USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 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 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 NoAdj-H: A 20 PC3 HO2 : A 20 PC3 O2 : A 20 PC3 C21 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ 150:sc= 0.414 (180deg=0.0198) USER MOD Single : A 11 LYS NZ :NH3+ -108:sc= -0.0334 (180deg=-0.695) USER MOD Single : B 7 LYS NZ :NH3+ 176:sc= 1.16 (180deg=1.06) USER MOD Single : B 11 LYS NZ :NH3+ -165:sc= -0.208 (180deg=-0.405!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.218 -4.154 -0.920 1.00 0.00 C HETATM 2 O ACE A 0 -0.029 -5.243 -0.384 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.945 -3.293 -1.359 1.00 0.00 C HETATM 0 H1 ACE A 0 0.887 -3.124 -2.434 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.906 -2.336 -0.839 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.881 -3.797 -1.121 1.00 0.00 H new ATOM 7 N CYS A 1 -1.431 -3.652 -1.136 1.00 0.00 N ATOM 8 CA CYS A 1 -2.662 -4.381 -0.650 1.00 0.00 C ATOM 9 C CYS A 1 -3.206 -4.020 0.792 1.00 0.00 C ATOM 10 O CYS A 1 -4.217 -4.607 1.195 1.00 0.00 O ATOM 11 CB CYS A 1 -3.625 -3.801 -1.725 1.00 0.00 C ATOM 12 SG CYS A 1 -3.918 -2.020 -1.576 1.00 0.00 S ATOM 0 H CYS A 1 -1.615 -2.776 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.515 -5.456 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.216 -4.009 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.580 -4.322 -1.660 1.00 0.00 H new ATOM 17 N GLY A 2 -2.553 -3.149 1.591 1.00 0.00 N ATOM 18 CA GLY A 2 -3.034 -2.748 2.940 1.00 0.00 C ATOM 19 C GLY A 2 -1.911 -2.463 3.964 1.00 0.00 C ATOM 20 O GLY A 2 -1.831 -1.363 4.504 1.00 0.00 O ATOM 0 H GLY A 2 -1.677 -2.701 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.652 -1.856 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.674 -3.538 3.333 1.00 0.00 H new ATOM 24 N ALA A 3 -1.064 -3.458 4.279 1.00 0.00 N ATOM 25 CA ALA A 3 0.008 -3.328 5.306 1.00 0.00 C ATOM 26 C ALA A 3 1.380 -2.751 4.830 1.00 0.00 C ATOM 27 O ALA A 3 1.973 -1.948 5.554 1.00 0.00 O ATOM 28 CB ALA A 3 0.127 -4.723 5.907 1.00 0.00 C ATOM 0 H ALA A 3 -1.095 -4.376 3.836 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.278 -2.564 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.898 -4.723 6.678 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.827 -5.012 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.395 -5.434 5.126 1.00 0.00 H new ATOM 34 N GLU A 4 1.926 -3.149 3.668 1.00 0.00 N ATOM 35 CA GLU A 4 3.061 -2.419 3.022 1.00 0.00 C ATOM 36 C GLU A 4 2.703 -0.918 2.679 1.00 0.00 C ATOM 37 O GLU A 4 3.469 0.005 2.960 1.00 0.00 O ATOM 38 CB GLU A 4 3.462 -3.193 1.769 1.00 0.00 C ATOM 39 CG GLU A 4 4.224 -4.526 1.992 1.00 0.00 C ATOM 40 CD GLU A 4 4.684 -5.179 0.709 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.752 -4.795 0.191 1.00 0.00 O ATOM 42 OE2 GLU A 4 3.986 -6.090 0.222 1.00 0.00 O ATOM 0 H GLU A 4 1.610 -3.968 3.148 1.00 0.00 H new ATOM 0 HA GLU A 4 3.895 -2.367 3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.559 -3.408 1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.083 -2.544 1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.091 -4.338 2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.578 -5.219 2.532 1.00 0.00 H new ATOM 49 N ALA A 5 1.497 -0.701 2.114 1.00 0.00 N ATOM 50 CA ALA A 5 0.866 0.646 1.997 1.00 0.00 C ATOM 51 C ALA A 5 0.761 1.410 3.355 1.00 0.00 C ATOM 52 O ALA A 5 1.157 2.569 3.396 1.00 0.00 O ATOM 53 CB ALA A 5 -0.543 0.369 1.481 1.00 0.00 C ATOM 0 H ALA A 5 0.926 -1.451 1.723 1.00 0.00 H new ATOM 0 HA ALA A 5 1.470 1.280 1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.080 1.311 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.485 -0.136 0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.072 -0.266 2.192 1.00 0.00 H new ATOM 59 N ALA A 6 0.254 0.807 4.450 1.00 0.00 N ATOM 60 CA ALA A 6 0.351 1.396 5.810 1.00 0.00 C ATOM 61 C ALA A 6 1.803 1.678 6.331 1.00 0.00 C ATOM 62 O ALA A 6 2.006 2.741 6.923 1.00 0.00 O ATOM 63 CB ALA A 6 -0.260 0.351 6.720 1.00 0.00 C ATOM 0 H ALA A 6 -0.229 -0.091 4.423 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.140 2.369 5.791 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.230 0.704 7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.295 0.173 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.305 -0.578 6.638 1.00 0.00 H new ATOM 69 N LYS A 7 2.795 0.767 6.129 1.00 0.00 N ATOM 70 CA LYS A 7 4.228 1.095 6.387 1.00 0.00 C ATOM 71 C LYS A 7 4.790 2.271 5.502 1.00 0.00 C ATOM 72 O LYS A 7 5.626 3.024 5.987 1.00 0.00 O ATOM 73 CB LYS A 7 5.090 -0.202 6.404 1.00 0.00 C ATOM 74 CG LYS A 7 5.760 -0.504 7.782 1.00 0.00 C ATOM 75 CD LYS A 7 6.842 0.525 8.221 1.00 0.00 C ATOM 76 CE LYS A 7 6.755 1.007 9.693 1.00 0.00 C ATOM 77 NZ LYS A 7 7.668 2.198 9.814 1.00 0.00 N ATOM 0 H LYS A 7 2.635 -0.183 5.795 1.00 0.00 H new ATOM 0 HA LYS A 7 4.297 1.519 7.389 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.461 -1.047 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.867 -0.119 5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.984 -0.543 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.216 -1.493 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.825 0.082 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.775 1.396 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.731 1.277 9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.059 0.215 10.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.303 2.843 10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.621 1.879 10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.712 2.696 8.902 1.00 0.00 H new ATOM 91 N ALA A 8 4.333 2.455 4.251 1.00 0.00 N ATOM 92 CA ALA A 8 4.555 3.684 3.441 1.00 0.00 C ATOM 93 C ALA A 8 3.842 4.978 4.005 1.00 0.00 C ATOM 94 O ALA A 8 4.455 6.047 4.062 1.00 0.00 O ATOM 95 CB ALA A 8 4.013 3.398 2.050 1.00 0.00 C ATOM 0 H ALA A 8 3.789 1.747 3.759 1.00 0.00 H new ATOM 0 HA ALA A 8 5.623 3.902 3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.154 4.274 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.545 2.550 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.950 3.164 2.115 1.00 0.00 H new ATOM 101 N HIS A 9 2.545 4.877 4.391 1.00 0.00 N ATOM 102 CA HIS A 9 1.800 5.941 5.147 1.00 0.00 C ATOM 103 C HIS A 9 2.526 6.371 6.485 1.00 0.00 C ATOM 104 O HIS A 9 2.895 7.547 6.618 1.00 0.00 O ATOM 105 CB HIS A 9 0.332 5.414 5.204 1.00 0.00 C ATOM 106 CG HIS A 9 -0.462 5.111 3.901 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.351 4.026 3.817 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.267 5.655 2.641 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.702 4.022 2.450 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.081 5.016 1.782 1.00 0.00 N ATOM 0 H HIS A 9 1.975 4.055 4.190 1.00 0.00 H new ATOM 0 HA HIS A 9 1.782 6.920 4.667 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.345 4.495 5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.248 6.144 5.768 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.664 3.399 4.558 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.418 6.452 2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.380 3.314 1.997 1.00 0.00 H new ATOM 118 N ALA A 10 2.835 5.427 7.407 1.00 0.00 N ATOM 119 CA ALA A 10 3.796 5.669 8.505 1.00 0.00 C ATOM 120 C ALA A 10 5.180 6.219 8.032 1.00 0.00 C ATOM 121 O ALA A 10 5.497 7.314 8.459 1.00 0.00 O ATOM 122 CB ALA A 10 3.911 4.334 9.259 1.00 0.00 C ATOM 0 H ALA A 10 2.431 4.491 7.410 1.00 0.00 H new ATOM 0 HA ALA A 10 3.432 6.465 9.154 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.610 4.443 10.088 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.932 4.049 9.645 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.272 3.562 8.579 1.00 0.00 H new ATOM 128 N LYS A 11 5.913 5.589 7.084 1.00 0.00 N ATOM 129 CA LYS A 11 7.172 6.169 6.464 1.00 0.00 C ATOM 130 C LYS A 11 7.149 7.705 6.148 1.00 0.00 C ATOM 131 O LYS A 11 8.139 8.411 6.360 1.00 0.00 O ATOM 132 CB LYS A 11 7.580 5.358 5.195 1.00 0.00 C ATOM 133 CG LYS A 11 8.947 5.707 4.529 1.00 0.00 C ATOM 134 CD LYS A 11 8.967 5.825 2.975 1.00 0.00 C ATOM 135 CE LYS A 11 8.059 6.864 2.258 1.00 0.00 C ATOM 136 NZ LYS A 11 8.175 8.215 2.883 1.00 0.00 N ATOM 0 H LYS A 11 5.668 4.670 6.716 1.00 0.00 H new ATOM 0 HA LYS A 11 7.924 6.069 7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.595 4.301 5.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.798 5.487 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.295 6.652 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.670 4.945 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.995 6.036 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.715 4.844 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.334 6.924 1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.022 6.531 2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.304 8.430 3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.986 8.228 3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.316 8.930 2.141 1.00 0.00 H new ATOM 150 N ALA A 12 6.052 8.188 5.551 1.00 0.00 N ATOM 151 CA ALA A 12 5.760 9.634 5.445 1.00 0.00 C ATOM 152 C ALA A 12 5.556 10.313 6.847 1.00 0.00 C ATOM 153 O ALA A 12 6.468 10.947 7.340 1.00 0.00 O ATOM 154 CB ALA A 12 4.596 9.750 4.456 1.00 0.00 C ATOM 0 H ALA A 12 5.340 7.594 5.127 1.00 0.00 H new ATOM 0 HA ALA A 12 6.603 10.206 5.057 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.328 10.799 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.894 9.334 3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.737 9.199 4.839 1.00 0.00 H new ATOM 160 N ALA A 13 4.454 10.143 7.550 1.00 0.00 N ATOM 161 CA ALA A 13 4.283 10.559 8.999 1.00 0.00 C ATOM 162 C ALA A 13 5.426 10.339 10.105 1.00 0.00 C ATOM 163 O ALA A 13 5.368 10.872 11.215 1.00 0.00 O ATOM 164 CB ALA A 13 2.977 9.831 9.363 1.00 0.00 C ATOM 0 H ALA A 13 3.618 9.709 7.159 1.00 0.00 H new ATOM 0 HA ALA A 13 4.313 11.648 9.036 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.721 10.041 10.401 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.174 10.179 8.714 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.110 8.757 9.232 1.00 0.00 H new ATOM 170 N GLU A 14 6.436 9.553 9.736 1.00 0.00 N ATOM 171 CA GLU A 14 7.696 9.205 10.461 1.00 0.00 C ATOM 172 C GLU A 14 8.905 10.064 9.915 1.00 0.00 C ATOM 173 O GLU A 14 9.386 10.958 10.615 1.00 0.00 O ATOM 174 CB GLU A 14 7.769 7.654 10.228 1.00 0.00 C ATOM 175 CG GLU A 14 8.917 6.735 10.712 1.00 0.00 C ATOM 176 CD GLU A 14 8.661 5.271 10.324 1.00 0.00 C ATOM 177 OE1 GLU A 14 8.947 4.849 9.182 1.00 0.00 O ATOM 178 OE2 GLU A 14 8.130 4.513 11.164 1.00 0.00 O ATOM 0 H GLU A 14 6.407 9.086 8.829 1.00 0.00 H new ATOM 0 HA GLU A 14 7.730 9.435 11.526 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.856 7.244 10.659 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.705 7.510 9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.860 7.069 10.279 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.018 6.814 11.794 1.00 0.00 H new ATOM 185 N ALA A 15 9.379 9.835 8.668 1.00 0.00 N ATOM 186 CA ALA A 15 10.405 10.699 7.989 1.00 0.00 C ATOM 187 C ALA A 15 9.890 11.835 7.014 1.00 0.00 C ATOM 188 O ALA A 15 10.509 12.894 6.897 1.00 0.00 O ATOM 189 CB ALA A 15 11.347 9.710 7.277 1.00 0.00 C ATOM 0 H ALA A 15 9.069 9.050 8.095 1.00 0.00 H new ATOM 0 HA ALA A 15 10.888 11.308 8.753 1.00 0.00 H new ATOM 0 HB1 ALA A 15 12.128 10.263 6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.802 9.047 8.013 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.779 9.119 6.559 1.00 0.00 H new ATOM 195 N GLY A 16 8.821 11.577 6.246 1.00 0.00 N ATOM 196 CA GLY A 16 8.056 12.602 5.476 1.00 0.00 C ATOM 197 C GLY A 16 7.131 13.523 6.317 1.00 0.00 C ATOM 198 O GLY A 16 7.571 14.221 7.229 1.00 0.00 O ATOM 0 H GLY A 16 8.447 10.635 6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.766 13.227 4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.448 12.090 4.730 1.00 0.00 H new ATOM 202 N CYS A 17 5.834 13.520 5.965 1.00 0.00 N ATOM 203 CA CYS A 17 4.756 14.089 6.817 1.00 0.00 C ATOM 204 C CYS A 17 4.872 15.553 7.311 1.00 0.00 C ATOM 205 O CYS A 17 4.009 16.117 7.991 1.00 0.00 O ATOM 206 CB CYS A 17 3.659 14.152 5.706 1.00 0.00 C ATOM 207 SG CYS A 17 4.122 15.210 4.296 1.00 0.00 S ATOM 0 H CYS A 17 5.496 13.126 5.087 1.00 0.00 H new ATOM 0 HA CYS A 17 4.663 13.514 7.738 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.459 13.143 5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.732 14.524 6.141 1.00 0.00 H new HETATM 212 N NH2 A 18 6.000 16.133 6.960 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -8.130 1.219 -3.500 1.00 0.00 C HETATM 217 O ACE B 0 -7.618 2.325 -3.360 1.00 0.00 O HETATM 218 CH3 ACE B 0 -9.541 0.948 -3.030 1.00 0.00 C HETATM 0 H1 ACE B 0 -10.155 0.643 -3.878 1.00 0.00 H new HETATM 0 H2 ACE B 0 -9.530 0.152 -2.285 1.00 0.00 H new HETATM 0 H3 ACE B 0 -9.957 1.853 -2.588 1.00 0.00 H new ATOM 222 N CYS B 1 -7.508 0.185 -4.056 1.00 0.00 N ATOM 223 CA CYS B 1 -6.062 0.260 -4.463 1.00 0.00 C ATOM 224 C CYS B 1 -5.749 0.771 -5.923 1.00 0.00 C ATOM 225 O CYS B 1 -4.570 1.020 -6.192 1.00 0.00 O ATOM 226 CB CYS B 1 -5.480 -1.146 -4.173 1.00 0.00 C ATOM 227 SG CYS B 1 -5.683 -1.577 -2.424 1.00 0.00 S ATOM 0 H CYS B 1 -7.953 -0.714 -4.244 1.00 0.00 H new ATOM 0 HA CYS B 1 -5.581 1.047 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -5.981 -1.887 -4.796 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -4.423 -1.169 -4.438 1.00 0.00 H new ATOM 232 N GLY B 2 -6.725 0.961 -6.850 1.00 0.00 N ATOM 233 CA GLY B 2 -6.452 1.527 -8.204 1.00 0.00 C ATOM 234 C GLY B 2 -6.838 3.016 -8.372 1.00 0.00 C ATOM 235 O GLY B 2 -5.962 3.874 -8.267 1.00 0.00 O ATOM 0 H GLY B 2 -7.706 0.732 -6.688 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -5.390 1.414 -8.423 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -6.994 0.939 -8.945 1.00 0.00 H new ATOM 239 N ALA B 3 -8.113 3.355 -8.640 1.00 0.00 N ATOM 240 CA ALA B 3 -8.553 4.777 -8.741 1.00 0.00 C ATOM 241 C ALA B 3 -8.735 5.561 -7.398 1.00 0.00 C ATOM 242 O ALA B 3 -8.389 6.743 -7.342 1.00 0.00 O ATOM 243 CB ALA B 3 -9.847 4.747 -9.554 1.00 0.00 C ATOM 0 H ALA B 3 -8.859 2.676 -8.791 1.00 0.00 H new ATOM 0 HA ALA B 3 -7.751 5.344 -9.214 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -10.229 5.762 -9.668 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -9.649 4.321 -10.538 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -10.588 4.137 -9.037 1.00 0.00 H new ATOM 249 N GLU B 4 -9.244 4.931 -6.323 1.00 0.00 N ATOM 250 CA GLU B 4 -9.230 5.506 -4.942 1.00 0.00 C ATOM 251 C GLU B 4 -7.792 5.849 -4.418 1.00 0.00 C ATOM 252 O GLU B 4 -7.553 6.950 -3.909 1.00 0.00 O ATOM 253 CB GLU B 4 -10.088 4.562 -4.049 1.00 0.00 C ATOM 254 CG GLU B 4 -11.642 4.723 -4.085 1.00 0.00 C ATOM 255 CD GLU B 4 -12.351 4.882 -5.426 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.170 4.044 -6.327 1.00 0.00 O ATOM 257 OE2 GLU B 4 -13.079 5.887 -5.573 1.00 0.00 O ATOM 0 H GLU B 4 -9.679 4.010 -6.375 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.687 6.495 -4.922 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -9.853 3.535 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -9.763 4.694 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -12.072 3.852 -3.590 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -11.894 5.592 -3.477 1.00 0.00 H new ATOM 264 N ALA B 5 -6.820 4.945 -4.637 1.00 0.00 N ATOM 265 CA ALA B 5 -5.376 5.280 -4.492 1.00 0.00 C ATOM 266 C ALA B 5 -4.947 6.434 -5.432 1.00 0.00 C ATOM 267 O ALA B 5 -4.321 7.360 -4.933 1.00 0.00 O ATOM 268 CB ALA B 5 -4.544 4.071 -4.930 1.00 0.00 C ATOM 0 H ALA B 5 -6.998 3.980 -4.914 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.219 5.563 -3.451 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.484 4.303 -4.829 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.789 3.214 -4.303 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.766 3.834 -5.971 1.00 0.00 H new ATOM 274 N ALA B 6 -5.234 6.393 -6.750 1.00 0.00 N ATOM 275 CA ALA B 6 -4.767 7.435 -7.678 1.00 0.00 C ATOM 276 C ALA B 6 -5.228 8.908 -7.313 1.00 0.00 C ATOM 277 O ALA B 6 -4.409 9.821 -7.215 1.00 0.00 O ATOM 278 CB ALA B 6 -5.312 7.044 -9.040 1.00 0.00 C ATOM 0 H ALA B 6 -5.783 5.654 -7.189 1.00 0.00 H new ATOM 0 HA ALA B 6 -3.679 7.477 -7.637 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -5.001 7.780 -9.781 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -4.926 6.063 -9.318 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -6.401 7.008 -9.000 1.00 0.00 H new ATOM 284 N LYS B 7 -6.549 9.070 -7.079 1.00 0.00 N ATOM 285 CA LYS B 7 -7.206 10.272 -6.479 1.00 0.00 C ATOM 286 C LYS B 7 -6.575 10.761 -5.130 1.00 0.00 C ATOM 287 O LYS B 7 -6.209 11.933 -5.009 1.00 0.00 O ATOM 288 CB LYS B 7 -8.689 9.801 -6.347 1.00 0.00 C ATOM 289 CG LYS B 7 -9.699 10.761 -5.665 1.00 0.00 C ATOM 290 CD LYS B 7 -11.176 10.299 -5.721 1.00 0.00 C ATOM 291 CE LYS B 7 -11.399 8.832 -5.293 1.00 0.00 C ATOM 292 NZ LYS B 7 -12.841 8.492 -5.234 1.00 0.00 N ATOM 0 H LYS B 7 -7.223 8.340 -7.310 1.00 0.00 H new ATOM 0 HA LYS B 7 -7.085 11.165 -7.091 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -9.060 9.582 -7.348 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.693 8.863 -5.793 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.412 10.886 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.622 11.741 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -11.772 10.947 -5.079 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -11.547 10.429 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -10.897 8.167 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -10.945 8.665 -4.316 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.951 7.482 -5.010 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.302 9.063 -4.497 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.283 8.692 -6.154 1.00 0.00 H new ATOM 306 N ALA B 8 -6.413 9.870 -4.132 1.00 0.00 N ATOM 307 CA ALA B 8 -5.601 10.171 -2.925 1.00 0.00 C ATOM 308 C ALA B 8 -4.104 10.592 -3.148 1.00 0.00 C ATOM 309 O ALA B 8 -3.531 11.351 -2.364 1.00 0.00 O ATOM 310 CB ALA B 8 -5.530 8.866 -2.158 1.00 0.00 C ATOM 0 H ALA B 8 -6.829 8.939 -4.133 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.085 11.022 -2.446 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -4.944 9.009 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.537 8.544 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.058 8.104 -2.779 1.00 0.00 H new ATOM 316 N HIS B 9 -3.452 9.972 -4.150 1.00 0.00 N ATOM 317 CA HIS B 9 -2.032 10.229 -4.518 1.00 0.00 C ATOM 318 C HIS B 9 -1.881 11.651 -5.181 1.00 0.00 C ATOM 319 O HIS B 9 -1.045 12.446 -4.737 1.00 0.00 O ATOM 320 CB HIS B 9 -1.591 8.908 -5.205 1.00 0.00 C ATOM 321 CG HIS B 9 -1.493 7.647 -4.287 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.367 6.357 -4.816 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.667 7.589 -2.901 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.364 5.558 -3.649 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.485 6.308 -2.521 1.00 0.00 N ATOM 0 H HIS B 9 -3.896 9.268 -4.739 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.297 10.384 -3.729 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.293 8.691 -6.010 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.617 9.071 -5.666 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.296 6.068 -5.792 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -1.904 8.419 -2.252 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -1.276 4.482 -3.653 1.00 0.00 H new ATOM 333 N ALA B 10 -2.759 12.009 -6.138 1.00 0.00 N ATOM 334 CA ALA B 10 -2.961 13.404 -6.591 1.00 0.00 C ATOM 335 C ALA B 10 -3.277 14.425 -5.442 1.00 0.00 C ATOM 336 O ALA B 10 -2.597 15.442 -5.370 1.00 0.00 O ATOM 337 CB ALA B 10 -4.131 13.300 -7.593 1.00 0.00 C ATOM 0 H ALA B 10 -3.353 11.336 -6.623 1.00 0.00 H new ATOM 0 HA ALA B 10 -2.044 13.804 -7.025 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -4.360 14.289 -7.989 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.851 12.637 -8.412 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -5.009 12.900 -7.087 1.00 0.00 H new ATOM 343 N LYS B 11 -4.197 14.138 -4.491 1.00 0.00 N ATOM 344 CA LYS B 11 -4.379 15.004 -3.268 1.00 0.00 C ATOM 345 C LYS B 11 -3.044 15.233 -2.461 1.00 0.00 C ATOM 346 O LYS B 11 -2.516 16.355 -2.365 1.00 0.00 O ATOM 347 CB LYS B 11 -5.537 14.431 -2.398 1.00 0.00 C ATOM 348 CG LYS B 11 -6.074 15.391 -1.295 1.00 0.00 C ATOM 349 CD LYS B 11 -6.659 14.653 -0.067 1.00 0.00 C ATOM 350 CE LYS B 11 -5.606 14.228 0.989 1.00 0.00 C ATOM 351 NZ LYS B 11 -6.121 13.014 1.687 1.00 0.00 N ATOM 0 H LYS B 11 -4.821 13.332 -4.531 1.00 0.00 H new ATOM 0 HA LYS B 11 -4.660 16.005 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.363 14.159 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.193 13.513 -1.922 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -5.265 16.043 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -6.844 16.031 -1.725 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.396 15.298 0.412 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.189 13.765 -0.411 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -4.650 14.016 0.511 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -5.434 15.034 1.702 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -5.573 12.855 2.557 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.123 13.152 1.929 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.026 12.188 1.062 1.00 0.00 H new ATOM 365 N ALA B 12 -2.458 14.135 -1.940 1.00 0.00 N ATOM 366 CA ALA B 12 -1.082 14.110 -1.371 1.00 0.00 C ATOM 367 C ALA B 12 -0.088 15.188 -1.948 1.00 0.00 C ATOM 368 O ALA B 12 0.130 16.264 -1.377 1.00 0.00 O ATOM 369 CB ALA B 12 -0.609 12.645 -1.430 1.00 0.00 C ATOM 0 H ALA B 12 -2.926 13.229 -1.899 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.100 14.440 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.399 12.572 -1.023 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -1.284 12.021 -0.844 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -0.608 12.304 -2.465 1.00 0.00 H new ATOM 375 N ALA B 13 0.202 14.931 -3.212 1.00 0.00 N ATOM 376 CA ALA B 13 0.898 15.860 -4.153 1.00 0.00 C ATOM 377 C ALA B 13 0.324 17.314 -4.413 1.00 0.00 C ATOM 378 O ALA B 13 1.088 18.265 -4.581 1.00 0.00 O ATOM 379 CB ALA B 13 0.906 15.018 -5.444 1.00 0.00 C ATOM 0 H ALA B 13 -0.040 14.042 -3.650 1.00 0.00 H new ATOM 0 HA ALA B 13 1.855 16.151 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.394 15.579 -6.241 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.448 14.089 -5.269 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.119 14.790 -5.736 1.00 0.00 H new ATOM 385 N GLU B 14 -1.007 17.454 -4.395 1.00 0.00 N ATOM 386 CA GLU B 14 -1.770 18.759 -4.417 1.00 0.00 C ATOM 387 C GLU B 14 -2.129 19.003 -2.889 1.00 0.00 C ATOM 388 O GLU B 14 -3.272 18.950 -2.419 1.00 0.00 O ATOM 389 CB GLU B 14 -3.008 18.488 -5.313 1.00 0.00 C ATOM 390 CG GLU B 14 -3.899 19.716 -5.647 1.00 0.00 C ATOM 391 CD GLU B 14 -3.393 20.629 -6.751 1.00 0.00 C ATOM 392 OE1 GLU B 14 -3.710 20.367 -7.930 1.00 0.00 O ATOM 393 OE2 GLU B 14 -2.714 21.628 -6.441 1.00 0.00 O ATOM 0 H GLU B 14 -1.628 16.645 -4.364 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.256 19.635 -4.812 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.663 18.051 -6.250 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.629 17.739 -4.821 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -4.889 19.356 -5.927 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -4.020 20.309 -4.740 1.00 0.00 H new ATOM 400 N ALA B 15 -1.085 19.347 -2.141 1.00 0.00 N ATOM 401 CA ALA B 15 -0.908 19.299 -0.653 1.00 0.00 C ATOM 402 C ALA B 15 -2.020 18.881 0.376 1.00 0.00 C ATOM 403 O ALA B 15 -2.413 19.457 1.395 1.00 0.00 O ATOM 404 CB ALA B 15 -0.605 20.766 -0.462 1.00 0.00 C ATOM 0 H ALA B 15 -0.242 19.707 -2.588 1.00 0.00 H new ATOM 0 HA ALA B 15 -0.220 18.487 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -0.434 20.968 0.596 1.00 0.00 H new ATOM 0 HB2 ALA B 15 0.287 21.030 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -1.448 21.360 -0.813 1.00 0.00 H new ATOM 410 N GLY B 16 -2.255 17.610 0.101 1.00 0.00 N ATOM 411 CA GLY B 16 -2.920 16.591 0.924 1.00 0.00 C ATOM 412 C GLY B 16 -1.973 15.588 1.647 1.00 0.00 C ATOM 413 O GLY B 16 -2.446 14.581 2.169 1.00 0.00 O ATOM 0 H GLY B 16 -1.958 17.217 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -3.527 17.096 1.675 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -3.603 16.026 0.290 1.00 0.00 H new ATOM 417 N CYS B 17 -0.664 15.883 1.537 1.00 0.00 N ATOM 418 CA CYS B 17 0.500 14.972 1.716 1.00 0.00 C ATOM 419 C CYS B 17 0.281 13.491 2.224 1.00 0.00 C ATOM 420 O CYS B 17 0.105 12.581 1.422 1.00 0.00 O ATOM 421 CB CYS B 17 1.610 15.730 2.499 1.00 0.00 C ATOM 422 SG CYS B 17 3.099 14.714 2.640 1.00 0.00 S ATOM 0 H CYS B 17 -0.362 16.829 1.304 1.00 0.00 H new ATOM 0 HA CYS B 17 0.800 14.737 0.695 1.00 0.00 H new ATOM 0 HB2 CYS B 17 1.848 16.664 1.990 1.00 0.00 H new ATOM 0 HB3 CYS B 17 1.247 15.992 3.493 1.00 0.00 H new HETATM 427 N NH2 B 18 0.292 13.161 3.500 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.330 5.611 -0.360 1.00 0.00 CO HETATM 432 C PC3 A 20 -4.659 2.856 -0.964 1.00 0.00 C HETATM 433 C1 PC3 A 20 -5.400 4.023 -0.559 1.00 0.00 C HETATM 434 C2A PC3 A 20 -4.401 4.983 -0.247 1.00 0.00 C HETATM 435 N2B PC3 A 20 -3.108 4.575 -0.533 1.00 0.00 N HETATM 436 C2C PC3 A 20 -3.290 3.272 -0.946 1.00 0.00 C HETATM 437 CA PC3 A 20 -4.691 6.274 0.324 1.00 0.00 C HETATM 438 C4C PC3 A 20 -3.808 7.365 0.618 1.00 0.00 C HETATM 439 C2 PC3 A 20 -4.234 8.614 1.196 1.00 0.00 C HETATM 440 C3 PC3 A 20 -3.030 9.432 1.123 1.00 0.00 C HETATM 441 C4A PC3 A 20 -2.006 8.547 0.641 1.00 0.00 C HETATM 442 N4B PC3 A 20 -2.446 7.272 0.345 1.00 0.00 N HETATM 443 CB PC3 A 20 -0.608 8.908 0.469 1.00 0.00 C HETATM 444 C6C PC3 A 20 0.512 8.082 0.068 1.00 0.00 C HETATM 445 C4 PC3 A 20 1.835 8.554 -0.007 1.00 0.00 C HETATM 446 C5 PC3 A 20 2.606 7.402 -0.431 1.00 0.00 C HETATM 447 C6A PC3 A 20 1.661 6.358 -0.563 1.00 0.00 C HETATM 448 N6B PC3 A 20 0.370 6.751 -0.282 1.00 0.00 N HETATM 449 CC PC3 A 20 1.987 5.001 -0.952 1.00 0.00 C HETATM 450 C8C PC3 A 20 1.102 3.863 -1.163 1.00 0.00 C HETATM 451 C6 PC3 A 20 1.521 2.554 -1.569 1.00 0.00 C HETATM 452 C7 PC3 A 20 0.280 1.817 -1.727 1.00 0.00 C HETATM 453 C8A PC3 A 20 -0.742 2.736 -1.344 1.00 0.00 C HETATM 454 N8B PC3 A 20 -0.263 3.976 -0.984 1.00 0.00 N HETATM 455 CD PC3 A 20 -2.163 2.434 -1.322 1.00 0.00 C HETATM 456 C8 PC3 A 20 -2.860 10.869 1.629 1.00 0.00 C HETATM 457 C9 PC3 A 20 -6.913 4.125 -0.359 1.00 0.00 C HETATM 458 C10 PC3 A 20 0.139 0.385 -2.239 1.00 0.00 C HETATM 459 C11 PC3 A 20 4.082 7.296 -0.726 1.00 0.00 C HETATM 460 C12 PC3 A 20 -5.569 8.943 1.941 1.00 0.00 C HETATM 461 CX5 PC3 A 20 -6.953 9.016 1.205 1.00 0.00 C HETATM 462 C14 PC3 A 20 -5.235 1.434 -1.026 1.00 0.00 C HETATM 463 C15 PC3 A 20 -5.437 0.800 0.374 1.00 0.00 C HETATM 464 C16 PC3 A 20 2.945 2.019 -1.854 1.00 0.00 C HETATM 465 C17 PC3 A 20 3.402 2.119 -3.337 1.00 0.00 C HETATM 466 C18 PC3 A 20 2.230 10.009 0.199 1.00 0.00 C HETATM 467 C19 PC3 A 20 2.513 10.329 1.678 1.00 0.00 C HETATM 468 C21 PC3 A 20 -4.148 0.719 1.165 1.00 0.00 C HETATM 469 O1 PC3 A 20 -3.897 1.607 2.005 1.00 0.00 O HETATM 470 O2 PC3 A 20 -3.292 -0.104 0.793 1.00 0.00 O HETATM 471 C22 PC3 A 20 -7.522 10.417 0.926 1.00 0.00 C HETATM 472 O3 PC3 A 20 -8.237 10.975 1.773 1.00 0.00 O HETATM 473 O22 PC3 A 20 -7.054 11.042 -0.045 1.00 0.00 O HETATM 474 C23 PC3 A 20 1.455 9.897 2.688 1.00 0.00 C HETATM 475 O23 PC3 A 20 1.368 10.477 3.781 1.00 0.00 O HETATM 476 O4 PC3 A 20 0.723 8.907 2.390 1.00 0.00 O HETATM 477 C24 PC3 A 20 3.548 3.546 -3.851 1.00 0.00 C HETATM 478 O5 PC3 A 20 2.485 4.192 -4.041 1.00 0.00 O HETATM 479 O6 PC3 A 20 4.664 4.093 -3.858 1.00 0.00 O HETATM 0 H222 PC3 A 20 -6.859 8.493 0.253 1.00 0.00 H new HETATM 0 H221 PC3 A 20 -7.682 8.466 1.800 1.00 0.00 H new HETATM 0 H192 PC3 A 20 2.653 11.406 1.772 1.00 0.00 H new HETATM 0 H191 PC3 A 20 3.457 9.859 1.953 1.00 0.00 H new HETATM 0 H182 PC3 A 20 3.116 10.231 -0.395 1.00 0.00 H new HETATM 0 H181 PC3 A 20 1.432 10.656 -0.165 1.00 0.00 H new HETATM 0 H172 PC3 A 20 4.357 1.606 -3.446 1.00 0.00 H new HETATM 0 H171 PC3 A 20 2.683 1.591 -3.963 1.00 0.00 H new HETATM 0 H162 PC3 A 20 3.654 2.568 -1.234 1.00 0.00 H new HETATM 0 H161 PC3 A 20 2.993 0.975 -1.545 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -6.166 1.386 0.933 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -5.853 -0.201 0.259 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -6.191 1.458 -1.549 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -4.567 0.803 -1.612 1.00 0.00 H new HETATM 0 H122 PC3 A 20 -5.676 8.200 2.731 1.00 0.00 H new HETATM 0 H121 PC3 A 20 -5.424 9.907 2.428 1.00 0.00 H new HETATM 0 H113 PC3 A 20 4.341 7.978 -1.536 1.00 0.00 H new HETATM 0 H112 PC3 A 20 4.651 7.559 0.166 1.00 0.00 H new HETATM 0 H111 PC3 A 20 4.322 6.274 -1.021 1.00 0.00 H new HETATM 0 H103 PC3 A 20 0.540 0.319 -3.250 1.00 0.00 H new HETATM 0 H102 PC3 A 20 0.690 -0.291 -1.585 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -0.914 0.103 -2.247 1.00 0.00 H new HETATM 0 HD PC3 A 20 -2.424 1.423 -1.636 1.00 0.00 H new HETATM 0 HC PC3 A 20 3.047 4.803 -1.110 1.00 0.00 H new HETATM 0 HB PC3 A 20 -0.368 9.952 0.671 1.00 0.00 H new HETATM 0 HA PC3 A 20 -5.739 6.447 0.569 1.00 0.00 H new HETATM 0 H93 PC3 A 20 -7.420 3.889 -1.294 1.00 0.00 H new HETATM 0 H92 PC3 A 20 -7.227 3.420 0.411 1.00 0.00 H new HETATM 0 H91 PC3 A 20 -7.172 5.138 -0.051 1.00 0.00 H new HETATM 0 H83 PC3 A 20 -3.567 11.521 1.116 1.00 0.00 H new HETATM 0 H82 PC3 A 20 -3.049 10.902 2.702 1.00 0.00 H new HETATM 0 H81 PC3 A 20 -1.843 11.207 1.430 1.00 0.00 H new