USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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+ 149:sc= 0.00606 (180deg=0) USER MOD Single : A 4 MET CE :methyl -142:sc= -0.612 (180deg=-0.841) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.0163 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.559 -1.142 0.478 1.00 0.00 N ATOM 2 CA PHE A 1 2.309 -1.023 -0.767 1.00 0.00 C ATOM 3 C PHE A 1 1.414 -1.301 -1.970 1.00 0.00 C ATOM 4 O PHE A 1 0.604 -2.228 -1.954 1.00 0.00 O ATOM 5 CB PHE A 1 3.496 -1.989 -0.765 1.00 0.00 C ATOM 6 CG PHE A 1 4.491 -1.718 -1.857 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.186 -2.005 -3.178 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.732 -1.177 -1.562 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.099 -1.756 -4.185 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.649 -0.926 -2.565 1.00 0.00 C ATOM 11 CZ PHE A 1 6.333 -1.217 -3.878 1.00 0.00 C ATOM 0 H1 PHE A 1 2.192 -1.470 1.235 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.164 -0.215 0.735 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.785 -1.826 0.353 1.00 0.00 H new ATOM 0 HA PHE A 1 2.681 -0.001 -0.843 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.001 -1.929 0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.125 -3.009 -0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.223 -2.428 -3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.985 -0.949 -0.537 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.848 -1.983 -5.211 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.612 -0.502 -2.322 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.049 -1.023 -4.663 1.00 0.00 H new ATOM 21 N ARG A 2 1.565 -0.490 -3.012 1.00 0.00 N ATOM 22 CA ARG A 2 0.770 -0.647 -4.224 1.00 0.00 C ATOM 23 C ARG A 2 1.322 -1.770 -5.096 1.00 0.00 C ATOM 24 O ARG A 2 1.862 -1.523 -6.175 1.00 0.00 O ATOM 25 CB ARG A 2 0.744 0.662 -5.016 1.00 0.00 C ATOM 26 CG ARG A 2 2.122 1.262 -5.245 1.00 0.00 C ATOM 27 CD ARG A 2 2.066 2.428 -6.220 1.00 0.00 C ATOM 28 NE ARG A 2 2.563 2.060 -7.543 1.00 0.00 N ATOM 29 CZ ARG A 2 3.852 2.021 -7.859 1.00 0.00 C ATOM 30 NH1 ARG A 2 4.770 2.326 -6.953 1.00 0.00 N ATOM 31 NH2 ARG A 2 4.225 1.676 -9.085 1.00 0.00 N ATOM 0 H ARG A 2 2.231 0.282 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.247 -0.906 -3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.270 0.484 -5.981 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.125 1.386 -4.485 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.535 1.600 -4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.794 0.496 -5.631 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.038 2.781 -6.304 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.656 3.256 -5.829 1.00 0.00 H new ATOM 0 HE ARG A 2 1.883 1.820 -8.264 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.487 2.592 -6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.759 2.295 -7.199 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.521 1.441 -9.785 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.215 1.646 -9.327 1.00 0.00 H new ATOM 45 N ILE A 3 1.184 -3.003 -4.621 1.00 0.00 N ATOM 46 CA ILE A 3 1.669 -4.164 -5.357 1.00 0.00 C ATOM 47 C ILE A 3 0.877 -4.369 -6.644 1.00 0.00 C ATOM 48 O ILE A 3 1.452 -4.534 -7.719 1.00 0.00 O ATOM 49 CB ILE A 3 1.586 -5.445 -4.507 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.293 -5.239 -3.165 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.196 -6.620 -5.257 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.342 -5.025 -2.008 1.00 0.00 C ATOM 0 H ILE A 3 0.740 -3.224 -3.730 1.00 0.00 H new ATOM 0 HA ILE A 3 2.713 -3.968 -5.602 1.00 0.00 H new ATOM 0 HB ILE A 3 0.537 -5.668 -4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.918 -6.107 -2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.958 -4.379 -3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.129 -7.518 -4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.654 -6.777 -6.189 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.242 -6.408 -5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.912 -4.886 -1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.734 -4.140 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.693 -5.895 -1.904 1.00 0.00 H new ATOM 64 N MET A 4 -0.447 -4.357 -6.525 1.00 0.00 N ATOM 65 CA MET A 4 -1.319 -4.538 -7.680 1.00 0.00 C ATOM 66 C MET A 4 -0.929 -3.591 -8.810 1.00 0.00 C ATOM 67 O MET A 4 -1.010 -3.946 -9.986 1.00 0.00 O ATOM 68 CB MET A 4 -2.779 -4.307 -7.285 1.00 0.00 C ATOM 69 CG MET A 4 -3.209 -5.095 -6.059 1.00 0.00 C ATOM 70 SD MET A 4 -4.617 -6.173 -6.385 1.00 0.00 S ATOM 71 CE MET A 4 -3.928 -7.263 -7.628 1.00 0.00 C ATOM 0 H MET A 4 -0.939 -4.224 -5.641 1.00 0.00 H new ATOM 0 HA MET A 4 -1.204 -5.563 -8.033 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.932 -3.244 -7.096 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.421 -4.577 -8.124 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.371 -5.695 -5.705 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.465 -4.402 -5.258 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.688 -7.489 -8.376 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.079 -6.776 -8.109 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.597 -8.188 -7.157 1.00 0.00 H new ATOM 81 N ARG A 5 -0.507 -2.384 -8.446 1.00 0.00 N ATOM 82 CA ARG A 5 -0.107 -1.386 -9.429 1.00 0.00 C ATOM 83 C ARG A 5 1.036 -1.904 -10.297 1.00 0.00 C ATOM 84 O ARG A 5 1.140 -1.560 -11.474 1.00 0.00 O ATOM 85 CB ARG A 5 0.316 -0.092 -8.731 1.00 0.00 C ATOM 86 CG ARG A 5 -0.812 0.916 -8.582 1.00 0.00 C ATOM 87 CD ARG A 5 -1.804 0.488 -7.512 1.00 0.00 C ATOM 88 NE ARG A 5 -3.187 0.660 -7.948 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.817 1.829 -7.952 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.190 2.925 -7.545 1.00 0.00 N ATOM 91 NH2 ARG A 5 -5.076 1.905 -8.363 1.00 0.00 N ATOM 0 H ARG A 5 -0.434 -2.074 -7.477 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.964 -1.182 -10.071 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.709 -0.334 -7.743 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.129 0.366 -9.294 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.398 1.892 -8.327 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.329 1.029 -9.535 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.632 -0.557 -7.256 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.634 1.070 -6.606 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.697 -0.163 -8.267 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.222 2.871 -7.228 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.676 3.822 -7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.562 1.065 -8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.558 2.804 -8.365 1.00 0.00 H new ATOM 105 N ILE A 6 1.891 -2.733 -9.707 1.00 0.00 N ATOM 106 CA ILE A 6 3.025 -3.300 -10.426 1.00 0.00 C ATOM 107 C ILE A 6 2.618 -4.549 -11.199 1.00 0.00 C ATOM 108 O ILE A 6 3.119 -4.806 -12.294 1.00 0.00 O ATOM 109 CB ILE A 6 4.178 -3.655 -9.468 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.455 -2.491 -8.514 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.430 -4.011 -10.256 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.615 -2.742 -7.576 1.00 0.00 C ATOM 0 H ILE A 6 1.820 -3.027 -8.733 1.00 0.00 H new ATOM 0 HA ILE A 6 3.367 -2.538 -11.127 1.00 0.00 H new ATOM 0 HB ILE A 6 3.885 -4.522 -8.876 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.658 -1.593 -9.098 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.559 -2.293 -7.926 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.236 -4.259 -9.566 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.225 -4.868 -10.898 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.727 -3.161 -10.870 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.754 -1.876 -6.929 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.406 -3.621 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.522 -2.911 -8.156 1.00 0.00 H new ATOM 124 N LEU A 7 1.704 -5.323 -10.623 1.00 0.00 N ATOM 125 CA LEU A 7 1.227 -6.546 -11.259 1.00 0.00 C ATOM 126 C LEU A 7 0.594 -6.244 -12.614 1.00 0.00 C ATOM 127 O LEU A 7 0.853 -6.935 -13.599 1.00 0.00 O ATOM 128 CB LEU A 7 0.213 -7.251 -10.356 1.00 0.00 C ATOM 129 CG LEU A 7 0.634 -7.445 -8.898 1.00 0.00 C ATOM 130 CD1 LEU A 7 -0.244 -8.488 -8.224 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.100 -7.844 -8.815 1.00 0.00 C ATOM 0 H LEU A 7 1.279 -5.125 -9.717 1.00 0.00 H new ATOM 0 HA LEU A 7 2.083 -7.202 -11.417 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.716 -6.681 -10.372 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.006 -8.230 -10.784 1.00 0.00 H new ATOM 0 HG LEU A 7 0.506 -6.498 -8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.070 -8.613 -7.188 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.284 -8.161 -8.252 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.148 -9.438 -8.749 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.382 -7.978 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.254 -8.778 -9.355 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.716 -7.062 -9.260 1.00 0.00 H new ATOM 143 N ARG A 8 -0.235 -5.206 -12.656 1.00 0.00 N ATOM 144 CA ARG A 8 -0.904 -4.812 -13.890 1.00 0.00 C ATOM 145 C ARG A 8 0.110 -4.567 -15.003 1.00 0.00 C ATOM 146 O ARG A 8 -0.209 -4.692 -16.186 1.00 0.00 O ATOM 147 CB ARG A 8 -1.742 -3.553 -13.661 1.00 0.00 C ATOM 148 CG ARG A 8 -0.917 -2.279 -13.582 1.00 0.00 C ATOM 149 CD ARG A 8 -1.515 -1.288 -12.596 1.00 0.00 C ATOM 150 NE ARG A 8 -2.649 -0.566 -13.165 1.00 0.00 N ATOM 151 CZ ARG A 8 -2.523 0.491 -13.960 1.00 0.00 C ATOM 152 NH1 ARG A 8 -1.319 0.946 -14.278 1.00 0.00 N ATOM 153 NH2 ARG A 8 -3.603 1.095 -14.439 1.00 0.00 N ATOM 0 H ARG A 8 -0.459 -4.623 -11.850 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.561 -5.627 -14.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.467 -3.457 -14.469 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.309 -3.667 -12.737 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.102 -2.522 -13.282 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.858 -1.821 -14.569 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.836 -1.818 -11.699 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.749 -0.576 -12.289 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.589 -0.891 -12.940 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.486 0.484 -13.912 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.225 1.758 -14.889 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.531 0.748 -14.197 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.505 1.906 -15.049 1.00 0.00 H new ATOM 167 N VAL A 9 1.332 -4.216 -14.616 1.00 0.00 N ATOM 168 CA VAL A 9 2.393 -3.954 -15.581 1.00 0.00 C ATOM 169 C VAL A 9 2.641 -5.167 -16.470 1.00 0.00 C ATOM 170 O VAL A 9 3.006 -5.031 -17.638 1.00 0.00 O ATOM 171 CB VAL A 9 3.709 -3.569 -14.878 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.775 -3.206 -15.901 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.477 -2.421 -13.907 1.00 0.00 C ATOM 0 H VAL A 9 1.612 -4.107 -13.641 1.00 0.00 H new ATOM 0 HA VAL A 9 2.060 -3.118 -16.197 1.00 0.00 H new ATOM 0 HB VAL A 9 4.063 -4.429 -14.310 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.697 -2.937 -15.386 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.959 -4.060 -16.553 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.433 -2.361 -16.498 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.417 -2.162 -13.419 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.099 -1.555 -14.451 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.748 -2.723 -13.154 1.00 0.00 H new ATOM 183 N LEU A 10 2.440 -6.355 -15.909 1.00 0.00 N ATOM 184 CA LEU A 10 2.640 -7.595 -16.651 1.00 0.00 C ATOM 185 C LEU A 10 1.312 -8.304 -16.896 1.00 0.00 C ATOM 186 O LEU A 10 1.232 -9.531 -16.841 1.00 0.00 O ATOM 187 CB LEU A 10 3.592 -8.519 -15.889 1.00 0.00 C ATOM 188 CG LEU A 10 4.938 -7.914 -15.489 1.00 0.00 C ATOM 189 CD1 LEU A 10 5.390 -8.459 -14.143 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.986 -8.190 -16.557 1.00 0.00 C ATOM 0 H LEU A 10 2.139 -6.485 -14.943 1.00 0.00 H new ATOM 0 HA LEU A 10 3.080 -7.345 -17.616 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.088 -8.862 -14.986 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.780 -9.400 -16.503 1.00 0.00 H new ATOM 0 HG LEU A 10 4.816 -6.835 -15.398 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.350 -8.017 -13.875 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.650 -8.209 -13.382 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.494 -9.542 -14.206 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.937 -7.752 -16.255 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.105 -9.266 -16.680 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.667 -7.750 -17.502 1.00 0.00 H new ATOM 202 N LYS A 11 0.272 -7.523 -17.168 1.00 0.00 N ATOM 203 CA LYS A 11 -1.052 -8.075 -17.426 1.00 0.00 C ATOM 204 C LYS A 11 -0.985 -9.191 -18.464 1.00 0.00 C ATOM 205 O LYS A 11 -1.760 -10.147 -18.414 1.00 0.00 O ATOM 206 CB LYS A 11 -2.002 -6.975 -17.906 1.00 0.00 C ATOM 207 CG LYS A 11 -2.810 -6.339 -16.788 1.00 0.00 C ATOM 208 CD LYS A 11 -3.689 -7.361 -16.085 1.00 0.00 C ATOM 209 CE LYS A 11 -5.132 -6.889 -15.998 1.00 0.00 C ATOM 210 NZ LYS A 11 -5.761 -6.777 -17.343 1.00 0.00 N ATOM 0 H LYS A 11 0.321 -6.505 -17.215 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.431 -8.493 -16.493 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.423 -6.201 -18.410 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.686 -7.394 -18.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.135 -5.880 -16.066 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.432 -5.542 -17.195 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.647 -8.309 -16.621 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.304 -7.545 -15.082 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.705 -7.585 -15.386 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.168 -5.921 -15.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.796 -6.823 -17.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.493 -5.871 -17.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.434 -7.559 -17.945 1.00 0.00 H new ATOM 224 N LEU A 12 -0.052 -9.065 -19.401 1.00 0.00 N ATOM 225 CA LEU A 12 0.118 -10.064 -20.451 1.00 0.00 C ATOM 226 C LEU A 12 0.304 -11.455 -19.853 1.00 0.00 C ATOM 227 O LEU A 12 1.255 -11.701 -19.111 1.00 0.00 O ATOM 228 CB LEU A 12 1.319 -9.710 -21.330 1.00 0.00 C ATOM 229 CG LEU A 12 1.053 -8.710 -22.456 1.00 0.00 C ATOM 230 CD1 LEU A 12 2.363 -8.218 -23.052 1.00 0.00 C ATOM 231 CD2 LEU A 12 0.179 -9.339 -23.532 1.00 0.00 C ATOM 0 H LEU A 12 0.598 -8.281 -19.455 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.784 -10.069 -21.063 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.105 -9.308 -20.692 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.705 -10.629 -21.771 1.00 0.00 H new ATOM 0 HG LEU A 12 0.522 -7.854 -22.039 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.155 -7.507 -23.852 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.954 -7.730 -22.277 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.920 -9.064 -23.455 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.000 -8.613 -24.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.683 -10.212 -23.946 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.773 -9.643 -23.096 1.00 0.00 H new TER 243 LEU A 12