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 11.301 -25.802 -1.012 1.00 0.00 N HETATM 2 CA PCA A 1 9.870 -25.508 -0.827 1.00 0.00 C HETATM 3 CB PCA A 1 9.465 -25.052 -2.249 1.00 0.00 C HETATM 4 CG PCA A 1 10.553 -25.595 -3.191 1.00 0.00 C HETATM 5 CD PCA A 1 11.708 -25.863 -2.256 1.00 0.00 C HETATM 6 OE PCA A 1 12.860 -26.117 -2.592 1.00 0.00 O HETATM 7 C PCA A 1 9.053 -26.720 -0.275 1.00 0.00 C HETATM 8 O PCA A 1 8.972 -27.773 -0.915 1.00 0.00 O HETATM 0 H2 PCA A 1 11.784 -24.958 -1.380 1.00 0.00 H new HETATM 0 HA PCA A 1 9.664 -24.757 -0.064 1.00 0.00 H new HETATM 0 HB2 PCA A 1 8.484 -25.442 -2.520 1.00 0.00 H new HETATM 0 HB3 PCA A 1 9.404 -23.965 -2.308 1.00 0.00 H new HETATM 0 HG2 PCA A 1 10.229 -26.501 -3.702 1.00 0.00 H new HETATM 0 HG3 PCA A 1 10.817 -24.871 -3.962 1.00 0.00 H new ATOM 15 N LEU A 2 8.441 -26.554 0.911 1.00 0.00 N ATOM 16 CA LEU A 2 7.592 -27.607 1.549 1.00 0.00 C ATOM 17 C LEU A 2 6.120 -27.123 1.763 1.00 0.00 C ATOM 18 O LEU A 2 5.206 -27.692 1.163 1.00 0.00 O ATOM 19 CB LEU A 2 8.323 -28.120 2.827 1.00 0.00 C ATOM 20 CG LEU A 2 7.705 -29.354 3.539 1.00 0.00 C ATOM 21 CD1 LEU A 2 7.836 -30.644 2.707 1.00 0.00 C ATOM 22 CD2 LEU A 2 8.374 -29.571 4.907 1.00 0.00 C ATOM 0 H LEU A 2 8.512 -25.697 1.460 1.00 0.00 H new ATOM 0 HA LEU A 2 7.472 -28.464 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.350 -28.363 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.368 -27.301 3.545 1.00 0.00 H new ATOM 0 HG LEU A 2 6.643 -29.141 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.388 -31.475 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.323 -30.516 1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.890 -30.855 2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.931 -30.439 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.442 -29.739 4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.224 -28.689 5.530 1.00 0.00 H new ATOM 34 N TYR A 3 5.876 -26.096 2.604 1.00 0.00 N ATOM 35 CA TYR A 3 4.513 -25.540 2.831 1.00 0.00 C ATOM 36 C TYR A 3 4.205 -24.389 1.814 1.00 0.00 C ATOM 37 O TYR A 3 4.781 -23.298 1.903 1.00 0.00 O ATOM 38 CB TYR A 3 4.437 -25.091 4.319 1.00 0.00 C ATOM 39 CG TYR A 3 3.025 -24.731 4.818 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.519 -23.440 4.631 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.233 -25.690 5.458 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.238 -23.114 5.068 1.00 0.00 C ATOM 43 CE2 TYR A 3 0.953 -25.361 5.901 1.00 0.00 C ATOM 44 CZ TYR A 3 0.457 -24.076 5.705 1.00 0.00 C ATOM 45 OH TYR A 3 -0.802 -23.760 6.138 1.00 0.00 O ATOM 0 H TYR A 3 6.605 -25.629 3.143 1.00 0.00 H new ATOM 0 HA TYR A 3 3.741 -26.289 2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.835 -25.890 4.945 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.086 -24.226 4.456 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.126 -22.691 4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.615 -26.689 5.609 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.851 -22.118 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.346 -26.104 6.397 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.210 -24.545 6.559 1.00 0.00 H new ATOM 55 N GLU A 4 3.274 -24.628 0.875 1.00 0.00 N ATOM 56 CA GLU A 4 2.819 -23.591 -0.095 1.00 0.00 C ATOM 57 C GLU A 4 1.819 -22.545 0.511 1.00 0.00 C ATOM 58 O GLU A 4 0.948 -22.874 1.323 1.00 0.00 O ATOM 59 CB GLU A 4 2.283 -24.276 -1.383 1.00 0.00 C ATOM 60 CG GLU A 4 0.954 -25.075 -1.283 1.00 0.00 C ATOM 61 CD GLU A 4 0.416 -25.527 -2.630 1.00 0.00 C ATOM 62 OE1 GLU A 4 -0.242 -24.712 -3.312 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.637 -26.697 -3.004 1.00 0.00 O ATOM 0 H GLU A 4 2.814 -25.531 0.759 1.00 0.00 H new ATOM 0 HA GLU A 4 3.687 -22.989 -0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.153 -23.505 -2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.055 -24.955 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.112 -25.949 -0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.204 -24.457 -0.790 1.00 0.00 H new ATOM 70 N ASN A 5 1.952 -21.272 0.096 1.00 0.00 N ATOM 71 CA ASN A 5 1.079 -20.162 0.579 1.00 0.00 C ATOM 72 C ASN A 5 0.378 -19.493 -0.646 1.00 0.00 C ATOM 73 O ASN A 5 0.990 -18.709 -1.381 1.00 0.00 O ATOM 74 CB ASN A 5 1.926 -19.157 1.409 1.00 0.00 C ATOM 75 CG ASN A 5 2.358 -19.652 2.796 1.00 0.00 C ATOM 76 OD1 ASN A 5 1.606 -19.606 3.763 1.00 0.00 O ATOM 77 ND2 ASN A 5 3.568 -20.133 2.948 1.00 0.00 N ATOM 0 H ASN A 5 2.658 -20.975 -0.578 1.00 0.00 H new ATOM 0 HA ASN A 5 0.298 -20.542 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.819 -18.902 0.838 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.352 -18.238 1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.874 -20.464 3.863 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.203 -20.177 2.151 1.00 0.00 H new ATOM 84 N LYS A 6 -0.907 -19.822 -0.875 1.00 0.00 N ATOM 85 CA LYS A 6 -1.657 -19.383 -2.085 1.00 0.00 C ATOM 86 C LYS A 6 -3.023 -18.720 -1.671 1.00 0.00 C ATOM 87 O LYS A 6 -3.915 -19.464 -1.247 1.00 0.00 O ATOM 88 CB LYS A 6 -1.810 -20.625 -3.011 1.00 0.00 C ATOM 89 CG LYS A 6 -2.335 -20.375 -4.449 1.00 0.00 C ATOM 90 CD LYS A 6 -1.256 -20.109 -5.534 1.00 0.00 C ATOM 91 CE LYS A 6 -0.573 -18.726 -5.567 1.00 0.00 C ATOM 92 NZ LYS A 6 -1.535 -17.665 -5.976 1.00 0.00 N ATOM 0 H LYS A 6 -1.459 -20.395 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.124 -18.610 -2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.838 -21.113 -3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.483 -21.330 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.923 -21.240 -4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.013 -19.522 -4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.476 -20.862 -5.418 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.717 -20.275 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.167 -18.494 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.267 -18.748 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.051 -16.745 -5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.903 -17.877 -6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.323 -17.631 -5.298 1.00 0.00 H new ATOM 106 N PRO A 7 -3.259 -17.373 -1.790 1.00 0.00 N ATOM 107 CA PRO A 7 -4.543 -16.733 -1.373 1.00 0.00 C ATOM 108 C PRO A 7 -5.874 -17.286 -1.980 1.00 0.00 C ATOM 109 O PRO A 7 -6.004 -17.464 -3.197 1.00 0.00 O ATOM 110 CB PRO A 7 -4.307 -15.258 -1.746 1.00 0.00 C ATOM 111 CG PRO A 7 -2.802 -15.056 -1.579 1.00 0.00 C ATOM 112 CD PRO A 7 -2.195 -16.378 -2.049 1.00 0.00 C ATOM 0 HA PRO A 7 -4.730 -16.937 -0.319 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.624 -15.052 -2.768 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.872 -14.589 -1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.443 -14.218 -2.176 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.541 -14.843 -0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.931 -16.342 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.284 -16.616 -1.500 1.00 0.00 H new ATOM 120 N ARG A 8 -6.860 -17.545 -1.105 1.00 0.00 N ATOM 121 CA ARG A 8 -8.164 -18.143 -1.497 1.00 0.00 C ATOM 122 C ARG A 8 -9.170 -17.061 -2.012 1.00 0.00 C ATOM 123 O ARG A 8 -9.498 -16.105 -1.302 1.00 0.00 O ATOM 124 CB ARG A 8 -8.698 -18.919 -0.260 1.00 0.00 C ATOM 125 CG ARG A 8 -9.907 -19.845 -0.541 1.00 0.00 C ATOM 126 CD ARG A 8 -10.425 -20.532 0.736 1.00 0.00 C ATOM 127 NE ARG A 8 -11.560 -21.443 0.415 1.00 0.00 N ATOM 128 CZ ARG A 8 -11.487 -22.769 0.270 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.371 -23.450 0.353 1.00 0.00 N ATOM 130 NH2 ARG A 8 -12.585 -23.423 0.027 1.00 0.00 N ATOM 0 H ARG A 8 -6.784 -17.349 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.038 -18.827 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.887 -19.520 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.982 -18.199 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.712 -19.262 -0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.619 -20.604 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.619 -21.097 1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.747 -19.779 1.456 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.478 -21.014 0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.492 -22.967 0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.381 -24.463 0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.471 -22.923 -0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.560 -24.436 -0.088 1.00 0.00 H new ATOM 144 N ARG A 9 -9.680 -17.237 -3.243 1.00 0.00 N ATOM 145 CA ARG A 9 -10.684 -16.311 -3.839 1.00 0.00 C ATOM 146 C ARG A 9 -12.143 -16.671 -3.364 1.00 0.00 C ATOM 147 O ARG A 9 -12.543 -17.824 -3.564 1.00 0.00 O ATOM 148 CB ARG A 9 -10.582 -16.345 -5.393 1.00 0.00 C ATOM 149 CG ARG A 9 -9.415 -15.559 -6.047 1.00 0.00 C ATOM 150 CD ARG A 9 -8.021 -16.207 -5.913 1.00 0.00 C ATOM 151 NE ARG A 9 -6.993 -15.404 -6.635 1.00 0.00 N ATOM 152 CZ ARG A 9 -6.617 -15.573 -7.904 1.00 0.00 C ATOM 153 NH1 ARG A 9 -7.123 -16.485 -8.697 1.00 0.00 N ATOM 154 NH2 ARG A 9 -5.699 -14.784 -8.385 1.00 0.00 N ATOM 0 H ARG A 9 -9.419 -18.011 -3.853 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.468 -15.300 -3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.502 -17.387 -5.703 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.517 -15.962 -5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.636 -15.429 -7.106 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.378 -14.563 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.752 -16.288 -4.860 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.046 -17.220 -6.314 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.536 -14.658 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.847 -17.116 -8.352 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.793 -16.564 -9.659 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.288 -14.061 -7.795 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.391 -14.889 -9.352 1.00 0.00 H new ATOM 168 N PRO A 10 -12.982 -15.751 -2.790 1.00 0.00 N ATOM 169 CA PRO A 10 -14.403 -16.055 -2.431 1.00 0.00 C ATOM 170 C PRO A 10 -15.362 -16.658 -3.510 1.00 0.00 C ATOM 171 O PRO A 10 -16.149 -17.552 -3.191 1.00 0.00 O ATOM 172 CB PRO A 10 -14.903 -14.702 -1.885 1.00 0.00 C ATOM 173 CG PRO A 10 -13.653 -14.011 -1.343 1.00 0.00 C ATOM 174 CD PRO A 10 -12.546 -14.422 -2.313 1.00 0.00 C ATOM 0 HA PRO A 10 -14.418 -16.894 -1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.374 -14.109 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.648 -14.843 -1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.777 -12.928 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.430 -14.332 -0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.449 -13.713 -3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.576 -14.471 -1.818 1.00 0.00 H new ATOM 182 N TYR A 11 -15.291 -16.185 -4.767 1.00 0.00 N ATOM 183 CA TYR A 11 -16.020 -16.802 -5.908 1.00 0.00 C ATOM 184 C TYR A 11 -15.233 -18.016 -6.510 1.00 0.00 C ATOM 185 O TYR A 11 -14.096 -17.875 -6.972 1.00 0.00 O ATOM 186 CB TYR A 11 -16.410 -15.709 -6.950 1.00 0.00 C ATOM 187 CG TYR A 11 -15.287 -15.007 -7.745 1.00 0.00 C ATOM 188 CD1 TYR A 11 -14.659 -13.866 -7.234 1.00 0.00 C ATOM 189 CD2 TYR A 11 -14.892 -15.506 -8.991 1.00 0.00 C ATOM 190 CE1 TYR A 11 -13.640 -13.243 -7.953 1.00 0.00 C ATOM 191 CE2 TYR A 11 -13.875 -14.882 -9.710 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.249 -13.752 -9.189 1.00 0.00 C ATOM 193 OH TYR A 11 -12.252 -13.133 -9.893 1.00 0.00 O ATOM 0 H TYR A 11 -14.734 -15.371 -5.027 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.955 -17.231 -5.548 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.088 -16.166 -7.670 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -16.975 -14.938 -6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -14.965 -13.466 -6.279 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.378 -16.380 -9.398 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.154 -12.366 -7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.572 -15.274 -10.670 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.098 -13.613 -10.734 1.00 0.00 H new ATOM 203 N ILE A 12 -15.857 -19.206 -6.511 1.00 0.00 N ATOM 204 CA ILE A 12 -15.285 -20.430 -7.152 1.00 0.00 C ATOM 205 C ILE A 12 -15.883 -20.596 -8.592 1.00 0.00 C ATOM 206 O ILE A 12 -17.031 -21.020 -8.758 1.00 0.00 O ATOM 207 CB ILE A 12 -15.403 -21.663 -6.183 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.564 -22.875 -6.686 1.00 0.00 C ATOM 209 CG2 ILE A 12 -16.852 -22.104 -5.836 1.00 0.00 C ATOM 210 CD1 ILE A 12 -14.215 -23.922 -5.611 1.00 0.00 C ATOM 0 H ILE A 12 -16.766 -19.359 -6.074 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.211 -20.339 -7.314 1.00 0.00 H new ATOM 0 HB ILE A 12 -14.985 -21.299 -5.245 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.113 -23.369 -7.487 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -13.637 -22.500 -7.120 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -16.820 -22.961 -5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -17.377 -21.281 -5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -17.377 -22.380 -6.750 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.630 -24.724 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -13.634 -23.450 -4.819 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -15.133 -24.333 -5.192 1.00 0.00 H new ATOM 222 N LEU A 13 -15.099 -20.217 -9.618 1.00 0.00 N ATOM 223 CA LEU A 13 -15.518 -20.273 -11.046 1.00 0.00 C ATOM 224 C LEU A 13 -14.807 -21.444 -11.790 1.00 0.00 C ATOM 225 O LEU A 13 -15.512 -22.306 -12.366 1.00 0.00 O ATOM 226 CB LEU A 13 -15.224 -18.876 -11.670 1.00 0.00 C ATOM 227 CG LEU A 13 -15.750 -18.628 -13.110 1.00 0.00 C ATOM 228 CD1 LEU A 13 -17.284 -18.498 -13.163 1.00 0.00 C ATOM 229 CD2 LEU A 13 -15.115 -17.358 -13.704 1.00 0.00 C ATOM 230 OXT LEU A 13 -13.552 -21.499 -11.819 1.00 0.00 O ATOM 0 H LEU A 13 -14.152 -19.861 -9.488 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.583 -20.484 -11.139 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.651 -18.115 -11.017 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.145 -18.725 -11.672 1.00 0.00 H new ATOM 0 HG LEU A 13 -15.466 -19.500 -13.699 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.599 -18.326 -14.192 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.740 -19.416 -12.793 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.600 -17.660 -12.542 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -15.495 -17.199 -14.713 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -15.368 -16.500 -13.082 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -14.032 -17.475 -13.738 1.00 0.00 H new TER 243 LEU A 13