USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.676 -8.683 11.483 1.00 0.00 N HETATM 2 CA PCA A 1 -13.039 -9.289 10.304 1.00 0.00 C HETATM 3 CB PCA A 1 -12.734 -8.035 9.454 1.00 0.00 C HETATM 4 CG PCA A 1 -13.752 -6.983 9.922 1.00 0.00 C HETATM 5 CD PCA A 1 -14.075 -7.445 11.325 1.00 0.00 C HETATM 6 OE PCA A 1 -14.610 -6.772 12.199 1.00 0.00 O HETATM 7 C PCA A 1 -11.802 -10.183 10.620 1.00 0.00 C HETATM 8 O PCA A 1 -10.809 -9.719 11.189 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.487 -8.107 11.181 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.666 -10.020 9.793 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.711 -7.692 9.609 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.842 -8.243 8.390 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.331 -5.978 9.912 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -14.637 -6.964 9.287 1.00 0.00 H new ATOM 15 N LEU A 2 -11.859 -11.470 10.231 1.00 0.00 N ATOM 16 CA LEU A 2 -10.725 -12.420 10.417 1.00 0.00 C ATOM 17 C LEU A 2 -9.740 -12.367 9.203 1.00 0.00 C ATOM 18 O LEU A 2 -10.131 -12.601 8.055 1.00 0.00 O ATOM 19 CB LEU A 2 -11.320 -13.839 10.644 1.00 0.00 C ATOM 20 CG LEU A 2 -10.320 -14.940 11.096 1.00 0.00 C ATOM 21 CD1 LEU A 2 -9.837 -14.741 12.545 1.00 0.00 C ATOM 22 CD2 LEU A 2 -10.963 -16.331 10.965 1.00 0.00 C ATOM 0 H LEU A 2 -12.676 -11.885 9.784 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.132 -12.141 11.288 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.108 -13.764 11.393 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.792 -14.165 9.717 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.452 -14.862 10.441 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.141 -15.537 12.809 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.336 -13.777 12.632 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.692 -14.768 13.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.252 -17.092 11.285 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.854 -16.381 11.591 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.240 -16.507 9.926 1.00 0.00 H new ATOM 34 N TYR A 3 -8.457 -12.071 9.468 1.00 0.00 N ATOM 35 CA TYR A 3 -7.410 -11.971 8.414 1.00 0.00 C ATOM 36 C TYR A 3 -6.713 -13.345 8.127 1.00 0.00 C ATOM 37 O TYR A 3 -5.981 -13.871 8.972 1.00 0.00 O ATOM 38 CB TYR A 3 -6.435 -10.801 8.758 1.00 0.00 C ATOM 39 CG TYR A 3 -5.614 -10.854 10.068 1.00 0.00 C ATOM 40 CD1 TYR A 3 -6.135 -10.317 11.252 1.00 0.00 C ATOM 41 CD2 TYR A 3 -4.330 -11.410 10.078 1.00 0.00 C ATOM 42 CE1 TYR A 3 -5.390 -10.354 12.430 1.00 0.00 C ATOM 43 CE2 TYR A 3 -3.587 -11.445 11.257 1.00 0.00 C ATOM 44 CZ TYR A 3 -4.118 -10.918 12.430 1.00 0.00 C ATOM 45 OH TYR A 3 -3.381 -10.958 13.584 1.00 0.00 O ATOM 0 H TYR A 3 -8.108 -11.894 10.410 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.878 -11.722 7.462 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.728 -10.711 7.933 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.021 -9.882 8.777 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.119 -9.872 11.253 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.912 -11.814 9.168 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.800 -9.945 13.342 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.599 -11.881 11.260 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.518 -11.386 13.406 1.00 0.00 H new ATOM 55 N GLU A 4 -6.915 -13.917 6.921 1.00 0.00 N ATOM 56 CA GLU A 4 -6.151 -15.113 6.463 1.00 0.00 C ATOM 57 C GLU A 4 -4.722 -14.731 5.949 1.00 0.00 C ATOM 58 O GLU A 4 -4.552 -13.883 5.067 1.00 0.00 O ATOM 59 CB GLU A 4 -6.908 -15.898 5.350 1.00 0.00 C ATOM 60 CG GLU A 4 -8.050 -16.834 5.824 1.00 0.00 C ATOM 61 CD GLU A 4 -8.463 -17.877 4.789 1.00 0.00 C ATOM 62 OE1 GLU A 4 -7.870 -18.979 4.767 1.00 0.00 O ATOM 63 OE2 GLU A 4 -9.389 -17.606 3.998 1.00 0.00 O ATOM 0 H GLU A 4 -7.597 -13.576 6.244 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.049 -15.757 7.337 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.326 -15.177 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.182 -16.496 4.799 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.734 -17.344 6.734 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.919 -16.229 6.083 1.00 0.00 H new ATOM 70 N ASN A 5 -3.698 -15.436 6.457 1.00 0.00 N ATOM 71 CA ASN A 5 -2.319 -15.389 5.881 1.00 0.00 C ATOM 72 C ASN A 5 -2.124 -16.149 4.513 1.00 0.00 C ATOM 73 O ASN A 5 -1.226 -15.785 3.750 1.00 0.00 O ATOM 74 CB ASN A 5 -1.365 -15.898 7.001 1.00 0.00 C ATOM 75 CG ASN A 5 0.124 -15.562 6.846 1.00 0.00 C ATOM 76 OD1 ASN A 5 0.650 -14.656 7.478 1.00 0.00 O ATOM 77 ND2 ASN A 5 0.864 -16.281 6.038 1.00 0.00 N ATOM 0 H ASN A 5 -3.787 -16.050 7.267 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.092 -14.363 5.591 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.708 -15.490 7.951 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.464 -16.982 7.065 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.860 -16.081 5.945 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.444 -17.041 5.502 1.00 0.00 H new ATOM 84 N LYS A 6 -2.902 -17.210 4.217 1.00 0.00 N ATOM 85 CA LYS A 6 -2.835 -17.940 2.920 1.00 0.00 C ATOM 86 C LYS A 6 -3.884 -17.361 1.895 1.00 0.00 C ATOM 87 O LYS A 6 -5.053 -17.226 2.277 1.00 0.00 O ATOM 88 CB LYS A 6 -3.074 -19.462 3.148 1.00 0.00 C ATOM 89 CG LYS A 6 -1.939 -20.275 3.825 1.00 0.00 C ATOM 90 CD LYS A 6 -1.924 -20.196 5.368 1.00 0.00 C ATOM 91 CE LYS A 6 -0.850 -21.107 5.986 1.00 0.00 C ATOM 92 NZ LYS A 6 -0.890 -21.009 7.471 1.00 0.00 N ATOM 0 H LYS A 6 -3.594 -17.589 4.863 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.840 -17.802 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.974 -19.574 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.282 -19.918 2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.032 -21.320 3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.980 -19.920 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.745 -19.166 5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.903 -20.478 5.754 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.016 -22.139 5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.136 -20.819 5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.161 -21.628 7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.711 -20.026 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.826 -21.305 7.813 1.00 0.00 H new ATOM 106 N PRO A 7 -3.559 -17.036 0.605 1.00 0.00 N ATOM 107 CA PRO A 7 -4.526 -16.385 -0.325 1.00 0.00 C ATOM 108 C PRO A 7 -5.664 -17.319 -0.859 1.00 0.00 C ATOM 109 O PRO A 7 -5.416 -18.304 -1.562 1.00 0.00 O ATOM 110 CB PRO A 7 -3.594 -15.847 -1.431 1.00 0.00 C ATOM 111 CG PRO A 7 -2.380 -16.778 -1.424 1.00 0.00 C ATOM 112 CD PRO A 7 -2.192 -17.126 0.052 1.00 0.00 C ATOM 0 HA PRO A 7 -5.119 -15.613 0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.090 -15.855 -2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.301 -14.816 -1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.557 -17.670 -2.025 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.498 -16.287 -1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.773 -18.124 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.513 -16.430 0.545 1.00 0.00 H new ATOM 120 N ARG A 8 -6.918 -16.978 -0.522 1.00 0.00 N ATOM 121 CA ARG A 8 -8.119 -17.775 -0.901 1.00 0.00 C ATOM 122 C ARG A 8 -9.081 -16.922 -1.790 1.00 0.00 C ATOM 123 O ARG A 8 -9.489 -15.821 -1.405 1.00 0.00 O ATOM 124 CB ARG A 8 -8.834 -18.264 0.393 1.00 0.00 C ATOM 125 CG ARG A 8 -8.077 -19.308 1.257 1.00 0.00 C ATOM 126 CD ARG A 8 -7.954 -20.731 0.666 1.00 0.00 C ATOM 127 NE ARG A 8 -9.253 -21.471 0.642 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.781 -22.139 1.671 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.245 -22.172 2.867 1.00 0.00 N ATOM 130 NH2 ARG A 8 -10.893 -22.788 1.478 1.00 0.00 N ATOM 0 H ARG A 8 -7.139 -16.143 0.021 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.815 -18.643 -1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.042 -17.394 1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.796 -18.691 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.073 -18.930 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.579 -19.381 2.222 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.562 -20.664 -0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.230 -21.299 1.250 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.779 -21.465 -0.232 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.377 -21.669 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.696 -22.701 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.337 -22.777 0.560 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.320 -23.307 2.245 1.00 0.00 H new ATOM 144 N ARG A 9 -9.473 -17.443 -2.969 1.00 0.00 N ATOM 145 CA ARG A 9 -10.463 -16.767 -3.859 1.00 0.00 C ATOM 146 C ARG A 9 -11.940 -17.119 -3.443 1.00 0.00 C ATOM 147 O ARG A 9 -12.301 -18.297 -3.556 1.00 0.00 O ATOM 148 CB ARG A 9 -10.205 -17.156 -5.342 1.00 0.00 C ATOM 149 CG ARG A 9 -8.924 -16.560 -5.975 1.00 0.00 C ATOM 150 CD ARG A 9 -8.763 -16.973 -7.449 1.00 0.00 C ATOM 151 NE ARG A 9 -7.530 -16.354 -8.006 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.045 -16.567 -9.230 1.00 0.00 C ATOM 153 NH1 ARG A 9 -7.609 -17.363 -10.106 1.00 0.00 N ATOM 154 NH2 ARG A 9 -5.952 -15.951 -9.577 1.00 0.00 N ATOM 0 H ARG A 9 -9.125 -18.329 -3.335 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.336 -15.690 -3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.151 -18.243 -5.410 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.063 -16.842 -5.936 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.957 -15.473 -5.905 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.053 -16.890 -5.409 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.706 -18.059 -7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.633 -16.656 -8.024 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.013 -15.714 -7.402 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.467 -17.860 -9.866 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.190 -17.485 -11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.489 -15.324 -8.919 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.559 -16.095 -10.507 1.00 0.00 H new ATOM 168 N PRO A 10 -12.830 -16.180 -2.993 1.00 0.00 N ATOM 169 CA PRO A 10 -14.218 -16.532 -2.567 1.00 0.00 C ATOM 170 C PRO A 10 -15.230 -16.932 -3.692 1.00 0.00 C ATOM 171 O PRO A 10 -15.976 -17.898 -3.515 1.00 0.00 O ATOM 172 CB PRO A 10 -14.628 -15.292 -1.745 1.00 0.00 C ATOM 173 CG PRO A 10 -13.811 -14.134 -2.319 1.00 0.00 C ATOM 174 CD PRO A 10 -12.478 -14.771 -2.714 1.00 0.00 C ATOM 0 HA PRO A 10 -14.238 -17.466 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.697 -15.099 -1.832 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.415 -15.435 -0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.308 -13.685 -3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.671 -13.343 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.046 -14.286 -3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.744 -14.693 -1.912 1.00 0.00 H new ATOM 182 N TYR A 11 -15.267 -16.209 -4.827 1.00 0.00 N ATOM 183 CA TYR A 11 -16.137 -16.553 -5.984 1.00 0.00 C ATOM 184 C TYR A 11 -15.433 -17.558 -6.957 1.00 0.00 C ATOM 185 O TYR A 11 -14.569 -17.185 -7.756 1.00 0.00 O ATOM 186 CB TYR A 11 -16.691 -15.255 -6.649 1.00 0.00 C ATOM 187 CG TYR A 11 -15.707 -14.279 -7.329 1.00 0.00 C ATOM 188 CD1 TYR A 11 -15.067 -13.281 -6.584 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.456 -14.373 -8.703 1.00 0.00 C ATOM 190 CE1 TYR A 11 -14.174 -12.407 -7.201 1.00 0.00 C ATOM 191 CE2 TYR A 11 -14.562 -13.499 -9.318 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.922 -12.518 -8.565 1.00 0.00 C ATOM 193 OH TYR A 11 -13.043 -11.657 -9.165 1.00 0.00 O ATOM 0 H TYR A 11 -14.701 -15.373 -4.975 1.00 0.00 H new ATOM 0 HA TYR A 11 -17.014 -17.097 -5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.424 -15.557 -7.397 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.229 -14.697 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.266 -13.188 -5.527 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.958 -15.128 -9.290 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.678 -11.643 -6.621 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.366 -13.582 -10.377 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.978 -11.868 -10.120 1.00 0.00 H new ATOM 203 N ILE A 12 -15.807 -18.844 -6.873 1.00 0.00 N ATOM 204 CA ILE A 12 -15.302 -19.915 -7.789 1.00 0.00 C ATOM 205 C ILE A 12 -16.506 -20.817 -8.229 1.00 0.00 C ATOM 206 O ILE A 12 -17.277 -21.295 -7.389 1.00 0.00 O ATOM 207 CB ILE A 12 -14.088 -20.736 -7.213 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.318 -21.373 -5.809 1.00 0.00 C ATOM 209 CG2 ILE A 12 -12.778 -19.904 -7.230 1.00 0.00 C ATOM 210 CD1 ILE A 12 -13.337 -22.499 -5.433 1.00 0.00 C ATOM 0 H ILE A 12 -16.467 -19.185 -6.174 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.879 -19.433 -8.670 1.00 0.00 H new ATOM 0 HB ILE A 12 -13.991 -21.581 -7.895 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -14.251 -20.588 -5.056 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -15.333 -21.768 -5.769 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -11.962 -20.502 -6.825 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -12.543 -19.616 -8.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -12.908 -19.009 -6.622 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.580 -22.876 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -13.417 -23.309 -6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -12.319 -22.110 -5.435 1.00 0.00 H new ATOM 222 N LEU A 13 -16.662 -21.029 -9.549 1.00 0.00 N ATOM 223 CA LEU A 13 -17.746 -21.873 -10.128 1.00 0.00 C ATOM 224 C LEU A 13 -17.157 -23.197 -10.697 1.00 0.00 C ATOM 225 O LEU A 13 -17.621 -24.287 -10.287 1.00 0.00 O ATOM 226 CB LEU A 13 -18.510 -21.078 -11.230 1.00 0.00 C ATOM 227 CG LEU A 13 -19.334 -19.836 -10.789 1.00 0.00 C ATOM 228 CD1 LEU A 13 -19.805 -19.041 -12.020 1.00 0.00 C ATOM 229 CD2 LEU A 13 -20.558 -20.210 -9.931 1.00 0.00 C ATOM 230 OXT LEU A 13 -16.243 -23.158 -11.558 1.00 0.00 O ATOM 0 H LEU A 13 -16.044 -20.624 -10.252 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.454 -22.133 -9.341 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -17.782 -20.750 -11.972 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -19.188 -21.769 -11.732 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.671 -19.225 -10.177 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.381 -18.174 -11.695 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -18.939 -18.708 -12.591 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.430 -19.677 -12.647 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.097 -19.305 -9.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.218 -20.863 -10.503 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -20.227 -20.728 -9.031 1.00 0.00 H new TER 243 LEU A 13