USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 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 Single : A 7 LYS NZ :NH3+ 157:sc= 0.189 (180deg=-0.33!) USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= -0.49 (180deg=-1.82!) USER MOD Single : A 20 PC3 O2 : rot 165:sc= -0.29 USER MOD Single : A 20 PC3 O22 : rot 167:sc= 0 USER MOD Single : A 20 PC3 O23 : rot 90:sc=-0.00175 USER MOD Single : A 20 PC3 O6 : rot 173:sc= 0 USER MOD Single : B 7 LYS NZ :NH3+ -144:sc= 0.182 (180deg=-0.0895) USER MOD Single : B 11 LYS NZ :NH3+ 169:sc= 0.414 (180deg=0.163) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -6.040 -5.138 1.270 1.00 0.00 C HETATM 2 O ACE A 0 -6.562 -5.555 2.296 1.00 0.00 O HETATM 3 CH3 ACE A 0 -5.690 -6.123 0.160 1.00 0.00 C HETATM 0 H1 ACE A 0 -6.226 -5.852 -0.749 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.617 -6.092 -0.029 1.00 0.00 H new HETATM 0 H3 ACE A 0 -5.977 -7.130 0.463 1.00 0.00 H new ATOM 7 N CYS A 1 -5.794 -3.834 1.198 1.00 0.00 N ATOM 8 CA CYS A 1 -5.100 -3.162 0.036 1.00 0.00 C ATOM 9 C CYS A 1 -3.527 -3.132 0.042 1.00 0.00 C ATOM 10 O CYS A 1 -2.965 -2.764 -0.996 1.00 0.00 O ATOM 11 CB CYS A 1 -5.695 -1.731 -0.034 1.00 0.00 C ATOM 12 SG CYS A 1 -7.316 -1.735 -0.824 1.00 0.00 S ATOM 0 H CYS A 1 -6.062 -3.183 1.936 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.291 -3.767 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.779 -1.320 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.019 -1.080 -0.589 1.00 0.00 H new ATOM 17 N GLY A 2 -2.785 -3.521 1.106 1.00 0.00 N ATOM 18 CA GLY A 2 -1.330 -3.277 1.161 1.00 0.00 C ATOM 19 C GLY A 2 -0.802 -3.023 2.584 1.00 0.00 C ATOM 20 O GLY A 2 -0.849 -1.888 3.050 1.00 0.00 O ATOM 0 H GLY A 2 -3.165 -3.997 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.810 -4.136 0.737 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.090 -2.418 0.535 1.00 0.00 H new ATOM 24 N ALA A 3 -0.270 -4.033 3.293 1.00 0.00 N ATOM 25 CA ALA A 3 0.479 -3.780 4.559 1.00 0.00 C ATOM 26 C ALA A 3 1.880 -3.108 4.366 1.00 0.00 C ATOM 27 O ALA A 3 2.289 -2.317 5.214 1.00 0.00 O ATOM 28 CB ALA A 3 0.532 -5.097 5.313 1.00 0.00 C ATOM 0 H ALA A 3 -0.336 -5.016 3.028 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.050 -3.029 5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.073 -4.959 6.249 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.482 -5.435 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.043 -5.844 4.706 1.00 0.00 H new ATOM 34 N GLU A 4 2.614 -3.402 3.277 1.00 0.00 N ATOM 35 CA GLU A 4 3.785 -2.575 2.860 1.00 0.00 C ATOM 36 C GLU A 4 3.387 -1.092 2.479 1.00 0.00 C ATOM 37 O GLU A 4 4.081 -0.141 2.845 1.00 0.00 O ATOM 38 CB GLU A 4 4.517 -3.285 1.723 1.00 0.00 C ATOM 39 CG GLU A 4 5.456 -4.466 2.113 1.00 0.00 C ATOM 40 CD GLU A 4 6.634 -4.106 3.003 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.508 -3.322 2.589 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.695 -4.576 4.156 1.00 0.00 O ATOM 0 H GLU A 4 2.427 -4.198 2.667 1.00 0.00 H new ATOM 0 HA GLU A 4 4.457 -2.477 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.771 -3.662 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.110 -2.544 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.861 -5.227 2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.840 -4.918 1.198 1.00 0.00 H new ATOM 49 N ALA A 5 2.255 -0.896 1.764 1.00 0.00 N ATOM 50 CA ALA A 5 1.623 0.449 1.600 1.00 0.00 C ATOM 51 C ALA A 5 1.281 1.129 2.964 1.00 0.00 C ATOM 52 O ALA A 5 1.683 2.272 3.129 1.00 0.00 O ATOM 53 CB ALA A 5 0.328 0.260 0.798 1.00 0.00 C ATOM 0 H ALA A 5 1.755 -1.647 1.289 1.00 0.00 H new ATOM 0 HA ALA A 5 2.332 1.100 1.090 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.159 1.225 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.563 -0.170 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.341 -0.410 1.339 1.00 0.00 H new ATOM 59 N ALA A 6 0.589 0.473 3.918 1.00 0.00 N ATOM 60 CA ALA A 6 0.430 0.978 5.314 1.00 0.00 C ATOM 61 C ALA A 6 1.755 1.282 6.111 1.00 0.00 C ATOM 62 O ALA A 6 1.831 2.306 6.795 1.00 0.00 O ATOM 63 CB ALA A 6 -0.292 -0.161 6.016 1.00 0.00 C ATOM 0 H ALA A 6 0.123 -0.419 3.752 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.079 1.941 5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.462 0.104 7.059 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.249 -0.342 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.317 -1.064 5.966 1.00 0.00 H new ATOM 69 N LYS A 7 2.785 0.405 6.015 1.00 0.00 N ATOM 70 CA LYS A 7 4.163 0.682 6.525 1.00 0.00 C ATOM 71 C LYS A 7 4.812 1.965 5.894 1.00 0.00 C ATOM 72 O LYS A 7 5.340 2.796 6.634 1.00 0.00 O ATOM 73 CB LYS A 7 4.883 -0.675 6.297 1.00 0.00 C ATOM 74 CG LYS A 7 6.349 -0.847 6.748 1.00 0.00 C ATOM 75 CD LYS A 7 6.704 -2.359 6.782 1.00 0.00 C ATOM 76 CE LYS A 7 8.190 -2.717 6.598 1.00 0.00 C ATOM 77 NZ LYS A 7 8.508 -2.723 5.142 1.00 0.00 N ATOM 0 H LYS A 7 2.690 -0.514 5.584 1.00 0.00 H new ATOM 0 HA LYS A 7 4.216 0.968 7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.295 -1.444 6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.843 -0.890 5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.015 -0.321 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.492 -0.406 7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.370 -2.767 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.132 -2.862 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.819 -1.995 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.399 -3.694 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.529 -2.574 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.236 -3.639 4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.982 -1.961 4.669 1.00 0.00 H new ATOM 91 N ALA A 8 4.730 2.157 4.563 1.00 0.00 N ATOM 92 CA ALA A 8 5.030 3.454 3.902 1.00 0.00 C ATOM 93 C ALA A 8 4.126 4.657 4.355 1.00 0.00 C ATOM 94 O ALA A 8 4.633 5.755 4.550 1.00 0.00 O ATOM 95 CB ALA A 8 4.817 3.246 2.414 1.00 0.00 C ATOM 0 H ALA A 8 4.455 1.422 3.912 1.00 0.00 H new ATOM 0 HA ALA A 8 6.049 3.725 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.026 4.175 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.488 2.465 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.784 2.949 2.232 1.00 0.00 H new ATOM 101 N HIS A 9 2.796 4.469 4.514 1.00 0.00 N ATOM 102 CA HIS A 9 1.882 5.474 5.139 1.00 0.00 C ATOM 103 C HIS A 9 2.323 5.963 6.578 1.00 0.00 C ATOM 104 O HIS A 9 2.511 7.174 6.744 1.00 0.00 O ATOM 105 CB HIS A 9 0.455 4.875 4.960 1.00 0.00 C ATOM 106 CG HIS A 9 -0.133 4.548 3.559 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.039 3.490 3.376 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.173 5.118 2.332 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.332 3.555 2.003 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.655 4.573 1.419 1.00 0.00 N ATOM 0 H HIS A 9 2.318 3.619 4.215 1.00 0.00 H new ATOM 0 HA HIS A 9 1.916 6.447 4.649 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.429 3.950 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.238 5.567 5.438 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.397 2.834 4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.934 5.861 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.004 2.886 1.485 1.00 0.00 H new ATOM 118 N ALA A 10 2.546 5.073 7.571 1.00 0.00 N ATOM 119 CA ALA A 10 3.257 5.410 8.832 1.00 0.00 C ATOM 120 C ALA A 10 4.675 6.081 8.686 1.00 0.00 C ATOM 121 O ALA A 10 4.933 7.123 9.297 1.00 0.00 O ATOM 122 CB ALA A 10 3.346 4.030 9.529 1.00 0.00 C ATOM 0 H ALA A 10 2.240 4.101 7.524 1.00 0.00 H new ATOM 0 HA ALA A 10 2.721 6.184 9.381 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.857 4.138 10.486 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.341 3.641 9.696 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.902 3.338 8.897 1.00 0.00 H new ATOM 128 N LYS A 11 5.562 5.508 7.842 1.00 0.00 N ATOM 129 CA LYS A 11 6.907 6.112 7.545 1.00 0.00 C ATOM 130 C LYS A 11 6.851 7.581 6.995 1.00 0.00 C ATOM 131 O LYS A 11 7.596 8.455 7.450 1.00 0.00 O ATOM 132 CB LYS A 11 7.698 5.120 6.636 1.00 0.00 C ATOM 133 CG LYS A 11 9.245 5.109 6.758 1.00 0.00 C ATOM 134 CD LYS A 11 10.063 5.924 5.722 1.00 0.00 C ATOM 135 CE LYS A 11 10.095 7.462 5.843 1.00 0.00 C ATOM 136 NZ LYS A 11 10.556 7.896 7.196 1.00 0.00 N ATOM 0 H LYS A 11 5.384 4.632 7.350 1.00 0.00 H new ATOM 0 HA LYS A 11 7.447 6.241 8.483 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.338 4.113 6.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.445 5.340 5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.504 5.476 7.751 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.577 4.072 6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.093 5.569 5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.679 5.679 4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.758 7.874 5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.100 7.864 5.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.881 8.583 7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.615 7.069 7.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.494 8.338 7.118 1.00 0.00 H new ATOM 150 N ALA A 12 5.948 7.851 6.037 1.00 0.00 N ATOM 151 CA ALA A 12 5.589 9.216 5.594 1.00 0.00 C ATOM 152 C ALA A 12 5.089 10.104 6.783 1.00 0.00 C ATOM 153 O ALA A 12 5.805 10.984 7.226 1.00 0.00 O ATOM 154 CB ALA A 12 4.576 9.043 4.447 1.00 0.00 C ATOM 0 H ALA A 12 5.438 7.120 5.540 1.00 0.00 H new ATOM 0 HA ALA A 12 6.454 9.767 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.273 10.023 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.036 8.477 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.700 8.507 4.813 1.00 0.00 H new ATOM 160 N ALA A 13 3.917 9.859 7.361 1.00 0.00 N ATOM 161 CA ALA A 13 3.458 10.466 8.662 1.00 0.00 C ATOM 162 C ALA A 13 4.518 10.774 9.809 1.00 0.00 C ATOM 163 O ALA A 13 4.356 11.712 10.591 1.00 0.00 O ATOM 164 CB ALA A 13 2.334 9.515 9.096 1.00 0.00 C ATOM 0 H ALA A 13 3.229 9.226 6.953 1.00 0.00 H new ATOM 0 HA ALA A 13 3.161 11.500 8.487 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.915 9.855 10.043 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.553 9.504 8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.735 8.509 9.218 1.00 0.00 H new ATOM 170 N GLU A 14 5.579 9.960 9.859 1.00 0.00 N ATOM 171 CA GLU A 14 6.834 10.201 10.639 1.00 0.00 C ATOM 172 C GLU A 14 7.769 11.298 9.972 1.00 0.00 C ATOM 173 O GLU A 14 7.828 12.419 10.484 1.00 0.00 O ATOM 174 CB GLU A 14 7.443 8.778 10.892 1.00 0.00 C ATOM 175 CG GLU A 14 8.936 8.634 11.331 1.00 0.00 C ATOM 176 CD GLU A 14 9.895 8.129 10.259 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.633 7.067 9.652 1.00 0.00 O ATOM 178 OE2 GLU A 14 10.886 8.810 9.938 1.00 0.00 O ATOM 0 H GLU A 14 5.605 9.080 9.345 1.00 0.00 H new ATOM 0 HA GLU A 14 6.662 10.670 11.608 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.833 8.295 11.655 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.318 8.204 9.974 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.288 9.605 11.679 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.981 7.955 12.182 1.00 0.00 H new ATOM 185 N ALA A 15 8.487 11.016 8.859 1.00 0.00 N ATOM 186 CA ALA A 15 9.325 12.041 8.133 1.00 0.00 C ATOM 187 C ALA A 15 8.708 12.736 6.859 1.00 0.00 C ATOM 188 O ALA A 15 8.966 13.916 6.611 1.00 0.00 O ATOM 189 CB ALA A 15 10.683 11.398 7.805 1.00 0.00 C ATOM 0 H ALA A 15 8.512 10.090 8.432 1.00 0.00 H new ATOM 0 HA ALA A 15 9.406 12.880 8.824 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.309 12.119 7.279 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.175 11.096 8.729 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.528 10.523 7.174 1.00 0.00 H new ATOM 195 N GLY A 16 7.985 11.985 6.011 1.00 0.00 N ATOM 196 CA GLY A 16 7.118 12.534 4.925 1.00 0.00 C ATOM 197 C GLY A 16 5.899 13.339 5.444 1.00 0.00 C ATOM 198 O GLY A 16 6.030 14.405 6.047 1.00 0.00 O ATOM 0 H GLY A 16 7.978 10.966 6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.720 13.177 4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.761 11.710 4.307 1.00 0.00 H new ATOM 202 N CYS A 17 4.702 12.816 5.158 1.00 0.00 N ATOM 203 CA CYS A 17 3.447 13.246 5.818 1.00 0.00 C ATOM 204 C CYS A 17 3.076 14.747 5.871 1.00 0.00 C ATOM 205 O CYS A 17 2.189 15.193 6.603 1.00 0.00 O ATOM 206 CB CYS A 17 2.470 12.655 4.756 1.00 0.00 C ATOM 207 SG CYS A 17 2.833 13.131 3.034 1.00 0.00 S ATOM 0 H CYS A 17 4.567 12.082 4.463 1.00 0.00 H new ATOM 0 HA CYS A 17 3.466 12.956 6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.490 11.568 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.456 12.972 5.000 1.00 0.00 H new HETATM 212 N NH2 A 18 3.821 15.499 5.089 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -9.543 -0.464 -4.954 1.00 0.00 C HETATM 217 O ACE B 0 -9.590 0.758 -4.845 1.00 0.00 O HETATM 218 CH3 ACE B 0 -10.768 -1.256 -5.354 1.00 0.00 C HETATM 0 H1 ACE B 0 -10.566 -1.796 -6.279 1.00 0.00 H new HETATM 0 H2 ACE B 0 -11.015 -1.966 -4.565 1.00 0.00 H new HETATM 0 H3 ACE B 0 -11.607 -0.577 -5.507 1.00 0.00 H new ATOM 222 N CYS B 1 -8.441 -1.183 -4.771 1.00 0.00 N ATOM 223 CA CYS B 1 -7.152 -0.567 -4.290 1.00 0.00 C ATOM 224 C CYS B 1 -6.321 0.309 -5.314 1.00 0.00 C ATOM 225 O CYS B 1 -5.333 0.909 -4.890 1.00 0.00 O ATOM 226 CB CYS B 1 -6.321 -1.773 -3.788 1.00 0.00 C ATOM 227 SG CYS B 1 -7.190 -2.754 -2.542 1.00 0.00 S ATOM 0 H CYS B 1 -8.386 -2.188 -4.939 1.00 0.00 H new ATOM 0 HA CYS B 1 -7.395 0.180 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -6.068 -2.411 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -5.382 -1.412 -3.369 1.00 0.00 H new ATOM 232 N GLY B 2 -6.666 0.393 -6.626 1.00 0.00 N ATOM 233 CA GLY B 2 -5.907 1.227 -7.609 1.00 0.00 C ATOM 234 C GLY B 2 -6.402 2.669 -7.871 1.00 0.00 C ATOM 235 O GLY B 2 -5.580 3.578 -7.942 1.00 0.00 O ATOM 0 H GLY B 2 -7.460 -0.103 -7.031 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.873 1.285 -7.270 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -5.901 0.698 -8.562 1.00 0.00 H new ATOM 239 N ALA B 3 -7.709 2.897 -8.077 1.00 0.00 N ATOM 240 CA ALA B 3 -8.265 4.263 -8.271 1.00 0.00 C ATOM 241 C ALA B 3 -8.445 5.131 -6.987 1.00 0.00 C ATOM 242 O ALA B 3 -8.074 6.304 -7.046 1.00 0.00 O ATOM 243 CB ALA B 3 -9.570 4.065 -9.038 1.00 0.00 C ATOM 0 H ALA B 3 -8.409 2.156 -8.115 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.539 4.862 -8.820 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.037 5.033 -9.217 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.361 3.580 -9.992 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.244 3.440 -8.453 1.00 0.00 H new ATOM 249 N GLU B 4 -8.956 4.615 -5.844 1.00 0.00 N ATOM 250 CA GLU B 4 -8.883 5.364 -4.546 1.00 0.00 C ATOM 251 C GLU B 4 -7.423 5.627 -4.039 1.00 0.00 C ATOM 252 O GLU B 4 -7.139 6.679 -3.459 1.00 0.00 O ATOM 253 CB GLU B 4 -9.867 4.777 -3.512 1.00 0.00 C ATOM 254 CG GLU B 4 -11.326 5.332 -3.618 1.00 0.00 C ATOM 255 CD GLU B 4 -11.512 6.851 -3.546 1.00 0.00 C ATOM 256 OE1 GLU B 4 -11.482 7.420 -2.436 1.00 0.00 O ATOM 257 OE2 GLU B 4 -11.666 7.485 -4.611 1.00 0.00 O ATOM 0 H GLU B 4 -9.415 3.706 -5.783 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.233 6.380 -4.729 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -9.894 3.694 -3.629 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.486 4.980 -2.511 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.750 4.986 -4.561 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -11.916 4.883 -2.819 1.00 0.00 H new ATOM 264 N ALA B 5 -6.470 4.712 -4.303 1.00 0.00 N ATOM 265 CA ALA B 5 -5.018 5.044 -4.203 1.00 0.00 C ATOM 266 C ALA B 5 -4.637 6.208 -5.165 1.00 0.00 C ATOM 267 O ALA B 5 -4.045 7.172 -4.693 1.00 0.00 O ATOM 268 CB ALA B 5 -4.196 3.844 -4.679 1.00 0.00 C ATOM 0 H ALA B 5 -6.665 3.751 -4.583 1.00 0.00 H new ATOM 0 HA ALA B 5 -4.819 5.314 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.134 4.080 -4.609 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.418 2.980 -4.053 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.450 3.617 -5.715 1.00 0.00 H new ATOM 274 N ALA B 6 -4.962 6.139 -6.475 1.00 0.00 N ATOM 275 CA ALA B 6 -4.579 7.185 -7.432 1.00 0.00 C ATOM 276 C ALA B 6 -5.125 8.634 -7.077 1.00 0.00 C ATOM 277 O ALA B 6 -4.378 9.611 -7.019 1.00 0.00 O ATOM 278 CB ALA B 6 -5.134 6.727 -8.773 1.00 0.00 C ATOM 0 H ALA B 6 -5.488 5.368 -6.887 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.495 7.298 -7.425 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -4.886 7.461 -9.539 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.697 5.764 -9.038 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.217 6.627 -8.703 1.00 0.00 H new ATOM 284 N LYS B 7 -6.446 8.707 -6.797 1.00 0.00 N ATOM 285 CA LYS B 7 -7.174 9.867 -6.203 1.00 0.00 C ATOM 286 C LYS B 7 -6.561 10.403 -4.858 1.00 0.00 C ATOM 287 O LYS B 7 -6.385 11.617 -4.716 1.00 0.00 O ATOM 288 CB LYS B 7 -8.646 9.355 -6.099 1.00 0.00 C ATOM 289 CG LYS B 7 -9.740 10.356 -5.664 1.00 0.00 C ATOM 290 CD LYS B 7 -9.911 10.451 -4.124 1.00 0.00 C ATOM 291 CE LYS B 7 -10.194 11.860 -3.579 1.00 0.00 C ATOM 292 NZ LYS B 7 -8.954 12.676 -3.703 1.00 0.00 N ATOM 0 H LYS B 7 -7.070 7.923 -6.986 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.098 10.764 -6.818 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.929 8.956 -7.073 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.659 8.522 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.496 11.343 -6.057 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.690 10.061 -6.110 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -10.727 9.793 -3.825 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -9.005 10.072 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -11.009 12.324 -4.135 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -10.509 11.806 -2.537 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -8.877 13.317 -2.887 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -8.126 12.047 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -8.992 13.234 -4.580 1.00 0.00 H new ATOM 306 N ALA B 8 -6.249 9.539 -3.868 1.00 0.00 N ATOM 307 CA ALA B 8 -5.414 9.921 -2.692 1.00 0.00 C ATOM 308 C ALA B 8 -3.992 10.496 -3.046 1.00 0.00 C ATOM 309 O ALA B 8 -3.487 11.418 -2.417 1.00 0.00 O ATOM 310 CB ALA B 8 -5.161 8.654 -1.886 1.00 0.00 C ATOM 0 H ALA B 8 -6.561 8.568 -3.854 1.00 0.00 H new ATOM 0 HA ALA B 8 -5.965 10.702 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.551 8.893 -1.015 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.113 8.234 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -4.638 7.926 -2.506 1.00 0.00 H new ATOM 316 N HIS B 9 -3.309 9.900 -4.041 1.00 0.00 N ATOM 317 CA HIS B 9 -1.938 10.319 -4.462 1.00 0.00 C ATOM 318 C HIS B 9 -1.927 11.760 -5.114 1.00 0.00 C ATOM 319 O HIS B 9 -1.078 12.593 -4.780 1.00 0.00 O ATOM 320 CB HIS B 9 -1.401 9.068 -5.207 1.00 0.00 C ATOM 321 CG HIS B 9 -1.192 7.773 -4.369 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.041 6.536 -5.000 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.319 7.604 -2.981 1.00 0.00 C ATOM 324 CE1 HIS B 9 -0.998 5.650 -3.908 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.112 6.296 -2.718 1.00 0.00 N ATOM 0 H HIS B 9 -3.680 9.118 -4.580 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.214 10.544 -3.679 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.091 8.837 -6.019 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.447 9.331 -5.664 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -0.978 6.328 -5.997 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.541 8.376 -2.259 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.887 4.580 -4.004 1.00 0.00 H new ATOM 333 N ALA B 10 -2.930 12.060 -5.961 1.00 0.00 N ATOM 334 CA ALA B 10 -3.280 13.437 -6.383 1.00 0.00 C ATOM 335 C ALA B 10 -3.716 14.382 -5.198 1.00 0.00 C ATOM 336 O ALA B 10 -3.212 15.499 -5.115 1.00 0.00 O ATOM 337 CB ALA B 10 -4.439 13.219 -7.380 1.00 0.00 C ATOM 0 H ALA B 10 -3.529 11.348 -6.378 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.418 13.951 -6.809 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.779 14.183 -7.759 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -4.093 12.604 -8.211 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.264 12.716 -6.875 1.00 0.00 H new ATOM 343 N LYS B 11 -4.595 13.943 -4.261 1.00 0.00 N ATOM 344 CA LYS B 11 -4.864 14.709 -2.984 1.00 0.00 C ATOM 345 C LYS B 11 -3.589 15.214 -2.224 1.00 0.00 C ATOM 346 O LYS B 11 -3.453 16.422 -1.964 1.00 0.00 O ATOM 347 CB LYS B 11 -5.863 13.926 -2.091 1.00 0.00 C ATOM 348 CG LYS B 11 -6.311 14.511 -0.717 1.00 0.00 C ATOM 349 CD LYS B 11 -6.476 16.043 -0.539 1.00 0.00 C ATOM 350 CE LYS B 11 -7.413 16.782 -1.519 1.00 0.00 C ATOM 351 NZ LYS B 11 -7.116 18.241 -1.462 1.00 0.00 N ATOM 0 H LYS B 11 -5.129 13.079 -4.349 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.337 15.646 -3.278 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.764 13.762 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.425 12.947 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.267 14.051 -0.466 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -5.590 14.175 0.028 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.837 16.226 0.473 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.488 16.498 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.270 16.407 -2.533 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.455 16.599 -1.256 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -7.603 18.725 -2.243 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.447 18.627 -0.555 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.090 18.390 -1.548 1.00 0.00 H new ATOM 365 N ALA B 12 -2.650 14.285 -1.980 1.00 0.00 N ATOM 366 CA ALA B 12 -1.279 14.585 -1.527 1.00 0.00 C ATOM 367 C ALA B 12 -0.593 15.697 -2.390 1.00 0.00 C ATOM 368 O ALA B 12 -0.617 16.869 -2.007 1.00 0.00 O ATOM 369 CB ALA B 12 -0.544 13.227 -1.443 1.00 0.00 C ATOM 0 H ALA B 12 -2.824 13.286 -2.094 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.259 15.042 -0.538 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.482 13.388 -1.111 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.058 12.579 -0.733 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.537 12.756 -2.426 1.00 0.00 H new ATOM 375 N ALA B 13 -0.119 15.377 -3.596 1.00 0.00 N ATOM 376 CA ALA B 13 0.319 16.370 -4.614 1.00 0.00 C ATOM 377 C ALA B 13 -0.583 17.619 -4.961 1.00 0.00 C ATOM 378 O ALA B 13 -0.108 18.495 -5.690 1.00 0.00 O ATOM 379 CB ALA B 13 0.540 15.487 -5.859 1.00 0.00 C ATOM 0 H ALA B 13 -0.022 14.411 -3.910 1.00 0.00 H new ATOM 0 HA ALA B 13 1.178 16.904 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA B 13 0.870 16.108 -6.692 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.301 14.737 -5.643 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.394 14.991 -6.124 1.00 0.00 H new ATOM 385 N GLU B 14 -1.821 17.737 -4.440 1.00 0.00 N ATOM 386 CA GLU B 14 -2.676 18.957 -4.629 1.00 0.00 C ATOM 387 C GLU B 14 -2.391 19.953 -3.464 1.00 0.00 C ATOM 388 O GLU B 14 -1.872 21.048 -3.687 1.00 0.00 O ATOM 389 CB GLU B 14 -4.155 18.503 -4.806 1.00 0.00 C ATOM 390 CG GLU B 14 -5.281 19.581 -4.916 1.00 0.00 C ATOM 391 CD GLU B 14 -6.652 19.164 -4.390 1.00 0.00 C ATOM 392 OE1 GLU B 14 -7.076 18.002 -4.576 1.00 0.00 O ATOM 393 OE2 GLU B 14 -7.244 19.927 -3.602 1.00 0.00 O ATOM 0 H GLU B 14 -2.264 17.008 -3.882 1.00 0.00 H new ATOM 0 HA GLU B 14 -2.440 19.513 -5.536 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -4.203 17.887 -5.704 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -4.402 17.857 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.960 20.471 -4.375 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -5.385 19.865 -5.963 1.00 0.00 H new ATOM 400 N ALA B 15 -2.704 19.563 -2.218 1.00 0.00 N ATOM 401 CA ALA B 15 -2.256 20.311 -1.019 1.00 0.00 C ATOM 402 C ALA B 15 -1.026 19.633 -0.333 1.00 0.00 C ATOM 403 O ALA B 15 -1.053 19.436 0.882 1.00 0.00 O ATOM 404 CB ALA B 15 -3.501 20.264 -0.143 1.00 0.00 C ATOM 0 H ALA B 15 -3.264 18.737 -2.009 1.00 0.00 H new ATOM 0 HA ALA B 15 -1.909 21.322 -1.233 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.308 20.789 0.793 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.330 20.743 -0.663 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -3.757 19.226 0.069 1.00 0.00 H new ATOM 410 N GLY B 16 0.103 19.478 -1.053 1.00 0.00 N ATOM 411 CA GLY B 16 1.261 18.553 -0.690 1.00 0.00 C ATOM 412 C GLY B 16 1.280 17.877 0.710 1.00 0.00 C ATOM 413 O GLY B 16 1.945 18.205 1.690 1.00 0.00 O ATOM 0 H GLY B 16 0.265 19.988 -1.921 1.00 0.00 H new ATOM 0 HA2 GLY B 16 1.295 17.761 -1.438 1.00 0.00 H new ATOM 0 HA3 GLY B 16 2.183 19.126 -0.791 1.00 0.00 H new ATOM 417 N CYS B 17 0.378 16.900 0.615 1.00 0.00 N ATOM 418 CA CYS B 17 -0.260 16.090 1.691 1.00 0.00 C ATOM 419 C CYS B 17 -0.515 16.724 3.116 1.00 0.00 C ATOM 420 O CYS B 17 -0.202 16.177 4.171 1.00 0.00 O ATOM 421 CB CYS B 17 0.487 14.740 1.792 1.00 0.00 C ATOM 422 SG CYS B 17 2.093 14.936 2.590 1.00 0.00 S ATOM 0 H CYS B 17 0.032 16.616 -0.301 1.00 0.00 H new ATOM 0 HA CYS B 17 -1.292 15.992 1.354 1.00 0.00 H new ATOM 0 HB2 CYS B 17 -0.117 14.029 2.356 1.00 0.00 H new ATOM 0 HB3 CYS B 17 0.623 14.322 0.795 1.00 0.00 H new HETATM 427 N NH2 B 18 -1.142 17.869 3.243 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -0.909 5.367 -0.661 1.00 0.00 CO HETATM 432 C PC3 A 20 -0.084 1.561 -2.582 1.00 0.00 C HETATM 433 C1 PC3 A 20 -1.520 1.432 -2.377 1.00 0.00 C HETATM 434 C2A PC3 A 20 -1.909 2.641 -1.719 1.00 0.00 C HETATM 435 N2B PC3 A 20 -0.865 3.511 -1.507 1.00 0.00 N HETATM 436 C2C PC3 A 20 0.230 2.818 -1.976 1.00 0.00 C HETATM 437 CA PC3 A 20 -3.262 2.965 -1.293 1.00 0.00 C HETATM 438 C4C PC3 A 20 -3.764 4.140 -0.598 1.00 0.00 C HETATM 439 C2 PC3 A 20 -5.114 4.315 -0.149 1.00 0.00 C HETATM 440 C3 PC3 A 20 -5.146 5.660 0.394 1.00 0.00 C HETATM 441 C4A PC3 A 20 -3.794 6.104 0.316 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.938 5.209 -0.306 1.00 0.00 N HETATM 443 CB PC3 A 20 -3.324 7.376 0.840 1.00 0.00 C HETATM 444 C6C PC3 A 20 -2.004 7.944 0.785 1.00 0.00 C HETATM 445 C4 PC3 A 20 -1.658 9.225 1.299 1.00 0.00 C HETATM 446 C5 PC3 A 20 -0.263 9.367 0.984 1.00 0.00 C HETATM 447 C6A PC3 A 20 0.094 8.151 0.378 1.00 0.00 C HETATM 448 N6B PC3 A 20 -0.944 7.263 0.218 1.00 0.00 N HETATM 449 CC PC3 A 20 1.430 7.855 -0.037 1.00 0.00 C HETATM 450 C8C PC3 A 20 1.972 6.628 -0.572 1.00 0.00 C HETATM 451 C6 PC3 A 20 3.363 6.392 -0.832 1.00 0.00 C HETATM 452 C7 PC3 A 20 3.382 5.061 -1.409 1.00 0.00 C HETATM 453 C8A PC3 A 20 2.022 4.637 -1.395 1.00 0.00 C HETATM 454 N8B PC3 A 20 1.146 5.561 -0.879 1.00 0.00 N HETATM 455 CD PC3 A 20 1.567 3.357 -1.873 1.00 0.00 C HETATM 456 C8 PC3 A 20 -6.341 6.357 1.051 1.00 0.00 C HETATM 457 C9 PC3 A 20 -2.410 0.277 -2.832 1.00 0.00 C HETATM 458 C10 PC3 A 20 4.596 4.290 -1.931 1.00 0.00 C HETATM 459 C11 PC3 A 20 0.694 10.486 1.344 1.00 0.00 C HETATM 460 C12 PC3 A 20 -6.186 3.223 0.074 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -6.200 2.589 1.506 1.00 0.00 C HETATM 462 C14 PC3 A 20 0.745 0.805 -3.663 1.00 0.00 C HETATM 463 C15 PC3 A 20 1.586 1.616 -4.721 1.00 0.00 C HETATM 464 C16 PC3 A 20 4.623 7.247 -0.566 1.00 0.00 C HETATM 465 C17 PC3 A 20 4.582 8.245 0.620 1.00 0.00 C HETATM 466 C18 PC3 A 20 -2.405 10.069 2.321 1.00 0.00 C HETATM 467 C19 PC3 A 20 -3.830 10.495 1.938 1.00 0.00 C HETATM 468 C21 PC3 A 20 1.089 2.998 -5.188 1.00 0.00 C HETATM 469 O1 PC3 A 20 -0.003 3.068 -5.780 1.00 0.00 O HETATM 470 O2 PC3 A 20 1.644 4.023 -4.734 1.00 0.00 O HETATM 471 C22 PC3 A 20 -4.861 2.084 2.055 1.00 0.00 C HETATM 472 O3 PC3 A 20 -4.280 1.164 1.441 1.00 0.00 O HETATM 473 O22 PC3 A 20 -4.250 2.786 2.889 1.00 0.00 O HETATM 474 C23 PC3 A 20 -3.958 11.511 0.813 1.00 0.00 C HETATM 475 O23 PC3 A 20 -4.981 11.426 0.100 1.00 0.00 O HETATM 476 O4 PC3 A 20 -3.080 12.369 0.615 1.00 0.00 O HETATM 477 C24 PC3 A 20 5.910 8.556 1.286 1.00 0.00 C HETATM 478 O5 PC3 A 20 6.172 9.743 1.553 1.00 0.00 O HETATM 479 O6 PC3 A 20 6.624 7.603 1.662 1.00 0.00 O HETATM 0 HO32 PC3 A 20 -5.694 11.978 0.484 1.00 0.00 H new HETATM 0 HO22 PC3 A 20 -3.538 2.255 3.304 1.00 0.00 H new HETATM 0 H222 PC3 A 20 -6.593 3.331 2.201 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -6.901 1.754 1.500 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -4.313 10.906 2.825 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -4.388 9.602 1.656 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -2.454 9.511 3.256 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -1.820 10.968 2.517 1.00 0.00 H new HETATM 0 H172 PC3 A 20 4.151 9.181 0.264 1.00 0.00 H new HETATM 0 H171 PC3 A 20 3.905 7.849 1.377 1.00 0.00 H new HETATM 0 H162 PC3 A 20 5.460 6.568 -0.404 1.00 0.00 H new HETATM 0 H161 PC3 A 20 4.842 7.812 -1.472 1.00 0.00 H new HETATM 0 H152 PC3 A 20 2.586 1.751 -4.309 1.00 0.00 H new HETATM 0 H151 PC3 A 20 1.688 0.989 -5.607 1.00 0.00 H new HETATM 0 H142 PC3 A 20 1.435 0.144 -3.139 1.00 0.00 H new HETATM 0 H141 PC3 A 20 0.053 0.170 -4.217 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -7.167 3.653 -0.126 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -6.031 2.429 -0.657 1.00 0.00 H new HETATM 0 H113 PC3 A 20 0.332 11.424 0.923 1.00 0.00 H new HETATM 0 H112 PC3 A 20 0.758 10.575 2.428 1.00 0.00 H new HETATM 0 H111 PC3 A 20 1.682 10.264 0.939 1.00 0.00 H new HETATM 0 H103 PC3 A 20 5.063 4.851 -2.741 1.00 0.00 H new HETATM 0 H102 PC3 A 20 5.315 4.153 -1.123 1.00 0.00 H new HETATM 0 H101 PC3 A 20 4.277 3.316 -2.301 1.00 0.00 H new HETATM 0 HO6 PC3 A 20 7.493 7.943 1.960 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 1.405 4.796 -5.287 1.00 0.00 H new HETATM 0 HD PC3 A 20 2.358 2.687 -2.211 1.00 0.00 H new HETATM 0 HC PC3 A 20 2.142 8.674 0.065 1.00 0.00 H new HETATM 0 HB PC3 A 20 -4.076 7.983 1.344 1.00 0.00 H new HETATM 0 HA PC3 A 20 -4.014 2.213 -1.531 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -2.361 0.185 -3.917 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -2.066 -0.650 -2.374 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -3.439 0.470 -2.530 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -7.164 6.417 0.339 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -6.658 5.788 1.925 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -6.052 7.362 1.357 1.00 0.00 H new