USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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+ -165:sc= 1.11 (180deg=0.818) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 PC3 O22 : rot 177:sc= 1.37 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ -143:sc= 0.359 (180deg=-0.269!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -6.633 -3.561 1.073 1.00 0.00 C HETATM 2 O ACE A 0 -7.279 -3.194 2.047 1.00 0.00 O HETATM 3 CH3 ACE A 0 -6.530 -5.047 0.762 1.00 0.00 C HETATM 0 H1 ACE A 0 -6.944 -5.241 -0.227 1.00 0.00 H new HETATM 0 H2 ACE A 0 -5.484 -5.351 0.783 1.00 0.00 H new HETATM 0 H3 ACE A 0 -7.088 -5.614 1.507 1.00 0.00 H new ATOM 7 N CYS A 1 -6.043 -2.617 0.350 1.00 0.00 N ATOM 8 CA CYS A 1 -5.161 -2.887 -0.843 1.00 0.00 C ATOM 9 C CYS A 1 -3.613 -3.036 -0.569 1.00 0.00 C ATOM 10 O CYS A 1 -2.895 -3.409 -1.501 1.00 0.00 O ATOM 11 CB CYS A 1 -5.382 -1.667 -1.768 1.00 0.00 C ATOM 12 SG CYS A 1 -7.110 -1.375 -2.207 1.00 0.00 S ATOM 0 H CYS A 1 -6.147 -1.623 0.555 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.442 -3.858 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.988 -0.777 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.805 -1.809 -2.682 1.00 0.00 H new ATOM 17 N GLY A 2 -3.058 -2.757 0.635 1.00 0.00 N ATOM 18 CA GLY A 2 -1.596 -2.656 0.815 1.00 0.00 C ATOM 19 C GLY A 2 -1.157 -2.399 2.274 1.00 0.00 C ATOM 20 O GLY A 2 -1.156 -1.254 2.729 1.00 0.00 O ATOM 0 H GLY A 2 -3.598 -2.600 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.133 -3.578 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.218 -1.850 0.186 1.00 0.00 H new ATOM 24 N ALA A 3 -0.767 -3.441 3.024 1.00 0.00 N ATOM 25 CA ALA A 3 -0.090 -3.263 4.342 1.00 0.00 C ATOM 26 C ALA A 3 1.391 -2.752 4.260 1.00 0.00 C ATOM 27 O ALA A 3 1.826 -2.014 5.146 1.00 0.00 O ATOM 28 CB ALA A 3 -0.230 -4.584 5.084 1.00 0.00 C ATOM 0 H ALA A 3 -0.902 -4.415 2.753 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.576 -2.455 4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.251 -4.506 6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.287 -4.816 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.245 -5.377 4.507 1.00 0.00 H new ATOM 34 N GLU A 4 2.166 -3.111 3.218 1.00 0.00 N ATOM 35 CA GLU A 4 3.451 -2.414 2.916 1.00 0.00 C ATOM 36 C GLU A 4 3.259 -0.885 2.580 1.00 0.00 C ATOM 37 O GLU A 4 4.005 -0.042 3.082 1.00 0.00 O ATOM 38 CB GLU A 4 4.188 -3.147 1.795 1.00 0.00 C ATOM 39 CG GLU A 4 4.965 -4.441 2.167 1.00 0.00 C ATOM 40 CD GLU A 4 6.042 -4.313 3.235 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.065 -3.618 3.042 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.880 -4.923 4.312 1.00 0.00 O ATOM 0 H GLU A 4 1.937 -3.868 2.574 1.00 0.00 H new ATOM 0 HA GLU A 4 4.059 -2.442 3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.459 -3.403 1.026 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.894 -2.449 1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.243 -5.186 2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.430 -4.830 1.261 1.00 0.00 H new ATOM 49 N ALA A 5 2.234 -0.540 1.769 1.00 0.00 N ATOM 50 CA ALA A 5 1.766 0.869 1.607 1.00 0.00 C ATOM 51 C ALA A 5 1.400 1.542 2.968 1.00 0.00 C ATOM 52 O ALA A 5 1.850 2.653 3.176 1.00 0.00 O ATOM 53 CB ALA A 5 0.512 0.830 0.726 1.00 0.00 C ATOM 0 H ALA A 5 1.709 -1.215 1.212 1.00 0.00 H new ATOM 0 HA ALA A 5 2.572 1.455 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.137 1.843 0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.761 0.395 -0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.254 0.224 1.210 1.00 0.00 H new ATOM 59 N ALA A 6 0.615 0.930 3.877 1.00 0.00 N ATOM 60 CA ALA A 6 0.436 1.432 5.276 1.00 0.00 C ATOM 61 C ALA A 6 1.736 1.627 6.148 1.00 0.00 C ATOM 62 O ALA A 6 1.866 2.653 6.820 1.00 0.00 O ATOM 63 CB ALA A 6 -0.429 0.365 5.921 1.00 0.00 C ATOM 0 H ALA A 6 0.087 0.081 3.676 1.00 0.00 H new ATOM 0 HA ALA A 6 0.024 2.440 5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.624 0.634 6.959 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.373 0.287 5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.089 -0.594 5.886 1.00 0.00 H new ATOM 69 N LYS A 7 2.680 0.656 6.141 1.00 0.00 N ATOM 70 CA LYS A 7 4.052 0.828 6.727 1.00 0.00 C ATOM 71 C LYS A 7 4.851 2.053 6.138 1.00 0.00 C ATOM 72 O LYS A 7 5.479 2.817 6.877 1.00 0.00 O ATOM 73 CB LYS A 7 4.668 -0.581 6.462 1.00 0.00 C ATOM 74 CG LYS A 7 6.123 -0.913 6.875 1.00 0.00 C ATOM 75 CD LYS A 7 6.514 -2.240 6.180 1.00 0.00 C ATOM 76 CE LYS A 7 7.901 -2.818 6.506 1.00 0.00 C ATOM 77 NZ LYS A 7 8.092 -3.975 5.587 1.00 0.00 N ATOM 0 H LYS A 7 2.524 -0.266 5.734 1.00 0.00 H new ATOM 0 HA LYS A 7 4.066 1.100 7.782 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.024 -1.308 6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.592 -0.765 5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.798 -0.111 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.201 -1.010 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.766 -2.990 6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.456 -2.088 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.680 -2.070 6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.957 -3.134 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.886 -4.557 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.225 -4.549 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.299 -3.627 4.629 1.00 0.00 H new ATOM 91 N ALA A 8 4.818 2.220 4.809 1.00 0.00 N ATOM 92 CA ALA A 8 5.252 3.448 4.109 1.00 0.00 C ATOM 93 C ALA A 8 4.470 4.769 4.445 1.00 0.00 C ATOM 94 O ALA A 8 5.086 5.826 4.586 1.00 0.00 O ATOM 95 CB ALA A 8 5.082 3.145 2.647 1.00 0.00 C ATOM 0 H ALA A 8 4.484 1.495 4.174 1.00 0.00 H new ATOM 0 HA ALA A 8 6.271 3.664 4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.384 4.011 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.702 2.289 2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.037 2.914 2.442 1.00 0.00 H new ATOM 101 N HIS A 9 3.128 4.705 4.583 1.00 0.00 N ATOM 102 CA HIS A 9 2.288 5.809 5.108 1.00 0.00 C ATOM 103 C HIS A 9 2.736 6.267 6.541 1.00 0.00 C ATOM 104 O HIS A 9 3.129 7.429 6.638 1.00 0.00 O ATOM 105 CB HIS A 9 0.822 5.357 4.909 1.00 0.00 C ATOM 106 CG HIS A 9 0.242 5.073 3.504 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.714 4.062 3.353 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.576 5.606 2.261 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.025 4.140 1.997 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.321 5.116 1.380 1.00 0.00 N ATOM 0 H HIS A 9 2.589 3.877 4.331 1.00 0.00 H new ATOM 0 HA HIS A 9 2.409 6.747 4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.690 4.447 5.495 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.192 6.122 5.362 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.089 3.428 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.392 6.279 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.740 3.500 1.500 1.00 0.00 H new ATOM 118 N ALA A 10 2.786 5.407 7.590 1.00 0.00 N ATOM 119 CA ALA A 10 3.489 5.709 8.864 1.00 0.00 C ATOM 120 C ALA A 10 4.950 6.282 8.734 1.00 0.00 C ATOM 121 O ALA A 10 5.242 7.347 9.280 1.00 0.00 O ATOM 122 CB ALA A 10 3.455 4.337 9.587 1.00 0.00 C ATOM 0 H ALA A 10 2.342 4.489 7.577 1.00 0.00 H new ATOM 0 HA ALA A 10 3.001 6.525 9.398 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.949 4.423 10.555 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.420 4.029 9.734 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.972 3.593 8.981 1.00 0.00 H new ATOM 128 N LYS A 11 5.827 5.625 7.944 1.00 0.00 N ATOM 129 CA LYS A 11 7.190 6.160 7.600 1.00 0.00 C ATOM 130 C LYS A 11 7.235 7.648 7.084 1.00 0.00 C ATOM 131 O LYS A 11 7.966 8.477 7.642 1.00 0.00 O ATOM 132 CB LYS A 11 7.760 5.100 6.606 1.00 0.00 C ATOM 133 CG LYS A 11 9.125 5.344 5.909 1.00 0.00 C ATOM 134 CD LYS A 11 9.202 4.701 4.496 1.00 0.00 C ATOM 135 CE LYS A 11 9.092 3.159 4.401 1.00 0.00 C ATOM 136 NZ LYS A 11 10.396 2.553 4.789 1.00 0.00 N ATOM 0 H LYS A 11 5.626 4.717 7.524 1.00 0.00 H new ATOM 0 HA LYS A 11 7.810 6.269 8.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.836 4.157 7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.016 4.958 5.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.299 6.417 5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.923 4.940 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.407 5.132 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.148 4.999 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.299 2.797 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.827 2.863 3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.329 1.517 4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.141 2.891 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.630 2.827 5.764 1.00 0.00 H new ATOM 150 N ALA A 12 6.454 7.961 6.034 1.00 0.00 N ATOM 151 CA ALA A 12 6.192 9.345 5.582 1.00 0.00 C ATOM 152 C ALA A 12 5.491 10.210 6.686 1.00 0.00 C ATOM 153 O ALA A 12 6.190 10.928 7.368 1.00 0.00 O ATOM 154 CB ALA A 12 5.451 9.232 4.234 1.00 0.00 C ATOM 0 H ALA A 12 5.981 7.256 5.468 1.00 0.00 H new ATOM 0 HA ALA A 12 7.112 9.905 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.232 10.230 3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.078 8.700 3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.519 8.686 4.376 1.00 0.00 H new ATOM 160 N ALA A 13 4.190 10.136 6.939 1.00 0.00 N ATOM 161 CA ALA A 13 3.487 10.748 8.125 1.00 0.00 C ATOM 162 C ALA A 13 4.257 11.110 9.466 1.00 0.00 C ATOM 163 O ALA A 13 3.985 12.146 10.075 1.00 0.00 O ATOM 164 CB ALA A 13 2.316 9.784 8.374 1.00 0.00 C ATOM 0 H ALA A 13 3.549 9.638 6.321 1.00 0.00 H new ATOM 0 HA ALA A 13 3.246 11.773 7.845 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.730 10.135 9.224 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.682 9.745 7.488 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.704 8.788 8.587 1.00 0.00 H new ATOM 170 N GLU A 14 5.196 10.244 9.871 1.00 0.00 N ATOM 171 CA GLU A 14 6.197 10.500 10.952 1.00 0.00 C ATOM 172 C GLU A 14 7.439 11.361 10.462 1.00 0.00 C ATOM 173 O GLU A 14 7.564 12.523 10.859 1.00 0.00 O ATOM 174 CB GLU A 14 6.579 9.099 11.526 1.00 0.00 C ATOM 175 CG GLU A 14 7.382 9.089 12.858 1.00 0.00 C ATOM 176 CD GLU A 14 6.559 9.085 14.136 1.00 0.00 C ATOM 177 OE1 GLU A 14 6.031 8.013 14.498 1.00 0.00 O ATOM 178 OE2 GLU A 14 6.478 10.135 14.803 1.00 0.00 O ATOM 0 H GLU A 14 5.295 9.318 9.454 1.00 0.00 H new ATOM 0 HA GLU A 14 5.774 11.124 11.739 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.661 8.531 11.677 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.162 8.569 10.773 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.027 8.210 12.863 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.033 9.963 12.872 1.00 0.00 H new ATOM 185 N ALA A 15 8.360 10.832 9.614 1.00 0.00 N ATOM 186 CA ALA A 15 9.517 11.622 9.063 1.00 0.00 C ATOM 187 C ALA A 15 9.219 12.556 7.824 1.00 0.00 C ATOM 188 O ALA A 15 9.678 13.698 7.758 1.00 0.00 O ATOM 189 CB ALA A 15 10.644 10.602 8.806 1.00 0.00 C ATOM 0 H ALA A 15 8.333 9.865 9.292 1.00 0.00 H new ATOM 0 HA ALA A 15 9.802 12.372 9.800 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.516 11.117 8.403 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.912 10.112 9.742 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.302 9.854 8.091 1.00 0.00 H new ATOM 195 N GLY A 16 8.534 12.016 6.805 1.00 0.00 N ATOM 196 CA GLY A 16 7.899 12.785 5.701 1.00 0.00 C ATOM 197 C GLY A 16 6.657 13.607 6.138 1.00 0.00 C ATOM 198 O GLY A 16 6.715 14.433 7.050 1.00 0.00 O ATOM 0 H GLY A 16 8.397 11.009 6.715 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.638 13.462 5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.605 12.093 4.912 1.00 0.00 H new ATOM 202 N CYS A 17 5.518 13.343 5.484 1.00 0.00 N ATOM 203 CA CYS A 17 4.202 13.839 5.947 1.00 0.00 C ATOM 204 C CYS A 17 3.963 15.374 5.964 1.00 0.00 C ATOM 205 O CYS A 17 4.520 16.192 5.224 1.00 0.00 O ATOM 206 CB CYS A 17 3.348 13.336 4.742 1.00 0.00 C ATOM 207 SG CYS A 17 3.973 13.896 3.123 1.00 0.00 S ATOM 0 H CYS A 17 5.475 12.788 4.630 1.00 0.00 H new ATOM 0 HA CYS A 17 4.023 13.523 6.975 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.322 12.246 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.321 13.681 4.865 1.00 0.00 H new HETATM 212 N NH2 A 18 3.084 15.735 6.875 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -4.788 -3.477 -5.990 1.00 0.00 C HETATM 217 O ACE B 0 -5.146 -4.219 -6.903 1.00 0.00 O HETATM 218 CH3 ACE B 0 -3.525 -3.756 -5.204 1.00 0.00 C HETATM 0 H1 ACE B 0 -2.838 -2.917 -5.310 1.00 0.00 H new HETATM 0 H2 ACE B 0 -3.774 -3.891 -4.151 1.00 0.00 H new HETATM 0 H3 ACE B 0 -3.053 -4.662 -5.584 1.00 0.00 H new ATOM 222 N CYS B 1 -5.449 -2.399 -5.594 1.00 0.00 N ATOM 223 CA CYS B 1 -6.626 -1.846 -6.338 1.00 0.00 C ATOM 224 C CYS B 1 -6.379 -0.618 -7.301 1.00 0.00 C ATOM 225 O CYS B 1 -7.028 -0.558 -8.351 1.00 0.00 O ATOM 226 CB CYS B 1 -7.704 -1.602 -5.261 1.00 0.00 C ATOM 227 SG CYS B 1 -7.214 -0.427 -3.978 1.00 0.00 S ATOM 0 H CYS B 1 -5.206 -1.869 -4.757 1.00 0.00 H new ATOM 0 HA CYS B 1 -6.938 -2.572 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -8.610 -1.238 -5.745 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -7.954 -2.553 -4.791 1.00 0.00 H new ATOM 232 N GLY B 2 -5.524 0.376 -6.993 1.00 0.00 N ATOM 233 CA GLY B 2 -5.087 1.433 -7.946 1.00 0.00 C ATOM 234 C GLY B 2 -5.817 2.791 -7.880 1.00 0.00 C ATOM 235 O GLY B 2 -5.190 3.845 -7.963 1.00 0.00 O ATOM 0 H GLY B 2 -5.108 0.475 -6.067 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.024 1.613 -7.786 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -5.195 1.041 -8.957 1.00 0.00 H new ATOM 239 N ALA B 3 -7.148 2.765 -7.787 1.00 0.00 N ATOM 240 CA ALA B 3 -8.009 3.968 -7.935 1.00 0.00 C ATOM 241 C ALA B 3 -8.308 4.791 -6.643 1.00 0.00 C ATOM 242 O ALA B 3 -8.156 6.016 -6.688 1.00 0.00 O ATOM 243 CB ALA B 3 -9.269 3.432 -8.613 1.00 0.00 C ATOM 0 H ALA B 3 -7.674 1.910 -7.606 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.485 4.727 -8.515 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -9.974 4.249 -8.768 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.006 2.992 -9.575 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -9.727 2.672 -7.980 1.00 0.00 H new ATOM 249 N GLU B 4 -8.700 4.181 -5.501 1.00 0.00 N ATOM 250 CA GLU B 4 -8.734 4.908 -4.192 1.00 0.00 C ATOM 251 C GLU B 4 -7.318 5.436 -3.741 1.00 0.00 C ATOM 252 O GLU B 4 -7.176 6.554 -3.225 1.00 0.00 O ATOM 253 CB GLU B 4 -9.517 4.065 -3.159 1.00 0.00 C ATOM 254 CG GLU B 4 -11.059 3.917 -3.385 1.00 0.00 C ATOM 255 CD GLU B 4 -11.909 5.176 -3.568 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.078 5.619 -4.722 1.00 0.00 O ATOM 257 OE2 GLU B 4 -12.437 5.726 -2.579 1.00 0.00 O ATOM 0 H GLU B 4 -8.994 3.206 -5.449 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.289 5.840 -4.299 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -9.081 3.066 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.360 4.504 -2.174 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.203 3.292 -4.266 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -11.464 3.368 -2.535 1.00 0.00 H new ATOM 264 N ALA B 5 -6.255 4.654 -4.032 1.00 0.00 N ATOM 265 CA ALA B 5 -4.856 5.161 -4.006 1.00 0.00 C ATOM 266 C ALA B 5 -4.669 6.396 -4.938 1.00 0.00 C ATOM 267 O ALA B 5 -4.198 7.418 -4.442 1.00 0.00 O ATOM 268 CB ALA B 5 -3.959 4.053 -4.581 1.00 0.00 C ATOM 0 H ALA B 5 -6.334 3.670 -4.288 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.611 5.440 -2.981 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -2.921 4.387 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.052 3.155 -3.970 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.266 3.830 -5.603 1.00 0.00 H new ATOM 274 N ALA B 6 -5.025 6.320 -6.242 1.00 0.00 N ATOM 275 CA ALA B 6 -4.825 7.431 -7.181 1.00 0.00 C ATOM 276 C ALA B 6 -5.495 8.800 -6.748 1.00 0.00 C ATOM 277 O ALA B 6 -4.835 9.835 -6.674 1.00 0.00 O ATOM 278 CB ALA B 6 -5.405 6.967 -8.509 1.00 0.00 C ATOM 0 H ALA B 6 -5.453 5.495 -6.661 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.759 7.655 -7.226 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.286 7.755 -9.253 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.881 6.071 -8.842 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.464 6.742 -8.385 1.00 0.00 H new ATOM 284 N LYS B 7 -6.803 8.744 -6.417 1.00 0.00 N ATOM 285 CA LYS B 7 -7.610 9.810 -5.739 1.00 0.00 C ATOM 286 C LYS B 7 -6.928 10.447 -4.478 1.00 0.00 C ATOM 287 O LYS B 7 -6.740 11.666 -4.421 1.00 0.00 O ATOM 288 CB LYS B 7 -8.945 9.048 -5.415 1.00 0.00 C ATOM 289 CG LYS B 7 -9.957 9.620 -4.379 1.00 0.00 C ATOM 290 CD LYS B 7 -10.744 8.451 -3.746 1.00 0.00 C ATOM 291 CE LYS B 7 -11.591 8.749 -2.504 1.00 0.00 C ATOM 292 NZ LYS B 7 -13.000 8.960 -2.914 1.00 0.00 N ATOM 0 H LYS B 7 -7.364 7.917 -6.621 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.748 10.693 -6.363 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -9.482 8.929 -6.356 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.670 8.049 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.429 10.180 -3.607 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.642 10.315 -4.866 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.403 8.039 -4.510 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.030 7.669 -3.485 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -11.525 7.922 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.212 9.635 -1.994 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.579 9.163 -2.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.053 9.763 -3.573 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.357 8.103 -3.382 1.00 0.00 H new ATOM 306 N ALA B 8 -6.544 9.641 -3.468 1.00 0.00 N ATOM 307 CA ALA B 8 -5.677 10.117 -2.360 1.00 0.00 C ATOM 308 C ALA B 8 -4.307 10.770 -2.766 1.00 0.00 C ATOM 309 O ALA B 8 -3.820 11.687 -2.102 1.00 0.00 O ATOM 310 CB ALA B 8 -5.321 8.874 -1.572 1.00 0.00 C ATOM 0 H ALA B 8 -6.817 8.661 -3.392 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.238 10.895 -1.841 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.680 9.146 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.232 8.408 -1.196 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.795 8.172 -2.218 1.00 0.00 H new ATOM 316 N HIS B 9 -3.659 10.219 -3.810 1.00 0.00 N ATOM 317 CA HIS B 9 -2.350 10.714 -4.326 1.00 0.00 C ATOM 318 C HIS B 9 -2.478 12.129 -4.995 1.00 0.00 C ATOM 319 O HIS B 9 -1.707 13.028 -4.648 1.00 0.00 O ATOM 320 CB HIS B 9 -1.787 9.524 -5.143 1.00 0.00 C ATOM 321 CG HIS B 9 -1.411 8.245 -4.357 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.173 7.043 -5.023 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.440 8.052 -2.974 1.00 0.00 C ATOM 324 CE1 HIS B 9 -0.983 6.152 -3.952 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.098 6.771 -2.746 1.00 0.00 N ATOM 0 H HIS B 9 -4.021 9.417 -4.326 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.607 10.962 -3.568 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.525 9.253 -5.898 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.899 9.868 -5.674 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.144 6.858 -6.026 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.690 8.792 -2.228 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.771 5.100 -4.073 1.00 0.00 H new ATOM 333 N ALA B 10 -3.487 12.313 -5.868 1.00 0.00 N ATOM 334 CA ALA B 10 -3.961 13.629 -6.344 1.00 0.00 C ATOM 335 C ALA B 10 -4.413 14.630 -5.225 1.00 0.00 C ATOM 336 O ALA B 10 -4.039 15.792 -5.300 1.00 0.00 O ATOM 337 CB ALA B 10 -5.157 13.247 -7.246 1.00 0.00 C ATOM 0 H ALA B 10 -4.007 11.534 -6.272 1.00 0.00 H new ATOM 0 HA ALA B 10 -3.154 14.172 -6.836 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -5.600 14.151 -7.665 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -4.811 12.604 -8.055 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.904 12.717 -6.655 1.00 0.00 H new ATOM 343 N LYS B 11 -5.162 14.209 -4.183 1.00 0.00 N ATOM 344 CA LYS B 11 -5.422 15.075 -2.973 1.00 0.00 C ATOM 345 C LYS B 11 -4.118 15.677 -2.304 1.00 0.00 C ATOM 346 O LYS B 11 -3.907 16.900 -2.169 1.00 0.00 O ATOM 347 CB LYS B 11 -6.332 14.239 -2.017 1.00 0.00 C ATOM 348 CG LYS B 11 -6.555 14.780 -0.580 1.00 0.00 C ATOM 349 CD LYS B 11 -7.313 16.128 -0.492 1.00 0.00 C ATOM 350 CE LYS B 11 -6.685 17.148 0.482 1.00 0.00 C ATOM 351 NZ LYS B 11 -5.633 17.947 -0.204 1.00 0.00 N ATOM 0 H LYS B 11 -5.600 13.289 -4.138 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.940 15.989 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -7.308 14.132 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.906 13.239 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.107 14.033 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -5.584 14.895 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.357 16.572 -1.486 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.340 15.934 -0.184 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.458 17.811 0.871 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -6.254 16.626 1.336 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -4.850 18.129 0.456 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -5.277 17.419 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.036 18.852 -0.521 1.00 0.00 H new ATOM 365 N ALA B 12 -3.229 14.762 -1.908 1.00 0.00 N ATOM 366 CA ALA B 12 -1.855 15.085 -1.478 1.00 0.00 C ATOM 367 C ALA B 12 -1.089 16.088 -2.420 1.00 0.00 C ATOM 368 O ALA B 12 -0.926 17.251 -2.036 1.00 0.00 O ATOM 369 CB ALA B 12 -1.194 13.707 -1.254 1.00 0.00 C ATOM 0 H ALA B 12 -3.440 13.765 -1.875 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.834 15.670 -0.559 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.163 13.847 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.744 13.160 -0.488 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.208 13.141 -2.185 1.00 0.00 H new ATOM 375 N ALA B 13 -0.718 15.649 -3.638 1.00 0.00 N ATOM 376 CA ALA B 13 -0.223 16.501 -4.753 1.00 0.00 C ATOM 377 C ALA B 13 -1.083 17.728 -5.225 1.00 0.00 C ATOM 378 O ALA B 13 -0.587 18.550 -5.999 1.00 0.00 O ATOM 379 CB ALA B 13 -0.044 15.490 -5.904 1.00 0.00 C ATOM 0 H ALA B 13 -0.753 14.661 -3.888 1.00 0.00 H new ATOM 0 HA ALA B 13 0.669 17.023 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA B 13 0.322 16.009 -6.790 1.00 0.00 H new ATOM 0 HB2 ALA B 13 0.675 14.726 -5.608 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -1.002 15.020 -6.128 1.00 0.00 H new ATOM 385 N GLU B 14 -2.351 17.838 -4.787 1.00 0.00 N ATOM 386 CA GLU B 14 -3.165 19.102 -4.923 1.00 0.00 C ATOM 387 C GLU B 14 -2.509 20.188 -4.010 1.00 0.00 C ATOM 388 O GLU B 14 -2.241 21.303 -4.471 1.00 0.00 O ATOM 389 CB GLU B 14 -4.680 18.799 -4.754 1.00 0.00 C ATOM 390 CG GLU B 14 -5.633 19.895 -4.181 1.00 0.00 C ATOM 391 CD GLU B 14 -6.033 19.688 -2.731 1.00 0.00 C ATOM 392 OE1 GLU B 14 -6.933 18.863 -2.470 1.00 0.00 O ATOM 393 OE2 GLU B 14 -5.417 20.263 -1.814 1.00 0.00 O ATOM 0 H GLU B 14 -2.852 17.075 -4.332 1.00 0.00 H new ATOM 0 HA GLU B 14 -3.145 19.533 -5.924 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -5.065 18.513 -5.733 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.766 17.924 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -5.147 20.866 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -6.535 19.929 -4.792 1.00 0.00 H new ATOM 400 N ALA B 15 -2.224 19.841 -2.736 1.00 0.00 N ATOM 401 CA ALA B 15 -1.245 20.630 -1.954 1.00 0.00 C ATOM 402 C ALA B 15 0.167 19.996 -2.359 1.00 0.00 C ATOM 403 O ALA B 15 0.605 20.087 -3.508 1.00 0.00 O ATOM 404 CB ALA B 15 -1.747 20.604 -0.491 1.00 0.00 C ATOM 0 H ALA B 15 -2.639 19.051 -2.241 1.00 0.00 H new ATOM 0 HA ALA B 15 -1.129 21.698 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -1.063 21.172 0.139 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -2.741 21.048 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -1.792 19.573 -0.140 1.00 0.00 H new ATOM 410 N GLY B 16 0.960 19.493 -1.416 1.00 0.00 N ATOM 411 CA GLY B 16 2.144 18.590 -1.684 1.00 0.00 C ATOM 412 C GLY B 16 1.822 17.165 -1.208 1.00 0.00 C ATOM 413 O GLY B 16 1.909 16.167 -1.925 1.00 0.00 O ATOM 0 H GLY B 16 0.821 19.686 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY B 16 2.377 18.585 -2.749 1.00 0.00 H new ATOM 0 HA3 GLY B 16 3.026 18.967 -1.167 1.00 0.00 H new ATOM 417 N CYS B 17 1.487 17.143 0.090 1.00 0.00 N ATOM 418 CA CYS B 17 0.799 16.045 0.763 1.00 0.00 C ATOM 419 C CYS B 17 0.036 16.664 1.991 1.00 0.00 C ATOM 420 O CYS B 17 0.486 17.580 2.682 1.00 0.00 O ATOM 421 CB CYS B 17 1.784 14.926 1.142 1.00 0.00 C ATOM 422 SG CYS B 17 2.947 15.467 2.416 1.00 0.00 S ATOM 0 H CYS B 17 1.698 17.919 0.717 1.00 0.00 H new ATOM 0 HA CYS B 17 0.074 15.561 0.108 1.00 0.00 H new ATOM 0 HB2 CYS B 17 1.230 14.058 1.499 1.00 0.00 H new ATOM 0 HB3 CYS B 17 2.335 14.610 0.256 1.00 0.00 H new HETATM 427 N NH2 B 18 -1.180 16.291 2.299 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -0.698 5.885 -0.696 1.00 0.00 CO HETATM 432 C PC3 A 20 3.289 7.415 -1.451 1.00 0.00 C HETATM 433 C1 PC3 A 20 2.747 8.527 -0.697 1.00 0.00 C HETATM 434 C2A PC3 A 20 1.405 8.144 -0.411 1.00 0.00 C HETATM 435 N2B PC3 A 20 1.061 6.892 -0.876 1.00 0.00 N HETATM 436 C2C PC3 A 20 2.199 6.468 -1.514 1.00 0.00 C HETATM 437 CA PC3 A 20 0.456 8.966 0.299 1.00 0.00 C HETATM 438 C4C PC3 A 20 -0.944 8.722 0.571 1.00 0.00 C HETATM 439 C2 PC3 A 20 -1.816 9.658 1.183 1.00 0.00 C HETATM 440 C3 PC3 A 20 -3.085 8.986 1.290 1.00 0.00 C HETATM 441 C4A PC3 A 20 -2.854 7.728 0.675 1.00 0.00 C HETATM 442 N4B PC3 A 20 -1.551 7.530 0.243 1.00 0.00 N HETATM 443 CB PC3 A 20 -3.866 6.719 0.506 1.00 0.00 C HETATM 444 C6C PC3 A 20 -3.741 5.430 -0.093 1.00 0.00 C HETATM 445 C4 PC3 A 20 -4.808 4.528 -0.212 1.00 0.00 C HETATM 446 C5 PC3 A 20 -4.249 3.373 -0.825 1.00 0.00 C HETATM 447 C6A PC3 A 20 -2.894 3.698 -0.979 1.00 0.00 C HETATM 448 N6B PC3 A 20 -2.555 4.971 -0.606 1.00 0.00 N HETATM 449 CC PC3 A 20 -1.926 2.786 -1.470 1.00 0.00 C HETATM 450 C8C PC3 A 20 -0.593 3.040 -1.947 1.00 0.00 C HETATM 451 C6 PC3 A 20 0.182 2.127 -2.725 1.00 0.00 C HETATM 452 C7 PC3 A 20 1.469 2.803 -2.849 1.00 0.00 C HETATM 453 C8A PC3 A 20 1.277 4.083 -2.229 1.00 0.00 C HETATM 454 N8B PC3 A 20 0.034 4.233 -1.668 1.00 0.00 N HETATM 455 CD PC3 A 20 2.257 5.160 -2.179 1.00 0.00 C HETATM 456 C8 PC3 A 20 -4.355 9.539 1.955 1.00 0.00 C HETATM 457 C9 PC3 A 20 3.505 9.769 -0.227 1.00 0.00 C HETATM 458 C10 PC3 A 20 2.697 2.275 -3.592 1.00 0.00 C HETATM 459 C11 PC3 A 20 -4.924 2.070 -1.179 1.00 0.00 C HETATM 460 C12 PC3 A 20 -1.571 11.127 1.451 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -1.246 11.490 2.909 1.00 0.00 C HETATM 462 C14 PC3 A 20 4.780 7.014 -1.474 1.00 0.00 C HETATM 463 C15 PC3 A 20 5.216 6.299 -0.154 1.00 0.00 C HETATM 464 C16 PC3 A 20 -0.255 0.857 -3.517 1.00 0.00 C HETATM 465 C17 PC3 A 20 -1.781 0.536 -3.688 1.00 0.00 C HETATM 466 C18 PC3 A 20 -6.162 4.737 0.377 1.00 0.00 C HETATM 467 C19 PC3 A 20 -5.900 5.071 1.847 1.00 0.00 C HETATM 468 C21 PC3 A 20 4.289 5.178 0.299 1.00 0.00 C HETATM 469 O1 PC3 A 20 3.335 5.472 1.049 1.00 0.00 O HETATM 470 O2 PC3 A 20 4.357 4.056 -0.238 1.00 0.00 O HETATM 471 C22 PC3 A 20 -1.108 12.996 3.034 1.00 0.00 C HETATM 472 O3 PC3 A 20 -0.062 13.463 3.511 1.00 0.00 O HETATM 473 O22 PC3 A 20 -2.047 13.705 2.619 1.00 0.00 O HETATM 474 C23 PC3 A 20 -7.159 5.418 2.594 1.00 0.00 C HETATM 475 O23 PC3 A 20 -7.724 4.532 3.260 1.00 0.00 O HETATM 476 O4 PC3 A 20 -7.548 6.601 2.539 1.00 0.00 O HETATM 477 C24 PC3 A 20 -2.437 0.530 -5.044 1.00 0.00 C HETATM 478 O5 PC3 A 20 -3.471 -0.146 -5.162 1.00 0.00 O HETATM 479 O6 PC3 A 20 -2.051 1.335 -5.913 1.00 0.00 O HETATM 0 HO22 PC3 A 20 -1.853 14.647 2.807 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -2.035 11.130 3.570 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -0.322 11.002 3.220 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -5.204 5.907 1.907 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -5.419 4.220 2.329 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -6.691 5.547 -0.125 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -6.779 3.844 0.278 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -1.949 -0.448 -3.251 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -2.326 1.254 -3.075 1.00 0.00 H new HETATM 0 H162 PC3 A 20 0.176 0.931 -4.515 1.00 0.00 H new HETATM 0 H161 PC3 A 20 0.207 -0.004 -3.033 1.00 0.00 H new HETATM 0 H152 PC3 A 20 6.217 5.891 -0.292 1.00 0.00 H new HETATM 0 H151 PC3 A 20 5.281 7.042 0.641 1.00 0.00 H new HETATM 0 H142 PC3 A 20 4.965 6.354 -2.322 1.00 0.00 H new HETATM 0 H141 PC3 A 20 5.392 7.903 -1.623 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -0.747 11.461 0.820 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -2.455 11.686 1.144 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -5.323 1.610 -0.275 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -5.738 2.260 -1.879 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -4.199 1.398 -1.639 1.00 0.00 H new HETATM 0 H103 PC3 A 20 3.010 1.328 -3.152 1.00 0.00 H new HETATM 0 H102 PC3 A 20 2.449 2.122 -4.642 1.00 0.00 H new HETATM 0 H101 PC3 A 20 3.509 2.998 -3.512 1.00 0.00 H new HETATM 0 HD PC3 A 20 3.181 4.963 -2.722 1.00 0.00 H new HETATM 0 HC PC3 A 20 -2.237 1.741 -1.489 1.00 0.00 H new HETATM 0 HB PC3 A 20 -4.856 6.972 0.885 1.00 0.00 H new HETATM 0 HA PC3 A 20 0.850 9.906 0.686 1.00 0.00 H new HETATM 0 H93 PC3 A 20 4.323 9.470 0.429 1.00 0.00 H new HETATM 0 H92 PC3 A 20 3.908 10.298 -1.091 1.00 0.00 H new HETATM 0 H91 PC3 A 20 2.826 10.426 0.316 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -4.153 9.750 3.005 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -4.659 10.457 1.452 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -5.155 8.803 1.880 1.00 0.00 H new