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 177:sc= -0.35 (180deg=-0.367) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.031 1.014 -0.656 1.00 0.00 N ATOM 2 CA PHE A 1 2.557 0.574 -1.943 1.00 0.00 C ATOM 3 C PHE A 1 1.499 -0.195 -2.729 1.00 0.00 C ATOM 4 O PHE A 1 0.892 -1.136 -2.217 1.00 0.00 O ATOM 5 CB PHE A 1 3.795 -0.302 -1.740 1.00 0.00 C ATOM 6 CG PHE A 1 4.692 -0.361 -2.943 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.333 -1.104 -4.056 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.894 0.327 -2.961 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.155 -1.160 -5.165 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.721 0.275 -4.068 1.00 0.00 C ATOM 11 CZ PHE A 1 6.352 -0.470 -5.170 1.00 0.00 C ATOM 0 H1 PHE A 1 2.768 1.535 -0.139 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.212 1.636 -0.810 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.738 0.186 -0.099 1.00 0.00 H new ATOM 0 HA PHE A 1 2.837 1.459 -2.514 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.364 0.078 -0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.477 -1.313 -1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.399 -1.646 -4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.189 0.910 -2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.862 -1.742 -6.026 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.655 0.817 -4.070 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.998 -0.513 -6.035 1.00 0.00 H new ATOM 21 N ARG A 2 1.283 0.213 -3.975 1.00 0.00 N ATOM 22 CA ARG A 2 0.298 -0.436 -4.832 1.00 0.00 C ATOM 23 C ARG A 2 0.901 -1.652 -5.530 1.00 0.00 C ATOM 24 O ARG A 2 1.003 -1.689 -6.756 1.00 0.00 O ATOM 25 CB ARG A 2 -0.233 0.551 -5.873 1.00 0.00 C ATOM 26 CG ARG A 2 -0.288 1.987 -5.378 1.00 0.00 C ATOM 27 CD ARG A 2 -0.928 2.907 -6.406 1.00 0.00 C ATOM 28 NE ARG A 2 -2.294 2.502 -6.727 1.00 0.00 N ATOM 29 CZ ARG A 2 -3.134 3.250 -7.434 1.00 0.00 C ATOM 30 NH1 ARG A 2 -2.750 4.433 -7.892 1.00 0.00 N ATOM 31 NH2 ARG A 2 -4.362 2.813 -7.686 1.00 0.00 N ATOM 0 H ARG A 2 1.777 0.990 -4.414 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.528 -0.771 -4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.399 0.505 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.233 0.242 -6.178 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.853 2.031 -4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.721 2.335 -5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.933 3.928 -6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.327 2.908 -7.315 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.621 1.596 -6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.807 4.772 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.398 5.005 -8.434 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.661 1.903 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.006 3.388 -8.229 1.00 0.00 H new ATOM 45 N ILE A 3 1.299 -2.644 -4.740 1.00 0.00 N ATOM 46 CA ILE A 3 1.891 -3.861 -5.282 1.00 0.00 C ATOM 47 C ILE A 3 1.045 -4.425 -6.418 1.00 0.00 C ATOM 48 O ILE A 3 1.562 -4.768 -7.480 1.00 0.00 O ATOM 49 CB ILE A 3 2.057 -4.939 -4.195 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.787 -4.362 -2.981 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.807 -6.140 -4.751 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.866 -4.003 -1.836 1.00 0.00 C ATOM 0 H ILE A 3 1.222 -2.629 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 3 2.875 -3.590 -5.665 1.00 0.00 H new ATOM 0 HB ILE A 3 1.068 -5.269 -3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.523 -5.087 -2.631 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.337 -3.472 -3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.917 -6.893 -3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.250 -6.562 -5.587 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.793 -5.826 -5.094 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.452 -3.600 -1.010 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.146 -3.255 -2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.335 -4.895 -1.503 1.00 0.00 H new ATOM 64 N MET A 4 -0.261 -4.518 -6.186 1.00 0.00 N ATOM 65 CA MET A 4 -1.180 -5.038 -7.191 1.00 0.00 C ATOM 66 C MET A 4 -1.022 -4.290 -8.511 1.00 0.00 C ATOM 67 O MET A 4 -1.145 -4.878 -9.586 1.00 0.00 O ATOM 68 CB MET A 4 -2.624 -4.927 -6.699 1.00 0.00 C ATOM 69 CG MET A 4 -2.846 -5.535 -5.323 1.00 0.00 C ATOM 70 SD MET A 4 -3.980 -6.936 -5.358 1.00 0.00 S ATOM 71 CE MET A 4 -3.094 -8.062 -6.434 1.00 0.00 C ATOM 0 H MET A 4 -0.706 -4.240 -5.311 1.00 0.00 H new ATOM 0 HA MET A 4 -0.940 -6.088 -7.357 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.911 -3.876 -6.673 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.282 -5.419 -7.415 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.889 -5.858 -4.914 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.239 -4.771 -4.652 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.644 -9.000 -6.512 1.00 0.00 H new ATOM 0 HE2 MET A 4 -2.995 -7.617 -7.424 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.104 -8.255 -6.022 1.00 0.00 H new ATOM 81 N ARG A 5 -0.749 -2.993 -8.423 1.00 0.00 N ATOM 82 CA ARG A 5 -0.576 -2.165 -9.611 1.00 0.00 C ATOM 83 C ARG A 5 0.629 -2.629 -10.425 1.00 0.00 C ATOM 84 O ARG A 5 0.674 -2.448 -11.642 1.00 0.00 O ATOM 85 CB ARG A 5 -0.404 -0.698 -9.215 1.00 0.00 C ATOM 86 CG ARG A 5 -1.451 0.223 -9.821 1.00 0.00 C ATOM 87 CD ARG A 5 -1.302 0.318 -11.332 1.00 0.00 C ATOM 88 NE ARG A 5 -2.595 0.404 -12.004 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.754 0.884 -13.233 1.00 0.00 C ATOM 90 NH1 ARG A 5 -1.705 1.317 -13.920 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.963 0.930 -13.778 1.00 0.00 N ATOM 0 H ARG A 5 -0.643 -2.492 -7.541 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.469 -2.265 -10.227 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.445 -0.616 -8.129 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.586 -0.361 -9.523 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.447 -0.145 -9.575 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.361 1.217 -9.382 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.704 1.194 -11.583 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.760 -0.554 -11.699 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.421 0.078 -11.503 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.774 1.282 -13.505 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.830 1.685 -14.863 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.772 0.597 -13.254 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.083 1.299 -14.721 1.00 0.00 H new ATOM 105 N ILE A 6 1.601 -3.226 -9.745 1.00 0.00 N ATOM 106 CA ILE A 6 2.805 -3.715 -10.405 1.00 0.00 C ATOM 107 C ILE A 6 2.577 -5.094 -11.014 1.00 0.00 C ATOM 108 O ILE A 6 3.051 -5.386 -12.113 1.00 0.00 O ATOM 109 CB ILE A 6 3.993 -3.788 -9.427 1.00 0.00 C ATOM 110 CG1 ILE A 6 3.994 -2.572 -8.499 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.305 -3.879 -10.193 1.00 0.00 C ATOM 112 CD1 ILE A 6 4.045 -1.251 -9.235 1.00 0.00 C ATOM 0 H ILE A 6 1.579 -3.383 -8.737 1.00 0.00 H new ATOM 0 HA ILE A 6 3.040 -3.005 -11.198 1.00 0.00 H new ATOM 0 HB ILE A 6 3.888 -4.686 -8.817 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.099 -2.598 -7.878 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.850 -2.638 -7.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.135 -3.930 -9.488 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.302 -4.774 -10.815 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.419 -2.998 -10.825 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.043 -0.433 -8.515 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.954 -1.204 -9.835 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.175 -1.163 -9.886 1.00 0.00 H new ATOM 124 N LEU A 7 1.846 -5.938 -10.295 1.00 0.00 N ATOM 125 CA LEU A 7 1.551 -7.287 -10.765 1.00 0.00 C ATOM 126 C LEU A 7 0.781 -7.250 -12.081 1.00 0.00 C ATOM 127 O LEU A 7 1.073 -8.009 -13.005 1.00 0.00 O ATOM 128 CB LEU A 7 0.747 -8.052 -9.712 1.00 0.00 C ATOM 129 CG LEU A 7 1.239 -7.925 -8.270 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.570 -8.966 -7.385 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.753 -8.064 -8.209 1.00 0.00 C ATOM 0 H LEU A 7 1.446 -5.712 -9.384 1.00 0.00 H new ATOM 0 HA LEU A 7 2.498 -7.800 -10.934 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.287 -7.710 -9.754 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.744 -9.108 -9.982 1.00 0.00 H new ATOM 0 HG LEU A 7 0.970 -6.936 -7.900 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.932 -8.861 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.510 -8.820 -7.404 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.808 -9.964 -7.753 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.086 -7.971 -7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.045 -9.040 -8.598 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.215 -7.281 -8.810 1.00 0.00 H new ATOM 143 N ARG A 8 -0.203 -6.360 -12.160 1.00 0.00 N ATOM 144 CA ARG A 8 -1.014 -6.222 -13.363 1.00 0.00 C ATOM 145 C ARG A 8 -0.135 -5.988 -14.588 1.00 0.00 C ATOM 146 O ARG A 8 -0.524 -6.301 -15.713 1.00 0.00 O ATOM 147 CB ARG A 8 -2.006 -5.067 -13.206 1.00 0.00 C ATOM 148 CG ARG A 8 -1.359 -3.694 -13.282 1.00 0.00 C ATOM 149 CD ARG A 8 -1.681 -2.998 -14.595 1.00 0.00 C ATOM 150 NE ARG A 8 -3.116 -2.785 -14.763 1.00 0.00 N ATOM 151 CZ ARG A 8 -3.637 -1.995 -15.696 1.00 0.00 C ATOM 152 NH1 ARG A 8 -2.845 -1.348 -16.539 1.00 0.00 N ATOM 153 NH2 ARG A 8 -4.953 -1.852 -15.786 1.00 0.00 N ATOM 0 H ARG A 8 -0.458 -5.724 -11.405 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.567 -7.150 -13.506 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.767 -5.144 -13.983 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.517 -5.166 -12.248 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.705 -3.081 -12.450 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.279 -3.793 -13.177 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.165 -2.039 -14.633 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.304 -3.596 -15.425 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.753 -3.269 -14.130 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.833 -1.456 -16.473 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.248 -0.742 -17.254 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.565 -2.349 -15.139 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.352 -1.245 -16.502 1.00 0.00 H new ATOM 167 N VAL A 9 1.052 -5.435 -14.361 1.00 0.00 N ATOM 168 CA VAL A 9 1.987 -5.160 -15.445 1.00 0.00 C ATOM 169 C VAL A 9 2.333 -6.433 -16.209 1.00 0.00 C ATOM 170 O VAL A 9 2.419 -6.429 -17.438 1.00 0.00 O ATOM 171 CB VAL A 9 3.286 -4.522 -14.918 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.226 -4.194 -16.068 1.00 0.00 C ATOM 173 CG2 VAL A 9 2.975 -3.277 -14.101 1.00 0.00 C ATOM 0 H VAL A 9 1.389 -5.169 -13.436 1.00 0.00 H new ATOM 0 HA VAL A 9 1.493 -4.459 -16.118 1.00 0.00 H new ATOM 0 HB VAL A 9 3.784 -5.241 -14.267 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.138 -3.744 -15.676 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.475 -5.108 -16.606 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.739 -3.494 -16.747 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.904 -2.839 -13.737 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.453 -2.552 -14.726 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.344 -3.546 -13.254 1.00 0.00 H new ATOM 183 N LEU A 10 2.530 -7.522 -15.475 1.00 0.00 N ATOM 184 CA LEU A 10 2.866 -8.805 -16.083 1.00 0.00 C ATOM 185 C LEU A 10 1.877 -9.159 -17.189 1.00 0.00 C ATOM 186 O LEU A 10 2.238 -9.794 -18.180 1.00 0.00 O ATOM 187 CB LEU A 10 2.878 -9.907 -15.022 1.00 0.00 C ATOM 188 CG LEU A 10 3.998 -9.827 -13.984 1.00 0.00 C ATOM 189 CD1 LEU A 10 3.504 -10.308 -12.629 1.00 0.00 C ATOM 190 CD2 LEU A 10 5.202 -10.642 -14.435 1.00 0.00 C ATOM 0 H LEU A 10 2.463 -7.543 -14.457 1.00 0.00 H new ATOM 0 HA LEU A 10 3.860 -8.722 -16.523 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.922 -9.890 -14.498 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.947 -10.870 -15.528 1.00 0.00 H new ATOM 0 HG LEU A 10 4.305 -8.786 -13.887 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.314 -10.244 -11.903 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.673 -9.683 -12.302 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.170 -11.342 -12.710 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.989 -10.574 -13.684 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.909 -11.685 -14.560 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.571 -10.252 -15.384 1.00 0.00 H new ATOM 202 N LYS A 11 0.627 -8.742 -17.014 1.00 0.00 N ATOM 203 CA LYS A 11 -0.415 -9.011 -17.998 1.00 0.00 C ATOM 204 C LYS A 11 -0.664 -7.788 -18.874 1.00 0.00 C ATOM 205 O LYS A 11 -1.810 -7.401 -19.107 1.00 0.00 O ATOM 206 CB LYS A 11 -1.712 -9.423 -17.298 1.00 0.00 C ATOM 207 CG LYS A 11 -1.508 -10.443 -16.191 1.00 0.00 C ATOM 208 CD LYS A 11 -0.949 -11.749 -16.732 1.00 0.00 C ATOM 209 CE LYS A 11 -1.353 -12.930 -15.862 1.00 0.00 C ATOM 210 NZ LYS A 11 -0.360 -13.189 -14.783 1.00 0.00 N ATOM 0 H LYS A 11 0.311 -8.216 -16.199 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.077 -9.829 -18.634 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.187 -8.536 -16.880 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.399 -9.834 -18.037 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.828 -10.037 -15.442 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.457 -10.632 -15.690 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.307 -11.906 -17.750 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.138 -11.688 -16.783 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.330 -12.737 -15.418 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.455 -13.820 -16.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.671 -14.001 -14.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.566 -13.398 -15.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.281 -12.349 -14.175 1.00 0.00 H new ATOM 224 N LEU A 12 0.415 -7.183 -19.359 1.00 0.00 N ATOM 225 CA LEU A 12 0.313 -6.003 -20.212 1.00 0.00 C ATOM 226 C LEU A 12 -0.585 -4.947 -19.575 1.00 0.00 C ATOM 227 O LEU A 12 -1.466 -4.390 -20.230 1.00 0.00 O ATOM 228 CB LEU A 12 -0.232 -6.390 -21.588 1.00 0.00 C ATOM 229 CG LEU A 12 0.457 -7.570 -22.275 1.00 0.00 C ATOM 230 CD1 LEU A 12 -0.526 -8.319 -23.161 1.00 0.00 C ATOM 231 CD2 LEU A 12 1.652 -7.091 -23.086 1.00 0.00 C ATOM 0 H LEU A 12 1.370 -7.490 -19.176 1.00 0.00 H new ATOM 0 HA LEU A 12 1.311 -5.582 -20.329 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.292 -6.624 -21.484 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.160 -5.522 -22.243 1.00 0.00 H new ATOM 0 HG LEU A 12 0.816 -8.255 -21.507 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.018 -9.155 -23.642 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.350 -8.695 -22.554 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.916 -7.644 -23.923 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.130 -7.944 -23.568 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.317 -6.386 -23.846 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.367 -6.600 -22.426 1.00 0.00 H new TER 243 LEU A 12