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 19 LYS NZ :NH3+ -118:sc= 0.208 (180deg=0) USER MOD Set 1.2: A 20 THR OG1 : rot 91:sc= 0.926 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0.389 USER MOD Set 2.2: A 17 HIS : no HE2:sc= -3.12! C(o=-2.7!,f=-5.6!) USER MOD Set 3.1: A 4 GLN :FLIP amide:sc= -0.0278 F(o=-1,f=-0.44) USER MOD Set 3.2: A 9 GLN :FLIP amide:sc= -0.409 F(o=-1.8!,f=-0.44) USER MOD Single : A 1 LYS N :NH3+ -140:sc= -0.111 (180deg=-0.67) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0544 USER MOD Single : A 22 THR OG1 : rot -24:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot -90:sc= 1.18 USER MOD Single : A 26 THR OG1 : rot -120:sc= -0.462 USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= -0.0073 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.265 12.458 -2.209 1.00 0.00 N ATOM 2 CA LYS A 1 -7.686 11.154 -2.803 1.00 0.00 C ATOM 3 C LYS A 1 -6.990 10.014 -2.029 1.00 0.00 C ATOM 4 O LYS A 1 -5.847 10.168 -1.645 1.00 0.00 O ATOM 5 CB LYS A 1 -7.268 11.082 -4.287 1.00 0.00 C ATOM 6 CG LYS A 1 -7.906 12.255 -5.069 1.00 0.00 C ATOM 7 CD LYS A 1 -7.384 12.254 -6.521 1.00 0.00 C ATOM 8 CE LYS A 1 -7.914 13.504 -7.251 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.388 13.551 -8.644 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.082 13.101 -2.168 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.900 12.300 -1.248 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.519 12.883 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.770 11.059 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.182 11.125 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.584 10.132 -4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.992 12.162 -5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.664 13.202 -4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.294 12.249 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.711 11.351 -7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.004 13.490 -7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.615 14.403 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.753 14.398 -9.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.349 13.586 -8.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.695 12.701 -9.160 1.00 0.00 H new ATOM 25 N PRO A 2 -7.672 8.909 -1.818 1.00 0.00 N ATOM 26 CA PRO A 2 -7.041 7.647 -1.372 1.00 0.00 C ATOM 27 C PRO A 2 -6.721 6.724 -2.559 1.00 0.00 C ATOM 28 O PRO A 2 -7.177 6.918 -3.669 1.00 0.00 O ATOM 29 CB PRO A 2 -8.072 7.101 -0.419 1.00 0.00 C ATOM 30 CG PRO A 2 -9.404 7.397 -1.176 1.00 0.00 C ATOM 31 CD PRO A 2 -9.151 8.745 -1.931 1.00 0.00 C ATOM 0 HA PRO A 2 -6.067 7.766 -0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.935 6.035 -0.237 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.035 7.598 0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.649 6.595 -1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.241 7.484 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.475 8.694 -2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.687 9.575 -1.470 1.00 0.00 H new ATOM 39 N PHE A 3 -5.929 5.743 -2.236 1.00 0.00 N ATOM 40 CA PHE A 3 -5.468 4.703 -3.207 1.00 0.00 C ATOM 41 C PHE A 3 -5.879 3.356 -2.621 1.00 0.00 C ATOM 42 O PHE A 3 -6.138 3.283 -1.438 1.00 0.00 O ATOM 43 CB PHE A 3 -3.943 4.778 -3.335 1.00 0.00 C ATOM 44 CG PHE A 3 -3.539 6.032 -4.121 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.491 7.268 -3.504 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.217 5.933 -5.463 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.128 8.390 -4.220 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.852 7.053 -6.177 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.808 8.283 -5.556 1.00 0.00 C ATOM 0 H PHE A 3 -5.563 5.611 -1.293 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.903 4.847 -4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.488 4.798 -2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.569 3.887 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.739 7.356 -2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.252 4.972 -5.954 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.095 9.353 -3.733 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.600 6.967 -7.224 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.523 9.162 -6.116 1.00 0.00 H new ATOM 59 N GLN A 4 -5.933 2.336 -3.437 1.00 0.00 N ATOM 60 CA GLN A 4 -6.324 0.988 -2.923 1.00 0.00 C ATOM 61 C GLN A 4 -5.424 -0.094 -3.519 1.00 0.00 C ATOM 62 O GLN A 4 -4.891 0.056 -4.602 1.00 0.00 O ATOM 63 CB GLN A 4 -7.810 0.720 -3.287 1.00 0.00 C ATOM 64 CG GLN A 4 -8.223 -0.716 -2.845 1.00 0.00 C ATOM 65 CD GLN A 4 -9.722 -0.945 -3.056 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.416 -1.492 -2.095 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -10.276 -0.636 -4.093 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.724 2.377 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.205 0.964 -1.840 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.450 1.456 -2.800 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.955 0.833 -4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.655 -1.453 -3.413 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.973 -0.863 -1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.741 -0.208 -4.849 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.275 -0.805 -4.207 1.00 0.00 H new ATOM 76 N CYS A 5 -5.297 -1.156 -2.768 1.00 0.00 N ATOM 77 CA CYS A 5 -4.466 -2.316 -3.191 1.00 0.00 C ATOM 78 C CYS A 5 -5.446 -3.331 -3.790 1.00 0.00 C ATOM 79 O CYS A 5 -6.479 -3.610 -3.208 1.00 0.00 O ATOM 80 CB CYS A 5 -3.766 -2.882 -1.958 1.00 0.00 C ATOM 81 SG CYS A 5 -2.825 -4.406 -2.199 1.00 0.00 S ATOM 0 H CYS A 5 -5.746 -1.268 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.699 -2.053 -3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.090 -2.121 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.518 -3.063 -1.190 1.00 0.00 H new ATOM 86 N LYS A 6 -5.083 -3.860 -4.930 1.00 0.00 N ATOM 87 CA LYS A 6 -5.953 -4.861 -5.623 1.00 0.00 C ATOM 88 C LYS A 6 -5.417 -6.260 -5.315 1.00 0.00 C ATOM 89 O LYS A 6 -5.403 -7.139 -6.155 1.00 0.00 O ATOM 90 CB LYS A 6 -5.911 -4.588 -7.140 1.00 0.00 C ATOM 91 CG LYS A 6 -6.394 -3.156 -7.448 1.00 0.00 C ATOM 92 CD LYS A 6 -6.310 -2.928 -8.971 1.00 0.00 C ATOM 93 CE LYS A 6 -6.732 -1.488 -9.303 1.00 0.00 C ATOM 94 NZ LYS A 6 -6.605 -1.253 -10.770 1.00 0.00 N ATOM 0 H LYS A 6 -4.213 -3.640 -5.416 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.985 -4.787 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.895 -4.722 -7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.539 -5.310 -7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.418 -3.019 -7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.778 -2.427 -6.921 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.293 -3.109 -9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.956 -3.636 -9.491 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.761 -1.318 -8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.108 -0.781 -8.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.891 -0.278 -10.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.617 -1.398 -11.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.218 -1.919 -11.283 1.00 0.00 H new ATOM 108 N THR A 7 -4.988 -6.404 -4.087 1.00 0.00 N ATOM 109 CA THR A 7 -4.432 -7.698 -3.610 1.00 0.00 C ATOM 110 C THR A 7 -5.071 -8.073 -2.270 1.00 0.00 C ATOM 111 O THR A 7 -5.413 -9.222 -2.067 1.00 0.00 O ATOM 112 CB THR A 7 -2.907 -7.554 -3.471 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.474 -7.090 -4.745 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.257 -8.942 -3.322 1.00 0.00 C ATOM 0 H THR A 7 -5.002 -5.664 -3.385 1.00 0.00 H new ATOM 0 HA THR A 7 -4.653 -8.493 -4.323 1.00 0.00 H new ATOM 0 HB THR A 7 -2.654 -6.916 -2.624 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.501 -6.971 -4.736 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.177 -8.830 -3.224 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.652 -9.435 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.481 -9.545 -4.202 1.00 0.00 H new ATOM 122 N CYS A 8 -5.211 -7.101 -1.395 1.00 0.00 N ATOM 123 CA CYS A 8 -5.826 -7.378 -0.054 1.00 0.00 C ATOM 124 C CYS A 8 -7.071 -6.514 0.172 1.00 0.00 C ATOM 125 O CYS A 8 -7.944 -6.899 0.923 1.00 0.00 O ATOM 126 CB CYS A 8 -4.766 -7.106 1.035 1.00 0.00 C ATOM 127 SG CYS A 8 -4.111 -5.426 1.185 1.00 0.00 S ATOM 0 H CYS A 8 -4.928 -6.134 -1.550 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.145 -8.419 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.197 -7.383 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.926 -7.777 0.857 1.00 0.00 H new ATOM 132 N GLN A 9 -7.082 -5.379 -0.487 1.00 0.00 N ATOM 133 CA GLN A 9 -8.184 -4.358 -0.442 1.00 0.00 C ATOM 134 C GLN A 9 -7.981 -3.431 0.752 1.00 0.00 C ATOM 135 O GLN A 9 -8.864 -3.198 1.555 1.00 0.00 O ATOM 136 CB GLN A 9 -9.609 -5.034 -0.345 1.00 0.00 C ATOM 137 CG GLN A 9 -9.841 -5.959 -1.562 1.00 0.00 C ATOM 138 CD GLN A 9 -9.647 -5.165 -2.861 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.682 -5.507 -3.667 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.366 -4.230 -3.153 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.314 -5.101 -1.098 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.144 -3.789 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.686 -5.608 0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.383 -4.267 -0.308 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.146 -6.798 -1.530 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.847 -6.377 -1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.124 -3.955 -2.528 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.212 -3.720 -4.023 1.00 0.00 H new ATOM 149 N ARG A 10 -6.777 -2.926 0.809 1.00 0.00 N ATOM 150 CA ARG A 10 -6.373 -1.990 1.898 1.00 0.00 C ATOM 151 C ARG A 10 -6.219 -0.657 1.172 1.00 0.00 C ATOM 152 O ARG A 10 -6.002 -0.664 -0.024 1.00 0.00 O ATOM 153 CB ARG A 10 -5.049 -2.491 2.498 1.00 0.00 C ATOM 154 CG ARG A 10 -4.681 -1.671 3.753 1.00 0.00 C ATOM 155 CD ARG A 10 -3.405 -2.271 4.368 1.00 0.00 C ATOM 156 NE ARG A 10 -3.061 -1.479 5.585 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.920 -0.850 5.652 1.00 0.00 C ATOM 158 NH1 ARG A 10 -0.821 -1.552 5.712 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.915 0.455 5.658 1.00 0.00 N ATOM 0 H ARG A 10 -6.042 -3.128 0.132 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.076 -1.909 2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.137 -3.546 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.253 -2.410 1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.520 -0.626 3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.497 -1.695 4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.563 -3.318 4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.586 -2.241 3.650 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.718 -1.429 6.364 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.866 -2.571 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.082 -1.081 5.765 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.795 0.969 5.611 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.031 0.961 5.710 1.00 0.00 H new ATOM 173 N LYS A 11 -6.328 0.436 1.884 1.00 0.00 N ATOM 174 CA LYS A 11 -6.189 1.762 1.206 1.00 0.00 C ATOM 175 C LYS A 11 -5.019 2.579 1.758 1.00 0.00 C ATOM 176 O LYS A 11 -4.500 2.300 2.821 1.00 0.00 O ATOM 177 CB LYS A 11 -7.509 2.540 1.377 1.00 0.00 C ATOM 178 CG LYS A 11 -8.649 1.783 0.642 1.00 0.00 C ATOM 179 CD LYS A 11 -10.002 2.526 0.797 1.00 0.00 C ATOM 180 CE LYS A 11 -9.970 3.886 0.074 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.265 4.601 0.262 1.00 0.00 N ATOM 0 H LYS A 11 -6.504 0.470 2.888 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.979 1.588 0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.749 2.644 2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.406 3.547 0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.403 1.686 -0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.737 0.773 1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.806 1.913 0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.219 2.677 1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.152 4.493 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.780 3.736 -0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.231 5.517 -0.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.039 4.026 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.430 4.759 1.277 1.00 0.00 H new ATOM 195 N PHE A 12 -4.655 3.572 0.983 1.00 0.00 N ATOM 196 CA PHE A 12 -3.527 4.494 1.324 1.00 0.00 C ATOM 197 C PHE A 12 -3.914 5.937 1.002 1.00 0.00 C ATOM 198 O PHE A 12 -5.035 6.200 0.612 1.00 0.00 O ATOM 199 CB PHE A 12 -2.297 4.011 0.508 1.00 0.00 C ATOM 200 CG PHE A 12 -2.075 2.547 0.921 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.325 2.244 2.041 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.666 1.522 0.205 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.174 0.934 2.441 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.517 0.214 0.603 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.772 -0.077 1.722 1.00 0.00 C ATOM 0 H PHE A 12 -5.111 3.788 0.096 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.290 4.475 2.388 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.481 4.092 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.418 4.618 0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.855 3.036 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.250 1.751 -0.674 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.587 0.700 3.317 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.983 -0.581 0.040 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.655 -1.103 2.038 1.00 0.00 H new ATOM 215 N SER A 13 -2.962 6.819 1.165 1.00 0.00 N ATOM 216 CA SER A 13 -3.174 8.278 0.899 1.00 0.00 C ATOM 217 C SER A 13 -2.480 8.722 -0.397 1.00 0.00 C ATOM 218 O SER A 13 -3.047 9.480 -1.160 1.00 0.00 O ATOM 219 CB SER A 13 -2.622 9.071 2.093 1.00 0.00 C ATOM 220 OG SER A 13 -1.283 8.623 2.279 1.00 0.00 O ATOM 0 H SER A 13 -2.021 6.584 1.480 1.00 0.00 H new ATOM 0 HA SER A 13 -4.240 8.467 0.775 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.651 10.143 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.220 8.895 2.987 1.00 0.00 H new ATOM 0 HG SER A 13 -0.880 9.101 3.033 1.00 0.00 H new ATOM 226 N ARG A 14 -1.280 8.237 -0.598 1.00 0.00 N ATOM 227 CA ARG A 14 -0.492 8.589 -1.823 1.00 0.00 C ATOM 228 C ARG A 14 -0.307 7.348 -2.706 1.00 0.00 C ATOM 229 O ARG A 14 -0.691 6.250 -2.347 1.00 0.00 O ATOM 230 CB ARG A 14 0.891 9.129 -1.412 1.00 0.00 C ATOM 231 CG ARG A 14 0.793 10.494 -0.711 1.00 0.00 C ATOM 232 CD ARG A 14 2.198 10.872 -0.177 1.00 0.00 C ATOM 233 NE ARG A 14 2.394 12.341 -0.346 1.00 0.00 N ATOM 234 CZ ARG A 14 3.444 12.809 -0.971 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.950 12.155 -1.982 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.963 13.935 -0.560 1.00 0.00 N ATOM 0 H ARG A 14 -0.805 7.602 0.044 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.034 9.352 -2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.376 8.414 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.522 9.220 -2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.435 11.253 -1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.075 10.449 0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.290 10.597 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.968 10.323 -0.719 1.00 0.00 H new ATOM 0 HE ARG A 14 1.701 12.988 0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.527 11.278 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.769 12.521 -2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.550 14.428 0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.782 14.321 -1.030 1.00 0.00 H new ATOM 250 N SER A 15 0.299 7.570 -3.843 1.00 0.00 N ATOM 251 CA SER A 15 0.548 6.459 -4.813 1.00 0.00 C ATOM 252 C SER A 15 1.878 5.792 -4.475 1.00 0.00 C ATOM 253 O SER A 15 1.994 4.587 -4.564 1.00 0.00 O ATOM 254 CB SER A 15 0.576 7.042 -6.231 1.00 0.00 C ATOM 255 OG SER A 15 1.615 8.014 -6.236 1.00 0.00 O ATOM 0 H SER A 15 0.636 8.484 -4.145 1.00 0.00 H new ATOM 0 HA SER A 15 -0.242 5.710 -4.753 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.767 6.263 -6.969 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.382 7.494 -6.486 1.00 0.00 H new ATOM 0 HG SER A 15 1.679 8.420 -7.126 1.00 0.00 H new ATOM 261 N ASP A 16 2.847 6.585 -4.085 1.00 0.00 N ATOM 262 CA ASP A 16 4.173 6.004 -3.733 1.00 0.00 C ATOM 263 C ASP A 16 3.916 5.174 -2.477 1.00 0.00 C ATOM 264 O ASP A 16 4.587 4.190 -2.248 1.00 0.00 O ATOM 265 CB ASP A 16 5.204 7.129 -3.452 1.00 0.00 C ATOM 266 CG ASP A 16 4.807 7.998 -2.246 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.812 8.691 -2.370 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.525 7.921 -1.264 1.00 0.00 O ATOM 0 H ASP A 16 2.775 7.599 -3.997 1.00 0.00 H new ATOM 0 HA ASP A 16 4.588 5.402 -4.541 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.183 6.685 -3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.300 7.760 -4.336 1.00 0.00 H new ATOM 273 N HIS A 17 2.945 5.597 -1.693 1.00 0.00 N ATOM 274 CA HIS A 17 2.624 4.840 -0.451 1.00 0.00 C ATOM 275 C HIS A 17 2.107 3.469 -0.911 1.00 0.00 C ATOM 276 O HIS A 17 2.673 2.456 -0.552 1.00 0.00 O ATOM 277 CB HIS A 17 1.538 5.588 0.372 1.00 0.00 C ATOM 278 CG HIS A 17 2.140 6.832 1.045 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.483 7.699 1.747 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.445 7.304 1.079 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.286 8.615 2.179 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.518 8.411 1.788 1.00 0.00 N ATOM 0 H HIS A 17 2.372 6.424 -1.863 1.00 0.00 H new ATOM 0 HA HIS A 17 3.498 4.737 0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.716 5.881 -0.280 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.123 4.922 1.128 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.480 7.664 1.932 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.284 6.829 0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.977 9.450 2.790 1.00 0.00 H new ATOM 290 N LEU A 18 1.046 3.473 -1.686 1.00 0.00 N ATOM 291 CA LEU A 18 0.458 2.193 -2.206 1.00 0.00 C ATOM 292 C LEU A 18 1.604 1.292 -2.722 1.00 0.00 C ATOM 293 O LEU A 18 1.711 0.155 -2.322 1.00 0.00 O ATOM 294 CB LEU A 18 -0.536 2.555 -3.329 1.00 0.00 C ATOM 295 CG LEU A 18 -1.170 1.286 -3.955 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.177 0.643 -2.990 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.877 1.681 -5.275 1.00 0.00 C ATOM 0 H LEU A 18 0.557 4.317 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.073 1.644 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.321 3.196 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.022 3.126 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.386 0.556 -4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.608 -0.245 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.669 0.362 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.970 1.355 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.327 0.796 -5.725 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.653 2.417 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.149 2.108 -5.964 1.00 0.00 H new ATOM 309 N LYS A 19 2.429 1.815 -3.599 1.00 0.00 N ATOM 310 CA LYS A 19 3.586 1.037 -4.163 1.00 0.00 C ATOM 311 C LYS A 19 4.358 0.375 -3.003 1.00 0.00 C ATOM 312 O LYS A 19 4.463 -0.833 -2.936 1.00 0.00 O ATOM 313 CB LYS A 19 4.502 2.012 -4.926 1.00 0.00 C ATOM 314 CG LYS A 19 5.638 1.269 -5.692 1.00 0.00 C ATOM 315 CD LYS A 19 6.982 2.018 -5.477 1.00 0.00 C ATOM 316 CE LYS A 19 7.591 1.623 -4.103 1.00 0.00 C ATOM 317 NZ LYS A 19 8.116 2.816 -3.378 1.00 0.00 N ATOM 0 H LYS A 19 2.349 2.767 -3.956 1.00 0.00 H new ATOM 0 HA LYS A 19 3.235 0.261 -4.843 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.907 2.591 -5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.942 2.721 -4.224 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.720 0.242 -5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.403 1.220 -6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.679 1.771 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.819 3.095 -5.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.832 1.130 -3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.396 0.903 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.141 2.712 -3.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.930 3.672 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.644 2.897 -2.455 1.00 0.00 H new ATOM 331 N THR A 20 4.885 1.186 -2.117 1.00 0.00 N ATOM 332 CA THR A 20 5.654 0.655 -0.941 1.00 0.00 C ATOM 333 C THR A 20 4.900 -0.549 -0.337 1.00 0.00 C ATOM 334 O THR A 20 5.495 -1.557 -0.009 1.00 0.00 O ATOM 335 CB THR A 20 5.810 1.803 0.081 1.00 0.00 C ATOM 336 OG1 THR A 20 6.539 2.781 -0.647 1.00 0.00 O ATOM 337 CG2 THR A 20 6.761 1.422 1.228 1.00 0.00 C ATOM 0 H THR A 20 4.816 2.203 -2.157 1.00 0.00 H new ATOM 0 HA THR A 20 6.643 0.307 -1.238 1.00 0.00 H new ATOM 0 HB THR A 20 4.838 2.088 0.485 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.914 3.384 -1.101 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.843 2.256 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.369 0.550 1.751 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.746 1.190 0.822 1.00 0.00 H new ATOM 345 N HIS A 21 3.605 -0.385 -0.217 1.00 0.00 N ATOM 346 CA HIS A 21 2.743 -1.467 0.343 1.00 0.00 C ATOM 347 C HIS A 21 2.679 -2.725 -0.567 1.00 0.00 C ATOM 348 O HIS A 21 2.940 -3.799 -0.071 1.00 0.00 O ATOM 349 CB HIS A 21 1.315 -0.902 0.563 1.00 0.00 C ATOM 350 CG HIS A 21 0.390 -2.071 0.887 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.260 -2.632 2.044 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.459 -2.774 0.054 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.591 -3.603 1.959 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.054 -3.722 0.740 1.00 0.00 N ATOM 0 H HIS A 21 3.105 0.462 -0.487 1.00 0.00 H new ATOM 0 HA HIS A 21 3.185 -1.789 1.286 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.313 -0.178 1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.970 -0.379 -0.329 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.752 -2.353 2.893 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.610 -2.575 -0.997 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.882 -4.234 2.786 1.00 0.00 H new ATOM 362 N THR A 22 2.343 -2.597 -1.834 1.00 0.00 N ATOM 363 CA THR A 22 2.259 -3.749 -2.774 1.00 0.00 C ATOM 364 C THR A 22 3.460 -4.677 -2.596 1.00 0.00 C ATOM 365 O THR A 22 3.368 -5.865 -2.828 1.00 0.00 O ATOM 366 CB THR A 22 2.184 -3.196 -4.228 1.00 0.00 C ATOM 367 OG1 THR A 22 3.356 -2.445 -4.490 1.00 0.00 O ATOM 368 CG2 THR A 22 0.994 -2.246 -4.448 1.00 0.00 C ATOM 0 H THR A 22 2.116 -1.700 -2.263 1.00 0.00 H new ATOM 0 HA THR A 22 1.365 -4.336 -2.565 1.00 0.00 H new ATOM 0 HB THR A 22 2.073 -4.058 -4.886 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.733 -2.122 -3.645 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.995 -1.894 -5.480 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.063 -2.776 -4.247 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.079 -1.394 -3.774 1.00 0.00 H new ATOM 376 N ARG A 23 4.559 -4.090 -2.178 1.00 0.00 N ATOM 377 CA ARG A 23 5.800 -4.884 -1.960 1.00 0.00 C ATOM 378 C ARG A 23 5.830 -5.634 -0.604 1.00 0.00 C ATOM 379 O ARG A 23 6.806 -5.650 0.122 1.00 0.00 O ATOM 380 CB ARG A 23 7.019 -3.906 -2.099 1.00 0.00 C ATOM 381 CG ARG A 23 7.469 -3.830 -3.583 1.00 0.00 C ATOM 382 CD ARG A 23 6.346 -3.323 -4.499 1.00 0.00 C ATOM 383 NE ARG A 23 6.744 -3.595 -5.912 1.00 0.00 N ATOM 384 CZ ARG A 23 6.041 -4.427 -6.637 1.00 0.00 C ATOM 385 NH1 ARG A 23 4.738 -4.418 -6.538 1.00 0.00 N ATOM 386 NH2 ARG A 23 6.667 -5.244 -7.437 1.00 0.00 N ATOM 0 H ARG A 23 4.644 -3.093 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 23 5.843 -5.673 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.743 -2.914 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.845 -4.250 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.332 -3.169 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.790 -4.817 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.407 -3.825 -4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.184 -2.256 -4.348 1.00 0.00 H new ATOM 0 HE ARG A 23 7.562 -3.134 -6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.279 -3.767 -5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.180 -5.062 -7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.686 -5.227 -7.489 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.138 -5.901 -8.011 1.00 0.00 H new ATOM 400 N THR A 24 4.700 -6.236 -0.340 1.00 0.00 N ATOM 401 CA THR A 24 4.412 -7.058 0.879 1.00 0.00 C ATOM 402 C THR A 24 3.789 -8.359 0.330 1.00 0.00 C ATOM 403 O THR A 24 3.866 -9.407 0.941 1.00 0.00 O ATOM 404 CB THR A 24 3.391 -6.368 1.817 1.00 0.00 C ATOM 405 OG1 THR A 24 2.273 -6.005 1.017 1.00 0.00 O ATOM 406 CG2 THR A 24 3.971 -5.079 2.436 1.00 0.00 C ATOM 0 H THR A 24 3.902 -6.185 -0.973 1.00 0.00 H new ATOM 0 HA THR A 24 5.317 -7.215 1.465 1.00 0.00 H new ATOM 0 HB THR A 24 3.128 -7.049 2.627 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.410 -5.106 0.652 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.227 -4.622 3.088 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.861 -5.322 3.016 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.235 -4.381 1.642 1.00 0.00 H new ATOM 414 N HIS A 25 3.192 -8.215 -0.830 1.00 0.00 N ATOM 415 CA HIS A 25 2.521 -9.330 -1.555 1.00 0.00 C ATOM 416 C HIS A 25 3.548 -9.749 -2.610 1.00 0.00 C ATOM 417 O HIS A 25 3.851 -10.916 -2.763 1.00 0.00 O ATOM 418 CB HIS A 25 1.257 -8.823 -2.245 1.00 0.00 C ATOM 419 CG HIS A 25 0.289 -8.148 -1.265 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.139 -8.656 -0.155 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.338 -6.913 -1.340 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.957 -7.832 0.420 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.107 -6.740 -0.286 1.00 0.00 N ATOM 0 H HIS A 25 3.144 -7.323 -1.322 1.00 0.00 H new ATOM 0 HA HIS A 25 2.225 -10.145 -0.894 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.532 -8.115 -3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.753 -9.657 -2.733 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.128 -9.569 0.213 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.214 -6.201 -2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.452 -8.022 1.361 1.00 0.00 H new ATOM 431 N THR A 26 4.047 -8.755 -3.304 1.00 0.00 N ATOM 432 CA THR A 26 5.069 -8.983 -4.368 1.00 0.00 C ATOM 433 C THR A 26 6.381 -8.435 -3.777 1.00 0.00 C ATOM 434 O THR A 26 7.144 -7.731 -4.412 1.00 0.00 O ATOM 435 CB THR A 26 4.668 -8.208 -5.659 1.00 0.00 C ATOM 436 OG1 THR A 26 4.523 -6.846 -5.279 1.00 0.00 O ATOM 437 CG2 THR A 26 3.263 -8.602 -6.148 1.00 0.00 C ATOM 0 H THR A 26 3.783 -7.778 -3.174 1.00 0.00 H new ATOM 0 HA THR A 26 5.163 -10.032 -4.648 1.00 0.00 H new ATOM 0 HB THR A 26 5.415 -8.410 -6.426 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.607 -6.550 -5.465 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.021 -8.040 -7.050 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.241 -9.669 -6.369 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.531 -8.376 -5.372 1.00 0.00 H new ATOM 445 N GLY A 27 6.563 -8.813 -2.536 1.00 0.00 N ATOM 446 CA GLY A 27 7.753 -8.426 -1.725 1.00 0.00 C ATOM 447 C GLY A 27 8.423 -9.723 -1.279 1.00 0.00 C ATOM 448 O GLY A 27 8.433 -10.052 -0.108 1.00 0.00 O ATOM 0 H GLY A 27 5.901 -9.402 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.441 -7.818 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.456 -7.828 -0.863 1.00 0.00 H new ATOM 452 N GLU A 28 8.964 -10.413 -2.249 1.00 0.00 N ATOM 453 CA GLU A 28 9.662 -11.710 -1.997 1.00 0.00 C ATOM 454 C GLU A 28 11.162 -11.425 -1.985 1.00 0.00 C ATOM 455 O GLU A 28 11.842 -11.753 -1.032 1.00 0.00 O ATOM 456 CB GLU A 28 9.267 -12.690 -3.134 1.00 0.00 C ATOM 457 CG GLU A 28 9.915 -14.097 -2.972 1.00 0.00 C ATOM 458 CD GLU A 28 11.452 -14.043 -3.115 1.00 0.00 C ATOM 459 OE1 GLU A 28 11.900 -13.603 -4.163 1.00 0.00 O ATOM 460 OE2 GLU A 28 12.099 -14.447 -2.161 1.00 0.00 O ATOM 0 H GLU A 28 8.951 -10.125 -3.228 1.00 0.00 H new ATOM 0 HA GLU A 28 9.384 -12.161 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.182 -12.795 -3.156 1.00 0.00 H new ATOM 0 HB3 GLU A 28 9.566 -12.266 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.655 -14.506 -1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.504 -14.774 -3.721 1.00 0.00 H new ATOM 467 N LYS A 29 11.582 -10.816 -3.063 1.00 0.00 N ATOM 468 CA LYS A 29 13.006 -10.412 -3.320 1.00 0.00 C ATOM 469 C LYS A 29 14.045 -11.062 -2.389 1.00 0.00 C ATOM 470 O LYS A 29 14.223 -12.264 -2.361 1.00 0.00 O ATOM 471 CB LYS A 29 13.049 -8.869 -3.206 1.00 0.00 C ATOM 472 CG LYS A 29 14.466 -8.279 -3.451 1.00 0.00 C ATOM 473 CD LYS A 29 15.011 -8.599 -4.874 1.00 0.00 C ATOM 474 CE LYS A 29 14.071 -8.062 -5.978 1.00 0.00 C ATOM 475 NZ LYS A 29 13.878 -6.588 -5.844 1.00 0.00 N ATOM 0 H LYS A 29 10.954 -10.565 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 29 13.291 -10.768 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 29 12.353 -8.438 -3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.706 -8.574 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.434 -7.198 -3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 29 15.154 -8.676 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.001 -8.159 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 29 15.126 -9.677 -4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.488 -8.290 -6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.106 -8.566 -5.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.357 -6.230 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.337 -6.386 -4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.805 -6.120 -5.790 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.226 -5.096 -0.091 1.00 0.00 ZN