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 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+ -175:sc= 0 (180deg=-0.0367) USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= -0.182 (180deg=-1.54!) USER MOD Single : A 20 PC3 O2 : rot 175:sc=-6.71e-05 USER MOD Single : A 20 PC3 O23 : rot -84:sc= -2.44 USER MOD Single : B 7 LYS NZ :NH3+ -170:sc= 1.14 (180deg=0.843) USER MOD Single : B 11 LYS NZ :NH3+ 167:sc= 1.16 (180deg=0.828) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.436 -3.119 -1.121 1.00 0.00 C HETATM 2 O ACE A 0 -0.070 -1.949 -1.126 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.563 -4.240 -1.316 1.00 0.00 C HETATM 0 H1 ACE A 0 0.555 -4.891 -0.442 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.294 -4.817 -2.201 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.560 -3.820 -1.446 1.00 0.00 H new ATOM 7 N CYS A 1 -1.695 -3.513 -0.943 1.00 0.00 N ATOM 8 CA CYS A 1 -2.799 -2.524 -0.647 1.00 0.00 C ATOM 9 C CYS A 1 -3.220 -2.350 0.860 1.00 0.00 C ATOM 10 O CYS A 1 -3.864 -1.342 1.148 1.00 0.00 O ATOM 11 CB CYS A 1 -3.985 -2.935 -1.556 1.00 0.00 C ATOM 12 SG CYS A 1 -5.377 -1.797 -1.328 1.00 0.00 S ATOM 0 H CYS A 1 -2.001 -4.485 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.425 -1.523 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.670 -2.931 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.296 -3.953 -1.321 1.00 0.00 H new ATOM 17 N GLY A 2 -2.888 -3.240 1.823 1.00 0.00 N ATOM 18 CA GLY A 2 -3.309 -3.074 3.245 1.00 0.00 C ATOM 19 C GLY A 2 -2.178 -2.712 4.230 1.00 0.00 C ATOM 20 O GLY A 2 -2.080 -1.557 4.636 1.00 0.00 O ATOM 0 H GLY A 2 -2.333 -4.078 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.072 -2.297 3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.776 -4.000 3.579 1.00 0.00 H new ATOM 24 N ALA A 3 -1.355 -3.681 4.672 1.00 0.00 N ATOM 25 CA ALA A 3 -0.326 -3.434 5.718 1.00 0.00 C ATOM 26 C ALA A 3 1.058 -2.903 5.242 1.00 0.00 C ATOM 27 O ALA A 3 1.619 -2.061 5.940 1.00 0.00 O ATOM 28 CB ALA A 3 -0.217 -4.737 6.493 1.00 0.00 C ATOM 0 H ALA A 3 -1.376 -4.641 4.327 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.657 -2.596 6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.526 -4.629 7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.184 -4.980 6.934 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.085 -5.538 5.818 1.00 0.00 H new ATOM 34 N GLU A 4 1.630 -3.355 4.110 1.00 0.00 N ATOM 35 CA GLU A 4 2.801 -2.658 3.495 1.00 0.00 C ATOM 36 C GLU A 4 2.457 -1.207 2.974 1.00 0.00 C ATOM 37 O GLU A 4 3.252 -0.274 3.114 1.00 0.00 O ATOM 38 CB GLU A 4 3.443 -3.573 2.457 1.00 0.00 C ATOM 39 CG GLU A 4 4.276 -4.774 3.011 1.00 0.00 C ATOM 40 CD GLU A 4 5.403 -4.434 3.990 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.515 -4.094 3.541 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.174 -4.496 5.217 1.00 0.00 O ATOM 0 H GLU A 4 1.316 -4.182 3.603 1.00 0.00 H new ATOM 0 HA GLU A 4 3.548 -2.468 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.655 -3.970 1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.093 -2.969 1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.592 -5.464 3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.709 -5.307 2.165 1.00 0.00 H new ATOM 49 N ALA A 5 1.245 -1.008 2.412 1.00 0.00 N ATOM 50 CA ALA A 5 0.670 0.350 2.171 1.00 0.00 C ATOM 51 C ALA A 5 0.565 1.187 3.488 1.00 0.00 C ATOM 52 O ALA A 5 1.082 2.300 3.489 1.00 0.00 O ATOM 53 CB ALA A 5 -0.739 0.129 1.603 1.00 0.00 C ATOM 0 H ALA A 5 0.637 -1.770 2.112 1.00 0.00 H new ATOM 0 HA ALA A 5 1.315 0.906 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.208 1.093 1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.672 -0.437 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.339 -0.427 2.324 1.00 0.00 H new ATOM 59 N ALA A 6 -0.052 0.691 4.583 1.00 0.00 N ATOM 60 CA ALA A 6 0.020 1.343 5.922 1.00 0.00 C ATOM 61 C ALA A 6 1.460 1.602 6.500 1.00 0.00 C ATOM 62 O ALA A 6 1.689 2.669 7.067 1.00 0.00 O ATOM 63 CB ALA A 6 -0.672 0.357 6.849 1.00 0.00 C ATOM 0 H ALA A 6 -0.610 -0.163 4.572 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.423 2.335 5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.670 0.750 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.700 0.208 6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.143 -0.596 6.827 1.00 0.00 H new ATOM 69 N LYS A 7 2.413 0.646 6.367 1.00 0.00 N ATOM 70 CA LYS A 7 3.859 0.873 6.658 1.00 0.00 C ATOM 71 C LYS A 7 4.499 2.041 5.836 1.00 0.00 C ATOM 72 O LYS A 7 5.232 2.849 6.407 1.00 0.00 O ATOM 73 CB LYS A 7 4.562 -0.498 6.455 1.00 0.00 C ATOM 74 CG LYS A 7 6.091 -0.561 6.658 1.00 0.00 C ATOM 75 CD LYS A 7 6.554 -0.167 8.082 1.00 0.00 C ATOM 76 CE LYS A 7 8.077 -0.222 8.293 1.00 0.00 C ATOM 77 NZ LYS A 7 8.526 -1.649 8.243 1.00 0.00 N ATOM 0 H LYS A 7 2.206 -0.303 6.056 1.00 0.00 H new ATOM 0 HA LYS A 7 3.989 1.220 7.683 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.104 -1.213 7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.344 -0.839 5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.434 -1.573 6.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.571 0.099 5.935 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.206 0.843 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.075 -0.830 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.585 0.359 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.340 0.222 9.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.540 -1.702 8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.987 -2.207 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.363 -2.031 7.289 1.00 0.00 H new ATOM 91 N ALA A 8 4.236 2.132 4.523 1.00 0.00 N ATOM 92 CA ALA A 8 4.535 3.335 3.713 1.00 0.00 C ATOM 93 C ALA A 8 3.785 4.638 4.167 1.00 0.00 C ATOM 94 O ALA A 8 4.392 5.701 4.182 1.00 0.00 O ATOM 95 CB ALA A 8 4.126 2.998 2.294 1.00 0.00 C ATOM 0 H ALA A 8 3.810 1.376 3.988 1.00 0.00 H new ATOM 0 HA ALA A 8 5.595 3.564 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.324 3.852 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.697 2.138 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.062 2.762 2.268 1.00 0.00 H new ATOM 101 N HIS A 9 2.484 4.564 4.520 1.00 0.00 N ATOM 102 CA HIS A 9 1.718 5.679 5.166 1.00 0.00 C ATOM 103 C HIS A 9 2.315 6.201 6.539 1.00 0.00 C ATOM 104 O HIS A 9 2.515 7.412 6.674 1.00 0.00 O ATOM 105 CB HIS A 9 0.240 5.189 5.117 1.00 0.00 C ATOM 106 CG HIS A 9 -0.450 4.841 3.764 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.428 3.837 3.667 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.148 5.321 2.498 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.736 3.827 2.289 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.001 4.751 1.627 1.00 0.00 N ATOM 0 H HIS A 9 1.921 3.727 4.368 1.00 0.00 H new ATOM 0 HA HIS A 9 1.798 6.630 4.640 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.179 4.299 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.366 5.958 5.595 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.819 3.258 4.410 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.633 6.027 2.255 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.459 3.172 1.826 1.00 0.00 H new ATOM 118 N ALA A 10 2.640 5.335 7.520 1.00 0.00 N ATOM 119 CA ALA A 10 3.485 5.700 8.685 1.00 0.00 C ATOM 120 C ALA A 10 4.926 6.226 8.343 1.00 0.00 C ATOM 121 O ALA A 10 5.305 7.302 8.814 1.00 0.00 O ATOM 122 CB ALA A 10 3.538 4.387 9.496 1.00 0.00 C ATOM 0 H ALA A 10 2.327 4.364 7.531 1.00 0.00 H new ATOM 0 HA ALA A 10 3.058 6.550 9.218 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.142 4.536 10.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.528 4.097 9.785 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.981 3.600 8.886 1.00 0.00 H new ATOM 128 N LYS A 11 5.688 5.509 7.481 1.00 0.00 N ATOM 129 CA LYS A 11 6.994 6.026 6.936 1.00 0.00 C ATOM 130 C LYS A 11 6.934 7.470 6.327 1.00 0.00 C ATOM 131 O LYS A 11 7.801 8.306 6.582 1.00 0.00 O ATOM 132 CB LYS A 11 7.554 4.948 5.960 1.00 0.00 C ATOM 133 CG LYS A 11 8.917 5.219 5.268 1.00 0.00 C ATOM 134 CD LYS A 11 10.106 5.430 6.238 1.00 0.00 C ATOM 135 CE LYS A 11 10.725 6.838 6.123 1.00 0.00 C ATOM 136 NZ LYS A 11 11.590 7.069 7.312 1.00 0.00 N ATOM 0 H LYS A 11 5.435 4.580 7.144 1.00 0.00 H new ATOM 0 HA LYS A 11 7.687 6.171 7.765 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.642 4.013 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.811 4.788 5.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.147 4.381 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.819 6.103 4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.768 5.269 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.873 4.683 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.309 6.922 5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.941 7.594 6.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.498 8.058 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.296 6.436 8.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.581 6.875 7.063 1.00 0.00 H new ATOM 150 N ALA A 12 5.882 7.743 5.556 1.00 0.00 N ATOM 151 CA ALA A 12 5.499 9.091 5.108 1.00 0.00 C ATOM 152 C ALA A 12 5.266 10.082 6.303 1.00 0.00 C ATOM 153 O ALA A 12 6.145 10.849 6.649 1.00 0.00 O ATOM 154 CB ALA A 12 4.281 8.854 4.201 1.00 0.00 C ATOM 0 H ALA A 12 5.253 7.017 5.214 1.00 0.00 H new ATOM 0 HA ALA A 12 6.289 9.601 4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.922 9.809 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.567 8.212 3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.489 8.373 4.774 1.00 0.00 H new ATOM 160 N ALA A 13 4.138 10.035 6.998 1.00 0.00 N ATOM 161 CA ALA A 13 3.889 10.753 8.298 1.00 0.00 C ATOM 162 C ALA A 13 5.052 10.946 9.367 1.00 0.00 C ATOM 163 O ALA A 13 5.021 11.863 10.190 1.00 0.00 O ATOM 164 CB ALA A 13 2.686 9.977 8.860 1.00 0.00 C ATOM 0 H ALA A 13 3.333 9.490 6.689 1.00 0.00 H new ATOM 0 HA ALA A 13 3.749 11.813 8.084 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.396 10.402 9.821 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.850 10.048 8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.959 8.930 8.994 1.00 0.00 H new ATOM 170 N GLU A 14 6.039 10.050 9.314 1.00 0.00 N ATOM 171 CA GLU A 14 7.359 10.147 10.012 1.00 0.00 C ATOM 172 C GLU A 14 8.384 11.081 9.241 1.00 0.00 C ATOM 173 O GLU A 14 8.679 12.180 9.717 1.00 0.00 O ATOM 174 CB GLU A 14 7.802 8.663 10.233 1.00 0.00 C ATOM 175 CG GLU A 14 9.193 8.370 10.877 1.00 0.00 C ATOM 176 CD GLU A 14 10.173 7.556 10.039 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.811 6.510 9.460 1.00 0.00 O ATOM 178 OE2 GLU A 14 11.330 7.989 9.886 1.00 0.00 O ATOM 0 H GLU A 14 5.955 9.194 8.765 1.00 0.00 H new ATOM 0 HA GLU A 14 7.303 10.652 10.976 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.046 8.184 10.855 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.779 8.166 9.263 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.663 9.322 11.122 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.029 7.844 11.818 1.00 0.00 H new ATOM 185 N ALA A 15 8.927 10.665 8.075 1.00 0.00 N ATOM 186 CA ALA A 15 9.787 11.526 7.192 1.00 0.00 C ATOM 187 C ALA A 15 9.119 12.196 5.923 1.00 0.00 C ATOM 188 O ALA A 15 9.434 13.346 5.609 1.00 0.00 O ATOM 189 CB ALA A 15 11.016 10.672 6.829 1.00 0.00 C ATOM 0 H ALA A 15 8.789 9.723 7.708 1.00 0.00 H new ATOM 0 HA ALA A 15 10.036 12.420 7.764 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.681 11.247 6.185 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.545 10.391 7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.692 9.773 6.305 1.00 0.00 H new ATOM 195 N GLY A 16 8.295 11.466 5.146 1.00 0.00 N ATOM 196 CA GLY A 16 7.400 12.044 4.092 1.00 0.00 C ATOM 197 C GLY A 16 6.206 12.876 4.617 1.00 0.00 C ATOM 198 O GLY A 16 6.380 13.804 5.410 1.00 0.00 O ATOM 0 H GLY A 16 8.222 10.452 5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.000 12.675 3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.012 11.228 3.482 1.00 0.00 H new ATOM 202 N CYS A 17 4.976 12.515 4.204 1.00 0.00 N ATOM 203 CA CYS A 17 3.752 13.041 4.841 1.00 0.00 C ATOM 204 C CYS A 17 2.547 12.125 4.515 1.00 0.00 C ATOM 205 O CYS A 17 1.536 12.455 3.887 1.00 0.00 O ATOM 206 CB CYS A 17 3.519 14.491 4.346 1.00 0.00 C ATOM 207 SG CYS A 17 3.342 14.457 2.545 1.00 0.00 S ATOM 0 H CYS A 17 4.803 11.865 3.437 1.00 0.00 H new ATOM 0 HA CYS A 17 3.864 13.055 5.925 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.625 14.910 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.355 15.129 4.633 1.00 0.00 H new HETATM 212 N NH2 A 18 2.687 10.915 5.013 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -9.599 0.322 -5.976 1.00 0.00 C HETATM 217 O ACE B 0 -9.454 1.536 -6.070 1.00 0.00 O HETATM 218 CH3 ACE B 0 -10.857 -0.347 -6.482 1.00 0.00 C HETATM 0 H1 ACE B 0 -10.598 -1.072 -7.254 1.00 0.00 H new HETATM 0 H2 ACE B 0 -11.354 -0.858 -5.657 1.00 0.00 H new HETATM 0 H3 ACE B 0 -11.526 0.405 -6.900 1.00 0.00 H new ATOM 222 N CYS B 1 -8.675 -0.502 -5.487 1.00 0.00 N ATOM 223 CA CYS B 1 -7.398 0.013 -4.853 1.00 0.00 C ATOM 224 C CYS B 1 -6.334 0.706 -5.804 1.00 0.00 C ATOM 225 O CYS B 1 -5.367 1.269 -5.290 1.00 0.00 O ATOM 226 CB CYS B 1 -6.786 -1.170 -4.056 1.00 0.00 C ATOM 227 SG CYS B 1 -5.572 -0.536 -2.877 1.00 0.00 S ATOM 0 H CYS B 1 -8.756 -1.519 -5.502 1.00 0.00 H new ATOM 0 HA CYS B 1 -7.679 0.852 -4.217 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -7.571 -1.713 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -6.312 -1.876 -4.738 1.00 0.00 H new ATOM 232 N GLY B 2 -6.478 0.694 -7.154 1.00 0.00 N ATOM 233 CA GLY B 2 -5.633 1.527 -8.062 1.00 0.00 C ATOM 234 C GLY B 2 -6.113 2.979 -8.319 1.00 0.00 C ATOM 235 O GLY B 2 -5.312 3.905 -8.219 1.00 0.00 O ATOM 0 H GLY B 2 -7.167 0.121 -7.641 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.626 1.570 -7.647 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -5.560 1.017 -9.023 1.00 0.00 H new ATOM 239 N ALA B 3 -7.387 3.192 -8.684 1.00 0.00 N ATOM 240 CA ALA B 3 -7.964 4.555 -8.853 1.00 0.00 C ATOM 241 C ALA B 3 -8.331 5.340 -7.551 1.00 0.00 C ATOM 242 O ALA B 3 -8.043 6.539 -7.501 1.00 0.00 O ATOM 243 CB ALA B 3 -9.165 4.368 -9.777 1.00 0.00 C ATOM 0 H ALA B 3 -8.049 2.439 -8.871 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.194 5.206 -9.267 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -9.645 5.331 -9.950 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -8.831 3.953 -10.728 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -9.878 3.686 -9.314 1.00 0.00 H new ATOM 249 N GLU B 4 -8.928 4.724 -6.505 1.00 0.00 N ATOM 250 CA GLU B 4 -9.050 5.377 -5.162 1.00 0.00 C ATOM 251 C GLU B 4 -7.668 5.737 -4.501 1.00 0.00 C ATOM 252 O GLU B 4 -7.507 6.816 -3.917 1.00 0.00 O ATOM 253 CB GLU B 4 -10.027 4.559 -4.282 1.00 0.00 C ATOM 254 CG GLU B 4 -11.535 4.612 -4.684 1.00 0.00 C ATOM 255 CD GLU B 4 -12.203 5.979 -4.742 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.359 6.644 -3.696 1.00 0.00 O ATOM 257 OE2 GLU B 4 -12.599 6.418 -5.842 1.00 0.00 O ATOM 0 H GLU B 4 -9.331 3.788 -6.553 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.492 6.366 -5.286 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -9.707 3.517 -4.294 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.935 4.909 -3.254 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.638 4.146 -5.664 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -12.092 3.996 -3.978 1.00 0.00 H new ATOM 264 N ALA B 5 -6.642 4.873 -4.661 1.00 0.00 N ATOM 265 CA ALA B 5 -5.229 5.272 -4.392 1.00 0.00 C ATOM 266 C ALA B 5 -4.789 6.471 -5.276 1.00 0.00 C ATOM 267 O ALA B 5 -4.277 7.426 -4.705 1.00 0.00 O ATOM 268 CB ALA B 5 -4.293 4.126 -4.791 1.00 0.00 C ATOM 0 H ALA B 5 -6.755 3.907 -4.970 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.174 5.527 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.260 4.415 -4.596 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.538 3.237 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.415 3.910 -5.852 1.00 0.00 H new ATOM 274 N ALA B 6 -4.964 6.442 -6.616 1.00 0.00 N ATOM 275 CA ALA B 6 -4.497 7.527 -7.493 1.00 0.00 C ATOM 276 C ALA B 6 -5.066 8.963 -7.129 1.00 0.00 C ATOM 277 O ALA B 6 -4.320 9.927 -6.966 1.00 0.00 O ATOM 278 CB ALA B 6 -4.930 7.135 -8.898 1.00 0.00 C ATOM 0 H ALA B 6 -5.425 5.677 -7.109 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.417 7.628 -7.383 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -4.613 7.903 -9.604 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.473 6.183 -9.167 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.015 7.038 -8.931 1.00 0.00 H new ATOM 284 N LYS B 7 -6.403 9.031 -6.954 1.00 0.00 N ATOM 285 CA LYS B 7 -7.175 10.170 -6.371 1.00 0.00 C ATOM 286 C LYS B 7 -6.652 10.657 -4.973 1.00 0.00 C ATOM 287 O LYS B 7 -6.381 11.848 -4.815 1.00 0.00 O ATOM 288 CB LYS B 7 -8.619 9.571 -6.351 1.00 0.00 C ATOM 289 CG LYS B 7 -9.799 10.382 -5.761 1.00 0.00 C ATOM 290 CD LYS B 7 -11.014 9.432 -5.621 1.00 0.00 C ATOM 291 CE LYS B 7 -12.292 10.060 -5.042 1.00 0.00 C ATOM 292 NZ LYS B 7 -13.262 8.943 -4.859 1.00 0.00 N ATOM 0 H LYS B 7 -7.012 8.259 -7.226 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.093 11.096 -6.940 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.880 9.326 -7.381 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.569 8.630 -5.803 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.527 10.798 -4.791 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -10.046 11.222 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.246 9.023 -6.604 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.725 8.594 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.086 10.555 -4.093 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.693 10.817 -5.716 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.199 9.331 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.322 8.388 -5.737 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -12.942 8.329 -4.083 1.00 0.00 H new ATOM 306 N ALA B 8 -6.463 9.768 -3.973 1.00 0.00 N ATOM 307 CA ALA B 8 -5.716 10.112 -2.728 1.00 0.00 C ATOM 308 C ALA B 8 -4.226 10.587 -2.899 1.00 0.00 C ATOM 309 O ALA B 8 -3.703 11.330 -2.071 1.00 0.00 O ATOM 310 CB ALA B 8 -5.616 8.823 -1.932 1.00 0.00 C ATOM 0 H ALA B 8 -6.813 8.810 -3.997 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.263 10.942 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.076 9.010 -1.004 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.617 8.458 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.082 8.074 -2.517 1.00 0.00 H new ATOM 316 N HIS B 9 -3.519 10.037 -3.903 1.00 0.00 N ATOM 317 CA HIS B 9 -2.101 10.370 -4.218 1.00 0.00 C ATOM 318 C HIS B 9 -1.984 11.832 -4.798 1.00 0.00 C ATOM 319 O HIS B 9 -1.200 12.624 -4.268 1.00 0.00 O ATOM 320 CB HIS B 9 -1.595 9.132 -5.013 1.00 0.00 C ATOM 321 CG HIS B 9 -1.420 7.797 -4.231 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.145 6.586 -4.874 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.623 7.584 -2.870 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.087 5.679 -3.791 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.317 6.297 -2.603 1.00 0.00 N ATOM 0 H HIS B 9 -3.914 9.338 -4.532 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.410 10.485 -3.383 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.290 8.952 -5.833 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.634 9.389 -5.459 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.019 6.404 -5.870 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.965 8.318 -2.155 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.884 4.623 -3.895 1.00 0.00 H new ATOM 333 N ALA B 10 -2.815 12.192 -5.796 1.00 0.00 N ATOM 334 CA ALA B 10 -3.063 13.591 -6.227 1.00 0.00 C ATOM 335 C ALA B 10 -3.549 14.574 -5.093 1.00 0.00 C ATOM 336 O ALA B 10 -2.938 15.631 -4.883 1.00 0.00 O ATOM 337 CB ALA B 10 -4.141 13.403 -7.326 1.00 0.00 C ATOM 0 H ALA B 10 -3.345 11.509 -6.338 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.144 14.075 -6.557 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.418 14.375 -7.734 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.743 12.775 -8.123 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.021 12.927 -6.894 1.00 0.00 H new ATOM 343 N LYS B 11 -4.597 14.191 -4.323 1.00 0.00 N ATOM 344 CA LYS B 11 -5.058 15.001 -3.142 1.00 0.00 C ATOM 345 C LYS B 11 -3.954 15.288 -2.072 1.00 0.00 C ATOM 346 O LYS B 11 -3.901 16.375 -1.501 1.00 0.00 O ATOM 347 CB LYS B 11 -6.312 14.325 -2.524 1.00 0.00 C ATOM 348 CG LYS B 11 -7.146 15.225 -1.563 1.00 0.00 C ATOM 349 CD LYS B 11 -7.194 14.774 -0.083 1.00 0.00 C ATOM 350 CE LYS B 11 -5.878 15.002 0.685 1.00 0.00 C ATOM 351 NZ LYS B 11 -6.008 14.541 2.089 1.00 0.00 N ATOM 0 H LYS B 11 -5.139 13.342 -4.485 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.315 15.993 -3.515 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.959 13.988 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.994 13.436 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.741 16.236 -1.601 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.167 15.276 -1.940 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.996 15.311 0.424 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.446 13.714 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -5.066 14.466 0.194 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -5.618 16.060 0.666 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -5.066 14.495 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -6.605 15.208 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.444 13.597 2.105 1.00 0.00 H new ATOM 365 N ALA B 12 -3.104 14.290 -1.779 1.00 0.00 N ATOM 366 CA ALA B 12 -1.861 14.471 -1.003 1.00 0.00 C ATOM 367 C ALA B 12 -0.890 15.494 -1.678 1.00 0.00 C ATOM 368 O ALA B 12 -0.773 16.605 -1.202 1.00 0.00 O ATOM 369 CB ALA B 12 -1.241 13.082 -0.805 1.00 0.00 C ATOM 0 H ALA B 12 -3.259 13.326 -2.075 1.00 0.00 H new ATOM 0 HA ALA B 12 -2.077 14.911 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.317 13.174 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.941 12.445 -0.264 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.024 12.639 -1.777 1.00 0.00 H new ATOM 375 N ALA B 13 -0.270 15.202 -2.816 1.00 0.00 N ATOM 376 CA ALA B 13 0.468 16.199 -3.670 1.00 0.00 C ATOM 377 C ALA B 13 -0.054 17.700 -3.759 1.00 0.00 C ATOM 378 O ALA B 13 0.727 18.639 -3.923 1.00 0.00 O ATOM 379 CB ALA B 13 0.560 15.479 -5.023 1.00 0.00 C ATOM 0 H ALA B 13 -0.250 14.257 -3.200 1.00 0.00 H new ATOM 0 HA ALA B 13 1.424 16.436 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.084 16.113 -5.738 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.105 14.543 -4.901 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.444 15.269 -5.392 1.00 0.00 H new ATOM 385 N GLU B 14 -1.377 17.861 -3.631 1.00 0.00 N ATOM 386 CA GLU B 14 -2.080 19.146 -3.372 1.00 0.00 C ATOM 387 C GLU B 14 -2.084 19.434 -1.805 1.00 0.00 C ATOM 388 O GLU B 14 -1.136 20.029 -1.290 1.00 0.00 O ATOM 389 CB GLU B 14 -3.462 18.986 -4.094 1.00 0.00 C ATOM 390 CG GLU B 14 -4.577 20.040 -3.801 1.00 0.00 C ATOM 391 CD GLU B 14 -5.892 19.486 -3.253 1.00 0.00 C ATOM 392 OE1 GLU B 14 -5.869 18.709 -2.270 1.00 0.00 O ATOM 393 OE2 GLU B 14 -6.956 19.815 -3.810 1.00 0.00 O ATOM 0 H GLU B 14 -2.022 17.075 -3.706 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.609 20.044 -3.771 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.278 18.987 -5.168 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.858 18.003 -3.839 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.186 20.766 -3.088 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -4.789 20.582 -4.723 1.00 0.00 H new ATOM 400 N ALA B 15 -3.137 19.016 -1.050 1.00 0.00 N ATOM 401 CA ALA B 15 -3.439 19.286 0.414 1.00 0.00 C ATOM 402 C ALA B 15 -2.357 18.696 1.412 1.00 0.00 C ATOM 403 O ALA B 15 -2.035 19.250 2.467 1.00 0.00 O ATOM 404 CB ALA B 15 -3.562 20.801 0.434 1.00 0.00 C ATOM 0 H ALA B 15 -3.864 18.434 -1.467 1.00 0.00 H new ATOM 0 HA ALA B 15 -4.337 18.784 0.775 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -3.783 21.135 1.448 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -2.625 21.247 0.101 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.367 21.110 -0.233 1.00 0.00 H new ATOM 410 N GLY B 16 -1.936 17.480 1.100 1.00 0.00 N ATOM 411 CA GLY B 16 -0.776 16.774 1.723 1.00 0.00 C ATOM 412 C GLY B 16 0.606 17.223 1.193 1.00 0.00 C ATOM 413 O GLY B 16 0.959 18.403 1.236 1.00 0.00 O ATOM 0 H GLY B 16 -2.395 16.919 0.382 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -0.807 16.932 2.801 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -0.885 15.703 1.555 1.00 0.00 H new ATOM 417 N CYS B 17 1.388 16.250 0.692 1.00 0.00 N ATOM 418 CA CYS B 17 2.588 16.527 -0.132 1.00 0.00 C ATOM 419 C CYS B 17 3.078 15.342 -1.041 1.00 0.00 C ATOM 420 O CYS B 17 3.564 15.555 -2.148 1.00 0.00 O ATOM 421 CB CYS B 17 3.734 17.047 0.779 1.00 0.00 C ATOM 422 SG CYS B 17 4.614 15.700 1.616 1.00 0.00 S ATOM 0 H CYS B 17 1.212 15.257 0.843 1.00 0.00 H new ATOM 0 HA CYS B 17 2.285 17.293 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS B 17 4.440 17.621 0.179 1.00 0.00 H new ATOM 0 HB3 CYS B 17 3.322 17.727 1.524 1.00 0.00 H new HETATM 427 N NH2 B 18 3.023 14.074 -0.669 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.158 5.414 -0.503 1.00 0.00 CO HETATM 432 C PC3 A 20 3.054 6.800 -0.618 1.00 0.00 C HETATM 433 C1 PC3 A 20 3.214 5.426 -1.053 1.00 0.00 C HETATM 434 C2A PC3 A 20 1.890 4.886 -1.063 1.00 0.00 C HETATM 435 N2B PC3 A 20 0.909 5.760 -0.654 1.00 0.00 N HETATM 436 C2C PC3 A 20 1.640 6.905 -0.364 1.00 0.00 C HETATM 437 CA PC3 A 20 1.569 3.540 -1.465 1.00 0.00 C HETATM 438 C4C PC3 A 20 0.281 2.930 -1.711 1.00 0.00 C HETATM 439 C2 PC3 A 20 0.100 1.664 -2.350 1.00 0.00 C HETATM 440 C3 PC3 A 20 -1.333 1.430 -2.259 1.00 0.00 C HETATM 441 C4A PC3 A 20 -1.860 2.625 -1.680 1.00 0.00 C HETATM 442 N4B PC3 A 20 -0.898 3.550 -1.339 1.00 0.00 N HETATM 443 CB PC3 A 20 -3.274 2.891 -1.464 1.00 0.00 C HETATM 444 C6C PC3 A 20 -3.905 4.055 -0.881 1.00 0.00 C HETATM 445 C4 PC3 A 20 -5.300 4.191 -0.689 1.00 0.00 C HETATM 446 C5 PC3 A 20 -5.456 5.487 -0.080 1.00 0.00 C HETATM 447 C6A PC3 A 20 -4.145 5.996 0.026 1.00 0.00 C HETATM 448 N6B PC3 A 20 -3.178 5.141 -0.451 1.00 0.00 N HETATM 449 CC PC3 A 20 -3.824 7.289 0.580 1.00 0.00 C HETATM 450 C8C PC3 A 20 -2.538 7.958 0.657 1.00 0.00 C HETATM 451 C6 PC3 A 20 -2.341 9.287 1.131 1.00 0.00 C HETATM 452 C7 PC3 A 20 -0.913 9.504 1.020 1.00 0.00 C HETATM 453 C8A PC3 A 20 -0.408 8.301 0.463 1.00 0.00 C HETATM 454 N8B PC3 A 20 -1.376 7.330 0.256 1.00 0.00 N HETATM 455 CD PC3 A 20 0.986 8.085 0.138 1.00 0.00 C HETATM 456 C8 PC3 A 20 -2.112 0.307 -2.944 1.00 0.00 C HETATM 457 C9 PC3 A 20 4.499 4.757 -1.546 1.00 0.00 C HETATM 458 C10 PC3 A 20 -0.114 10.728 1.464 1.00 0.00 C HETATM 459 C11 PC3 A 20 -6.720 6.140 0.430 1.00 0.00 C HETATM 460 C12 PC3 A 20 1.107 0.824 -3.187 1.00 0.00 C HETATM 461 CX5 PC3 A 20 2.142 1.531 -4.128 1.00 0.00 C HETATM 462 C14 PC3 A 20 4.111 7.913 -0.753 1.00 0.00 C HETATM 463 C15 PC3 A 20 4.971 8.206 0.503 1.00 0.00 C HETATM 464 C16 PC3 A 20 -3.389 10.369 1.395 1.00 0.00 C HETATM 465 C17 PC3 A 20 -3.804 10.621 2.854 1.00 0.00 C HETATM 466 C18 PC3 A 20 -6.318 3.069 -0.783 1.00 0.00 C HETATM 467 C19 PC3 A 20 -6.501 2.432 0.618 1.00 0.00 C HETATM 468 C21 PC3 A 20 4.741 9.570 1.156 1.00 0.00 C HETATM 469 O1 PC3 A 20 5.703 10.173 1.660 1.00 0.00 O HETATM 470 O2 PC3 A 20 3.566 9.993 1.242 1.00 0.00 O HETATM 471 C22 PC3 A 20 1.687 2.707 -5.006 1.00 0.00 C HETATM 472 O3 PC3 A 20 1.323 3.761 -4.425 1.00 0.00 O HETATM 473 O22 PC3 A 20 1.636 2.582 -6.239 1.00 0.00 O HETATM 474 C23 PC3 A 20 -5.214 2.430 1.433 1.00 0.00 C HETATM 475 O23 PC3 A 20 -4.185 1.946 0.897 1.00 0.00 O HETATM 476 O4 PC3 A 20 -5.112 3.139 2.453 1.00 0.00 O HETATM 477 C24 PC3 A 20 -4.625 11.903 2.921 1.00 0.00 C HETATM 478 O5 PC3 A 20 -5.816 11.870 2.547 1.00 0.00 O HETATM 479 O6 PC3 A 20 -4.063 12.972 3.225 1.00 0.00 O HETATM 0 HO32 PC3 A 20 -4.185 0.972 1.009 1.00 0.00 H new HETATM 0 H222 PC3 A 20 2.961 1.888 -3.503 1.00 0.00 H new HETATM 0 H221 PC3 A 20 2.555 0.770 -4.790 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -6.856 1.408 0.504 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -7.271 2.977 1.163 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -7.270 3.455 -1.148 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -5.984 2.317 -1.497 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -4.387 9.780 3.230 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -2.921 10.706 3.487 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -3.013 11.307 0.986 1.00 0.00 H new HETATM 0 H161 PC3 A 20 -4.286 10.112 0.831 1.00 0.00 H new HETATM 0 H152 PC3 A 20 4.776 7.431 1.244 1.00 0.00 H new HETATM 0 H151 PC3 A 20 6.023 8.127 0.228 1.00 0.00 H new HETATM 0 H142 PC3 A 20 4.781 7.650 -1.571 1.00 0.00 H new HETATM 0 H141 PC3 A 20 3.603 8.833 -1.041 1.00 0.00 H new HETATM 0 H122 PC3 A 20 1.675 0.211 -2.487 1.00 0.00 H new HETATM 0 H121 PC3 A 20 0.522 0.143 -3.806 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -7.432 6.243 -0.389 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -7.157 5.523 1.215 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -6.484 7.125 0.832 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -0.474 11.610 0.934 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -0.238 10.874 2.537 1.00 0.00 H new HETATM 0 H101 PC3 A 20 0.941 10.575 1.238 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 3.556 10.831 1.750 1.00 0.00 H new HETATM 0 HD PC3 A 20 1.638 8.944 0.297 1.00 0.00 H new HETATM 0 HC PC3 A 20 -4.665 7.841 1.000 1.00 0.00 H new HETATM 0 HB PC3 A 20 -3.954 2.102 -1.787 1.00 0.00 H new HETATM 0 HA PC3 A 20 2.427 2.882 -1.605 1.00 0.00 H new HETATM 0 H93 PC3 A 20 4.866 5.280 -2.429 1.00 0.00 H new HETATM 0 H92 PC3 A 20 5.254 4.797 -0.761 1.00 0.00 H new HETATM 0 H91 PC3 A 20 4.294 3.717 -1.799 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -1.992 0.387 -4.024 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -1.732 -0.657 -2.608 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -3.169 0.389 -2.689 1.00 0.00 H new