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+ -102:sc= 0.0135 (180deg=0) USER MOD Single : A 4 MET CE :methyl 167:sc= 0 (180deg=-0.066) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.177 0.390 -0.215 1.00 0.00 N ATOM 2 CA PHE A 1 1.973 0.204 -1.422 1.00 0.00 C ATOM 3 C PHE A 1 1.111 -0.319 -2.567 1.00 0.00 C ATOM 4 O PHE A 1 0.226 -1.150 -2.362 1.00 0.00 O ATOM 5 CB PHE A 1 3.127 -0.764 -1.154 1.00 0.00 C ATOM 6 CG PHE A 1 4.249 -0.648 -2.145 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.101 -1.123 -3.438 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.453 -0.064 -1.784 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.132 -1.018 -4.353 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.487 0.044 -2.694 1.00 0.00 C ATOM 11 CZ PHE A 1 6.327 -0.434 -3.980 1.00 0.00 C ATOM 0 H1 PHE A 1 0.960 1.400 -0.094 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.290 -0.147 -0.298 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.712 0.050 0.609 1.00 0.00 H new ATOM 0 HA PHE A 1 2.381 1.173 -1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.517 -0.583 -0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.745 -1.785 -1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.169 -1.581 -3.735 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.584 0.311 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.003 -1.392 -5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.420 0.502 -2.400 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.134 -0.351 -4.692 1.00 0.00 H new ATOM 21 N ARG A 2 1.375 0.174 -3.772 1.00 0.00 N ATOM 22 CA ARG A 2 0.623 -0.242 -4.950 1.00 0.00 C ATOM 23 C ARG A 2 1.244 -1.486 -5.580 1.00 0.00 C ATOM 24 O ARG A 2 1.724 -1.446 -6.713 1.00 0.00 O ATOM 25 CB ARG A 2 0.573 0.891 -5.976 1.00 0.00 C ATOM 26 CG ARG A 2 1.944 1.421 -6.366 1.00 0.00 C ATOM 27 CD ARG A 2 1.945 1.974 -7.783 1.00 0.00 C ATOM 28 NE ARG A 2 1.660 3.407 -7.810 1.00 0.00 N ATOM 29 CZ ARG A 2 1.684 4.139 -8.918 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.976 3.577 -10.083 1.00 0.00 N ATOM 31 NH2 ARG A 2 1.413 5.437 -8.862 1.00 0.00 N ATOM 0 H ARG A 2 2.104 0.862 -3.959 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.392 -0.483 -4.635 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.062 0.537 -6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.022 1.710 -5.572 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.245 2.203 -5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.681 0.622 -6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.915 1.788 -8.244 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.202 1.445 -8.379 1.00 0.00 H new ATOM 0 HE ARG A 2 1.430 3.870 -6.931 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.183 2.579 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.993 4.142 -10.932 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.186 5.873 -7.968 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.431 5.999 -9.713 1.00 0.00 H new ATOM 45 N ILE A 3 1.230 -2.588 -4.838 1.00 0.00 N ATOM 46 CA ILE A 3 1.790 -3.843 -5.324 1.00 0.00 C ATOM 47 C ILE A 3 1.006 -4.367 -6.522 1.00 0.00 C ATOM 48 O ILE A 3 1.575 -4.636 -7.579 1.00 0.00 O ATOM 49 CB ILE A 3 1.803 -4.918 -4.221 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.530 -4.399 -2.980 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.459 -6.192 -4.732 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.604 -4.073 -1.829 1.00 0.00 C ATOM 0 H ILE A 3 0.837 -2.637 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 3 2.816 -3.635 -5.628 1.00 0.00 H new ATOM 0 HB ILE A 3 0.774 -5.147 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.253 -5.146 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.094 -3.505 -3.246 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.461 -6.943 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.902 -6.569 -5.589 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.485 -5.978 -5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.188 -3.711 -0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.897 -3.303 -2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.059 -4.970 -1.535 1.00 0.00 H new ATOM 64 N MET A 4 -0.304 -4.509 -6.348 1.00 0.00 N ATOM 65 CA MET A 4 -1.167 -4.999 -7.417 1.00 0.00 C ATOM 66 C MET A 4 -0.926 -4.225 -8.709 1.00 0.00 C ATOM 67 O MET A 4 -0.956 -4.795 -9.800 1.00 0.00 O ATOM 68 CB MET A 4 -2.637 -4.885 -7.007 1.00 0.00 C ATOM 69 CG MET A 4 -2.932 -5.470 -5.635 1.00 0.00 C ATOM 70 SD MET A 4 -4.253 -6.697 -5.673 1.00 0.00 S ATOM 71 CE MET A 4 -3.468 -8.010 -6.605 1.00 0.00 C ATOM 0 H MET A 4 -0.791 -4.292 -5.478 1.00 0.00 H new ATOM 0 HA MET A 4 -0.926 -6.047 -7.593 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.928 -3.835 -7.015 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.253 -5.392 -7.749 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.027 -5.929 -5.237 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.208 -4.666 -4.953 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.060 -8.921 -6.519 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.398 -7.720 -7.653 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.468 -8.189 -6.210 1.00 0.00 H new ATOM 81 N ARG A 5 -0.687 -2.924 -8.578 1.00 0.00 N ATOM 82 CA ARG A 5 -0.443 -2.072 -9.735 1.00 0.00 C ATOM 83 C ARG A 5 0.759 -2.570 -10.533 1.00 0.00 C ATOM 84 O ARG A 5 0.769 -2.506 -11.763 1.00 0.00 O ATOM 85 CB ARG A 5 -0.210 -0.627 -9.291 1.00 0.00 C ATOM 86 CG ARG A 5 -1.483 0.100 -8.891 1.00 0.00 C ATOM 87 CD ARG A 5 -1.379 1.594 -9.157 1.00 0.00 C ATOM 88 NE ARG A 5 -2.691 2.210 -9.341 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.911 3.515 -9.233 1.00 0.00 C ATOM 90 NH1 ARG A 5 -1.912 4.338 -8.944 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.133 4.000 -9.415 1.00 0.00 N ATOM 0 H ARG A 5 -0.657 -2.437 -7.682 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.324 -2.111 -10.375 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.481 -0.622 -8.448 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.271 -0.080 -10.102 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.327 -0.311 -9.444 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.683 -0.069 -7.833 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.866 2.076 -8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.772 1.762 -10.046 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.481 1.605 -9.565 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.971 3.969 -8.804 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.084 5.340 -8.862 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.904 3.370 -9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.301 5.003 -9.332 1.00 0.00 H new ATOM 105 N ILE A 6 1.769 -3.065 -9.825 1.00 0.00 N ATOM 106 CA ILE A 6 2.974 -3.574 -10.467 1.00 0.00 C ATOM 107 C ILE A 6 2.724 -4.936 -11.105 1.00 0.00 C ATOM 108 O ILE A 6 3.197 -5.214 -12.208 1.00 0.00 O ATOM 109 CB ILE A 6 4.137 -3.695 -9.465 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.322 -2.381 -8.703 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.420 -4.080 -10.187 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.457 -2.416 -7.704 1.00 0.00 C ATOM 0 H ILE A 6 1.776 -3.124 -8.807 1.00 0.00 H new ATOM 0 HA ILE A 6 3.245 -2.857 -11.242 1.00 0.00 H new ATOM 0 HB ILE A 6 3.898 -4.479 -8.746 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.503 -1.578 -9.418 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.396 -2.140 -8.180 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.233 -4.162 -9.466 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.282 -5.038 -10.688 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.665 -3.316 -10.925 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.529 -1.451 -7.201 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.269 -3.196 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.392 -2.626 -8.223 1.00 0.00 H new ATOM 124 N LEU A 7 1.975 -5.782 -10.406 1.00 0.00 N ATOM 125 CA LEU A 7 1.659 -7.116 -10.905 1.00 0.00 C ATOM 126 C LEU A 7 0.947 -7.039 -12.252 1.00 0.00 C ATOM 127 O LEU A 7 1.175 -7.867 -13.134 1.00 0.00 O ATOM 128 CB LEU A 7 0.786 -7.865 -9.896 1.00 0.00 C ATOM 129 CG LEU A 7 1.230 -7.785 -8.435 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.498 -8.822 -7.598 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.736 -7.974 -8.324 1.00 0.00 C ATOM 0 H LEU A 7 1.575 -5.568 -9.492 1.00 0.00 H new ATOM 0 HA LEU A 7 2.595 -7.658 -11.040 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.231 -7.478 -9.968 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.749 -8.915 -10.187 1.00 0.00 H new ATOM 0 HG LEU A 7 0.979 -6.796 -8.052 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.827 -8.751 -6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.576 -8.641 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.718 -9.819 -7.980 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.034 -7.914 -7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.011 -8.950 -8.724 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.243 -7.194 -8.891 1.00 0.00 H new ATOM 143 N ARG A 8 0.085 -6.038 -12.404 1.00 0.00 N ATOM 144 CA ARG A 8 -0.659 -5.853 -13.643 1.00 0.00 C ATOM 145 C ARG A 8 0.283 -5.821 -14.843 1.00 0.00 C ATOM 146 O ARG A 8 -0.102 -6.175 -15.958 1.00 0.00 O ATOM 147 CB ARG A 8 -1.473 -4.559 -13.586 1.00 0.00 C ATOM 148 CG ARG A 8 -2.320 -4.427 -12.330 1.00 0.00 C ATOM 149 CD ARG A 8 -3.792 -4.253 -12.667 1.00 0.00 C ATOM 150 NE ARG A 8 -4.477 -5.536 -12.806 1.00 0.00 N ATOM 151 CZ ARG A 8 -4.912 -6.252 -11.775 1.00 0.00 C ATOM 152 NH1 ARG A 8 -4.735 -5.814 -10.537 1.00 0.00 N ATOM 153 NH2 ARG A 8 -5.526 -7.410 -11.983 1.00 0.00 N ATOM 0 H ARG A 8 -0.115 -5.343 -11.684 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.339 -6.697 -13.758 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.793 -3.709 -13.647 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.123 -4.510 -14.459 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.190 -5.312 -11.708 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.976 -3.574 -11.746 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.276 -3.666 -11.886 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.887 -3.689 -13.595 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.630 -5.902 -13.746 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.263 -4.924 -10.373 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.070 -6.366 -9.748 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.664 -7.750 -12.935 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.860 -7.960 -11.191 1.00 0.00 H new ATOM 167 N VAL A 9 1.519 -5.394 -14.608 1.00 0.00 N ATOM 168 CA VAL A 9 2.516 -5.316 -15.668 1.00 0.00 C ATOM 169 C VAL A 9 2.754 -6.682 -16.300 1.00 0.00 C ATOM 170 O VAL A 9 2.998 -6.789 -17.503 1.00 0.00 O ATOM 171 CB VAL A 9 3.855 -4.766 -15.141 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.888 -4.715 -16.256 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.659 -3.390 -14.522 1.00 0.00 C ATOM 0 H VAL A 9 1.854 -5.096 -13.692 1.00 0.00 H new ATOM 0 HA VAL A 9 2.123 -4.633 -16.422 1.00 0.00 H new ATOM 0 HB VAL A 9 4.224 -5.439 -14.367 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.827 -4.324 -15.864 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.049 -5.719 -16.649 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.529 -4.066 -17.055 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.615 -3.017 -14.155 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.267 -2.705 -15.274 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.955 -3.461 -13.693 1.00 0.00 H new ATOM 183 N LEU A 10 2.682 -7.727 -15.483 1.00 0.00 N ATOM 184 CA LEU A 10 2.889 -9.089 -15.961 1.00 0.00 C ATOM 185 C LEU A 10 1.855 -9.457 -17.020 1.00 0.00 C ATOM 186 O LEU A 10 2.135 -10.232 -17.935 1.00 0.00 O ATOM 187 CB LEU A 10 2.817 -10.077 -14.796 1.00 0.00 C ATOM 188 CG LEU A 10 3.890 -9.923 -13.718 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.558 -10.782 -12.507 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.259 -10.288 -14.273 1.00 0.00 C ATOM 0 H LEU A 10 2.482 -7.657 -14.485 1.00 0.00 H new ATOM 0 HA LEU A 10 3.880 -9.142 -16.413 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.839 -9.980 -14.324 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.878 -11.088 -15.199 1.00 0.00 H new ATOM 0 HG LEU A 10 3.914 -8.880 -13.402 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.333 -10.659 -11.750 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.597 -10.474 -12.095 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.506 -11.829 -12.807 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.011 -10.173 -13.492 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.248 -11.322 -14.616 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.500 -9.631 -15.109 1.00 0.00 H new ATOM 202 N LYS A 11 0.658 -8.895 -16.891 1.00 0.00 N ATOM 203 CA LYS A 11 -0.419 -9.160 -17.838 1.00 0.00 C ATOM 204 C LYS A 11 -1.050 -7.859 -18.323 1.00 0.00 C ATOM 205 O LYS A 11 -2.272 -7.753 -18.432 1.00 0.00 O ATOM 206 CB LYS A 11 -1.485 -10.048 -17.193 1.00 0.00 C ATOM 207 CG LYS A 11 -1.927 -9.570 -15.821 1.00 0.00 C ATOM 208 CD LYS A 11 -3.175 -8.708 -15.905 1.00 0.00 C ATOM 209 CE LYS A 11 -4.002 -8.798 -14.632 1.00 0.00 C ATOM 210 NZ LYS A 11 -4.921 -9.970 -14.651 1.00 0.00 N ATOM 0 H LYS A 11 0.409 -8.252 -16.139 1.00 0.00 H new ATOM 0 HA LYS A 11 0.006 -9.679 -18.697 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.354 -10.093 -17.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.097 -11.063 -17.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.121 -10.430 -15.180 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.122 -9.001 -15.356 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.891 -7.671 -16.083 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.779 -9.023 -16.756 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.337 -8.871 -13.771 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.582 -7.883 -14.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.467 -9.997 -13.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.572 -9.888 -15.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.366 -10.845 -14.742 1.00 0.00 H new ATOM 224 N LEU A 12 -0.210 -6.872 -18.613 1.00 0.00 N ATOM 225 CA LEU A 12 -0.686 -5.577 -19.088 1.00 0.00 C ATOM 226 C LEU A 12 -1.236 -5.686 -20.507 1.00 0.00 C ATOM 227 O LEU A 12 -2.430 -5.496 -20.737 1.00 0.00 O ATOM 228 CB LEU A 12 0.445 -4.549 -19.045 1.00 0.00 C ATOM 229 CG LEU A 12 1.395 -4.545 -20.244 1.00 0.00 C ATOM 230 CD1 LEU A 12 2.550 -3.585 -20.007 1.00 0.00 C ATOM 231 CD2 LEU A 12 1.913 -5.950 -20.518 1.00 0.00 C ATOM 0 H LEU A 12 0.804 -6.943 -18.528 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.491 -5.250 -18.430 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.004 -3.557 -18.953 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.032 -4.721 -18.143 1.00 0.00 H new ATOM 0 HG LEU A 12 0.843 -4.206 -21.120 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.215 -3.596 -20.870 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.161 -2.577 -19.861 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.103 -3.893 -19.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.587 -5.929 -21.374 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.449 -6.317 -19.643 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.074 -6.612 -20.733 1.00 0.00 H new TER 243 LEU A 12