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 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+ -175:sc= 1.09 (180deg=0.703) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 2.18 (180deg=1.1!) USER MOD Single : A 20 PC3 O22 : rot 180:sc= 0 USER MOD Single : A 20 PC3 O23 : rot 159:sc= -9.01! USER MOD Single : B 7 LYS NZ :NH3+ 161:sc= 1.19 (180deg=1.12) USER MOD Single : B 11 LYS NZ :NH3+ -170:sc= -0.234 (180deg=-0.557) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.111 -6.751 0.985 1.00 0.00 C HETATM 2 O ACE A 0 -4.151 -7.344 0.500 1.00 0.00 O HETATM 3 CH3 ACE A 0 -5.892 -7.353 2.133 1.00 0.00 C HETATM 0 H1 ACE A 0 -5.848 -6.685 2.993 1.00 0.00 H new HETATM 0 H2 ACE A 0 -6.931 -7.491 1.834 1.00 0.00 H new HETATM 0 H3 ACE A 0 -5.461 -8.318 2.400 1.00 0.00 H new ATOM 7 N CYS A 1 -5.535 -5.563 0.574 1.00 0.00 N ATOM 8 CA CYS A 1 -4.845 -4.817 -0.543 1.00 0.00 C ATOM 9 C CYS A 1 -3.640 -3.879 -0.147 1.00 0.00 C ATOM 10 O CYS A 1 -2.913 -3.477 -1.060 1.00 0.00 O ATOM 11 CB CYS A 1 -5.986 -4.052 -1.264 1.00 0.00 C ATOM 12 SG CYS A 1 -5.341 -3.052 -2.628 1.00 0.00 S ATOM 0 H CYS A 1 -6.339 -5.077 0.972 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.327 -5.535 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.720 -4.762 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.504 -3.410 -0.552 1.00 0.00 H new ATOM 17 N GLY A 2 -3.375 -3.530 1.134 1.00 0.00 N ATOM 18 CA GLY A 2 -2.386 -2.468 1.463 1.00 0.00 C ATOM 19 C GLY A 2 -1.678 -2.487 2.833 1.00 0.00 C ATOM 20 O GLY A 2 -1.753 -1.495 3.553 1.00 0.00 O ATOM 0 H GLY A 2 -3.821 -3.957 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.613 -2.493 0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.895 -1.508 1.372 1.00 0.00 H new ATOM 24 N ALA A 3 -0.914 -3.538 3.167 1.00 0.00 N ATOM 25 CA ALA A 3 -0.010 -3.538 4.358 1.00 0.00 C ATOM 26 C ALA A 3 1.412 -2.927 4.106 1.00 0.00 C ATOM 27 O ALA A 3 1.913 -2.171 4.939 1.00 0.00 O ATOM 28 CB ALA A 3 0.021 -4.985 4.835 1.00 0.00 C ATOM 0 H ALA A 3 -0.895 -4.408 2.635 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.395 -2.869 5.128 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.666 -5.066 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.988 -5.303 5.098 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.407 -5.622 4.039 1.00 0.00 H new ATOM 34 N GLU A 4 2.083 -3.246 2.987 1.00 0.00 N ATOM 35 CA GLU A 4 3.287 -2.472 2.520 1.00 0.00 C ATOM 36 C GLU A 4 2.947 -0.958 2.198 1.00 0.00 C ATOM 37 O GLU A 4 3.704 -0.036 2.512 1.00 0.00 O ATOM 38 CB GLU A 4 3.871 -3.243 1.338 1.00 0.00 C ATOM 39 CG GLU A 4 5.314 -2.868 0.891 1.00 0.00 C ATOM 40 CD GLU A 4 6.459 -3.215 1.831 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.355 -4.149 2.654 1.00 0.00 O ATOM 42 OE2 GLU A 4 7.501 -2.529 1.781 1.00 0.00 O ATOM 0 H GLU A 4 1.829 -4.026 2.380 1.00 0.00 H new ATOM 0 HA GLU A 4 4.035 -2.397 3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.859 -4.304 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.207 -3.108 0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.506 -3.355 -0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.341 -1.793 0.712 1.00 0.00 H new ATOM 49 N ALA A 5 1.757 -0.714 1.605 1.00 0.00 N ATOM 50 CA ALA A 5 1.145 0.644 1.518 1.00 0.00 C ATOM 51 C ALA A 5 0.921 1.298 2.922 1.00 0.00 C ATOM 52 O ALA A 5 1.321 2.445 3.070 1.00 0.00 O ATOM 53 CB ALA A 5 -0.217 0.450 0.837 1.00 0.00 C ATOM 0 H ALA A 5 1.191 -1.445 1.173 1.00 0.00 H new ATOM 0 HA ALA A 5 1.811 1.309 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.718 1.414 0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.070 0.020 -0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.831 -0.221 1.437 1.00 0.00 H new ATOM 59 N ALA A 6 0.316 0.623 3.925 1.00 0.00 N ATOM 60 CA ALA A 6 0.287 1.102 5.338 1.00 0.00 C ATOM 61 C ALA A 6 1.683 1.380 6.011 1.00 0.00 C ATOM 62 O ALA A 6 1.815 2.386 6.712 1.00 0.00 O ATOM 63 CB ALA A 6 -0.382 -0.025 6.107 1.00 0.00 C ATOM 0 H ALA A 6 -0.165 -0.265 3.786 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.220 2.067 5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.446 0.242 7.162 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.385 -0.189 5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.204 -0.937 5.999 1.00 0.00 H new ATOM 69 N LYS A 7 2.706 0.512 5.802 1.00 0.00 N ATOM 70 CA LYS A 7 4.129 0.810 6.187 1.00 0.00 C ATOM 71 C LYS A 7 4.690 2.151 5.562 1.00 0.00 C ATOM 72 O LYS A 7 5.256 2.983 6.278 1.00 0.00 O ATOM 73 CB LYS A 7 4.848 -0.502 5.764 1.00 0.00 C ATOM 74 CG LYS A 7 6.366 -0.683 6.003 1.00 0.00 C ATOM 75 CD LYS A 7 6.828 -1.881 5.139 1.00 0.00 C ATOM 76 CE LYS A 7 8.296 -2.311 5.271 1.00 0.00 C ATOM 77 NZ LYS A 7 8.546 -3.294 4.179 1.00 0.00 N ATOM 0 H LYS A 7 2.582 -0.403 5.369 1.00 0.00 H new ATOM 0 HA LYS A 7 4.277 1.033 7.244 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.343 -1.323 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.673 -0.634 4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.909 0.221 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.570 -0.869 7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.201 -2.738 5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.639 -1.637 4.094 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.962 -1.453 5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.483 -2.759 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.506 -3.682 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.852 -4.066 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.454 -2.820 3.258 1.00 0.00 H new ATOM 91 N ALA A 8 4.480 2.377 4.249 1.00 0.00 N ATOM 92 CA ALA A 8 4.686 3.699 3.598 1.00 0.00 C ATOM 93 C ALA A 8 3.791 4.868 4.162 1.00 0.00 C ATOM 94 O ALA A 8 4.271 5.982 4.342 1.00 0.00 O ATOM 95 CB ALA A 8 4.360 3.498 2.131 1.00 0.00 C ATOM 0 H ALA A 8 4.163 1.652 3.605 1.00 0.00 H new ATOM 0 HA ALA A 8 5.713 4.011 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.493 4.439 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.026 2.744 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.327 3.166 2.030 1.00 0.00 H new ATOM 101 N HIS A 9 2.487 4.631 4.431 1.00 0.00 N ATOM 102 CA HIS A 9 1.601 5.589 5.167 1.00 0.00 C ATOM 103 C HIS A 9 2.124 6.034 6.589 1.00 0.00 C ATOM 104 O HIS A 9 2.148 7.242 6.847 1.00 0.00 O ATOM 105 CB HIS A 9 0.173 4.980 5.058 1.00 0.00 C ATOM 106 CG HIS A 9 -0.500 4.710 3.680 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.418 3.666 3.495 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.226 5.311 2.462 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.710 3.748 2.117 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.026 4.759 1.527 1.00 0.00 N ATOM 0 H HIS A 9 2.011 3.774 4.149 1.00 0.00 H new ATOM 0 HA HIS A 9 1.594 6.582 4.717 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.194 4.029 5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.495 5.640 5.611 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.784 3.010 4.185 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.504 6.089 2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.391 3.090 1.599 1.00 0.00 H new ATOM 118 N ALA A 10 2.574 5.122 7.476 1.00 0.00 N ATOM 119 CA ALA A 10 3.378 5.480 8.671 1.00 0.00 C ATOM 120 C ALA A 10 4.709 6.267 8.370 1.00 0.00 C ATOM 121 O ALA A 10 4.921 7.344 8.939 1.00 0.00 O ATOM 122 CB ALA A 10 3.638 4.098 9.320 1.00 0.00 C ATOM 0 H ALA A 10 2.394 4.122 7.388 1.00 0.00 H new ATOM 0 HA ALA A 10 2.853 6.186 9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.231 4.227 10.225 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.687 3.630 9.573 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.179 3.463 8.619 1.00 0.00 H new ATOM 128 N LYS A 11 5.559 5.784 7.433 1.00 0.00 N ATOM 129 CA LYS A 11 6.752 6.569 6.953 1.00 0.00 C ATOM 130 C LYS A 11 6.467 8.065 6.553 1.00 0.00 C ATOM 131 O LYS A 11 7.149 8.982 7.038 1.00 0.00 O ATOM 132 CB LYS A 11 7.495 5.767 5.849 1.00 0.00 C ATOM 133 CG LYS A 11 8.794 6.394 5.265 1.00 0.00 C ATOM 134 CD LYS A 11 10.100 6.308 6.099 1.00 0.00 C ATOM 135 CE LYS A 11 10.206 7.042 7.456 1.00 0.00 C ATOM 136 NZ LYS A 11 9.936 8.503 7.372 1.00 0.00 N ATOM 0 H LYS A 11 5.455 4.870 6.992 1.00 0.00 H new ATOM 0 HA LYS A 11 7.411 6.685 7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.746 4.787 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.800 5.602 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.985 5.922 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.594 7.448 5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.295 5.252 6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.910 6.675 5.469 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.504 6.592 8.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.205 6.890 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.413 8.990 8.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.294 8.871 6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.911 8.671 7.432 1.00 0.00 H new ATOM 150 N ALA A 12 5.424 8.287 5.739 1.00 0.00 N ATOM 151 CA ALA A 12 4.872 9.625 5.464 1.00 0.00 C ATOM 152 C ALA A 12 4.459 10.398 6.763 1.00 0.00 C ATOM 153 O ALA A 12 5.202 11.279 7.201 1.00 0.00 O ATOM 154 CB ALA A 12 3.721 9.434 4.450 1.00 0.00 C ATOM 0 H ALA A 12 4.935 7.538 5.249 1.00 0.00 H new ATOM 0 HA ALA A 12 5.634 10.273 5.031 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.279 10.402 4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.111 8.982 3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.960 8.783 4.881 1.00 0.00 H new ATOM 160 N ALA A 13 3.350 10.044 7.432 1.00 0.00 N ATOM 161 CA ALA A 13 2.996 10.524 8.799 1.00 0.00 C ATOM 162 C ALA A 13 4.108 10.614 9.913 1.00 0.00 C ATOM 163 O ALA A 13 3.888 11.278 10.928 1.00 0.00 O ATOM 164 CB ALA A 13 1.879 9.551 9.227 1.00 0.00 C ATOM 0 H ALA A 13 2.656 9.407 7.042 1.00 0.00 H new ATOM 0 HA ALA A 13 2.739 11.580 8.719 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.536 9.809 10.229 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.046 9.623 8.528 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.265 8.532 9.227 1.00 0.00 H new ATOM 170 N GLU A 14 5.280 9.990 9.702 1.00 0.00 N ATOM 171 CA GLU A 14 6.481 10.192 10.579 1.00 0.00 C ATOM 172 C GLU A 14 7.265 11.477 10.155 1.00 0.00 C ATOM 173 O GLU A 14 7.356 12.433 10.929 1.00 0.00 O ATOM 174 CB GLU A 14 7.288 8.868 10.609 1.00 0.00 C ATOM 175 CG GLU A 14 8.635 8.879 11.403 1.00 0.00 C ATOM 176 CD GLU A 14 9.876 8.645 10.564 1.00 0.00 C ATOM 177 OE1 GLU A 14 10.302 9.568 9.838 1.00 0.00 O ATOM 178 OE2 GLU A 14 10.348 7.495 10.487 1.00 0.00 O ATOM 0 H GLU A 14 5.436 9.337 8.934 1.00 0.00 H new ATOM 0 HA GLU A 14 6.207 10.398 11.614 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.651 8.092 11.033 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.503 8.578 9.580 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.733 9.839 11.909 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.589 8.114 12.178 1.00 0.00 H new ATOM 185 N ALA A 15 7.770 11.532 8.912 1.00 0.00 N ATOM 186 CA ALA A 15 8.292 12.793 8.318 1.00 0.00 C ATOM 187 C ALA A 15 7.174 13.526 7.492 1.00 0.00 C ATOM 188 O ALA A 15 7.383 13.908 6.339 1.00 0.00 O ATOM 189 CB ALA A 15 9.423 12.288 7.430 1.00 0.00 C ATOM 0 H ALA A 15 7.832 10.724 8.292 1.00 0.00 H new ATOM 0 HA ALA A 15 8.623 13.529 9.051 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.896 13.132 6.928 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.161 11.769 8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.022 11.602 6.685 1.00 0.00 H new ATOM 195 N GLY A 16 6.051 13.829 8.173 1.00 0.00 N ATOM 196 CA GLY A 16 4.712 14.209 7.573 1.00 0.00 C ATOM 197 C GLY A 16 4.613 14.525 6.059 1.00 0.00 C ATOM 198 O GLY A 16 4.601 15.630 5.521 1.00 0.00 O ATOM 0 H GLY A 16 6.028 13.822 9.193 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.018 13.395 7.782 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.349 15.084 8.113 1.00 0.00 H new ATOM 202 N CYS A 17 4.589 13.330 5.478 1.00 0.00 N ATOM 203 CA CYS A 17 4.769 12.965 4.055 1.00 0.00 C ATOM 204 C CYS A 17 6.002 13.599 3.365 1.00 0.00 C ATOM 205 O CYS A 17 6.321 13.385 2.192 1.00 0.00 O ATOM 206 CB CYS A 17 3.465 13.158 3.257 1.00 0.00 C ATOM 207 SG CYS A 17 3.047 14.901 3.023 1.00 0.00 S ATOM 0 H CYS A 17 4.426 12.496 6.043 1.00 0.00 H new ATOM 0 HA CYS A 17 5.003 11.900 4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.564 12.678 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.648 12.658 3.777 1.00 0.00 H new HETATM 212 N NH2 A 18 6.680 14.417 4.142 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -10.396 0.129 -4.703 1.00 0.00 C HETATM 217 O ACE B 0 -11.241 -0.610 -5.191 1.00 0.00 O HETATM 218 CH3 ACE B 0 -10.678 1.618 -4.570 1.00 0.00 C HETATM 0 H1 ACE B 0 -10.628 1.905 -3.520 1.00 0.00 H new HETATM 0 H2 ACE B 0 -9.936 2.181 -5.136 1.00 0.00 H new HETATM 0 H3 ACE B 0 -11.673 1.836 -4.959 1.00 0.00 H new ATOM 222 N CYS B 1 -9.251 -0.439 -4.341 1.00 0.00 N ATOM 223 CA CYS B 1 -8.071 0.308 -3.780 1.00 0.00 C ATOM 224 C CYS B 1 -7.078 0.974 -4.810 1.00 0.00 C ATOM 225 O CYS B 1 -6.345 1.880 -4.414 1.00 0.00 O ATOM 226 CB CYS B 1 -7.380 -0.701 -2.838 1.00 0.00 C ATOM 227 SG CYS B 1 -6.840 -2.214 -3.666 1.00 0.00 S ATOM 0 H CYS B 1 -9.088 -1.443 -4.420 1.00 0.00 H new ATOM 0 HA CYS B 1 -8.431 1.202 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -6.517 -0.222 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -8.067 -0.963 -2.033 1.00 0.00 H new ATOM 232 N GLY B 2 -7.055 0.597 -6.110 1.00 0.00 N ATOM 233 CA GLY B 2 -6.234 1.303 -7.148 1.00 0.00 C ATOM 234 C GLY B 2 -6.630 2.745 -7.571 1.00 0.00 C ATOM 235 O GLY B 2 -5.755 3.577 -7.803 1.00 0.00 O ATOM 0 H GLY B 2 -7.592 -0.190 -6.475 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -5.206 1.337 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.236 0.685 -8.046 1.00 0.00 H new ATOM 239 N ALA B 3 -7.926 3.057 -7.707 1.00 0.00 N ATOM 240 CA ALA B 3 -8.391 4.461 -7.878 1.00 0.00 C ATOM 241 C ALA B 3 -8.369 5.341 -6.583 1.00 0.00 C ATOM 242 O ALA B 3 -8.015 6.514 -6.708 1.00 0.00 O ATOM 243 CB ALA B 3 -9.771 4.358 -8.515 1.00 0.00 C ATOM 0 H ALA B 3 -8.677 2.367 -7.703 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.690 5.004 -8.512 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.176 5.358 -8.670 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.692 3.846 -9.474 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.434 3.797 -7.857 1.00 0.00 H new ATOM 249 N GLU B 4 -8.707 4.835 -5.366 1.00 0.00 N ATOM 250 CA GLU B 4 -8.421 5.577 -4.090 1.00 0.00 C ATOM 251 C GLU B 4 -6.907 5.870 -3.909 1.00 0.00 C ATOM 252 O GLU B 4 -6.540 6.994 -3.577 1.00 0.00 O ATOM 253 CB GLU B 4 -9.036 4.893 -2.844 1.00 0.00 C ATOM 254 CG GLU B 4 -8.795 5.621 -1.476 1.00 0.00 C ATOM 255 CD GLU B 4 -9.169 7.096 -1.378 1.00 0.00 C ATOM 256 OE1 GLU B 4 -10.379 7.382 -1.413 1.00 0.00 O ATOM 257 OE2 GLU B 4 -8.296 7.975 -1.294 1.00 0.00 O ATOM 0 H GLU B 4 -9.169 3.935 -5.234 1.00 0.00 H new ATOM 0 HA GLU B 4 -8.922 6.541 -4.183 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.111 4.798 -2.999 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -8.634 3.883 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -9.351 5.083 -0.708 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -7.738 5.527 -1.229 1.00 0.00 H new ATOM 264 N ALA B 5 -6.023 4.894 -4.180 1.00 0.00 N ATOM 265 CA ALA B 5 -4.573 5.182 -4.361 1.00 0.00 C ATOM 266 C ALA B 5 -4.344 6.352 -5.354 1.00 0.00 C ATOM 267 O ALA B 5 -3.828 7.373 -4.919 1.00 0.00 O ATOM 268 CB ALA B 5 -3.913 3.928 -4.944 1.00 0.00 C ATOM 0 H ALA B 5 -6.273 3.910 -4.279 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.149 5.459 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -2.848 4.111 -5.087 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.049 3.093 -4.257 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.372 3.687 -5.903 1.00 0.00 H new ATOM 274 N ALA B 6 -4.797 6.264 -6.614 1.00 0.00 N ATOM 275 CA ALA B 6 -4.483 7.288 -7.619 1.00 0.00 C ATOM 276 C ALA B 6 -4.940 8.767 -7.268 1.00 0.00 C ATOM 277 O ALA B 6 -4.130 9.696 -7.227 1.00 0.00 O ATOM 278 CB ALA B 6 -5.187 6.783 -8.873 1.00 0.00 C ATOM 0 H ALA B 6 -5.378 5.500 -6.958 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.402 7.396 -7.712 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.015 7.481 -9.693 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.793 5.803 -9.142 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.257 6.703 -8.682 1.00 0.00 H new ATOM 284 N LYS B 7 -6.247 8.917 -6.955 1.00 0.00 N ATOM 285 CA LYS B 7 -6.886 10.132 -6.368 1.00 0.00 C ATOM 286 C LYS B 7 -6.180 10.684 -5.092 1.00 0.00 C ATOM 287 O LYS B 7 -5.768 11.840 -5.099 1.00 0.00 O ATOM 288 CB LYS B 7 -8.352 9.647 -6.076 1.00 0.00 C ATOM 289 CG LYS B 7 -9.304 10.562 -5.250 1.00 0.00 C ATOM 290 CD LYS B 7 -10.115 9.731 -4.223 1.00 0.00 C ATOM 291 CE LYS B 7 -10.814 10.572 -3.144 1.00 0.00 C ATOM 292 NZ LYS B 7 -11.466 9.637 -2.186 1.00 0.00 N ATOM 0 H LYS B 7 -6.920 8.166 -7.109 1.00 0.00 H new ATOM 0 HA LYS B 7 -6.828 10.984 -7.045 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.832 9.456 -7.036 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.284 8.691 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -8.723 11.323 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.986 11.084 -5.921 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -10.866 9.148 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -9.446 9.021 -3.737 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -10.093 11.206 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.554 11.233 -3.595 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.664 10.135 -1.295 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.357 9.288 -2.593 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -10.833 8.833 -2.000 1.00 0.00 H new ATOM 306 N ALA B 8 -6.027 9.899 -4.011 1.00 0.00 N ATOM 307 CA ALA B 8 -5.156 10.273 -2.869 1.00 0.00 C ATOM 308 C ALA B 8 -3.681 10.663 -3.186 1.00 0.00 C ATOM 309 O ALA B 8 -3.067 11.403 -2.420 1.00 0.00 O ATOM 310 CB ALA B 8 -5.028 9.031 -2.018 1.00 0.00 C ATOM 0 H ALA B 8 -6.494 8.999 -3.899 1.00 0.00 H new ATOM 0 HA ALA B 8 -5.630 11.152 -2.432 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.395 9.244 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.015 8.722 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.581 8.230 -2.608 1.00 0.00 H new ATOM 316 N HIS B 9 -3.069 10.055 -4.220 1.00 0.00 N ATOM 317 CA HIS B 9 -1.651 10.324 -4.583 1.00 0.00 C ATOM 318 C HIS B 9 -1.530 11.739 -5.236 1.00 0.00 C ATOM 319 O HIS B 9 -0.766 12.553 -4.712 1.00 0.00 O ATOM 320 CB HIS B 9 -1.182 9.031 -5.290 1.00 0.00 C ATOM 321 CG HIS B 9 -1.059 7.781 -4.380 1.00 0.00 C ATOM 322 ND1 HIS B 9 -0.928 6.516 -4.950 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.294 7.683 -2.996 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.021 5.684 -3.825 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.195 6.383 -2.677 1.00 0.00 N ATOM 0 H HIS B 9 -3.529 9.373 -4.823 1.00 0.00 H new ATOM 0 HA HIS B 9 -0.925 10.466 -3.782 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -1.880 8.805 -6.096 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.213 9.221 -5.751 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -0.798 6.262 -5.929 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.512 8.497 -2.321 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.961 4.607 -3.869 1.00 0.00 H new ATOM 333 N ALA B 10 -2.350 12.045 -6.262 1.00 0.00 N ATOM 334 CA ALA B 10 -2.592 13.427 -6.747 1.00 0.00 C ATOM 335 C ALA B 10 -3.009 14.473 -5.638 1.00 0.00 C ATOM 336 O ALA B 10 -2.371 15.518 -5.496 1.00 0.00 O ATOM 337 CB ALA B 10 -3.734 13.187 -7.776 1.00 0.00 C ATOM 0 H ALA B 10 -2.868 11.338 -6.784 1.00 0.00 H new ATOM 0 HA ALA B 10 -1.687 13.886 -7.145 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.024 14.137 -8.226 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.386 12.508 -8.555 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -4.594 12.748 -7.270 1.00 0.00 H new ATOM 343 N LYS B 11 -4.036 14.147 -4.826 1.00 0.00 N ATOM 344 CA LYS B 11 -4.533 15.024 -3.715 1.00 0.00 C ATOM 345 C LYS B 11 -3.486 15.362 -2.596 1.00 0.00 C ATOM 346 O LYS B 11 -3.393 16.506 -2.144 1.00 0.00 O ATOM 347 CB LYS B 11 -5.801 14.300 -3.187 1.00 0.00 C ATOM 348 CG LYS B 11 -6.610 15.036 -2.090 1.00 0.00 C ATOM 349 CD LYS B 11 -6.679 14.202 -0.794 1.00 0.00 C ATOM 350 CE LYS B 11 -7.338 14.971 0.355 1.00 0.00 C ATOM 351 NZ LYS B 11 -7.074 14.262 1.632 1.00 0.00 N ATOM 0 H LYS B 11 -4.552 13.271 -4.912 1.00 0.00 H new ATOM 0 HA LYS B 11 -4.751 16.024 -4.089 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.464 14.113 -4.032 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.501 13.328 -2.796 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.149 16.001 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.619 15.236 -2.451 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.238 13.286 -0.983 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.672 13.906 -0.500 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -6.945 15.987 0.401 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.412 15.052 0.186 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -7.655 14.679 2.387 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.314 13.256 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.068 14.353 1.878 1.00 0.00 H new ATOM 365 N ALA B 12 -2.713 14.358 -2.149 1.00 0.00 N ATOM 366 CA ALA B 12 -1.520 14.572 -1.302 1.00 0.00 C ATOM 367 C ALA B 12 -0.439 15.424 -2.057 1.00 0.00 C ATOM 368 O ALA B 12 -0.275 16.585 -1.739 1.00 0.00 O ATOM 369 CB ALA B 12 -1.065 13.190 -0.801 1.00 0.00 C ATOM 0 H ALA B 12 -2.894 13.377 -2.362 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.735 15.177 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.184 13.304 -0.170 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.867 12.730 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.821 12.556 -1.654 1.00 0.00 H new ATOM 375 N ALA B 13 0.244 14.938 -3.089 1.00 0.00 N ATOM 376 CA ALA B 13 1.095 15.768 -4.022 1.00 0.00 C ATOM 377 C ALA B 13 0.711 17.282 -4.338 1.00 0.00 C ATOM 378 O ALA B 13 1.581 18.128 -4.551 1.00 0.00 O ATOM 379 CB ALA B 13 1.158 14.900 -5.289 1.00 0.00 C ATOM 0 H ALA B 13 0.241 13.947 -3.329 1.00 0.00 H new ATOM 0 HA ALA B 13 2.041 15.971 -3.520 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.757 15.405 -6.047 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.612 13.939 -5.049 1.00 0.00 H new ATOM 0 HB3 ALA B 13 0.150 14.740 -5.671 1.00 0.00 H new ATOM 385 N GLU B 14 -0.599 17.555 -4.355 1.00 0.00 N ATOM 386 CA GLU B 14 -1.220 18.915 -4.348 1.00 0.00 C ATOM 387 C GLU B 14 -1.178 19.585 -2.908 1.00 0.00 C ATOM 388 O GLU B 14 -0.344 20.462 -2.664 1.00 0.00 O ATOM 389 CB GLU B 14 -2.653 18.692 -4.938 1.00 0.00 C ATOM 390 CG GLU B 14 -3.668 19.876 -4.904 1.00 0.00 C ATOM 391 CD GLU B 14 -5.131 19.455 -4.835 1.00 0.00 C ATOM 392 OE1 GLU B 14 -5.530 18.829 -3.825 1.00 0.00 O ATOM 393 OE2 GLU B 14 -5.888 19.747 -5.781 1.00 0.00 O ATOM 0 H GLU B 14 -1.298 16.813 -4.375 1.00 0.00 H new ATOM 0 HA GLU B 14 -0.675 19.640 -4.952 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.539 18.384 -5.977 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.104 17.855 -4.405 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.444 20.505 -4.043 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.521 20.489 -5.793 1.00 0.00 H new ATOM 400 N ALA B 15 -2.071 19.203 -1.966 1.00 0.00 N ATOM 401 CA ALA B 15 -2.112 19.759 -0.574 1.00 0.00 C ATOM 402 C ALA B 15 -1.198 19.055 0.505 1.00 0.00 C ATOM 403 O ALA B 15 -0.584 19.717 1.346 1.00 0.00 O ATOM 404 CB ALA B 15 -3.605 19.768 -0.189 1.00 0.00 C ATOM 0 H ALA B 15 -2.789 18.500 -2.140 1.00 0.00 H new ATOM 0 HA ALA B 15 -1.667 20.754 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.718 20.163 0.821 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.157 20.396 -0.888 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -3.997 18.751 -0.227 1.00 0.00 H new ATOM 410 N GLY B 16 -1.186 17.714 0.523 1.00 0.00 N ATOM 411 CA GLY B 16 -0.195 16.884 1.263 1.00 0.00 C ATOM 412 C GLY B 16 1.223 16.858 0.634 1.00 0.00 C ATOM 413 O GLY B 16 1.809 17.888 0.303 1.00 0.00 O ATOM 0 H GLY B 16 -1.873 17.155 0.017 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.118 17.257 2.284 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -0.570 15.862 1.324 1.00 0.00 H new ATOM 417 N CYS B 17 1.742 15.634 0.440 1.00 0.00 N ATOM 418 CA CYS B 17 2.930 15.344 -0.387 1.00 0.00 C ATOM 419 C CYS B 17 3.110 13.790 -0.605 1.00 0.00 C ATOM 420 O CYS B 17 2.310 12.947 -0.206 1.00 0.00 O ATOM 421 CB CYS B 17 4.182 16.050 0.200 1.00 0.00 C ATOM 422 SG CYS B 17 4.472 15.873 1.986 1.00 0.00 S ATOM 0 H CYS B 17 1.339 14.798 0.863 1.00 0.00 H new ATOM 0 HA CYS B 17 2.786 15.759 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS B 17 5.060 15.673 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS B 17 4.108 17.114 -0.027 1.00 0.00 H new HETATM 427 N NH2 B 18 4.140 13.319 -1.278 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.194 5.523 -0.609 1.00 0.00 CO HETATM 432 C PC3 A 20 -3.710 8.572 1.283 1.00 0.00 C HETATM 433 C1 PC3 A 20 -4.704 7.553 0.995 1.00 0.00 C HETATM 434 C2A PC3 A 20 -3.980 6.510 0.335 1.00 0.00 C HETATM 435 N2B PC3 A 20 -2.630 6.760 0.208 1.00 0.00 N HETATM 436 C2C PC3 A 20 -2.493 8.017 0.774 1.00 0.00 C HETATM 437 CA PC3 A 20 -4.570 5.286 -0.166 1.00 0.00 C HETATM 438 C4C PC3 A 20 -3.938 4.108 -0.734 1.00 0.00 C HETATM 439 C2 PC3 A 20 -4.629 2.899 -1.060 1.00 0.00 C HETATM 440 C3 PC3 A 20 -3.612 2.057 -1.674 1.00 0.00 C HETATM 441 C4A PC3 A 20 -2.409 2.813 -1.558 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.585 4.067 -1.003 1.00 0.00 N HETATM 443 CB PC3 A 20 -1.096 2.341 -1.963 1.00 0.00 C HETATM 444 C6C PC3 A 20 0.187 2.975 -1.786 1.00 0.00 C HETATM 445 C4 PC3 A 20 1.424 2.378 -2.136 1.00 0.00 C HETATM 446 C5 PC3 A 20 2.412 3.356 -1.757 1.00 0.00 C HETATM 447 C6A PC3 A 20 1.668 4.455 -1.282 1.00 0.00 C HETATM 448 N6B PC3 A 20 0.305 4.246 -1.256 1.00 0.00 N HETATM 449 CC PC3 A 20 2.266 5.696 -0.863 1.00 0.00 C HETATM 450 C8C PC3 A 20 1.632 6.880 -0.323 1.00 0.00 C HETATM 451 C6 PC3 A 20 2.331 8.059 0.079 1.00 0.00 C HETATM 452 C7 PC3 A 20 1.299 8.923 0.614 1.00 0.00 C HETATM 453 C8A PC3 A 20 0.092 8.191 0.442 1.00 0.00 C HETATM 454 N8B PC3 A 20 0.261 6.950 -0.148 1.00 0.00 N HETATM 455 CD PC3 A 20 -1.211 8.675 0.841 1.00 0.00 C HETATM 456 C8 PC3 A 20 -3.780 0.603 -2.137 1.00 0.00 C HETATM 457 C9 PC3 A 20 -6.185 7.626 1.362 1.00 0.00 C HETATM 458 C10 PC3 A 20 1.479 10.275 1.304 1.00 0.00 C HETATM 459 C11 PC3 A 20 3.913 3.305 -1.937 1.00 0.00 C HETATM 460 C12 PC3 A 20 -6.016 2.434 -0.544 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -6.315 2.566 0.990 1.00 0.00 C HETATM 462 C14 PC3 A 20 -3.941 9.864 2.064 1.00 0.00 C HETATM 463 C15 PC3 A 20 -4.375 11.028 1.155 1.00 0.00 C HETATM 464 C16 PC3 A 20 3.842 8.342 0.076 1.00 0.00 C HETATM 465 C17 PC3 A 20 4.625 7.559 1.162 1.00 0.00 C HETATM 466 C18 PC3 A 20 1.650 1.126 -2.973 1.00 0.00 C HETATM 467 C19 PC3 A 20 1.518 1.446 -4.489 1.00 0.00 C HETATM 468 C21 PC3 A 20 -4.877 12.230 1.926 1.00 0.00 C HETATM 469 O1 PC3 A 20 -5.831 12.071 2.710 1.00 0.00 O HETATM 470 O2 PC3 A 20 -4.444 13.361 1.645 1.00 0.00 O HETATM 471 C22 PC3 A 20 -5.133 2.487 1.964 1.00 0.00 C HETATM 472 O3 PC3 A 20 -4.719 3.559 2.459 1.00 0.00 O HETATM 473 O22 PC3 A 20 -4.449 1.445 2.023 1.00 0.00 O HETATM 474 C23 PC3 A 20 1.371 2.918 -4.877 1.00 0.00 C HETATM 475 O23 PC3 A 20 1.194 3.761 -3.952 1.00 0.00 O HETATM 476 O4 PC3 A 20 1.266 3.240 -6.071 1.00 0.00 O HETATM 477 C24 PC3 A 20 5.866 8.222 1.760 1.00 0.00 C HETATM 478 O5 PC3 A 20 6.512 7.545 2.588 1.00 0.00 O HETATM 479 O6 PC3 A 20 6.165 9.394 1.469 1.00 0.00 O HETATM 0 HO32 PC3 A 20 1.451 4.652 -4.268 1.00 0.00 H new HETATM 0 HO22 PC3 A 20 -3.734 1.560 2.683 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -6.817 3.520 1.151 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -7.023 1.783 1.261 1.00 0.00 H new HETATM 0 H192 PC3 A 20 0.654 0.906 -4.875 1.00 0.00 H new HETATM 0 H191 PC3 A 20 2.396 1.048 -4.997 1.00 0.00 H new HETATM 0 H182 PC3 A 20 2.640 0.719 -2.767 1.00 0.00 H new HETATM 0 H181 PC3 A 20 0.926 0.360 -2.694 1.00 0.00 H new HETATM 0 H172 PC3 A 20 3.937 7.338 1.978 1.00 0.00 H new HETATM 0 H171 PC3 A 20 4.929 6.604 0.733 1.00 0.00 H new HETATM 0 H162 PC3 A 20 4.248 8.091 -0.904 1.00 0.00 H new HETATM 0 H161 PC3 A 20 4.003 9.410 0.224 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -3.532 11.329 0.533 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -5.160 10.682 0.482 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -4.705 9.695 2.823 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -3.025 10.137 2.588 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -6.778 2.998 -1.082 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -6.140 1.387 -0.819 1.00 0.00 H new HETATM 0 H113 PC3 A 20 4.314 2.441 -1.408 1.00 0.00 H new HETATM 0 H112 PC3 A 20 4.150 3.223 -2.998 1.00 0.00 H new HETATM 0 H111 PC3 A 20 4.359 4.215 -1.535 1.00 0.00 H new HETATM 0 H103 PC3 A 20 2.095 10.150 2.194 1.00 0.00 H new HETATM 0 H102 PC3 A 20 1.966 10.970 0.620 1.00 0.00 H new HETATM 0 H101 PC3 A 20 0.504 10.670 1.590 1.00 0.00 H new HETATM 0 HD PC3 A 20 -1.227 9.684 1.252 1.00 0.00 H new HETATM 0 HC PC3 A 20 3.350 5.752 -0.967 1.00 0.00 H new HETATM 0 HB PC3 A 20 -1.078 1.376 -2.470 1.00 0.00 H new HETATM 0 HA PC3 A 20 -5.658 5.242 -0.108 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -6.288 7.714 2.444 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -6.636 8.495 0.883 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -6.689 6.721 1.022 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -4.060 -0.019 -1.287 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -4.560 0.551 -2.897 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -2.840 0.244 -2.556 1.00 0.00 H new