USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 hydrogens (42 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 9 HIS HE2 : A 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: B 9 HIS HE2 : B 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: A 20 PC3HO32 : A 20 PC3 O23 : A 20 PC3 C23 :(short bond) USER MOD NoAdj-H: A 20 PC3 HO6 : A 20 PC3 O6 : A 20 PC3 C24 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ -174:sc= 0.658 (180deg=0.498) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 1.4 (180deg=0.801) USER MOD Single : A 20 PC3 O2 : rot -82:sc=-0.00349 USER MOD Single : A 20 PC3 O22 : rot 179:sc= -0.0893 USER MOD Single : B 7 LYS NZ :NH3+ -112:sc= 0.69 (180deg=-0.435!) USER MOD Single : B 11 LYS NZ :NH3+ 153:sc= 1.21 (180deg=-0.214!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -7.192 -3.757 3.717 1.00 0.00 C HETATM 2 O ACE A 0 -7.028 -4.974 3.715 1.00 0.00 O HETATM 3 CH3 ACE A 0 -7.688 -3.042 4.954 1.00 0.00 C HETATM 0 H1 ACE A 0 -6.947 -2.309 5.273 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.626 -2.535 4.729 1.00 0.00 H new HETATM 0 H3 ACE A 0 -7.849 -3.766 5.753 1.00 0.00 H new ATOM 7 N CYS A 1 -6.947 -2.974 2.675 1.00 0.00 N ATOM 8 CA CYS A 1 -6.413 -3.523 1.373 1.00 0.00 C ATOM 9 C CYS A 1 -4.843 -3.529 1.192 1.00 0.00 C ATOM 10 O CYS A 1 -4.370 -4.004 0.156 1.00 0.00 O ATOM 11 CB CYS A 1 -7.097 -2.647 0.294 1.00 0.00 C ATOM 12 SG CYS A 1 -6.849 -3.369 -1.342 1.00 0.00 S ATOM 0 H CYS A 1 -7.097 -1.965 2.675 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.641 -4.587 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.163 -2.563 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.687 -1.638 0.320 1.00 0.00 H new ATOM 17 N GLY A 2 -4.017 -3.034 2.141 1.00 0.00 N ATOM 18 CA GLY A 2 -2.574 -2.816 1.912 1.00 0.00 C ATOM 19 C GLY A 2 -1.811 -2.502 3.213 1.00 0.00 C ATOM 20 O GLY A 2 -1.609 -1.334 3.533 1.00 0.00 O ATOM 0 H GLY A 2 -4.329 -2.777 3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.145 -3.704 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.441 -1.994 1.209 1.00 0.00 H new ATOM 24 N ALA A 3 -1.366 -3.520 3.967 1.00 0.00 N ATOM 25 CA ALA A 3 -0.430 -3.314 5.113 1.00 0.00 C ATOM 26 C ALA A 3 1.045 -2.910 4.755 1.00 0.00 C ATOM 27 O ALA A 3 1.695 -2.185 5.507 1.00 0.00 O ATOM 28 CB ALA A 3 -0.507 -4.580 5.955 1.00 0.00 C ATOM 0 H ALA A 3 -1.630 -4.493 3.815 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.755 -2.430 5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.160 -4.488 6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.530 -4.723 6.304 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.206 -5.437 5.352 1.00 0.00 H new ATOM 34 N GLU A 4 1.568 -3.374 3.614 1.00 0.00 N ATOM 35 CA GLU A 4 2.837 -2.840 3.010 1.00 0.00 C ATOM 36 C GLU A 4 2.731 -1.322 2.601 1.00 0.00 C ATOM 37 O GLU A 4 3.589 -0.496 2.926 1.00 0.00 O ATOM 38 CB GLU A 4 3.159 -3.784 1.849 1.00 0.00 C ATOM 39 CG GLU A 4 4.542 -3.625 1.155 1.00 0.00 C ATOM 40 CD GLU A 4 5.779 -3.919 1.984 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.714 -4.651 2.996 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.855 -3.377 1.657 1.00 0.00 O ATOM 0 H GLU A 4 1.142 -4.125 3.071 1.00 0.00 H new ATOM 0 HA GLU A 4 3.656 -2.830 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.083 -4.807 2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.386 -3.660 1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.558 -4.279 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.618 -2.602 0.788 1.00 0.00 H new ATOM 49 N ALA A 5 1.618 -0.959 1.927 1.00 0.00 N ATOM 50 CA ALA A 5 1.209 0.462 1.734 1.00 0.00 C ATOM 51 C ALA A 5 1.064 1.233 3.086 1.00 0.00 C ATOM 52 O ALA A 5 1.630 2.312 3.171 1.00 0.00 O ATOM 53 CB ALA A 5 -0.151 0.418 1.026 1.00 0.00 C ATOM 0 H ALA A 5 0.979 -1.631 1.502 1.00 0.00 H new ATOM 0 HA ALA A 5 1.970 0.989 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.506 1.435 0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.047 -0.095 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.868 -0.117 1.649 1.00 0.00 H new ATOM 59 N ALA A 6 0.366 0.713 4.119 1.00 0.00 N ATOM 60 CA ALA A 6 0.389 1.293 5.492 1.00 0.00 C ATOM 61 C ALA A 6 1.795 1.450 6.174 1.00 0.00 C ATOM 62 O ALA A 6 2.022 2.476 6.820 1.00 0.00 O ATOM 63 CB ALA A 6 -0.421 0.326 6.334 1.00 0.00 C ATOM 0 H ALA A 6 -0.226 -0.113 4.033 1.00 0.00 H new ATOM 0 HA ALA A 6 0.009 2.312 5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.454 0.680 7.364 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.435 0.261 5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.043 -0.660 6.304 1.00 0.00 H new ATOM 69 N LYS A 7 2.726 0.469 6.038 1.00 0.00 N ATOM 70 CA LYS A 7 4.156 0.669 6.456 1.00 0.00 C ATOM 71 C LYS A 7 4.855 1.890 5.740 1.00 0.00 C ATOM 72 O LYS A 7 5.486 2.720 6.401 1.00 0.00 O ATOM 73 CB LYS A 7 4.843 -0.706 6.231 1.00 0.00 C ATOM 74 CG LYS A 7 6.318 -0.826 6.695 1.00 0.00 C ATOM 75 CD LYS A 7 6.995 -2.126 6.200 1.00 0.00 C ATOM 76 CE LYS A 7 7.392 -2.067 4.711 1.00 0.00 C ATOM 77 NZ LYS A 7 7.831 -3.400 4.228 1.00 0.00 N ATOM 0 H LYS A 7 2.527 -0.454 5.651 1.00 0.00 H new ATOM 0 HA LYS A 7 4.235 0.961 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.260 -1.468 6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.800 -0.939 5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.881 0.033 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.356 -0.793 7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.884 -2.318 6.800 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.317 -2.965 6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.545 -1.721 4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.195 -1.343 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.189 -3.316 3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.586 -3.761 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.026 -4.058 4.245 1.00 0.00 H new ATOM 91 N ALA A 8 4.714 2.016 4.407 1.00 0.00 N ATOM 92 CA ALA A 8 5.067 3.253 3.668 1.00 0.00 C ATOM 93 C ALA A 8 4.303 4.551 4.108 1.00 0.00 C ATOM 94 O ALA A 8 4.928 5.603 4.185 1.00 0.00 O ATOM 95 CB ALA A 8 4.739 2.994 2.211 1.00 0.00 C ATOM 0 H ALA A 8 4.355 1.271 3.811 1.00 0.00 H new ATOM 0 HA ALA A 8 6.119 3.451 3.872 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.981 3.878 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.323 2.146 1.852 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.677 2.771 2.111 1.00 0.00 H new ATOM 101 N HIS A 9 2.980 4.484 4.376 1.00 0.00 N ATOM 102 CA HIS A 9 2.187 5.587 5.007 1.00 0.00 C ATOM 103 C HIS A 9 2.776 6.057 6.381 1.00 0.00 C ATOM 104 O HIS A 9 3.212 7.206 6.427 1.00 0.00 O ATOM 105 CB HIS A 9 0.709 5.118 4.960 1.00 0.00 C ATOM 106 CG HIS A 9 0.026 4.776 3.614 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.995 3.817 3.527 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.315 5.286 2.364 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.339 3.879 2.165 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.591 4.791 1.508 1.00 0.00 N ATOM 0 H HIS A 9 2.419 3.660 4.162 1.00 0.00 H new ATOM 0 HA HIS A 9 2.248 6.530 4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.635 4.232 5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.111 5.897 5.433 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.386 3.228 4.262 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.123 5.960 2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.105 3.274 1.703 1.00 0.00 H new ATOM 118 N ALA A 10 2.923 5.214 7.432 1.00 0.00 N ATOM 119 CA ALA A 10 3.747 5.543 8.625 1.00 0.00 C ATOM 120 C ALA A 10 5.172 6.153 8.353 1.00 0.00 C ATOM 121 O ALA A 10 5.492 7.234 8.862 1.00 0.00 O ATOM 122 CB ALA A 10 3.824 4.183 9.363 1.00 0.00 C ATOM 0 H ALA A 10 2.480 4.296 7.479 1.00 0.00 H new ATOM 0 HA ALA A 10 3.290 6.353 9.193 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.414 4.296 10.273 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.818 3.852 9.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.294 3.443 8.715 1.00 0.00 H new ATOM 128 N LYS A 11 5.988 5.494 7.497 1.00 0.00 N ATOM 129 CA LYS A 11 7.345 6.022 7.136 1.00 0.00 C ATOM 130 C LYS A 11 7.348 7.435 6.441 1.00 0.00 C ATOM 131 O LYS A 11 8.170 8.295 6.787 1.00 0.00 O ATOM 132 CB LYS A 11 8.106 4.906 6.357 1.00 0.00 C ATOM 133 CG LYS A 11 9.646 4.909 6.528 1.00 0.00 C ATOM 134 CD LYS A 11 10.408 5.988 5.714 1.00 0.00 C ATOM 135 CE LYS A 11 11.485 6.759 6.504 1.00 0.00 C ATOM 136 NZ LYS A 11 10.852 7.673 7.491 1.00 0.00 N ATOM 0 H LYS A 11 5.746 4.612 7.046 1.00 0.00 H new ATOM 0 HA LYS A 11 7.889 6.245 8.054 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.724 3.937 6.678 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.875 5.005 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.876 5.046 7.585 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.027 3.928 6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.881 5.509 4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.685 6.703 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.140 6.056 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.108 7.331 5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.520 8.430 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.994 8.091 7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.598 7.138 8.346 1.00 0.00 H new ATOM 150 N ALA A 12 6.442 7.645 5.466 1.00 0.00 N ATOM 151 CA ALA A 12 6.112 8.972 4.894 1.00 0.00 C ATOM 152 C ALA A 12 5.569 9.933 6.002 1.00 0.00 C ATOM 153 O ALA A 12 6.358 10.724 6.470 1.00 0.00 O ATOM 154 CB ALA A 12 5.172 8.738 3.694 1.00 0.00 C ATOM 0 H ALA A 12 5.908 6.886 5.044 1.00 0.00 H new ATOM 0 HA ALA A 12 6.992 9.491 4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.907 9.696 3.247 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.676 8.118 2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.267 8.234 4.033 1.00 0.00 H new ATOM 160 N ALA A 13 4.330 9.878 6.491 1.00 0.00 N ATOM 161 CA ALA A 13 3.835 10.592 7.729 1.00 0.00 C ATOM 162 C ALA A 13 4.858 11.057 8.852 1.00 0.00 C ATOM 163 O ALA A 13 4.720 12.133 9.437 1.00 0.00 O ATOM 164 CB ALA A 13 2.736 9.657 8.252 1.00 0.00 C ATOM 0 H ALA A 13 3.599 9.325 6.042 1.00 0.00 H new ATOM 0 HA ALA A 13 3.512 11.592 7.439 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.301 10.078 9.158 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.960 9.547 7.494 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.165 8.680 8.476 1.00 0.00 H new ATOM 170 N GLU A 14 5.863 10.207 9.114 1.00 0.00 N ATOM 171 CA GLU A 14 7.098 10.549 9.878 1.00 0.00 C ATOM 172 C GLU A 14 8.103 11.382 8.967 1.00 0.00 C ATOM 173 O GLU A 14 8.059 12.612 8.998 1.00 0.00 O ATOM 174 CB GLU A 14 7.594 9.186 10.468 1.00 0.00 C ATOM 175 CG GLU A 14 9.000 9.105 11.144 1.00 0.00 C ATOM 176 CD GLU A 14 10.059 8.347 10.358 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.831 7.175 9.982 1.00 0.00 O ATOM 178 OE2 GLU A 14 11.097 8.936 9.997 1.00 0.00 O ATOM 0 H GLU A 14 5.850 9.237 8.798 1.00 0.00 H new ATOM 0 HA GLU A 14 6.956 11.231 10.716 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.859 8.862 11.205 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.578 8.455 9.659 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.359 10.119 11.320 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.889 8.633 12.120 1.00 0.00 H new ATOM 185 N ALA A 15 8.993 10.735 8.161 1.00 0.00 N ATOM 186 CA ALA A 15 10.113 11.333 7.319 1.00 0.00 C ATOM 187 C ALA A 15 9.583 12.263 6.148 1.00 0.00 C ATOM 188 O ALA A 15 10.112 13.325 5.812 1.00 0.00 O ATOM 189 CB ALA A 15 10.968 12.045 8.350 1.00 0.00 C ATOM 0 H ALA A 15 8.960 9.720 8.064 1.00 0.00 H new ATOM 0 HA ALA A 15 10.682 10.587 6.763 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.816 12.519 7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.372 12.805 8.855 1.00 0.00 H new ATOM 0 HB3 ALA A 15 11.332 11.324 9.081 1.00 0.00 H new ATOM 195 N GLY A 16 8.615 11.701 5.447 1.00 0.00 N ATOM 196 CA GLY A 16 7.758 12.378 4.435 1.00 0.00 C ATOM 197 C GLY A 16 6.554 13.164 5.006 1.00 0.00 C ATOM 198 O GLY A 16 6.682 13.967 5.930 1.00 0.00 O ATOM 0 H GLY A 16 8.377 10.715 5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.378 13.064 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.383 11.627 3.740 1.00 0.00 H new ATOM 202 N CYS A 17 5.367 12.889 4.441 1.00 0.00 N ATOM 203 CA CYS A 17 4.083 13.319 5.005 1.00 0.00 C ATOM 204 C CYS A 17 2.968 12.549 4.254 1.00 0.00 C ATOM 205 O CYS A 17 2.623 12.804 3.092 1.00 0.00 O ATOM 206 CB CYS A 17 3.904 14.855 4.912 1.00 0.00 C ATOM 207 SG CYS A 17 4.841 15.614 3.553 1.00 0.00 S ATOM 0 H CYS A 17 5.274 12.359 3.575 1.00 0.00 H new ATOM 0 HA CYS A 17 4.037 13.088 6.069 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.846 15.082 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.215 15.307 5.854 1.00 0.00 H new HETATM 212 N NH2 A 18 2.428 11.580 4.962 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -8.887 -0.979 -6.231 1.00 0.00 C HETATM 217 O ACE B 0 -9.291 -1.858 -6.981 1.00 0.00 O HETATM 218 CH3 ACE B 0 -9.653 0.334 -6.120 1.00 0.00 C HETATM 0 H1 ACE B 0 -9.980 0.478 -5.090 1.00 0.00 H new HETATM 0 H2 ACE B 0 -9.005 1.159 -6.414 1.00 0.00 H new HETATM 0 H3 ACE B 0 -10.523 0.304 -6.776 1.00 0.00 H new ATOM 222 N CYS B 1 -7.772 -1.239 -5.556 1.00 0.00 N ATOM 223 CA CYS B 1 -7.098 -0.265 -4.627 1.00 0.00 C ATOM 224 C CYS B 1 -6.083 0.750 -5.290 1.00 0.00 C ATOM 225 O CYS B 1 -5.756 1.737 -4.628 1.00 0.00 O ATOM 226 CB CYS B 1 -6.464 -1.132 -3.507 1.00 0.00 C ATOM 227 SG CYS B 1 -7.695 -2.221 -2.751 1.00 0.00 S ATOM 0 H CYS B 1 -7.286 -2.133 -5.621 1.00 0.00 H new ATOM 0 HA CYS B 1 -7.842 0.431 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -5.651 -1.729 -3.921 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -6.029 -0.486 -2.745 1.00 0.00 H new ATOM 232 N GLY B 2 -5.623 0.586 -6.557 1.00 0.00 N ATOM 233 CA GLY B 2 -4.706 1.570 -7.218 1.00 0.00 C ATOM 234 C GLY B 2 -5.304 2.895 -7.758 1.00 0.00 C ATOM 235 O GLY B 2 -4.622 3.916 -7.744 1.00 0.00 O ATOM 0 H GLY B 2 -5.867 -0.212 -7.144 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -3.925 1.827 -6.503 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -4.221 1.062 -8.051 1.00 0.00 H new ATOM 239 N ALA B 3 -6.552 2.919 -8.254 1.00 0.00 N ATOM 240 CA ALA B 3 -7.266 4.189 -8.570 1.00 0.00 C ATOM 241 C ALA B 3 -7.782 5.011 -7.337 1.00 0.00 C ATOM 242 O ALA B 3 -7.693 6.244 -7.356 1.00 0.00 O ATOM 243 CB ALA B 3 -8.385 3.792 -9.529 1.00 0.00 C ATOM 0 H ALA B 3 -7.096 2.078 -8.448 1.00 0.00 H new ATOM 0 HA ALA B 3 -6.565 4.896 -9.014 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -8.957 4.677 -9.808 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -7.955 3.342 -10.424 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -9.044 3.073 -9.042 1.00 0.00 H new ATOM 249 N GLU B 4 -8.304 4.363 -6.272 1.00 0.00 N ATOM 250 CA GLU B 4 -8.564 5.035 -4.965 1.00 0.00 C ATOM 251 C GLU B 4 -7.266 5.594 -4.285 1.00 0.00 C ATOM 252 O GLU B 4 -7.250 6.729 -3.788 1.00 0.00 O ATOM 253 CB GLU B 4 -9.431 4.091 -4.091 1.00 0.00 C ATOM 254 CG GLU B 4 -10.895 3.835 -4.567 1.00 0.00 C ATOM 255 CD GLU B 4 -11.733 5.069 -4.841 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.128 5.771 -3.893 1.00 0.00 O ATOM 257 OE2 GLU B 4 -11.944 5.406 -6.023 1.00 0.00 O ATOM 0 H GLU B 4 -8.556 3.375 -6.285 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.139 5.947 -5.122 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -8.923 3.129 -4.024 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.469 4.502 -3.082 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -10.860 3.235 -5.476 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -11.402 3.237 -3.810 1.00 0.00 H new ATOM 264 N ALA B 5 -6.161 4.825 -4.346 1.00 0.00 N ATOM 265 CA ALA B 5 -4.803 5.358 -4.069 1.00 0.00 C ATOM 266 C ALA B 5 -4.456 6.556 -4.992 1.00 0.00 C ATOM 267 O ALA B 5 -4.085 7.585 -4.448 1.00 0.00 O ATOM 268 CB ALA B 5 -3.786 4.270 -4.420 1.00 0.00 C ATOM 0 H ALA B 5 -6.177 3.833 -4.584 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.776 5.666 -3.024 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -2.778 4.637 -4.225 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -3.974 3.386 -3.811 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -3.880 4.011 -5.475 1.00 0.00 H new ATOM 274 N ALA B 6 -4.592 6.466 -6.332 1.00 0.00 N ATOM 275 CA ALA B 6 -4.172 7.544 -7.240 1.00 0.00 C ATOM 276 C ALA B 6 -4.852 8.949 -6.959 1.00 0.00 C ATOM 277 O ALA B 6 -4.185 9.977 -6.840 1.00 0.00 O ATOM 278 CB ALA B 6 -4.535 7.065 -8.636 1.00 0.00 C ATOM 0 H ALA B 6 -4.990 5.655 -6.805 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.106 7.725 -7.101 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -4.249 7.822 -9.366 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.007 6.136 -8.851 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -5.610 6.893 -8.694 1.00 0.00 H new ATOM 284 N LYS B 7 -6.193 8.931 -6.800 1.00 0.00 N ATOM 285 CA LYS B 7 -7.033 10.057 -6.292 1.00 0.00 C ATOM 286 C LYS B 7 -6.598 10.606 -4.885 1.00 0.00 C ATOM 287 O LYS B 7 -6.404 11.816 -4.739 1.00 0.00 O ATOM 288 CB LYS B 7 -8.470 9.448 -6.332 1.00 0.00 C ATOM 289 CG LYS B 7 -9.662 10.380 -5.982 1.00 0.00 C ATOM 290 CD LYS B 7 -10.453 10.016 -4.695 1.00 0.00 C ATOM 291 CE LYS B 7 -10.978 8.569 -4.518 1.00 0.00 C ATOM 292 NZ LYS B 7 -11.834 8.108 -5.646 1.00 0.00 N ATOM 0 H LYS B 7 -6.748 8.106 -7.028 1.00 0.00 H new ATOM 0 HA LYS B 7 -6.940 10.961 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.638 9.051 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.494 8.601 -5.646 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.284 11.397 -5.878 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.355 10.382 -6.823 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -9.813 10.240 -3.841 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -11.310 10.686 -4.635 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -10.129 7.893 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.548 8.508 -3.591 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.813 7.995 -5.315 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -11.806 8.810 -6.412 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.481 7.196 -5.999 1.00 0.00 H new ATOM 306 N ALA B 8 -6.403 9.747 -3.857 1.00 0.00 N ATOM 307 CA ALA B 8 -5.721 10.159 -2.597 1.00 0.00 C ATOM 308 C ALA B 8 -4.268 10.737 -2.752 1.00 0.00 C ATOM 309 O ALA B 8 -3.848 11.576 -1.961 1.00 0.00 O ATOM 310 CB ALA B 8 -5.554 8.902 -1.758 1.00 0.00 C ATOM 0 H ALA B 8 -6.703 8.772 -3.870 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.342 10.950 -2.175 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.057 9.153 -0.821 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.533 8.473 -1.546 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.951 8.177 -2.305 1.00 0.00 H new ATOM 316 N HIS B 9 -3.487 10.208 -3.713 1.00 0.00 N ATOM 317 CA HIS B 9 -2.077 10.606 -3.979 1.00 0.00 C ATOM 318 C HIS B 9 -2.016 12.064 -4.547 1.00 0.00 C ATOM 319 O HIS B 9 -1.341 12.902 -3.946 1.00 0.00 O ATOM 320 CB HIS B 9 -1.476 9.438 -4.811 1.00 0.00 C ATOM 321 CG HIS B 9 -1.239 8.084 -4.109 1.00 0.00 C ATOM 322 ND1 HIS B 9 -0.789 6.968 -4.817 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.468 7.765 -2.775 1.00 0.00 C ATOM 324 CE1 HIS B 9 -0.654 6.006 -3.793 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.016 6.512 -2.588 1.00 0.00 N ATOM 0 H HIS B 9 -3.818 9.477 -4.343 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.440 10.713 -3.101 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.136 9.261 -5.660 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.521 9.775 -5.215 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -0.605 6.873 -5.816 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.922 8.402 -2.031 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.307 4.995 -3.949 1.00 0.00 H new ATOM 333 N ALA B 10 -2.788 12.363 -5.611 1.00 0.00 N ATOM 334 CA ALA B 10 -3.100 13.736 -6.068 1.00 0.00 C ATOM 335 C ALA B 10 -3.683 14.697 -4.969 1.00 0.00 C ATOM 336 O ALA B 10 -3.161 15.801 -4.770 1.00 0.00 O ATOM 337 CB ALA B 10 -4.126 13.467 -7.200 1.00 0.00 C ATOM 0 H ALA B 10 -3.222 11.644 -6.190 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.201 14.272 -6.372 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.446 14.414 -7.633 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.663 12.853 -7.972 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -4.991 12.944 -6.791 1.00 0.00 H new ATOM 343 N LYS B 11 -4.727 14.259 -4.222 1.00 0.00 N ATOM 344 CA LYS B 11 -5.296 15.098 -3.116 1.00 0.00 C ATOM 345 C LYS B 11 -4.317 15.438 -1.942 1.00 0.00 C ATOM 346 O LYS B 11 -4.330 16.549 -1.407 1.00 0.00 O ATOM 347 CB LYS B 11 -6.633 14.486 -2.626 1.00 0.00 C ATOM 348 CG LYS B 11 -7.522 15.404 -1.735 1.00 0.00 C ATOM 349 CD LYS B 11 -7.778 16.811 -2.330 1.00 0.00 C ATOM 350 CE LYS B 11 -8.717 17.697 -1.498 1.00 0.00 C ATOM 351 NZ LYS B 11 -8.697 19.052 -2.115 1.00 0.00 N ATOM 0 H LYS B 11 -5.187 13.358 -4.352 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.485 16.078 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -7.214 14.188 -3.499 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.410 13.577 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -8.480 14.912 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.047 15.515 -0.760 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.822 17.323 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.198 16.697 -3.329 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.728 17.290 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.387 17.741 -0.460 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -9.595 19.537 -1.916 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.910 19.603 -1.717 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -8.572 18.963 -3.144 1.00 0.00 H new ATOM 365 N ALA B 12 -3.492 14.461 -1.552 1.00 0.00 N ATOM 366 CA ALA B 12 -2.320 14.676 -0.679 1.00 0.00 C ATOM 367 C ALA B 12 -1.297 15.662 -1.343 1.00 0.00 C ATOM 368 O ALA B 12 -1.231 16.799 -0.923 1.00 0.00 O ATOM 369 CB ALA B 12 -1.765 13.284 -0.346 1.00 0.00 C ATOM 0 H ALA B 12 -3.615 13.488 -1.833 1.00 0.00 H new ATOM 0 HA ALA B 12 -2.578 15.173 0.256 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.893 13.385 0.300 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -2.530 12.700 0.166 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.477 12.777 -1.267 1.00 0.00 H new ATOM 375 N ALA B 13 -0.573 15.323 -2.406 1.00 0.00 N ATOM 376 CA ALA B 13 0.237 16.283 -3.241 1.00 0.00 C ATOM 377 C ALA B 13 -0.246 17.786 -3.425 1.00 0.00 C ATOM 378 O ALA B 13 0.568 18.703 -3.541 1.00 0.00 O ATOM 379 CB ALA B 13 0.417 15.514 -4.557 1.00 0.00 C ATOM 0 H ALA B 13 -0.514 14.361 -2.740 1.00 0.00 H new ATOM 0 HA ALA B 13 1.156 16.527 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA B 13 0.998 16.117 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA B 13 0.941 14.578 -4.363 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.560 15.300 -4.990 1.00 0.00 H new ATOM 385 N GLU B 14 -1.572 17.983 -3.436 1.00 0.00 N ATOM 386 CA GLU B 14 -2.245 19.311 -3.292 1.00 0.00 C ATOM 387 C GLU B 14 -2.249 19.834 -1.787 1.00 0.00 C ATOM 388 O GLU B 14 -1.530 20.787 -1.475 1.00 0.00 O ATOM 389 CB GLU B 14 -3.659 19.142 -3.936 1.00 0.00 C ATOM 390 CG GLU B 14 -4.619 20.371 -3.893 1.00 0.00 C ATOM 391 CD GLU B 14 -6.026 20.076 -3.405 1.00 0.00 C ATOM 392 OE1 GLU B 14 -6.890 19.649 -4.199 1.00 0.00 O ATOM 393 OE2 GLU B 14 -6.297 20.236 -2.196 1.00 0.00 O ATOM 0 H GLU B 14 -2.234 17.215 -3.547 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.703 20.103 -3.809 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.522 18.858 -4.979 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.157 18.308 -3.441 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.180 21.132 -3.248 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -4.681 20.798 -4.894 1.00 0.00 H new ATOM 400 N ALA B 15 -3.049 19.248 -0.865 1.00 0.00 N ATOM 401 CA ALA B 15 -3.100 19.646 0.584 1.00 0.00 C ATOM 402 C ALA B 15 -2.132 18.892 1.584 1.00 0.00 C ATOM 403 O ALA B 15 -1.543 19.507 2.476 1.00 0.00 O ATOM 404 CB ALA B 15 -4.586 19.534 0.980 1.00 0.00 C ATOM 0 H ALA B 15 -3.683 18.483 -1.094 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.704 20.657 0.677 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -4.705 19.809 2.028 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -5.180 20.205 0.359 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.925 18.509 0.834 1.00 0.00 H new ATOM 410 N GLY B 16 -2.049 17.553 1.496 1.00 0.00 N ATOM 411 CA GLY B 16 -0.991 16.723 2.150 1.00 0.00 C ATOM 412 C GLY B 16 0.389 16.823 1.451 1.00 0.00 C ATOM 413 O GLY B 16 0.915 17.915 1.231 1.00 0.00 O ATOM 0 H GLY B 16 -2.719 16.998 0.964 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.887 17.034 3.190 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -1.311 15.681 2.159 1.00 0.00 H new ATOM 417 N CYS B 17 0.970 15.667 1.083 1.00 0.00 N ATOM 418 CA CYS B 17 2.119 15.622 0.143 1.00 0.00 C ATOM 419 C CYS B 17 2.313 14.235 -0.563 1.00 0.00 C ATOM 420 O CYS B 17 2.473 14.148 -1.778 1.00 0.00 O ATOM 421 CB CYS B 17 3.420 16.142 0.806 1.00 0.00 C ATOM 422 SG CYS B 17 4.301 14.891 1.766 1.00 0.00 S ATOM 0 H CYS B 17 0.669 14.752 1.417 1.00 0.00 H new ATOM 0 HA CYS B 17 1.868 16.309 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS B 17 4.083 16.525 0.031 1.00 0.00 H new ATOM 0 HB3 CYS B 17 3.174 16.980 1.458 1.00 0.00 H new HETATM 427 N NH2 B 18 2.346 13.093 0.101 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -0.822 5.538 -0.585 1.00 0.00 CO HETATM 432 C PC3 A 20 -1.642 9.384 1.451 1.00 0.00 C HETATM 433 C1 PC3 A 20 -2.969 8.789 1.435 1.00 0.00 C HETATM 434 C2A PC3 A 20 -2.811 7.531 0.773 1.00 0.00 C HETATM 435 N2B PC3 A 20 -1.523 7.258 0.377 1.00 0.00 N HETATM 436 C2C PC3 A 20 -0.832 8.400 0.765 1.00 0.00 C HETATM 437 CA PC3 A 20 -3.888 6.598 0.522 1.00 0.00 C HETATM 438 C4C PC3 A 20 -3.872 5.277 -0.081 1.00 0.00 C HETATM 439 C2 PC3 A 20 -5.022 4.430 -0.195 1.00 0.00 C HETATM 440 C3 PC3 A 20 -4.536 3.256 -0.895 1.00 0.00 C HETATM 441 C4A PC3 A 20 -3.137 3.489 -1.054 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.717 4.724 -0.593 1.00 0.00 N HETATM 443 CB PC3 A 20 -2.202 2.538 -1.636 1.00 0.00 C HETATM 444 C6C PC3 A 20 -0.766 2.637 -1.741 1.00 0.00 C HETATM 445 C4 PC3 A 20 0.082 1.607 -2.237 1.00 0.00 C HETATM 446 C5 PC3 A 20 1.408 2.151 -2.120 1.00 0.00 C HETATM 447 C6A PC3 A 20 1.218 3.450 -1.621 1.00 0.00 C HETATM 448 N6B PC3 A 20 -0.091 3.774 -1.358 1.00 0.00 N HETATM 449 CC PC3 A 20 2.290 4.371 -1.402 1.00 0.00 C HETATM 450 C8C PC3 A 20 2.248 5.753 -0.972 1.00 0.00 C HETATM 451 C6 PC3 A 20 3.381 6.616 -0.945 1.00 0.00 C HETATM 452 C7 PC3 A 20 2.909 7.800 -0.257 1.00 0.00 C HETATM 453 C8A PC3 A 20 1.506 7.576 -0.090 1.00 0.00 C HETATM 454 N8B PC3 A 20 1.079 6.342 -0.549 1.00 0.00 N HETATM 455 CD PC3 A 20 0.584 8.532 0.491 1.00 0.00 C HETATM 456 C8 PC3 A 20 -5.339 2.004 -1.252 1.00 0.00 C HETATM 457 C9 PC3 A 20 -4.223 9.369 2.095 1.00 0.00 C HETATM 458 C10 PC3 A 20 3.716 9.062 0.046 1.00 0.00 C HETATM 459 C11 PC3 A 20 2.741 1.564 -2.533 1.00 0.00 C HETATM 460 C12 PC3 A 20 -6.384 4.602 0.517 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -6.410 4.177 2.020 1.00 0.00 C HETATM 462 C14 PC3 A 20 -1.279 10.649 2.269 1.00 0.00 C HETATM 463 C15 PC3 A 20 0.039 10.743 3.082 1.00 0.00 C HETATM 464 C16 PC3 A 20 4.708 6.416 -1.714 1.00 0.00 C HETATM 465 C17 PC3 A 20 4.595 6.599 -3.262 1.00 0.00 C HETATM 466 C18 PC3 A 20 -0.323 0.320 -2.933 1.00 0.00 C HETATM 467 C19 PC3 A 20 -0.259 0.602 -4.449 1.00 0.00 C HETATM 468 C21 PC3 A 20 0.407 9.616 4.041 1.00 0.00 C HETATM 469 O1 PC3 A 20 0.738 9.897 5.206 1.00 0.00 O HETATM 470 O2 PC3 A 20 0.495 8.449 3.576 1.00 0.00 O HETATM 471 C22 PC3 A 20 -5.375 4.830 2.944 1.00 0.00 C HETATM 472 O3 PC3 A 20 -5.653 5.884 3.538 1.00 0.00 O HETATM 473 O22 PC3 A 20 -4.216 4.351 2.923 1.00 0.00 O HETATM 474 C23 PC3 A 20 -0.946 1.899 -4.848 1.00 0.00 C HETATM 475 O23 PC3 A 20 -1.436 2.009 -5.985 1.00 0.00 O HETATM 476 O4 PC3 A 20 -1.068 2.812 -3.977 1.00 0.00 O HETATM 477 C24 PC3 A 20 3.603 5.689 -3.998 1.00 0.00 C HETATM 478 O5 PC3 A 20 2.400 6.047 -4.007 1.00 0.00 O HETATM 479 O6 PC3 A 20 3.969 4.570 -4.393 1.00 0.00 O HETATM 0 HO22 PC3 A 20 -3.641 4.860 3.531 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -7.402 4.393 2.416 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -6.275 3.097 2.069 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -0.722 -0.226 -4.986 1.00 0.00 H new HETATM 0 H191 PC3 A 20 0.785 0.641 -4.761 1.00 0.00 H new HETATM 0 H182 PC3 A 20 0.348 -0.495 -2.662 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -1.328 0.018 -2.637 1.00 0.00 H new HETATM 0 H172 PC3 A 20 4.318 7.634 -3.462 1.00 0.00 H new HETATM 0 H171 PC3 A 20 5.583 6.444 -3.695 1.00 0.00 H new HETATM 0 H162 PC3 A 20 5.445 7.121 -1.331 1.00 0.00 H new HETATM 0 H161 PC3 A 20 5.086 5.415 -1.506 1.00 0.00 H new HETATM 0 H152 PC3 A 20 0.857 10.846 2.369 1.00 0.00 H new HETATM 0 H151 PC3 A 20 0.002 11.666 3.660 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -1.281 11.487 1.572 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -2.096 10.816 2.971 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -6.682 5.648 0.447 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -7.133 4.020 -0.021 1.00 0.00 H new HETATM 0 H113 PC3 A 20 2.906 0.626 -2.002 1.00 0.00 H new HETATM 0 H112 PC3 A 20 2.739 1.377 -3.607 1.00 0.00 H new HETATM 0 H111 PC3 A 20 3.539 2.265 -2.288 1.00 0.00 H new HETATM 0 H103 PC3 A 20 4.574 8.805 0.667 1.00 0.00 H new HETATM 0 H102 PC3 A 20 4.063 9.505 -0.888 1.00 0.00 H new HETATM 0 H101 PC3 A 20 3.087 9.778 0.575 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 -0.398 8.049 3.525 1.00 0.00 H new HETATM 0 HD PC3 A 20 1.021 9.493 0.762 1.00 0.00 H new HETATM 0 HC PC3 A 20 3.288 3.973 -1.586 1.00 0.00 H new HETATM 0 HB PC3 A 20 -2.645 1.631 -2.047 1.00 0.00 H new HETATM 0 HA PC3 A 20 -4.873 6.943 0.837 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -4.058 9.466 3.168 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -4.437 10.350 1.671 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -5.069 8.705 1.916 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -5.718 1.542 -0.340 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -6.176 2.279 -1.894 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -4.696 1.297 -1.777 1.00 0.00 H new