.847 -5.573 -3.438 1.00 0.00 H new ATOM 0 HA THR A 7 -4.505 -8.401 -4.388 1.00 0.00 H new ATOM 0 HB THR A 7 -2.523 -6.811 -2.692 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.351 -6.917 -4.803 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.030 -8.720 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.504 -9.327 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.326 -9.453 -4.242 1.00 0.00 H new ATOM 122 N CYS A 8 -5.051 -7.015 -1.458 1.00 0.00 N ATOM 123 CA CYS A 8 -5.670 -7.284 -0.119 1.00 0.00 C ATOM 124 C CYS A 8 -6.923 -6.429 0.064 1.00 0.00 C ATOM 125 O CYS A 8 -7.805 -6.798 0.813 1.00 0.00 O ATOM 126 CB CYS A 8 -4.644 -6.971 0.986 1.00 0.00 C ATOM 127 SG CYS A 8 -4.055 -5.268 1.136 1.00 0.00 S ATOM 0 H CYS A 8 -4.747 -6.053 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.958 -8.333 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.083 -7.258 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.777 -7.612 0.828 1.00 0.00 H new ATOM 132 N GLN A 9 -6.930 -5.312 -0.626 1.00 0.00 N ATOM 133 CA GLN A 9 -8.042 -4.307 -0.619 1.00 0.00 C ATOM 134 C GLN A 9 -7.944 -3.457 0.642 1.00 0.00 C ATOM 135 O GLN A 9 -8.850 -3.350 1.446 1.00 0.00 O ATOM 136 CB GLN A 9 -9.459 -5.012 -0.703 1.00 0.00 C ATOM 137 CG GLN A 9 -9.663 -5.616 -2.118 1.00 0.00 C ATOM 138 CD GLN A 9 -8.700 -6.779 -2.405 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.803 -7.843 -1.827 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.750 -6.623 -3.286 1.00 0.00 N ATOM 0 H GLN A 9 -6.156 -5.042 -1.233 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.942 -3.670 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.530 -5.796 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.248 -4.291 -0.488 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.690 -5.967 -2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.520 -4.837 -2.866 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.652 -5.735 -3.779 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.105 -7.389 -3.482 1.00 0.00 H new ATOM 149 N ARG A 10 -6.781 -2.873 0.738 1.00 0.00 N ATOM 150 CA ARG A 10 -6.419 -1.976 1.871 1.00 0.00 C ATOM 151 C ARG A 10 -6.264 -0.610 1.202 1.00 0.00 C ATOM 152 O ARG A 10 -6.036 -0.576 0.010 1.00 0.00 O ATOM 153 CB ARG A 10 -5.105 -2.501 2.472 1.00 0.00 C ATOM 154 CG ARG A 10 -4.741 -1.723 3.743 1.00 0.00 C ATOM 155 CD ARG A 10 -3.518 -2.415 4.418 1.00 0.00 C ATOM 156 NE ARG A 10 -3.229 -1.825 5.769 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.962 -0.865 6.268 1.00 0.00 C ATOM 158 NH1 ARG A 10 -5.080 -1.180 6.865 1.00 0.00 N ATOM 159 NH2 ARG A 10 -3.559 0.370 6.151 1.00 0.00 N ATOM 0 H ARG A 10 -6.038 -2.987 0.048 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.140 -1.925 2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.204 -3.561 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.302 -2.408 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.502 -0.688 3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.588 -1.700 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.713 -3.483 4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.641 -2.311 3.779 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.442 -2.182 6.310 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.364 -2.157 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.669 -0.449 7.263 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.681 0.577 5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.122 1.129 6.536 1.00 0.00 H new ATOM 173 N LYS A 11 -6.380 0.468 1.936 1.00 0.00 N ATOM 174 CA LYS A 11 -6.235 1.810 1.282 1.00 0.00 C ATOM 175 C LYS A 11 -5.050 2.609 1.815 1.00 0.00 C ATOM 176 O LYS A 11 -4.509 2.318 2.864 1.00 0.00 O ATOM 177 CB LYS A 11 -7.542 2.603 1.491 1.00 0.00 C ATOM 178 CG LYS A 11 -8.686 1.860 0.759 1.00 0.00 C ATOM 179 CD LYS A 11 -10.003 2.677 0.731 1.00 0.00 C ATOM 180 CE LYS A 11 -10.586 2.897 2.147 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.786 3.892 2.919 1.00 0.00 N ATOM 0 H LYS A 11 -6.565 0.482 2.939 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.043 1.645 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.766 2.691 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.438 3.616 1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.377 1.641 -0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.866 0.904 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.819 3.643 0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.737 2.158 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.617 3.241 2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.606 1.949 2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.185 3.395 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.188 4.438 2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.427 4.538 3.423 1.00 0.00 H new ATOM 195 N PHE A 12 -4.699 3.604 1.039 1.00 0.00 N ATOM 196 CA PHE A 12 -3.559 4.511 1.362 1.00 0.00 C ATOM 197 C PHE A 12 -3.949 5.942 0.997 1.00 0.00 C ATOM 198 O PHE A 12 -5.056 6.180 0.553 1.00 0.00 O ATOM 199 CB PHE A 12 -2.344 4.007 0.551 1.00 0.00 C ATOM 200 CG PHE A 12 -2.130 2.539 0.957 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.353 2.215 2.051 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.748 1.526 0.244 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.203 0.898 2.429 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.598 0.212 0.621 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.825 -0.101 1.714 1.00 0.00 C ATOM 0 H PHE A 12 -5.174 3.830 0.165 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.307 4.508 2.422 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.530 4.091 -0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.458 4.603 0.768 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.861 2.996 2.612 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.354 1.770 -0.616 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.597 0.649 3.287 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.086 -0.572 0.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.705 -1.132 2.012 1.00 0.00 H new ATOM 215 N SER A 13 -3.022 6.845 1.182 1.00 0.00 N ATOM 216 CA SER A 13 -3.270 8.287 0.870 1.00 0.00 C ATOM 217 C SER A 13 -2.519 8.732 -0.389 1.00 0.00 C ATOM 218 O SER A 13 -2.921 9.688 -1.020 1.00 0.00 O ATOM 219 CB SER A 13 -2.834 9.124 2.088 1.00 0.00 C ATOM 220 OG SER A 13 -1.494 8.745 2.368 1.00 0.00 O ATOM 0 H SER A 13 -2.089 6.643 1.541 1.00 0.00 H new ATOM 0 HA SER A 13 -4.331 8.434 0.670 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.900 10.190 1.872 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.480 8.932 2.944 1.00 0.00 H new ATOM 0 HG SER A 13 -1.482 8.121 3.123 1.00 0.00 H new ATOM 226 N ARG A 14 -1.454 8.041 -0.719 1.00 0.00 N ATOM 227 CA ARG A 14 -0.659 8.405 -1.937 1.00 0.00 C ATOM 228 C ARG A 14 -0.523 7.186 -2.866 1.00 0.00 C ATOM 229 O ARG A 14 -0.850 6.080 -2.483 1.00 0.00 O ATOM 230 CB ARG A 14 0.728 8.889 -1.492 1.00 0.00 C ATOM 231 CG ARG A 14 0.589 9.962 -0.392 1.00 0.00 C ATOM 232 CD ARG A 14 1.966 10.563 -0.075 1.00 0.00 C ATOM 233 NE ARG A 14 2.238 11.658 -1.057 1.00 0.00 N ATOM 234 CZ ARG A 14 3.274 11.622 -1.854 1.00 0.00 C ATOM 235 NH1 ARG A 14 4.410 11.150 -1.418 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.133 12.064 -3.073 1.00 0.00 N ATOM 0 H ARG A 14 -1.100 7.239 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.168 9.198 -2.486 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.312 8.048 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.269 9.299 -2.345 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.093 10.746 -0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.159 9.521 0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.985 10.952 0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.738 9.796 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 14 1.600 12.452 -1.106 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.487 10.811 -0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.221 11.120 -2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.231 12.426 -3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.925 12.048 -3.716 1.00 0.00 H new ATOM 250 N SER A 15 -0.024 7.425 -4.057 1.00 0.00 N ATOM 251 CA SER A 15 0.153 6.313 -5.052 1.00 0.00 C ATOM 252 C SER A 15 1.602 5.794 -5.012 1.00 0.00 C ATOM 253 O SER A 15 2.058 5.103 -5.904 1.00 0.00 O ATOM 254 CB SER A 15 -0.191 6.862 -6.449 1.00 0.00 C ATOM 255 OG SER A 15 0.843 7.778 -6.784 1.00 0.00 O ATOM 0 H SER A 15 0.270 8.345 -4.385 1.00 0.00 H new ATOM 0 HA SER A 15 -0.506 5.479 -4.811 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.248 6.056 -7.180 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.162 7.357 -6.444 1.00 0.00 H new ATOM 0 HG SER A 15 0.670 8.156 -7.671 1.00 0.00 H new ATOM 261 N ASP A 16 2.256 6.170 -3.945 1.00 0.00 N ATOM 262 CA ASP A 16 3.673 5.802 -3.655 1.00 0.00 C ATOM 263 C ASP A 16 3.634 5.074 -2.310 1.00 0.00 C ATOM 264 O ASP A 16 4.463 4.226 -2.051 1.00 0.00 O ATOM 265 CB ASP A 16 4.532 7.087 -3.603 1.00 0.00 C ATOM 266 CG ASP A 16 3.849 8.184 -2.773 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.812 8.029 -1.565 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.399 9.120 -3.413 1.00 0.00 O ATOM 0 H ASP A 16 1.837 6.753 -3.221 1.00 0.00 H new ATOM 0 HA ASP A 16 4.118 5.163 -4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.507 6.858 -3.173 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.707 7.451 -4.616 1.00 0.00 H new ATOM 273 N HIS A 17 2.670 5.437 -1.487 1.00 0.00 N ATOM 274 CA HIS A 17 2.516 4.781 -0.147 1.00 0.00 C ATOM 275 C HIS A 17 2.095 3.374 -0.580 1.00 0.00 C ATOM 276 O HIS A 17 2.653 2.379 -0.164 1.00 0.00 O ATOM 277 CB HIS A 17 1.383 5.456 0.675 1.00 0.00 C ATOM 278 CG HIS A 17 1.837 6.780 1.311 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.063 7.554 1.998 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.061 7.431 1.336 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.723 8.585 2.413 1.00 0.00 C ATOM 282 NE2 HIS A 17 2.971 8.552 2.024 1.00 0.00 N ATOM 0 H HIS A 17 1.982 6.163 -1.690 1.00 0.00 H new ATOM 0 HA HIS A 17 3.401 4.827 0.488 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.527 5.641 0.026 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.049 4.775 1.457 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.076 7.377 2.185 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.961 7.071 0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.295 9.378 3.009 1.00 0.00 H new ATOM 290 N LEU A 18 1.102 3.357 -1.431 1.00 0.00 N ATOM 291 CA LEU A 18 0.557 2.087 -1.981 1.00 0.00 C ATOM 292 C LEU A 18 1.700 1.303 -2.680 1.00 0.00 C ATOM 293 O LEU A 18 1.861 0.118 -2.486 1.00 0.00 O ATOM 294 CB LEU A 18 -0.559 2.448 -2.984 1.00 0.00 C ATOM 295 CG LEU A 18 -1.133 1.176 -3.670 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.943 0.335 -2.684 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.034 1.604 -4.846 1.00 0.00 C ATOM 0 H LEU A 18 0.636 4.196 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 18 0.147 1.457 -1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.359 2.977 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.165 3.126 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.303 0.569 -4.031 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.332 -0.548 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.303 0.026 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.773 0.926 -2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.441 0.718 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.851 2.221 -4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.447 2.176 -5.565 1.00 0.00 H new ATOM 309 N LYS A 19 2.478 1.992 -3.483 1.00 0.00 N ATOM 310 CA LYS A 19 3.617 1.334 -4.223 1.00 0.00 C ATOM 311 C LYS A 19 4.730 0.785 -3.318 1.00 0.00 C ATOM 312 O LYS A 19 5.610 0.083 -3.778 1.00 0.00 O ATOM 313 CB LYS A 19 4.212 2.367 -5.208 1.00 0.00 C ATOM 314 CG LYS A 19 4.961 1.662 -6.374 1.00 0.00 C ATOM 315 CD LYS A 19 5.763 2.670 -7.248 1.00 0.00 C ATOM 316 CE LYS A 19 4.953 3.939 -7.605 1.00 0.00 C ATOM 317 NZ LYS A 19 3.602 3.599 -8.132 1.00 0.00 N ATOM 0 H LYS A 19 2.376 2.991 -3.662 1.00 0.00 H new ATOM 0 HA LYS A 19 3.205 0.466 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.415 2.992 -5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.898 3.027 -4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.641 0.914 -5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.242 1.133 -6.999 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.669 2.962 -6.717 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.077 2.176 -8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.851 4.567 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.498 4.522 -8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.430 4.127 -9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.551 2.578 -8.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.880 3.854 -7.428 1.00 0.00 H new ATOM 331 N THR A 20 4.661 1.122 -2.061 1.00 0.00 N ATOM 332 CA THR A 20 5.679 0.643 -1.077 1.00 0.00 C ATOM 333 C THR A 20 4.988 -0.539 -0.392 1.00 0.00 C ATOM 334 O THR A 20 5.587 -1.566 -0.144 1.00 0.00 O ATOM 335 CB THR A 20 5.993 1.779 -0.081 1.00 0.00 C ATOM 336 OG1 THR A 20 6.652 2.738 -0.895 1.00 0.00 O ATOM 337 CG2 THR A 20 7.055 1.355 0.956 1.00 0.00 C ATOM 0 H THR A 20 3.933 1.717 -1.665 1.00 0.00 H new ATOM 0 HA THR A 20 6.630 0.352 -1.522 1.00 0.00 H new ATOM 0 HB THR A 20 5.090 2.098 0.440 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.986 3.302 -1.341 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.248 2.183 1.639 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.690 0.497 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.978 1.086 0.442 1.00 0.00 H new ATOM 345 N HIS A 21 3.726 -0.330 -0.116 1.00 0.00 N ATOM 346 CA HIS A 21 2.871 -1.360 0.547 1.00 0.00 C ATOM 347 C HIS A 21 2.898 -2.694 -0.229 1.00 0.00 C ATOM 348 O HIS A 21 3.252 -3.719 0.318 1.00 0.00 O ATOM 349 CB HIS A 21 1.426 -0.813 0.625 1.00 0.00 C ATOM 350 CG HIS A 21 0.484 -1.978 0.919 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.316 -2.528 2.076 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.341 -2.691 0.064 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.533 -3.502 1.972 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.959 -3.631 0.742 1.00 0.00 N ATOM 0 H HIS A 21 3.238 0.540 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 21 3.255 -1.560 1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.349 -0.057 1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.152 -0.331 -0.314 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.780 -2.240 2.938 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.458 -2.503 -0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.848 -4.127 2.795 1.00 0.00 H new ATOM 362 N THR A 22 2.514 -2.605 -1.480 1.00 0.00 N ATOM 363 CA THR A 22 2.443 -3.737 -2.443 1.00 0.00 C ATOM 364 C THR A 22 3.635 -4.668 -2.358 1.00 0.00 C ATOM 365 O THR A 22 3.542 -5.828 -2.716 1.00 0.00 O ATOM 366 CB THR A 22 2.310 -3.124 -3.837 1.00 0.00 C ATOM 367 OG1 THR A 22 3.249 -2.060 -3.878 1.00 0.00 O ATOM 368 CG2 THR A 22 0.915 -2.507 -4.044 1.00 0.00 C ATOM 0 H THR A 22 2.226 -1.719 -1.895 1.00 0.00 H new ATOM 0 HA THR A 22 1.585 -4.365 -2.204 1.00 0.00 H new ATOM 0 HB THR A 22 2.471 -3.887 -4.599 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.823 -1.235 -3.563 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.851 -2.079 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.155 -3.280 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.750 -1.724 -3.304 1.00 0.00 H new ATOM 376 N ARG A 23 4.728 -4.125 -1.877 1.00 0.00 N ATOM 377 CA ARG A 23 5.957 -4.951 -1.748 1.00 0.00 C ATOM 378 C ARG A 23 5.905 -5.803 -0.459 1.00 0.00 C ATOM 379 O ARG A 23 6.906 -6.064 0.182 1.00 0.00 O ATOM 380 CB ARG A 23 7.185 -4.011 -1.725 1.00 0.00 C ATOM 381 CG ARG A 23 7.209 -3.182 -3.020 1.00 0.00 C ATOM 382 CD ARG A 23 8.425 -2.247 -3.016 1.00 0.00 C ATOM 383 NE ARG A 23 8.296 -1.366 -4.209 1.00 0.00 N ATOM 384 CZ ARG A 23 9.233 -1.347 -5.118 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.265 -0.568 -4.940 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.102 -2.110 -6.169 1.00 0.00 N ATOM 0 H ARG A 23 4.817 -3.156 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 23 6.031 -5.632 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.138 -3.352 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.102 -4.593 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.250 -3.843 -3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.292 -2.600 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.455 -1.656 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.352 -2.819 -3.056 1.00 0.00 H new ATOM 0 HE ARG A 23 7.472 -0.775 -4.317 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.328 0.011 -4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.008 -0.538 -5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.280 -2.705 -6.268 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.822 -2.111 -6.892 1.00 0.00 H new ATOM 400 N THR A 24 4.700 -6.207 -0.145 1.00 0.00 N ATOM 401 CA THR A 24 4.384 -7.048 1.044 1.00 0.00 C ATOM 402 C THR A 24 3.641 -8.294 0.508 1.00 0.00 C ATOM 403 O THR A 24 3.424 -9.245 1.232 1.00 0.00 O ATOM 404 CB THR A 24 3.487 -6.229 2.017 1.00 0.00 C ATOM 405 OG1 THR A 24 3.425 -7.028 3.190 1.00 0.00 O ATOM 406 CG2 THR A 24 2.006 -6.151 1.562 1.00 0.00 C ATOM 0 H THR A 24 3.878 -5.971 -0.701 1.00 0.00 H new ATOM 0 HA THR A 24 5.276 -7.349 1.593 1.00 0.00 H new ATOM 0 HB THR A 24 3.896 -5.223 2.107 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.356 -7.973 2.939 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.434 -5.567 2.283 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.951 -5.674 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.591 -7.157 1.500 1.00 0.00 H new ATOM 414 N HIS A 25 3.278 -8.228 -0.755 1.00 0.00 N ATOM 415 CA HIS A 25 2.550 -9.334 -1.443 1.00 0.00 C ATOM 416 C HIS A 25 3.446 -9.989 -2.503 1.00 0.00 C ATOM 417 O HIS A 25 3.669 -11.184 -2.465 1.00 0.00 O ATOM 418 CB HIS A 25 1.307 -8.794 -2.152 1.00 0.00 C ATOM 419 CG HIS A 25 0.323 -8.108 -1.201 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.149 -8.606 -0.104 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.271 -6.863 -1.302 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.970 -7.762 0.440 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.071 -6.669 -0.274 1.00 0.00 N ATOM 0 H HIS A 25 3.466 -7.423 -1.352 1.00 0.00 H new ATOM 0 HA HIS A 25 2.267 -10.064 -0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.614 -8.085 -2.921 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.800 -9.615 -2.659 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.088 -9.523 0.275 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.104 -6.157 -2.102 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.502 -7.938 1.363 1.00 0.00 H new ATOM 431 N THR A 26 3.931 -9.176 -3.415 1.00 0.00 N ATOM 432 CA THR A 26 4.817 -9.688 -4.513 1.00 0.00 C ATOM 433 C THR A 26 6.187 -8.999 -4.420 1.00 0.00 C ATOM 434 O THR A 26 6.707 -8.444 -5.368 1.00 0.00 O ATOM 435 CB THR A 26 4.109 -9.397 -5.873 1.00 0.00 C ATOM 436 OG1 THR A 26 2.857 -10.061 -5.746 1.00 0.00 O ATOM 437 CG2 THR A 26 4.803 -10.116 -7.061 1.00 0.00 C ATOM 0 H THR A 26 3.750 -8.173 -3.446 1.00 0.00 H new ATOM 0 HA THR A 26 4.984 -10.762 -4.426 1.00 0.00 H new ATOM 0 HB THR A 26 4.089 -8.324 -6.061 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.333 -9.931 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.275 -9.883 -7.986 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.836 -9.777 -7.138 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.786 -11.193 -6.894 1.00 0.00 H new ATOM 445 N GLY A 27 6.719 -9.072 -3.228 1.00 0.00 N ATOM 446 CA GLY A 27 8.050 -8.476 -2.908 1.00 0.00 C ATOM 447 C GLY A 27 8.885 -9.612 -2.310 1.00 0.00 C ATOM 448 O GLY A 27 9.374 -9.503 -1.201 1.00 0.00 O ATOM 0 H GLY A 27 6.270 -9.536 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.523 -8.073 -3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.949 -7.652 -2.202 1.00 0.00 H new ATOM 452 N GLU A 28 9.011 -10.668 -3.079 1.00 0.00 N ATOM 453 CA GLU A 28 9.791 -11.872 -2.643 1.00 0.00 C ATOM 454 C GLU A 28 10.940 -12.230 -3.596 1.00 0.00 C ATOM 455 O GLU A 28 12.084 -12.233 -3.189 1.00 0.00 O ATOM 456 CB GLU A 28 8.802 -13.054 -2.524 1.00 0.00 C ATOM 457 CG GLU A 28 9.506 -14.316 -1.961 1.00 0.00 C ATOM 458 CD GLU A 28 8.513 -15.495 -1.984 1.00 0.00 C ATOM 459 OE1 GLU A 28 8.233 -15.948 -3.083 1.00 0.00 O ATOM 460 OE2 GLU A 28 8.089 -15.879 -0.908 1.00 0.00 O ATOM 0 H GLU A 28 8.598 -10.748 -4.008 1.00 0.00 H new ATOM 0 HA GLU A 28 10.263 -11.649 -1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.974 -12.775 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.377 -13.277 -3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.387 -14.554 -2.557 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.850 -14.133 -0.943 1.00 0.00 H new ATOM 467 N LYS A 29 10.564 -12.508 -4.820 1.00 0.00 N ATOM 468 CA LYS A 29 11.506 -12.895 -5.933 1.00 0.00 C ATOM 469 C LYS A 29 12.957 -13.175 -5.515 1.00 0.00 C ATOM 470 O LYS A 29 13.293 -14.227 -5.010 1.00 0.00 O ATOM 471 CB LYS A 29 11.541 -11.786 -7.007 1.00 0.00 C ATOM 472 CG LYS A 29 10.169 -11.662 -7.714 1.00 0.00 C ATOM 473 CD LYS A 29 10.311 -10.788 -8.986 1.00 0.00 C ATOM 474 CE LYS A 29 10.649 -9.325 -8.636 1.00 0.00 C ATOM 475 NZ LYS A 29 10.853 -8.548 -9.891 1.00 0.00 N ATOM 0 H LYS A 29 9.587 -12.482 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 29 11.099 -13.835 -6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.805 -10.834 -6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.315 -12.009 -7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.796 -12.651 -7.981 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.439 -11.219 -7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.092 -11.199 -9.625 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.383 -10.821 -9.556 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.842 -8.884 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.548 -9.285 -8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.081 -7.561 -9.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.637 -8.964 -10.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.984 -8.576 -10.462 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.141 -4.991 -0.100 1.00 0.00 ZN