USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 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 NoAdj-H: A 20 PC3 HO2 : A 20 PC3 O2 : A 20 PC3 C21 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0.684 (180deg=0.684) USER MOD Single : A 20 PC3 O22 : rot 167:sc= 0 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.752 -5.859 1.738 1.00 0.00 C HETATM 2 O ACE A 0 -6.396 -6.009 2.769 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.936 -7.026 1.194 1.00 0.00 C HETATM 0 H1 ACE A 0 -5.287 -7.281 0.194 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.884 -6.744 1.148 1.00 0.00 H new HETATM 0 H3 ACE A 0 -5.053 -7.889 1.850 1.00 0.00 H new ATOM 7 N CYS A 1 -5.795 -4.664 1.157 1.00 0.00 N ATOM 8 CA CYS A 1 -5.038 -4.306 -0.100 1.00 0.00 C ATOM 9 C CYS A 1 -3.572 -3.750 0.064 1.00 0.00 C ATOM 10 O CYS A 1 -2.868 -3.697 -0.951 1.00 0.00 O ATOM 11 CB CYS A 1 -5.948 -3.282 -0.824 1.00 0.00 C ATOM 12 SG CYS A 1 -5.209 -2.781 -2.396 1.00 0.00 S ATOM 0 H CYS A 1 -6.351 -3.892 1.525 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.850 -5.225 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.930 -3.720 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.098 -2.408 -0.191 1.00 0.00 H new ATOM 17 N GLY A 2 -3.055 -3.402 1.262 1.00 0.00 N ATOM 18 CA GLY A 2 -1.781 -2.653 1.362 1.00 0.00 C ATOM 19 C GLY A 2 -1.146 -2.537 2.761 1.00 0.00 C ATOM 20 O GLY A 2 -1.133 -1.451 3.336 1.00 0.00 O ATOM 0 H GLY A 2 -3.489 -3.622 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.057 -3.127 0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.950 -1.645 0.982 1.00 0.00 H new ATOM 24 N ALA A 3 -0.551 -3.615 3.294 1.00 0.00 N ATOM 25 CA ALA A 3 0.297 -3.539 4.523 1.00 0.00 C ATOM 26 C ALA A 3 1.745 -2.974 4.302 1.00 0.00 C ATOM 27 O ALA A 3 2.263 -2.241 5.147 1.00 0.00 O ATOM 28 CB ALA A 3 0.279 -4.936 5.125 1.00 0.00 C ATOM 0 H ALA A 3 -0.633 -4.554 2.904 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.119 -2.801 5.210 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.884 -4.949 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.746 -5.214 5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.687 -5.647 4.407 1.00 0.00 H new ATOM 34 N GLU A 4 2.414 -3.319 3.191 1.00 0.00 N ATOM 35 CA GLU A 4 3.638 -2.607 2.719 1.00 0.00 C ATOM 36 C GLU A 4 3.361 -1.082 2.402 1.00 0.00 C ATOM 37 O GLU A 4 4.107 -0.195 2.829 1.00 0.00 O ATOM 38 CB GLU A 4 4.131 -3.351 1.478 1.00 0.00 C ATOM 39 CG GLU A 4 4.732 -4.765 1.701 1.00 0.00 C ATOM 40 CD GLU A 4 4.880 -5.563 0.427 1.00 0.00 C ATOM 41 OE1 GLU A 4 3.876 -6.159 -0.014 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.998 -5.620 -0.122 1.00 0.00 O ATOM 0 H GLU A 4 2.133 -4.093 2.589 1.00 0.00 H new ATOM 0 HA GLU A 4 4.395 -2.607 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.296 -3.443 0.783 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.886 -2.734 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.709 -4.666 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.097 -5.316 2.394 1.00 0.00 H new ATOM 49 N ALA A 5 2.245 -0.791 1.692 1.00 0.00 N ATOM 50 CA ALA A 5 1.686 0.586 1.557 1.00 0.00 C ATOM 51 C ALA A 5 1.427 1.284 2.928 1.00 0.00 C ATOM 52 O ALA A 5 1.842 2.428 3.064 1.00 0.00 O ATOM 53 CB ALA A 5 0.347 0.435 0.825 1.00 0.00 C ATOM 0 H ALA A 5 1.704 -1.499 1.196 1.00 0.00 H new ATOM 0 HA ALA A 5 2.406 1.207 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.110 1.416 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.516 -0.017 -0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.317 -0.202 1.409 1.00 0.00 H new ATOM 59 N ALA A 6 0.763 0.645 3.913 1.00 0.00 N ATOM 60 CA ALA A 6 0.686 1.145 5.310 1.00 0.00 C ATOM 61 C ALA A 6 2.056 1.379 6.034 1.00 0.00 C ATOM 62 O ALA A 6 2.191 2.404 6.709 1.00 0.00 O ATOM 63 CB ALA A 6 -0.057 0.056 6.062 1.00 0.00 C ATOM 0 H ALA A 6 0.264 -0.232 3.767 1.00 0.00 H new ATOM 0 HA ALA A 6 0.212 2.127 5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.160 0.342 7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.046 -0.079 5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.501 -0.878 5.995 1.00 0.00 H new ATOM 69 N LYS A 7 3.060 0.470 5.894 1.00 0.00 N ATOM 70 CA LYS A 7 4.450 0.759 6.362 1.00 0.00 C ATOM 71 C LYS A 7 5.103 2.023 5.700 1.00 0.00 C ATOM 72 O LYS A 7 5.741 2.809 6.403 1.00 0.00 O ATOM 73 CB LYS A 7 5.302 -0.532 6.231 1.00 0.00 C ATOM 74 CG LYS A 7 6.718 -0.481 6.866 1.00 0.00 C ATOM 75 CD LYS A 7 6.717 -0.252 8.400 1.00 0.00 C ATOM 76 CE LYS A 7 8.094 0.035 9.021 1.00 0.00 C ATOM 77 NZ LYS A 7 8.901 -1.217 9.130 1.00 0.00 N ATOM 0 H LYS A 7 2.940 -0.450 5.471 1.00 0.00 H new ATOM 0 HA LYS A 7 4.405 1.041 7.414 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.751 -1.355 6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.409 -0.767 5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.235 -1.416 6.649 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.289 0.317 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.053 0.583 8.626 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.296 -1.134 8.882 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.627 0.764 8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.967 0.478 10.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.826 -0.998 9.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.400 -1.902 9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.040 -1.624 8.183 1.00 0.00 H new ATOM 91 N ALA A 8 4.946 2.219 4.382 1.00 0.00 N ATOM 92 CA ALA A 8 5.254 3.504 3.709 1.00 0.00 C ATOM 93 C ALA A 8 4.410 4.728 4.211 1.00 0.00 C ATOM 94 O ALA A 8 4.977 5.794 4.419 1.00 0.00 O ATOM 95 CB ALA A 8 4.964 3.305 2.235 1.00 0.00 C ATOM 0 H ALA A 8 4.603 1.497 3.748 1.00 0.00 H new ATOM 0 HA ALA A 8 6.294 3.746 3.930 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.176 4.228 1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.592 2.504 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.915 3.041 2.103 1.00 0.00 H new ATOM 101 N HIS A 9 3.075 4.586 4.395 1.00 0.00 N ATOM 102 CA HIS A 9 2.215 5.607 5.064 1.00 0.00 C ATOM 103 C HIS A 9 2.730 6.039 6.489 1.00 0.00 C ATOM 104 O HIS A 9 3.057 7.219 6.628 1.00 0.00 O ATOM 105 CB HIS A 9 0.760 5.059 4.949 1.00 0.00 C ATOM 106 CG HIS A 9 0.090 4.739 3.587 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.842 3.694 3.461 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.344 5.297 2.346 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.194 3.748 2.101 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.526 4.747 1.475 1.00 0.00 N ATOM 0 H HIS A 9 2.559 3.762 4.086 1.00 0.00 H new ATOM 0 HA HIS A 9 2.254 6.580 4.575 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.727 4.141 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.115 5.781 5.450 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.180 3.054 4.180 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.098 6.035 2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.899 3.085 1.622 1.00 0.00 H new ATOM 118 N ALA A 10 2.899 5.138 7.487 1.00 0.00 N ATOM 119 CA ALA A 10 3.660 5.431 8.728 1.00 0.00 C ATOM 120 C ALA A 10 5.100 6.033 8.553 1.00 0.00 C ATOM 121 O ALA A 10 5.409 7.056 9.166 1.00 0.00 O ATOM 122 CB ALA A 10 3.710 4.053 9.428 1.00 0.00 C ATOM 0 H ALA A 10 2.515 4.194 7.456 1.00 0.00 H new ATOM 0 HA ALA A 10 3.167 6.227 9.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.254 4.142 10.368 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.695 3.709 9.627 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.216 3.335 8.783 1.00 0.00 H new ATOM 128 N LYS A 11 5.957 5.431 7.699 1.00 0.00 N ATOM 129 CA LYS A 11 7.324 5.992 7.415 1.00 0.00 C ATOM 130 C LYS A 11 7.361 7.462 6.863 1.00 0.00 C ATOM 131 O LYS A 11 8.194 8.277 7.282 1.00 0.00 O ATOM 132 CB LYS A 11 8.095 4.991 6.510 1.00 0.00 C ATOM 133 CG LYS A 11 9.594 5.275 6.195 1.00 0.00 C ATOM 134 CD LYS A 11 10.596 5.027 7.348 1.00 0.00 C ATOM 135 CE LYS A 11 10.756 6.161 8.378 1.00 0.00 C ATOM 136 NZ LYS A 11 11.601 7.315 7.967 1.00 0.00 N ATOM 0 H LYS A 11 5.744 4.570 7.195 1.00 0.00 H new ATOM 0 HA LYS A 11 7.826 6.097 8.377 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.035 4.008 6.977 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.564 4.926 5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.888 4.657 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.686 6.314 5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.289 4.126 7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.574 4.822 6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.764 6.537 8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.177 5.737 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.635 8.012 8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.564 6.983 7.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.195 7.757 7.118 1.00 0.00 H new ATOM 150 N ALA A 12 6.460 7.753 5.914 1.00 0.00 N ATOM 151 CA ALA A 12 6.154 9.120 5.458 1.00 0.00 C ATOM 152 C ALA A 12 5.548 9.977 6.623 1.00 0.00 C ATOM 153 O ALA A 12 6.276 10.774 7.181 1.00 0.00 O ATOM 154 CB ALA A 12 5.287 8.956 4.198 1.00 0.00 C ATOM 0 H ALA A 12 5.915 7.037 5.434 1.00 0.00 H new ATOM 0 HA ALA A 12 7.035 9.699 5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.024 9.939 3.807 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.844 8.402 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.378 8.410 4.450 1.00 0.00 H new ATOM 160 N ALA A 13 4.310 9.807 7.083 1.00 0.00 N ATOM 161 CA ALA A 13 3.755 10.436 8.339 1.00 0.00 C ATOM 162 C ALA A 13 4.693 10.725 9.588 1.00 0.00 C ATOM 163 O ALA A 13 4.469 11.665 10.352 1.00 0.00 O ATOM 164 CB ALA A 13 2.546 9.547 8.657 1.00 0.00 C ATOM 0 H ALA A 13 3.628 9.220 6.602 1.00 0.00 H new ATOM 0 HA ALA A 13 3.537 11.483 8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.055 9.910 9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.843 9.578 7.825 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.880 8.521 8.812 1.00 0.00 H new ATOM 170 N GLU A 14 5.721 9.886 9.749 1.00 0.00 N ATOM 171 CA GLU A 14 6.896 10.114 10.644 1.00 0.00 C ATOM 172 C GLU A 14 7.895 11.196 10.045 1.00 0.00 C ATOM 173 O GLU A 14 7.988 12.301 10.586 1.00 0.00 O ATOM 174 CB GLU A 14 7.536 8.706 10.872 1.00 0.00 C ATOM 175 CG GLU A 14 8.852 8.632 11.711 1.00 0.00 C ATOM 176 CD GLU A 14 9.918 7.710 11.145 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.771 6.473 11.239 1.00 0.00 O ATOM 178 OE2 GLU A 14 10.879 8.211 10.518 1.00 0.00 O ATOM 0 H GLU A 14 5.775 8.997 9.251 1.00 0.00 H new ATOM 0 HA GLU A 14 6.605 10.544 11.602 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.792 8.075 11.359 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.737 8.267 9.895 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.268 9.636 11.797 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.605 8.302 12.720 1.00 0.00 H new ATOM 185 N ALA A 15 8.645 10.893 8.957 1.00 0.00 N ATOM 186 CA ALA A 15 9.563 11.873 8.280 1.00 0.00 C ATOM 187 C ALA A 15 9.009 12.648 7.014 1.00 0.00 C ATOM 188 O ALA A 15 9.230 13.853 6.878 1.00 0.00 O ATOM 189 CB ALA A 15 10.855 11.082 7.996 1.00 0.00 C ATOM 0 H ALA A 15 8.639 9.972 8.518 1.00 0.00 H new ATOM 0 HA ALA A 15 9.716 12.720 8.948 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.577 11.731 7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.275 10.722 8.935 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.628 10.233 7.351 1.00 0.00 H new ATOM 195 N GLY A 16 8.384 11.942 6.056 1.00 0.00 N ATOM 196 CA GLY A 16 7.575 12.537 4.949 1.00 0.00 C ATOM 197 C GLY A 16 6.172 13.050 5.362 1.00 0.00 C ATOM 198 O GLY A 16 6.028 13.863 6.277 1.00 0.00 O ATOM 0 H GLY A 16 8.420 10.923 6.018 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.135 13.366 4.516 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.455 11.789 4.165 1.00 0.00 H new ATOM 202 N CYS A 17 5.131 12.549 4.677 1.00 0.00 N ATOM 203 CA CYS A 17 3.731 12.712 5.121 1.00 0.00 C ATOM 204 C CYS A 17 2.883 11.697 4.334 1.00 0.00 C ATOM 205 O CYS A 17 2.220 10.793 4.854 1.00 0.00 O ATOM 206 CB CYS A 17 3.265 14.183 4.937 1.00 0.00 C ATOM 207 SG CYS A 17 1.543 14.379 4.426 1.00 0.00 S ATOM 0 H CYS A 17 5.231 12.024 3.808 1.00 0.00 H new ATOM 0 HA CYS A 17 3.620 12.510 6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.412 14.715 5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.905 14.661 4.196 1.00 0.00 H new HETATM 212 N NH2 A 18 2.946 11.886 3.033 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -10.121 0.506 -5.793 1.00 0.00 C HETATM 217 O ACE B 0 -9.876 1.708 -5.795 1.00 0.00 O HETATM 218 CH3 ACE B 0 -11.410 -0.018 -6.385 1.00 0.00 C HETATM 0 H1 ACE B 0 -11.183 -0.706 -7.199 1.00 0.00 H new HETATM 0 H2 ACE B 0 -11.978 -0.541 -5.615 1.00 0.00 H new HETATM 0 H3 ACE B 0 -12.000 0.815 -6.767 1.00 0.00 H new ATOM 222 N CYS B 1 -9.282 -0.429 -5.351 1.00 0.00 N ATOM 223 CA CYS B 1 -7.967 -0.080 -4.684 1.00 0.00 C ATOM 224 C CYS B 1 -6.865 0.624 -5.580 1.00 0.00 C ATOM 225 O CYS B 1 -5.951 1.233 -5.023 1.00 0.00 O ATOM 226 CB CYS B 1 -7.456 -1.380 -4.005 1.00 0.00 C ATOM 227 SG CYS B 1 -5.990 -1.044 -3.011 1.00 0.00 S ATOM 0 H CYS B 1 -9.459 -1.431 -5.427 1.00 0.00 H new ATOM 0 HA CYS B 1 -8.166 0.712 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -8.240 -1.800 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -7.223 -2.126 -4.765 1.00 0.00 H new ATOM 232 N GLY B 2 -6.926 0.577 -6.935 1.00 0.00 N ATOM 233 CA GLY B 2 -6.049 1.418 -7.805 1.00 0.00 C ATOM 234 C GLY B 2 -6.509 2.879 -8.049 1.00 0.00 C ATOM 235 O GLY B 2 -5.691 3.791 -7.955 1.00 0.00 O ATOM 0 H GLY B 2 -7.566 -0.027 -7.450 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -5.053 1.444 -7.362 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -5.955 0.924 -8.772 1.00 0.00 H new ATOM 239 N ALA B 3 -7.785 3.118 -8.386 1.00 0.00 N ATOM 240 CA ALA B 3 -8.344 4.491 -8.517 1.00 0.00 C ATOM 241 C ALA B 3 -8.637 5.284 -7.200 1.00 0.00 C ATOM 242 O ALA B 3 -8.403 6.496 -7.184 1.00 0.00 O ATOM 243 CB ALA B 3 -9.593 4.330 -9.378 1.00 0.00 C ATOM 0 H ALA B 3 -8.461 2.379 -8.576 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.577 5.125 -8.961 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.064 5.302 -9.521 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.316 3.915 -10.347 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.293 3.657 -8.882 1.00 0.00 H new ATOM 249 N GLU B 4 -9.132 4.654 -6.113 1.00 0.00 N ATOM 250 CA GLU B 4 -9.188 5.311 -4.765 1.00 0.00 C ATOM 251 C GLU B 4 -7.775 5.690 -4.188 1.00 0.00 C ATOM 252 O GLU B 4 -7.570 6.801 -3.681 1.00 0.00 O ATOM 253 CB GLU B 4 -10.123 4.500 -3.829 1.00 0.00 C ATOM 254 CG GLU B 4 -10.910 5.358 -2.793 1.00 0.00 C ATOM 255 CD GLU B 4 -11.903 6.393 -3.319 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.426 6.268 -4.449 1.00 0.00 O ATOM 257 OE2 GLU B 4 -12.129 7.387 -2.604 1.00 0.00 O ATOM 0 H GLU B 4 -9.498 3.702 -6.129 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.644 6.296 -4.863 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.837 3.948 -4.440 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.526 3.763 -3.292 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.455 4.676 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -10.182 5.880 -2.172 1.00 0.00 H new ATOM 264 N ALA B 5 -6.768 4.802 -4.343 1.00 0.00 N ATOM 265 CA ALA B 5 -5.336 5.188 -4.156 1.00 0.00 C ATOM 266 C ALA B 5 -4.912 6.364 -5.083 1.00 0.00 C ATOM 267 O ALA B 5 -4.307 7.307 -4.579 1.00 0.00 O ATOM 268 CB ALA B 5 -4.447 4.017 -4.591 1.00 0.00 C ATOM 0 H ALA B 5 -6.909 3.823 -4.594 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.226 5.466 -3.108 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.399 4.287 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.675 3.141 -3.983 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.633 3.789 -5.640 1.00 0.00 H new ATOM 274 N ALA B 6 -5.205 6.321 -6.403 1.00 0.00 N ATOM 275 CA ALA B 6 -4.790 7.385 -7.322 1.00 0.00 C ATOM 276 C ALA B 6 -5.333 8.823 -6.944 1.00 0.00 C ATOM 277 O ALA B 6 -4.570 9.786 -6.872 1.00 0.00 O ATOM 278 CB ALA B 6 -5.308 6.995 -8.694 1.00 0.00 C ATOM 0 H ALA B 6 -5.724 5.563 -6.845 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.704 7.468 -7.279 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.025 7.757 -9.420 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.877 6.037 -8.987 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.394 6.910 -8.662 1.00 0.00 H new ATOM 284 N LYS B 7 -6.653 8.907 -6.654 1.00 0.00 N ATOM 285 CA LYS B 7 -7.333 10.088 -6.044 1.00 0.00 C ATOM 286 C LYS B 7 -6.686 10.590 -4.707 1.00 0.00 C ATOM 287 O LYS B 7 -6.430 11.785 -4.590 1.00 0.00 O ATOM 288 CB LYS B 7 -8.821 9.673 -5.850 1.00 0.00 C ATOM 289 CG LYS B 7 -9.814 10.830 -5.558 1.00 0.00 C ATOM 290 CD LYS B 7 -11.049 10.427 -4.715 1.00 0.00 C ATOM 291 CE LYS B 7 -11.860 9.187 -5.140 1.00 0.00 C ATOM 292 NZ LYS B 7 -12.564 9.349 -6.435 1.00 0.00 N ATOM 0 H LYS B 7 -7.297 8.138 -6.841 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.231 10.947 -6.707 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -9.153 9.153 -6.748 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.875 8.958 -5.029 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.280 11.626 -5.038 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.158 11.243 -6.506 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -10.713 10.267 -3.691 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -11.730 11.278 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -11.189 8.330 -5.206 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.592 8.960 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.088 8.478 -6.657 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.229 10.146 -6.371 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.870 9.536 -7.186 1.00 0.00 H new ATOM 306 N ALA B 8 -6.399 9.717 -3.717 1.00 0.00 N ATOM 307 CA ALA B 8 -5.546 10.080 -2.550 1.00 0.00 C ATOM 308 C ALA B 8 -4.097 10.604 -2.871 1.00 0.00 C ATOM 309 O ALA B 8 -3.541 11.437 -2.152 1.00 0.00 O ATOM 310 CB ALA B 8 -5.336 8.794 -1.771 1.00 0.00 C ATOM 0 H ALA B 8 -6.742 8.757 -3.697 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.067 10.892 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.715 8.995 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.301 8.403 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.842 8.060 -2.407 1.00 0.00 H new ATOM 316 N HIS B 9 -3.453 10.006 -3.890 1.00 0.00 N ATOM 317 CA HIS B 9 -2.070 10.352 -4.330 1.00 0.00 C ATOM 318 C HIS B 9 -2.020 11.787 -4.970 1.00 0.00 C ATOM 319 O HIS B 9 -1.229 12.627 -4.526 1.00 0.00 O ATOM 320 CB HIS B 9 -1.614 9.100 -5.132 1.00 0.00 C ATOM 321 CG HIS B 9 -1.397 7.787 -4.335 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.256 6.552 -4.972 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.450 7.623 -2.954 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.120 5.672 -3.878 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.184 6.330 -2.688 1.00 0.00 N ATOM 0 H HIS B 9 -3.874 9.260 -4.443 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.323 10.506 -3.551 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.356 8.906 -5.906 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.681 9.345 -5.639 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.252 6.341 -5.970 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.665 8.393 -2.228 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.982 4.605 -3.973 1.00 0.00 H new ATOM 333 N ALA B 10 -2.921 12.067 -5.929 1.00 0.00 N ATOM 334 CA ALA B 10 -3.242 13.437 -6.392 1.00 0.00 C ATOM 335 C ALA B 10 -3.689 14.418 -5.249 1.00 0.00 C ATOM 336 O ALA B 10 -3.110 15.493 -5.138 1.00 0.00 O ATOM 337 CB ALA B 10 -4.376 13.207 -7.417 1.00 0.00 C ATOM 0 H ALA B 10 -3.454 11.344 -6.412 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.362 13.930 -6.806 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.695 14.165 -7.828 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -4.014 12.569 -8.223 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.220 12.725 -6.924 1.00 0.00 H new ATOM 343 N LYS B 11 -4.629 14.023 -4.359 1.00 0.00 N ATOM 344 CA LYS B 11 -5.011 14.833 -3.149 1.00 0.00 C ATOM 345 C LYS B 11 -3.815 15.389 -2.292 1.00 0.00 C ATOM 346 O LYS B 11 -3.733 16.583 -1.975 1.00 0.00 O ATOM 347 CB LYS B 11 -6.034 14.003 -2.317 1.00 0.00 C ATOM 348 CG LYS B 11 -6.495 14.596 -0.960 1.00 0.00 C ATOM 349 CD LYS B 11 -7.134 16.002 -1.078 1.00 0.00 C ATOM 350 CE LYS B 11 -6.992 16.906 0.150 1.00 0.00 C ATOM 351 NZ LYS B 11 -7.818 16.381 1.274 1.00 0.00 N ATOM 0 H LYS B 11 -5.146 13.148 -4.445 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.471 15.756 -3.503 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.919 13.843 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.597 13.023 -2.126 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.215 13.917 -0.503 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -5.638 14.651 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.690 16.511 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.195 15.881 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -5.946 16.960 0.452 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -7.305 17.920 -0.098 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -7.714 17.002 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -8.817 16.352 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -7.501 15.422 1.519 1.00 0.00 H new ATOM 365 N ALA B 12 -2.882 14.487 -1.951 1.00 0.00 N ATOM 366 CA ALA B 12 -1.574 14.856 -1.381 1.00 0.00 C ATOM 367 C ALA B 12 -0.773 15.847 -2.301 1.00 0.00 C ATOM 368 O ALA B 12 -0.744 17.040 -1.993 1.00 0.00 O ATOM 369 CB ALA B 12 -0.874 13.522 -1.046 1.00 0.00 C ATOM 0 H ALA B 12 -3.011 13.481 -2.062 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.666 15.442 -0.467 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.107 13.724 -0.617 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.476 12.965 -0.328 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.758 12.933 -1.956 1.00 0.00 H new ATOM 375 N ALA B 13 -0.224 15.433 -3.457 1.00 0.00 N ATOM 376 CA ALA B 13 0.328 16.358 -4.499 1.00 0.00 C ATOM 377 C ALA B 13 -0.486 17.643 -4.947 1.00 0.00 C ATOM 378 O ALA B 13 0.060 18.506 -5.637 1.00 0.00 O ATOM 379 CB ALA B 13 0.573 15.413 -5.693 1.00 0.00 C ATOM 0 H ALA B 13 -0.144 14.448 -3.708 1.00 0.00 H new ATOM 0 HA ALA B 13 1.193 16.860 -4.066 1.00 0.00 H new ATOM 0 HB1 ALA B 13 0.982 15.981 -6.529 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.279 14.635 -5.403 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.369 14.954 -5.993 1.00 0.00 H new ATOM 385 N GLU B 14 -1.750 17.765 -4.516 1.00 0.00 N ATOM 386 CA GLU B 14 -2.597 18.995 -4.653 1.00 0.00 C ATOM 387 C GLU B 14 -2.279 19.976 -3.484 1.00 0.00 C ATOM 388 O GLU B 14 -1.700 21.044 -3.702 1.00 0.00 O ATOM 389 CB GLU B 14 -4.077 18.515 -4.804 1.00 0.00 C ATOM 390 CG GLU B 14 -5.263 19.449 -4.392 1.00 0.00 C ATOM 391 CD GLU B 14 -6.188 18.901 -3.304 1.00 0.00 C ATOM 392 OE1 GLU B 14 -7.143 18.172 -3.647 1.00 0.00 O ATOM 393 OE2 GLU B 14 -5.971 19.169 -2.102 1.00 0.00 O ATOM 0 H GLU B 14 -2.239 17.001 -4.049 1.00 0.00 H new ATOM 0 HA GLU B 14 -2.385 19.589 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -4.224 18.252 -5.852 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.177 17.595 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.852 20.399 -4.050 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -5.860 19.661 -5.279 1.00 0.00 H new ATOM 400 N ALA B 15 -2.591 19.585 -2.240 1.00 0.00 N ATOM 401 CA ALA B 15 -2.109 20.303 -1.031 1.00 0.00 C ATOM 402 C ALA B 15 -0.752 19.697 -0.518 1.00 0.00 C ATOM 403 O ALA B 15 -0.595 19.409 0.670 1.00 0.00 O ATOM 404 CB ALA B 15 -3.251 20.062 -0.050 1.00 0.00 C ATOM 0 H ALA B 15 -3.176 18.775 -2.035 1.00 0.00 H new ATOM 0 HA ALA B 15 -1.893 21.359 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.023 20.545 0.900 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.173 20.477 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -3.375 18.991 0.108 1.00 0.00 H new ATOM 410 N GLY B 16 0.253 19.663 -1.417 1.00 0.00 N ATOM 411 CA GLY B 16 1.523 18.842 -1.315 1.00 0.00 C ATOM 412 C GLY B 16 1.879 18.131 0.015 1.00 0.00 C ATOM 413 O GLY B 16 2.697 18.477 0.867 1.00 0.00 O ATOM 0 H GLY B 16 0.222 20.219 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY B 16 1.478 18.077 -2.090 1.00 0.00 H new ATOM 0 HA3 GLY B 16 2.356 19.500 -1.564 1.00 0.00 H new ATOM 417 N CYS B 17 1.075 17.076 0.036 1.00 0.00 N ATOM 418 CA CYS B 17 0.757 16.152 1.149 1.00 0.00 C ATOM 419 C CYS B 17 0.151 16.806 2.441 1.00 0.00 C ATOM 420 O CYS B 17 -0.988 16.541 2.817 1.00 0.00 O ATOM 421 CB CYS B 17 1.923 15.181 1.416 1.00 0.00 C ATOM 422 SG CYS B 17 1.382 13.843 2.499 1.00 0.00 S ATOM 0 H CYS B 17 0.570 16.807 -0.808 1.00 0.00 H new ATOM 0 HA CYS B 17 -0.088 15.560 0.796 1.00 0.00 H new ATOM 0 HB2 CYS B 17 2.288 14.772 0.474 1.00 0.00 H new ATOM 0 HB3 CYS B 17 2.754 15.716 1.874 1.00 0.00 H new HETATM 427 N NH2 B 18 0.837 17.667 3.167 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -0.848 5.480 -0.612 1.00 0.00 CO HETATM 432 C PC3 A 20 -4.952 3.973 -0.355 1.00 0.00 C HETATM 433 C1 PC3 A 20 -5.112 5.306 0.227 1.00 0.00 C HETATM 434 C2A PC3 A 20 -3.812 5.906 0.190 1.00 0.00 C HETATM 435 N2B PC3 A 20 -2.848 5.084 -0.354 1.00 0.00 N HETATM 436 C2C PC3 A 20 -3.551 3.933 -0.694 1.00 0.00 C HETATM 437 CA PC3 A 20 -3.499 7.256 0.668 1.00 0.00 C HETATM 438 C4C PC3 A 20 -2.249 8.004 0.645 1.00 0.00 C HETATM 439 C2 PC3 A 20 -2.054 9.384 1.063 1.00 0.00 C HETATM 440 C3 PC3 A 20 -0.616 9.580 0.952 1.00 0.00 C HETATM 441 C4A PC3 A 20 -0.128 8.375 0.394 1.00 0.00 C HETATM 442 N4B PC3 A 20 -1.088 7.400 0.189 1.00 0.00 N HETATM 443 CB PC3 A 20 1.261 8.168 0.055 1.00 0.00 C HETATM 444 C6C PC3 A 20 1.892 7.001 -0.479 1.00 0.00 C HETATM 445 C4 PC3 A 20 3.276 6.915 -0.727 1.00 0.00 C HETATM 446 C5 PC3 A 20 3.466 5.586 -1.233 1.00 0.00 C HETATM 447 C6A PC3 A 20 2.173 5.028 -1.257 1.00 0.00 C HETATM 448 N6B PC3 A 20 1.184 5.862 -0.792 1.00 0.00 N HETATM 449 CC PC3 A 20 1.895 3.708 -1.724 1.00 0.00 C HETATM 450 C8C PC3 A 20 0.618 3.057 -1.908 1.00 0.00 C HETATM 451 C6 PC3 A 20 0.443 1.808 -2.572 1.00 0.00 C HETATM 452 C7 PC3 A 20 -0.939 1.461 -2.282 1.00 0.00 C HETATM 453 C8A PC3 A 20 -1.484 2.633 -1.670 1.00 0.00 C HETATM 454 N8B PC3 A 20 -0.554 3.620 -1.442 1.00 0.00 N HETATM 455 CD PC3 A 20 -2.877 2.812 -1.321 1.00 0.00 C HETATM 456 C8 PC3 A 20 0.219 10.832 1.274 1.00 0.00 C HETATM 457 C9 PC3 A 20 -6.401 5.897 0.801 1.00 0.00 C HETATM 458 C10 PC3 A 20 -1.675 0.190 -2.704 1.00 0.00 C HETATM 459 C11 PC3 A 20 4.740 4.922 -1.704 1.00 0.00 C HETATM 460 C12 PC3 A 20 -2.975 10.597 1.370 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -4.456 10.485 1.795 1.00 0.00 C HETATM 462 C14 PC3 A 20 -6.081 2.897 -0.356 1.00 0.00 C HETATM 463 C15 PC3 A 20 -5.816 1.356 -0.324 1.00 0.00 C HETATM 464 C16 PC3 A 20 1.387 1.076 -3.565 1.00 0.00 C HETATM 465 C17 PC3 A 20 2.380 1.889 -4.470 1.00 0.00 C HETATM 466 C18 PC3 A 20 4.307 7.991 -0.467 1.00 0.00 C HETATM 467 C19 PC3 A 20 3.749 9.134 0.405 1.00 0.00 C HETATM 468 C21 PC3 A 20 -4.963 0.733 0.795 1.00 0.00 C HETATM 469 O1 PC3 A 20 -3.874 1.298 1.077 1.00 0.00 O HETATM 470 O2 PC3 A 20 -5.314 -0.338 1.318 1.00 0.00 O HETATM 471 C22 PC3 A 20 -4.671 9.961 3.199 1.00 0.00 C HETATM 472 O3 PC3 A 20 -5.184 10.694 4.061 1.00 0.00 O HETATM 473 O22 PC3 A 20 -4.339 8.771 3.408 1.00 0.00 O HETATM 474 C23 PC3 A 20 4.697 10.303 0.681 1.00 0.00 C HETATM 475 O23 PC3 A 20 5.668 10.509 -0.068 1.00 0.00 O HETATM 476 O4 PC3 A 20 4.412 11.044 1.639 1.00 0.00 O HETATM 477 C24 PC3 A 20 1.902 3.144 -5.226 1.00 0.00 C HETATM 478 O5 PC3 A 20 1.353 4.063 -4.566 1.00 0.00 O HETATM 479 O6 PC3 A 20 2.042 3.215 -6.455 1.00 0.00 O HETATM 0 HO22 PC3 A 20 -4.319 8.602 4.373 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -4.919 11.468 1.713 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -4.973 9.830 1.094 1.00 0.00 H new HETATM 0 H192 PC3 A 20 3.437 8.714 1.361 1.00 0.00 H new HETATM 0 H191 PC3 A 20 2.854 9.526 -0.078 1.00 0.00 H new HETATM 0 H182 PC3 A 20 5.173 7.550 0.026 1.00 0.00 H new HETATM 0 H181 PC3 A 20 4.653 8.397 -1.417 1.00 0.00 H new HETATM 0 H172 PC3 A 20 3.215 2.193 -3.839 1.00 0.00 H new HETATM 0 H171 PC3 A 20 2.777 1.198 -5.213 1.00 0.00 H new HETATM 0 H162 PC3 A 20 1.984 0.374 -2.983 1.00 0.00 H new HETATM 0 H161 PC3 A 20 0.758 0.484 -4.230 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -6.788 0.863 -0.300 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -5.347 1.090 -1.272 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -6.712 3.116 0.505 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -6.681 3.085 -1.246 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -2.477 11.163 2.157 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -2.964 11.219 0.475 1.00 0.00 H new HETATM 0 H113 PC3 A 20 5.156 5.484 -2.540 1.00 0.00 H new HETATM 0 H112 PC3 A 20 5.462 4.899 -0.887 1.00 0.00 H new HETATM 0 H111 PC3 A 20 4.522 3.903 -2.025 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -1.683 0.119 -3.792 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -1.167 -0.680 -2.287 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -2.700 0.223 -2.335 1.00 0.00 H new HETATM 0 HD PC3 A 20 -3.523 1.970 -1.569 1.00 0.00 H new HETATM 0 HC PC3 A 20 2.768 3.107 -1.977 1.00 0.00 H new HETATM 0 HB PC3 A 20 1.919 9.019 0.231 1.00 0.00 H new HETATM 0 HA PC3 A 20 -4.340 7.788 1.114 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -7.165 5.928 0.024 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -6.749 5.277 1.628 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -6.209 6.908 1.161 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -0.114 11.662 0.651 1.00 0.00 H new HETATM 0 H82 PC3 A 20 0.092 11.094 2.325 1.00 0.00 H new HETATM 0 H81 PC3 A 20 1.271 10.629 1.075 1.00 0.00 H new