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 2.828 -10.752 -2.591 1.00 0.00 N HETATM 2 CA PCA A 1 2.861 -12.208 -2.795 1.00 0.00 C HETATM 3 CB PCA A 1 1.646 -12.409 -3.728 1.00 0.00 C HETATM 4 CG PCA A 1 0.733 -11.204 -3.450 1.00 0.00 C HETATM 5 CD PCA A 1 1.708 -10.169 -2.938 1.00 0.00 C HETATM 6 OE PCA A 1 1.509 -8.960 -2.876 1.00 0.00 O HETATM 7 C PCA A 1 4.208 -12.758 -3.352 1.00 0.00 C HETATM 8 O PCA A 1 4.754 -12.238 -4.330 1.00 0.00 O HETATM 0 H2 PCA A 1 1.897 -10.474 -2.220 1.00 0.00 H new HETATM 0 HA PCA A 1 2.798 -12.779 -1.869 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.951 -12.441 -4.774 1.00 0.00 H new HETATM 0 HB3 PCA A 1 1.136 -13.349 -3.516 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.219 -10.868 -4.350 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -0.035 -11.438 -2.713 1.00 0.00 H new ATOM 15 N LEU A 2 4.734 -13.822 -2.721 1.00 0.00 N ATOM 16 CA LEU A 2 5.988 -14.501 -3.169 1.00 0.00 C ATOM 17 C LEU A 2 5.786 -16.049 -3.258 1.00 0.00 C ATOM 18 O LEU A 2 5.833 -16.604 -4.359 1.00 0.00 O ATOM 19 CB LEU A 2 7.168 -14.030 -2.264 1.00 0.00 C ATOM 20 CG LEU A 2 8.591 -14.500 -2.672 1.00 0.00 C ATOM 21 CD1 LEU A 2 9.079 -13.839 -3.974 1.00 0.00 C ATOM 22 CD2 LEU A 2 9.596 -14.198 -1.547 1.00 0.00 C ATOM 0 H LEU A 2 4.315 -14.242 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 2 6.250 -14.212 -4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.164 -12.940 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.975 -14.373 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 2 8.528 -15.575 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.078 -14.202 -4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.397 -14.089 -4.787 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.107 -12.757 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.589 -14.533 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.617 -13.125 -1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.295 -14.722 -0.640 1.00 0.00 H new ATOM 34 N TYR A 3 5.556 -16.743 -2.126 1.00 0.00 N ATOM 35 CA TYR A 3 5.251 -18.198 -2.114 1.00 0.00 C ATOM 36 C TYR A 3 3.705 -18.422 -2.161 1.00 0.00 C ATOM 37 O TYR A 3 3.030 -18.319 -1.131 1.00 0.00 O ATOM 38 CB TYR A 3 5.936 -18.793 -0.848 1.00 0.00 C ATOM 39 CG TYR A 3 5.992 -20.329 -0.793 1.00 0.00 C ATOM 40 CD1 TYR A 3 7.085 -21.009 -1.340 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.971 -21.060 -0.171 1.00 0.00 C ATOM 42 CE1 TYR A 3 7.161 -22.399 -1.263 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.051 -22.449 -0.093 1.00 0.00 C ATOM 44 CZ TYR A 3 6.143 -23.116 -0.638 1.00 0.00 C ATOM 45 OH TYR A 3 6.217 -24.480 -0.552 1.00 0.00 O ATOM 0 H TYR A 3 5.575 -16.320 -1.198 1.00 0.00 H new ATOM 0 HA TYR A 3 5.641 -18.712 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 3 6.953 -18.406 -0.790 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.407 -18.433 0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.875 -20.454 -1.825 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.120 -20.545 0.249 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.007 -22.919 -1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.264 -23.008 0.391 1.00 0.00 H new ATOM 0 HH TYR A 3 5.426 -24.822 -0.085 1.00 0.00 H new ATOM 55 N GLU A 4 3.153 -18.742 -3.347 1.00 0.00 N ATOM 56 CA GLU A 4 1.732 -19.179 -3.470 1.00 0.00 C ATOM 57 C GLU A 4 1.580 -20.701 -3.137 1.00 0.00 C ATOM 58 O GLU A 4 2.377 -21.549 -3.555 1.00 0.00 O ATOM 59 CB GLU A 4 1.179 -18.784 -4.869 1.00 0.00 C ATOM 60 CG GLU A 4 -0.330 -19.078 -5.130 1.00 0.00 C ATOM 61 CD GLU A 4 -1.345 -18.499 -4.143 1.00 0.00 C ATOM 62 OE1 GLU A 4 -1.498 -19.074 -3.041 1.00 0.00 O ATOM 63 OE2 GLU A 4 -2.000 -17.489 -4.473 1.00 0.00 O ATOM 0 H GLU A 4 3.658 -18.709 -4.233 1.00 0.00 H new ATOM 0 HA GLU A 4 1.121 -18.659 -2.732 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.349 -17.717 -5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.764 -19.305 -5.627 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.578 -18.706 -6.124 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.463 -20.160 -5.153 1.00 0.00 H new ATOM 70 N ASN A 5 0.540 -21.024 -2.356 1.00 0.00 N ATOM 71 CA ASN A 5 0.290 -22.410 -1.857 1.00 0.00 C ATOM 72 C ASN A 5 -1.220 -22.805 -1.800 1.00 0.00 C ATOM 73 O ASN A 5 -1.571 -23.906 -2.234 1.00 0.00 O ATOM 74 CB ASN A 5 1.085 -22.696 -0.547 1.00 0.00 C ATOM 75 CG ASN A 5 0.708 -21.915 0.722 1.00 0.00 C ATOM 76 OD1 ASN A 5 1.090 -20.770 0.929 1.00 0.00 O ATOM 77 ND2 ASN A 5 -0.029 -22.509 1.631 1.00 0.00 N ATOM 0 H ASN A 5 -0.156 -20.346 -2.046 1.00 0.00 H new ATOM 0 HA ASN A 5 0.691 -23.090 -2.609 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.987 -23.758 -0.324 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.139 -22.509 -0.751 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.273 -22.017 2.490 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.357 -23.462 1.478 1.00 0.00 H new ATOM 84 N LYS A 6 -2.107 -21.948 -1.258 1.00 0.00 N ATOM 85 CA LYS A 6 -3.575 -22.168 -1.298 1.00 0.00 C ATOM 86 C LYS A 6 -4.274 -20.789 -1.582 1.00 0.00 C ATOM 87 O LYS A 6 -4.407 -20.004 -0.632 1.00 0.00 O ATOM 88 CB LYS A 6 -4.024 -22.856 0.021 1.00 0.00 C ATOM 89 CG LYS A 6 -5.480 -23.381 -0.016 1.00 0.00 C ATOM 90 CD LYS A 6 -5.943 -24.069 1.286 1.00 0.00 C ATOM 91 CE LYS A 6 -6.246 -23.082 2.430 1.00 0.00 C ATOM 92 NZ LYS A 6 -6.737 -23.837 3.616 1.00 0.00 N ATOM 0 H LYS A 6 -1.834 -21.088 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.870 -22.842 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.352 -23.688 0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.923 -22.147 0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.149 -22.547 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.578 -24.087 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.837 -24.657 1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.171 -24.766 1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.348 -22.521 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.995 -22.357 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.942 -23.173 4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.604 -24.354 3.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.008 -24.512 3.924 1.00 0.00 H new ATOM 106 N PRO A 7 -4.737 -20.440 -2.823 1.00 0.00 N ATOM 107 CA PRO A 7 -5.214 -19.064 -3.136 1.00 0.00 C ATOM 108 C PRO A 7 -6.614 -18.726 -2.527 1.00 0.00 C ATOM 109 O PRO A 7 -7.642 -19.297 -2.909 1.00 0.00 O ATOM 110 CB PRO A 7 -5.177 -19.039 -4.679 1.00 0.00 C ATOM 111 CG PRO A 7 -5.312 -20.499 -5.112 1.00 0.00 C ATOM 112 CD PRO A 7 -4.557 -21.271 -4.032 1.00 0.00 C ATOM 0 HA PRO A 7 -4.595 -18.287 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.989 -18.433 -5.082 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.245 -18.606 -5.043 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.357 -20.805 -5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.880 -20.665 -6.099 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.965 -22.272 -3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.503 -21.388 -4.285 1.00 0.00 H new ATOM 120 N ARG A 8 -6.641 -17.786 -1.567 1.00 0.00 N ATOM 121 CA ARG A 8 -7.875 -17.438 -0.802 1.00 0.00 C ATOM 122 C ARG A 8 -8.865 -16.497 -1.576 1.00 0.00 C ATOM 123 O ARG A 8 -8.926 -15.284 -1.357 1.00 0.00 O ATOM 124 CB ARG A 8 -7.467 -16.967 0.626 1.00 0.00 C ATOM 125 CG ARG A 8 -6.618 -15.671 0.766 1.00 0.00 C ATOM 126 CD ARG A 8 -6.260 -15.302 2.219 1.00 0.00 C ATOM 127 NE ARG A 8 -5.188 -16.191 2.754 1.00 0.00 N ATOM 128 CZ ARG A 8 -4.808 -16.260 4.030 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.354 -15.554 4.990 1.00 0.00 N ATOM 130 NH2 ARG A 8 -3.840 -17.074 4.341 1.00 0.00 N ATOM 0 H ARG A 8 -5.822 -17.244 -1.293 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.487 -18.332 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.381 -16.828 1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.913 -17.779 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.697 -15.791 0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.165 -14.842 0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.930 -14.264 2.262 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.148 -15.381 2.846 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.706 -16.796 2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.114 -14.907 4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.019 -15.651 5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.394 -17.637 3.616 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.527 -17.148 5.309 1.00 0.00 H new ATOM 144 N ARG A 9 -9.650 -17.092 -2.489 1.00 0.00 N ATOM 145 CA ARG A 9 -10.553 -16.349 -3.409 1.00 0.00 C ATOM 146 C ARG A 9 -12.036 -16.826 -3.208 1.00 0.00 C ATOM 147 O ARG A 9 -12.343 -17.945 -3.634 1.00 0.00 O ATOM 148 CB ARG A 9 -10.007 -16.583 -4.846 1.00 0.00 C ATOM 149 CG ARG A 9 -10.680 -15.736 -5.958 1.00 0.00 C ATOM 150 CD ARG A 9 -10.109 -15.979 -7.370 1.00 0.00 C ATOM 151 NE ARG A 9 -8.725 -15.439 -7.487 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.944 -15.529 -8.562 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.295 -16.144 -9.663 1.00 0.00 N ATOM 154 NH2 ARG A 9 -6.766 -14.975 -8.515 1.00 0.00 N ATOM 0 H ARG A 9 -9.683 -18.103 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.569 -15.278 -3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.938 -16.372 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.125 -17.638 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.748 -15.953 -5.968 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.571 -14.680 -5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.106 -17.047 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.752 -15.506 -8.112 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.342 -14.958 -6.673 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.211 -16.588 -9.730 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.652 -16.180 -10.454 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.464 -14.489 -7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.145 -15.027 -9.323 1.00 0.00 H new ATOM 168 N PRO A 10 -12.995 -16.039 -2.626 1.00 0.00 N ATOM 169 CA PRO A 10 -14.419 -16.480 -2.461 1.00 0.00 C ATOM 170 C PRO A 10 -15.281 -16.911 -3.696 1.00 0.00 C ATOM 171 O PRO A 10 -16.272 -17.625 -3.522 1.00 0.00 O ATOM 172 CB PRO A 10 -15.046 -15.278 -1.727 1.00 0.00 C ATOM 173 CG PRO A 10 -13.892 -14.631 -0.963 1.00 0.00 C ATOM 174 CD PRO A 10 -12.698 -14.784 -1.904 1.00 0.00 C ATOM 0 HA PRO A 10 -14.410 -17.444 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.495 -14.577 -2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.837 -15.599 -1.049 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.096 -13.583 -0.743 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.716 -15.128 -0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.612 -13.938 -2.586 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.758 -14.848 -1.355 1.00 0.00 H new ATOM 182 N TYR A 11 -14.928 -16.482 -4.920 1.00 0.00 N ATOM 183 CA TYR A 11 -15.667 -16.842 -6.161 1.00 0.00 C ATOM 184 C TYR A 11 -15.316 -18.282 -6.654 1.00 0.00 C ATOM 185 O TYR A 11 -14.179 -18.561 -7.050 1.00 0.00 O ATOM 186 CB TYR A 11 -15.368 -15.795 -7.273 1.00 0.00 C ATOM 187 CG TYR A 11 -15.999 -14.408 -7.064 1.00 0.00 C ATOM 188 CD1 TYR A 11 -17.316 -14.168 -7.470 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.268 -13.378 -6.462 1.00 0.00 C ATOM 190 CE1 TYR A 11 -17.895 -12.916 -7.273 1.00 0.00 C ATOM 191 CE2 TYR A 11 -15.850 -12.128 -6.264 1.00 0.00 C ATOM 192 CZ TYR A 11 -17.161 -11.897 -6.670 1.00 0.00 C ATOM 193 OH TYR A 11 -17.725 -10.666 -6.472 1.00 0.00 O ATOM 0 H TYR A 11 -14.124 -15.876 -5.086 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.733 -16.833 -5.932 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -14.288 -15.675 -7.353 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -15.716 -16.193 -8.226 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.886 -14.957 -7.938 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.249 -13.553 -6.150 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -18.912 -12.736 -7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.283 -11.337 -5.795 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.075 -10.074 -6.039 1.00 0.00 H new ATOM 203 N ILE A 12 -16.320 -19.177 -6.669 1.00 0.00 N ATOM 204 CA ILE A 12 -16.173 -20.563 -7.211 1.00 0.00 C ATOM 205 C ILE A 12 -16.380 -20.493 -8.765 1.00 0.00 C ATOM 206 O ILE A 12 -17.513 -20.370 -9.242 1.00 0.00 O ATOM 207 CB ILE A 12 -17.142 -21.558 -6.466 1.00 0.00 C ATOM 208 CG1 ILE A 12 -16.879 -21.653 -4.928 1.00 0.00 C ATOM 209 CG2 ILE A 12 -17.088 -22.990 -7.068 1.00 0.00 C ATOM 210 CD1 ILE A 12 -18.041 -22.231 -4.098 1.00 0.00 C ATOM 0 H ILE A 12 -17.254 -18.974 -6.312 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.176 -20.964 -7.028 1.00 0.00 H new ATOM 0 HB ILE A 12 -18.134 -21.132 -6.616 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.995 -22.269 -4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -16.647 -20.656 -4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.772 -23.640 -6.522 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -17.380 -22.955 -8.117 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -16.074 -23.381 -6.987 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -17.759 -22.255 -3.045 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -18.924 -21.605 -4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -18.263 -23.243 -4.437 1.00 0.00 H new ATOM 222 N LEU A 13 -15.271 -20.550 -9.522 1.00 0.00 N ATOM 223 CA LEU A 13 -15.284 -20.460 -11.008 1.00 0.00 C ATOM 224 C LEU A 13 -15.244 -21.873 -11.663 1.00 0.00 C ATOM 225 O LEU A 13 -16.167 -22.200 -12.446 1.00 0.00 O ATOM 226 CB LEU A 13 -14.098 -19.575 -11.493 1.00 0.00 C ATOM 227 CG LEU A 13 -14.111 -18.072 -11.097 1.00 0.00 C ATOM 228 CD1 LEU A 13 -12.759 -17.423 -11.440 1.00 0.00 C ATOM 229 CD2 LEU A 13 -15.240 -17.288 -11.791 1.00 0.00 C ATOM 230 OXT LEU A 13 -14.291 -22.654 -11.415 1.00 0.00 O ATOM 0 H LEU A 13 -14.336 -20.660 -9.129 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.218 -19.992 -11.320 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -13.175 -20.014 -11.114 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.057 -19.635 -12.581 1.00 0.00 H new ATOM 0 HG LEU A 13 -14.289 -18.030 -10.022 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.779 -16.370 -11.159 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.963 -17.930 -10.894 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.576 -17.509 -12.511 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -15.203 -16.244 -11.479 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -15.114 -17.348 -12.872 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -16.204 -17.716 -11.514 1.00 0.00 H new TER 243 LEU A 13