USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 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 Set 1.1: A 20 PC3 O22 : rot 110:sc= 0 USER MOD Set 1.2: B 11 LYS NZ :NH3+ 172:sc=-0.00911 (180deg=-0.0651) USER MOD Single : A 7 LYS NZ :NH3+ 151:sc= -0.331 (180deg=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 PC3 O2 : rot 170:sc= 0 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.701 -5.403 -0.255 1.00 0.00 C HETATM 2 O ACE A 0 -1.793 -6.609 -0.058 1.00 0.00 O HETATM 3 CH3 ACE A 0 -0.334 -4.744 -0.344 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.219 -4.275 -1.321 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.244 -3.987 0.435 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.442 -5.497 -0.209 1.00 0.00 H new ATOM 7 N CYS A 1 -2.852 -4.750 -0.366 1.00 0.00 N ATOM 8 CA CYS A 1 -2.973 -3.250 -0.510 1.00 0.00 C ATOM 9 C CYS A 1 -3.252 -2.443 0.821 1.00 0.00 C ATOM 10 O CYS A 1 -3.410 -1.223 0.736 1.00 0.00 O ATOM 11 CB CYS A 1 -4.133 -3.091 -1.521 1.00 0.00 C ATOM 12 SG CYS A 1 -3.629 -3.735 -3.128 1.00 0.00 S ATOM 0 H CYS A 1 -3.754 -5.225 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.022 -2.824 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.015 -3.624 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.410 -2.040 -1.610 1.00 0.00 H new ATOM 17 N GLY A 2 -3.334 -3.057 2.028 1.00 0.00 N ATOM 18 CA GLY A 2 -3.688 -2.339 3.291 1.00 0.00 C ATOM 19 C GLY A 2 -2.571 -2.179 4.345 1.00 0.00 C ATOM 20 O GLY A 2 -2.323 -1.063 4.789 1.00 0.00 O ATOM 0 H GLY A 2 -3.160 -4.053 2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.048 -1.345 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.521 -2.865 3.758 1.00 0.00 H new ATOM 24 N ALA A 3 -1.930 -3.268 4.805 1.00 0.00 N ATOM 25 CA ALA A 3 -0.837 -3.196 5.816 1.00 0.00 C ATOM 26 C ALA A 3 0.576 -2.775 5.297 1.00 0.00 C ATOM 27 O ALA A 3 1.254 -1.991 5.963 1.00 0.00 O ATOM 28 CB ALA A 3 -0.837 -4.560 6.494 1.00 0.00 C ATOM 0 H ALA A 3 -2.145 -4.216 4.497 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.045 -2.376 6.503 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.057 -4.588 7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.806 -4.734 6.961 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.648 -5.335 5.752 1.00 0.00 H new ATOM 34 N GLU A 4 1.042 -3.273 4.141 1.00 0.00 N ATOM 35 CA GLU A 4 2.235 -2.697 3.450 1.00 0.00 C ATOM 36 C GLU A 4 2.045 -1.183 3.041 1.00 0.00 C ATOM 37 O GLU A 4 2.928 -0.344 3.244 1.00 0.00 O ATOM 38 CB GLU A 4 2.548 -3.585 2.245 1.00 0.00 C ATOM 39 CG GLU A 4 3.118 -5.011 2.519 1.00 0.00 C ATOM 40 CD GLU A 4 4.524 -5.052 3.084 1.00 0.00 C ATOM 41 OE1 GLU A 4 4.732 -4.697 4.261 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.475 -5.311 2.324 1.00 0.00 O ATOM 0 H GLU A 4 0.623 -4.068 3.658 1.00 0.00 H new ATOM 0 HA GLU A 4 3.078 -2.688 4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.632 -3.697 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.262 -3.055 1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.451 -5.523 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.103 -5.575 1.586 1.00 0.00 H new ATOM 49 N ALA A 5 0.854 -0.844 2.508 1.00 0.00 N ATOM 50 CA ALA A 5 0.391 0.564 2.347 1.00 0.00 C ATOM 51 C ALA A 5 0.382 1.371 3.685 1.00 0.00 C ATOM 52 O ALA A 5 0.894 2.483 3.678 1.00 0.00 O ATOM 53 CB ALA A 5 -1.044 0.455 1.818 1.00 0.00 C ATOM 0 H ALA A 5 0.180 -1.533 2.175 1.00 0.00 H new ATOM 0 HA ALA A 5 1.069 1.100 1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.455 1.454 1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.042 -0.078 0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.657 -0.089 2.537 1.00 0.00 H new ATOM 59 N ALA A 6 -0.168 0.856 4.803 1.00 0.00 N ATOM 60 CA ALA A 6 -0.009 1.470 6.149 1.00 0.00 C ATOM 61 C ALA A 6 1.463 1.656 6.665 1.00 0.00 C ATOM 62 O ALA A 6 1.749 2.701 7.251 1.00 0.00 O ATOM 63 CB ALA A 6 -0.706 0.509 7.093 1.00 0.00 C ATOM 0 H ALA A 6 -0.733 0.007 4.805 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.413 2.481 6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.637 0.886 8.113 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.755 0.418 6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.228 -0.469 7.035 1.00 0.00 H new ATOM 69 N LYS A 7 2.377 0.668 6.476 1.00 0.00 N ATOM 70 CA LYS A 7 3.849 0.867 6.710 1.00 0.00 C ATOM 71 C LYS A 7 4.455 2.080 5.913 1.00 0.00 C ATOM 72 O LYS A 7 5.172 2.905 6.484 1.00 0.00 O ATOM 73 CB LYS A 7 4.485 -0.514 6.369 1.00 0.00 C ATOM 74 CG LYS A 7 6.032 -0.605 6.271 1.00 0.00 C ATOM 75 CD LYS A 7 6.504 -1.813 5.430 1.00 0.00 C ATOM 76 CE LYS A 7 6.321 -1.624 3.902 1.00 0.00 C ATOM 77 NZ LYS A 7 6.653 -2.908 3.237 1.00 0.00 N ATOM 0 H LYS A 7 2.132 -0.272 6.164 1.00 0.00 H new ATOM 0 HA LYS A 7 4.065 1.156 7.739 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.157 -1.228 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.071 -0.845 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.419 0.314 5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.452 -0.679 7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.557 -2.000 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.954 -2.700 5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.296 -1.331 3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.969 -0.827 3.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.108 -2.993 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.670 -2.934 3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.414 -3.698 3.869 1.00 0.00 H new ATOM 91 N ALA A 8 4.156 2.179 4.608 1.00 0.00 N ATOM 92 CA ALA A 8 4.415 3.395 3.798 1.00 0.00 C ATOM 93 C ALA A 8 3.728 4.704 4.336 1.00 0.00 C ATOM 94 O ALA A 8 4.376 5.737 4.467 1.00 0.00 O ATOM 95 CB ALA A 8 3.890 3.047 2.417 1.00 0.00 C ATOM 0 H ALA A 8 3.727 1.421 4.078 1.00 0.00 H new ATOM 0 HA ALA A 8 5.478 3.636 3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.040 3.893 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.426 2.179 2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.826 2.818 2.479 1.00 0.00 H new ATOM 101 N HIS A 9 2.420 4.662 4.679 1.00 0.00 N ATOM 102 CA HIS A 9 1.714 5.771 5.393 1.00 0.00 C ATOM 103 C HIS A 9 2.412 6.272 6.712 1.00 0.00 C ATOM 104 O HIS A 9 2.704 7.469 6.770 1.00 0.00 O ATOM 105 CB HIS A 9 0.227 5.317 5.472 1.00 0.00 C ATOM 106 CG HIS A 9 -0.596 5.009 4.190 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.613 4.040 4.170 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.379 5.483 2.911 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.018 4.044 2.816 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.303 4.942 2.097 1.00 0.00 N ATOM 0 H HIS A 9 1.819 3.864 4.473 1.00 0.00 H new ATOM 0 HA HIS A 9 1.767 6.715 4.850 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.202 4.418 6.088 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.313 6.092 6.017 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.970 3.475 4.940 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.400 6.171 2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.795 3.414 2.408 1.00 0.00 H new ATOM 118 N ALA A 10 2.743 5.416 7.704 1.00 0.00 N ATOM 119 CA ALA A 10 3.675 5.767 8.807 1.00 0.00 C ATOM 120 C ALA A 10 5.068 6.350 8.368 1.00 0.00 C ATOM 121 O ALA A 10 5.462 7.427 8.828 1.00 0.00 O ATOM 122 CB ALA A 10 3.817 4.421 9.559 1.00 0.00 C ATOM 0 H ALA A 10 2.376 4.466 7.766 1.00 0.00 H new ATOM 0 HA ALA A 10 3.283 6.589 9.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.489 4.547 10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.839 4.099 9.916 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.223 3.668 8.884 1.00 0.00 H new ATOM 128 N LYS A 11 5.769 5.669 7.431 1.00 0.00 N ATOM 129 CA LYS A 11 7.061 6.178 6.871 1.00 0.00 C ATOM 130 C LYS A 11 7.033 7.632 6.279 1.00 0.00 C ATOM 131 O LYS A 11 7.934 8.436 6.555 1.00 0.00 O ATOM 132 CB LYS A 11 7.597 5.103 5.881 1.00 0.00 C ATOM 133 CG LYS A 11 8.915 5.433 5.139 1.00 0.00 C ATOM 134 CD LYS A 11 10.156 5.643 6.052 1.00 0.00 C ATOM 135 CE LYS A 11 11.146 6.718 5.562 1.00 0.00 C ATOM 136 NZ LYS A 11 11.735 6.309 4.252 1.00 0.00 N ATOM 0 H LYS A 11 5.472 4.773 7.044 1.00 0.00 H new ATOM 0 HA LYS A 11 7.756 6.313 7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.741 4.174 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.825 4.913 5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.131 4.625 4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.763 6.335 4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.813 5.914 7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.687 4.695 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.635 7.675 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.937 6.858 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.401 7.039 3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.238 5.406 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.976 6.197 3.550 1.00 0.00 H new ATOM 150 N ALA A 12 6.014 7.945 5.467 1.00 0.00 N ATOM 151 CA ALA A 12 5.711 9.324 5.050 1.00 0.00 C ATOM 152 C ALA A 12 5.275 10.233 6.246 1.00 0.00 C ATOM 153 O ALA A 12 6.038 11.105 6.617 1.00 0.00 O ATOM 154 CB ALA A 12 4.712 9.252 3.891 1.00 0.00 C ATOM 0 H ALA A 12 5.375 7.250 5.080 1.00 0.00 H new ATOM 0 HA ALA A 12 6.610 9.823 4.689 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.467 10.261 3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.153 8.695 3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.804 8.749 4.224 1.00 0.00 H new ATOM 160 N ALA A 13 4.141 10.047 6.910 1.00 0.00 N ATOM 161 CA ALA A 13 3.770 10.742 8.197 1.00 0.00 C ATOM 162 C ALA A 13 4.893 11.139 9.246 1.00 0.00 C ATOM 163 O ALA A 13 4.790 12.149 9.945 1.00 0.00 O ATOM 164 CB ALA A 13 2.671 9.842 8.773 1.00 0.00 C ATOM 0 H ALA A 13 3.420 9.402 6.586 1.00 0.00 H new ATOM 0 HA ALA A 13 3.468 11.762 7.962 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.322 10.254 9.720 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.839 9.790 8.071 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.070 8.841 8.938 1.00 0.00 H new ATOM 170 N GLU A 14 5.945 10.319 9.282 1.00 0.00 N ATOM 171 CA GLU A 14 7.248 10.603 9.951 1.00 0.00 C ATOM 172 C GLU A 14 8.192 11.538 9.077 1.00 0.00 C ATOM 173 O GLU A 14 8.420 12.692 9.448 1.00 0.00 O ATOM 174 CB GLU A 14 7.837 9.204 10.307 1.00 0.00 C ATOM 175 CG GLU A 14 9.208 9.197 11.045 1.00 0.00 C ATOM 176 CD GLU A 14 9.265 8.373 12.318 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.342 7.131 12.219 1.00 0.00 O ATOM 178 OE2 GLU A 14 9.268 8.968 13.413 1.00 0.00 O ATOM 0 H GLU A 14 5.928 9.402 8.835 1.00 0.00 H new ATOM 0 HA GLU A 14 7.132 11.193 10.860 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.113 8.676 10.927 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.943 8.633 9.385 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.968 8.824 10.358 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.475 10.226 11.287 1.00 0.00 H new ATOM 185 N ALA A 15 8.752 11.070 7.933 1.00 0.00 N ATOM 186 CA ALA A 15 9.600 11.911 7.015 1.00 0.00 C ATOM 187 C ALA A 15 8.885 12.657 5.813 1.00 0.00 C ATOM 188 O ALA A 15 9.198 13.813 5.516 1.00 0.00 O ATOM 189 CB ALA A 15 10.743 10.984 6.554 1.00 0.00 C ATOM 0 H ALA A 15 8.637 10.109 7.612 1.00 0.00 H new ATOM 0 HA ALA A 15 9.944 12.778 7.579 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.404 11.529 5.880 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.309 10.645 7.422 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.325 10.122 6.034 1.00 0.00 H new ATOM 195 N GLY A 16 8.015 11.964 5.063 1.00 0.00 N ATOM 196 CA GLY A 16 7.058 12.564 4.083 1.00 0.00 C ATOM 197 C GLY A 16 5.839 13.275 4.729 1.00 0.00 C ATOM 198 O GLY A 16 5.997 14.214 5.509 1.00 0.00 O ATOM 0 H GLY A 16 7.945 10.948 5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.595 13.282 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.695 11.778 3.420 1.00 0.00 H new ATOM 202 N CYS A 17 4.617 12.808 4.404 1.00 0.00 N ATOM 203 CA CYS A 17 3.401 13.182 5.150 1.00 0.00 C ATOM 204 C CYS A 17 2.247 12.186 4.887 1.00 0.00 C ATOM 205 O CYS A 17 1.749 11.458 5.748 1.00 0.00 O ATOM 206 CB CYS A 17 2.956 14.596 4.715 1.00 0.00 C ATOM 207 SG CYS A 17 2.312 14.552 3.023 1.00 0.00 S ATOM 0 H CYS A 17 4.447 12.169 3.627 1.00 0.00 H new ATOM 0 HA CYS A 17 3.634 13.162 6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.190 14.970 5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.798 15.285 4.774 1.00 0.00 H new HETATM 212 N NH2 A 18 1.802 12.201 3.648 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -2.156 1.385 -4.834 1.00 0.00 C HETATM 217 O ACE B 0 -2.116 2.277 -3.988 1.00 0.00 O HETATM 218 CH3 ACE B 0 -0.899 1.066 -5.630 1.00 0.00 C HETATM 0 H1 ACE B 0 -0.614 0.028 -5.459 1.00 0.00 H new HETATM 0 H2 ACE B 0 -1.092 1.219 -6.692 1.00 0.00 H new HETATM 0 H3 ACE B 0 -0.090 1.722 -5.310 1.00 0.00 H new ATOM 222 N CYS B 1 -3.320 0.756 -5.003 1.00 0.00 N ATOM 223 CA CYS B 1 -3.562 -0.326 -6.025 1.00 0.00 C ATOM 224 C CYS B 1 -4.351 0.094 -7.327 1.00 0.00 C ATOM 225 O CYS B 1 -4.265 -0.653 -8.305 1.00 0.00 O ATOM 226 CB CYS B 1 -4.158 -1.525 -5.253 1.00 0.00 C ATOM 227 SG CYS B 1 -2.863 -2.243 -4.214 1.00 0.00 S ATOM 0 H CYS B 1 -4.145 0.968 -4.441 1.00 0.00 H new ATOM 0 HA CYS B 1 -2.613 -0.598 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -4.998 -1.200 -4.640 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -4.541 -2.271 -5.950 1.00 0.00 H new ATOM 232 N GLY B 2 -5.074 1.238 -7.430 1.00 0.00 N ATOM 233 CA GLY B 2 -5.589 1.714 -8.733 1.00 0.00 C ATOM 234 C GLY B 2 -6.255 3.102 -8.646 1.00 0.00 C ATOM 235 O GLY B 2 -5.554 4.109 -8.692 1.00 0.00 O ATOM 0 H GLY B 2 -5.309 1.837 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.768 1.755 -9.449 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.311 0.994 -9.117 1.00 0.00 H new ATOM 239 N ALA B 3 -7.584 3.178 -8.515 1.00 0.00 N ATOM 240 CA ALA B 3 -8.339 4.457 -8.666 1.00 0.00 C ATOM 241 C ALA B 3 -8.635 5.283 -7.378 1.00 0.00 C ATOM 242 O ALA B 3 -8.416 6.498 -7.418 1.00 0.00 O ATOM 243 CB ALA B 3 -9.604 4.038 -9.412 1.00 0.00 C ATOM 0 H ALA B 3 -8.174 2.373 -8.304 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.721 5.182 -9.196 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.236 4.911 -9.576 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.332 3.601 -10.373 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.149 3.302 -8.820 1.00 0.00 H new ATOM 249 N GLU B 4 -9.134 4.702 -6.256 1.00 0.00 N ATOM 250 CA GLU B 4 -9.138 5.430 -4.938 1.00 0.00 C ATOM 251 C GLU B 4 -7.701 5.882 -4.525 1.00 0.00 C ATOM 252 O GLU B 4 -7.486 7.067 -4.261 1.00 0.00 O ATOM 253 CB GLU B 4 -9.895 4.630 -3.847 1.00 0.00 C ATOM 254 CG GLU B 4 -10.243 5.438 -2.557 1.00 0.00 C ATOM 255 CD GLU B 4 -9.214 5.507 -1.432 1.00 0.00 C ATOM 256 OE1 GLU B 4 -8.127 6.099 -1.599 1.00 0.00 O ATOM 257 OE2 GLU B 4 -9.518 4.987 -0.345 1.00 0.00 O ATOM 0 H GLU B 4 -9.529 3.762 -6.224 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.703 6.354 -5.059 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.820 4.245 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.291 3.768 -3.565 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -10.470 6.460 -2.859 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -11.159 5.017 -2.141 1.00 0.00 H new ATOM 264 N ALA B 5 -6.707 4.976 -4.638 1.00 0.00 N ATOM 265 CA ALA B 5 -5.274 5.364 -4.571 1.00 0.00 C ATOM 266 C ALA B 5 -4.914 6.531 -5.517 1.00 0.00 C ATOM 267 O ALA B 5 -4.381 7.507 -5.011 1.00 0.00 O ATOM 268 CB ALA B 5 -4.442 4.171 -5.043 1.00 0.00 C ATOM 0 H ALA B 5 -6.864 3.977 -4.775 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.075 5.668 -3.543 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.383 4.428 -5.004 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.632 3.316 -4.395 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.717 3.918 -6.067 1.00 0.00 H new ATOM 274 N ALA B 6 -5.198 6.478 -6.832 1.00 0.00 N ATOM 275 CA ALA B 6 -4.823 7.577 -7.734 1.00 0.00 C ATOM 276 C ALA B 6 -5.382 9.007 -7.345 1.00 0.00 C ATOM 277 O ALA B 6 -4.630 9.975 -7.231 1.00 0.00 O ATOM 278 CB ALA B 6 -5.369 7.179 -9.096 1.00 0.00 C ATOM 0 H ALA B 6 -5.677 5.700 -7.285 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.740 7.696 -7.693 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.128 7.953 -9.825 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.920 6.235 -9.406 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.451 7.063 -9.035 1.00 0.00 H new ATOM 284 N LYS B 7 -6.710 9.076 -7.115 1.00 0.00 N ATOM 285 CA LYS B 7 -7.434 10.235 -6.522 1.00 0.00 C ATOM 286 C LYS B 7 -6.896 10.733 -5.136 1.00 0.00 C ATOM 287 O LYS B 7 -6.655 11.930 -4.976 1.00 0.00 O ATOM 288 CB LYS B 7 -8.906 9.715 -6.468 1.00 0.00 C ATOM 289 CG LYS B 7 -9.977 10.685 -5.922 1.00 0.00 C ATOM 290 CD LYS B 7 -11.351 9.977 -5.825 1.00 0.00 C ATOM 291 CE LYS B 7 -12.453 10.769 -5.100 1.00 0.00 C ATOM 292 NZ LYS B 7 -12.889 11.933 -5.925 1.00 0.00 N ATOM 0 H LYS B 7 -7.335 8.303 -7.343 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.305 11.140 -7.116 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -9.198 9.422 -7.476 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.924 8.813 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.679 11.049 -4.939 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.055 11.555 -6.574 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.695 9.749 -6.834 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -11.214 9.025 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.304 10.119 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.084 11.117 -4.135 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.633 12.457 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.078 12.561 -6.095 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.261 11.594 -6.835 1.00 0.00 H new ATOM 306 N ALA B 8 -6.719 9.848 -4.139 1.00 0.00 N ATOM 307 CA ALA B 8 -5.983 10.165 -2.890 1.00 0.00 C ATOM 308 C ALA B 8 -4.502 10.632 -3.057 1.00 0.00 C ATOM 309 O ALA B 8 -4.037 11.477 -2.296 1.00 0.00 O ATOM 310 CB ALA B 8 -5.892 8.866 -2.107 1.00 0.00 C ATOM 0 H ALA B 8 -7.079 8.894 -4.171 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.530 10.987 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.357 9.041 -1.173 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.896 8.502 -1.888 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.358 8.122 -2.698 1.00 0.00 H new ATOM 316 N HIS B 9 -3.746 9.998 -3.975 1.00 0.00 N ATOM 317 CA HIS B 9 -2.311 10.306 -4.220 1.00 0.00 C ATOM 318 C HIS B 9 -2.142 11.724 -4.905 1.00 0.00 C ATOM 319 O HIS B 9 -1.307 12.514 -4.454 1.00 0.00 O ATOM 320 CB HIS B 9 -1.761 8.996 -4.849 1.00 0.00 C ATOM 321 CG HIS B 9 -1.699 7.726 -3.934 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.520 6.453 -4.482 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.939 7.626 -2.557 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.544 5.622 -3.340 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.722 6.335 -2.199 1.00 0.00 N ATOM 0 H HIS B 9 -4.108 9.255 -4.572 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.668 10.503 -3.362 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.375 8.756 -5.717 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.754 9.196 -5.216 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.402 6.190 -5.460 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -2.241 8.429 -1.901 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -1.434 4.548 -3.371 1.00 0.00 H new ATOM 333 N ALA B 10 -2.993 12.066 -5.896 1.00 0.00 N ATOM 334 CA ALA B 10 -3.187 13.446 -6.408 1.00 0.00 C ATOM 335 C ALA B 10 -3.694 14.496 -5.346 1.00 0.00 C ATOM 336 O ALA B 10 -3.076 15.555 -5.186 1.00 0.00 O ATOM 337 CB ALA B 10 -4.227 13.240 -7.538 1.00 0.00 C ATOM 0 H ALA B 10 -3.577 11.380 -6.374 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.240 13.882 -6.726 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.456 14.200 -8.001 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.819 12.563 -8.289 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.138 12.812 -7.120 1.00 0.00 H new ATOM 343 N LYS B 11 -4.776 14.180 -4.587 1.00 0.00 N ATOM 344 CA LYS B 11 -5.226 15.029 -3.425 1.00 0.00 C ATOM 345 C LYS B 11 -4.092 15.325 -2.387 1.00 0.00 C ATOM 346 O LYS B 11 -3.890 16.463 -1.967 1.00 0.00 O ATOM 347 CB LYS B 11 -6.496 14.360 -2.826 1.00 0.00 C ATOM 348 CG LYS B 11 -7.231 15.107 -1.676 1.00 0.00 C ATOM 349 CD LYS B 11 -6.619 14.881 -0.265 1.00 0.00 C ATOM 350 CE LYS B 11 -5.956 16.139 0.344 1.00 0.00 C ATOM 351 NZ LYS B 11 -4.779 15.755 1.191 1.00 0.00 N ATOM 0 H LYS B 11 -5.355 13.355 -4.747 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.483 16.030 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -7.209 14.207 -3.636 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.214 13.373 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.227 16.175 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.273 14.789 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.403 14.535 0.408 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.877 14.085 -0.326 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -5.635 16.810 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -6.682 16.685 0.946 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -4.266 16.612 1.481 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -5.110 15.247 2.036 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -4.144 15.139 0.644 1.00 0.00 H new ATOM 365 N ALA B 12 -3.348 14.288 -1.984 1.00 0.00 N ATOM 366 CA ALA B 12 -2.077 14.421 -1.240 1.00 0.00 C ATOM 367 C ALA B 12 -1.089 15.434 -1.917 1.00 0.00 C ATOM 368 O ALA B 12 -0.989 16.565 -1.478 1.00 0.00 O ATOM 369 CB ALA B 12 -1.532 12.994 -1.048 1.00 0.00 C ATOM 0 H ALA B 12 -3.610 13.319 -2.165 1.00 0.00 H new ATOM 0 HA ALA B 12 -2.228 14.871 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.590 13.035 -0.501 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -2.253 12.402 -0.484 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.367 12.534 -2.022 1.00 0.00 H new ATOM 375 N ALA B 13 -0.451 15.111 -3.030 1.00 0.00 N ATOM 376 CA ALA B 13 0.315 16.081 -3.888 1.00 0.00 C ATOM 377 C ALA B 13 -0.211 17.570 -4.096 1.00 0.00 C ATOM 378 O ALA B 13 0.573 18.487 -4.349 1.00 0.00 O ATOM 379 CB ALA B 13 0.484 15.293 -5.195 1.00 0.00 C ATOM 0 H ALA B 13 -0.433 14.158 -3.393 1.00 0.00 H new ATOM 0 HA ALA B 13 1.232 16.362 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.035 15.897 -5.916 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.035 14.373 -4.997 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.497 15.048 -5.602 1.00 0.00 H new ATOM 385 N GLU B 14 -1.531 17.761 -3.979 1.00 0.00 N ATOM 386 CA GLU B 14 -2.220 19.084 -3.855 1.00 0.00 C ATOM 387 C GLU B 14 -2.135 19.663 -2.382 1.00 0.00 C ATOM 388 O GLU B 14 -1.318 20.553 -2.126 1.00 0.00 O ATOM 389 CB GLU B 14 -3.646 18.876 -4.472 1.00 0.00 C ATOM 390 CG GLU B 14 -4.762 19.944 -4.225 1.00 0.00 C ATOM 391 CD GLU B 14 -5.749 19.733 -3.073 1.00 0.00 C ATOM 392 OE1 GLU B 14 -5.889 18.597 -2.555 1.00 0.00 O ATOM 393 OE2 GLU B 14 -6.396 20.717 -2.671 1.00 0.00 O ATOM 0 H GLU B 14 -2.187 16.980 -3.966 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.733 19.885 -4.412 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.523 18.778 -5.551 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.023 17.921 -4.106 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.270 20.903 -4.065 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -5.342 20.032 -5.144 1.00 0.00 H new ATOM 400 N ALA B 15 -2.944 19.176 -1.418 1.00 0.00 N ATOM 401 CA ALA B 15 -2.922 19.646 0.009 1.00 0.00 C ATOM 402 C ALA B 15 -2.064 18.814 1.039 1.00 0.00 C ATOM 403 O ALA B 15 -1.580 19.354 2.036 1.00 0.00 O ATOM 404 CB ALA B 15 -4.393 19.759 0.432 1.00 0.00 C ATOM 0 H ALA B 15 -3.635 18.446 -1.593 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.390 20.597 0.035 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -4.449 20.098 1.466 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.903 20.475 -0.213 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.873 18.784 0.343 1.00 0.00 H new ATOM 410 N GLY B 16 -1.971 17.487 0.853 1.00 0.00 N ATOM 411 CA GLY B 16 -0.973 16.609 1.545 1.00 0.00 C ATOM 412 C GLY B 16 0.462 16.803 0.995 1.00 0.00 C ATOM 413 O GLY B 16 1.023 17.898 1.045 1.00 0.00 O ATOM 0 H GLY B 16 -2.583 16.976 0.217 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.982 16.824 2.613 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -1.267 15.566 1.427 1.00 0.00 H new ATOM 417 N CYS B 17 1.048 15.720 0.457 1.00 0.00 N ATOM 418 CA CYS B 17 2.273 15.798 -0.376 1.00 0.00 C ATOM 419 C CYS B 17 2.568 14.556 -1.290 1.00 0.00 C ATOM 420 O CYS B 17 3.105 14.682 -2.387 1.00 0.00 O ATOM 421 CB CYS B 17 3.487 16.075 0.549 1.00 0.00 C ATOM 422 SG CYS B 17 3.770 14.664 1.648 1.00 0.00 S ATOM 0 H CYS B 17 0.694 14.771 0.582 1.00 0.00 H new ATOM 0 HA CYS B 17 2.096 16.611 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS B 17 4.377 16.261 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS B 17 3.307 16.974 1.138 1.00 0.00 H new HETATM 427 N NH2 B 18 2.298 13.318 -0.923 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.577 5.556 -0.045 1.00 0.00 CO HETATM 432 C PC3 A 20 2.259 7.764 0.129 1.00 0.00 C HETATM 433 C1 PC3 A 20 1.349 8.806 0.571 1.00 0.00 C HETATM 434 C2A PC3 A 20 0.046 8.196 0.556 1.00 0.00 C HETATM 435 N2B PC3 A 20 0.047 6.877 0.138 1.00 0.00 N HETATM 436 C2C PC3 A 20 1.390 6.648 -0.118 1.00 0.00 C HETATM 437 CA PC3 A 20 -1.191 8.860 0.935 1.00 0.00 C HETATM 438 C4C PC3 A 20 -2.552 8.345 0.985 1.00 0.00 C HETATM 439 C2 PC3 A 20 -3.705 9.097 1.401 1.00 0.00 C HETATM 440 C3 PC3 A 20 -4.811 8.159 1.255 1.00 0.00 C HETATM 441 C4A PC3 A 20 -4.210 6.961 0.772 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.843 7.038 0.615 1.00 0.00 N HETATM 443 CB PC3 A 20 -4.939 5.742 0.463 1.00 0.00 C HETATM 444 C6C PC3 A 20 -4.450 4.482 -0.049 1.00 0.00 C HETATM 445 C4 PC3 A 20 -5.267 3.363 -0.323 1.00 0.00 C HETATM 446 C5 PC3 A 20 -4.365 2.369 -0.842 1.00 0.00 C HETATM 447 C6A PC3 A 20 -3.098 2.967 -0.767 1.00 0.00 C HETATM 448 N6B PC3 A 20 -3.119 4.263 -0.305 1.00 0.00 N HETATM 449 CC PC3 A 20 -1.879 2.298 -1.135 1.00 0.00 C HETATM 450 C8C PC3 A 20 -0.524 2.809 -1.138 1.00 0.00 C HETATM 451 C6 PC3 A 20 0.625 2.073 -1.565 1.00 0.00 C HETATM 452 C7 PC3 A 20 1.728 2.981 -1.373 1.00 0.00 C HETATM 453 C8A PC3 A 20 1.122 4.173 -0.887 1.00 0.00 C HETATM 454 N8B PC3 A 20 -0.248 4.094 -0.718 1.00 0.00 N HETATM 455 CD PC3 A 20 1.856 5.368 -0.590 1.00 0.00 C HETATM 456 C8 PC3 A 20 -6.304 8.387 1.534 1.00 0.00 C HETATM 457 C9 PC3 A 20 1.744 10.188 1.082 1.00 0.00 C HETATM 458 C10 PC3 A 20 3.198 2.740 -1.723 1.00 0.00 C HETATM 459 C11 PC3 A 20 -4.654 0.947 -1.267 1.00 0.00 C HETATM 460 C12 PC3 A 20 -3.849 10.603 1.714 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -2.906 11.248 2.772 1.00 0.00 C HETATM 462 C14 PC3 A 20 3.791 7.704 0.259 1.00 0.00 C HETATM 463 C15 PC3 A 20 4.213 6.743 1.403 1.00 0.00 C HETATM 464 C16 PC3 A 20 0.693 0.721 -2.282 1.00 0.00 C HETATM 465 C17 PC3 A 20 1.231 -0.447 -1.432 1.00 0.00 C HETATM 466 C18 PC3 A 20 -6.665 3.126 0.213 1.00 0.00 C HETATM 467 C19 PC3 A 20 -6.833 3.561 1.692 1.00 0.00 C HETATM 468 C21 PC3 A 20 5.601 6.140 1.296 1.00 0.00 C HETATM 469 O1 PC3 A 20 6.483 6.458 2.117 1.00 0.00 O HETATM 470 O2 PC3 A 20 5.766 5.262 0.425 1.00 0.00 O HETATM 471 C22 PC3 A 20 -2.094 12.432 2.245 1.00 0.00 C HETATM 472 O3 PC3 A 20 -0.873 12.270 2.039 1.00 0.00 O HETATM 473 O22 PC3 A 20 -2.701 13.488 1.945 1.00 0.00 O HETATM 474 C23 PC3 A 20 -5.595 3.419 2.573 1.00 0.00 C HETATM 475 O23 PC3 A 20 -5.137 2.292 2.844 1.00 0.00 O HETATM 476 O4 PC3 A 20 -4.930 4.454 2.828 1.00 0.00 O HETATM 477 C24 PC3 A 20 1.025 -1.789 -2.123 1.00 0.00 C HETATM 478 O5 PC3 A 20 -0.147 -2.121 -2.402 1.00 0.00 O HETATM 479 O6 PC3 A 20 2.013 -2.498 -2.369 1.00 0.00 O HETATM 0 HO22 PC3 A 20 -2.483 14.187 2.596 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -3.503 11.580 3.621 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -2.220 10.487 3.143 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -7.639 2.975 2.134 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -7.150 4.604 1.710 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -7.381 3.671 -0.403 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -6.907 2.067 0.122 1.00 0.00 H new HETATM 0 H172 PC3 A 20 2.293 -0.297 -1.238 1.00 0.00 H new HETATM 0 H171 PC3 A 20 0.728 -0.455 -0.465 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -0.306 0.463 -2.633 1.00 0.00 H new HETATM 0 H161 PC3 A 20 1.324 0.827 -3.165 1.00 0.00 H new HETATM 0 H152 PC3 A 20 4.147 7.285 2.347 1.00 0.00 H new HETATM 0 H151 PC3 A 20 3.489 5.929 1.451 1.00 0.00 H new HETATM 0 H142 PC3 A 20 4.227 7.369 -0.682 1.00 0.00 H new HETATM 0 H141 PC3 A 20 4.183 8.702 0.454 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -3.716 11.147 0.779 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -4.875 10.775 2.040 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -5.052 0.388 -0.420 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -5.385 0.950 -2.076 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -3.733 0.476 -1.612 1.00 0.00 H new HETATM 0 H103 PC3 A 20 3.567 1.876 -1.170 1.00 0.00 H new HETATM 0 H102 PC3 A 20 3.291 2.553 -2.793 1.00 0.00 H new HETATM 0 H101 PC3 A 20 3.785 3.619 -1.456 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 6.721 5.061 0.340 1.00 0.00 H new HETATM 0 HD PC3 A 20 2.933 5.298 -0.745 1.00 0.00 H new HETATM 0 HC PC3 A 20 -1.991 1.262 -1.456 1.00 0.00 H new HETATM 0 HB PC3 A 20 -6.013 5.784 0.644 1.00 0.00 H new HETATM 0 HA PC3 A 20 -1.083 9.905 1.227 1.00 0.00 H new HETATM 0 H93 PC3 A 20 2.373 10.083 1.966 1.00 0.00 H new HETATM 0 H92 PC3 A 20 2.295 10.719 0.306 1.00 0.00 H new HETATM 0 H91 PC3 A 20 0.847 10.751 1.340 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -6.441 8.657 2.581 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -6.674 9.193 0.900 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -6.858 7.473 1.319 1.00 0.00 H new