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+ -112:sc= 0.00595 (180deg=0) USER MOD Single : A 4 MET CE :methyl 169:sc= -0.0176 (180deg=-0.0699) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.751 0.355 -0.102 1.00 0.00 N ATOM 2 CA PHE A 1 2.436 0.223 -1.383 1.00 0.00 C ATOM 3 C PHE A 1 1.487 -0.304 -2.455 1.00 0.00 C ATOM 4 O PHE A 1 0.638 -1.154 -2.185 1.00 0.00 O ATOM 5 CB PHE A 1 3.640 -0.711 -1.247 1.00 0.00 C ATOM 6 CG PHE A 1 4.661 -0.534 -2.334 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.418 -1.002 -3.615 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.865 0.101 -2.074 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.356 -0.840 -4.617 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.807 0.267 -3.072 1.00 0.00 C ATOM 11 CZ PHE A 1 6.552 -0.206 -4.345 1.00 0.00 C ATOM 0 H1 PHE A 1 1.665 1.362 0.143 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.803 -0.067 -0.170 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.296 -0.136 0.635 1.00 0.00 H new ATOM 0 HA PHE A 1 2.784 1.211 -1.685 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.116 -0.540 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.291 -1.744 -1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.485 -1.499 -3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.070 0.471 -1.080 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.154 -1.209 -5.612 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.741 0.766 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.287 -0.080 -5.126 1.00 0.00 H new ATOM 21 N ARG A 2 1.637 0.207 -3.673 1.00 0.00 N ATOM 22 CA ARG A 2 0.793 -0.210 -4.786 1.00 0.00 C ATOM 23 C ARG A 2 1.380 -1.433 -5.485 1.00 0.00 C ATOM 24 O ARG A 2 1.745 -1.374 -6.660 1.00 0.00 O ATOM 25 CB ARG A 2 0.632 0.934 -5.788 1.00 0.00 C ATOM 26 CG ARG A 2 1.951 1.538 -6.240 1.00 0.00 C ATOM 27 CD ARG A 2 1.749 2.532 -7.374 1.00 0.00 C ATOM 28 NE ARG A 2 1.599 1.866 -8.665 1.00 0.00 N ATOM 29 CZ ARG A 2 2.624 1.430 -9.390 1.00 0.00 C ATOM 30 NH1 ARG A 2 3.865 1.588 -8.952 1.00 0.00 N ATOM 31 NH2 ARG A 2 2.407 0.834 -10.555 1.00 0.00 N ATOM 0 H ARG A 2 2.335 0.910 -3.914 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.186 -0.475 -4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.092 0.568 -6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.019 1.716 -5.339 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.431 2.037 -5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.623 0.744 -6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.865 3.136 -7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.599 3.214 -7.414 1.00 0.00 H new ATOM 0 HE ARG A 2 0.657 1.728 -9.030 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.035 2.045 -8.056 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.650 1.252 -9.511 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.453 0.710 -10.895 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.194 0.500 -11.111 1.00 0.00 H new ATOM 45 N ILE A 3 1.470 -2.540 -4.754 1.00 0.00 N ATOM 46 CA ILE A 3 2.012 -3.776 -5.304 1.00 0.00 C ATOM 47 C ILE A 3 1.132 -4.309 -6.429 1.00 0.00 C ATOM 48 O ILE A 3 1.609 -4.573 -7.532 1.00 0.00 O ATOM 49 CB ILE A 3 2.153 -4.860 -4.220 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.983 -4.334 -3.047 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.786 -6.114 -4.804 1.00 0.00 C ATOM 52 CD1 ILE A 3 2.164 -4.041 -1.810 1.00 0.00 C ATOM 0 H ILE A 3 1.175 -2.605 -3.780 1.00 0.00 H new ATOM 0 HA ILE A 3 3.000 -3.539 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 3 1.160 -5.116 -3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.751 -5.066 -2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.498 -3.424 -3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.879 -6.871 -4.025 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.159 -6.497 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.774 -5.874 -5.196 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.818 -3.672 -1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.413 -3.286 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.670 -4.954 -1.476 1.00 0.00 H new ATOM 64 N MET A 4 -0.157 -4.464 -6.143 1.00 0.00 N ATOM 65 CA MET A 4 -1.105 -4.964 -7.132 1.00 0.00 C ATOM 66 C MET A 4 -0.996 -4.177 -8.435 1.00 0.00 C ATOM 67 O MET A 4 -1.118 -4.741 -9.522 1.00 0.00 O ATOM 68 CB MET A 4 -2.533 -4.879 -6.590 1.00 0.00 C ATOM 69 CG MET A 4 -2.690 -5.467 -5.197 1.00 0.00 C ATOM 70 SD MET A 4 -3.992 -6.711 -5.111 1.00 0.00 S ATOM 71 CE MET A 4 -3.280 -8.016 -6.111 1.00 0.00 C ATOM 0 H MET A 4 -0.569 -4.251 -5.235 1.00 0.00 H new ATOM 0 HA MET A 4 -0.863 -6.007 -7.336 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.844 -3.835 -6.572 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.204 -5.400 -7.273 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.745 -5.913 -4.887 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.911 -4.666 -4.492 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.870 -8.925 -5.997 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.279 -7.713 -7.158 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.257 -8.205 -5.787 1.00 0.00 H new ATOM 81 N ARG A 5 -0.765 -2.874 -8.316 1.00 0.00 N ATOM 82 CA ARG A 5 -0.641 -2.011 -9.485 1.00 0.00 C ATOM 83 C ARG A 5 0.498 -2.477 -10.387 1.00 0.00 C ATOM 84 O ARG A 5 0.437 -2.328 -11.607 1.00 0.00 O ATOM 85 CB ARG A 5 -0.405 -0.563 -9.053 1.00 0.00 C ATOM 86 CG ARG A 5 -1.648 0.120 -8.506 1.00 0.00 C ATOM 87 CD ARG A 5 -2.596 0.529 -9.623 1.00 0.00 C ATOM 88 NE ARG A 5 -2.504 1.955 -9.925 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.098 2.525 -10.967 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.825 1.795 -11.802 1.00 0.00 N ATOM 91 NH2 ARG A 5 -2.967 3.829 -11.176 1.00 0.00 N ATOM 0 H ARG A 5 -0.660 -2.393 -7.423 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.573 -2.068 -10.048 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.375 -0.542 -8.292 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.034 0.006 -9.906 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.162 -0.553 -7.819 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.358 1.000 -7.933 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.369 -0.047 -10.520 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.619 0.284 -9.338 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.953 2.545 -9.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.929 0.793 -11.645 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.280 2.236 -12.601 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.410 4.395 -10.536 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.424 4.266 -11.977 1.00 0.00 H new ATOM 105 N ILE A 6 1.536 -3.039 -9.777 1.00 0.00 N ATOM 106 CA ILE A 6 2.689 -3.526 -10.524 1.00 0.00 C ATOM 107 C ILE A 6 2.438 -4.928 -11.068 1.00 0.00 C ATOM 108 O ILE A 6 2.872 -5.265 -12.171 1.00 0.00 O ATOM 109 CB ILE A 6 3.958 -3.545 -9.652 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.109 -2.219 -8.904 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.185 -3.819 -10.509 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.346 -2.154 -8.034 1.00 0.00 C ATOM 0 H ILE A 6 1.602 -3.168 -8.767 1.00 0.00 H new ATOM 0 HA ILE A 6 2.840 -2.838 -11.355 1.00 0.00 H new ATOM 0 HB ILE A 6 3.865 -4.346 -8.918 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.140 -1.404 -9.628 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.228 -2.059 -8.282 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.074 -3.829 -9.879 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.077 -4.786 -11.000 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.284 -3.038 -11.263 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.389 -1.186 -7.534 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.308 -2.947 -7.287 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.234 -2.282 -8.654 1.00 0.00 H new ATOM 124 N LEU A 7 1.734 -5.742 -10.290 1.00 0.00 N ATOM 125 CA LEU A 7 1.423 -7.109 -10.694 1.00 0.00 C ATOM 126 C LEU A 7 0.647 -7.125 -12.007 1.00 0.00 C ATOM 127 O LEU A 7 0.965 -7.890 -12.918 1.00 0.00 O ATOM 128 CB LEU A 7 0.615 -7.813 -9.603 1.00 0.00 C ATOM 129 CG LEU A 7 1.173 -7.711 -8.183 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.544 -8.765 -7.285 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.688 -7.852 -8.194 1.00 0.00 C ATOM 0 H LEU A 7 1.367 -5.479 -9.375 1.00 0.00 H new ATOM 0 HA LEU A 7 2.363 -7.641 -10.842 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.395 -7.403 -9.605 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.532 -8.868 -9.864 1.00 0.00 H new ATOM 0 HG LEU A 7 0.923 -6.728 -7.785 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.953 -8.677 -6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.535 -8.618 -7.252 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.763 -9.757 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.068 -7.777 -7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.960 -8.821 -8.612 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.123 -7.059 -8.803 1.00 0.00 H new ATOM 143 N ARG A 8 -0.370 -6.274 -12.098 1.00 0.00 N ATOM 144 CA ARG A 8 -1.190 -6.190 -13.301 1.00 0.00 C ATOM 145 C ARG A 8 -0.324 -5.952 -14.534 1.00 0.00 C ATOM 146 O ARG A 8 -0.693 -6.327 -15.647 1.00 0.00 O ATOM 147 CB ARG A 8 -2.221 -5.069 -13.163 1.00 0.00 C ATOM 148 CG ARG A 8 -1.638 -3.679 -13.359 1.00 0.00 C ATOM 149 CD ARG A 8 -2.312 -2.659 -12.454 1.00 0.00 C ATOM 150 NE ARG A 8 -3.602 -2.225 -12.983 1.00 0.00 N ATOM 151 CZ ARG A 8 -3.736 -1.296 -13.923 1.00 0.00 C ATOM 152 NH1 ARG A 8 -2.664 -0.707 -14.435 1.00 0.00 N ATOM 153 NH2 ARG A 8 -4.944 -0.955 -14.354 1.00 0.00 N ATOM 0 H ARG A 8 -0.646 -5.633 -11.354 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.711 -7.140 -13.423 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.016 -5.226 -13.892 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.678 -5.126 -12.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.568 -3.700 -13.152 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.756 -3.377 -14.400 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.453 -3.091 -11.463 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.660 -1.794 -12.334 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.446 -2.659 -12.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.734 -0.967 -14.107 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.770 0.006 -15.157 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.771 -1.406 -13.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.045 -0.241 -15.076 1.00 0.00 H new ATOM 167 N VAL A 9 0.829 -5.323 -14.329 1.00 0.00 N ATOM 168 CA VAL A 9 1.748 -5.034 -15.423 1.00 0.00 C ATOM 169 C VAL A 9 2.202 -6.316 -16.113 1.00 0.00 C ATOM 170 O VAL A 9 2.409 -6.341 -17.327 1.00 0.00 O ATOM 171 CB VAL A 9 2.987 -4.265 -14.928 1.00 0.00 C ATOM 172 CG1 VAL A 9 3.857 -3.840 -16.101 1.00 0.00 C ATOM 173 CG2 VAL A 9 2.569 -3.059 -14.099 1.00 0.00 C ATOM 0 H VAL A 9 1.149 -5.004 -13.415 1.00 0.00 H new ATOM 0 HA VAL A 9 1.205 -4.413 -16.136 1.00 0.00 H new ATOM 0 HB VAL A 9 3.575 -4.928 -14.293 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.727 -3.298 -15.731 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.185 -4.723 -16.649 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.283 -3.194 -16.765 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.457 -2.527 -13.757 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.959 -2.392 -14.708 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.992 -3.393 -13.237 1.00 0.00 H new ATOM 183 N LEU A 10 2.354 -7.379 -15.331 1.00 0.00 N ATOM 184 CA LEU A 10 2.783 -8.667 -15.866 1.00 0.00 C ATOM 185 C LEU A 10 1.914 -9.082 -17.049 1.00 0.00 C ATOM 186 O LEU A 10 2.387 -9.727 -17.985 1.00 0.00 O ATOM 187 CB LEU A 10 2.727 -9.739 -14.776 1.00 0.00 C ATOM 188 CG LEU A 10 3.560 -9.466 -13.523 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.487 -10.645 -12.566 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.005 -9.169 -13.897 1.00 0.00 C ATOM 0 H LEU A 10 2.187 -7.375 -14.325 1.00 0.00 H new ATOM 0 HA LEU A 10 3.811 -8.564 -16.213 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.687 -9.869 -14.476 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.055 -10.685 -15.207 1.00 0.00 H new ATOM 0 HG LEU A 10 3.149 -8.591 -13.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.086 -10.432 -11.680 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.451 -10.811 -12.272 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.872 -11.538 -13.059 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.583 -8.977 -12.993 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.428 -10.025 -14.423 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.041 -8.292 -14.543 1.00 0.00 H new ATOM 202 N LYS A 11 0.640 -8.707 -17.001 1.00 0.00 N ATOM 203 CA LYS A 11 -0.296 -9.036 -18.069 1.00 0.00 C ATOM 204 C LYS A 11 -0.494 -7.848 -19.005 1.00 0.00 C ATOM 205 O LYS A 11 -1.600 -7.321 -19.130 1.00 0.00 O ATOM 206 CB LYS A 11 -1.642 -9.465 -17.481 1.00 0.00 C ATOM 207 CG LYS A 11 -1.687 -10.926 -17.068 1.00 0.00 C ATOM 208 CD LYS A 11 -0.732 -11.212 -15.921 1.00 0.00 C ATOM 209 CE LYS A 11 -0.935 -12.612 -15.362 1.00 0.00 C ATOM 210 NZ LYS A 11 -0.434 -13.659 -16.295 1.00 0.00 N ATOM 0 H LYS A 11 0.232 -8.174 -16.233 1.00 0.00 H new ATOM 0 HA LYS A 11 0.123 -9.862 -18.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.865 -8.844 -16.613 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.426 -9.279 -18.216 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.702 -11.190 -16.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.431 -11.554 -17.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.296 -11.103 -16.266 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.882 -10.478 -15.129 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.419 -12.700 -14.406 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.995 -12.776 -15.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.590 -14.599 -15.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.944 -13.592 -17.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.583 -13.519 -16.461 1.00 0.00 H new ATOM 224 N LEU A 12 0.584 -7.432 -19.660 1.00 0.00 N ATOM 225 CA LEU A 12 0.528 -6.306 -20.587 1.00 0.00 C ATOM 226 C LEU A 12 -0.521 -6.542 -21.668 1.00 0.00 C ATOM 227 O LEU A 12 -1.049 -5.596 -22.253 1.00 0.00 O ATOM 228 CB LEU A 12 1.898 -6.081 -21.230 1.00 0.00 C ATOM 229 CG LEU A 12 2.929 -5.345 -20.374 1.00 0.00 C ATOM 230 CD1 LEU A 12 4.156 -6.215 -20.150 1.00 0.00 C ATOM 231 CD2 LEU A 12 3.319 -4.027 -21.026 1.00 0.00 C ATOM 0 H LEU A 12 1.507 -7.857 -19.567 1.00 0.00 H new ATOM 0 HA LEU A 12 0.247 -5.417 -20.023 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.311 -7.051 -21.506 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.756 -5.520 -22.154 1.00 0.00 H new ATOM 0 HG LEU A 12 2.481 -5.129 -19.404 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.879 -5.674 -19.539 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.863 -7.132 -19.639 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.607 -6.463 -21.111 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.054 -3.516 -20.403 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.748 -4.220 -22.009 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.435 -3.399 -21.134 1.00 0.00 H new TER 243 LEU A 12