USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 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+ 156:sc= 1.08 (180deg=0.176) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 9.634 -32.074 1.805 1.00 0.00 N HETATM 2 CA PCA A 1 8.342 -31.539 1.342 1.00 0.00 C HETATM 3 CB PCA A 1 7.359 -32.215 2.327 1.00 0.00 C HETATM 4 CG PCA A 1 8.208 -32.673 3.524 1.00 0.00 C HETATM 5 CD PCA A 1 9.610 -32.683 2.964 1.00 0.00 C HETATM 6 OE PCA A 1 10.596 -33.170 3.508 1.00 0.00 O HETATM 7 C PCA A 1 8.281 -29.978 1.327 1.00 0.00 C HETATM 8 O PCA A 1 8.508 -29.319 2.347 1.00 0.00 O HETATM 0 H2 PCA A 1 9.605 -33.113 1.790 1.00 0.00 H new HETATM 0 HA PCA A 1 8.117 -31.760 0.298 1.00 0.00 H new HETATM 0 HB2 PCA A 1 6.582 -31.519 2.643 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.857 -33.061 1.858 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.116 -31.990 4.369 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.908 -33.659 3.877 1.00 0.00 H new ATOM 15 N LEU A 2 7.957 -29.389 0.162 1.00 0.00 N ATOM 16 CA LEU A 2 7.839 -27.911 0.005 1.00 0.00 C ATOM 17 C LEU A 2 6.412 -27.378 0.373 1.00 0.00 C ATOM 18 O LEU A 2 5.393 -28.016 0.088 1.00 0.00 O ATOM 19 CB LEU A 2 8.249 -27.577 -1.461 1.00 0.00 C ATOM 20 CG LEU A 2 8.449 -26.078 -1.819 1.00 0.00 C ATOM 21 CD1 LEU A 2 9.672 -25.457 -1.118 1.00 0.00 C ATOM 22 CD2 LEU A 2 8.604 -25.910 -3.340 1.00 0.00 C ATOM 0 H LEU A 2 7.769 -29.910 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 2 8.501 -27.402 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.178 -28.103 -1.680 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.487 -27.984 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 2 7.561 -25.554 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.763 -24.409 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.547 -25.528 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.573 -25.994 -1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.743 -24.855 -3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.470 -26.476 -3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.708 -26.279 -3.840 1.00 0.00 H new ATOM 34 N TYR A 3 6.344 -26.176 0.975 1.00 0.00 N ATOM 35 CA TYR A 3 5.055 -25.503 1.294 1.00 0.00 C ATOM 36 C TYR A 3 4.383 -24.873 0.025 1.00 0.00 C ATOM 37 O TYR A 3 4.910 -23.925 -0.569 1.00 0.00 O ATOM 38 CB TYR A 3 5.347 -24.455 2.409 1.00 0.00 C ATOM 39 CG TYR A 3 4.103 -23.761 2.998 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.419 -24.332 4.077 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.637 -22.561 2.448 1.00 0.00 C ATOM 42 CE1 TYR A 3 2.284 -23.711 4.597 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.499 -21.945 2.965 1.00 0.00 C ATOM 44 CZ TYR A 3 1.826 -22.519 4.040 1.00 0.00 C ATOM 45 OH TYR A 3 0.714 -21.906 4.550 1.00 0.00 O ATOM 0 H TYR A 3 7.167 -25.642 1.255 1.00 0.00 H new ATOM 0 HA TYR A 3 4.326 -26.229 1.653 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.885 -24.949 3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 3 6.011 -23.692 2.003 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.772 -25.257 4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.162 -22.110 1.619 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.760 -24.154 5.431 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.139 -21.023 2.532 1.00 0.00 H new ATOM 0 HH TYR A 3 0.533 -21.085 4.046 1.00 0.00 H new ATOM 55 N GLU A 4 3.190 -25.369 -0.343 1.00 0.00 N ATOM 56 CA GLU A 4 2.379 -24.786 -1.444 1.00 0.00 C ATOM 57 C GLU A 4 1.486 -23.602 -0.942 1.00 0.00 C ATOM 58 O GLU A 4 0.476 -23.803 -0.257 1.00 0.00 O ATOM 59 CB GLU A 4 1.498 -25.889 -2.091 1.00 0.00 C ATOM 60 CG GLU A 4 2.233 -26.923 -2.980 1.00 0.00 C ATOM 61 CD GLU A 4 1.280 -27.807 -3.766 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.858 -27.390 -4.868 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.918 -28.895 -3.282 1.00 0.00 O ATOM 0 H GLU A 4 2.757 -26.177 0.104 1.00 0.00 H new ATOM 0 HA GLU A 4 3.065 -24.385 -2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.984 -26.427 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.731 -25.404 -2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.889 -26.397 -3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.868 -27.549 -2.353 1.00 0.00 H new ATOM 70 N ASN A 5 1.820 -22.364 -1.348 1.00 0.00 N ATOM 71 CA ASN A 5 0.977 -21.171 -1.055 1.00 0.00 C ATOM 72 C ASN A 5 -0.202 -21.048 -2.083 1.00 0.00 C ATOM 73 O ASN A 5 -0.046 -20.476 -3.166 1.00 0.00 O ATOM 74 CB ASN A 5 1.922 -19.939 -1.011 1.00 0.00 C ATOM 75 CG ASN A 5 1.274 -18.658 -0.474 1.00 0.00 C ATOM 76 OD1 ASN A 5 1.223 -18.412 0.725 1.00 0.00 O ATOM 77 ND2 ASN A 5 0.748 -17.815 -1.330 1.00 0.00 N ATOM 0 H ASN A 5 2.665 -22.155 -1.880 1.00 0.00 H new ATOM 0 HA ASN A 5 0.481 -21.254 -0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.785 -20.181 -0.391 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.295 -19.748 -2.017 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.300 -16.962 -0.996 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.787 -18.013 -2.330 1.00 0.00 H new ATOM 84 N LYS A 6 -1.379 -21.587 -1.723 1.00 0.00 N ATOM 85 CA LYS A 6 -2.593 -21.562 -2.590 1.00 0.00 C ATOM 86 C LYS A 6 -3.457 -20.270 -2.328 1.00 0.00 C ATOM 87 O LYS A 6 -3.967 -20.139 -1.208 1.00 0.00 O ATOM 88 CB LYS A 6 -3.413 -22.863 -2.336 1.00 0.00 C ATOM 89 CG LYS A 6 -2.784 -24.192 -2.830 1.00 0.00 C ATOM 90 CD LYS A 6 -2.950 -24.444 -4.350 1.00 0.00 C ATOM 91 CE LYS A 6 -2.225 -25.706 -4.863 1.00 0.00 C ATOM 92 NZ LYS A 6 -0.785 -25.423 -5.103 1.00 0.00 N ATOM 0 H LYS A 6 -1.527 -22.053 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.293 -21.525 -3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.591 -22.949 -1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.387 -22.750 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.722 -24.191 -2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.235 -25.020 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.012 -24.530 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.576 -23.577 -4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.326 -26.511 -4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.692 -26.050 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.243 -26.309 -5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.666 -25.004 -6.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.437 -24.758 -4.383 1.00 0.00 H new ATOM 106 N PRO A 7 -3.679 -19.312 -3.285 1.00 0.00 N ATOM 107 CA PRO A 7 -4.479 -18.077 -3.026 1.00 0.00 C ATOM 108 C PRO A 7 -5.974 -18.264 -2.605 1.00 0.00 C ATOM 109 O PRO A 7 -6.733 -18.994 -3.249 1.00 0.00 O ATOM 110 CB PRO A 7 -4.359 -17.311 -4.360 1.00 0.00 C ATOM 111 CG PRO A 7 -3.049 -17.796 -4.978 1.00 0.00 C ATOM 112 CD PRO A 7 -2.989 -19.273 -4.593 1.00 0.00 C ATOM 0 HA PRO A 7 -4.088 -17.563 -2.148 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.205 -17.522 -5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.343 -16.233 -4.196 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.044 -17.664 -6.060 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.194 -17.245 -4.586 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.489 -19.901 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.961 -19.627 -4.516 1.00 0.00 H new ATOM 120 N ARG A 8 -6.396 -17.571 -1.533 1.00 0.00 N ATOM 121 CA ARG A 8 -7.790 -17.658 -1.012 1.00 0.00 C ATOM 122 C ARG A 8 -8.714 -16.585 -1.677 1.00 0.00 C ATOM 123 O ARG A 8 -8.568 -15.381 -1.439 1.00 0.00 O ATOM 124 CB ARG A 8 -7.776 -17.528 0.538 1.00 0.00 C ATOM 125 CG ARG A 8 -7.202 -18.756 1.294 1.00 0.00 C ATOM 126 CD ARG A 8 -7.258 -18.651 2.832 1.00 0.00 C ATOM 127 NE ARG A 8 -6.218 -17.715 3.345 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.012 -17.417 4.628 1.00 0.00 C ATOM 129 NH1 ARG A 8 -6.734 -17.898 5.610 1.00 0.00 N ATOM 130 NH2 ARG A 8 -5.040 -16.603 4.923 1.00 0.00 N ATOM 0 H ARG A 8 -5.796 -16.940 -1.002 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.206 -18.631 -1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.192 -16.648 0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.795 -17.352 0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.751 -19.645 0.984 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.165 -18.900 0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.245 -18.307 3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.113 -19.637 3.272 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.614 -17.265 2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.503 -18.538 5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.527 -17.632 6.573 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.460 -16.211 4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.859 -16.357 5.896 1.00 0.00 H new ATOM 144 N ARG A 9 -9.671 -17.038 -2.505 1.00 0.00 N ATOM 145 CA ARG A 9 -10.675 -16.155 -3.167 1.00 0.00 C ATOM 146 C ARG A 9 -12.123 -16.734 -2.962 1.00 0.00 C ATOM 147 O ARG A 9 -12.310 -17.930 -3.215 1.00 0.00 O ATOM 148 CB ARG A 9 -10.359 -16.030 -4.687 1.00 0.00 C ATOM 149 CG ARG A 9 -9.069 -15.270 -5.090 1.00 0.00 C ATOM 150 CD ARG A 9 -9.124 -13.752 -4.834 1.00 0.00 C ATOM 151 NE ARG A 9 -7.884 -13.118 -5.360 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.654 -11.806 -5.424 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.506 -10.898 -5.016 1.00 0.00 N ATOM 154 NH2 ARG A 9 -6.520 -11.403 -5.919 1.00 0.00 N ATOM 0 H ARG A 9 -9.779 -18.024 -2.741 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.625 -15.165 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.300 -17.036 -5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.204 -15.536 -5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.227 -15.690 -4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.875 -15.442 -6.149 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.000 -13.321 -5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.222 -13.555 -3.766 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.149 -13.739 -5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.404 -11.181 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.272 -9.908 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.835 -12.085 -6.245 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.316 -10.405 -5.981 1.00 0.00 H new ATOM 168 N PRO A 10 -13.188 -15.963 -2.578 1.00 0.00 N ATOM 169 CA PRO A 10 -14.573 -16.520 -2.431 1.00 0.00 C ATOM 170 C PRO A 10 -15.408 -16.854 -3.722 1.00 0.00 C ATOM 171 O PRO A 10 -16.538 -17.333 -3.599 1.00 0.00 O ATOM 172 CB PRO A 10 -15.229 -15.429 -1.559 1.00 0.00 C ATOM 173 CG PRO A 10 -14.542 -14.124 -1.966 1.00 0.00 C ATOM 174 CD PRO A 10 -13.090 -14.535 -2.210 1.00 0.00 C ATOM 0 HA PRO A 10 -14.535 -17.529 -2.019 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -16.304 -15.379 -1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.087 -15.635 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.993 -13.698 -2.862 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.618 -13.371 -1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.636 -13.946 -3.007 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.478 -14.392 -1.319 1.00 0.00 H new ATOM 182 N TYR A 11 -14.875 -16.626 -4.935 1.00 0.00 N ATOM 183 CA TYR A 11 -15.577 -16.919 -6.214 1.00 0.00 C ATOM 184 C TYR A 11 -15.282 -18.374 -6.693 1.00 0.00 C ATOM 185 O TYR A 11 -14.140 -18.722 -7.012 1.00 0.00 O ATOM 186 CB TYR A 11 -15.148 -15.883 -7.293 1.00 0.00 C ATOM 187 CG TYR A 11 -15.737 -14.471 -7.123 1.00 0.00 C ATOM 188 CD1 TYR A 11 -16.991 -14.166 -7.665 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.031 -13.484 -6.427 1.00 0.00 C ATOM 190 CE1 TYR A 11 -17.530 -12.890 -7.513 1.00 0.00 C ATOM 191 CE2 TYR A 11 -15.574 -12.210 -6.274 1.00 0.00 C ATOM 192 CZ TYR A 11 -16.820 -11.914 -6.818 1.00 0.00 C ATOM 193 OH TYR A 11 -17.344 -10.658 -6.669 1.00 0.00 O ATOM 0 H TYR A 11 -13.943 -16.232 -5.065 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.652 -16.839 -6.052 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -14.061 -15.808 -7.288 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -15.437 -16.263 -8.273 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.543 -14.923 -8.203 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.062 -13.710 -6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -18.497 -12.658 -7.934 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.027 -11.452 -5.733 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.720 -10.102 -6.158 1.00 0.00 H new ATOM 203 N ILE A 12 -16.332 -19.209 -6.782 1.00 0.00 N ATOM 204 CA ILE A 12 -16.223 -20.602 -7.316 1.00 0.00 C ATOM 205 C ILE A 12 -16.415 -20.528 -8.872 1.00 0.00 C ATOM 206 O ILE A 12 -17.535 -20.340 -9.357 1.00 0.00 O ATOM 207 CB ILE A 12 -17.224 -21.566 -6.577 1.00 0.00 C ATOM 208 CG1 ILE A 12 -16.982 -21.656 -5.035 1.00 0.00 C ATOM 209 CG2 ILE A 12 -17.194 -23.003 -7.169 1.00 0.00 C ATOM 210 CD1 ILE A 12 -18.167 -22.201 -4.216 1.00 0.00 C ATOM 0 H ILE A 12 -17.276 -18.953 -6.492 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.241 -21.034 -7.121 1.00 0.00 H new ATOM 0 HB ILE A 12 -18.204 -21.119 -6.741 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -16.115 -22.291 -4.856 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -16.731 -20.662 -4.664 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.900 -23.634 -6.629 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -17.471 -22.968 -8.223 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -16.190 -23.416 -7.071 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -17.899 -22.224 -3.160 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -19.034 -21.555 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -18.408 -23.210 -4.551 1.00 0.00 H new ATOM 222 N LEU A 13 -15.308 -20.660 -9.622 1.00 0.00 N ATOM 223 CA LEU A 13 -15.304 -20.571 -11.110 1.00 0.00 C ATOM 224 C LEU A 13 -15.256 -21.986 -11.759 1.00 0.00 C ATOM 225 O LEU A 13 -16.167 -22.312 -12.557 1.00 0.00 O ATOM 226 CB LEU A 13 -14.101 -19.693 -11.570 1.00 0.00 C ATOM 227 CG LEU A 13 -14.105 -18.190 -11.168 1.00 0.00 C ATOM 228 CD1 LEU A 13 -12.735 -17.553 -11.465 1.00 0.00 C ATOM 229 CD2 LEU A 13 -15.203 -17.388 -11.889 1.00 0.00 C ATOM 230 OXT LEU A 13 -14.310 -22.768 -11.492 1.00 0.00 O ATOM 0 H LEU A 13 -14.385 -20.832 -9.223 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.230 -20.102 -11.442 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -13.189 -20.142 -11.177 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.042 -19.749 -12.657 1.00 0.00 H new ATOM 0 HG LEU A 13 -14.313 -18.154 -10.099 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.753 -16.501 -11.179 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.962 -18.071 -10.897 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.519 -17.635 -12.530 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -15.160 -16.346 -11.572 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -15.048 -17.446 -12.966 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -16.180 -17.803 -11.640 1.00 0.00 H new TER 243 LEU A 13