USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 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 Single : A 1 PHE N :NH3+ 154:sc= 0.00317 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc=-0.000459 (180deg=-0.0843) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.599 0.335 -0.030 1.00 0.00 N ATOM 2 CA PHE A 1 2.260 0.256 -1.328 1.00 0.00 C ATOM 3 C PHE A 1 1.334 -0.357 -2.374 1.00 0.00 C ATOM 4 O PHE A 1 0.623 -1.324 -2.099 1.00 0.00 O ATOM 5 CB PHE A 1 3.544 -0.570 -1.220 1.00 0.00 C ATOM 6 CG PHE A 1 4.488 -0.363 -2.370 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.190 -0.865 -3.627 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.673 0.334 -2.194 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.057 -0.676 -4.687 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.543 0.526 -3.251 1.00 0.00 C ATOM 11 CZ PHE A 1 6.235 0.020 -4.498 1.00 0.00 C ATOM 0 H1 PHE A 1 2.314 0.323 0.725 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.050 1.216 0.027 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.961 -0.478 0.085 1.00 0.00 H new ATOM 0 HA PHE A 1 2.513 1.269 -1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.054 -0.314 -0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.283 -1.627 -1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.270 -1.410 -3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.919 0.731 -1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.814 -1.072 -5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.463 1.071 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.914 0.168 -5.325 1.00 0.00 H new ATOM 21 N ARG A 2 1.348 0.213 -3.574 1.00 0.00 N ATOM 22 CA ARG A 2 0.509 -0.276 -4.662 1.00 0.00 C ATOM 23 C ARG A 2 1.184 -1.433 -5.392 1.00 0.00 C ATOM 24 O ARG A 2 1.564 -1.307 -6.557 1.00 0.00 O ATOM 25 CB ARG A 2 0.204 0.855 -5.647 1.00 0.00 C ATOM 26 CG ARG A 2 1.445 1.570 -6.156 1.00 0.00 C ATOM 27 CD ARG A 2 1.203 2.203 -7.517 1.00 0.00 C ATOM 28 NE ARG A 2 0.287 3.338 -7.438 1.00 0.00 N ATOM 29 CZ ARG A 2 0.605 4.501 -6.881 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.809 4.682 -6.357 1.00 0.00 N ATOM 31 NH2 ARG A 2 -0.284 5.486 -6.848 1.00 0.00 N ATOM 0 H ARG A 2 1.931 1.014 -3.818 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.426 -0.637 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.344 0.448 -6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.450 1.580 -5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.741 2.339 -5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.272 0.863 -6.224 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.153 2.533 -7.938 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.796 1.455 -8.197 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.648 3.232 -7.832 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.494 3.927 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.050 5.576 -5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.211 5.350 -7.250 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.040 6.379 -6.420 1.00 0.00 H new ATOM 45 N ILE A 3 1.330 -2.558 -4.701 1.00 0.00 N ATOM 46 CA ILE A 3 1.958 -3.737 -5.284 1.00 0.00 C ATOM 47 C ILE A 3 1.118 -4.300 -6.425 1.00 0.00 C ATOM 48 O ILE A 3 1.622 -4.537 -7.522 1.00 0.00 O ATOM 49 CB ILE A 3 2.176 -4.838 -4.230 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.937 -4.279 -3.026 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.927 -6.013 -4.839 1.00 0.00 C ATOM 52 CD1 ILE A 3 2.069 -4.072 -1.805 1.00 0.00 C ATOM 0 H ILE A 3 1.022 -2.678 -3.736 1.00 0.00 H new ATOM 0 HA ILE A 3 2.926 -3.420 -5.671 1.00 0.00 H new ATOM 0 HB ILE A 3 1.203 -5.191 -3.889 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.750 -4.959 -2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.392 -3.328 -3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.073 -6.783 -4.082 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.350 -6.424 -5.667 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.896 -5.675 -5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.675 -3.674 -0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.271 -3.368 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.635 -5.025 -1.502 1.00 0.00 H new ATOM 64 N MET A 4 -0.167 -4.509 -6.159 1.00 0.00 N ATOM 65 CA MET A 4 -1.079 -5.042 -7.165 1.00 0.00 C ATOM 66 C MET A 4 -0.950 -4.273 -8.476 1.00 0.00 C ATOM 67 O MET A 4 -1.061 -4.850 -9.558 1.00 0.00 O ATOM 68 CB MET A 4 -2.522 -4.976 -6.662 1.00 0.00 C ATOM 69 CG MET A 4 -2.710 -5.572 -5.276 1.00 0.00 C ATOM 70 SD MET A 4 -3.972 -6.859 -5.239 1.00 0.00 S ATOM 71 CE MET A 4 -3.194 -8.126 -6.237 1.00 0.00 C ATOM 0 H MET A 4 -0.600 -4.318 -5.256 1.00 0.00 H new ATOM 0 HA MET A 4 -0.812 -6.083 -7.346 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.846 -3.935 -6.648 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.168 -5.502 -7.365 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.763 -5.987 -4.932 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.983 -4.780 -4.578 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.726 -9.069 -6.108 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.225 -7.833 -7.286 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.157 -8.249 -5.925 1.00 0.00 H new ATOM 81 N ARG A 5 -0.715 -2.969 -8.372 1.00 0.00 N ATOM 82 CA ARG A 5 -0.573 -2.122 -9.550 1.00 0.00 C ATOM 83 C ARG A 5 0.591 -2.591 -10.419 1.00 0.00 C ATOM 84 O ARG A 5 0.484 -2.636 -11.645 1.00 0.00 O ATOM 85 CB ARG A 5 -0.358 -0.666 -9.135 1.00 0.00 C ATOM 86 CG ARG A 5 -1.622 0.176 -9.192 1.00 0.00 C ATOM 87 CD ARG A 5 -2.636 -0.269 -8.151 1.00 0.00 C ATOM 88 NE ARG A 5 -2.705 0.655 -7.022 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.621 0.578 -6.063 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.540 -0.377 -6.095 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.618 1.457 -5.069 1.00 0.00 N ATOM 0 H ARG A 5 -0.619 -2.476 -7.484 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.492 -2.195 -10.132 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.040 -0.641 -8.120 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.396 -0.220 -9.784 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.370 1.224 -9.031 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.064 0.104 -10.186 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.619 -0.349 -8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.372 -1.263 -7.790 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.011 1.401 -6.967 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.545 -1.055 -6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.242 -0.434 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.912 2.193 -5.041 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.322 1.397 -4.333 1.00 0.00 H new ATOM 105 N ILE A 6 1.700 -2.939 -9.777 1.00 0.00 N ATOM 106 CA ILE A 6 2.883 -3.404 -10.491 1.00 0.00 C ATOM 107 C ILE A 6 2.637 -4.766 -11.131 1.00 0.00 C ATOM 108 O ILE A 6 2.982 -4.990 -12.292 1.00 0.00 O ATOM 109 CB ILE A 6 4.103 -3.501 -9.557 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.318 -2.175 -8.823 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.346 -3.883 -10.347 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.520 -2.181 -7.905 1.00 0.00 C ATOM 0 H ILE A 6 1.805 -2.908 -8.763 1.00 0.00 H new ATOM 0 HA ILE A 6 3.091 -2.670 -11.270 1.00 0.00 H new ATOM 0 HB ILE A 6 3.914 -4.278 -8.816 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.435 -1.378 -9.557 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.427 -1.943 -8.240 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.200 -3.948 -9.673 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.189 -4.849 -10.828 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.540 -3.127 -11.107 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.611 -1.210 -7.418 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.396 -2.956 -7.148 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.420 -2.382 -8.486 1.00 0.00 H new ATOM 124 N LEU A 7 2.037 -5.673 -10.368 1.00 0.00 N ATOM 125 CA LEU A 7 1.743 -7.014 -10.861 1.00 0.00 C ATOM 126 C LEU A 7 0.910 -6.955 -12.137 1.00 0.00 C ATOM 127 O LEU A 7 1.076 -7.778 -13.037 1.00 0.00 O ATOM 128 CB LEU A 7 1.003 -7.820 -9.792 1.00 0.00 C ATOM 129 CG LEU A 7 1.571 -7.737 -8.375 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.968 -8.820 -7.494 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.088 -7.851 -8.400 1.00 0.00 C ATOM 0 H LEU A 7 1.745 -5.504 -9.406 1.00 0.00 H new ATOM 0 HA LEU A 7 2.688 -7.506 -11.089 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.034 -7.485 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.993 -8.866 -10.097 1.00 0.00 H new ATOM 0 HG LEU A 7 1.307 -6.766 -7.955 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.384 -8.745 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.114 -8.692 -7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.201 -9.800 -7.911 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.474 -7.790 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.374 -8.806 -8.840 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.504 -7.038 -8.996 1.00 0.00 H new ATOM 143 N ARG A 8 0.016 -5.974 -12.208 1.00 0.00 N ATOM 144 CA ARG A 8 -0.842 -5.807 -13.375 1.00 0.00 C ATOM 145 C ARG A 8 -0.015 -5.755 -14.656 1.00 0.00 C ATOM 146 O ARG A 8 -0.490 -6.123 -15.730 1.00 0.00 O ATOM 147 CB ARG A 8 -1.676 -4.531 -13.243 1.00 0.00 C ATOM 148 CG ARG A 8 -2.645 -4.555 -12.072 1.00 0.00 C ATOM 149 CD ARG A 8 -4.075 -4.311 -12.527 1.00 0.00 C ATOM 150 NE ARG A 8 -4.225 -3.017 -13.188 1.00 0.00 N ATOM 151 CZ ARG A 8 -5.395 -2.409 -13.357 1.00 0.00 C ATOM 152 NH1 ARG A 8 -6.509 -2.975 -12.915 1.00 0.00 N ATOM 153 NH2 ARG A 8 -5.450 -1.232 -13.967 1.00 0.00 N ATOM 0 H ARG A 8 -0.133 -5.284 -11.472 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.510 -6.667 -13.429 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.006 -3.679 -13.131 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.237 -4.377 -14.165 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.582 -5.519 -11.566 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.358 -3.795 -11.346 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.379 -5.104 -13.210 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.742 -4.358 -11.667 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.386 -2.555 -13.539 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.470 -3.879 -12.444 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.406 -2.507 -13.046 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.594 -0.793 -14.307 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.348 -0.766 -14.096 1.00 0.00 H new ATOM 167 N VAL A 9 1.227 -5.296 -14.534 1.00 0.00 N ATOM 168 CA VAL A 9 2.121 -5.197 -15.681 1.00 0.00 C ATOM 169 C VAL A 9 2.306 -6.553 -16.353 1.00 0.00 C ATOM 170 O VAL A 9 2.343 -6.650 -17.581 1.00 0.00 O ATOM 171 CB VAL A 9 3.501 -4.648 -15.272 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.431 -4.589 -16.474 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.358 -3.275 -14.630 1.00 0.00 C ATOM 0 H VAL A 9 1.636 -4.987 -13.652 1.00 0.00 H new ATOM 0 HA VAL A 9 1.657 -4.506 -16.384 1.00 0.00 H new ATOM 0 HB VAL A 9 3.939 -5.324 -14.538 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.401 -4.199 -16.165 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.557 -5.590 -16.886 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.002 -3.936 -17.234 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.342 -2.901 -14.347 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.899 -2.587 -15.340 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.730 -3.352 -13.742 1.00 0.00 H new ATOM 183 N LEU A 10 2.421 -7.598 -15.541 1.00 0.00 N ATOM 184 CA LEU A 10 2.601 -8.951 -16.057 1.00 0.00 C ATOM 185 C LEU A 10 1.535 -9.284 -17.096 1.00 0.00 C ATOM 186 O LEU A 10 1.794 -10.007 -18.058 1.00 0.00 O ATOM 187 CB LEU A 10 2.549 -9.965 -14.913 1.00 0.00 C ATOM 188 CG LEU A 10 3.548 -9.746 -13.776 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.464 -10.880 -12.766 1.00 0.00 C ATOM 190 CD2 LEU A 10 4.962 -9.623 -14.326 1.00 0.00 C ATOM 0 H LEU A 10 2.393 -7.535 -14.523 1.00 0.00 H new ATOM 0 HA LEU A 10 3.578 -9.003 -16.537 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.543 -9.957 -14.493 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.713 -10.959 -15.328 1.00 0.00 H new ATOM 0 HG LEU A 10 3.294 -8.815 -13.268 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.182 -10.707 -11.964 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.458 -10.922 -12.349 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.692 -11.825 -13.260 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.660 -9.468 -13.503 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.226 -10.537 -14.858 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.014 -8.776 -15.011 1.00 0.00 H new ATOM 202 N LYS A 11 0.334 -8.751 -16.896 1.00 0.00 N ATOM 203 CA LYS A 11 -0.772 -8.988 -17.816 1.00 0.00 C ATOM 204 C LYS A 11 -0.519 -8.306 -19.157 1.00 0.00 C ATOM 205 O LYS A 11 -0.179 -8.960 -20.144 1.00 0.00 O ATOM 206 CB LYS A 11 -2.083 -8.480 -17.212 1.00 0.00 C ATOM 207 CG LYS A 11 -2.510 -9.234 -15.965 1.00 0.00 C ATOM 208 CD LYS A 11 -2.735 -10.708 -16.254 1.00 0.00 C ATOM 209 CE LYS A 11 -3.869 -11.275 -15.414 1.00 0.00 C ATOM 210 NZ LYS A 11 -3.550 -12.634 -14.895 1.00 0.00 N ATOM 0 H LYS A 11 0.102 -8.151 -16.104 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.849 -10.062 -17.983 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.976 -7.423 -16.968 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.872 -8.556 -17.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.747 -9.126 -15.194 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.426 -8.796 -15.570 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.962 -10.842 -17.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.819 -11.263 -16.052 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.071 -10.605 -14.578 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.778 -11.320 -16.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.348 -12.985 -14.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.382 -13.280 -15.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.697 -12.588 -14.301 1.00 0.00 H new ATOM 224 N LEU A 12 -0.687 -6.988 -19.186 1.00 0.00 N ATOM 225 CA LEU A 12 -0.476 -6.217 -20.406 1.00 0.00 C ATOM 226 C LEU A 12 0.883 -6.533 -21.022 1.00 0.00 C ATOM 227 O LEU A 12 1.910 -6.014 -20.584 1.00 0.00 O ATOM 228 CB LEU A 12 -0.580 -4.720 -20.111 1.00 0.00 C ATOM 229 CG LEU A 12 -1.988 -4.125 -20.140 1.00 0.00 C ATOM 230 CD1 LEU A 12 -2.467 -3.958 -21.574 1.00 0.00 C ATOM 231 CD2 LEU A 12 -2.953 -5.000 -19.352 1.00 0.00 C ATOM 0 H LEU A 12 -0.969 -6.432 -18.379 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.251 -6.495 -21.120 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.149 -4.533 -19.127 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.034 -4.184 -20.835 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.956 -3.141 -19.672 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.471 -3.533 -21.575 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.790 -3.291 -22.108 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.484 -4.930 -22.068 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.950 -4.561 -19.383 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.981 -5.997 -19.791 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.619 -5.069 -18.317 1.00 0.00 H new TER 243 LEU A 12