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+ 141:sc= 0.00935 (180deg=0) USER MOD Single : A 4 MET CE :methyl 154:sc= -0.184 (180deg=-1.06) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.042 -1.066 0.466 1.00 0.00 N ATOM 2 CA PHE A 1 1.892 -1.034 -0.718 1.00 0.00 C ATOM 3 C PHE A 1 1.071 -1.265 -1.984 1.00 0.00 C ATOM 4 O PHE A 1 0.186 -2.119 -2.015 1.00 0.00 O ATOM 5 CB PHE A 1 2.992 -2.093 -0.610 1.00 0.00 C ATOM 6 CG PHE A 1 4.086 -1.926 -1.626 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.863 -2.224 -2.960 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.338 -1.470 -1.246 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.867 -2.072 -3.897 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.347 -1.315 -2.178 1.00 0.00 C ATOM 11 CZ PHE A 1 6.111 -1.617 -3.505 1.00 0.00 C ATOM 0 H1 PHE A 1 1.541 -1.552 1.239 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.816 -0.094 0.757 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.162 -1.576 0.248 1.00 0.00 H new ATOM 0 HA PHE A 1 2.351 -0.047 -0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.426 -2.054 0.389 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.547 -3.081 -0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.892 -2.580 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.528 -1.233 -0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.680 -2.308 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.318 -0.958 -1.869 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.898 -1.498 -4.235 1.00 0.00 H new ATOM 21 N ARG A 2 1.372 -0.496 -3.025 1.00 0.00 N ATOM 22 CA ARG A 2 0.662 -0.615 -4.293 1.00 0.00 C ATOM 23 C ARG A 2 1.190 -1.795 -5.104 1.00 0.00 C ATOM 24 O ARG A 2 1.834 -1.611 -6.137 1.00 0.00 O ATOM 25 CB ARG A 2 0.800 0.676 -5.102 1.00 0.00 C ATOM 26 CG ARG A 2 2.238 1.143 -5.263 1.00 0.00 C ATOM 27 CD ARG A 2 2.398 2.042 -6.479 1.00 0.00 C ATOM 28 NE ARG A 2 1.881 3.386 -6.239 1.00 0.00 N ATOM 29 CZ ARG A 2 2.223 4.446 -6.963 1.00 0.00 C ATOM 30 NH1 ARG A 2 3.078 4.317 -7.968 1.00 0.00 N ATOM 31 NH2 ARG A 2 1.710 5.637 -6.683 1.00 0.00 N ATOM 0 H ARG A 2 2.102 0.216 -3.016 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.392 -0.789 -4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.363 0.525 -6.089 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.224 1.463 -4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.550 1.681 -4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.894 0.278 -5.360 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.452 2.102 -6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.877 1.599 -7.328 1.00 0.00 H new ATOM 0 HE ARG A 2 1.221 3.518 -5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.474 3.403 -8.186 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.340 5.132 -8.523 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.052 5.740 -5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.974 6.450 -7.240 1.00 0.00 H new ATOM 45 N ILE A 3 0.912 -3.004 -4.628 1.00 0.00 N ATOM 46 CA ILE A 3 1.358 -4.213 -5.309 1.00 0.00 C ATOM 47 C ILE A 3 0.662 -4.374 -6.656 1.00 0.00 C ATOM 48 O ILE A 3 1.311 -4.581 -7.681 1.00 0.00 O ATOM 49 CB ILE A 3 1.097 -5.468 -4.456 1.00 0.00 C ATOM 50 CG1 ILE A 3 1.695 -5.295 -3.059 1.00 0.00 C ATOM 51 CG2 ILE A 3 1.675 -6.700 -5.137 1.00 0.00 C ATOM 52 CD1 ILE A 3 0.667 -4.971 -1.997 1.00 0.00 C ATOM 0 H ILE A 3 0.380 -3.172 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 3 2.431 -4.108 -5.468 1.00 0.00 H new ATOM 0 HB ILE A 3 0.020 -5.604 -4.355 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.217 -6.210 -2.780 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.439 -4.499 -3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.483 -7.579 -4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.207 -6.830 -6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.750 -6.574 -5.265 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.162 -4.862 -1.032 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.161 -4.040 -2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.064 -5.777 -1.940 1.00 0.00 H new ATOM 64 N MET A 4 -0.664 -4.275 -6.646 1.00 0.00 N ATOM 65 CA MET A 4 -1.449 -4.406 -7.869 1.00 0.00 C ATOM 66 C MET A 4 -0.908 -3.491 -8.963 1.00 0.00 C ATOM 67 O MET A 4 -0.917 -3.846 -10.142 1.00 0.00 O ATOM 68 CB MET A 4 -2.918 -4.080 -7.594 1.00 0.00 C ATOM 69 CG MET A 4 -3.511 -4.872 -6.441 1.00 0.00 C ATOM 70 SD MET A 4 -4.884 -5.923 -6.953 1.00 0.00 S ATOM 71 CE MET A 4 -4.130 -6.831 -8.301 1.00 0.00 C ATOM 0 H MET A 4 -1.217 -4.105 -5.806 1.00 0.00 H new ATOM 0 HA MET A 4 -1.372 -5.438 -8.213 1.00 0.00 H new ATOM 0 HB2 MET A 4 -3.011 -3.016 -7.379 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.500 -4.275 -8.495 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.733 -5.490 -5.992 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.855 -4.182 -5.670 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.632 -7.791 -8.419 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.223 -6.257 -9.223 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.075 -6.998 -8.082 1.00 0.00 H new ATOM 81 N ARG A 5 -0.439 -2.313 -8.565 1.00 0.00 N ATOM 82 CA ARG A 5 0.103 -1.347 -9.512 1.00 0.00 C ATOM 83 C ARG A 5 1.286 -1.938 -10.274 1.00 0.00 C ATOM 84 O ARG A 5 1.475 -1.660 -11.459 1.00 0.00 O ATOM 85 CB ARG A 5 0.538 -0.074 -8.783 1.00 0.00 C ATOM 86 CG ARG A 5 -0.583 0.935 -8.599 1.00 0.00 C ATOM 87 CD ARG A 5 -0.134 2.340 -8.968 1.00 0.00 C ATOM 88 NE ARG A 5 -0.663 3.343 -8.048 1.00 0.00 N ATOM 89 CZ ARG A 5 -0.755 4.635 -8.343 1.00 0.00 C ATOM 90 NH1 ARG A 5 -0.357 5.078 -9.527 1.00 0.00 N ATOM 91 NH2 ARG A 5 -1.247 5.487 -7.452 1.00 0.00 N ATOM 0 H ARG A 5 -0.424 -2.005 -7.593 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.681 -1.098 -10.227 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.937 -0.344 -7.805 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.349 0.394 -9.340 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.435 0.650 -9.216 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.921 0.920 -7.563 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.955 2.385 -8.966 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.461 2.570 -9.982 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.979 3.035 -7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.021 4.426 -10.215 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.429 6.071 -9.751 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.555 5.150 -6.540 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.317 6.479 -7.679 1.00 0.00 H new ATOM 105 N ILE A 6 2.078 -2.754 -9.587 1.00 0.00 N ATOM 106 CA ILE A 6 3.241 -3.384 -10.199 1.00 0.00 C ATOM 107 C ILE A 6 2.827 -4.541 -11.102 1.00 0.00 C ATOM 108 O ILE A 6 3.249 -4.623 -12.257 1.00 0.00 O ATOM 109 CB ILE A 6 4.225 -3.905 -9.135 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.644 -2.771 -8.198 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.443 -4.528 -9.800 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.666 -3.188 -7.163 1.00 0.00 C ATOM 0 H ILE A 6 1.935 -2.994 -8.606 1.00 0.00 H new ATOM 0 HA ILE A 6 3.737 -2.619 -10.796 1.00 0.00 H new ATOM 0 HB ILE A 6 3.726 -4.673 -8.544 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.053 -1.953 -8.791 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.760 -2.386 -7.689 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.129 -4.892 -9.035 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.128 -5.360 -10.430 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.946 -3.780 -10.412 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.916 -2.334 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.253 -3.985 -6.545 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.566 -3.546 -7.664 1.00 0.00 H new ATOM 124 N LEU A 7 1.998 -5.433 -10.570 1.00 0.00 N ATOM 125 CA LEU A 7 1.525 -6.585 -11.329 1.00 0.00 C ATOM 126 C LEU A 7 0.950 -6.153 -12.674 1.00 0.00 C ATOM 127 O LEU A 7 1.052 -6.877 -13.665 1.00 0.00 O ATOM 128 CB LEU A 7 0.466 -7.346 -10.530 1.00 0.00 C ATOM 129 CG LEU A 7 0.983 -8.466 -9.626 1.00 0.00 C ATOM 130 CD1 LEU A 7 -0.165 -9.112 -8.866 1.00 0.00 C ATOM 131 CD2 LEU A 7 1.735 -9.506 -10.444 1.00 0.00 C ATOM 0 H LEU A 7 1.640 -5.380 -9.616 1.00 0.00 H new ATOM 0 HA LEU A 7 2.375 -7.242 -11.513 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.078 -6.631 -9.913 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.251 -7.774 -11.231 1.00 0.00 H new ATOM 0 HG LEU A 7 1.673 -8.033 -8.902 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.222 -9.906 -8.228 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.661 -8.362 -8.250 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.880 -9.531 -9.574 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.096 -10.296 -9.785 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.067 -9.934 -11.191 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.582 -9.034 -10.943 1.00 0.00 H new ATOM 143 N ARG A 8 0.349 -4.968 -12.702 1.00 0.00 N ATOM 144 CA ARG A 8 -0.241 -4.439 -13.926 1.00 0.00 C ATOM 145 C ARG A 8 0.755 -4.501 -15.080 1.00 0.00 C ATOM 146 O ARG A 8 0.367 -4.602 -16.244 1.00 0.00 O ATOM 147 CB ARG A 8 -0.702 -2.996 -13.712 1.00 0.00 C ATOM 148 CG ARG A 8 -1.870 -2.866 -12.749 1.00 0.00 C ATOM 149 CD ARG A 8 -3.108 -2.321 -13.444 1.00 0.00 C ATOM 150 NE ARG A 8 -3.534 -3.173 -14.551 1.00 0.00 N ATOM 151 CZ ARG A 8 -4.753 -3.139 -15.078 1.00 0.00 C ATOM 152 NH1 ARG A 8 -5.662 -2.300 -14.601 1.00 0.00 N ATOM 153 NH2 ARG A 8 -5.064 -3.946 -16.085 1.00 0.00 N ATOM 0 H ARG A 8 0.258 -4.356 -11.891 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.104 -5.055 -14.180 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.135 -2.408 -13.336 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.985 -2.568 -14.673 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.095 -3.840 -12.314 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.593 -2.206 -11.927 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.920 -2.232 -12.722 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.902 -1.318 -13.817 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.858 -3.830 -14.941 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.426 -1.678 -13.827 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.597 -2.276 -15.008 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.367 -4.593 -16.454 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.000 -3.920 -16.489 1.00 0.00 H new ATOM 167 N VAL A 9 2.041 -4.438 -14.749 1.00 0.00 N ATOM 168 CA VAL A 9 3.093 -4.487 -15.758 1.00 0.00 C ATOM 169 C VAL A 9 3.000 -5.762 -16.588 1.00 0.00 C ATOM 170 O VAL A 9 3.177 -5.737 -17.806 1.00 0.00 O ATOM 171 CB VAL A 9 4.491 -4.407 -15.115 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.574 -4.505 -16.178 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.635 -3.122 -14.313 1.00 0.00 C ATOM 0 H VAL A 9 2.379 -4.353 -13.791 1.00 0.00 H new ATOM 0 HA VAL A 9 2.949 -3.623 -16.407 1.00 0.00 H new ATOM 0 HB VAL A 9 4.607 -5.249 -14.433 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.554 -4.447 -15.705 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.481 -5.454 -16.705 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.464 -3.684 -16.887 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.628 -3.082 -13.866 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.499 -2.265 -14.972 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.881 -3.098 -13.526 1.00 0.00 H new ATOM 183 N LEU A 10 2.720 -6.876 -15.921 1.00 0.00 N ATOM 184 CA LEU A 10 2.602 -8.164 -16.596 1.00 0.00 C ATOM 185 C LEU A 10 1.597 -8.087 -17.742 1.00 0.00 C ATOM 186 O LEU A 10 1.747 -8.763 -18.760 1.00 0.00 O ATOM 187 CB LEU A 10 2.178 -9.247 -15.603 1.00 0.00 C ATOM 188 CG LEU A 10 3.283 -9.801 -14.702 1.00 0.00 C ATOM 189 CD1 LEU A 10 2.689 -10.652 -13.591 1.00 0.00 C ATOM 190 CD2 LEU A 10 4.282 -10.607 -15.519 1.00 0.00 C ATOM 0 H LEU A 10 2.570 -6.914 -14.913 1.00 0.00 H new ATOM 0 HA LEU A 10 3.578 -8.421 -17.008 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.389 -8.842 -14.969 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.744 -10.075 -16.163 1.00 0.00 H new ATOM 0 HG LEU A 10 3.809 -8.962 -14.246 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.490 -11.038 -12.960 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.013 -10.044 -12.989 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.137 -11.485 -14.026 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.061 -10.994 -14.862 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.770 -11.439 -16.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.732 -9.967 -16.278 1.00 0.00 H new ATOM 202 N LYS A 11 0.573 -7.258 -17.569 1.00 0.00 N ATOM 203 CA LYS A 11 -0.456 -7.090 -18.589 1.00 0.00 C ATOM 204 C LYS A 11 -1.015 -8.440 -19.026 1.00 0.00 C ATOM 205 O LYS A 11 -1.256 -8.669 -20.212 1.00 0.00 O ATOM 206 CB LYS A 11 0.114 -6.346 -19.799 1.00 0.00 C ATOM 207 CG LYS A 11 0.512 -4.911 -19.498 1.00 0.00 C ATOM 208 CD LYS A 11 -0.690 -4.071 -19.100 1.00 0.00 C ATOM 209 CE LYS A 11 -1.715 -3.997 -20.220 1.00 0.00 C ATOM 210 NZ LYS A 11 -2.687 -2.888 -20.011 1.00 0.00 N ATOM 0 H LYS A 11 0.433 -6.692 -16.732 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.267 -6.503 -18.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.985 -6.886 -20.170 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.627 -6.349 -20.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.249 -4.898 -18.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.989 -4.473 -20.375 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.153 -4.496 -18.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.362 -3.065 -18.839 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.203 -3.856 -21.172 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.252 -4.943 -20.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.369 -2.871 -20.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.194 -3.035 -19.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.178 -1.982 -19.976 1.00 0.00 H new ATOM 224 N LEU A 12 -1.220 -9.330 -18.062 1.00 0.00 N ATOM 225 CA LEU A 12 -1.753 -10.658 -18.347 1.00 0.00 C ATOM 226 C LEU A 12 -0.964 -11.333 -19.465 1.00 0.00 C ATOM 227 O LEU A 12 -1.129 -12.525 -19.722 1.00 0.00 O ATOM 228 CB LEU A 12 -3.230 -10.564 -18.735 1.00 0.00 C ATOM 229 CG LEU A 12 -4.118 -9.738 -17.803 1.00 0.00 C ATOM 230 CD1 LEU A 12 -4.978 -8.772 -18.602 1.00 0.00 C ATOM 231 CD2 LEU A 12 -4.987 -10.649 -16.949 1.00 0.00 C ATOM 0 H LEU A 12 -1.025 -9.157 -17.076 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.658 -11.262 -17.444 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.295 -10.140 -19.737 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.636 -11.574 -18.790 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.476 -9.157 -17.141 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.603 -8.193 -17.922 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.337 -8.097 -19.169 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.612 -9.332 -19.289 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.612 -10.044 -16.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.621 -11.257 -17.594 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.351 -11.299 -16.348 1.00 0.00 H new TER 243 LEU A 12