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 4.151 -1.696 4.775 1.00 0.00 N HETATM 2 CA PCA A 1 3.114 -2.498 4.107 1.00 0.00 C HETATM 3 CB PCA A 1 3.191 -3.815 4.911 1.00 0.00 C HETATM 4 CG PCA A 1 4.613 -3.841 5.494 1.00 0.00 C HETATM 5 CD PCA A 1 4.972 -2.373 5.538 1.00 0.00 C HETATM 6 OE PCA A 1 5.874 -1.872 6.200 1.00 0.00 O HETATM 7 C PCA A 1 1.703 -1.839 4.074 1.00 0.00 C HETATM 8 O PCA A 1 1.179 -1.410 5.106 1.00 0.00 O HETATM 0 H2 PCA A 1 5.056 -2.209 4.751 1.00 0.00 H new HETATM 0 HA PCA A 1 3.284 -2.628 3.038 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.440 -3.840 5.701 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.010 -4.679 4.272 1.00 0.00 H new HETATM 0 HG2 PCA A 1 4.638 -4.295 6.485 1.00 0.00 H new HETATM 0 HG3 PCA A 1 5.299 -4.409 4.866 1.00 0.00 H new ATOM 15 N LEU A 2 1.088 -1.771 2.879 1.00 0.00 N ATOM 16 CA LEU A 2 -0.287 -1.200 2.696 1.00 0.00 C ATOM 17 C LEU A 2 -1.266 -2.093 1.863 1.00 0.00 C ATOM 18 O LEU A 2 -2.421 -2.254 2.268 1.00 0.00 O ATOM 19 CB LEU A 2 -0.205 0.296 2.264 1.00 0.00 C ATOM 20 CG LEU A 2 0.335 0.653 0.846 1.00 0.00 C ATOM 21 CD1 LEU A 2 -0.793 0.766 -0.199 1.00 0.00 C ATOM 22 CD2 LEU A 2 1.108 1.984 0.867 1.00 0.00 C ATOM 0 H LEU A 2 1.513 -2.103 2.013 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.775 -1.212 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.207 0.716 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.420 0.813 2.992 1.00 0.00 H new ATOM 0 HG LEU A 2 0.999 -0.164 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.366 1.016 -1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.321 -0.185 -0.269 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.491 1.547 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.473 2.208 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.446 2.784 1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.952 1.904 1.551 1.00 0.00 H new ATOM 34 N TYR A 3 -0.843 -2.673 0.721 1.00 0.00 N ATOM 35 CA TYR A 3 -1.697 -3.572 -0.105 1.00 0.00 C ATOM 36 C TYR A 3 -1.571 -5.065 0.353 1.00 0.00 C ATOM 37 O TYR A 3 -0.616 -5.767 0.010 1.00 0.00 O ATOM 38 CB TYR A 3 -1.444 -3.305 -1.622 1.00 0.00 C ATOM 39 CG TYR A 3 -0.037 -3.546 -2.212 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.925 -2.528 -2.190 1.00 0.00 C ATOM 41 CD2 TYR A 3 0.282 -4.774 -2.802 1.00 0.00 C ATOM 42 CE1 TYR A 3 2.190 -2.744 -2.733 1.00 0.00 C ATOM 43 CE2 TYR A 3 1.547 -4.988 -3.345 1.00 0.00 C ATOM 44 CZ TYR A 3 2.499 -3.973 -3.309 1.00 0.00 C ATOM 45 OH TYR A 3 3.740 -4.192 -3.845 1.00 0.00 O ATOM 0 H TYR A 3 0.094 -2.537 0.341 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.750 -3.342 0.057 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.144 -3.923 -2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.707 -2.266 -1.819 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.685 -1.571 -1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.457 -5.561 -2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.930 -1.958 -2.707 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.789 -5.940 -3.793 1.00 0.00 H new ATOM 0 HH TYR A 3 3.785 -5.103 -4.204 1.00 0.00 H new ATOM 55 N GLU A 4 -2.546 -5.543 1.148 1.00 0.00 N ATOM 56 CA GLU A 4 -2.537 -6.929 1.693 1.00 0.00 C ATOM 57 C GLU A 4 -3.189 -7.941 0.690 1.00 0.00 C ATOM 58 O GLU A 4 -4.412 -7.975 0.505 1.00 0.00 O ATOM 59 CB GLU A 4 -3.236 -6.889 3.078 1.00 0.00 C ATOM 60 CG GLU A 4 -3.103 -8.195 3.905 1.00 0.00 C ATOM 61 CD GLU A 4 -3.900 -8.186 5.198 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.085 -8.585 5.171 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.340 -7.802 6.246 1.00 0.00 O ATOM 0 H GLU A 4 -3.357 -4.993 1.433 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.518 -7.292 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.821 -6.064 3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.294 -6.674 2.930 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.430 -9.036 3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.051 -8.361 4.139 1.00 0.00 H new ATOM 70 N ASN A 5 -2.357 -8.778 0.045 1.00 0.00 N ATOM 71 CA ASN A 5 -2.832 -9.773 -0.958 1.00 0.00 C ATOM 72 C ASN A 5 -3.424 -11.054 -0.281 1.00 0.00 C ATOM 73 O ASN A 5 -2.705 -11.841 0.344 1.00 0.00 O ATOM 74 CB ASN A 5 -1.671 -10.133 -1.928 1.00 0.00 C ATOM 75 CG ASN A 5 -1.219 -9.013 -2.876 1.00 0.00 C ATOM 76 OD1 ASN A 5 -0.267 -8.287 -2.617 1.00 0.00 O ATOM 77 ND2 ASN A 5 -1.870 -8.841 -4.002 1.00 0.00 N ATOM 0 H ASN A 5 -1.348 -8.792 0.195 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.644 -9.321 -1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.813 -10.450 -1.335 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.977 -10.990 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.582 -8.109 -4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.664 -9.440 -4.228 1.00 0.00 H new ATOM 84 N LYS A 6 -4.743 -11.267 -0.433 1.00 0.00 N ATOM 85 CA LYS A 6 -5.451 -12.434 0.166 1.00 0.00 C ATOM 86 C LYS A 6 -5.290 -13.735 -0.708 1.00 0.00 C ATOM 87 O LYS A 6 -5.699 -13.698 -1.875 1.00 0.00 O ATOM 88 CB LYS A 6 -6.954 -12.078 0.351 1.00 0.00 C ATOM 89 CG LYS A 6 -7.257 -11.004 1.424 1.00 0.00 C ATOM 90 CD LYS A 6 -8.763 -10.689 1.528 1.00 0.00 C ATOM 91 CE LYS A 6 -9.051 -9.613 2.591 1.00 0.00 C ATOM 92 NZ LYS A 6 -10.510 -9.323 2.635 1.00 0.00 N ATOM 0 H LYS A 6 -5.352 -10.647 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.001 -12.649 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.348 -11.733 -0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.496 -12.988 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.892 -11.348 2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.713 -10.091 1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.131 -10.351 0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.308 -11.600 1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.709 -9.954 3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.497 -8.703 2.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.698 -8.596 3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.824 -8.979 1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.029 -10.191 2.876 1.00 0.00 H new ATOM 106 N PRO A 7 -4.749 -14.896 -0.222 1.00 0.00 N ATOM 107 CA PRO A 7 -4.515 -16.093 -1.085 1.00 0.00 C ATOM 108 C PRO A 7 -5.761 -16.906 -1.572 1.00 0.00 C ATOM 109 O PRO A 7 -5.767 -17.363 -2.718 1.00 0.00 O ATOM 110 CB PRO A 7 -3.519 -16.913 -0.238 1.00 0.00 C ATOM 111 CG PRO A 7 -3.787 -16.509 1.213 1.00 0.00 C ATOM 112 CD PRO A 7 -4.158 -15.029 1.126 1.00 0.00 C ATOM 0 HA PRO A 7 -4.146 -15.793 -2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.670 -17.983 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.490 -16.695 -0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.595 -17.097 1.648 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.908 -16.663 1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.867 -14.747 1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.284 -14.389 1.245 1.00 0.00 H new ATOM 120 N ARG A 8 -6.798 -17.101 -0.733 1.00 0.00 N ATOM 121 CA ARG A 8 -8.039 -17.820 -1.139 1.00 0.00 C ATOM 122 C ARG A 8 -9.049 -16.912 -1.918 1.00 0.00 C ATOM 123 O ARG A 8 -9.409 -15.818 -1.470 1.00 0.00 O ATOM 124 CB ARG A 8 -8.671 -18.554 0.079 1.00 0.00 C ATOM 125 CG ARG A 8 -9.286 -17.697 1.216 1.00 0.00 C ATOM 126 CD ARG A 8 -9.956 -18.569 2.295 1.00 0.00 C ATOM 127 NE ARG A 8 -10.538 -17.703 3.355 1.00 0.00 N ATOM 128 CZ ARG A 8 -11.239 -18.134 4.405 1.00 0.00 C ATOM 129 NH1 ARG A 8 -11.506 -19.397 4.631 1.00 0.00 N ATOM 130 NH2 ARG A 8 -11.684 -17.254 5.255 1.00 0.00 N ATOM 0 H ARG A 8 -6.808 -16.773 0.233 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.756 -18.585 -1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.452 -19.214 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.903 -19.189 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.506 -17.088 1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.021 -17.010 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.736 -19.183 1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.225 -19.250 2.730 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.389 -16.697 3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.172 -20.112 3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.048 -19.665 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.494 -16.263 5.109 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.223 -17.556 6.067 1.00 0.00 H new ATOM 144 N ARG A 9 -9.530 -17.397 -3.077 1.00 0.00 N ATOM 145 CA ARG A 9 -10.542 -16.676 -3.900 1.00 0.00 C ATOM 146 C ARG A 9 -11.999 -16.897 -3.347 1.00 0.00 C ATOM 147 O ARG A 9 -12.392 -18.062 -3.210 1.00 0.00 O ATOM 148 CB ARG A 9 -10.448 -17.158 -5.376 1.00 0.00 C ATOM 149 CG ARG A 9 -9.148 -16.781 -6.135 1.00 0.00 C ATOM 150 CD ARG A 9 -9.069 -17.350 -7.569 1.00 0.00 C ATOM 151 NE ARG A 9 -10.002 -16.665 -8.512 1.00 0.00 N ATOM 152 CZ ARG A 9 -9.687 -15.659 -9.330 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.504 -15.096 -9.373 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.607 -15.204 -10.128 1.00 0.00 N ATOM 0 H ARG A 9 -9.238 -18.290 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.329 -15.608 -3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.551 -18.243 -5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.297 -16.750 -5.925 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.069 -15.695 -6.181 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.290 -17.139 -5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.048 -17.252 -7.939 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.299 -18.415 -7.546 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.967 -16.996 -8.533 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.760 -15.424 -8.757 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.327 -14.330 -10.022 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.540 -15.615 -10.118 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.396 -14.436 -10.765 1.00 0.00 H new ATOM 168 N PRO A 10 -12.845 -15.864 -3.045 1.00 0.00 N ATOM 169 CA PRO A 10 -14.229 -16.087 -2.528 1.00 0.00 C ATOM 170 C PRO A 10 -15.278 -16.698 -3.519 1.00 0.00 C ATOM 171 O PRO A 10 -16.075 -17.544 -3.107 1.00 0.00 O ATOM 172 CB PRO A 10 -14.598 -14.688 -1.995 1.00 0.00 C ATOM 173 CG PRO A 10 -13.783 -13.704 -2.838 1.00 0.00 C ATOM 174 CD PRO A 10 -12.470 -14.437 -3.118 1.00 0.00 C ATOM 0 HA PRO A 10 -14.250 -16.877 -1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.667 -14.499 -2.094 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.355 -14.594 -0.937 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.301 -13.450 -3.763 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.610 -12.771 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.067 -14.178 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.706 -14.185 -2.383 1.00 0.00 H new ATOM 182 N TYR A 11 -15.282 -16.284 -4.799 1.00 0.00 N ATOM 183 CA TYR A 11 -16.129 -16.905 -5.854 1.00 0.00 C ATOM 184 C TYR A 11 -15.407 -18.108 -6.549 1.00 0.00 C ATOM 185 O TYR A 11 -14.283 -17.977 -7.048 1.00 0.00 O ATOM 186 CB TYR A 11 -16.634 -15.811 -6.843 1.00 0.00 C ATOM 187 CG TYR A 11 -15.607 -15.096 -7.747 1.00 0.00 C ATOM 188 CD1 TYR A 11 -14.965 -13.932 -7.310 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.326 -15.595 -9.023 1.00 0.00 C ATOM 190 CE1 TYR A 11 -14.053 -13.279 -8.137 1.00 0.00 C ATOM 191 CE2 TYR A 11 -14.411 -14.944 -9.848 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.780 -13.784 -9.406 1.00 0.00 C ATOM 193 OH TYR A 11 -12.899 -13.132 -10.227 1.00 0.00 O ATOM 0 H TYR A 11 -14.705 -15.515 -5.138 1.00 0.00 H new ATOM 0 HA TYR A 11 -17.013 -17.344 -5.391 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.381 -16.271 -7.491 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.146 -15.048 -6.258 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.177 -13.538 -6.327 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.821 -16.490 -9.371 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.558 -12.382 -7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.191 -15.339 -10.829 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.822 -13.617 -11.075 1.00 0.00 H new ATOM 203 N ILE A 12 -16.076 -19.273 -6.598 1.00 0.00 N ATOM 204 CA ILE A 12 -15.571 -20.476 -7.327 1.00 0.00 C ATOM 205 C ILE A 12 -16.103 -20.473 -8.803 1.00 0.00 C ATOM 206 O ILE A 12 -17.298 -20.670 -9.046 1.00 0.00 O ATOM 207 CB ILE A 12 -15.836 -21.778 -6.486 1.00 0.00 C ATOM 208 CG1 ILE A 12 -15.060 -23.004 -7.053 1.00 0.00 C ATOM 209 CG2 ILE A 12 -17.332 -22.134 -6.263 1.00 0.00 C ATOM 210 CD1 ILE A 12 -14.837 -24.154 -6.053 1.00 0.00 C ATOM 0 H ILE A 12 -16.976 -19.419 -6.141 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.486 -20.449 -7.432 1.00 0.00 H new ATOM 0 HB ILE A 12 -15.448 -21.532 -5.497 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.604 -23.392 -7.914 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -14.090 -22.665 -7.415 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.405 -23.047 -5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -17.825 -21.319 -5.733 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -17.818 -22.286 -7.227 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -14.289 -24.960 -6.541 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -14.263 -23.789 -5.201 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -15.801 -24.528 -5.708 1.00 0.00 H new ATOM 222 N LEU A 13 -15.203 -20.210 -9.767 1.00 0.00 N ATOM 223 CA LEU A 13 -15.525 -20.182 -11.222 1.00 0.00 C ATOM 224 C LEU A 13 -14.838 -21.393 -11.920 1.00 0.00 C ATOM 225 O LEU A 13 -15.555 -22.242 -12.498 1.00 0.00 O ATOM 226 CB LEU A 13 -15.084 -18.788 -11.775 1.00 0.00 C ATOM 227 CG LEU A 13 -15.572 -18.312 -13.173 1.00 0.00 C ATOM 228 CD1 LEU A 13 -15.044 -19.158 -14.344 1.00 0.00 C ATOM 229 CD2 LEU A 13 -17.103 -18.177 -13.260 1.00 0.00 C ATOM 230 OXT LEU A 13 -13.585 -21.496 -11.902 1.00 0.00 O ATOM 0 H LEU A 13 -14.223 -20.008 -9.567 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.591 -20.290 -11.420 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.399 -18.038 -11.050 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -13.994 -18.777 -11.792 1.00 0.00 H new ATOM 0 HG LEU A 13 -15.136 -17.319 -13.278 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -15.430 -18.761 -15.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.955 -19.123 -14.356 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -15.373 -20.190 -14.224 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -17.383 -17.842 -14.259 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.565 -19.143 -13.059 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -17.447 -17.450 -12.524 1.00 0.00 H new TER 243 LEU A 13