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= 0.12 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.78! K(o=-2.7!,f=-3.8) USER MOD Set 2.1: A 4 GLN : amide:sc= -3.62 X(o=-3.7,f=-4) USER MOD Set 2.2: A 11 LYS NZ :NH3+ 158:sc= -0.0702 (180deg=-0.565) USER MOD Single : A 1 LYS N :NH3+ -131:sc= -0.607 (180deg=-2.43!) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= -0.0268 (180deg=-0.262) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -3.06! C(o=-4.7!,f=-3.1!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00582 USER MOD Single : A 22 THR OG1 : rot 14:sc= 0.794 USER MOD Single : A 24 THR OG1 : rot -88:sc= 1.2 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 142:sc= -2.34 (180deg=-4.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.867 12.143 -2.857 1.00 0.00 N ATOM 2 CA LYS A 1 -7.047 11.125 -3.931 1.00 0.00 C ATOM 3 C LYS A 1 -6.605 9.739 -3.405 1.00 0.00 C ATOM 4 O LYS A 1 -5.546 9.259 -3.756 1.00 0.00 O ATOM 5 CB LYS A 1 -6.204 11.524 -5.178 1.00 0.00 C ATOM 6 CG LYS A 1 -6.741 12.849 -5.774 1.00 0.00 C ATOM 7 CD LYS A 1 -5.922 13.214 -7.034 1.00 0.00 C ATOM 8 CE LYS A 1 -6.454 14.523 -7.653 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.854 14.347 -8.138 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.736 12.707 -2.764 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.667 11.665 -1.955 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.073 12.769 -3.101 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.097 11.077 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.157 11.639 -4.898 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.249 10.733 -5.927 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.795 12.745 -6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.669 13.648 -5.036 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.870 13.328 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.984 12.407 -7.764 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.418 15.322 -6.912 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.813 14.827 -8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.105 15.136 -8.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.931 13.450 -8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.503 14.332 -7.326 1.00 0.00 H new ATOM 25 N PRO A 2 -7.423 9.131 -2.568 1.00 0.00 N ATOM 26 CA PRO A 2 -7.179 7.763 -2.017 1.00 0.00 C ATOM 27 C PRO A 2 -6.822 6.716 -3.078 1.00 0.00 C ATOM 28 O PRO A 2 -7.161 6.831 -4.240 1.00 0.00 O ATOM 29 CB PRO A 2 -8.470 7.437 -1.262 1.00 0.00 C ATOM 30 CG PRO A 2 -8.930 8.836 -0.786 1.00 0.00 C ATOM 31 CD PRO A 2 -8.698 9.699 -2.036 1.00 0.00 C ATOM 0 HA PRO A 2 -6.300 7.741 -1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.210 6.962 -1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.293 6.760 -0.426 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.976 8.838 -0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.347 9.188 0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.515 9.610 -2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.603 10.757 -1.791 1.00 0.00 H new ATOM 39 N PHE A 3 -6.132 5.724 -2.590 1.00 0.00 N ATOM 40 CA PHE A 3 -5.664 4.571 -3.415 1.00 0.00 C ATOM 41 C PHE A 3 -6.130 3.305 -2.710 1.00 0.00 C ATOM 42 O PHE A 3 -6.299 3.309 -1.507 1.00 0.00 O ATOM 43 CB PHE A 3 -4.130 4.586 -3.496 1.00 0.00 C ATOM 44 CG PHE A 3 -3.651 5.675 -4.459 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.573 6.987 -4.042 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.294 5.358 -5.757 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.145 7.971 -4.908 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.864 6.342 -6.623 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.790 7.651 -6.198 1.00 0.00 C ATOM 0 H PHE A 3 -5.861 5.662 -1.609 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.063 4.623 -4.428 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.710 4.759 -2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.769 3.613 -3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.849 7.246 -3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.352 4.334 -6.095 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.088 8.996 -4.573 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.585 6.086 -7.635 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.455 8.423 -6.875 1.00 0.00 H new ATOM 59 N GLN A 4 -6.317 2.266 -3.478 1.00 0.00 N ATOM 60 CA GLN A 4 -6.767 0.964 -2.909 1.00 0.00 C ATOM 61 C GLN A 4 -5.838 -0.124 -3.439 1.00 0.00 C ATOM 62 O GLN A 4 -5.469 -0.114 -4.598 1.00 0.00 O ATOM 63 CB GLN A 4 -8.220 0.686 -3.363 1.00 0.00 C ATOM 64 CG GLN A 4 -8.766 -0.645 -2.797 1.00 0.00 C ATOM 65 CD GLN A 4 -9.093 -0.511 -1.308 1.00 0.00 C ATOM 66 OE1 GLN A 4 -9.932 0.274 -0.916 1.00 0.00 O ATOM 67 NE2 GLN A 4 -8.463 -1.256 -0.447 1.00 0.00 N ATOM 0 H GLN A 4 -6.175 2.264 -4.488 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.737 0.984 -1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.862 1.506 -3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.259 0.659 -4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.661 -0.938 -3.345 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.030 -1.436 -2.942 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.756 -1.919 -0.767 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.676 -1.177 0.547 1.00 0.00 H new ATOM 76 N CYS A 5 -5.495 -1.036 -2.570 1.00 0.00 N ATOM 77 CA CYS A 5 -4.606 -2.155 -2.959 1.00 0.00 C ATOM 78 C CYS A 5 -5.615 -3.210 -3.389 1.00 0.00 C ATOM 79 O CYS A 5 -6.259 -3.817 -2.557 1.00 0.00 O ATOM 80 CB CYS A 5 -3.816 -2.654 -1.773 1.00 0.00 C ATOM 81 SG CYS A 5 -2.797 -4.085 -2.191 1.00 0.00 S ATOM 0 H CYS A 5 -5.799 -1.049 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.871 -1.889 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.179 -1.853 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.501 -2.920 -0.967 1.00 0.00 H new ATOM 86 N LYS A 6 -5.736 -3.409 -4.676 1.00 0.00 N ATOM 87 CA LYS A 6 -6.710 -4.423 -5.173 1.00 0.00 C ATOM 88 C LYS A 6 -5.991 -5.766 -5.280 1.00 0.00 C ATOM 89 O LYS A 6 -6.131 -6.519 -6.224 1.00 0.00 O ATOM 90 CB LYS A 6 -7.264 -3.929 -6.543 1.00 0.00 C ATOM 91 CG LYS A 6 -6.146 -3.599 -7.565 1.00 0.00 C ATOM 92 CD LYS A 6 -6.821 -3.093 -8.858 1.00 0.00 C ATOM 93 CE LYS A 6 -5.753 -2.603 -9.844 1.00 0.00 C ATOM 94 NZ LYS A 6 -6.407 -2.070 -11.074 1.00 0.00 N ATOM 0 H LYS A 6 -5.208 -2.918 -5.397 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.554 -4.552 -4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.917 -4.695 -6.962 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.876 -3.041 -6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.474 -2.841 -7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.543 -4.484 -7.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.407 -3.893 -9.310 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.513 -2.284 -8.625 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.145 -1.827 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.082 -3.422 -10.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.679 -1.739 -11.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.969 -2.822 -11.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.030 -1.277 -10.820 1.00 0.00 H new ATOM 108 N THR A 7 -5.225 -5.990 -4.239 1.00 0.00 N ATOM 109 CA THR A 7 -4.417 -7.219 -4.075 1.00 0.00 C ATOM 110 C THR A 7 -4.850 -7.807 -2.725 1.00 0.00 C ATOM 111 O THR A 7 -5.033 -9.003 -2.617 1.00 0.00 O ATOM 112 CB THR A 7 -2.919 -6.861 -4.058 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.707 -6.066 -5.218 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.054 -8.107 -4.319 1.00 0.00 C ATOM 0 H THR A 7 -5.130 -5.332 -3.465 1.00 0.00 H new ATOM 0 HA THR A 7 -4.568 -7.928 -4.889 1.00 0.00 H new ATOM 0 HB THR A 7 -2.668 -6.398 -3.103 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.765 -5.801 -5.265 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.000 -7.828 -4.302 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.245 -8.851 -3.546 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.303 -8.525 -5.294 1.00 0.00 H new ATOM 122 N CYS A 8 -5.000 -6.948 -1.734 1.00 0.00 N ATOM 123 CA CYS A 8 -5.425 -7.429 -0.374 1.00 0.00 C ATOM 124 C CYS A 8 -6.696 -6.701 0.057 1.00 0.00 C ATOM 125 O CYS A 8 -7.540 -7.287 0.705 1.00 0.00 O ATOM 126 CB CYS A 8 -4.325 -7.158 0.658 1.00 0.00 C ATOM 127 SG CYS A 8 -3.994 -5.436 1.098 1.00 0.00 S ATOM 0 H CYS A 8 -4.847 -5.942 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.610 -8.502 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.582 -7.694 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.398 -7.593 0.283 1.00 0.00 H new ATOM 132 N GLN A 9 -6.744 -5.446 -0.329 1.00 0.00 N ATOM 133 CA GLN A 9 -7.849 -4.457 -0.079 1.00 0.00 C ATOM 134 C GLN A 9 -7.582 -3.614 1.168 1.00 0.00 C ATOM 135 O GLN A 9 -8.266 -3.673 2.171 1.00 0.00 O ATOM 136 CB GLN A 9 -9.255 -5.159 0.058 1.00 0.00 C ATOM 137 CG GLN A 9 -9.739 -5.650 -1.335 1.00 0.00 C ATOM 138 CD GLN A 9 -8.866 -6.772 -1.915 1.00 0.00 C ATOM 139 OE1 GLN A 9 -7.908 -6.467 -2.746 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -9.043 -7.935 -1.616 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.980 -5.031 -0.862 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.870 -3.804 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.185 -6.001 0.746 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.980 -4.462 0.480 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.767 -6.004 -1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.746 -4.809 -2.028 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.789 -8.187 -0.967 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.446 -8.660 -2.013 1.00 0.00 H new ATOM 149 N ARG A 10 -6.541 -2.839 1.011 1.00 0.00 N ATOM 150 CA ARG A 10 -6.053 -1.898 2.064 1.00 0.00 C ATOM 151 C ARG A 10 -6.092 -0.524 1.382 1.00 0.00 C ATOM 152 O ARG A 10 -5.987 -0.476 0.175 1.00 0.00 O ATOM 153 CB ARG A 10 -4.625 -2.319 2.461 1.00 0.00 C ATOM 154 CG ARG A 10 -4.089 -1.385 3.566 1.00 0.00 C ATOM 155 CD ARG A 10 -2.774 -1.957 4.112 1.00 0.00 C ATOM 156 NE ARG A 10 -2.175 -0.935 5.022 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.957 -1.207 6.281 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.941 -1.632 7.025 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.751 -1.039 6.751 1.00 0.00 N ATOM 0 H ARG A 10 -5.985 -2.820 0.156 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.644 -1.890 2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.626 -3.350 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.970 -2.280 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.927 -0.384 3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.821 -1.293 4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.956 -2.887 4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.090 -2.189 3.296 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.933 -0.014 4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.871 -1.749 6.623 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.780 -1.847 8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.007 -0.703 6.139 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.552 -1.244 7.730 1.00 0.00 H new ATOM 173 N LYS A 11 -6.229 0.545 2.128 1.00 0.00 N ATOM 174 CA LYS A 11 -6.278 1.901 1.482 1.00 0.00 C ATOM 175 C LYS A 11 -5.057 2.757 1.816 1.00 0.00 C ATOM 176 O LYS A 11 -4.398 2.553 2.818 1.00 0.00 O ATOM 177 CB LYS A 11 -7.545 2.635 1.954 1.00 0.00 C ATOM 178 CG LYS A 11 -8.792 1.881 1.469 1.00 0.00 C ATOM 179 CD LYS A 11 -10.055 2.556 2.045 1.00 0.00 C ATOM 180 CE LYS A 11 -11.304 1.736 1.668 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.217 0.361 2.242 1.00 0.00 N ATOM 0 H LYS A 11 -6.308 0.542 3.145 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.287 1.749 0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.552 2.706 3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.552 3.654 1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.830 1.882 0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.747 0.839 1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.974 2.635 3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.145 3.571 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.200 2.235 2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.396 1.679 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.171 -0.047 2.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.630 -0.236 1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.789 0.406 3.189 1.00 0.00 H new ATOM 195 N PHE A 12 -4.810 3.697 0.936 1.00 0.00 N ATOM 196 CA PHE A 12 -3.662 4.641 1.077 1.00 0.00 C ATOM 197 C PHE A 12 -4.120 6.029 0.628 1.00 0.00 C ATOM 198 O PHE A 12 -5.257 6.210 0.238 1.00 0.00 O ATOM 199 CB PHE A 12 -2.501 4.100 0.206 1.00 0.00 C ATOM 200 CG PHE A 12 -2.125 2.722 0.759 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.327 2.612 1.882 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.608 1.577 0.151 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.016 1.370 2.391 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.298 0.337 0.661 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.503 0.237 1.781 1.00 0.00 C ATOM 0 H PHE A 12 -5.376 3.851 0.101 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.316 4.721 2.108 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.805 4.026 -0.838 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.646 4.775 0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.946 3.502 2.362 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.231 1.657 -0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.391 1.286 3.268 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.677 -0.555 0.184 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.261 -0.736 2.183 1.00 0.00 H new ATOM 215 N SER A 13 -3.209 6.962 0.689 1.00 0.00 N ATOM 216 CA SER A 13 -3.499 8.375 0.289 1.00 0.00 C ATOM 217 C SER A 13 -2.799 8.703 -1.033 1.00 0.00 C ATOM 218 O SER A 13 -3.339 9.412 -1.862 1.00 0.00 O ATOM 219 CB SER A 13 -3.003 9.296 1.414 1.00 0.00 C ATOM 220 OG SER A 13 -1.632 8.962 1.590 1.00 0.00 O ATOM 0 H SER A 13 -2.253 6.803 1.006 1.00 0.00 H new ATOM 0 HA SER A 13 -4.569 8.518 0.139 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.121 10.346 1.145 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.568 9.136 2.332 1.00 0.00 H new ATOM 0 HG SER A 13 -1.248 9.519 2.299 1.00 0.00 H new ATOM 226 N ARG A 14 -1.613 8.168 -1.172 1.00 0.00 N ATOM 227 CA ARG A 14 -0.787 8.383 -2.397 1.00 0.00 C ATOM 228 C ARG A 14 -0.491 7.066 -3.119 1.00 0.00 C ATOM 229 O ARG A 14 -0.878 5.994 -2.695 1.00 0.00 O ATOM 230 CB ARG A 14 0.537 9.042 -1.994 1.00 0.00 C ATOM 231 CG ARG A 14 0.324 10.504 -1.570 1.00 0.00 C ATOM 232 CD ARG A 14 1.628 11.029 -0.937 1.00 0.00 C ATOM 233 NE ARG A 14 1.521 12.510 -0.789 1.00 0.00 N ATOM 234 CZ ARG A 14 1.528 13.048 0.401 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.653 13.133 1.057 1.00 0.00 N ATOM 236 NH2 ARG A 14 0.403 13.483 0.896 1.00 0.00 N ATOM 0 H ARG A 14 -1.172 7.576 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.348 9.023 -3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.989 8.485 -1.173 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.236 9.001 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.051 11.112 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.498 10.575 -0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.792 10.562 0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.483 10.772 -1.563 1.00 0.00 H new ATOM 0 HE ARG A 14 1.442 13.101 -1.616 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.515 12.781 0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.671 13.551 1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.458 13.399 0.356 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.384 13.907 1.824 1.00 0.00 H new ATOM 250 N SER A 15 0.215 7.221 -4.207 1.00 0.00 N ATOM 251 CA SER A 15 0.615 6.069 -5.061 1.00 0.00 C ATOM 252 C SER A 15 2.020 5.640 -4.613 1.00 0.00 C ATOM 253 O SER A 15 2.369 4.480 -4.709 1.00 0.00 O ATOM 254 CB SER A 15 0.603 6.530 -6.529 1.00 0.00 C ATOM 255 OG SER A 15 1.592 7.546 -6.622 1.00 0.00 O ATOM 0 H SER A 15 0.539 8.126 -4.547 1.00 0.00 H new ATOM 0 HA SER A 15 -0.065 5.223 -4.966 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.828 5.702 -7.201 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.378 6.912 -6.811 1.00 0.00 H new ATOM 0 HG SER A 15 1.632 7.880 -7.542 1.00 0.00 H new ATOM 261 N ASP A 16 2.780 6.588 -4.111 1.00 0.00 N ATOM 262 CA ASP A 16 4.167 6.290 -3.637 1.00 0.00 C ATOM 263 C ASP A 16 4.084 5.739 -2.200 1.00 0.00 C ATOM 264 O ASP A 16 5.073 5.642 -1.499 1.00 0.00 O ATOM 265 CB ASP A 16 5.021 7.591 -3.662 1.00 0.00 C ATOM 266 CG ASP A 16 4.333 8.714 -2.863 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.466 9.335 -3.452 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.706 8.884 -1.712 1.00 0.00 O ATOM 0 H ASP A 16 2.494 7.562 -4.010 1.00 0.00 H new ATOM 0 HA ASP A 16 4.637 5.553 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.007 7.392 -3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.172 7.912 -4.693 1.00 0.00 H new ATOM 273 N HIS A 17 2.873 5.394 -1.832 1.00 0.00 N ATOM 274 CA HIS A 17 2.546 4.827 -0.500 1.00 0.00 C ATOM 275 C HIS A 17 2.123 3.411 -0.879 1.00 0.00 C ATOM 276 O HIS A 17 2.690 2.446 -0.403 1.00 0.00 O ATOM 277 CB HIS A 17 1.379 5.612 0.145 1.00 0.00 C ATOM 278 CG HIS A 17 1.873 6.955 0.706 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.134 7.807 1.341 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.127 7.550 0.691 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.845 8.829 1.690 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.091 8.714 1.308 1.00 0.00 N ATOM 0 H HIS A 17 2.061 5.492 -2.441 1.00 0.00 H new ATOM 0 HA HIS A 17 3.356 4.866 0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.598 5.786 -0.595 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.934 5.020 0.944 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.140 7.690 1.537 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.008 7.120 0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.456 9.678 2.233 1.00 0.00 H new ATOM 290 N LEU A 18 1.126 3.333 -1.734 1.00 0.00 N ATOM 291 CA LEU A 18 0.612 2.011 -2.209 1.00 0.00 C ATOM 292 C LEU A 18 1.843 1.172 -2.616 1.00 0.00 C ATOM 293 O LEU A 18 1.948 0.018 -2.266 1.00 0.00 O ATOM 294 CB LEU A 18 -0.335 2.259 -3.407 1.00 0.00 C ATOM 295 CG LEU A 18 -0.949 0.924 -3.918 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.916 0.336 -2.881 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.718 1.195 -5.226 1.00 0.00 C ATOM 0 H LEU A 18 0.643 4.142 -2.126 1.00 0.00 H new ATOM 0 HA LEU A 18 0.049 1.478 -1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.133 2.940 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.214 2.744 -4.215 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.143 0.210 -4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.333 -0.597 -3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.380 0.143 -1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.723 1.044 -2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.152 0.265 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.513 1.917 -5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.034 1.595 -5.974 1.00 0.00 H new ATOM 309 N LYS A 19 2.750 1.768 -3.357 1.00 0.00 N ATOM 310 CA LYS A 19 3.991 1.044 -3.794 1.00 0.00 C ATOM 311 C LYS A 19 4.659 0.408 -2.564 1.00 0.00 C ATOM 312 O LYS A 19 4.730 -0.797 -2.467 1.00 0.00 O ATOM 313 CB LYS A 19 4.949 2.056 -4.451 1.00 0.00 C ATOM 314 CG LYS A 19 6.259 1.360 -4.914 1.00 0.00 C ATOM 315 CD LYS A 19 7.366 2.417 -5.132 1.00 0.00 C ATOM 316 CE LYS A 19 6.976 3.430 -6.225 1.00 0.00 C ATOM 317 NZ LYS A 19 8.070 4.433 -6.379 1.00 0.00 N ATOM 0 H LYS A 19 2.683 2.733 -3.681 1.00 0.00 H new ATOM 0 HA LYS A 19 3.743 0.261 -4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.460 2.524 -5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.185 2.851 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.579 0.634 -4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.082 0.810 -5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.555 2.945 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.295 1.920 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.803 2.915 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.044 3.929 -5.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.811 5.119 -7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.214 4.931 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.949 3.949 -6.651 1.00 0.00 H new ATOM 331 N THR A 20 5.136 1.234 -1.664 1.00 0.00 N ATOM 332 CA THR A 20 5.805 0.729 -0.418 1.00 0.00 C ATOM 333 C THR A 20 5.069 -0.503 0.144 1.00 0.00 C ATOM 334 O THR A 20 5.667 -1.500 0.497 1.00 0.00 O ATOM 335 CB THR A 20 5.823 1.872 0.625 1.00 0.00 C ATOM 336 OG1 THR A 20 6.551 2.908 -0.020 1.00 0.00 O ATOM 337 CG2 THR A 20 6.671 1.501 1.865 1.00 0.00 C ATOM 0 H THR A 20 5.091 2.250 -1.739 1.00 0.00 H new ATOM 0 HA THR A 20 6.824 0.421 -0.652 1.00 0.00 H new ATOM 0 HB THR A 20 4.808 2.113 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.612 3.684 0.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.659 2.328 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.254 0.612 2.338 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.697 1.301 1.557 1.00 0.00 H new ATOM 345 N HIS A 21 3.770 -0.364 0.191 1.00 0.00 N ATOM 346 CA HIS A 21 2.887 -1.455 0.705 1.00 0.00 C ATOM 347 C HIS A 21 2.902 -2.765 -0.122 1.00 0.00 C ATOM 348 O HIS A 21 3.161 -3.820 0.421 1.00 0.00 O ATOM 349 CB HIS A 21 1.437 -0.901 0.781 1.00 0.00 C ATOM 350 CG HIS A 21 0.494 -2.087 0.960 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.394 -2.775 2.050 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.385 -2.690 0.072 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.460 -3.729 1.884 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.957 -3.707 0.677 1.00 0.00 N ATOM 0 H HIS A 21 3.274 0.475 -0.111 1.00 0.00 H new ATOM 0 HA HIS A 21 3.279 -1.739 1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.337 -0.204 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.190 -0.350 -0.127 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.911 -2.592 2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.568 -2.377 -0.945 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.728 -4.449 2.643 1.00 0.00 H new ATOM 362 N THR A 22 2.619 -2.662 -1.396 1.00 0.00 N ATOM 363 CA THR A 22 2.578 -3.813 -2.331 1.00 0.00 C ATOM 364 C THR A 22 3.782 -4.736 -2.236 1.00 0.00 C ATOM 365 O THR A 22 3.708 -5.849 -2.720 1.00 0.00 O ATOM 366 CB THR A 22 2.404 -3.233 -3.753 1.00 0.00 C ATOM 367 OG1 THR A 22 3.365 -2.207 -3.904 1.00 0.00 O ATOM 368 CG2 THR A 22 1.022 -2.567 -3.934 1.00 0.00 C ATOM 0 H THR A 22 2.403 -1.771 -1.843 1.00 0.00 H new ATOM 0 HA THR A 22 1.741 -4.457 -2.062 1.00 0.00 H new ATOM 0 HB THR A 22 2.510 -4.043 -4.475 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.030 -2.274 -3.187 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.938 -2.172 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.238 -3.305 -3.767 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.913 -1.754 -3.217 1.00 0.00 H new ATOM 376 N ARG A 23 4.855 -4.291 -1.620 1.00 0.00 N ATOM 377 CA ARG A 23 6.042 -5.192 -1.513 1.00 0.00 C ATOM 378 C ARG A 23 5.825 -6.305 -0.446 1.00 0.00 C ATOM 379 O ARG A 23 6.762 -6.867 0.087 1.00 0.00 O ATOM 380 CB ARG A 23 7.308 -4.361 -1.135 1.00 0.00 C ATOM 381 CG ARG A 23 7.909 -3.624 -2.354 1.00 0.00 C ATOM 382 CD ARG A 23 6.953 -2.556 -2.887 1.00 0.00 C ATOM 383 NE ARG A 23 7.645 -1.820 -3.988 1.00 0.00 N ATOM 384 CZ ARG A 23 7.236 -1.888 -5.230 1.00 0.00 C ATOM 385 NH1 ARG A 23 5.966 -1.963 -5.530 1.00 0.00 N ATOM 386 NH2 ARG A 23 8.145 -1.878 -6.164 1.00 0.00 N ATOM 0 H ARG A 23 4.957 -3.368 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 23 6.181 -5.669 -2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.047 -3.634 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.060 -5.023 -0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.854 -3.160 -2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.130 -4.343 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.036 -3.016 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.668 -1.869 -2.090 1.00 0.00 H new ATOM 0 HE ARG A 23 8.460 -1.248 -3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.266 -1.970 -4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.675 -2.015 -6.506 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.132 -1.819 -5.914 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.869 -1.929 -7.145 1.00 0.00 H new ATOM 400 N THR A 24 4.572 -6.579 -0.183 1.00 0.00 N ATOM 401 CA THR A 24 4.124 -7.619 0.797 1.00 0.00 C ATOM 402 C THR A 24 3.401 -8.721 -0.002 1.00 0.00 C ATOM 403 O THR A 24 3.160 -9.805 0.494 1.00 0.00 O ATOM 404 CB THR A 24 3.151 -6.991 1.820 1.00 0.00 C ATOM 405 OG1 THR A 24 2.165 -6.297 1.062 1.00 0.00 O ATOM 406 CG2 THR A 24 3.850 -5.925 2.683 1.00 0.00 C ATOM 0 H THR A 24 3.797 -6.094 -0.636 1.00 0.00 H new ATOM 0 HA THR A 24 4.975 -8.030 1.341 1.00 0.00 H new ATOM 0 HB THR A 24 2.754 -7.776 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.468 -5.381 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.136 -5.505 3.391 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.675 -6.382 3.228 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.234 -5.132 2.041 1.00 0.00 H new ATOM 414 N HIS A 25 3.083 -8.382 -1.228 1.00 0.00 N ATOM 415 CA HIS A 25 2.383 -9.297 -2.176 1.00 0.00 C ATOM 416 C HIS A 25 3.415 -9.633 -3.259 1.00 0.00 C ATOM 417 O HIS A 25 3.565 -10.772 -3.656 1.00 0.00 O ATOM 418 CB HIS A 25 1.181 -8.578 -2.815 1.00 0.00 C ATOM 419 CG HIS A 25 0.264 -7.972 -1.744 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.095 -8.554 -0.646 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.369 -6.740 -1.700 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.878 -7.776 0.030 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.072 -6.641 -0.593 1.00 0.00 N ATOM 0 H HIS A 25 3.292 -7.465 -1.624 1.00 0.00 H new ATOM 0 HA HIS A 25 2.009 -10.189 -1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.536 -7.792 -3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.616 -9.282 -3.426 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.196 -9.488 -0.356 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.296 -5.976 -2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.315 -8.030 0.984 1.00 0.00 H new ATOM 431 N THR A 26 4.093 -8.598 -3.694 1.00 0.00 N ATOM 432 CA THR A 26 5.144 -8.713 -4.747 1.00 0.00 C ATOM 433 C THR A 26 6.495 -8.393 -4.083 1.00 0.00 C ATOM 434 O THR A 26 7.189 -7.460 -4.443 1.00 0.00 O ATOM 435 CB THR A 26 4.816 -7.704 -5.870 1.00 0.00 C ATOM 436 OG1 THR A 26 3.491 -8.030 -6.266 1.00 0.00 O ATOM 437 CG2 THR A 26 5.650 -7.977 -7.137 1.00 0.00 C ATOM 0 H THR A 26 3.954 -7.648 -3.349 1.00 0.00 H new ATOM 0 HA THR A 26 5.185 -9.711 -5.183 1.00 0.00 H new ATOM 0 HB THR A 26 4.988 -6.689 -5.512 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.206 -7.426 -6.983 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.393 -7.248 -7.906 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.711 -7.895 -6.899 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.437 -8.981 -7.503 1.00 0.00 H new ATOM 445 N GLY A 27 6.811 -9.213 -3.113 1.00 0.00 N ATOM 446 CA GLY A 27 8.086 -9.067 -2.347 1.00 0.00 C ATOM 447 C GLY A 27 8.975 -10.274 -2.652 1.00 0.00 C ATOM 448 O GLY A 27 9.410 -10.976 -1.759 1.00 0.00 O ATOM 0 H GLY A 27 6.227 -9.994 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.592 -8.143 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.881 -9.008 -1.278 1.00 0.00 H new ATOM 452 N GLU A 28 9.210 -10.461 -3.928 1.00 0.00 N ATOM 453 CA GLU A 28 10.060 -11.595 -4.413 1.00 0.00 C ATOM 454 C GLU A 28 11.282 -11.010 -5.132 1.00 0.00 C ATOM 455 O GLU A 28 11.236 -9.894 -5.616 1.00 0.00 O ATOM 456 CB GLU A 28 9.202 -12.452 -5.365 1.00 0.00 C ATOM 457 CG GLU A 28 9.970 -13.717 -5.805 1.00 0.00 C ATOM 458 CD GLU A 28 9.049 -14.593 -6.678 1.00 0.00 C ATOM 459 OE1 GLU A 28 8.721 -14.135 -7.762 1.00 0.00 O ATOM 460 OE2 GLU A 28 8.722 -15.672 -6.211 1.00 0.00 O ATOM 0 H GLU A 28 8.841 -9.864 -4.668 1.00 0.00 H new ATOM 0 HA GLU A 28 10.412 -12.221 -3.593 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.275 -12.738 -4.868 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.926 -11.865 -6.241 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.863 -13.438 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.303 -14.277 -4.931 1.00 0.00 H new ATOM 467 N LYS A 29 12.336 -11.788 -5.179 1.00 0.00 N ATOM 468 CA LYS A 29 13.603 -11.354 -5.845 1.00 0.00 C ATOM 469 C LYS A 29 14.026 -12.405 -6.878 1.00 0.00 C ATOM 470 O LYS A 29 14.238 -12.131 -8.042 1.00 0.00 O ATOM 471 CB LYS A 29 14.702 -11.182 -4.767 1.00 0.00 C ATOM 472 CG LYS A 29 14.299 -10.120 -3.702 1.00 0.00 C ATOM 473 CD LYS A 29 14.100 -8.680 -4.271 1.00 0.00 C ATOM 474 CE LYS A 29 15.404 -8.091 -4.862 1.00 0.00 C ATOM 475 NZ LYS A 29 15.762 -8.735 -6.157 1.00 0.00 N ATOM 0 H LYS A 29 12.371 -12.724 -4.775 1.00 0.00 H new ATOM 0 HA LYS A 29 13.451 -10.405 -6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 29 14.885 -12.138 -4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.636 -10.884 -5.243 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.374 -10.438 -3.221 1.00 0.00 H new ATOM 0 HG3 LYS A 29 15.067 -10.089 -2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.332 -8.701 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.737 -8.026 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 29 15.284 -7.018 -5.010 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.219 -8.226 -4.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 16.150 -8.020 -6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.474 -9.475 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.912 -9.160 -6.580 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.155 -5.011 -0.203 1.00 0.00 ZN