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+ 155:sc=0.000666 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc=-0.00087 (180deg=-0.088) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.099 0.287 -0.148 1.00 0.00 N ATOM 2 CA PHE A 1 1.895 0.114 -1.357 1.00 0.00 C ATOM 3 C PHE A 1 1.031 -0.388 -2.510 1.00 0.00 C ATOM 4 O PHE A 1 0.157 -1.234 -2.322 1.00 0.00 O ATOM 5 CB PHE A 1 3.044 -0.863 -1.102 1.00 0.00 C ATOM 6 CG PHE A 1 4.153 -0.761 -2.110 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.977 -1.226 -3.403 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.372 -0.201 -1.764 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.995 -1.133 -4.333 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.393 -0.105 -2.690 1.00 0.00 C ATOM 11 CZ PHE A 1 6.205 -0.573 -3.975 1.00 0.00 C ATOM 0 H1 PHE A 1 1.714 0.210 0.687 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.648 1.224 -0.160 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.366 -0.449 -0.107 1.00 0.00 H new ATOM 0 HA PHE A 1 2.308 1.085 -1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.450 -0.682 -0.107 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.653 -1.880 -1.106 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.033 -1.666 -3.688 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.526 0.165 -0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.844 -1.498 -5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.338 0.336 -2.409 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.003 -0.501 -4.699 1.00 0.00 H new ATOM 21 N ARG A 2 1.282 0.140 -3.704 1.00 0.00 N ATOM 22 CA ARG A 2 0.527 -0.253 -4.887 1.00 0.00 C ATOM 23 C ARG A 2 1.139 -1.490 -5.537 1.00 0.00 C ATOM 24 O ARG A 2 1.646 -1.428 -6.658 1.00 0.00 O ATOM 25 CB ARG A 2 0.482 0.897 -5.895 1.00 0.00 C ATOM 26 CG ARG A 2 1.854 1.439 -6.262 1.00 0.00 C ATOM 27 CD ARG A 2 1.859 2.045 -7.656 1.00 0.00 C ATOM 28 NE ARG A 2 1.179 3.338 -7.693 1.00 0.00 N ATOM 29 CZ ARG A 2 0.938 4.010 -8.813 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.319 3.514 -9.982 1.00 0.00 N ATOM 31 NH2 ARG A 2 0.315 5.180 -8.765 1.00 0.00 N ATOM 0 H ARG A 2 2.002 0.841 -3.877 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.489 -0.493 -4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.019 0.555 -6.801 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.121 1.706 -5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.155 2.194 -5.535 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.589 0.636 -6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.888 2.167 -7.995 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.373 1.360 -8.351 1.00 0.00 H new ATOM 0 HE ARG A 2 0.873 3.747 -6.810 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.798 2.615 -10.023 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.133 4.032 -10.841 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.020 5.565 -7.867 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.130 5.695 -9.626 1.00 0.00 H new ATOM 45 N ILE A 3 1.090 -2.612 -4.826 1.00 0.00 N ATOM 46 CA ILE A 3 1.640 -3.862 -5.335 1.00 0.00 C ATOM 47 C ILE A 3 0.867 -4.346 -6.557 1.00 0.00 C ATOM 48 O ILE A 3 1.454 -4.647 -7.596 1.00 0.00 O ATOM 49 CB ILE A 3 1.620 -4.964 -4.259 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.313 -4.477 -2.985 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.288 -6.227 -4.782 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.354 -4.166 -1.857 1.00 0.00 C ATOM 0 H ILE A 3 0.675 -2.681 -3.897 1.00 0.00 H new ATOM 0 HA ILE A 3 2.673 -3.660 -5.619 1.00 0.00 H new ATOM 0 HB ILE A 3 0.583 -5.197 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.019 -5.238 -2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.893 -3.583 -3.215 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.266 -6.996 -4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.755 -6.582 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.322 -6.008 -5.047 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.915 -3.826 -0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.664 -3.384 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.792 -5.064 -1.599 1.00 0.00 H new ATOM 64 N MET A 4 -0.453 -4.416 -6.425 1.00 0.00 N ATOM 65 CA MET A 4 -1.308 -4.861 -7.521 1.00 0.00 C ATOM 66 C MET A 4 -0.969 -4.118 -8.810 1.00 0.00 C ATOM 67 O MET A 4 -1.022 -4.690 -9.898 1.00 0.00 O ATOM 68 CB MET A 4 -2.780 -4.646 -7.167 1.00 0.00 C ATOM 69 CG MET A 4 -3.166 -5.205 -5.807 1.00 0.00 C ATOM 70 SD MET A 4 -4.557 -6.349 -5.895 1.00 0.00 S ATOM 71 CE MET A 4 -3.825 -7.703 -6.810 1.00 0.00 C ATOM 0 H MET A 4 -0.954 -4.171 -5.571 1.00 0.00 H new ATOM 0 HA MET A 4 -1.131 -5.925 -7.678 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.998 -3.578 -7.187 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.401 -5.112 -7.932 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.307 -5.716 -5.372 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.419 -4.382 -5.139 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.465 -8.582 -6.734 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.720 -7.420 -7.857 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.843 -7.933 -6.396 1.00 0.00 H new ATOM 81 N ARG A 5 -0.622 -2.842 -8.678 1.00 0.00 N ATOM 82 CA ARG A 5 -0.277 -2.021 -9.833 1.00 0.00 C ATOM 83 C ARG A 5 0.931 -2.596 -10.567 1.00 0.00 C ATOM 84 O ARG A 5 0.974 -2.608 -11.797 1.00 0.00 O ATOM 85 CB ARG A 5 0.015 -0.585 -9.395 1.00 0.00 C ATOM 86 CG ARG A 5 -1.197 0.330 -9.462 1.00 0.00 C ATOM 87 CD ARG A 5 -2.171 0.048 -8.329 1.00 0.00 C ATOM 88 NE ARG A 5 -3.544 0.393 -8.689 1.00 0.00 N ATOM 89 CZ ARG A 5 -4.556 0.374 -7.829 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.351 0.029 -6.566 1.00 0.00 N ATOM 91 NH2 ARG A 5 -5.777 0.702 -8.232 1.00 0.00 N ATOM 0 H ARG A 5 -0.572 -2.354 -7.784 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.128 -2.020 -10.514 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.396 -0.596 -8.374 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.804 -0.175 -10.025 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.873 1.369 -9.414 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.702 0.197 -10.419 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.121 -1.008 -8.062 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.874 0.615 -7.446 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.736 0.663 -9.654 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.414 -0.223 -6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.130 0.015 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.939 0.969 -9.203 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.554 0.687 -7.571 1.00 0.00 H new ATOM 105 N ILE A 6 1.909 -3.071 -9.804 1.00 0.00 N ATOM 106 CA ILE A 6 3.117 -3.648 -10.381 1.00 0.00 C ATOM 107 C ILE A 6 2.819 -4.979 -11.062 1.00 0.00 C ATOM 108 O ILE A 6 3.219 -5.208 -12.205 1.00 0.00 O ATOM 109 CB ILE A 6 4.205 -3.862 -9.313 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.500 -2.550 -8.583 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.471 -4.416 -9.950 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.580 -2.673 -7.532 1.00 0.00 C ATOM 0 H ILE A 6 1.889 -3.068 -8.784 1.00 0.00 H new ATOM 0 HA ILE A 6 3.483 -2.937 -11.122 1.00 0.00 H new ATOM 0 HB ILE A 6 3.840 -4.587 -8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.798 -1.797 -9.312 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.585 -2.192 -8.112 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.231 -4.562 -9.182 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.250 -5.370 -10.428 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.840 -3.713 -10.697 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.736 -1.705 -7.056 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.276 -3.402 -6.781 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.508 -3.001 -8.001 1.00 0.00 H new ATOM 124 N LEU A 7 2.113 -5.854 -10.355 1.00 0.00 N ATOM 125 CA LEU A 7 1.759 -7.164 -10.891 1.00 0.00 C ATOM 126 C LEU A 7 1.082 -7.030 -12.251 1.00 0.00 C ATOM 127 O LEU A 7 1.303 -7.844 -13.148 1.00 0.00 O ATOM 128 CB LEU A 7 0.836 -7.902 -9.920 1.00 0.00 C ATOM 129 CG LEU A 7 1.257 -7.885 -8.450 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.476 -8.923 -7.659 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.754 -8.130 -8.321 1.00 0.00 C ATOM 0 H LEU A 7 1.774 -5.680 -9.409 1.00 0.00 H new ATOM 0 HA LEU A 7 2.677 -7.738 -11.017 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.161 -7.468 -9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.757 -8.940 -10.243 1.00 0.00 H new ATOM 0 HG LEU A 7 1.033 -6.901 -8.039 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.789 -8.896 -6.615 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.590 -8.704 -7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.668 -9.914 -8.070 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.036 -8.114 -7.268 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.002 -9.101 -8.749 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.298 -7.350 -8.854 1.00 0.00 H new ATOM 143 N ARG A 8 0.258 -5.997 -12.398 1.00 0.00 N ATOM 144 CA ARG A 8 -0.450 -5.757 -13.649 1.00 0.00 C ATOM 145 C ARG A 8 0.520 -5.732 -14.827 1.00 0.00 C ATOM 146 O ARG A 8 0.151 -6.055 -15.956 1.00 0.00 O ATOM 147 CB ARG A 8 -1.218 -4.435 -13.579 1.00 0.00 C ATOM 148 CG ARG A 8 -2.301 -4.416 -12.512 1.00 0.00 C ATOM 149 CD ARG A 8 -3.688 -4.527 -13.125 1.00 0.00 C ATOM 150 NE ARG A 8 -4.564 -5.395 -12.342 1.00 0.00 N ATOM 151 CZ ARG A 8 -5.846 -5.595 -12.628 1.00 0.00 C ATOM 152 NH1 ARG A 8 -6.398 -4.993 -13.672 1.00 0.00 N ATOM 153 NH2 ARG A 8 -6.578 -6.400 -11.868 1.00 0.00 N ATOM 0 H ARG A 8 0.065 -5.313 -11.666 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.157 -6.573 -13.800 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.514 -3.625 -13.385 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.672 -4.237 -14.550 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.142 -5.240 -11.816 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.229 -3.494 -11.936 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.132 -3.534 -13.198 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.606 -4.915 -14.140 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.170 -5.873 -11.532 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.838 -4.374 -14.259 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.382 -5.149 -13.889 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.156 -6.865 -11.064 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.562 -6.553 -12.088 1.00 0.00 H new ATOM 167 N VAL A 9 1.762 -5.345 -14.555 1.00 0.00 N ATOM 168 CA VAL A 9 2.786 -5.278 -15.591 1.00 0.00 C ATOM 169 C VAL A 9 2.971 -6.631 -16.269 1.00 0.00 C ATOM 170 O VAL A 9 3.249 -6.705 -17.467 1.00 0.00 O ATOM 171 CB VAL A 9 4.138 -4.815 -15.016 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.202 -4.795 -16.103 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.000 -3.446 -14.368 1.00 0.00 C ATOM 0 H VAL A 9 2.084 -5.073 -13.626 1.00 0.00 H new ATOM 0 HA VAL A 9 2.444 -4.550 -16.327 1.00 0.00 H new ATOM 0 HB VAL A 9 4.450 -5.525 -14.250 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.150 -4.465 -15.678 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.318 -5.797 -16.517 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.901 -4.108 -16.894 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.964 -3.134 -13.967 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.666 -2.723 -15.112 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.271 -3.498 -13.560 1.00 0.00 H new ATOM 183 N LEU A 10 2.814 -7.700 -15.496 1.00 0.00 N ATOM 184 CA LEU A 10 2.963 -9.052 -16.022 1.00 0.00 C ATOM 185 C LEU A 10 1.843 -9.381 -17.005 1.00 0.00 C ATOM 186 O LEU A 10 2.040 -10.135 -17.958 1.00 0.00 O ATOM 187 CB LEU A 10 2.967 -10.068 -14.878 1.00 0.00 C ATOM 188 CG LEU A 10 3.977 -9.814 -13.759 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.336 -10.042 -12.399 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.199 -10.705 -13.931 1.00 0.00 C ATOM 0 H LEU A 10 2.584 -7.657 -14.503 1.00 0.00 H new ATOM 0 HA LEU A 10 3.914 -9.106 -16.552 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.969 -10.096 -14.440 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.159 -11.056 -15.297 1.00 0.00 H new ATOM 0 HG LEU A 10 4.299 -8.774 -13.816 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.070 -9.856 -11.615 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.493 -9.362 -12.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.984 -11.071 -12.330 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.907 -10.511 -13.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.894 -11.751 -13.901 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.672 -10.492 -14.890 1.00 0.00 H new ATOM 202 N LYS A 11 0.668 -8.808 -16.768 1.00 0.00 N ATOM 203 CA LYS A 11 -0.483 -9.037 -17.633 1.00 0.00 C ATOM 204 C LYS A 11 -0.553 -7.984 -18.735 1.00 0.00 C ATOM 205 O LYS A 11 -0.213 -8.254 -19.888 1.00 0.00 O ATOM 206 CB LYS A 11 -1.775 -9.018 -16.813 1.00 0.00 C ATOM 207 CG LYS A 11 -2.271 -10.402 -16.428 1.00 0.00 C ATOM 208 CD LYS A 11 -1.283 -11.115 -15.520 1.00 0.00 C ATOM 209 CE LYS A 11 -1.919 -11.491 -14.191 1.00 0.00 C ATOM 210 NZ LYS A 11 -2.918 -12.585 -14.344 1.00 0.00 N ATOM 0 H LYS A 11 0.488 -8.181 -15.984 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.368 -10.017 -18.097 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.612 -8.434 -15.907 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.551 -8.509 -17.385 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.234 -10.317 -15.924 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.433 -10.995 -17.328 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.915 -12.013 -16.015 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.421 -10.472 -15.343 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.143 -11.803 -13.492 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.403 -10.615 -13.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.329 -12.812 -13.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.672 -12.278 -14.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.451 -13.429 -14.732 1.00 0.00 H new ATOM 224 N LEU A 12 -0.994 -6.784 -18.373 1.00 0.00 N ATOM 225 CA LEU A 12 -1.106 -5.690 -19.331 1.00 0.00 C ATOM 226 C LEU A 12 -1.879 -6.129 -20.571 1.00 0.00 C ATOM 227 O LEU A 12 -2.690 -5.375 -21.108 1.00 0.00 O ATOM 228 CB LEU A 12 0.283 -5.191 -19.731 1.00 0.00 C ATOM 229 CG LEU A 12 1.196 -4.756 -18.585 1.00 0.00 C ATOM 230 CD1 LEU A 12 2.582 -4.411 -19.107 1.00 0.00 C ATOM 231 CD2 LEU A 12 0.594 -3.572 -17.843 1.00 0.00 C ATOM 0 H LEU A 12 -1.280 -6.544 -17.424 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.653 -4.877 -18.854 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.785 -5.982 -20.288 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.162 -4.349 -20.412 1.00 0.00 H new ATOM 0 HG LEU A 12 1.290 -5.587 -17.886 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.217 -4.104 -18.276 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.016 -5.285 -19.592 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.507 -3.596 -19.827 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.258 -3.276 -17.031 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.469 -2.737 -18.532 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.376 -3.854 -17.434 1.00 0.00 H new TER 243 LEU A 12