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 -22.633 -17.462 20.323 1.00 0.00 N HETATM 2 CA PCA A 1 -21.432 -17.748 19.521 1.00 0.00 C HETATM 3 CB PCA A 1 -21.509 -19.287 19.396 1.00 0.00 C HETATM 4 CG PCA A 1 -22.974 -19.657 19.680 1.00 0.00 C HETATM 5 CD PCA A 1 -23.489 -18.448 20.426 1.00 0.00 C HETATM 6 OE PCA A 1 -24.555 -18.375 21.028 1.00 0.00 O HETATM 7 C PCA A 1 -21.406 -16.986 18.157 1.00 0.00 C HETATM 8 O PCA A 1 -22.294 -17.150 17.316 1.00 0.00 O HETATM 0 H2 PCA A 1 -22.591 -17.997 21.214 1.00 0.00 H new HETATM 0 HA PCA A 1 -20.500 -17.404 19.970 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -21.209 -19.614 18.400 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -20.839 -19.771 20.106 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -23.532 -19.832 18.760 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -23.053 -20.565 20.278 1.00 0.00 H new ATOM 15 N LEU A 2 -20.365 -16.164 17.945 1.00 0.00 N ATOM 16 CA LEU A 2 -20.174 -15.393 16.685 1.00 0.00 C ATOM 17 C LEU A 2 -18.752 -15.712 16.126 1.00 0.00 C ATOM 18 O LEU A 2 -17.740 -15.350 16.736 1.00 0.00 O ATOM 19 CB LEU A 2 -20.393 -13.886 17.006 1.00 0.00 C ATOM 20 CG LEU A 2 -20.443 -12.917 15.793 1.00 0.00 C ATOM 21 CD1 LEU A 2 -21.771 -13.010 15.017 1.00 0.00 C ATOM 22 CD2 LEU A 2 -20.242 -11.465 16.262 1.00 0.00 C ATOM 0 H LEU A 2 -19.629 -16.009 18.634 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.890 -15.668 15.911 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -21.327 -13.788 17.559 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -19.593 -13.559 17.670 1.00 0.00 H new ATOM 0 HG LEU A 2 -19.637 -13.216 15.122 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.753 -12.312 14.180 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -21.902 -14.025 14.641 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -22.599 -12.759 15.681 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -20.279 -10.796 15.402 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -21.031 -11.197 16.964 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.273 -11.372 16.752 1.00 0.00 H new ATOM 34 N TYR A 3 -18.680 -16.403 14.976 1.00 0.00 N ATOM 35 CA TYR A 3 -17.393 -16.773 14.320 1.00 0.00 C ATOM 36 C TYR A 3 -17.434 -16.410 12.801 1.00 0.00 C ATOM 37 O TYR A 3 -18.347 -16.819 12.075 1.00 0.00 O ATOM 38 CB TYR A 3 -17.021 -18.262 14.610 1.00 0.00 C ATOM 39 CG TYR A 3 -17.948 -19.370 14.065 1.00 0.00 C ATOM 40 CD1 TYR A 3 -17.754 -19.885 12.777 1.00 0.00 C ATOM 41 CD2 TYR A 3 -19.003 -19.856 14.845 1.00 0.00 C ATOM 42 CE1 TYR A 3 -18.619 -20.852 12.269 1.00 0.00 C ATOM 43 CE2 TYR A 3 -19.863 -20.828 14.337 1.00 0.00 C ATOM 44 CZ TYR A 3 -19.672 -21.322 13.049 1.00 0.00 C ATOM 45 OH TYR A 3 -20.533 -22.263 12.551 1.00 0.00 O ATOM 0 H TYR A 3 -19.504 -16.725 14.468 1.00 0.00 H new ATOM 0 HA TYR A 3 -16.583 -16.185 14.751 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -16.022 -18.439 14.211 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -16.958 -18.384 15.691 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -16.930 -19.531 12.175 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -19.152 -19.476 15.845 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -18.473 -21.237 11.271 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -20.677 -21.198 14.942 1.00 0.00 H new ATOM 0 HH TYR A 3 -21.208 -22.479 13.228 1.00 0.00 H new ATOM 55 N GLU A 4 -16.428 -15.663 12.315 1.00 0.00 N ATOM 56 CA GLU A 4 -16.295 -15.330 10.869 1.00 0.00 C ATOM 57 C GLU A 4 -15.414 -16.394 10.141 1.00 0.00 C ATOM 58 O GLU A 4 -14.234 -16.579 10.459 1.00 0.00 O ATOM 59 CB GLU A 4 -15.693 -13.910 10.702 1.00 0.00 C ATOM 60 CG GLU A 4 -16.633 -12.733 11.063 1.00 0.00 C ATOM 61 CD GLU A 4 -15.984 -11.372 10.873 1.00 0.00 C ATOM 62 OE1 GLU A 4 -15.875 -10.915 9.715 1.00 0.00 O ATOM 63 OE2 GLU A 4 -15.584 -10.754 11.881 1.00 0.00 O ATOM 0 H GLU A 4 -15.688 -15.273 12.898 1.00 0.00 H new ATOM 0 HA GLU A 4 -17.285 -15.342 10.414 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.799 -13.840 11.322 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.373 -13.791 9.667 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -17.530 -12.790 10.447 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.952 -12.835 12.100 1.00 0.00 H new ATOM 70 N ASN A 5 -15.990 -17.081 9.140 1.00 0.00 N ATOM 71 CA ASN A 5 -15.249 -18.068 8.310 1.00 0.00 C ATOM 72 C ASN A 5 -14.658 -17.378 7.031 1.00 0.00 C ATOM 73 O ASN A 5 -15.400 -16.919 6.156 1.00 0.00 O ATOM 74 CB ASN A 5 -16.226 -19.238 8.012 1.00 0.00 C ATOM 75 CG ASN A 5 -15.563 -20.487 7.424 1.00 0.00 C ATOM 76 OD1 ASN A 5 -15.391 -20.624 6.219 1.00 0.00 O ATOM 77 ND2 ASN A 5 -15.167 -21.435 8.240 1.00 0.00 N ATOM 0 H ASN A 5 -16.970 -16.976 8.879 1.00 0.00 H new ATOM 0 HA ASN A 5 -14.381 -18.473 8.830 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -16.735 -19.513 8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -16.991 -18.888 7.319 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -14.722 -22.274 7.869 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -15.305 -21.333 9.246 1.00 0.00 H new ATOM 84 N LYS A 6 -13.318 -17.311 6.930 1.00 0.00 N ATOM 85 CA LYS A 6 -12.619 -16.748 5.737 1.00 0.00 C ATOM 86 C LYS A 6 -12.388 -17.868 4.653 1.00 0.00 C ATOM 87 O LYS A 6 -11.679 -18.831 4.972 1.00 0.00 O ATOM 88 CB LYS A 6 -11.252 -16.131 6.174 1.00 0.00 C ATOM 89 CG LYS A 6 -11.274 -14.866 7.076 1.00 0.00 C ATOM 90 CD LYS A 6 -11.594 -13.521 6.373 1.00 0.00 C ATOM 91 CE LYS A 6 -10.461 -12.878 5.542 1.00 0.00 C ATOM 92 NZ LYS A 6 -9.416 -12.253 6.404 1.00 0.00 N ATOM 0 H LYS A 6 -12.685 -17.639 7.660 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.241 -15.969 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.690 -16.904 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.693 -15.887 5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.010 -15.022 7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.302 -14.775 7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.450 -13.677 5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.904 -12.806 7.135 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.001 -13.637 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.883 -12.122 4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.676 -11.834 5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.848 -11.511 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.994 -12.978 7.019 1.00 0.00 H new ATOM 106 N PRO A 7 -12.899 -17.807 3.384 1.00 0.00 N ATOM 107 CA PRO A 7 -12.680 -18.892 2.386 1.00 0.00 C ATOM 108 C PRO A 7 -11.235 -18.917 1.782 1.00 0.00 C ATOM 109 O PRO A 7 -10.754 -17.933 1.212 1.00 0.00 O ATOM 110 CB PRO A 7 -13.788 -18.614 1.350 1.00 0.00 C ATOM 111 CG PRO A 7 -14.051 -17.109 1.437 1.00 0.00 C ATOM 112 CD PRO A 7 -13.837 -16.766 2.913 1.00 0.00 C ATOM 0 HA PRO A 7 -12.744 -19.890 2.820 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.471 -18.901 0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.689 -19.185 1.575 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.369 -16.549 0.797 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -15.063 -16.864 1.115 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.420 -15.766 3.035 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.774 -16.790 3.469 1.00 0.00 H new ATOM 120 N ARG A 8 -10.553 -20.065 1.923 1.00 0.00 N ATOM 121 CA ARG A 8 -9.171 -20.271 1.407 1.00 0.00 C ATOM 122 C ARG A 8 -9.148 -21.622 0.622 1.00 0.00 C ATOM 123 O ARG A 8 -9.187 -22.697 1.229 1.00 0.00 O ATOM 124 CB ARG A 8 -8.197 -20.229 2.624 1.00 0.00 C ATOM 125 CG ARG A 8 -6.677 -20.219 2.313 1.00 0.00 C ATOM 126 CD ARG A 8 -6.098 -18.834 1.955 1.00 0.00 C ATOM 127 NE ARG A 8 -4.630 -18.937 1.688 1.00 0.00 N ATOM 128 CZ ARG A 8 -3.649 -18.580 2.525 1.00 0.00 C ATOM 129 NH1 ARG A 8 -3.850 -18.104 3.730 1.00 0.00 N ATOM 130 NH2 ARG A 8 -2.418 -18.716 2.124 1.00 0.00 N ATOM 0 H ARG A 8 -10.936 -20.883 2.397 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.850 -19.494 0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.428 -19.340 3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.407 -21.092 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.141 -20.608 3.178 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.485 -20.902 1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.607 -18.436 1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.278 -18.135 2.772 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.350 -19.315 0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.801 -17.987 4.080 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.055 -17.851 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.223 -19.086 1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.649 -18.452 2.740 1.00 0.00 H new ATOM 144 N ARG A 9 -9.097 -21.575 -0.724 1.00 0.00 N ATOM 145 CA ARG A 9 -9.044 -22.803 -1.572 1.00 0.00 C ATOM 146 C ARG A 9 -7.565 -23.316 -1.752 1.00 0.00 C ATOM 147 O ARG A 9 -6.772 -22.576 -2.348 1.00 0.00 O ATOM 148 CB ARG A 9 -9.822 -22.580 -2.910 1.00 0.00 C ATOM 149 CG ARG A 9 -9.268 -21.547 -3.935 1.00 0.00 C ATOM 150 CD ARG A 9 -10.100 -21.375 -5.225 1.00 0.00 C ATOM 151 NE ARG A 9 -9.883 -22.504 -6.175 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.339 -22.558 -7.430 1.00 0.00 C ATOM 153 NH1 ARG A 9 -11.067 -21.616 -7.981 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.047 -23.602 -8.151 1.00 0.00 N ATOM 0 H ARG A 9 -9.091 -20.705 -1.256 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.560 -23.616 -1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.891 -23.543 -3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.838 -22.280 -2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.191 -20.578 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.257 -21.844 -4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.158 -21.312 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.832 -20.436 -5.709 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.342 -23.301 -5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.315 -20.784 -7.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.385 -21.716 -8.945 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.483 -24.354 -7.755 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.383 -23.668 -9.112 1.00 0.00 H new ATOM 168 N PRO A 10 -7.120 -24.523 -1.283 1.00 0.00 N ATOM 169 CA PRO A 10 -5.720 -24.988 -1.484 1.00 0.00 C ATOM 170 C PRO A 10 -5.425 -25.436 -2.954 1.00 0.00 C ATOM 171 O PRO A 10 -6.069 -26.338 -3.493 1.00 0.00 O ATOM 172 CB PRO A 10 -5.589 -26.111 -0.436 1.00 0.00 C ATOM 173 CG PRO A 10 -7.006 -26.653 -0.243 1.00 0.00 C ATOM 174 CD PRO A 10 -7.922 -25.444 -0.447 1.00 0.00 C ATOM 0 HA PRO A 10 -4.976 -24.204 -1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.913 -26.893 -0.781 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.183 -25.729 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.228 -27.442 -0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.133 -27.081 0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.851 -25.726 -0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.195 -24.985 0.503 1.00 0.00 H new ATOM 182 N TYR A 11 -4.454 -24.776 -3.610 1.00 0.00 N ATOM 183 CA TYR A 11 -4.120 -25.059 -5.038 1.00 0.00 C ATOM 184 C TYR A 11 -3.308 -26.375 -5.302 1.00 0.00 C ATOM 185 O TYR A 11 -3.597 -27.059 -6.286 1.00 0.00 O ATOM 186 CB TYR A 11 -3.453 -23.786 -5.636 1.00 0.00 C ATOM 187 CG TYR A 11 -3.363 -23.768 -7.174 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.414 -23.251 -7.941 1.00 0.00 C ATOM 189 CD2 TYR A 11 -2.240 -24.299 -7.821 1.00 0.00 C ATOM 190 CE1 TYR A 11 -4.344 -23.267 -9.332 1.00 0.00 C ATOM 191 CE2 TYR A 11 -2.176 -24.319 -9.212 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.223 -23.802 -9.967 1.00 0.00 C ATOM 193 OH TYR A 11 -3.148 -23.826 -11.333 1.00 0.00 O ATOM 0 H TYR A 11 -3.883 -24.045 -3.186 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.052 -25.276 -5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.014 -22.911 -5.308 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.448 -23.692 -5.226 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.283 -22.838 -7.452 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.421 -24.694 -7.239 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.157 -22.865 -9.919 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.311 -24.737 -9.706 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.299 -24.232 -11.607 1.00 0.00 H new ATOM 203 N ILE A 12 -2.303 -26.728 -4.476 1.00 0.00 N ATOM 204 CA ILE A 12 -1.530 -28.007 -4.644 1.00 0.00 C ATOM 205 C ILE A 12 -2.285 -29.350 -4.319 1.00 0.00 C ATOM 206 O ILE A 12 -1.834 -30.396 -4.795 1.00 0.00 O ATOM 207 CB ILE A 12 -0.108 -27.947 -3.969 1.00 0.00 C ATOM 208 CG1 ILE A 12 -0.107 -27.723 -2.427 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.837 -26.942 -4.679 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.135 -28.278 -1.702 1.00 0.00 C ATOM 0 H ILE A 12 -1.998 -26.160 -3.686 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.399 -28.059 -5.725 1.00 0.00 H new ATOM 0 HB ILE A 12 0.284 -28.955 -4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.181 -26.654 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.997 -28.189 -2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.805 -26.936 -4.178 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.969 -27.239 -5.719 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.402 -25.943 -4.640 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.052 -28.078 -0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.202 -29.354 -1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.031 -27.795 -2.093 1.00 0.00 H new ATOM 222 N LEU A 13 -3.380 -29.343 -3.531 1.00 0.00 N ATOM 223 CA LEU A 13 -4.209 -30.550 -3.251 1.00 0.00 C ATOM 224 C LEU A 13 -5.709 -30.138 -3.204 1.00 0.00 C ATOM 225 O LEU A 13 -6.498 -30.630 -4.045 1.00 0.00 O ATOM 226 CB LEU A 13 -3.788 -31.239 -1.918 1.00 0.00 C ATOM 227 CG LEU A 13 -2.412 -31.958 -1.885 1.00 0.00 C ATOM 228 CD1 LEU A 13 -1.975 -32.217 -0.435 1.00 0.00 C ATOM 229 CD2 LEU A 13 -2.427 -33.285 -2.666 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.110 -29.342 -2.319 1.00 0.00 O ATOM 0 H LEU A 13 -3.721 -28.501 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.051 -31.274 -4.050 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.791 -30.483 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.555 -31.969 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.697 -31.294 -2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.009 -32.721 -0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.891 -31.268 0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.715 -32.845 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.442 -33.749 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.168 -33.955 -2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.681 -33.091 -3.708 1.00 0.00 H new TER 243 LEU A 13