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+ -100:sc= 0.0207 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc= 0 (180deg=-0.0768) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.106 (180deg=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.087 -1.054 0.469 1.00 0.00 N ATOM 2 CA PHE A 1 1.952 -1.121 -0.703 1.00 0.00 C ATOM 3 C PHE A 1 1.128 -1.257 -1.980 1.00 0.00 C ATOM 4 O PHE A 1 0.112 -1.953 -2.005 1.00 0.00 O ATOM 5 CB PHE A 1 2.922 -2.298 -0.581 1.00 0.00 C ATOM 6 CG PHE A 1 4.125 -2.178 -1.474 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.011 -2.369 -2.841 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.369 -1.876 -0.945 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.115 -2.259 -3.665 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.477 -1.765 -1.764 1.00 0.00 C ATOM 11 CZ PHE A 1 6.350 -1.958 -3.126 1.00 0.00 C ATOM 0 H1 PHE A 1 0.984 -0.063 0.768 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.152 -1.444 0.233 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.508 -1.607 1.243 1.00 0.00 H new ATOM 0 HA PHE A 1 2.522 -0.193 -0.756 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.254 -2.379 0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.393 -3.221 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.048 -2.607 -3.268 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.474 -1.726 0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.012 -2.408 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.441 -1.528 -1.339 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.215 -1.874 -3.768 1.00 0.00 H new ATOM 21 N ARG A 2 1.572 -0.588 -3.039 1.00 0.00 N ATOM 22 CA ARG A 2 0.875 -0.632 -4.318 1.00 0.00 C ATOM 23 C ARG A 2 1.347 -1.818 -5.154 1.00 0.00 C ATOM 24 O ARG A 2 1.957 -1.643 -6.209 1.00 0.00 O ATOM 25 CB ARG A 2 1.098 0.670 -5.090 1.00 0.00 C ATOM 26 CG ARG A 2 2.565 1.027 -5.270 1.00 0.00 C ATOM 27 CD ARG A 2 2.788 1.842 -6.535 1.00 0.00 C ATOM 28 NE ARG A 2 3.553 1.102 -7.535 1.00 0.00 N ATOM 29 CZ ARG A 2 4.128 1.671 -8.589 1.00 0.00 C ATOM 30 NH1 ARG A 2 4.026 2.979 -8.778 1.00 0.00 N ATOM 31 NH2 ARG A 2 4.807 0.930 -9.455 1.00 0.00 N ATOM 0 H ARG A 2 2.412 -0.009 -3.036 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.190 -0.751 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.630 0.586 -6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.596 1.484 -4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.912 1.593 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.160 0.115 -5.314 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.824 2.130 -6.956 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.314 2.763 -6.285 1.00 0.00 H new ATOM 0 HE ARG A 2 3.651 0.094 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.505 3.551 -8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.468 3.413 -9.588 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.888 -0.077 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.248 1.367 -10.264 1.00 0.00 H new ATOM 45 N ILE A 3 1.062 -3.024 -4.674 1.00 0.00 N ATOM 46 CA ILE A 3 1.457 -4.238 -5.376 1.00 0.00 C ATOM 47 C ILE A 3 0.706 -4.379 -6.696 1.00 0.00 C ATOM 48 O ILE A 3 1.310 -4.595 -7.746 1.00 0.00 O ATOM 49 CB ILE A 3 1.205 -5.493 -4.519 1.00 0.00 C ATOM 50 CG1 ILE A 3 1.879 -5.347 -3.153 1.00 0.00 C ATOM 51 CG2 ILE A 3 1.711 -6.735 -5.236 1.00 0.00 C ATOM 52 CD1 ILE A 3 0.906 -5.096 -2.022 1.00 0.00 C ATOM 0 H ILE A 3 0.559 -3.186 -3.802 1.00 0.00 H new ATOM 0 HA ILE A 3 2.525 -4.153 -5.575 1.00 0.00 H new ATOM 0 HB ILE A 3 0.131 -5.600 -4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.447 -6.252 -2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.594 -4.525 -3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.526 -7.613 -4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.189 -6.844 -6.187 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.781 -6.639 -5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.454 -5.003 -1.084 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.355 -4.175 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.206 -5.929 -1.952 1.00 0.00 H new ATOM 64 N MET A 4 -0.616 -4.253 -6.634 1.00 0.00 N ATOM 65 CA MET A 4 -1.450 -4.363 -7.826 1.00 0.00 C ATOM 66 C MET A 4 -0.909 -3.487 -8.951 1.00 0.00 C ATOM 67 O MET A 4 -0.890 -3.895 -10.113 1.00 0.00 O ATOM 68 CB MET A 4 -2.892 -3.966 -7.503 1.00 0.00 C ATOM 69 CG MET A 4 -3.452 -4.659 -6.272 1.00 0.00 C ATOM 70 SD MET A 4 -5.014 -5.499 -6.597 1.00 0.00 S ATOM 71 CE MET A 4 -4.472 -6.809 -7.692 1.00 0.00 C ATOM 0 H MET A 4 -1.132 -4.075 -5.772 1.00 0.00 H new ATOM 0 HA MET A 4 -1.432 -5.401 -8.158 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.939 -2.887 -7.355 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.525 -4.198 -8.360 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.724 -5.383 -5.905 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.597 -3.924 -5.481 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.261 -7.556 -7.784 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.249 -6.393 -8.675 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.576 -7.276 -7.284 1.00 0.00 H new ATOM 81 N ARG A 5 -0.470 -2.283 -8.599 1.00 0.00 N ATOM 82 CA ARG A 5 0.070 -1.350 -9.580 1.00 0.00 C ATOM 83 C ARG A 5 1.237 -1.975 -10.340 1.00 0.00 C ATOM 84 O ARG A 5 1.425 -1.717 -11.529 1.00 0.00 O ATOM 85 CB ARG A 5 0.527 -0.062 -8.893 1.00 0.00 C ATOM 86 CG ARG A 5 -0.444 1.096 -9.062 1.00 0.00 C ATOM 87 CD ARG A 5 -1.121 1.452 -7.748 1.00 0.00 C ATOM 88 NE ARG A 5 -1.671 0.276 -7.080 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.043 0.262 -5.804 1.00 0.00 C ATOM 90 NH1 ARG A 5 -1.924 1.355 -5.064 1.00 0.00 N ATOM 91 NH2 ARG A 5 -2.535 -0.847 -5.268 1.00 0.00 N ATOM 0 H ARG A 5 -0.478 -1.931 -7.642 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.720 -1.113 -10.292 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.665 -0.257 -7.830 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.499 0.228 -9.293 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.089 1.966 -9.445 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.200 0.833 -9.802 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.402 1.939 -7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.920 2.170 -7.935 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.775 -0.582 -7.622 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.546 2.209 -5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.210 1.342 -4.085 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.628 -1.690 -5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.820 -0.857 -4.289 1.00 0.00 H new ATOM 105 N ILE A 6 2.017 -2.796 -9.645 1.00 0.00 N ATOM 106 CA ILE A 6 3.164 -3.457 -10.255 1.00 0.00 C ATOM 107 C ILE A 6 2.729 -4.662 -11.081 1.00 0.00 C ATOM 108 O ILE A 6 3.313 -4.958 -12.124 1.00 0.00 O ATOM 109 CB ILE A 6 4.179 -3.917 -9.192 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.497 -2.771 -8.229 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.449 -4.425 -9.857 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.517 -3.134 -7.173 1.00 0.00 C ATOM 0 H ILE A 6 1.876 -3.019 -8.660 1.00 0.00 H new ATOM 0 HA ILE A 6 3.640 -2.725 -10.908 1.00 0.00 H new ATOM 0 HB ILE A 6 3.739 -4.735 -8.621 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.865 -1.919 -8.800 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.577 -2.453 -7.739 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.156 -4.746 -9.093 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.208 -5.267 -10.506 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.894 -3.626 -10.450 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.693 -2.274 -6.526 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.143 -3.966 -6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.451 -3.424 -7.654 1.00 0.00 H new ATOM 124 N LEU A 7 1.698 -5.355 -10.609 1.00 0.00 N ATOM 125 CA LEU A 7 1.182 -6.528 -11.305 1.00 0.00 C ATOM 126 C LEU A 7 0.694 -6.162 -12.703 1.00 0.00 C ATOM 127 O LEU A 7 0.932 -6.891 -13.666 1.00 0.00 O ATOM 128 CB LEU A 7 0.042 -7.160 -10.504 1.00 0.00 C ATOM 129 CG LEU A 7 0.315 -7.394 -9.018 1.00 0.00 C ATOM 130 CD1 LEU A 7 -0.700 -8.366 -8.436 1.00 0.00 C ATOM 131 CD2 LEU A 7 1.731 -7.912 -8.811 1.00 0.00 C ATOM 0 H LEU A 7 1.203 -5.125 -9.747 1.00 0.00 H new ATOM 0 HA LEU A 7 1.994 -7.249 -11.401 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.837 -6.522 -10.595 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.210 -8.117 -10.962 1.00 0.00 H new ATOM 0 HG LEU A 7 0.218 -6.442 -8.496 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.490 -8.521 -7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.704 -7.956 -8.551 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.635 -9.319 -8.962 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.908 -8.073 -7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.856 -8.853 -9.346 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.445 -7.181 -9.191 1.00 0.00 H new ATOM 143 N ARG A 8 0.012 -5.026 -12.807 1.00 0.00 N ATOM 144 CA ARG A 8 -0.508 -4.561 -14.088 1.00 0.00 C ATOM 145 C ARG A 8 0.596 -4.522 -15.141 1.00 0.00 C ATOM 146 O ARG A 8 0.333 -4.652 -16.336 1.00 0.00 O ATOM 147 CB ARG A 8 -1.132 -3.173 -13.936 1.00 0.00 C ATOM 148 CG ARG A 8 -0.177 -2.037 -14.265 1.00 0.00 C ATOM 149 CD ARG A 8 -0.810 -0.681 -13.994 1.00 0.00 C ATOM 150 NE ARG A 8 -0.082 0.069 -12.974 1.00 0.00 N ATOM 151 CZ ARG A 8 -0.164 1.388 -12.833 1.00 0.00 C ATOM 152 NH1 ARG A 8 -0.939 2.097 -13.641 1.00 0.00 N ATOM 153 NH2 ARG A 8 0.530 1.999 -11.881 1.00 0.00 N ATOM 0 H ARG A 8 -0.193 -4.411 -12.020 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.275 -5.262 -14.416 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.004 -3.103 -14.586 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.487 -3.053 -12.912 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.732 -2.141 -13.672 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.117 -2.100 -15.313 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.838 -0.103 -14.918 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.842 -0.820 -13.674 1.00 0.00 H new ATOM 0 HE ARG A 8 0.522 -0.448 -12.335 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.474 1.631 -14.373 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.000 3.109 -13.531 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.127 1.456 -11.257 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.467 3.011 -11.773 1.00 0.00 H new ATOM 167 N VAL A 9 1.833 -4.342 -14.688 1.00 0.00 N ATOM 168 CA VAL A 9 2.976 -4.286 -15.590 1.00 0.00 C ATOM 169 C VAL A 9 3.080 -5.557 -16.425 1.00 0.00 C ATOM 170 O VAL A 9 3.479 -5.517 -17.590 1.00 0.00 O ATOM 171 CB VAL A 9 4.293 -4.084 -14.816 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.476 -4.065 -15.771 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.237 -2.804 -13.997 1.00 0.00 C ATOM 0 H VAL A 9 2.068 -4.233 -13.702 1.00 0.00 H new ATOM 0 HA VAL A 9 2.817 -3.433 -16.250 1.00 0.00 H new ATOM 0 HB VAL A 9 4.424 -4.921 -14.131 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.397 -3.921 -15.206 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.524 -5.012 -16.309 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.356 -3.248 -16.483 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.175 -2.677 -13.457 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.082 -1.954 -14.661 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.413 -2.863 -13.285 1.00 0.00 H new ATOM 183 N LEU A 10 2.719 -6.685 -15.823 1.00 0.00 N ATOM 184 CA LEU A 10 2.771 -7.970 -16.511 1.00 0.00 C ATOM 185 C LEU A 10 1.840 -7.979 -17.719 1.00 0.00 C ATOM 186 O LEU A 10 2.134 -8.604 -18.739 1.00 0.00 O ATOM 187 CB LEU A 10 2.391 -9.100 -15.552 1.00 0.00 C ATOM 188 CG LEU A 10 3.239 -9.219 -14.286 1.00 0.00 C ATOM 189 CD1 LEU A 10 2.834 -10.447 -13.485 1.00 0.00 C ATOM 190 CD2 LEU A 10 4.719 -9.274 -14.638 1.00 0.00 C ATOM 0 H LEU A 10 2.387 -6.736 -14.860 1.00 0.00 H new ATOM 0 HA LEU A 10 3.792 -8.126 -16.861 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.350 -8.965 -15.257 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.448 -10.044 -16.094 1.00 0.00 H new ATOM 0 HG LEU A 10 3.065 -8.336 -13.671 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.449 -10.515 -12.587 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.785 -10.366 -13.201 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.978 -11.341 -14.092 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.307 -9.359 -13.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.910 -10.138 -15.274 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.001 -8.364 -15.168 1.00 0.00 H new ATOM 202 N LYS A 11 0.717 -7.280 -17.600 1.00 0.00 N ATOM 203 CA LYS A 11 -0.256 -7.203 -18.682 1.00 0.00 C ATOM 204 C LYS A 11 -0.745 -8.594 -19.074 1.00 0.00 C ATOM 205 O LYS A 11 -0.649 -8.992 -20.236 1.00 0.00 O ATOM 206 CB LYS A 11 0.357 -6.504 -19.898 1.00 0.00 C ATOM 207 CG LYS A 11 0.872 -5.107 -19.601 1.00 0.00 C ATOM 208 CD LYS A 11 -0.267 -4.143 -19.311 1.00 0.00 C ATOM 209 CE LYS A 11 -1.160 -3.953 -20.527 1.00 0.00 C ATOM 210 NZ LYS A 11 -0.376 -3.583 -21.739 1.00 0.00 N ATOM 0 H LYS A 11 0.458 -6.758 -16.763 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.109 -6.623 -18.330 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.178 -7.111 -20.280 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.391 -6.446 -20.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.548 -5.141 -18.746 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.451 -4.743 -20.450 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.860 -4.520 -18.478 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.140 -3.180 -19.003 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.713 -4.873 -20.719 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.896 -3.176 -20.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.017 -3.202 -22.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.331 -2.862 -21.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.106 -4.426 -22.111 1.00 0.00 H new ATOM 224 N LEU A 12 -1.270 -9.328 -18.100 1.00 0.00 N ATOM 225 CA LEU A 12 -1.775 -10.674 -18.343 1.00 0.00 C ATOM 226 C LEU A 12 -0.735 -11.523 -19.068 1.00 0.00 C ATOM 227 O LEU A 12 0.197 -12.041 -18.453 1.00 0.00 O ATOM 228 CB LEU A 12 -3.064 -10.616 -19.164 1.00 0.00 C ATOM 229 CG LEU A 12 -4.287 -11.293 -18.544 1.00 0.00 C ATOM 230 CD1 LEU A 12 -5.556 -10.870 -19.267 1.00 0.00 C ATOM 231 CD2 LEU A 12 -4.132 -12.806 -18.574 1.00 0.00 C ATOM 0 H LEU A 12 -1.357 -9.013 -17.134 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.986 -11.136 -17.378 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.307 -9.569 -19.347 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.874 -11.074 -20.135 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.364 -10.977 -17.504 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.415 -11.362 -18.812 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.675 -9.789 -19.192 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.489 -11.155 -20.317 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.012 -13.271 -18.129 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.028 -13.141 -19.606 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.245 -13.092 -18.009 1.00 0.00 H new TER 243 LEU A 12