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+ 152:sc= 0.00882 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc=-0.00159 (180deg=-0.0703) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.591 -1.515 0.457 1.00 0.00 N ATOM 2 CA PHE A 1 2.333 -1.409 -0.794 1.00 0.00 C ATOM 3 C PHE A 1 1.400 -1.544 -1.993 1.00 0.00 C ATOM 4 O PHE A 1 0.453 -2.330 -1.971 1.00 0.00 O ATOM 5 CB PHE A 1 3.423 -2.481 -0.857 1.00 0.00 C ATOM 6 CG PHE A 1 4.513 -2.170 -1.843 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.293 -2.307 -3.204 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.757 -1.743 -1.408 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.294 -2.022 -4.114 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.761 -1.456 -2.313 1.00 0.00 C ATOM 11 CZ PHE A 1 6.530 -1.597 -3.668 1.00 0.00 C ATOM 0 H1 PHE A 1 2.215 -1.890 1.200 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.246 -0.575 0.737 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.783 -2.156 0.328 1.00 0.00 H new ATOM 0 HA PHE A 1 2.799 -0.424 -0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.863 -2.599 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.968 -3.436 -1.120 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.329 -2.640 -3.558 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.944 -1.633 -0.350 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.110 -2.132 -5.172 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.726 -1.122 -1.961 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.314 -1.375 -4.377 1.00 0.00 H new ATOM 21 N ARG A 2 1.675 -0.772 -3.039 1.00 0.00 N ATOM 22 CA ARG A 2 0.860 -0.804 -4.248 1.00 0.00 C ATOM 23 C ARG A 2 1.350 -1.886 -5.206 1.00 0.00 C ATOM 24 O ARG A 2 1.795 -1.591 -6.315 1.00 0.00 O ATOM 25 CB ARG A 2 0.888 0.559 -4.943 1.00 0.00 C ATOM 26 CG ARG A 2 2.291 1.066 -5.234 1.00 0.00 C ATOM 27 CD ARG A 2 2.299 2.044 -6.399 1.00 0.00 C ATOM 28 NE ARG A 2 2.576 1.380 -7.670 1.00 0.00 N ATOM 29 CZ ARG A 2 2.793 2.031 -8.807 1.00 0.00 C ATOM 30 NH1 ARG A 2 2.766 3.357 -8.831 1.00 0.00 N ATOM 31 NH2 ARG A 2 3.038 1.357 -9.923 1.00 0.00 N ATOM 0 H ARG A 2 2.456 -0.117 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.165 -1.036 -3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.334 0.491 -5.879 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.370 1.287 -4.318 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.695 1.553 -4.346 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.944 0.223 -5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.334 2.548 -6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.050 2.814 -6.221 1.00 0.00 H new ATOM 0 HE ARG A 2 2.604 0.361 -7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.578 3.879 -7.975 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.933 3.855 -9.706 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.060 0.337 -9.909 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.204 1.858 -10.796 1.00 0.00 H new ATOM 45 N ILE A 3 1.266 -3.138 -4.769 1.00 0.00 N ATOM 46 CA ILE A 3 1.700 -4.263 -5.588 1.00 0.00 C ATOM 47 C ILE A 3 0.856 -4.381 -6.852 1.00 0.00 C ATOM 48 O ILE A 3 1.385 -4.428 -7.962 1.00 0.00 O ATOM 49 CB ILE A 3 1.626 -5.589 -4.808 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.423 -5.485 -3.506 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.143 -6.736 -5.663 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.555 -5.383 -2.272 1.00 0.00 C ATOM 0 H ILE A 3 0.902 -3.399 -3.853 1.00 0.00 H new ATOM 0 HA ILE A 3 2.737 -4.071 -5.864 1.00 0.00 H new ATOM 0 HB ILE A 3 0.584 -5.790 -4.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.069 -6.358 -3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.073 -4.611 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.084 -7.666 -5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.536 -6.820 -6.564 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.180 -6.545 -5.940 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.187 -5.313 -1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.927 -4.495 -2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.924 -6.268 -2.197 1.00 0.00 H new ATOM 64 N MET A 4 -0.461 -4.428 -6.675 1.00 0.00 N ATOM 65 CA MET A 4 -1.380 -4.538 -7.802 1.00 0.00 C ATOM 66 C MET A 4 -1.073 -3.480 -8.858 1.00 0.00 C ATOM 67 O MET A 4 -1.166 -3.743 -10.057 1.00 0.00 O ATOM 68 CB MET A 4 -2.826 -4.394 -7.324 1.00 0.00 C ATOM 69 CG MET A 4 -3.163 -5.277 -6.133 1.00 0.00 C ATOM 70 SD MET A 4 -4.609 -6.314 -6.424 1.00 0.00 S ATOM 71 CE MET A 4 -3.984 -7.420 -7.687 1.00 0.00 C ATOM 0 H MET A 4 -0.915 -4.392 -5.762 1.00 0.00 H new ATOM 0 HA MET A 4 -1.250 -5.523 -8.251 1.00 0.00 H new ATOM 0 HB2 MET A 4 -3.010 -3.353 -7.058 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.498 -4.636 -8.147 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.307 -5.911 -5.902 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.340 -4.650 -5.259 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.661 -8.267 -7.796 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.914 -6.887 -8.635 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.996 -7.779 -7.399 1.00 0.00 H new ATOM 81 N ARG A 5 -0.709 -2.286 -8.404 1.00 0.00 N ATOM 82 CA ARG A 5 -0.391 -1.189 -9.311 1.00 0.00 C ATOM 83 C ARG A 5 0.772 -1.560 -10.226 1.00 0.00 C ATOM 84 O ARG A 5 0.817 -1.149 -11.386 1.00 0.00 O ATOM 85 CB ARG A 5 -0.047 0.073 -8.517 1.00 0.00 C ATOM 86 CG ARG A 5 -1.257 0.748 -7.892 1.00 0.00 C ATOM 87 CD ARG A 5 -2.243 1.215 -8.950 1.00 0.00 C ATOM 88 NE ARG A 5 -1.602 2.037 -9.972 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.181 2.367 -11.121 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.408 1.946 -11.393 1.00 0.00 N ATOM 91 NH2 ARG A 5 -1.532 3.119 -12.001 1.00 0.00 N ATOM 0 H ARG A 5 -0.627 -2.053 -7.414 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.268 -0.994 -9.928 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.661 -0.185 -7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.454 0.782 -9.177 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.752 0.054 -7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.932 1.600 -7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.707 0.348 -9.421 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.041 1.785 -8.475 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.657 2.377 -9.794 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.910 1.367 -10.719 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.851 2.201 -12.276 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.587 3.444 -11.795 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.978 3.372 -12.883 1.00 0.00 H new ATOM 105 N ILE A 6 1.710 -2.338 -9.697 1.00 0.00 N ATOM 106 CA ILE A 6 2.873 -2.764 -10.466 1.00 0.00 C ATOM 107 C ILE A 6 2.582 -4.048 -11.235 1.00 0.00 C ATOM 108 O ILE A 6 3.058 -4.235 -12.356 1.00 0.00 O ATOM 109 CB ILE A 6 4.097 -2.988 -9.559 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.277 -1.804 -8.606 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.349 -3.192 -10.399 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.503 -1.915 -7.728 1.00 0.00 C ATOM 0 H ILE A 6 1.687 -2.686 -8.739 1.00 0.00 H new ATOM 0 HA ILE A 6 3.096 -1.963 -11.171 1.00 0.00 H new ATOM 0 HB ILE A 6 3.930 -3.887 -8.965 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.340 -0.885 -9.189 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.393 -1.720 -7.973 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.205 -3.349 -9.743 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.219 -4.063 -11.041 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.521 -2.310 -11.016 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.566 -1.041 -7.079 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.433 -2.816 -7.118 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.394 -1.968 -8.353 1.00 0.00 H new ATOM 124 N LEU A 7 1.797 -4.930 -10.627 1.00 0.00 N ATOM 125 CA LEU A 7 1.440 -6.198 -11.255 1.00 0.00 C ATOM 126 C LEU A 7 0.760 -5.967 -12.600 1.00 0.00 C ATOM 127 O LEU A 7 0.935 -6.746 -13.537 1.00 0.00 O ATOM 128 CB LEU A 7 0.519 -7.003 -10.337 1.00 0.00 C ATOM 129 CG LEU A 7 1.210 -7.962 -9.366 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.186 -8.655 -8.481 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.040 -8.986 -10.128 1.00 0.00 C ATOM 0 H LEU A 7 1.395 -4.791 -9.700 1.00 0.00 H new ATOM 0 HA LEU A 7 2.357 -6.762 -11.424 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.085 -6.304 -9.758 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.167 -7.579 -10.958 1.00 0.00 H new ATOM 0 HG LEU A 7 1.879 -7.384 -8.728 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.696 -9.333 -7.797 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.365 -7.909 -7.909 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.508 -9.221 -9.102 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.524 -9.660 -9.422 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.392 -9.560 -10.790 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.799 -8.473 -10.718 1.00 0.00 H new ATOM 143 N ARG A 8 -0.014 -4.890 -12.689 1.00 0.00 N ATOM 144 CA ARG A 8 -0.719 -4.555 -13.920 1.00 0.00 C ATOM 145 C ARG A 8 0.236 -4.555 -15.111 1.00 0.00 C ATOM 146 O ARG A 8 -0.171 -4.799 -16.247 1.00 0.00 O ATOM 147 CB ARG A 8 -1.392 -3.187 -13.792 1.00 0.00 C ATOM 148 CG ARG A 8 -0.417 -2.022 -13.843 1.00 0.00 C ATOM 149 CD ARG A 8 -0.412 -1.360 -15.212 1.00 0.00 C ATOM 150 NE ARG A 8 -1.734 -0.861 -15.584 1.00 0.00 N ATOM 151 CZ ARG A 8 -1.961 -0.106 -16.653 1.00 0.00 C ATOM 152 NH1 ARG A 8 -0.959 0.234 -17.452 1.00 0.00 N ATOM 153 NH2 ARG A 8 -3.191 0.308 -16.925 1.00 0.00 N ATOM 0 H ARG A 8 -0.169 -4.235 -11.923 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.483 -5.314 -14.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.122 -3.074 -14.593 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.942 -3.149 -12.852 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.686 -1.288 -13.083 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.586 -2.375 -13.605 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.300 -0.535 -15.213 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.071 -2.076 -15.960 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.526 -1.106 -14.990 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.012 -0.084 -17.246 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.135 0.814 -18.272 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.964 0.047 -16.313 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.364 0.888 -17.746 1.00 0.00 H new ATOM 167 N VAL A 9 1.508 -4.278 -14.843 1.00 0.00 N ATOM 168 CA VAL A 9 2.521 -4.247 -15.891 1.00 0.00 C ATOM 169 C VAL A 9 2.603 -5.585 -16.616 1.00 0.00 C ATOM 170 O VAL A 9 2.733 -5.634 -17.840 1.00 0.00 O ATOM 171 CB VAL A 9 3.908 -3.898 -15.320 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.956 -3.900 -16.424 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.870 -2.552 -14.613 1.00 0.00 C ATOM 0 H VAL A 9 1.862 -4.072 -13.909 1.00 0.00 H new ATOM 0 HA VAL A 9 2.222 -3.473 -16.598 1.00 0.00 H new ATOM 0 HB VAL A 9 4.183 -4.659 -14.589 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.930 -3.651 -16.002 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.001 -4.888 -16.882 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.689 -3.162 -17.180 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.859 -2.322 -14.216 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.574 -1.778 -15.321 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.150 -2.591 -13.795 1.00 0.00 H new ATOM 183 N LEU A 10 2.527 -6.670 -15.853 1.00 0.00 N ATOM 184 CA LEU A 10 2.592 -8.012 -16.423 1.00 0.00 C ATOM 185 C LEU A 10 1.196 -8.606 -16.577 1.00 0.00 C ATOM 186 O LEU A 10 1.006 -9.816 -16.445 1.00 0.00 O ATOM 187 CB LEU A 10 3.451 -8.920 -15.541 1.00 0.00 C ATOM 188 CG LEU A 10 4.879 -8.443 -15.275 1.00 0.00 C ATOM 189 CD1 LEU A 10 5.265 -8.694 -13.826 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.856 -9.133 -16.216 1.00 0.00 C ATOM 0 H LEU A 10 2.420 -6.647 -14.839 1.00 0.00 H new ATOM 0 HA LEU A 10 3.047 -7.939 -17.411 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.947 -9.044 -14.583 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.499 -9.905 -16.006 1.00 0.00 H new ATOM 0 HG LEU A 10 4.923 -7.370 -15.460 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.285 -8.348 -13.656 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.584 -8.153 -13.169 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.204 -9.761 -13.613 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.867 -8.781 -16.012 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.809 -10.211 -16.063 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.592 -8.901 -17.248 1.00 0.00 H new ATOM 202 N LYS A 11 0.222 -7.749 -16.860 1.00 0.00 N ATOM 203 CA LYS A 11 -1.157 -8.188 -17.037 1.00 0.00 C ATOM 204 C LYS A 11 -1.243 -9.309 -18.067 1.00 0.00 C ATOM 205 O LYS A 11 -2.137 -10.155 -18.006 1.00 0.00 O ATOM 206 CB LYS A 11 -2.037 -7.013 -17.471 1.00 0.00 C ATOM 207 CG LYS A 11 -1.466 -6.225 -18.637 1.00 0.00 C ATOM 208 CD LYS A 11 -1.943 -6.777 -19.970 1.00 0.00 C ATOM 209 CE LYS A 11 -2.141 -5.669 -20.993 1.00 0.00 C ATOM 210 NZ LYS A 11 -3.548 -5.183 -21.019 1.00 0.00 N ATOM 0 H LYS A 11 0.362 -6.745 -16.972 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.516 -8.569 -16.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.022 -7.390 -17.745 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.177 -6.342 -16.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.760 -5.179 -18.549 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.377 -6.254 -18.599 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.217 -7.497 -20.348 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.881 -7.314 -19.828 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.474 -4.838 -20.762 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.865 -6.034 -21.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.642 -4.429 -21.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.183 -5.970 -21.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.804 -4.811 -20.082 1.00 0.00 H new ATOM 224 N LEU A 12 -0.309 -9.312 -19.011 1.00 0.00 N ATOM 225 CA LEU A 12 -0.278 -10.331 -20.054 1.00 0.00 C ATOM 226 C LEU A 12 1.151 -10.589 -20.522 1.00 0.00 C ATOM 227 O LEU A 12 1.984 -11.079 -19.761 1.00 0.00 O ATOM 228 CB LEU A 12 -1.145 -9.902 -21.240 1.00 0.00 C ATOM 229 CG LEU A 12 -2.644 -9.774 -20.964 1.00 0.00 C ATOM 230 CD1 LEU A 12 -3.318 -8.950 -22.049 1.00 0.00 C ATOM 231 CD2 LEU A 12 -3.286 -11.150 -20.860 1.00 0.00 C ATOM 0 H LEU A 12 0.437 -8.620 -19.076 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.676 -11.255 -19.636 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.779 -8.941 -21.603 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.004 -10.622 -22.046 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.776 -9.260 -20.012 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.384 -8.870 -21.836 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.877 -7.953 -22.076 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.177 -9.435 -23.015 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.352 -11.040 -20.663 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.143 -11.690 -21.796 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.823 -11.707 -20.046 1.00 0.00 H new TER 243 LEU A 12