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 PC3HO22 : A 20 PC3 O22 : A 20 PC3 C22 :(short bond) USER MOD NoAdj-H: A 20 PC3 HO6 : A 20 PC3 O6 : A 20 PC3 C24 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= 1.03 (180deg=0.472) USER MOD Single : A 11 LYS NZ :NH3+ -107:sc= 0.608 (180deg=-0.49!) USER MOD Single : A 20 PC3 O2 : rot 150:sc= -0.0808 USER MOD Single : A 20 PC3 O23 : rot 140:sc= -1.78! USER MOD Single : B 7 LYS NZ :NH3+ 149:sc= 1.16 (180deg=0.0496!) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.327 -5.588 1.215 1.00 0.00 C HETATM 2 O ACE A 0 -1.398 -5.032 1.795 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.664 -7.035 1.499 1.00 0.00 C HETATM 0 H1 ACE A 0 -3.686 -7.104 1.873 1.00 0.00 H new HETATM 0 H2 ACE A 0 -2.573 -7.617 0.582 1.00 0.00 H new HETATM 0 H3 ACE A 0 -1.977 -7.428 2.248 1.00 0.00 H new ATOM 7 N CYS A 1 -3.134 -4.977 0.351 1.00 0.00 N ATOM 8 CA CYS A 1 -2.919 -3.534 -0.056 1.00 0.00 C ATOM 9 C CYS A 1 -3.215 -2.414 1.022 1.00 0.00 C ATOM 10 O CYS A 1 -2.902 -1.253 0.760 1.00 0.00 O ATOM 11 CB CYS A 1 -3.768 -3.374 -1.336 1.00 0.00 C ATOM 12 SG CYS A 1 -3.470 -1.761 -2.084 1.00 0.00 S ATOM 0 H CYS A 1 -3.938 -5.424 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.853 -3.363 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.521 -4.163 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.826 -3.481 -1.095 1.00 0.00 H new ATOM 17 N GLY A 2 -3.792 -2.720 2.208 1.00 0.00 N ATOM 18 CA GLY A 2 -3.852 -1.753 3.344 1.00 0.00 C ATOM 19 C GLY A 2 -2.638 -1.750 4.315 1.00 0.00 C ATOM 20 O GLY A 2 -2.290 -0.685 4.810 1.00 0.00 O ATOM 0 H GLY A 2 -4.222 -3.623 2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.963 -0.750 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.752 -1.962 3.923 1.00 0.00 H new ATOM 24 N ALA A 3 -2.013 -2.903 4.629 1.00 0.00 N ATOM 25 CA ALA A 3 -0.855 -2.986 5.561 1.00 0.00 C ATOM 26 C ALA A 3 0.554 -2.644 4.976 1.00 0.00 C ATOM 27 O ALA A 3 1.333 -1.967 5.651 1.00 0.00 O ATOM 28 CB ALA A 3 -0.926 -4.395 6.137 1.00 0.00 C ATOM 0 H ALA A 3 -2.292 -3.807 4.247 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.948 -2.201 6.312 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.105 -4.543 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.875 -4.528 6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.849 -5.123 5.329 1.00 0.00 H new ATOM 34 N GLU A 4 0.924 -3.096 3.763 1.00 0.00 N ATOM 35 CA GLU A 4 2.124 -2.556 3.051 1.00 0.00 C ATOM 36 C GLU A 4 2.006 -1.011 2.738 1.00 0.00 C ATOM 37 O GLU A 4 2.945 -0.234 2.936 1.00 0.00 O ATOM 38 CB GLU A 4 2.357 -3.388 1.792 1.00 0.00 C ATOM 39 CG GLU A 4 2.883 -4.845 1.965 1.00 0.00 C ATOM 40 CD GLU A 4 4.201 -5.012 2.705 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.207 -4.365 2.345 1.00 0.00 O ATOM 42 OE2 GLU A 4 4.249 -5.772 3.694 1.00 0.00 O ATOM 0 H GLU A 4 0.425 -3.824 3.252 1.00 0.00 H new ATOM 0 HA GLU A 4 2.991 -2.642 3.706 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.416 -3.436 1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.065 -2.850 1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.122 -5.421 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.990 -5.288 0.975 1.00 0.00 H new ATOM 49 N ALA A 5 0.814 -0.570 2.282 1.00 0.00 N ATOM 50 CA ALA A 5 0.441 0.873 2.235 1.00 0.00 C ATOM 51 C ALA A 5 0.554 1.586 3.619 1.00 0.00 C ATOM 52 O ALA A 5 1.160 2.648 3.641 1.00 0.00 O ATOM 53 CB ALA A 5 -1.021 0.906 1.782 1.00 0.00 C ATOM 0 H ALA A 5 0.084 -1.193 1.937 1.00 0.00 H new ATOM 0 HA ALA A 5 1.121 1.399 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.361 1.940 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.108 0.441 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.636 0.360 2.498 1.00 0.00 H new ATOM 59 N ALA A 6 0.026 1.045 4.736 1.00 0.00 N ATOM 60 CA ALA A 6 0.303 1.562 6.105 1.00 0.00 C ATOM 61 C ALA A 6 1.814 1.631 6.534 1.00 0.00 C ATOM 62 O ALA A 6 2.200 2.618 7.161 1.00 0.00 O ATOM 63 CB ALA A 6 -0.381 0.586 7.045 1.00 0.00 C ATOM 0 H ALA A 6 -0.602 0.241 4.722 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.050 2.593 6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.221 0.901 8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.450 0.566 6.833 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.036 -0.411 6.901 1.00 0.00 H new ATOM 69 N LYS A 7 2.658 0.616 6.211 1.00 0.00 N ATOM 70 CA LYS A 7 4.147 0.714 6.373 1.00 0.00 C ATOM 71 C LYS A 7 4.789 1.928 5.602 1.00 0.00 C ATOM 72 O LYS A 7 5.579 2.682 6.175 1.00 0.00 O ATOM 73 CB LYS A 7 4.685 -0.682 5.946 1.00 0.00 C ATOM 74 CG LYS A 7 6.200 -0.949 6.133 1.00 0.00 C ATOM 75 CD LYS A 7 6.712 -2.140 5.287 1.00 0.00 C ATOM 76 CE LYS A 7 6.147 -3.516 5.695 1.00 0.00 C ATOM 77 NZ LYS A 7 6.553 -4.535 4.692 1.00 0.00 N ATOM 0 H LYS A 7 2.342 -0.279 5.838 1.00 0.00 H new ATOM 0 HA LYS A 7 4.428 0.940 7.401 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.138 -1.440 6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.444 -0.828 4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.758 -0.052 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.402 -1.145 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.464 -1.957 4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.799 -2.175 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.516 -3.794 6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.060 -3.469 5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.038 -5.421 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.330 -4.190 3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.576 -4.708 4.767 1.00 0.00 H new ATOM 91 N ALA A 8 4.425 2.134 4.323 1.00 0.00 N ATOM 92 CA ALA A 8 4.723 3.383 3.581 1.00 0.00 C ATOM 93 C ALA A 8 4.081 4.689 4.176 1.00 0.00 C ATOM 94 O ALA A 8 4.722 5.732 4.157 1.00 0.00 O ATOM 95 CB ALA A 8 4.167 3.171 2.186 1.00 0.00 C ATOM 0 H ALA A 8 3.916 1.443 3.771 1.00 0.00 H new ATOM 0 HA ALA A 8 5.799 3.550 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.353 4.059 1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.654 2.311 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.094 2.991 2.246 1.00 0.00 H new ATOM 101 N HIS A 9 2.821 4.653 4.665 1.00 0.00 N ATOM 102 CA HIS A 9 2.191 5.758 5.451 1.00 0.00 C ATOM 103 C HIS A 9 2.986 6.144 6.748 1.00 0.00 C ATOM 104 O HIS A 9 3.365 7.311 6.828 1.00 0.00 O ATOM 105 CB HIS A 9 0.689 5.377 5.581 1.00 0.00 C ATOM 106 CG HIS A 9 -0.203 5.201 4.321 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.314 4.346 4.302 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.008 5.721 3.057 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.762 4.455 2.965 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.984 5.305 2.252 1.00 0.00 N ATOM 0 H HIS A 9 2.202 3.854 4.529 1.00 0.00 H new ATOM 0 HA HIS A 9 2.241 6.724 4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.644 4.441 6.138 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.219 6.140 6.201 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.702 3.786 5.061 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.832 6.355 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.615 3.928 2.564 1.00 0.00 H new ATOM 118 N ALA A 10 3.306 5.235 7.693 1.00 0.00 N ATOM 119 CA ALA A 10 4.316 5.482 8.754 1.00 0.00 C ATOM 120 C ALA A 10 5.711 6.025 8.269 1.00 0.00 C ATOM 121 O ALA A 10 6.178 7.060 8.759 1.00 0.00 O ATOM 122 CB ALA A 10 4.433 4.093 9.429 1.00 0.00 C ATOM 0 H ALA A 10 2.876 4.312 7.746 1.00 0.00 H new ATOM 0 HA ALA A 10 3.999 6.290 9.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.159 4.143 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.462 3.799 9.828 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.761 3.358 8.694 1.00 0.00 H new ATOM 128 N LYS A 11 6.339 5.361 7.273 1.00 0.00 N ATOM 129 CA LYS A 11 7.651 5.830 6.719 1.00 0.00 C ATOM 130 C LYS A 11 7.648 7.248 6.046 1.00 0.00 C ATOM 131 O LYS A 11 8.586 8.034 6.210 1.00 0.00 O ATOM 132 CB LYS A 11 8.256 4.712 5.822 1.00 0.00 C ATOM 133 CG LYS A 11 9.778 4.856 5.539 1.00 0.00 C ATOM 134 CD LYS A 11 10.674 4.702 6.796 1.00 0.00 C ATOM 135 CE LYS A 11 12.104 5.225 6.584 1.00 0.00 C ATOM 136 NZ LYS A 11 12.744 5.404 7.918 1.00 0.00 N ATOM 0 H LYS A 11 5.976 4.514 6.836 1.00 0.00 H new ATOM 0 HA LYS A 11 8.306 6.002 7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.079 3.748 6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.723 4.700 4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.072 4.108 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.963 5.833 5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.217 5.237 7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.716 3.650 7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.678 4.523 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.085 6.171 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.816 6.419 8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.168 4.934 8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.696 4.985 7.906 1.00 0.00 H new ATOM 150 N ALA A 12 6.586 7.554 5.293 1.00 0.00 N ATOM 151 CA ALA A 12 6.275 8.916 4.823 1.00 0.00 C ATOM 152 C ALA A 12 5.970 9.858 6.043 1.00 0.00 C ATOM 153 O ALA A 12 6.819 10.671 6.347 1.00 0.00 O ATOM 154 CB ALA A 12 5.174 8.778 3.759 1.00 0.00 C ATOM 0 H ALA A 12 5.907 6.857 4.987 1.00 0.00 H new ATOM 0 HA ALA A 12 7.115 9.414 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.909 9.765 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.537 8.159 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.295 8.312 4.204 1.00 0.00 H new ATOM 160 N ALA A 13 4.884 9.755 6.812 1.00 0.00 N ATOM 161 CA ALA A 13 4.679 10.470 8.130 1.00 0.00 C ATOM 162 C ALA A 13 5.919 10.810 9.059 1.00 0.00 C ATOM 163 O ALA A 13 5.932 11.824 9.760 1.00 0.00 O ATOM 164 CB ALA A 13 3.596 9.629 8.816 1.00 0.00 C ATOM 0 H ALA A 13 4.091 9.167 6.555 1.00 0.00 H new ATOM 0 HA ALA A 13 4.408 11.505 7.922 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.365 10.059 9.791 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.697 9.621 8.200 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.956 8.608 8.946 1.00 0.00 H new ATOM 170 N GLU A 14 6.928 9.933 9.023 1.00 0.00 N ATOM 171 CA GLU A 14 8.304 10.182 9.554 1.00 0.00 C ATOM 172 C GLU A 14 9.149 11.149 8.611 1.00 0.00 C ATOM 173 O GLU A 14 9.419 12.288 9.000 1.00 0.00 O ATOM 174 CB GLU A 14 8.931 8.769 9.777 1.00 0.00 C ATOM 175 CG GLU A 14 10.410 8.705 10.273 1.00 0.00 C ATOM 176 CD GLU A 14 11.265 7.647 9.599 1.00 0.00 C ATOM 177 OE1 GLU A 14 11.754 7.893 8.480 1.00 0.00 O ATOM 178 OE2 GLU A 14 11.457 6.542 10.144 1.00 0.00 O ATOM 0 H GLU A 14 6.824 9.003 8.617 1.00 0.00 H new ATOM 0 HA GLU A 14 8.290 10.727 10.498 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.311 8.236 10.498 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.868 8.221 8.837 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.873 9.679 10.116 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.410 8.521 11.347 1.00 0.00 H new ATOM 185 N ALA A 15 9.580 10.718 7.400 1.00 0.00 N ATOM 186 CA ALA A 15 10.330 11.576 6.418 1.00 0.00 C ATOM 187 C ALA A 15 9.482 12.349 5.323 1.00 0.00 C ATOM 188 O ALA A 15 9.712 13.533 5.069 1.00 0.00 O ATOM 189 CB ALA A 15 11.401 10.643 5.818 1.00 0.00 C ATOM 0 H ALA A 15 9.423 9.767 7.066 1.00 0.00 H new ATOM 0 HA ALA A 15 10.751 12.431 6.948 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.995 11.193 5.088 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.051 10.276 6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.915 9.799 5.328 1.00 0.00 H new ATOM 195 N GLY A 16 8.573 11.653 4.617 1.00 0.00 N ATOM 196 CA GLY A 16 7.508 12.265 3.761 1.00 0.00 C ATOM 197 C GLY A 16 6.324 12.880 4.552 1.00 0.00 C ATOM 198 O GLY A 16 6.531 13.723 5.427 1.00 0.00 O ATOM 0 H GLY A 16 8.546 10.633 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.958 13.041 3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.120 11.503 3.085 1.00 0.00 H new ATOM 202 N CYS A 17 5.077 12.466 4.243 1.00 0.00 N ATOM 203 CA CYS A 17 3.915 12.746 5.119 1.00 0.00 C ATOM 204 C CYS A 17 2.706 11.809 4.839 1.00 0.00 C ATOM 205 O CYS A 17 2.789 10.623 4.489 1.00 0.00 O ATOM 206 CB CYS A 17 3.521 14.242 5.073 1.00 0.00 C ATOM 207 SG CYS A 17 2.124 14.602 3.986 1.00 0.00 S ATOM 0 H CYS A 17 4.848 11.940 3.400 1.00 0.00 H new ATOM 0 HA CYS A 17 4.231 12.523 6.138 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.278 14.574 6.082 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.382 14.824 4.745 1.00 0.00 H new HETATM 212 N NH2 A 18 1.546 12.396 5.044 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -7.776 -1.371 -7.181 1.00 0.00 C HETATM 217 O ACE B 0 -8.540 -0.438 -6.947 1.00 0.00 O HETATM 218 CH3 ACE B 0 -7.999 -2.276 -8.373 1.00 0.00 C HETATM 0 H1 ACE B 0 -7.133 -2.228 -9.033 1.00 0.00 H new HETATM 0 H2 ACE B 0 -8.137 -3.301 -8.030 1.00 0.00 H new HETATM 0 H3 ACE B 0 -8.887 -1.952 -8.915 1.00 0.00 H new ATOM 222 N CYS B 1 -6.707 -1.661 -6.448 1.00 0.00 N ATOM 223 CA CYS B 1 -6.333 -0.858 -5.227 1.00 0.00 C ATOM 224 C CYS B 1 -5.500 0.466 -5.450 1.00 0.00 C ATOM 225 O CYS B 1 -5.506 1.314 -4.552 1.00 0.00 O ATOM 226 CB CYS B 1 -5.632 -1.850 -4.267 1.00 0.00 C ATOM 227 SG CYS B 1 -5.218 -1.036 -2.714 1.00 0.00 S ATOM 0 H CYS B 1 -6.072 -2.433 -6.652 1.00 0.00 H new ATOM 0 HA CYS B 1 -7.250 -0.438 -4.813 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -6.284 -2.702 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -4.727 -2.239 -4.733 1.00 0.00 H new ATOM 232 N GLY B 2 -4.836 0.689 -6.606 1.00 0.00 N ATOM 233 CA GLY B 2 -4.107 1.963 -6.874 1.00 0.00 C ATOM 234 C GLY B 2 -4.891 3.180 -7.435 1.00 0.00 C ATOM 235 O GLY B 2 -4.268 4.223 -7.583 1.00 0.00 O ATOM 0 H GLY B 2 -4.786 0.012 -7.368 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -3.639 2.276 -5.941 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -3.302 1.740 -7.575 1.00 0.00 H new ATOM 239 N ALA B 3 -6.197 3.108 -7.757 1.00 0.00 N ATOM 240 CA ALA B 3 -6.980 4.258 -8.302 1.00 0.00 C ATOM 241 C ALA B 3 -7.655 5.192 -7.242 1.00 0.00 C ATOM 242 O ALA B 3 -7.495 6.412 -7.355 1.00 0.00 O ATOM 243 CB ALA B 3 -7.971 3.620 -9.278 1.00 0.00 C ATOM 0 H ALA B 3 -6.748 2.256 -7.650 1.00 0.00 H new ATOM 0 HA ALA B 3 -6.312 4.969 -8.789 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -8.590 4.396 -9.727 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -7.424 3.094 -10.060 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -8.606 2.914 -8.742 1.00 0.00 H new ATOM 249 N GLU B 4 -8.414 4.686 -6.238 1.00 0.00 N ATOM 250 CA GLU B 4 -8.808 5.534 -5.053 1.00 0.00 C ATOM 251 C GLU B 4 -7.567 6.059 -4.235 1.00 0.00 C ATOM 252 O GLU B 4 -7.547 7.199 -3.755 1.00 0.00 O ATOM 253 CB GLU B 4 -9.884 4.834 -4.193 1.00 0.00 C ATOM 254 CG GLU B 4 -10.695 5.776 -3.243 1.00 0.00 C ATOM 255 CD GLU B 4 -11.568 6.858 -3.874 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.372 6.550 -4.776 1.00 0.00 O ATOM 257 OE2 GLU B 4 -11.466 8.042 -3.488 1.00 0.00 O ATOM 0 H GLU B 4 -8.763 3.728 -6.210 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.276 6.440 -5.439 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.583 4.326 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.401 4.065 -3.590 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.336 5.151 -2.622 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -9.986 6.267 -2.576 1.00 0.00 H new ATOM 264 N ALA B 5 -6.503 5.232 -4.141 1.00 0.00 N ATOM 265 CA ALA B 5 -5.154 5.704 -3.728 1.00 0.00 C ATOM 266 C ALA B 5 -4.655 6.850 -4.655 1.00 0.00 C ATOM 267 O ALA B 5 -4.355 7.906 -4.118 1.00 0.00 O ATOM 268 CB ALA B 5 -4.165 4.549 -3.920 1.00 0.00 C ATOM 0 H ALA B 5 -6.548 4.234 -4.345 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.215 6.050 -2.696 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.167 4.871 -3.623 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.471 3.702 -3.305 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.153 4.251 -4.968 1.00 0.00 H new ATOM 274 N ALA B 6 -4.610 6.695 -5.997 1.00 0.00 N ATOM 275 CA ALA B 6 -4.072 7.727 -6.901 1.00 0.00 C ATOM 276 C ALA B 6 -4.758 9.152 -6.771 1.00 0.00 C ATOM 277 O ALA B 6 -4.104 10.184 -6.634 1.00 0.00 O ATOM 278 CB ALA B 6 -4.280 7.209 -8.319 1.00 0.00 C ATOM 0 H ALA B 6 -4.943 5.859 -6.477 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.026 7.886 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -3.897 7.939 -9.033 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -3.748 6.266 -8.444 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -5.344 7.052 -8.496 1.00 0.00 H new ATOM 284 N LYS B 7 -6.106 9.151 -6.774 1.00 0.00 N ATOM 285 CA LYS B 7 -7.000 10.296 -6.426 1.00 0.00 C ATOM 286 C LYS B 7 -6.714 10.927 -5.014 1.00 0.00 C ATOM 287 O LYS B 7 -6.553 12.144 -4.916 1.00 0.00 O ATOM 288 CB LYS B 7 -8.399 9.627 -6.605 1.00 0.00 C ATOM 289 CG LYS B 7 -9.695 10.411 -6.297 1.00 0.00 C ATOM 290 CD LYS B 7 -10.900 9.455 -6.492 1.00 0.00 C ATOM 291 CE LYS B 7 -12.238 9.957 -5.924 1.00 0.00 C ATOM 292 NZ LYS B 7 -13.196 8.814 -5.935 1.00 0.00 N ATOM 0 H LYS B 7 -6.635 8.317 -7.030 1.00 0.00 H new ATOM 0 HA LYS B 7 -6.870 11.186 -7.042 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.465 9.294 -7.641 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.409 8.733 -5.981 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.674 10.793 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.783 11.273 -6.958 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.025 9.268 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.663 8.499 -6.026 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.105 10.334 -4.910 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.622 10.783 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.865 8.914 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.720 8.809 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -12.672 7.921 -5.835 1.00 0.00 H new ATOM 306 N ALA B 8 -6.622 10.135 -3.921 1.00 0.00 N ATOM 307 CA ALA B 8 -6.065 10.619 -2.625 1.00 0.00 C ATOM 308 C ALA B 8 -4.596 11.172 -2.664 1.00 0.00 C ATOM 309 O ALA B 8 -4.254 12.063 -1.895 1.00 0.00 O ATOM 310 CB ALA B 8 -5.994 9.417 -1.692 1.00 0.00 C ATOM 0 H ALA B 8 -6.924 9.161 -3.905 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.719 11.437 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.590 9.728 -0.728 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.994 9.006 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.347 8.656 -2.128 1.00 0.00 H new ATOM 316 N HIS B 9 -3.733 10.558 -3.492 1.00 0.00 N ATOM 317 CA HIS B 9 -2.300 10.914 -3.651 1.00 0.00 C ATOM 318 C HIS B 9 -2.172 12.325 -4.314 1.00 0.00 C ATOM 319 O HIS B 9 -1.590 13.205 -3.685 1.00 0.00 O ATOM 320 CB HIS B 9 -1.654 9.686 -4.347 1.00 0.00 C ATOM 321 CG HIS B 9 -1.548 8.365 -3.560 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.130 7.190 -4.186 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.843 8.142 -2.221 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.054 6.301 -3.099 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.420 6.895 -1.937 1.00 0.00 N ATOM 0 H HIS B 9 -4.014 9.779 -4.088 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.738 11.069 -2.730 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.220 9.485 -5.257 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.648 9.971 -4.654 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -0.932 7.021 -5.172 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -2.318 8.833 -1.541 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.742 5.270 -3.180 1.00 0.00 H new ATOM 333 N ALA B 10 -2.802 12.553 -5.487 1.00 0.00 N ATOM 334 CA ALA B 10 -3.038 13.896 -6.071 1.00 0.00 C ATOM 335 C ALA B 10 -3.719 14.939 -5.112 1.00 0.00 C ATOM 336 O ALA B 10 -3.190 16.035 -4.917 1.00 0.00 O ATOM 337 CB ALA B 10 -3.938 13.561 -7.288 1.00 0.00 C ATOM 0 H ALA B 10 -3.168 11.797 -6.066 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.101 14.398 -6.311 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.191 14.480 -7.817 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.405 12.889 -7.961 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -4.852 13.078 -6.943 1.00 0.00 H new ATOM 343 N LYS B 11 -4.846 14.567 -4.461 1.00 0.00 N ATOM 344 CA LYS B 11 -5.525 15.451 -3.452 1.00 0.00 C ATOM 345 C LYS B 11 -4.624 15.937 -2.261 1.00 0.00 C ATOM 346 O LYS B 11 -4.627 17.119 -1.901 1.00 0.00 O ATOM 347 CB LYS B 11 -6.772 14.645 -2.994 1.00 0.00 C ATOM 348 CG LYS B 11 -7.811 15.364 -2.098 1.00 0.00 C ATOM 349 CD LYS B 11 -8.682 14.397 -1.259 1.00 0.00 C ATOM 350 CE LYS B 11 -9.473 13.344 -2.068 1.00 0.00 C ATOM 351 NZ LYS B 11 -10.271 12.503 -1.125 1.00 0.00 N ATOM 0 H LYS B 11 -5.310 13.671 -4.606 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.791 16.404 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -7.288 14.291 -3.887 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.422 13.763 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.289 16.045 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.461 15.972 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.037 13.877 -0.551 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.388 14.986 -0.674 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -10.132 13.836 -2.783 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.789 12.719 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.806 11.792 -1.662 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.631 12.025 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -10.932 13.107 -0.596 1.00 0.00 H new ATOM 365 N ALA B 12 -3.874 14.994 -1.676 1.00 0.00 N ATOM 366 CA ALA B 12 -2.780 15.275 -0.729 1.00 0.00 C ATOM 367 C ALA B 12 -1.640 16.117 -1.389 1.00 0.00 C ATOM 368 O ALA B 12 -1.625 17.312 -1.175 1.00 0.00 O ATOM 369 CB ALA B 12 -2.367 13.908 -0.167 1.00 0.00 C ATOM 0 H ALA B 12 -4.010 13.998 -1.848 1.00 0.00 H new ATOM 0 HA ALA B 12 -3.083 15.918 0.098 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -1.554 14.039 0.547 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -3.219 13.448 0.333 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -2.034 13.265 -0.982 1.00 0.00 H new ATOM 375 N ALA B 13 -0.747 15.583 -2.219 1.00 0.00 N ATOM 376 CA ALA B 13 0.228 16.357 -3.065 1.00 0.00 C ATOM 377 C ALA B 13 -0.064 17.851 -3.499 1.00 0.00 C ATOM 378 O ALA B 13 0.854 18.673 -3.540 1.00 0.00 O ATOM 379 CB ALA B 13 0.484 15.413 -4.248 1.00 0.00 C ATOM 0 H ALA B 13 -0.659 14.574 -2.343 1.00 0.00 H new ATOM 0 HA ALA B 13 1.089 16.597 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.188 15.877 -4.938 1.00 0.00 H new ATOM 0 HB2 ALA B 13 0.900 14.475 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.455 15.215 -4.766 1.00 0.00 H new ATOM 385 N GLU B 14 -1.333 18.156 -3.800 1.00 0.00 N ATOM 386 CA GLU B 14 -1.863 19.536 -3.960 1.00 0.00 C ATOM 387 C GLU B 14 -2.107 20.270 -2.567 1.00 0.00 C ATOM 388 O GLU B 14 -1.435 21.263 -2.277 1.00 0.00 O ATOM 389 CB GLU B 14 -3.166 19.348 -4.794 1.00 0.00 C ATOM 390 CG GLU B 14 -3.013 19.070 -6.319 1.00 0.00 C ATOM 391 CD GLU B 14 -2.755 20.265 -7.221 1.00 0.00 C ATOM 392 OE1 GLU B 14 -3.698 21.049 -7.455 1.00 0.00 O ATOM 393 OE2 GLU B 14 -1.631 20.386 -7.748 1.00 0.00 O ATOM 0 H GLU B 14 -2.045 17.440 -3.945 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.154 20.195 -4.461 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.728 18.523 -4.357 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.773 20.246 -4.675 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -2.194 18.363 -6.453 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.921 18.576 -6.665 1.00 0.00 H new ATOM 400 N ALA B 15 -3.050 19.811 -1.701 1.00 0.00 N ATOM 401 CA ALA B 15 -3.256 20.362 -0.316 1.00 0.00 C ATOM 402 C ALA B 15 -2.457 19.680 0.872 1.00 0.00 C ATOM 403 O ALA B 15 -1.788 20.373 1.642 1.00 0.00 O ATOM 404 CB ALA B 15 -4.784 20.385 -0.104 1.00 0.00 C ATOM 0 H ALA B 15 -3.691 19.052 -1.933 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.811 21.356 -0.273 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -5.008 20.777 0.888 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -5.246 21.022 -0.858 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.179 19.373 -0.192 1.00 0.00 H new ATOM 410 N GLY B 16 -2.612 18.358 1.085 1.00 0.00 N ATOM 411 CA GLY B 16 -1.723 17.528 1.963 1.00 0.00 C ATOM 412 C GLY B 16 -0.284 17.322 1.430 1.00 0.00 C ATOM 413 O GLY B 16 0.400 18.282 1.066 1.00 0.00 O ATOM 0 H GLY B 16 -3.362 17.819 0.653 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.667 17.998 2.945 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -2.186 16.551 2.103 1.00 0.00 H new ATOM 417 N CYS B 17 0.173 16.058 1.335 1.00 0.00 N ATOM 418 CA CYS B 17 1.414 15.719 0.602 1.00 0.00 C ATOM 419 C CYS B 17 1.542 14.196 0.220 1.00 0.00 C ATOM 420 O CYS B 17 0.980 13.264 0.788 1.00 0.00 O ATOM 421 CB CYS B 17 2.652 16.252 1.384 1.00 0.00 C ATOM 422 SG CYS B 17 2.353 16.402 3.164 1.00 0.00 S ATOM 0 H CYS B 17 -0.296 15.255 1.755 1.00 0.00 H new ATOM 0 HA CYS B 17 1.366 16.225 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS B 17 3.496 15.582 1.218 1.00 0.00 H new ATOM 0 HB3 CYS B 17 2.935 17.226 0.985 1.00 0.00 H new HETATM 427 N NH2 B 18 2.314 13.868 -0.798 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.248 6.028 0.117 1.00 0.00 CO HETATM 432 C PC3 A 20 -5.379 4.480 0.298 1.00 0.00 C HETATM 433 C1 PC3 A 20 -4.699 3.362 -0.348 1.00 0.00 C HETATM 434 C2A PC3 A 20 -3.322 3.756 -0.441 1.00 0.00 C HETATM 435 N2B PC3 A 20 -3.068 5.023 0.039 1.00 0.00 N HETATM 436 C2C PC3 A 20 -4.322 5.454 0.454 1.00 0.00 C HETATM 437 CA PC3 A 20 -2.256 2.924 -0.982 1.00 0.00 C HETATM 438 C4C PC3 A 20 -0.825 3.173 -1.057 1.00 0.00 C HETATM 439 C2 PC3 A 20 0.149 2.253 -1.580 1.00 0.00 C HETATM 440 C3 PC3 A 20 1.425 2.902 -1.326 1.00 0.00 C HETATM 441 C4A PC3 A 20 1.078 4.174 -0.787 1.00 0.00 C HETATM 442 N4B PC3 A 20 -0.278 4.363 -0.612 1.00 0.00 N HETATM 443 CB PC3 A 20 2.035 5.209 -0.446 1.00 0.00 C HETATM 444 C6C PC3 A 20 1.799 6.554 0.023 1.00 0.00 C HETATM 445 C4 PC3 A 20 2.823 7.504 0.240 1.00 0.00 C HETATM 446 C5 PC3 A 20 2.135 8.690 0.672 1.00 0.00 C HETATM 447 C6A PC3 A 20 0.781 8.316 0.710 1.00 0.00 C HETATM 448 N6B PC3 A 20 0.539 7.026 0.291 1.00 0.00 N HETATM 449 CC PC3 A 20 -0.269 9.192 1.148 1.00 0.00 C HETATM 450 C8C PC3 A 20 -1.681 8.914 1.296 1.00 0.00 C HETATM 451 C6 PC3 A 20 -2.629 9.847 1.815 1.00 0.00 C HETATM 452 C7 PC3 A 20 -3.884 9.121 1.791 1.00 0.00 C HETATM 453 C8A PC3 A 20 -3.555 7.840 1.241 1.00 0.00 C HETATM 454 N8B PC3 A 20 -2.217 7.689 0.932 1.00 0.00 N HETATM 455 CD PC3 A 20 -4.512 6.777 1.015 1.00 0.00 C HETATM 456 C8 PC3 A 20 2.815 2.378 -1.707 1.00 0.00 C HETATM 457 C9 PC3 A 20 -5.302 2.006 -0.716 1.00 0.00 C HETATM 458 C10 PC3 A 20 -5.240 9.634 2.277 1.00 0.00 C HETATM 459 C11 PC3 A 20 2.676 10.079 0.930 1.00 0.00 C HETATM 460 C12 PC3 A 20 -0.032 0.921 -2.350 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -0.957 0.906 -3.604 1.00 0.00 C HETATM 462 C14 PC3 A 20 -6.713 4.400 1.084 1.00 0.00 C HETATM 463 C15 PC3 A 20 -6.664 4.585 2.643 1.00 0.00 C HETATM 464 C16 PC3 A 20 -2.395 11.328 2.177 1.00 0.00 C HETATM 465 C17 PC3 A 20 -1.897 11.640 3.610 1.00 0.00 C HETATM 466 C18 PC3 A 20 4.208 7.394 -0.362 1.00 0.00 C HETATM 467 C19 PC3 A 20 4.140 7.839 -1.842 1.00 0.00 C HETATM 468 C21 PC3 A 20 -5.345 4.311 3.378 1.00 0.00 C HETATM 469 O1 PC3 A 20 -4.911 3.145 3.438 1.00 0.00 O HETATM 470 O2 PC3 A 20 -4.612 5.287 3.658 1.00 0.00 O HETATM 471 C22 PC3 A 20 -0.838 2.043 -4.621 1.00 0.00 C HETATM 472 O3 PC3 A 20 -1.214 3.175 -4.235 1.00 0.00 O HETATM 473 O22 PC3 A 20 -0.479 1.810 -5.787 1.00 0.00 O HETATM 474 C23 PC3 A 20 3.023 7.161 -2.628 1.00 0.00 C HETATM 475 O23 PC3 A 20 1.839 7.557 -2.446 1.00 0.00 O HETATM 476 O4 PC3 A 20 3.267 6.137 -3.284 1.00 0.00 O HETATM 477 C24 PC3 A 20 -1.285 13.039 3.829 1.00 0.00 C HETATM 478 O5 PC3 A 20 -1.605 13.995 3.091 1.00 0.00 O HETATM 479 O6 PC3 A 20 -0.437 13.144 4.734 1.00 0.00 O HETATM 0 HO32 PC3 A 20 1.367 7.582 -3.304 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -0.780 -0.030 -4.133 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -1.989 0.884 -3.253 1.00 0.00 H new HETATM 0 H192 PC3 A 20 5.094 7.624 -2.322 1.00 0.00 H new HETATM 0 H191 PC3 A 20 3.999 8.919 -1.883 1.00 0.00 H new HETATM 0 H182 PC3 A 20 4.911 8.019 0.189 1.00 0.00 H new HETATM 0 H181 PC3 A 20 4.571 6.369 -0.292 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -2.735 11.521 4.297 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -1.152 10.893 3.884 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -1.671 11.737 1.472 1.00 0.00 H new HETATM 0 H161 PC3 A 20 -3.331 11.865 2.021 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -6.958 5.611 2.863 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -7.425 3.936 3.077 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -7.385 5.157 0.679 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -7.164 3.430 0.877 1.00 0.00 H new HETATM 0 H122 PC3 A 20 0.956 0.582 -2.663 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -0.415 0.181 -1.647 1.00 0.00 H new HETATM 0 H113 PC3 A 20 3.434 10.035 1.712 1.00 0.00 H new HETATM 0 H112 PC3 A 20 3.121 10.472 0.016 1.00 0.00 H new HETATM 0 H111 PC3 A 20 1.864 10.733 1.248 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -5.177 9.883 3.336 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -5.516 10.524 1.711 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -5.995 8.862 2.130 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 -4.108 5.094 4.476 1.00 0.00 H new HETATM 0 HD PC3 A 20 -5.535 7.008 1.313 1.00 0.00 H new HETATM 0 HC PC3 A 20 0.040 10.205 1.404 1.00 0.00 H new HETATM 0 HB PC3 A 20 3.083 4.932 -0.560 1.00 0.00 H new HETATM 0 HA PC3 A 20 -2.580 1.968 -1.394 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -5.666 1.513 0.185 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -6.130 2.152 -1.409 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -4.540 1.385 -1.187 1.00 0.00 H new HETATM 0 H83 PC3 A 20 2.987 1.417 -1.222 1.00 0.00 H new HETATM 0 H82 PC3 A 20 2.873 2.254 -2.788 1.00 0.00 H new HETATM 0 H81 PC3 A 20 3.574 3.090 -1.382 1.00 0.00 H new