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 180:sc= 0.0591 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -1.93 K(o=-1.9,f=-3.5) USER MOD Single : A 1 LYS N :NH3+ 144:sc= -1.59 (180deg=-4.07!) USER MOD Single : A 1 LYS NZ :NH3+ -170:sc= 0.216 (180deg=-0.127) USER MOD Single : A 4 GLN :FLIP amide:sc= -3.57! C(o=-5.1!,f=-3.6!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.0722 (180deg=-0.504) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.437 F(o=-2.8,f=-0.44) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc=-0.00984 (180deg=-0.187) USER MOD Single : A 15 SER OG : rot 180:sc= -0.01 USER MOD Single : A 19 LYS NZ :NH3+ -169:sc=-0.00442 (180deg=-0.26) USER MOD Single : A 20 THR OG1 : rot 103:sc= 0.892 USER MOD Single : A 22 THR OG1 : rot 1:sc=-0.00646! USER MOD Single : A 24 THR OG1 : rot -43:sc= 0.204 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 -6.148 12.365 -3.402 1.00 0.00 N ATOM 2 CA LYS A 1 -7.293 11.419 -3.269 1.00 0.00 C ATOM 3 C LYS A 1 -6.801 10.018 -2.827 1.00 0.00 C ATOM 4 O LYS A 1 -5.628 9.731 -2.966 1.00 0.00 O ATOM 5 CB LYS A 1 -8.051 11.311 -4.640 1.00 0.00 C ATOM 6 CG LYS A 1 -7.205 10.685 -5.801 1.00 0.00 C ATOM 7 CD LYS A 1 -6.101 11.647 -6.310 1.00 0.00 C ATOM 8 CE LYS A 1 -5.456 11.084 -7.592 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.739 9.812 -7.297 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.321 13.009 -4.200 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.051 12.918 -2.526 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.273 11.829 -3.572 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.972 11.801 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.950 10.711 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.377 12.307 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.746 9.759 -5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.865 10.423 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.528 12.630 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.341 11.781 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.223 10.910 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.760 11.813 -8.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.172 9.534 -8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.114 9.948 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.431 9.065 -7.085 1.00 0.00 H new ATOM 25 N PRO A 2 -7.683 9.182 -2.316 1.00 0.00 N ATOM 26 CA PRO A 2 -7.320 7.828 -1.795 1.00 0.00 C ATOM 27 C PRO A 2 -6.847 6.866 -2.890 1.00 0.00 C ATOM 28 O PRO A 2 -7.115 7.049 -4.061 1.00 0.00 O ATOM 29 CB PRO A 2 -8.597 7.333 -1.090 1.00 0.00 C ATOM 30 CG PRO A 2 -9.406 8.639 -0.853 1.00 0.00 C ATOM 31 CD PRO A 2 -9.140 9.435 -2.138 1.00 0.00 C ATOM 0 HA PRO A 2 -6.467 7.877 -1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.149 6.625 -1.708 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.368 6.826 -0.152 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.468 8.438 -0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.063 9.173 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.730 9.073 -2.980 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.366 10.495 -2.023 1.00 0.00 H new ATOM 39 N PHE A 3 -6.144 5.869 -2.423 1.00 0.00 N ATOM 40 CA PHE A 3 -5.570 4.787 -3.287 1.00 0.00 C ATOM 41 C PHE A 3 -6.023 3.448 -2.699 1.00 0.00 C ATOM 42 O PHE A 3 -6.412 3.403 -1.549 1.00 0.00 O ATOM 43 CB PHE A 3 -4.043 4.898 -3.258 1.00 0.00 C ATOM 44 CG PHE A 3 -3.594 6.121 -4.067 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.603 7.383 -3.504 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.175 5.972 -5.377 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.199 8.478 -4.240 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.771 7.066 -6.110 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.783 8.320 -5.542 1.00 0.00 C ATOM 0 H PHE A 3 -5.933 5.754 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.906 4.872 -4.320 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.695 4.984 -2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.596 3.994 -3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.928 7.513 -2.482 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.165 4.991 -5.828 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.209 9.461 -3.793 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.444 6.940 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.467 9.178 -6.117 1.00 0.00 H new ATOM 59 N GLN A 4 -5.963 2.402 -3.485 1.00 0.00 N ATOM 60 CA GLN A 4 -6.387 1.057 -2.981 1.00 0.00 C ATOM 61 C GLN A 4 -5.436 -0.033 -3.497 1.00 0.00 C ATOM 62 O GLN A 4 -4.881 0.089 -4.572 1.00 0.00 O ATOM 63 CB GLN A 4 -7.839 0.796 -3.471 1.00 0.00 C ATOM 64 CG GLN A 4 -8.501 -0.441 -2.822 1.00 0.00 C ATOM 65 CD GLN A 4 -8.703 -0.231 -1.316 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.510 -1.243 -0.521 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.044 0.838 -0.854 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.640 2.420 -4.452 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.352 1.034 -1.892 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.448 1.675 -3.260 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.830 0.666 -4.553 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.462 -0.635 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.879 -1.320 -2.990 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.197 1.635 -1.472 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.178 0.939 0.152 1.00 0.00 H new ATOM 76 N CYS A 5 -5.287 -1.066 -2.707 1.00 0.00 N ATOM 77 CA CYS A 5 -4.406 -2.209 -3.078 1.00 0.00 C ATOM 78 C CYS A 5 -5.372 -3.246 -3.634 1.00 0.00 C ATOM 79 O CYS A 5 -6.277 -3.673 -2.943 1.00 0.00 O ATOM 80 CB CYS A 5 -3.699 -2.748 -1.837 1.00 0.00 C ATOM 81 SG CYS A 5 -2.712 -4.238 -2.099 1.00 0.00 S ATOM 0 H CYS A 5 -5.749 -1.165 -1.803 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.627 -1.936 -3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.050 -1.967 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.449 -2.958 -1.074 1.00 0.00 H new ATOM 86 N LYS A 6 -5.148 -3.627 -4.866 1.00 0.00 N ATOM 87 CA LYS A 6 -6.040 -4.638 -5.508 1.00 0.00 C ATOM 88 C LYS A 6 -5.370 -6.010 -5.334 1.00 0.00 C ATOM 89 O LYS A 6 -5.349 -6.837 -6.225 1.00 0.00 O ATOM 90 CB LYS A 6 -6.190 -4.250 -7.004 1.00 0.00 C ATOM 91 CG LYS A 6 -7.358 -5.020 -7.676 1.00 0.00 C ATOM 92 CD LYS A 6 -8.723 -4.451 -7.214 1.00 0.00 C ATOM 93 CE LYS A 6 -9.860 -5.326 -7.773 1.00 0.00 C ATOM 94 NZ LYS A 6 -9.792 -6.698 -7.192 1.00 0.00 N ATOM 0 H LYS A 6 -4.388 -3.283 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.034 -4.674 -5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.364 -3.177 -7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.260 -4.464 -7.532 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.275 -4.944 -8.760 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.295 -6.079 -7.424 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.770 -4.428 -6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.837 -3.424 -7.560 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.824 -4.873 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.786 -5.380 -8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.721 -7.158 -7.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.079 -7.257 -7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.529 -6.637 -6.188 1.00 0.00 H new ATOM 108 N THR A 7 -4.839 -6.183 -4.150 1.00 0.00 N ATOM 109 CA THR A 7 -4.140 -7.445 -3.779 1.00 0.00 C ATOM 110 C THR A 7 -4.717 -7.950 -2.451 1.00 0.00 C ATOM 111 O THR A 7 -4.944 -9.136 -2.307 1.00 0.00 O ATOM 112 CB THR A 7 -2.632 -7.169 -3.633 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.262 -6.481 -4.823 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.830 -8.483 -3.690 1.00 0.00 C ATOM 0 H THR A 7 -4.863 -5.483 -3.409 1.00 0.00 H new ATOM 0 HA THR A 7 -4.285 -8.201 -4.551 1.00 0.00 H new ATOM 0 HB THR A 7 -2.440 -6.640 -2.700 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.305 -6.271 -4.795 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.767 -8.265 -3.585 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.148 -9.139 -2.879 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.007 -8.976 -4.646 1.00 0.00 H new ATOM 122 N CYS A 8 -4.937 -7.042 -1.525 1.00 0.00 N ATOM 123 CA CYS A 8 -5.501 -7.446 -0.190 1.00 0.00 C ATOM 124 C CYS A 8 -6.823 -6.722 0.033 1.00 0.00 C ATOM 125 O CYS A 8 -7.772 -7.309 0.512 1.00 0.00 O ATOM 126 CB CYS A 8 -4.501 -7.080 0.927 1.00 0.00 C ATOM 127 SG CYS A 8 -4.100 -5.335 1.192 1.00 0.00 S ATOM 0 H CYS A 8 -4.752 -6.045 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.671 -8.522 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.892 -7.476 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.569 -7.607 0.723 1.00 0.00 H new ATOM 132 N GLN A 9 -6.779 -5.464 -0.333 1.00 0.00 N ATOM 133 CA GLN A 9 -7.890 -4.461 -0.261 1.00 0.00 C ATOM 134 C GLN A 9 -7.702 -3.511 0.928 1.00 0.00 C ATOM 135 O GLN A 9 -8.538 -3.386 1.802 1.00 0.00 O ATOM 136 CB GLN A 9 -9.311 -5.132 -0.134 1.00 0.00 C ATOM 137 CG GLN A 9 -9.639 -6.016 -1.364 1.00 0.00 C ATOM 138 CD GLN A 9 -9.581 -5.188 -2.653 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.734 -5.546 -3.578 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.295 -4.220 -2.831 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.926 -5.057 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.847 -3.909 -1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.347 -5.739 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.071 -4.358 -0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.931 -6.843 -1.424 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.631 -6.453 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.959 -3.936 -2.110 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.230 -3.692 -3.701 1.00 0.00 H new ATOM 149 N ARG A 10 -6.565 -2.864 0.902 1.00 0.00 N ATOM 150 CA ARG A 10 -6.200 -1.880 1.969 1.00 0.00 C ATOM 151 C ARG A 10 -6.170 -0.548 1.219 1.00 0.00 C ATOM 152 O ARG A 10 -5.960 -0.555 0.024 1.00 0.00 O ATOM 153 CB ARG A 10 -4.805 -2.208 2.553 1.00 0.00 C ATOM 154 CG ARG A 10 -4.470 -1.146 3.630 1.00 0.00 C ATOM 155 CD ARG A 10 -3.165 -1.499 4.381 1.00 0.00 C ATOM 156 NE ARG A 10 -2.763 -0.393 5.323 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.463 0.707 5.460 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.575 0.670 6.143 1.00 0.00 N ATOM 159 NH2 ARG A 10 -3.031 1.810 4.914 1.00 0.00 N ATOM 0 H ARG A 10 -5.860 -2.978 0.173 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.891 -1.882 2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.801 -3.207 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.052 -2.201 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.368 -0.168 3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.293 -1.074 4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.303 -2.424 4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.365 -1.677 3.662 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.913 -0.505 5.876 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.888 -0.206 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.131 1.517 6.259 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.157 1.810 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.567 2.672 5.014 1.00 0.00 H new ATOM 173 N LYS A 11 -6.368 0.546 1.913 1.00 0.00 N ATOM 174 CA LYS A 11 -6.353 1.872 1.218 1.00 0.00 C ATOM 175 C LYS A 11 -5.159 2.712 1.676 1.00 0.00 C ATOM 176 O LYS A 11 -4.559 2.432 2.696 1.00 0.00 O ATOM 177 CB LYS A 11 -7.679 2.611 1.532 1.00 0.00 C ATOM 178 CG LYS A 11 -7.759 2.993 3.034 1.00 0.00 C ATOM 179 CD LYS A 11 -9.118 3.672 3.319 1.00 0.00 C ATOM 180 CE LYS A 11 -9.132 4.231 4.755 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.900 3.144 5.749 1.00 0.00 N ATOM 0 H LYS A 11 -6.537 0.580 2.918 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.258 1.716 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.753 3.510 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.525 1.976 1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.648 2.103 3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.942 3.666 3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.290 4.477 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.928 2.954 3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.363 4.996 4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.089 4.713 4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.097 3.501 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.531 2.343 5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.911 2.828 5.694 1.00 0.00 H new ATOM 195 N PHE A 12 -4.858 3.720 0.897 1.00 0.00 N ATOM 196 CA PHE A 12 -3.714 4.632 1.207 1.00 0.00 C ATOM 197 C PHE A 12 -4.110 6.065 0.865 1.00 0.00 C ATOM 198 O PHE A 12 -5.221 6.315 0.439 1.00 0.00 O ATOM 199 CB PHE A 12 -2.493 4.152 0.380 1.00 0.00 C ATOM 200 CG PHE A 12 -2.234 2.700 0.802 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.486 2.405 1.926 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.790 1.669 0.068 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.303 1.095 2.309 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.606 0.363 0.454 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.864 0.081 1.571 1.00 0.00 C ATOM 0 H PHE A 12 -5.366 3.954 0.044 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.454 4.610 2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.697 4.216 -0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.621 4.776 0.576 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.044 3.203 2.505 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.372 1.891 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.719 0.865 3.188 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.045 -0.439 -0.121 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.719 -0.946 1.873 1.00 0.00 H new ATOM 215 N SER A 13 -3.168 6.947 1.060 1.00 0.00 N ATOM 216 CA SER A 13 -3.380 8.399 0.782 1.00 0.00 C ATOM 217 C SER A 13 -2.653 8.825 -0.498 1.00 0.00 C ATOM 218 O SER A 13 -3.166 9.637 -1.245 1.00 0.00 O ATOM 219 CB SER A 13 -2.857 9.193 1.987 1.00 0.00 C ATOM 220 OG SER A 13 -1.501 8.795 2.141 1.00 0.00 O ATOM 0 H SER A 13 -2.237 6.717 1.409 1.00 0.00 H new ATOM 0 HA SER A 13 -4.442 8.595 0.631 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.934 10.266 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.436 8.972 2.884 1.00 0.00 H new ATOM 0 HG SER A 13 -1.104 9.271 2.900 1.00 0.00 H new ATOM 226 N ARG A 14 -1.486 8.261 -0.704 1.00 0.00 N ATOM 227 CA ARG A 14 -0.671 8.588 -1.917 1.00 0.00 C ATOM 228 C ARG A 14 -0.460 7.322 -2.764 1.00 0.00 C ATOM 229 O ARG A 14 -0.925 6.246 -2.438 1.00 0.00 O ATOM 230 CB ARG A 14 0.719 9.121 -1.524 1.00 0.00 C ATOM 231 CG ARG A 14 0.665 10.195 -0.419 1.00 0.00 C ATOM 232 CD ARG A 14 2.089 10.772 -0.245 1.00 0.00 C ATOM 233 NE ARG A 14 2.252 11.898 -1.217 1.00 0.00 N ATOM 234 CZ ARG A 14 3.125 11.822 -2.185 1.00 0.00 C ATOM 235 NH1 ARG A 14 4.375 12.101 -1.944 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.715 11.463 -3.371 1.00 0.00 N ATOM 0 H ARG A 14 -1.059 7.580 -0.076 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.213 9.348 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.338 8.290 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.204 9.540 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.036 10.985 -0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.312 9.762 0.517 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.235 11.125 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.838 10.001 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 14 1.675 12.734 -1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.664 12.376 -1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.064 12.044 -2.694 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.730 11.249 -3.527 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.380 11.397 -4.142 1.00 0.00 H new ATOM 250 N SER A 15 0.265 7.511 -3.836 1.00 0.00 N ATOM 251 CA SER A 15 0.578 6.397 -4.779 1.00 0.00 C ATOM 252 C SER A 15 1.927 5.794 -4.374 1.00 0.00 C ATOM 253 O SER A 15 2.122 4.601 -4.482 1.00 0.00 O ATOM 254 CB SER A 15 0.642 6.958 -6.214 1.00 0.00 C ATOM 255 OG SER A 15 1.642 7.970 -6.204 1.00 0.00 O ATOM 0 H SER A 15 0.662 8.412 -4.103 1.00 0.00 H new ATOM 0 HA SER A 15 -0.190 5.624 -4.742 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.891 6.173 -6.928 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.322 7.368 -6.515 1.00 0.00 H new ATOM 0 HG SER A 15 1.723 8.359 -7.100 1.00 0.00 H new ATOM 261 N ASP A 16 2.823 6.628 -3.900 1.00 0.00 N ATOM 262 CA ASP A 16 4.171 6.133 -3.476 1.00 0.00 C ATOM 263 C ASP A 16 4.017 5.407 -2.134 1.00 0.00 C ATOM 264 O ASP A 16 4.976 4.912 -1.576 1.00 0.00 O ATOM 265 CB ASP A 16 5.149 7.332 -3.334 1.00 0.00 C ATOM 266 CG ASP A 16 4.674 8.319 -2.253 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.622 8.887 -2.471 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.387 8.452 -1.271 1.00 0.00 O ATOM 0 H ASP A 16 2.678 7.631 -3.789 1.00 0.00 H new ATOM 0 HA ASP A 16 4.576 5.448 -4.221 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.144 6.964 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.234 7.850 -4.290 1.00 0.00 H new ATOM 273 N HIS A 17 2.793 5.365 -1.669 1.00 0.00 N ATOM 274 CA HIS A 17 2.455 4.695 -0.391 1.00 0.00 C ATOM 275 C HIS A 17 1.959 3.329 -0.868 1.00 0.00 C ATOM 276 O HIS A 17 2.431 2.305 -0.413 1.00 0.00 O ATOM 277 CB HIS A 17 1.332 5.476 0.344 1.00 0.00 C ATOM 278 CG HIS A 17 1.857 6.779 0.977 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.172 7.527 1.779 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.077 7.434 0.880 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.882 8.543 2.151 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.074 8.526 1.615 1.00 0.00 N ATOM 0 H HIS A 17 1.993 5.784 -2.144 1.00 0.00 H new ATOM 0 HA HIS A 17 3.282 4.632 0.316 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.533 5.710 -0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.899 4.845 1.120 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.213 7.343 2.075 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.912 7.095 0.285 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.532 9.312 2.823 1.00 0.00 H new ATOM 290 N LEU A 18 1.014 3.364 -1.778 1.00 0.00 N ATOM 291 CA LEU A 18 0.435 2.108 -2.349 1.00 0.00 C ATOM 292 C LEU A 18 1.584 1.212 -2.853 1.00 0.00 C ATOM 293 O LEU A 18 1.629 0.032 -2.583 1.00 0.00 O ATOM 294 CB LEU A 18 -0.512 2.494 -3.502 1.00 0.00 C ATOM 295 CG LEU A 18 -1.207 1.232 -4.088 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.164 0.620 -3.055 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.007 1.638 -5.347 1.00 0.00 C ATOM 0 H LEU A 18 0.614 4.224 -2.154 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.127 1.556 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.264 3.196 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.049 3.003 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.448 0.493 -4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.643 -0.262 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.604 0.335 -2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.926 1.352 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.498 0.759 -5.765 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.759 2.380 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.329 2.062 -6.088 1.00 0.00 H new ATOM 309 N LYS A 19 2.500 1.788 -3.591 1.00 0.00 N ATOM 310 CA LYS A 19 3.663 1.001 -4.121 1.00 0.00 C ATOM 311 C LYS A 19 4.458 0.400 -2.942 1.00 0.00 C ATOM 312 O LYS A 19 4.659 -0.799 -2.879 1.00 0.00 O ATOM 313 CB LYS A 19 4.542 1.952 -4.955 1.00 0.00 C ATOM 314 CG LYS A 19 3.716 2.453 -6.162 1.00 0.00 C ATOM 315 CD LYS A 19 4.482 3.578 -6.885 1.00 0.00 C ATOM 316 CE LYS A 19 3.579 4.198 -7.970 1.00 0.00 C ATOM 317 NZ LYS A 19 3.198 3.170 -8.980 1.00 0.00 N ATOM 0 H LYS A 19 2.495 2.774 -3.852 1.00 0.00 H new ATOM 0 HA LYS A 19 3.323 0.178 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.872 2.794 -4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.439 1.436 -5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.524 1.630 -6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.746 2.819 -5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.788 4.342 -6.170 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.392 3.182 -7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.683 4.616 -7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.100 5.021 -8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.751 3.634 -9.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.048 2.660 -9.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.529 2.497 -8.555 1.00 0.00 H new ATOM 331 N THR A 20 4.889 1.248 -2.038 1.00 0.00 N ATOM 332 CA THR A 20 5.670 0.770 -0.846 1.00 0.00 C ATOM 333 C THR A 20 4.923 -0.350 -0.106 1.00 0.00 C ATOM 334 O THR A 20 5.523 -1.163 0.570 1.00 0.00 O ATOM 335 CB THR A 20 5.920 1.968 0.097 1.00 0.00 C ATOM 336 OG1 THR A 20 6.726 2.840 -0.680 1.00 0.00 O ATOM 337 CG2 THR A 20 6.840 1.600 1.283 1.00 0.00 C ATOM 0 H THR A 20 4.734 2.256 -2.073 1.00 0.00 H new ATOM 0 HA THR A 20 6.622 0.359 -1.183 1.00 0.00 H new ATOM 0 HB THR A 20 4.968 2.347 0.468 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.177 3.577 -1.020 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.985 2.475 1.916 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.380 0.802 1.866 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.805 1.263 0.904 1.00 0.00 H new ATOM 345 N HIS A 21 3.626 -0.348 -0.260 1.00 0.00 N ATOM 346 CA HIS A 21 2.768 -1.376 0.390 1.00 0.00 C ATOM 347 C HIS A 21 2.705 -2.696 -0.428 1.00 0.00 C ATOM 348 O HIS A 21 3.015 -3.746 0.095 1.00 0.00 O ATOM 349 CB HIS A 21 1.359 -0.775 0.551 1.00 0.00 C ATOM 350 CG HIS A 21 0.409 -1.901 0.936 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.213 -2.356 2.131 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.403 -2.666 0.124 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.645 -3.323 2.084 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.045 -3.545 0.859 1.00 0.00 N ATOM 0 H HIS A 21 3.117 0.336 -0.820 1.00 0.00 H new ATOM 0 HA HIS A 21 3.195 -1.637 1.358 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.361 0.001 1.317 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.037 -0.305 -0.378 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.664 -2.007 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.496 -2.559 -0.947 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.987 -3.876 2.946 1.00 0.00 H new ATOM 362 N THR A 22 2.311 -2.612 -1.677 1.00 0.00 N ATOM 363 CA THR A 22 2.185 -3.781 -2.597 1.00 0.00 C ATOM 364 C THR A 22 3.389 -4.704 -2.536 1.00 0.00 C ATOM 365 O THR A 22 3.253 -5.912 -2.621 1.00 0.00 O ATOM 366 CB THR A 22 1.988 -3.244 -4.020 1.00 0.00 C ATOM 367 OG1 THR A 22 2.913 -2.183 -4.168 1.00 0.00 O ATOM 368 CG2 THR A 22 0.592 -2.630 -4.234 1.00 0.00 C ATOM 0 H THR A 22 2.058 -1.726 -2.116 1.00 0.00 H new ATOM 0 HA THR A 22 1.329 -4.381 -2.287 1.00 0.00 H new ATOM 0 HB THR A 22 2.116 -4.066 -4.725 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.435 -2.087 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.508 -2.266 -5.258 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.170 -3.388 -4.054 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.449 -1.801 -3.541 1.00 0.00 H new ATOM 376 N ARG A 23 4.546 -4.105 -2.391 1.00 0.00 N ATOM 377 CA ARG A 23 5.778 -4.938 -2.317 1.00 0.00 C ATOM 378 C ARG A 23 5.834 -5.873 -1.082 1.00 0.00 C ATOM 379 O ARG A 23 6.870 -6.444 -0.811 1.00 0.00 O ATOM 380 CB ARG A 23 7.038 -4.030 -2.292 1.00 0.00 C ATOM 381 CG ARG A 23 6.964 -3.039 -1.111 1.00 0.00 C ATOM 382 CD ARG A 23 8.340 -2.882 -0.427 1.00 0.00 C ATOM 383 NE ARG A 23 8.663 -4.164 0.284 1.00 0.00 N ATOM 384 CZ ARG A 23 9.782 -4.806 0.060 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.912 -4.263 0.423 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.730 -5.975 -0.517 1.00 0.00 N ATOM 0 H ARG A 23 4.686 -3.097 -2.322 1.00 0.00 H new ATOM 0 HA ARG A 23 5.755 -5.568 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.935 -4.644 -2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.118 -3.482 -3.231 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.620 -2.068 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.231 -3.389 -0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.108 -2.654 -1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.321 -2.051 0.278 1.00 0.00 H new ATOM 0 HE ARG A 23 7.996 -4.543 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.916 -3.349 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.791 -4.753 0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.829 -6.372 -0.784 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.590 -6.492 -0.701 1.00 0.00 H new ATOM 400 N THR A 24 4.743 -6.010 -0.367 1.00 0.00 N ATOM 401 CA THR A 24 4.706 -6.897 0.836 1.00 0.00 C ATOM 402 C THR A 24 3.933 -8.179 0.469 1.00 0.00 C ATOM 403 O THR A 24 3.886 -9.113 1.247 1.00 0.00 O ATOM 404 CB THR A 24 4.002 -6.142 2.010 1.00 0.00 C ATOM 405 OG1 THR A 24 4.265 -6.946 3.154 1.00 0.00 O ATOM 406 CG2 THR A 24 2.451 -6.157 1.926 1.00 0.00 C ATOM 0 H THR A 24 3.863 -5.536 -0.571 1.00 0.00 H new ATOM 0 HA THR A 24 5.714 -7.163 1.153 1.00 0.00 H new ATOM 0 HB THR A 24 4.356 -5.111 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.147 -7.891 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.035 -5.614 2.775 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.132 -5.681 0.999 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.096 -7.187 1.946 1.00 0.00 H new ATOM 414 N HIS A 25 3.359 -8.176 -0.711 1.00 0.00 N ATOM 415 CA HIS A 25 2.574 -9.339 -1.216 1.00 0.00 C ATOM 416 C HIS A 25 3.456 -10.080 -2.225 1.00 0.00 C ATOM 417 O HIS A 25 3.691 -11.264 -2.078 1.00 0.00 O ATOM 418 CB HIS A 25 1.303 -8.855 -1.932 1.00 0.00 C ATOM 419 CG HIS A 25 0.353 -8.085 -1.007 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.054 -8.481 0.156 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.276 -6.864 -1.190 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.861 -7.602 0.663 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.026 -6.585 -0.144 1.00 0.00 N ATOM 0 H HIS A 25 3.406 -7.391 -1.360 1.00 0.00 H new ATOM 0 HA HIS A 25 2.283 -9.984 -0.386 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.585 -8.216 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.778 -9.714 -2.350 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.219 -9.354 0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.167 -6.235 -2.061 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.336 -7.697 1.628 1.00 0.00 H new ATOM 431 N THR A 26 3.911 -9.352 -3.219 1.00 0.00 N ATOM 432 CA THR A 26 4.787 -9.969 -4.270 1.00 0.00 C ATOM 433 C THR A 26 6.055 -9.111 -4.429 1.00 0.00 C ATOM 434 O THR A 26 6.473 -8.778 -5.522 1.00 0.00 O ATOM 435 CB THR A 26 3.990 -10.042 -5.609 1.00 0.00 C ATOM 436 OG1 THR A 26 2.737 -10.638 -5.290 1.00 0.00 O ATOM 437 CG2 THR A 26 4.628 -11.092 -6.551 1.00 0.00 C ATOM 0 H THR A 26 3.715 -8.359 -3.348 1.00 0.00 H new ATOM 0 HA THR A 26 5.083 -10.978 -3.984 1.00 0.00 H new ATOM 0 HB THR A 26 3.949 -9.049 -6.057 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.192 -10.707 -6.101 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.064 -11.135 -7.483 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.659 -10.811 -6.764 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.610 -12.070 -6.071 1.00 0.00 H new ATOM 445 N GLY A 27 6.626 -8.780 -3.299 1.00 0.00 N ATOM 446 CA GLY A 27 7.872 -7.951 -3.252 1.00 0.00 C ATOM 447 C GLY A 27 8.791 -8.484 -2.152 1.00 0.00 C ATOM 448 O GLY A 27 9.987 -8.613 -2.327 1.00 0.00 O ATOM 0 H GLY A 27 6.272 -9.056 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.381 -7.984 -4.215 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.622 -6.908 -3.059 1.00 0.00 H new ATOM 452 N GLU A 28 8.162 -8.774 -1.044 1.00 0.00 N ATOM 453 CA GLU A 28 8.866 -9.306 0.160 1.00 0.00 C ATOM 454 C GLU A 28 8.609 -10.812 0.273 1.00 0.00 C ATOM 455 O GLU A 28 7.728 -11.354 -0.368 1.00 0.00 O ATOM 456 CB GLU A 28 8.316 -8.477 1.362 1.00 0.00 C ATOM 457 CG GLU A 28 8.670 -9.048 2.766 1.00 0.00 C ATOM 458 CD GLU A 28 7.716 -10.183 3.228 1.00 0.00 C ATOM 459 OE1 GLU A 28 6.768 -10.503 2.525 1.00 0.00 O ATOM 460 OE2 GLU A 28 8.002 -10.681 4.304 1.00 0.00 O ATOM 0 H GLU A 28 7.156 -8.660 -0.921 1.00 0.00 H new ATOM 0 HA GLU A 28 9.950 -9.202 0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.703 -7.460 1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.231 -8.413 1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.692 -9.427 2.749 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.642 -8.240 3.497 1.00 0.00 H new ATOM 467 N LYS A 29 9.410 -11.427 1.103 1.00 0.00 N ATOM 468 CA LYS A 29 9.337 -12.898 1.357 1.00 0.00 C ATOM 469 C LYS A 29 9.089 -13.208 2.837 1.00 0.00 C ATOM 470 O LYS A 29 9.833 -12.829 3.721 1.00 0.00 O ATOM 471 CB LYS A 29 10.677 -13.498 0.853 1.00 0.00 C ATOM 472 CG LYS A 29 11.898 -12.802 1.547 1.00 0.00 C ATOM 473 CD LYS A 29 13.003 -12.508 0.507 1.00 0.00 C ATOM 474 CE LYS A 29 14.178 -11.780 1.188 1.00 0.00 C ATOM 475 NZ LYS A 29 15.224 -11.452 0.177 1.00 0.00 N ATOM 0 H LYS A 29 10.139 -10.952 1.635 1.00 0.00 H new ATOM 0 HA LYS A 29 8.494 -13.342 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.700 -14.569 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.750 -13.377 -0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.577 -11.874 2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.292 -13.443 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.350 -13.439 0.058 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.602 -11.895 -0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.824 -10.867 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.601 -12.408 1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 16.014 -10.961 0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.571 -12.329 -0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.817 -10.837 -0.556 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.165 -4.949 0.010 1.00 0.00 ZN