USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 155:sc= -0.0313 (180deg=-0.446) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.238 0.647 -0.355 1.00 0.00 N ATOM 2 CA PHE A 1 1.967 0.252 -1.555 1.00 0.00 C ATOM 3 C PHE A 1 1.027 -0.376 -2.580 1.00 0.00 C ATOM 4 O PHE A 1 0.248 -1.272 -2.256 1.00 0.00 O ATOM 5 CB PHE A 1 3.083 -0.732 -1.199 1.00 0.00 C ATOM 6 CG PHE A 1 4.202 -0.758 -2.201 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.033 -1.371 -3.432 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.422 -0.169 -1.911 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.061 -1.396 -4.356 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.453 -0.190 -2.831 1.00 0.00 C ATOM 11 CZ PHE A 1 6.273 -0.806 -4.055 1.00 0.00 C ATOM 0 H1 PHE A 1 1.898 1.072 0.328 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.506 1.341 -0.606 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.790 -0.190 0.070 1.00 0.00 H new ATOM 0 HA PHE A 1 2.408 1.147 -1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.488 -0.472 -0.221 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.660 -1.733 -1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.088 -1.834 -3.672 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.569 0.312 -0.955 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.917 -1.876 -5.312 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.399 0.275 -2.594 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.078 -0.826 -4.774 1.00 0.00 H new ATOM 21 N ARG A 2 1.106 0.103 -3.817 1.00 0.00 N ATOM 22 CA ARG A 2 0.262 -0.410 -4.890 1.00 0.00 C ATOM 23 C ARG A 2 0.901 -1.628 -5.551 1.00 0.00 C ATOM 24 O ARG A 2 1.219 -1.605 -6.740 1.00 0.00 O ATOM 25 CB ARG A 2 0.012 0.679 -5.935 1.00 0.00 C ATOM 26 CG ARG A 2 -0.003 2.085 -5.359 1.00 0.00 C ATOM 27 CD ARG A 2 -0.380 3.115 -6.412 1.00 0.00 C ATOM 28 NE ARG A 2 -1.789 3.025 -6.787 1.00 0.00 N ATOM 29 CZ ARG A 2 -2.451 4.001 -7.398 1.00 0.00 C ATOM 30 NH1 ARG A 2 -1.835 5.135 -7.701 1.00 0.00 N ATOM 31 NH2 ARG A 2 -3.732 3.844 -7.706 1.00 0.00 N ATOM 0 H ARG A 2 1.745 0.845 -4.101 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.691 -0.713 -4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.784 0.618 -6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.942 0.487 -6.426 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.711 2.133 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.980 2.323 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.169 4.115 -6.033 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.240 2.972 -7.297 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.292 2.165 -6.568 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.851 5.259 -7.465 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.345 5.883 -8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.209 2.973 -7.474 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.239 4.594 -8.175 1.00 0.00 H new ATOM 45 N ILE A 3 1.088 -2.687 -4.771 1.00 0.00 N ATOM 46 CA ILE A 3 1.689 -3.914 -5.281 1.00 0.00 C ATOM 47 C ILE A 3 0.999 -4.373 -6.562 1.00 0.00 C ATOM 48 O ILE A 3 1.656 -4.679 -7.556 1.00 0.00 O ATOM 49 CB ILE A 3 1.622 -5.048 -4.241 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.210 -4.581 -2.907 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.361 -6.277 -4.750 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.161 -4.210 -1.882 1.00 0.00 C ATOM 0 H ILE A 3 0.832 -2.721 -3.784 1.00 0.00 H new ATOM 0 HA ILE A 3 2.734 -3.689 -5.494 1.00 0.00 H new ATOM 0 HB ILE A 3 0.577 -5.315 -4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.840 -5.372 -2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.854 -3.720 -3.084 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.305 -7.070 -4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.903 -6.619 -5.678 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.405 -6.024 -4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.649 -3.889 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.545 -3.398 -2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.532 -5.076 -1.676 1.00 0.00 H new ATOM 64 N MET A 4 -0.328 -4.416 -6.529 1.00 0.00 N ATOM 65 CA MET A 4 -1.107 -4.835 -7.689 1.00 0.00 C ATOM 66 C MET A 4 -0.718 -4.030 -8.925 1.00 0.00 C ATOM 67 O MET A 4 -0.681 -4.559 -10.036 1.00 0.00 O ATOM 68 CB MET A 4 -2.603 -4.673 -7.411 1.00 0.00 C ATOM 69 CG MET A 4 -3.059 -5.351 -6.129 1.00 0.00 C ATOM 70 SD MET A 4 -4.274 -6.651 -6.425 1.00 0.00 S ATOM 71 CE MET A 4 -3.354 -7.731 -7.518 1.00 0.00 C ATOM 0 H MET A 4 -0.887 -4.166 -5.713 1.00 0.00 H new ATOM 0 HA MET A 4 -0.892 -5.886 -7.879 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.841 -3.611 -7.355 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.167 -5.082 -8.249 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.194 -5.776 -5.620 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.487 -4.604 -5.460 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.747 -8.745 -7.443 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.452 -7.379 -8.545 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.302 -7.728 -7.232 1.00 0.00 H new ATOM 81 N ARG A 5 -0.428 -2.748 -8.724 1.00 0.00 N ATOM 82 CA ARG A 5 -0.043 -1.870 -9.822 1.00 0.00 C ATOM 83 C ARG A 5 1.168 -2.427 -10.564 1.00 0.00 C ATOM 84 O ARG A 5 1.314 -2.229 -11.771 1.00 0.00 O ATOM 85 CB ARG A 5 0.268 -0.468 -9.297 1.00 0.00 C ATOM 86 CG ARG A 5 -0.506 0.633 -10.005 1.00 0.00 C ATOM 87 CD ARG A 5 -0.044 0.801 -11.444 1.00 0.00 C ATOM 88 NE ARG A 5 -1.161 1.051 -12.351 1.00 0.00 N ATOM 89 CZ ARG A 5 -1.025 1.615 -13.546 1.00 0.00 C ATOM 90 NH1 ARG A 5 0.173 1.984 -13.976 1.00 0.00 N ATOM 91 NH2 ARG A 5 -2.090 1.809 -14.314 1.00 0.00 N ATOM 0 H ARG A 5 -0.453 -2.295 -7.811 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.880 -1.812 -10.518 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.044 -0.430 -8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.336 -0.277 -9.405 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.571 0.400 -9.988 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.377 1.573 -9.468 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.664 1.628 -11.503 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.487 -0.096 -11.761 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.097 0.778 -12.051 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.994 1.835 -13.389 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.274 2.417 -14.894 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.013 1.525 -13.987 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.985 2.242 -15.231 1.00 0.00 H new ATOM 105 N ILE A 6 2.033 -3.124 -9.835 1.00 0.00 N ATOM 106 CA ILE A 6 3.230 -3.710 -10.425 1.00 0.00 C ATOM 107 C ILE A 6 2.937 -5.085 -11.015 1.00 0.00 C ATOM 108 O ILE A 6 3.322 -5.382 -12.147 1.00 0.00 O ATOM 109 CB ILE A 6 4.362 -3.840 -9.389 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.567 -2.512 -8.656 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.651 -4.282 -10.065 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.724 -2.533 -7.681 1.00 0.00 C ATOM 0 H ILE A 6 1.927 -3.297 -8.835 1.00 0.00 H new ATOM 0 HA ILE A 6 3.551 -3.037 -11.220 1.00 0.00 H new ATOM 0 HB ILE A 6 4.080 -4.598 -8.658 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.735 -1.723 -9.390 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.654 -2.258 -8.118 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.441 -4.369 -9.320 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.497 -5.248 -10.545 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.939 -3.546 -10.815 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.811 -1.560 -7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.549 -3.299 -6.925 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.647 -2.756 -8.216 1.00 0.00 H new ATOM 124 N LEU A 7 2.250 -5.920 -10.243 1.00 0.00 N ATOM 125 CA LEU A 7 1.902 -7.264 -10.690 1.00 0.00 C ATOM 126 C LEU A 7 1.074 -7.215 -11.970 1.00 0.00 C ATOM 127 O LEU A 7 1.304 -7.988 -12.900 1.00 0.00 O ATOM 128 CB LEU A 7 1.128 -8.002 -9.596 1.00 0.00 C ATOM 129 CG LEU A 7 1.719 -7.927 -8.188 1.00 0.00 C ATOM 130 CD1 LEU A 7 1.091 -8.979 -7.288 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.231 -8.097 -8.235 1.00 0.00 C ATOM 0 H LEU A 7 1.923 -5.690 -9.305 1.00 0.00 H new ATOM 0 HA LEU A 7 2.827 -7.802 -10.898 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.114 -7.603 -9.564 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.049 -9.051 -9.880 1.00 0.00 H new ATOM 0 HG LEU A 7 1.496 -6.944 -7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.524 -8.910 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.015 -8.812 -7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.282 -9.970 -7.699 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.635 -8.041 -7.224 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.475 -9.066 -8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.667 -7.306 -8.845 1.00 0.00 H new ATOM 143 N ARG A 8 0.110 -6.300 -12.010 1.00 0.00 N ATOM 144 CA ARG A 8 -0.751 -6.150 -13.177 1.00 0.00 C ATOM 145 C ARG A 8 0.078 -5.970 -14.445 1.00 0.00 C ATOM 146 O ARG A 8 -0.368 -6.304 -15.543 1.00 0.00 O ATOM 147 CB ARG A 8 -1.689 -4.955 -12.994 1.00 0.00 C ATOM 148 CG ARG A 8 -0.965 -3.623 -12.883 1.00 0.00 C ATOM 149 CD ARG A 8 -1.352 -2.683 -14.014 1.00 0.00 C ATOM 150 NE ARG A 8 -0.368 -2.691 -15.093 1.00 0.00 N ATOM 151 CZ ARG A 8 -0.346 -1.794 -16.073 1.00 0.00 C ATOM 152 NH1 ARG A 8 -1.248 -0.824 -16.109 1.00 0.00 N ATOM 153 NH2 ARG A 8 0.581 -1.868 -17.020 1.00 0.00 N ATOM 0 H ARG A 8 -0.094 -5.652 -11.249 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.345 -7.058 -13.278 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.380 -4.914 -13.836 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.289 -5.109 -12.097 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.200 -3.158 -11.926 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.112 -3.790 -12.900 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.326 -2.973 -14.409 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.455 -1.670 -13.625 1.00 0.00 H new ATOM 0 HE ARG A 8 0.341 -3.425 -15.094 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.962 -0.764 -15.383 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.228 -0.137 -16.863 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.277 -2.614 -16.996 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.598 -1.179 -17.772 1.00 0.00 H new ATOM 167 N VAL A 9 1.286 -5.438 -14.286 1.00 0.00 N ATOM 168 CA VAL A 9 2.177 -5.214 -15.418 1.00 0.00 C ATOM 169 C VAL A 9 2.471 -6.517 -16.153 1.00 0.00 C ATOM 170 O VAL A 9 2.579 -6.540 -17.380 1.00 0.00 O ATOM 171 CB VAL A 9 3.507 -4.580 -14.968 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.396 -4.294 -16.169 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.248 -3.310 -14.171 1.00 0.00 C ATOM 0 H VAL A 9 1.670 -5.154 -13.385 1.00 0.00 H new ATOM 0 HA VAL A 9 1.665 -4.528 -16.093 1.00 0.00 H new ATOM 0 HB VAL A 9 4.027 -5.288 -14.322 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.331 -3.846 -15.831 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.608 -5.225 -16.694 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.887 -3.605 -16.843 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.198 -2.875 -13.861 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.707 -2.595 -14.791 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.653 -3.549 -13.289 1.00 0.00 H new ATOM 183 N LEU A 10 2.599 -7.601 -15.395 1.00 0.00 N ATOM 184 CA LEU A 10 2.880 -8.910 -15.974 1.00 0.00 C ATOM 185 C LEU A 10 1.890 -9.237 -17.088 1.00 0.00 C ATOM 186 O LEU A 10 2.240 -9.884 -18.075 1.00 0.00 O ATOM 187 CB LEU A 10 2.823 -9.991 -14.893 1.00 0.00 C ATOM 188 CG LEU A 10 3.715 -9.766 -13.672 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.513 -10.876 -12.652 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.176 -9.680 -14.087 1.00 0.00 C ATOM 0 H LEU A 10 2.513 -7.599 -14.379 1.00 0.00 H new ATOM 0 HA LEU A 10 3.883 -8.883 -16.400 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.792 -10.082 -14.553 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.095 -10.944 -15.346 1.00 0.00 H new ATOM 0 HG LEU A 10 3.433 -8.820 -13.210 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.156 -10.699 -11.790 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.471 -10.890 -12.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.767 -11.835 -13.103 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.796 -9.520 -13.205 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.471 -10.609 -14.574 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.309 -8.849 -14.780 1.00 0.00 H new ATOM 202 N LYS A 11 0.652 -8.783 -16.924 1.00 0.00 N ATOM 203 CA LYS A 11 -0.389 -9.023 -17.917 1.00 0.00 C ATOM 204 C LYS A 11 -1.001 -7.709 -18.392 1.00 0.00 C ATOM 205 O LYS A 11 -2.156 -7.405 -18.092 1.00 0.00 O ATOM 206 CB LYS A 11 -1.480 -9.924 -17.334 1.00 0.00 C ATOM 207 CG LYS A 11 -1.917 -9.524 -15.935 1.00 0.00 C ATOM 208 CD LYS A 11 -1.090 -10.227 -14.871 1.00 0.00 C ATOM 209 CE LYS A 11 -1.974 -10.853 -13.803 1.00 0.00 C ATOM 210 NZ LYS A 11 -2.358 -12.249 -14.149 1.00 0.00 N ATOM 0 H LYS A 11 0.345 -8.247 -16.113 1.00 0.00 H new ATOM 0 HA LYS A 11 0.067 -9.521 -18.772 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.346 -9.906 -17.995 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.117 -10.952 -17.312 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.821 -8.445 -15.817 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.971 -9.767 -15.798 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.477 -10.999 -15.336 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.408 -9.514 -14.408 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.449 -10.847 -12.848 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.873 -10.250 -13.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.960 -12.640 -13.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.881 -12.252 -15.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.501 -12.831 -14.245 1.00 0.00 H new ATOM 224 N LEU A 12 -0.220 -6.933 -19.136 1.00 0.00 N ATOM 225 CA LEU A 12 -0.686 -5.651 -19.655 1.00 0.00 C ATOM 226 C LEU A 12 -1.550 -5.848 -20.896 1.00 0.00 C ATOM 227 O LEU A 12 -2.396 -5.013 -21.215 1.00 0.00 O ATOM 228 CB LEU A 12 0.505 -4.750 -19.985 1.00 0.00 C ATOM 229 CG LEU A 12 1.135 -4.948 -21.364 1.00 0.00 C ATOM 230 CD1 LEU A 12 2.377 -4.084 -21.513 1.00 0.00 C ATOM 231 CD2 LEU A 12 1.473 -6.415 -21.590 1.00 0.00 C ATOM 0 H LEU A 12 0.738 -7.169 -19.393 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.293 -5.173 -18.886 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.184 -3.712 -19.900 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.275 -4.908 -19.230 1.00 0.00 H new ATOM 0 HG LEU A 12 0.412 -4.641 -22.120 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.811 -4.239 -22.501 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.106 -3.035 -21.396 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.105 -4.359 -20.750 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.920 -6.538 -22.576 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.178 -6.748 -20.828 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.563 -7.012 -21.528 1.00 0.00 H new TER 243 LEU A 12