USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 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 HO2 : A 20 PC3 O2 : A 20 PC3 C21 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= 1.21 (180deg=0.851) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= 0.122! (180deg=-0.602!) USER MOD Single : A 20 PC3 O22 : rot -140:sc= -1.28 USER MOD Single : A 20 PC3 O6 : rot 70:sc= 2.5 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ -134:sc= 0.681 (180deg=-1.15) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.204 -3.494 -0.665 1.00 0.00 C HETATM 2 O ACE A 0 0.337 -2.455 -0.305 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.619 -4.724 -0.980 1.00 0.00 C HETATM 0 H1 ACE A 0 0.323 -5.539 -0.319 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.452 -5.018 -2.016 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.676 -4.502 -0.832 1.00 0.00 H new ATOM 7 N CYS A 1 -1.519 -3.646 -0.784 1.00 0.00 N ATOM 8 CA CYS A 1 -2.462 -2.488 -0.560 1.00 0.00 C ATOM 9 C CYS A 1 -2.882 -2.173 0.925 1.00 0.00 C ATOM 10 O CYS A 1 -3.262 -1.025 1.176 1.00 0.00 O ATOM 11 CB CYS A 1 -3.663 -2.741 -1.505 1.00 0.00 C ATOM 12 SG CYS A 1 -4.899 -1.437 -1.298 1.00 0.00 S ATOM 0 H CYS A 1 -1.975 -4.525 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.933 -1.564 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.322 -2.769 -2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.108 -3.712 -1.289 1.00 0.00 H new ATOM 17 N GLY A 2 -2.802 -3.101 1.905 1.00 0.00 N ATOM 18 CA GLY A 2 -3.170 -2.804 3.319 1.00 0.00 C ATOM 19 C GLY A 2 -1.979 -2.537 4.266 1.00 0.00 C ATOM 20 O GLY A 2 -1.792 -1.402 4.697 1.00 0.00 O ATOM 0 H GLY A 2 -2.488 -4.059 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.826 -1.934 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.745 -3.642 3.712 1.00 0.00 H new ATOM 24 N ALA A 3 -1.194 -3.567 4.641 1.00 0.00 N ATOM 25 CA ALA A 3 -0.058 -3.404 5.591 1.00 0.00 C ATOM 26 C ALA A 3 1.294 -2.883 5.010 1.00 0.00 C ATOM 27 O ALA A 3 1.964 -2.094 5.678 1.00 0.00 O ATOM 28 CB ALA A 3 0.087 -4.753 6.279 1.00 0.00 C ATOM 0 H ALA A 3 -1.320 -4.522 4.305 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.302 -2.591 6.275 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.907 -4.710 6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.838 -4.997 6.801 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.296 -5.521 5.534 1.00 0.00 H new ATOM 34 N GLU A 4 1.724 -3.304 3.809 1.00 0.00 N ATOM 35 CA GLU A 4 2.850 -2.637 3.087 1.00 0.00 C ATOM 36 C GLU A 4 2.599 -1.109 2.782 1.00 0.00 C ATOM 37 O GLU A 4 3.466 -0.261 3.022 1.00 0.00 O ATOM 38 CB GLU A 4 3.131 -3.429 1.804 1.00 0.00 C ATOM 39 CG GLU A 4 3.909 -4.770 1.937 1.00 0.00 C ATOM 40 CD GLU A 4 5.363 -4.606 2.323 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.162 -4.178 1.465 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.705 -4.798 3.505 1.00 0.00 O ATOM 0 H GLU A 4 1.320 -4.097 3.310 1.00 0.00 H new ATOM 0 HA GLU A 4 3.722 -2.644 3.741 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.175 -3.642 1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.690 -2.783 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.414 -5.392 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.854 -5.305 0.989 1.00 0.00 H new ATOM 49 N ALA A 5 1.382 -0.796 2.302 1.00 0.00 N ATOM 50 CA ALA A 5 0.864 0.597 2.212 1.00 0.00 C ATOM 51 C ALA A 5 0.826 1.340 3.577 1.00 0.00 C ATOM 52 O ALA A 5 1.287 2.475 3.629 1.00 0.00 O ATOM 53 CB ALA A 5 -0.558 0.446 1.661 1.00 0.00 C ATOM 0 H ALA A 5 0.723 -1.497 1.963 1.00 0.00 H new ATOM 0 HA ALA A 5 1.520 1.200 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.016 1.430 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.520 -0.036 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.150 -0.163 2.344 1.00 0.00 H new ATOM 59 N ALA A 6 0.286 0.756 4.665 1.00 0.00 N ATOM 60 CA ALA A 6 0.446 1.315 6.034 1.00 0.00 C ATOM 61 C ALA A 6 1.922 1.538 6.524 1.00 0.00 C ATOM 62 O ALA A 6 2.165 2.559 7.164 1.00 0.00 O ATOM 63 CB ALA A 6 -0.166 0.274 6.945 1.00 0.00 C ATOM 0 H ALA A 6 -0.265 -0.102 4.629 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.012 2.304 6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.091 0.607 7.980 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.215 0.134 6.684 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.366 -0.670 6.828 1.00 0.00 H new ATOM 69 N LYS A 7 2.877 0.613 6.247 1.00 0.00 N ATOM 70 CA LYS A 7 4.340 0.866 6.466 1.00 0.00 C ATOM 71 C LYS A 7 4.890 2.144 5.738 1.00 0.00 C ATOM 72 O LYS A 7 5.582 2.958 6.353 1.00 0.00 O ATOM 73 CB LYS A 7 5.034 -0.479 6.095 1.00 0.00 C ATOM 74 CG LYS A 7 6.578 -0.506 5.906 1.00 0.00 C ATOM 75 CD LYS A 7 6.999 -0.456 4.414 1.00 0.00 C ATOM 76 CE LYS A 7 6.740 -1.782 3.660 1.00 0.00 C ATOM 77 NZ LYS A 7 6.411 -1.553 2.226 1.00 0.00 N ATOM 0 H LYS A 7 2.670 -0.313 5.873 1.00 0.00 H new ATOM 0 HA LYS A 7 4.559 1.132 7.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.785 -1.202 6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.583 -0.837 5.169 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.019 0.340 6.432 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.980 -1.410 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.456 0.348 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.059 -0.211 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.622 -2.419 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.920 -2.317 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.445 -2.457 1.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.457 -1.147 2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.102 -0.895 1.812 1.00 0.00 H new ATOM 91 N ALA A 8 4.566 2.325 4.451 1.00 0.00 N ATOM 92 CA ALA A 8 4.782 3.604 3.727 1.00 0.00 C ATOM 93 C ALA A 8 4.029 4.858 4.310 1.00 0.00 C ATOM 94 O ALA A 8 4.630 5.925 4.461 1.00 0.00 O ATOM 95 CB ALA A 8 4.295 3.346 2.316 1.00 0.00 C ATOM 0 H ALA A 8 4.147 1.595 3.875 1.00 0.00 H new ATOM 0 HA ALA A 8 5.837 3.866 3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.422 4.248 1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.872 2.533 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.240 3.072 2.340 1.00 0.00 H new ATOM 101 N HIS A 9 2.724 4.726 4.636 1.00 0.00 N ATOM 102 CA HIS A 9 1.937 5.764 5.367 1.00 0.00 C ATOM 103 C HIS A 9 2.553 6.204 6.751 1.00 0.00 C ATOM 104 O HIS A 9 2.785 7.405 6.924 1.00 0.00 O ATOM 105 CB HIS A 9 0.471 5.237 5.335 1.00 0.00 C ATOM 106 CG HIS A 9 -0.278 4.990 3.992 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.250 3.982 3.872 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.024 5.550 2.746 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.585 4.040 2.501 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.878 5.001 1.864 1.00 0.00 N ATOM 0 H HIS A 9 2.178 3.897 4.402 1.00 0.00 H new ATOM 0 HA HIS A 9 1.967 6.744 4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.462 4.293 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.131 5.942 5.908 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.621 3.364 4.594 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.727 6.294 2.525 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.312 3.400 2.023 1.00 0.00 H new ATOM 118 N ALA A 10 2.875 5.281 7.682 1.00 0.00 N ATOM 119 CA ALA A 10 3.738 5.564 8.851 1.00 0.00 C ATOM 120 C ALA A 10 5.130 6.197 8.524 1.00 0.00 C ATOM 121 O ALA A 10 5.437 7.249 9.077 1.00 0.00 O ATOM 122 CB ALA A 10 3.890 4.179 9.521 1.00 0.00 C ATOM 0 H ALA A 10 2.544 4.317 7.645 1.00 0.00 H new ATOM 0 HA ALA A 10 3.284 6.327 9.483 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.517 4.271 10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.908 3.804 9.809 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.352 3.484 8.820 1.00 0.00 H new ATOM 128 N LYS A 11 5.925 5.636 7.584 1.00 0.00 N ATOM 129 CA LYS A 11 7.233 6.259 7.168 1.00 0.00 C ATOM 130 C LYS A 11 7.168 7.792 6.801 1.00 0.00 C ATOM 131 O LYS A 11 7.978 8.608 7.272 1.00 0.00 O ATOM 132 CB LYS A 11 7.849 5.366 6.051 1.00 0.00 C ATOM 133 CG LYS A 11 9.258 5.768 5.546 1.00 0.00 C ATOM 134 CD LYS A 11 10.394 5.561 6.582 1.00 0.00 C ATOM 135 CE LYS A 11 11.382 6.739 6.706 1.00 0.00 C ATOM 136 NZ LYS A 11 10.783 7.818 7.541 1.00 0.00 N ATOM 0 H LYS A 11 5.702 4.768 7.098 1.00 0.00 H new ATOM 0 HA LYS A 11 7.893 6.278 8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.898 4.342 6.421 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.168 5.366 5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.489 5.189 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.239 6.817 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.946 5.377 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.952 4.664 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.315 6.397 7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.626 7.126 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.538 8.427 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.136 8.388 6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.256 7.394 8.331 1.00 0.00 H new ATOM 150 N ALA A 12 6.163 8.151 5.984 1.00 0.00 N ATOM 151 CA ALA A 12 5.775 9.551 5.732 1.00 0.00 C ATOM 152 C ALA A 12 5.360 10.316 7.045 1.00 0.00 C ATOM 153 O ALA A 12 6.179 11.076 7.569 1.00 0.00 O ATOM 154 CB ALA A 12 4.704 9.475 4.619 1.00 0.00 C ATOM 0 H ALA A 12 5.593 7.474 5.476 1.00 0.00 H new ATOM 0 HA ALA A 12 6.607 10.167 5.390 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.363 10.481 4.373 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.134 9.011 3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.860 8.880 4.967 1.00 0.00 H new ATOM 160 N ALA A 13 4.169 10.092 7.630 1.00 0.00 N ATOM 161 CA ALA A 13 3.786 10.575 8.996 1.00 0.00 C ATOM 162 C ALA A 13 4.811 10.506 10.197 1.00 0.00 C ATOM 163 O ALA A 13 4.602 11.150 11.226 1.00 0.00 O ATOM 164 CB ALA A 13 2.536 9.728 9.318 1.00 0.00 C ATOM 0 H ALA A 13 3.426 9.564 7.172 1.00 0.00 H new ATOM 0 HA ALA A 13 3.674 11.657 8.929 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.160 9.995 10.306 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.765 9.920 8.572 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.800 8.670 9.304 1.00 0.00 H new ATOM 170 N GLU A 14 5.909 9.760 10.024 1.00 0.00 N ATOM 171 CA GLU A 14 7.080 9.741 10.959 1.00 0.00 C ATOM 172 C GLU A 14 8.032 10.935 10.645 1.00 0.00 C ATOM 173 O GLU A 14 8.192 11.832 11.477 1.00 0.00 O ATOM 174 CB GLU A 14 7.692 8.314 10.892 1.00 0.00 C ATOM 175 CG GLU A 14 9.086 8.074 11.551 1.00 0.00 C ATOM 176 CD GLU A 14 10.198 7.814 10.554 1.00 0.00 C ATOM 177 OE1 GLU A 14 10.227 6.711 9.968 1.00 0.00 O ATOM 178 OE2 GLU A 14 10.989 8.722 10.238 1.00 0.00 O ATOM 0 H GLU A 14 6.027 9.138 9.224 1.00 0.00 H new ATOM 0 HA GLU A 14 6.812 9.909 12.002 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.983 7.627 11.354 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.769 8.034 9.841 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.347 8.944 12.154 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.015 7.225 12.231 1.00 0.00 H new ATOM 185 N ALA A 15 8.603 10.993 9.428 1.00 0.00 N ATOM 186 CA ALA A 15 9.287 12.223 8.942 1.00 0.00 C ATOM 187 C ALA A 15 8.282 13.135 8.146 1.00 0.00 C ATOM 188 O ALA A 15 8.578 13.593 7.040 1.00 0.00 O ATOM 189 CB ALA A 15 10.382 11.656 8.047 1.00 0.00 C ATOM 0 H ALA A 15 8.609 10.218 8.765 1.00 0.00 H new ATOM 0 HA ALA A 15 9.679 12.862 9.734 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.965 12.474 7.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.036 11.012 8.635 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.930 11.076 7.242 1.00 0.00 H new ATOM 195 N GLY A 16 7.162 13.493 8.808 1.00 0.00 N ATOM 196 CA GLY A 16 5.890 14.050 8.199 1.00 0.00 C ATOM 197 C GLY A 16 5.873 14.483 6.710 1.00 0.00 C ATOM 198 O GLY A 16 5.912 15.615 6.235 1.00 0.00 O ATOM 0 H GLY A 16 7.095 13.407 9.822 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.112 13.298 8.328 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.598 14.916 8.793 1.00 0.00 H new ATOM 202 N CYS A 17 5.820 13.326 6.064 1.00 0.00 N ATOM 203 CA CYS A 17 6.040 13.028 4.640 1.00 0.00 C ATOM 204 C CYS A 17 7.467 13.378 4.173 1.00 0.00 C ATOM 205 O CYS A 17 8.151 12.609 3.491 1.00 0.00 O ATOM 206 CB CYS A 17 4.963 13.600 3.707 1.00 0.00 C ATOM 207 SG CYS A 17 5.266 12.955 2.047 1.00 0.00 S ATOM 0 H CYS A 17 5.597 12.472 6.576 1.00 0.00 H new ATOM 0 HA CYS A 17 5.939 11.945 4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.969 13.315 4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.999 14.689 3.705 1.00 0.00 H new HETATM 212 N NH2 A 18 7.884 14.552 4.595 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -9.543 0.898 -3.656 1.00 0.00 C HETATM 217 O ACE B 0 -9.759 1.773 -2.831 1.00 0.00 O HETATM 218 CH3 ACE B 0 -10.475 0.783 -4.859 1.00 0.00 C HETATM 0 H1 ACE B 0 -9.903 0.917 -5.777 1.00 0.00 H new HETATM 0 H2 ACE B 0 -10.943 -0.201 -4.864 1.00 0.00 H new HETATM 0 H3 ACE B 0 -11.246 1.551 -4.797 1.00 0.00 H new ATOM 222 N CYS B 1 -8.493 0.097 -3.474 1.00 0.00 N ATOM 223 CA CYS B 1 -8.097 -0.996 -4.434 1.00 0.00 C ATOM 224 C CYS B 1 -7.274 -0.580 -5.715 1.00 0.00 C ATOM 225 O CYS B 1 -7.187 -1.386 -6.646 1.00 0.00 O ATOM 226 CB CYS B 1 -7.142 -1.752 -3.464 1.00 0.00 C ATOM 227 SG CYS B 1 -5.632 -0.832 -3.064 1.00 0.00 S ATOM 0 H CYS B 1 -7.877 0.168 -2.664 1.00 0.00 H new ATOM 0 HA CYS B 1 -8.960 -1.494 -4.877 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -7.677 -1.974 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -6.867 -2.708 -3.910 1.00 0.00 H new ATOM 232 N GLY B 2 -6.708 0.643 -5.811 1.00 0.00 N ATOM 233 CA GLY B 2 -5.940 1.105 -7.001 1.00 0.00 C ATOM 234 C GLY B 2 -6.309 2.515 -7.513 1.00 0.00 C ATOM 235 O GLY B 2 -5.452 3.397 -7.556 1.00 0.00 O ATOM 0 H GLY B 2 -6.767 1.341 -5.070 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.878 1.091 -6.756 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.090 0.391 -7.811 1.00 0.00 H new ATOM 239 N ALA B 3 -7.565 2.729 -7.931 1.00 0.00 N ATOM 240 CA ALA B 3 -8.051 4.060 -8.384 1.00 0.00 C ATOM 241 C ALA B 3 -8.419 5.080 -7.261 1.00 0.00 C ATOM 242 O ALA B 3 -8.007 6.236 -7.387 1.00 0.00 O ATOM 243 CB ALA B 3 -9.221 3.752 -9.315 1.00 0.00 C ATOM 0 H ALA B 3 -8.275 1.997 -7.968 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.240 4.592 -8.881 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -9.639 4.684 -9.695 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -8.872 3.144 -10.150 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -9.989 3.207 -8.766 1.00 0.00 H new ATOM 249 N GLU B 4 -9.138 4.709 -6.178 1.00 0.00 N ATOM 250 CA GLU B 4 -9.259 5.600 -4.981 1.00 0.00 C ATOM 251 C GLU B 4 -7.893 5.871 -4.243 1.00 0.00 C ATOM 252 O GLU B 4 -7.669 6.959 -3.702 1.00 0.00 O ATOM 253 CB GLU B 4 -10.467 5.177 -4.128 1.00 0.00 C ATOM 254 CG GLU B 4 -11.871 5.586 -4.704 1.00 0.00 C ATOM 255 CD GLU B 4 -12.105 7.029 -5.182 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.372 7.920 -4.351 1.00 0.00 O ATOM 257 OE2 GLU B 4 -12.039 7.278 -6.406 1.00 0.00 O ATOM 0 H GLU B 4 -9.636 3.822 -6.098 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.494 6.614 -5.305 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.444 4.094 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -10.359 5.612 -3.134 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -12.084 4.925 -5.545 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -12.614 5.373 -3.935 1.00 0.00 H new ATOM 264 N ALA B 5 -6.935 4.922 -4.283 1.00 0.00 N ATOM 265 CA ALA B 5 -5.509 5.223 -3.961 1.00 0.00 C ATOM 266 C ALA B 5 -4.924 6.286 -4.942 1.00 0.00 C ATOM 267 O ALA B 5 -4.343 7.254 -4.461 1.00 0.00 O ATOM 268 CB ALA B 5 -4.644 3.976 -4.186 1.00 0.00 C ATOM 0 H ALA B 5 -7.112 3.949 -4.531 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.492 5.570 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.605 4.206 -3.948 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.994 3.169 -3.542 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.718 3.665 -5.228 1.00 0.00 H new ATOM 274 N ALA B 6 -5.044 6.109 -6.279 1.00 0.00 N ATOM 275 CA ALA B 6 -4.499 7.069 -7.252 1.00 0.00 C ATOM 276 C ALA B 6 -5.030 8.561 -7.078 1.00 0.00 C ATOM 277 O ALA B 6 -4.265 9.521 -7.006 1.00 0.00 O ATOM 278 CB ALA B 6 -4.878 6.513 -8.618 1.00 0.00 C ATOM 0 H ALA B 6 -5.514 5.309 -6.702 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.422 7.161 -7.109 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -4.505 7.177 -9.398 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.438 5.523 -8.743 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -5.963 6.440 -8.693 1.00 0.00 H new ATOM 284 N LYS B 7 -6.367 8.689 -6.972 1.00 0.00 N ATOM 285 CA LYS B 7 -7.133 9.900 -6.536 1.00 0.00 C ATOM 286 C LYS B 7 -6.636 10.528 -5.185 1.00 0.00 C ATOM 287 O LYS B 7 -6.359 11.728 -5.146 1.00 0.00 O ATOM 288 CB LYS B 7 -8.584 9.326 -6.445 1.00 0.00 C ATOM 289 CG LYS B 7 -9.741 10.176 -5.865 1.00 0.00 C ATOM 290 CD LYS B 7 -10.707 10.749 -6.925 1.00 0.00 C ATOM 291 CE LYS B 7 -12.157 10.735 -6.404 1.00 0.00 C ATOM 292 NZ LYS B 7 -13.064 11.239 -7.467 1.00 0.00 N ATOM 0 H LYS B 7 -6.988 7.912 -7.199 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.024 10.743 -7.218 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.876 9.034 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.530 8.413 -5.852 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -10.310 9.563 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.317 11.002 -5.293 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -10.415 11.769 -7.177 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.639 10.163 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.442 9.723 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.242 11.357 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.044 11.231 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.794 12.211 -7.721 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -12.989 10.628 -8.305 1.00 0.00 H new ATOM 306 N ALA B 8 -6.500 9.746 -4.091 1.00 0.00 N ATOM 307 CA ALA B 8 -5.785 10.191 -2.865 1.00 0.00 C ATOM 308 C ALA B 8 -4.312 10.673 -3.068 1.00 0.00 C ATOM 309 O ALA B 8 -3.851 11.545 -2.340 1.00 0.00 O ATOM 310 CB ALA B 8 -5.649 8.987 -1.947 1.00 0.00 C ATOM 0 H ALA B 8 -6.876 8.800 -4.028 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.374 11.028 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.127 9.281 -1.036 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.639 8.610 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.083 8.205 -2.453 1.00 0.00 H new ATOM 316 N HIS B 9 -3.560 10.017 -3.972 1.00 0.00 N ATOM 317 CA HIS B 9 -2.144 10.359 -4.287 1.00 0.00 C ATOM 318 C HIS B 9 -2.036 11.756 -4.993 1.00 0.00 C ATOM 319 O HIS B 9 -1.255 12.588 -4.540 1.00 0.00 O ATOM 320 CB HIS B 9 -1.589 9.090 -4.976 1.00 0.00 C ATOM 321 CG HIS B 9 -1.481 7.815 -4.107 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.338 6.553 -4.685 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.617 7.721 -2.723 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.260 5.735 -3.544 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.358 6.444 -2.388 1.00 0.00 N ATOM 0 H HIS B 9 -3.913 9.228 -4.513 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.493 10.557 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.223 8.864 -5.833 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.597 9.321 -5.365 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.300 6.294 -5.671 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.880 8.522 -2.048 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -1.136 4.663 -3.582 1.00 0.00 H new ATOM 333 N ALA B 10 -2.876 12.031 -6.009 1.00 0.00 N ATOM 334 CA ALA B 10 -3.115 13.391 -6.557 1.00 0.00 C ATOM 335 C ALA B 10 -3.612 14.466 -5.512 1.00 0.00 C ATOM 336 O ALA B 10 -3.009 15.537 -5.390 1.00 0.00 O ATOM 337 CB ALA B 10 -4.171 13.119 -7.660 1.00 0.00 C ATOM 0 H ALA B 10 -3.418 11.308 -6.483 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.190 13.846 -6.911 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.437 14.056 -8.149 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.758 12.430 -8.397 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.061 12.679 -7.211 1.00 0.00 H new ATOM 343 N LYS B 11 -4.677 14.154 -4.738 1.00 0.00 N ATOM 344 CA LYS B 11 -5.152 15.029 -3.605 1.00 0.00 C ATOM 345 C LYS B 11 -4.076 15.380 -2.515 1.00 0.00 C ATOM 346 O LYS B 11 -3.968 16.508 -2.028 1.00 0.00 O ATOM 347 CB LYS B 11 -6.418 14.332 -3.033 1.00 0.00 C ATOM 348 CG LYS B 11 -7.081 15.024 -1.810 1.00 0.00 C ATOM 349 CD LYS B 11 -6.756 14.296 -0.483 1.00 0.00 C ATOM 350 CE LYS B 11 -6.915 15.199 0.749 1.00 0.00 C ATOM 351 NZ LYS B 11 -6.830 14.351 1.972 1.00 0.00 N ATOM 0 H LYS B 11 -5.232 13.308 -4.865 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.381 16.023 -3.988 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -7.159 14.257 -3.829 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.151 13.314 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.739 16.057 -1.749 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.161 15.053 -1.952 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.410 13.431 -0.380 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.734 13.920 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -6.137 15.962 0.762 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -7.872 15.720 0.715 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -7.596 14.608 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -6.923 13.350 1.707 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -5.912 14.503 2.436 1.00 0.00 H new ATOM 365 N ALA B 12 -3.302 14.370 -2.120 1.00 0.00 N ATOM 366 CA ALA B 12 -2.077 14.541 -1.321 1.00 0.00 C ATOM 367 C ALA B 12 -1.014 15.405 -2.092 1.00 0.00 C ATOM 368 O ALA B 12 -0.793 16.534 -1.699 1.00 0.00 O ATOM 369 CB ALA B 12 -1.666 13.125 -0.891 1.00 0.00 C ATOM 0 H ALA B 12 -3.505 13.396 -2.346 1.00 0.00 H new ATOM 0 HA ALA B 12 -2.212 15.130 -0.414 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.758 13.176 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -2.466 12.677 -0.302 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.482 12.515 -1.776 1.00 0.00 H new ATOM 375 N ALA B 13 -0.387 14.994 -3.192 1.00 0.00 N ATOM 376 CA ALA B 13 0.441 15.881 -4.092 1.00 0.00 C ATOM 377 C ALA B 13 0.017 17.397 -4.320 1.00 0.00 C ATOM 378 O ALA B 13 0.853 18.268 -4.570 1.00 0.00 O ATOM 379 CB ALA B 13 0.549 15.051 -5.377 1.00 0.00 C ATOM 0 H ALA B 13 -0.423 14.026 -3.512 1.00 0.00 H new ATOM 0 HA ALA B 13 1.388 16.104 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.136 15.598 -6.115 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.037 14.102 -5.157 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.449 14.863 -5.774 1.00 0.00 H new ATOM 385 N GLU B 14 -1.293 17.645 -4.214 1.00 0.00 N ATOM 386 CA GLU B 14 -1.924 18.992 -4.067 1.00 0.00 C ATOM 387 C GLU B 14 -1.704 19.584 -2.606 1.00 0.00 C ATOM 388 O GLU B 14 -0.897 20.505 -2.451 1.00 0.00 O ATOM 389 CB GLU B 14 -3.400 18.812 -4.559 1.00 0.00 C ATOM 390 CG GLU B 14 -4.475 19.889 -4.203 1.00 0.00 C ATOM 391 CD GLU B 14 -5.529 19.486 -3.171 1.00 0.00 C ATOM 392 OE1 GLU B 14 -6.200 18.445 -3.355 1.00 0.00 O ATOM 393 OE2 GLU B 14 -5.701 20.211 -2.172 1.00 0.00 O ATOM 0 H GLU B 14 -1.983 16.894 -4.227 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.463 19.769 -4.677 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.372 18.727 -5.645 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.757 17.857 -4.174 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.960 20.777 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -4.988 20.175 -5.121 1.00 0.00 H new ATOM 400 N ALA B 15 -2.368 19.068 -1.545 1.00 0.00 N ATOM 401 CA ALA B 15 -2.154 19.521 -0.126 1.00 0.00 C ATOM 402 C ALA B 15 -1.159 18.678 0.775 1.00 0.00 C ATOM 403 O ALA B 15 -0.345 19.241 1.512 1.00 0.00 O ATOM 404 CB ALA B 15 -3.566 19.630 0.483 1.00 0.00 C ATOM 0 H ALA B 15 -3.066 18.330 -1.634 1.00 0.00 H new ATOM 0 HA ALA B 15 -1.618 20.470 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.491 19.956 1.520 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.152 20.354 -0.084 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.055 18.657 0.444 1.00 0.00 H new ATOM 410 N GLY B 16 -1.281 17.341 0.777 1.00 0.00 N ATOM 411 CA GLY B 16 -0.280 16.392 1.353 1.00 0.00 C ATOM 412 C GLY B 16 1.009 16.156 0.520 1.00 0.00 C ATOM 413 O GLY B 16 1.787 17.073 0.257 1.00 0.00 O ATOM 0 H GLY B 16 -2.089 16.867 0.374 1.00 0.00 H new ATOM 0 HA2 GLY B 16 0.012 16.759 2.337 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -0.769 15.430 1.504 1.00 0.00 H new ATOM 417 N CYS B 17 1.236 14.892 0.120 1.00 0.00 N ATOM 418 CA CYS B 17 2.249 14.522 -0.898 1.00 0.00 C ATOM 419 C CYS B 17 1.941 13.144 -1.590 1.00 0.00 C ATOM 420 O CYS B 17 1.305 12.248 -1.035 1.00 0.00 O ATOM 421 CB CYS B 17 3.615 14.454 -0.176 1.00 0.00 C ATOM 422 SG CYS B 17 3.608 13.032 0.946 1.00 0.00 S ATOM 0 H CYS B 17 0.723 14.092 0.492 1.00 0.00 H new ATOM 0 HA CYS B 17 2.244 15.269 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS B 17 4.422 14.358 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS B 17 3.795 15.374 0.381 1.00 0.00 H new HETATM 427 N NH2 B 18 2.393 12.883 -2.800 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.078 5.687 -0.273 1.00 0.00 CO HETATM 432 C PC3 A 20 -2.521 9.592 1.331 1.00 0.00 C HETATM 433 C1 PC3 A 20 -1.077 9.787 1.362 1.00 0.00 C HETATM 434 C2A PC3 A 20 -0.517 8.580 0.815 1.00 0.00 C HETATM 435 N2B PC3 A 20 -1.447 7.617 0.501 1.00 0.00 N HETATM 436 C2C PC3 A 20 -2.647 8.239 0.832 1.00 0.00 C HETATM 437 CA PC3 A 20 0.900 8.346 0.592 1.00 0.00 C HETATM 438 C4C PC3 A 20 1.581 7.214 -0.033 1.00 0.00 C HETATM 439 C2 PC3 A 20 2.977 7.181 -0.346 1.00 0.00 C HETATM 440 C3 PC3 A 20 3.219 5.828 -0.807 1.00 0.00 C HETATM 441 C4A PC3 A 20 1.926 5.243 -0.864 1.00 0.00 C HETATM 442 N4B PC3 A 20 0.916 6.060 -0.390 1.00 0.00 N HETATM 443 CB PC3 A 20 1.655 3.913 -1.375 1.00 0.00 C HETATM 444 C6C PC3 A 20 0.395 3.225 -1.483 1.00 0.00 C HETATM 445 C4 PC3 A 20 0.234 1.921 -2.015 1.00 0.00 C HETATM 446 C5 PC3 A 20 -1.188 1.697 -1.966 1.00 0.00 C HETATM 447 C6A PC3 A 20 -1.719 2.855 -1.369 1.00 0.00 C HETATM 448 N6B PC3 A 20 -0.784 3.813 -1.076 1.00 0.00 N HETATM 449 CC PC3 A 20 -3.114 3.039 -1.086 1.00 0.00 C HETATM 450 C8C PC3 A 20 -3.800 4.197 -0.541 1.00 0.00 C HETATM 451 C6 PC3 A 20 -5.205 4.263 -0.318 1.00 0.00 C HETATM 452 C7 PC3 A 20 -5.445 5.610 0.138 1.00 0.00 C HETATM 453 C8A PC3 A 20 -4.147 6.194 0.213 1.00 0.00 C HETATM 454 N8B PC3 A 20 -3.124 5.347 -0.192 1.00 0.00 N HETATM 455 CD PC3 A 20 -3.897 7.544 0.670 1.00 0.00 C HETATM 456 C8 PC3 A 20 4.537 5.242 -1.326 1.00 0.00 C HETATM 457 C9 PC3 A 20 -0.321 11.015 1.868 1.00 0.00 C HETATM 458 C10 PC3 A 20 -6.813 6.198 0.485 1.00 0.00 C HETATM 459 C11 PC3 A 20 -2.002 0.589 -2.592 1.00 0.00 C HETATM 460 C12 PC3 A 20 3.865 8.388 -0.710 1.00 0.00 C HETATM 461 CX5 PC3 A 20 3.192 9.531 -1.535 1.00 0.00 C HETATM 462 C14 PC3 A 20 -3.600 10.658 1.534 1.00 0.00 C HETATM 463 C15 PC3 A 20 -4.529 10.503 2.757 1.00 0.00 C HETATM 464 C16 PC3 A 20 -6.241 3.153 -0.489 1.00 0.00 C HETATM 465 C17 PC3 A 20 -6.045 1.998 0.524 1.00 0.00 C HETATM 466 C18 PC3 A 20 1.297 1.069 -2.693 1.00 0.00 C HETATM 467 C19 PC3 A 20 2.249 0.476 -1.641 1.00 0.00 C HETATM 468 C21 PC3 A 20 -5.562 11.617 2.761 1.00 0.00 C HETATM 469 O1 PC3 A 20 -6.423 11.636 1.855 1.00 0.00 O HETATM 470 O2 PC3 A 20 -5.456 12.547 3.578 1.00 0.00 O HETATM 471 C22 PC3 A 20 2.200 9.238 -2.682 1.00 0.00 C HETATM 472 O3 PC3 A 20 2.270 9.942 -3.704 1.00 0.00 O HETATM 473 O22 PC3 A 20 1.278 8.398 -2.536 1.00 0.00 O HETATM 474 C23 PC3 A 20 2.864 1.528 -0.737 1.00 0.00 C HETATM 475 O23 PC3 A 20 4.038 1.390 -0.349 1.00 0.00 O HETATM 476 O4 PC3 A 20 2.141 2.500 -0.368 1.00 0.00 O HETATM 477 C24 PC3 A 20 -6.845 0.750 0.216 1.00 0.00 C HETATM 478 O5 PC3 A 20 -7.182 0.026 1.168 1.00 0.00 O HETATM 479 O6 PC3 A 20 -7.068 0.451 -0.975 1.00 0.00 O HETATM 0 HO22 PC3 A 20 1.176 7.878 -3.360 1.00 0.00 H new HETATM 0 H222 PC3 A 20 2.668 10.167 -0.821 1.00 0.00 H new HETATM 0 H221 PC3 A 20 3.998 10.127 -1.962 1.00 0.00 H new HETATM 0 H192 PC3 A 20 3.045 -0.071 -2.147 1.00 0.00 H new HETATM 0 H191 PC3 A 20 1.704 -0.245 -1.032 1.00 0.00 H new HETATM 0 H182 PC3 A 20 0.824 0.267 -3.260 1.00 0.00 H new HETATM 0 H181 PC3 A 20 1.860 1.674 -3.404 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -4.987 1.737 0.558 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -6.318 2.353 1.518 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -7.240 3.571 -0.369 1.00 0.00 H new HETATM 0 H161 PC3 A 20 -6.181 2.757 -1.503 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -5.026 9.533 2.727 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -3.944 10.533 3.676 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -3.107 11.627 1.606 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -4.222 10.683 0.639 1.00 0.00 H new HETATM 0 H122 PC3 A 20 4.251 8.818 0.215 1.00 0.00 H new HETATM 0 H121 PC3 A 20 4.723 8.021 -1.274 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -1.872 0.609 -3.674 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -1.667 -0.373 -2.204 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -3.055 0.730 -2.350 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -7.459 6.157 -0.392 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -7.262 5.622 1.294 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -6.694 7.235 0.800 1.00 0.00 H new HETATM 0 HO6 PC3 A 20 -6.233 0.169 -1.403 1.00 0.00 H new HETATM 0 HD PC3 A 20 -4.786 8.119 0.930 1.00 0.00 H new HETATM 0 HC PC3 A 20 -3.752 2.185 -1.313 1.00 0.00 H new HETATM 0 HB PC3 A 20 2.525 3.358 -1.726 1.00 0.00 H new HETATM 0 HA PC3 A 20 1.558 9.139 0.947 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -0.618 11.889 1.288 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -0.557 11.180 2.919 1.00 0.00 H new HETATM 0 H91 PC3 A 20 0.751 10.853 1.758 1.00 0.00 H new HETATM 0 H83 PC3 A 20 4.862 5.800 -2.204 1.00 0.00 H new HETATM 0 H82 PC3 A 20 5.298 5.313 -0.549 1.00 0.00 H new HETATM 0 H81 PC3 A 20 4.389 4.196 -1.594 1.00 0.00 H new