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 -1.059 -27.661 11.194 1.00 0.00 N HETATM 2 CA PCA A 1 -0.318 -28.616 10.350 1.00 0.00 C HETATM 3 CB PCA A 1 -0.997 -29.952 10.733 1.00 0.00 C HETATM 4 CG PCA A 1 -1.617 -29.704 12.118 1.00 0.00 C HETATM 5 CD PCA A 1 -1.761 -28.199 12.160 1.00 0.00 C HETATM 6 OE PCA A 1 -2.429 -27.563 12.967 1.00 0.00 O HETATM 7 C PCA A 1 -0.242 -28.293 8.826 1.00 0.00 C HETATM 8 O PCA A 1 0.860 -28.258 8.272 1.00 0.00 O HETATM 0 H2 PCA A 1 -1.039 -27.983 12.183 1.00 0.00 H new HETATM 0 HA PCA A 1 0.755 -28.605 10.539 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.758 -30.230 10.004 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.274 -30.767 10.765 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.579 -30.205 12.225 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -0.975 -30.071 12.919 1.00 0.00 H new ATOM 15 N LEU A 2 -1.384 -28.061 8.150 1.00 0.00 N ATOM 16 CA LEU A 2 -1.413 -27.681 6.711 1.00 0.00 C ATOM 17 C LEU A 2 -1.320 -26.129 6.545 1.00 0.00 C ATOM 18 O LEU A 2 -2.201 -25.397 7.002 1.00 0.00 O ATOM 19 CB LEU A 2 -2.711 -28.277 6.092 1.00 0.00 C ATOM 20 CG LEU A 2 -2.841 -28.189 4.546 1.00 0.00 C ATOM 21 CD1 LEU A 2 -1.870 -29.137 3.817 1.00 0.00 C ATOM 22 CD2 LEU A 2 -4.281 -28.513 4.114 1.00 0.00 C ATOM 0 H LEU A 2 -2.309 -28.129 8.575 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.550 -28.086 6.182 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.778 -29.326 6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.567 -27.769 6.537 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.584 -27.167 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.002 -29.036 2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.844 -28.881 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.075 -30.166 4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.359 -28.448 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.539 -29.522 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.967 -27.799 4.570 1.00 0.00 H new ATOM 34 N TYR A 3 -0.253 -25.641 5.890 1.00 0.00 N ATOM 35 CA TYR A 3 -0.024 -24.183 5.672 1.00 0.00 C ATOM 36 C TYR A 3 -0.450 -23.730 4.235 1.00 0.00 C ATOM 37 O TYR A 3 0.118 -24.169 3.227 1.00 0.00 O ATOM 38 CB TYR A 3 1.446 -23.821 6.054 1.00 0.00 C ATOM 39 CG TYR A 3 2.607 -24.458 5.256 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.146 -25.688 5.651 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.135 -23.808 4.134 1.00 0.00 C ATOM 42 CE1 TYR A 3 4.184 -26.268 4.924 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.172 -24.390 3.408 1.00 0.00 C ATOM 44 CZ TYR A 3 4.694 -25.619 3.802 1.00 0.00 C ATOM 45 OH TYR A 3 5.710 -26.186 3.081 1.00 0.00 O ATOM 0 H TYR A 3 0.477 -26.233 5.495 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.673 -23.610 6.334 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.549 -22.739 5.977 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.587 -24.081 7.103 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.755 -26.190 6.524 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.737 -22.851 3.830 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.593 -27.220 5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.571 -23.888 2.539 1.00 0.00 H new ATOM 0 HH TYR A 3 5.944 -25.601 2.330 1.00 0.00 H new ATOM 55 N GLU A 4 -1.439 -22.826 4.141 1.00 0.00 N ATOM 56 CA GLU A 4 -1.940 -22.283 2.850 1.00 0.00 C ATOM 57 C GLU A 4 -1.083 -21.075 2.339 1.00 0.00 C ATOM 58 O GLU A 4 -1.300 -19.913 2.694 1.00 0.00 O ATOM 59 CB GLU A 4 -3.470 -21.998 2.951 1.00 0.00 C ATOM 60 CG GLU A 4 -3.996 -21.034 4.056 1.00 0.00 C ATOM 61 CD GLU A 4 -4.185 -21.655 5.434 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.180 -21.838 6.155 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.342 -21.956 5.796 1.00 0.00 O ATOM 0 H GLU A 4 -1.920 -22.445 4.956 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.815 -23.037 2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.793 -21.600 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.973 -22.956 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.301 -20.199 4.146 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.950 -20.621 3.729 1.00 0.00 H new ATOM 70 N ASN A 5 -0.095 -21.368 1.475 1.00 0.00 N ATOM 71 CA ASN A 5 0.816 -20.333 0.895 1.00 0.00 C ATOM 72 C ASN A 5 0.190 -19.318 -0.127 1.00 0.00 C ATOM 73 O ASN A 5 0.502 -18.127 -0.057 1.00 0.00 O ATOM 74 CB ASN A 5 2.118 -21.018 0.387 1.00 0.00 C ATOM 75 CG ASN A 5 1.991 -22.027 -0.767 1.00 0.00 C ATOM 76 OD1 ASN A 5 1.826 -21.674 -1.929 1.00 0.00 O ATOM 77 ND2 ASN A 5 2.060 -23.309 -0.494 1.00 0.00 N ATOM 0 H ASN A 5 0.103 -22.316 1.154 1.00 0.00 H new ATOM 0 HA ASN A 5 1.054 -19.657 1.716 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.809 -20.235 0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.579 -21.530 1.231 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.977 -23.995 -1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.197 -23.619 0.468 1.00 0.00 H new ATOM 84 N LYS A 6 -0.661 -19.770 -1.068 1.00 0.00 N ATOM 85 CA LYS A 6 -1.370 -18.878 -2.030 1.00 0.00 C ATOM 86 C LYS A 6 -2.820 -18.489 -1.546 1.00 0.00 C ATOM 87 O LYS A 6 -3.538 -19.379 -1.073 1.00 0.00 O ATOM 88 CB LYS A 6 -1.327 -19.499 -3.455 1.00 0.00 C ATOM 89 CG LYS A 6 -2.076 -20.835 -3.692 1.00 0.00 C ATOM 90 CD LYS A 6 -1.988 -21.294 -5.163 1.00 0.00 C ATOM 91 CE LYS A 6 -2.688 -22.644 -5.399 1.00 0.00 C ATOM 92 NZ LYS A 6 -2.627 -23.002 -6.842 1.00 0.00 N ATOM 0 H LYS A 6 -0.882 -20.758 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.842 -17.925 -2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.729 -18.763 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.281 -19.651 -3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.656 -21.606 -3.046 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.123 -20.719 -3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.439 -20.537 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.941 -21.375 -5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.209 -23.421 -4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.727 -22.587 -5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.102 -23.915 -6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.103 -22.267 -7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.633 -23.075 -7.140 1.00 0.00 H new ATOM 106 N PRO A 7 -3.313 -17.215 -1.652 1.00 0.00 N ATOM 107 CA PRO A 7 -4.623 -16.810 -1.065 1.00 0.00 C ATOM 108 C PRO A 7 -5.894 -17.346 -1.804 1.00 0.00 C ATOM 109 O PRO A 7 -5.936 -17.476 -3.033 1.00 0.00 O ATOM 110 CB PRO A 7 -4.516 -15.271 -1.074 1.00 0.00 C ATOM 111 CG PRO A 7 -3.572 -14.941 -2.232 1.00 0.00 C ATOM 112 CD PRO A 7 -2.549 -16.075 -2.200 1.00 0.00 C ATOM 0 HA PRO A 7 -4.776 -17.245 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.493 -14.809 -1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.124 -14.898 -0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.102 -14.907 -3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.097 -13.969 -2.097 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.161 -16.293 -3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.694 -15.826 -1.572 1.00 0.00 H new ATOM 120 N ARG A 8 -6.946 -17.637 -1.022 1.00 0.00 N ATOM 121 CA ARG A 8 -8.218 -18.207 -1.546 1.00 0.00 C ATOM 122 C ARG A 8 -9.207 -17.088 -2.009 1.00 0.00 C ATOM 123 O ARG A 8 -9.596 -16.217 -1.224 1.00 0.00 O ATOM 124 CB ARG A 8 -8.860 -19.106 -0.450 1.00 0.00 C ATOM 125 CG ARG A 8 -8.096 -20.422 -0.136 1.00 0.00 C ATOM 126 CD ARG A 8 -8.697 -21.273 1.001 1.00 0.00 C ATOM 127 NE ARG A 8 -9.975 -21.914 0.583 1.00 0.00 N ATOM 128 CZ ARG A 8 -10.661 -22.807 1.296 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.296 -23.221 2.485 1.00 0.00 N ATOM 130 NH2 ARG A 8 -11.753 -23.297 0.783 1.00 0.00 N ATOM 0 H ARG A 8 -6.949 -17.488 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.997 -18.810 -2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.943 -18.526 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.874 -19.359 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.060 -21.028 -1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.067 -20.173 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.983 -22.041 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.872 -20.645 1.874 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.357 -21.647 -0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.445 -22.857 2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.863 -23.907 2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.062 -22.996 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.299 -23.982 1.305 1.00 0.00 H new ATOM 144 N ARG A 9 -9.643 -17.141 -3.280 1.00 0.00 N ATOM 145 CA ARG A 9 -10.661 -16.196 -3.826 1.00 0.00 C ATOM 146 C ARG A 9 -12.123 -16.608 -3.408 1.00 0.00 C ATOM 147 O ARG A 9 -12.504 -17.746 -3.704 1.00 0.00 O ATOM 148 CB ARG A 9 -10.528 -16.126 -5.375 1.00 0.00 C ATOM 149 CG ARG A 9 -9.252 -15.417 -5.894 1.00 0.00 C ATOM 150 CD ARG A 9 -9.169 -15.403 -7.430 1.00 0.00 C ATOM 151 NE ARG A 9 -7.918 -14.708 -7.843 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.429 -14.668 -9.083 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.020 -15.219 -10.114 1.00 0.00 N ATOM 154 NH2 ARG A 9 -6.302 -14.047 -9.281 1.00 0.00 N ATOM 0 H ARG A 9 -9.311 -17.827 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.475 -15.209 -3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.548 -17.141 -5.772 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.400 -15.610 -5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.233 -14.392 -5.523 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.372 -15.918 -5.490 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.178 -16.422 -7.817 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.038 -14.895 -7.849 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.392 -14.222 -7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.904 -15.712 -9.991 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.596 -15.155 -11.039 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.818 -13.608 -8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.904 -14.000 -10.219 1.00 0.00 H new ATOM 168 N PRO A 10 -12.983 -15.747 -2.775 1.00 0.00 N ATOM 169 CA PRO A 10 -14.389 -16.116 -2.413 1.00 0.00 C ATOM 170 C PRO A 10 -15.358 -16.690 -3.497 1.00 0.00 C ATOM 171 O PRO A 10 -16.164 -17.570 -3.183 1.00 0.00 O ATOM 172 CB PRO A 10 -14.919 -14.812 -1.784 1.00 0.00 C ATOM 173 CG PRO A 10 -13.683 -14.124 -1.207 1.00 0.00 C ATOM 174 CD PRO A 10 -12.575 -14.443 -2.209 1.00 0.00 C ATOM 0 HA PRO A 10 -14.359 -16.997 -1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.409 -14.185 -2.529 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.655 -15.019 -1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.835 -13.049 -1.110 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.443 -14.503 -0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.500 -13.677 -2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.601 -14.504 -1.724 1.00 0.00 H new ATOM 182 N TYR A 11 -15.281 -16.210 -4.751 1.00 0.00 N ATOM 183 CA TYR A 11 -16.008 -16.813 -5.901 1.00 0.00 C ATOM 184 C TYR A 11 -15.174 -17.954 -6.576 1.00 0.00 C ATOM 185 O TYR A 11 -14.069 -17.723 -7.080 1.00 0.00 O ATOM 186 CB TYR A 11 -16.478 -15.699 -6.887 1.00 0.00 C ATOM 187 CG TYR A 11 -15.410 -14.860 -7.622 1.00 0.00 C ATOM 188 CD1 TYR A 11 -14.905 -13.692 -7.040 1.00 0.00 C ATOM 189 CD2 TYR A 11 -14.935 -15.259 -8.877 1.00 0.00 C ATOM 190 CE1 TYR A 11 -13.927 -12.945 -7.694 1.00 0.00 C ATOM 191 CE2 TYR A 11 -13.954 -14.514 -9.527 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.451 -13.359 -8.935 1.00 0.00 C ATOM 193 OH TYR A 11 -12.489 -12.628 -9.581 1.00 0.00 O ATOM 0 H TYR A 11 -14.718 -15.398 -5.003 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.911 -17.303 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.106 -16.170 -7.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.113 -15.011 -6.329 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.275 -13.368 -6.079 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.331 -16.149 -9.343 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.539 -12.046 -7.239 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.584 -14.832 -10.490 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.270 -13.058 -10.434 1.00 0.00 H new ATOM 203 N ILE A 12 -15.719 -19.183 -6.593 1.00 0.00 N ATOM 204 CA ILE A 12 -15.112 -20.336 -7.324 1.00 0.00 C ATOM 205 C ILE A 12 -16.063 -20.618 -8.536 1.00 0.00 C ATOM 206 O ILE A 12 -17.118 -21.242 -8.372 1.00 0.00 O ATOM 207 CB ILE A 12 -14.852 -21.574 -6.383 1.00 0.00 C ATOM 208 CG1 ILE A 12 -13.858 -21.319 -5.202 1.00 0.00 C ATOM 209 CG2 ILE A 12 -14.300 -22.786 -7.183 1.00 0.00 C ATOM 210 CD1 ILE A 12 -14.471 -20.689 -3.938 1.00 0.00 C ATOM 0 H ILE A 12 -16.586 -19.416 -6.108 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.112 -20.108 -7.692 1.00 0.00 H new ATOM 0 HB ILE A 12 -15.836 -21.774 -5.958 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -13.399 -22.268 -4.926 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -13.058 -20.670 -5.558 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -14.131 -23.623 -6.505 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -15.021 -23.077 -7.947 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -13.359 -22.510 -7.659 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.695 -20.557 -3.184 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -14.904 -19.720 -4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -15.249 -21.344 -3.546 1.00 0.00 H new ATOM 222 N LEU A 13 -15.690 -20.124 -9.730 1.00 0.00 N ATOM 223 CA LEU A 13 -16.513 -20.243 -10.967 1.00 0.00 C ATOM 224 C LEU A 13 -15.600 -20.649 -12.161 1.00 0.00 C ATOM 225 O LEU A 13 -14.612 -19.936 -12.465 1.00 0.00 O ATOM 226 CB LEU A 13 -17.265 -18.908 -11.259 1.00 0.00 C ATOM 227 CG LEU A 13 -18.386 -18.481 -10.271 1.00 0.00 C ATOM 228 CD1 LEU A 13 -18.826 -17.033 -10.547 1.00 0.00 C ATOM 229 CD2 LEU A 13 -19.613 -19.409 -10.338 1.00 0.00 C ATOM 230 OXT LEU A 13 -15.878 -21.689 -12.804 1.00 0.00 O ATOM 0 H LEU A 13 -14.810 -19.629 -9.874 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.266 -21.018 -10.824 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.526 -18.107 -11.295 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.704 -18.981 -12.254 1.00 0.00 H new ATOM 0 HG LEU A 13 -17.964 -18.556 -9.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -19.611 -16.751 -9.846 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.974 -16.364 -10.425 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -19.205 -16.956 -11.566 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -20.367 -19.067 -9.629 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -20.028 -19.391 -11.346 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.314 -20.427 -10.087 1.00 0.00 H new TER 243 LEU A 13