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 -16.655 2.157 4.199 1.00 0.00 N HETATM 2 CA PCA A 1 -15.535 1.223 3.988 1.00 0.00 C HETATM 3 CB PCA A 1 -15.166 0.868 5.447 1.00 0.00 C HETATM 4 CG PCA A 1 -16.416 1.188 6.284 1.00 0.00 C HETATM 5 CD PCA A 1 -17.162 2.166 5.407 1.00 0.00 C HETATM 6 OE PCA A 1 -18.110 2.863 5.753 1.00 0.00 O HETATM 7 C PCA A 1 -15.880 -0.015 3.097 1.00 0.00 C HETATM 8 O PCA A 1 -16.976 -0.580 3.165 1.00 0.00 O HETATM 0 H2 PCA A 1 -16.341 2.946 4.799 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.713 1.652 3.415 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.894 -0.184 5.537 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.309 1.449 5.786 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -17.007 0.295 6.488 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.157 1.625 7.248 1.00 0.00 H new ATOM 15 N LEU A 2 -14.907 -0.460 2.282 1.00 0.00 N ATOM 16 CA LEU A 2 -15.052 -1.680 1.438 1.00 0.00 C ATOM 17 C LEU A 2 -14.631 -2.953 2.246 1.00 0.00 C ATOM 18 O LEU A 2 -13.455 -3.121 2.585 1.00 0.00 O ATOM 19 CB LEU A 2 -14.204 -1.459 0.151 1.00 0.00 C ATOM 20 CG LEU A 2 -14.400 -2.491 -0.994 1.00 0.00 C ATOM 21 CD1 LEU A 2 -15.722 -2.287 -1.757 1.00 0.00 C ATOM 22 CD2 LEU A 2 -13.234 -2.409 -1.994 1.00 0.00 C ATOM 0 H LEU A 2 -14.004 0.004 2.183 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.089 -1.848 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.431 -0.467 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.151 -1.457 0.432 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.430 -3.473 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.806 -3.035 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.560 -2.390 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.737 -1.291 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.386 -3.138 -2.790 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.192 -1.407 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.297 -2.623 -1.479 1.00 0.00 H new ATOM 34 N TYR A 3 -15.599 -3.830 2.565 1.00 0.00 N ATOM 35 CA TYR A 3 -15.344 -5.084 3.330 1.00 0.00 C ATOM 36 C TYR A 3 -15.783 -6.315 2.474 1.00 0.00 C ATOM 37 O TYR A 3 -16.972 -6.490 2.186 1.00 0.00 O ATOM 38 CB TYR A 3 -16.087 -4.981 4.694 1.00 0.00 C ATOM 39 CG TYR A 3 -15.718 -6.069 5.720 1.00 0.00 C ATOM 40 CD1 TYR A 3 -14.666 -5.862 6.620 1.00 0.00 C ATOM 41 CD2 TYR A 3 -16.434 -7.271 5.770 1.00 0.00 C ATOM 42 CE1 TYR A 3 -14.337 -6.842 7.555 1.00 0.00 C ATOM 43 CE2 TYR A 3 -16.102 -8.250 6.704 1.00 0.00 C ATOM 44 CZ TYR A 3 -15.055 -8.034 7.597 1.00 0.00 C ATOM 45 OH TYR A 3 -14.729 -8.987 8.523 1.00 0.00 O ATOM 0 H TYR A 3 -16.577 -3.700 2.306 1.00 0.00 H new ATOM 0 HA TYR A 3 -14.283 -5.220 3.541 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -15.878 -4.005 5.131 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -17.160 -5.025 4.510 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -14.107 -4.939 6.590 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -17.248 -7.440 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -13.525 -6.677 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -16.656 -9.176 6.736 1.00 0.00 H new ATOM 0 HH TYR A 3 -15.325 -9.759 8.422 1.00 0.00 H new ATOM 55 N GLU A 4 -14.816 -7.166 2.092 1.00 0.00 N ATOM 56 CA GLU A 4 -15.074 -8.399 1.295 1.00 0.00 C ATOM 57 C GLU A 4 -14.252 -9.580 1.897 1.00 0.00 C ATOM 58 O GLU A 4 -13.027 -9.498 2.052 1.00 0.00 O ATOM 59 CB GLU A 4 -14.697 -8.186 -0.198 1.00 0.00 C ATOM 60 CG GLU A 4 -15.661 -7.294 -1.018 1.00 0.00 C ATOM 61 CD GLU A 4 -15.225 -7.112 -2.462 1.00 0.00 C ATOM 62 OE1 GLU A 4 -15.616 -7.936 -3.315 1.00 0.00 O ATOM 63 OE2 GLU A 4 -14.495 -6.140 -2.749 1.00 0.00 O ATOM 0 H GLU A 4 -13.832 -7.028 2.322 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.138 -8.633 1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.700 -7.747 -0.242 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.637 -9.162 -0.680 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -16.658 -7.734 -0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.735 -6.316 -0.542 1.00 0.00 H new ATOM 70 N ASN A 5 -14.922 -10.704 2.207 1.00 0.00 N ATOM 71 CA ASN A 5 -14.246 -11.930 2.711 1.00 0.00 C ATOM 72 C ASN A 5 -13.802 -12.852 1.521 1.00 0.00 C ATOM 73 O ASN A 5 -14.637 -13.375 0.776 1.00 0.00 O ATOM 74 CB ASN A 5 -15.218 -12.611 3.713 1.00 0.00 C ATOM 75 CG ASN A 5 -14.581 -13.709 4.572 1.00 0.00 C ATOM 76 OD1 ASN A 5 -14.520 -14.874 4.199 1.00 0.00 O ATOM 77 ND2 ASN A 5 -14.087 -13.384 5.744 1.00 0.00 N ATOM 0 H ASN A 5 -15.934 -10.796 2.120 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.320 -11.695 3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -15.634 -11.848 4.371 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -16.051 -13.040 3.156 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -13.658 -14.098 6.333 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -14.132 -12.417 6.066 1.00 0.00 H new ATOM 84 N LYS A 6 -12.482 -13.052 1.356 1.00 0.00 N ATOM 85 CA LYS A 6 -11.921 -13.956 0.309 1.00 0.00 C ATOM 86 C LYS A 6 -11.871 -15.447 0.822 1.00 0.00 C ATOM 87 O LYS A 6 -11.219 -15.676 1.850 1.00 0.00 O ATOM 88 CB LYS A 6 -10.488 -13.475 -0.083 1.00 0.00 C ATOM 89 CG LYS A 6 -10.349 -12.113 -0.818 1.00 0.00 C ATOM 90 CD LYS A 6 -10.699 -12.104 -2.328 1.00 0.00 C ATOM 91 CE LYS A 6 -9.652 -12.711 -3.289 1.00 0.00 C ATOM 92 NZ LYS A 6 -8.490 -11.804 -3.508 1.00 0.00 N ATOM 0 H LYS A 6 -11.772 -12.601 1.933 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.569 -13.920 -0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.892 -13.424 0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.040 -14.242 -0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.988 -11.387 -0.315 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.322 -11.767 -0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.637 -12.643 -2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.879 -11.072 -2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.298 -13.659 -2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.125 -12.929 -4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.816 -12.255 -4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.822 -10.908 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.021 -11.616 -2.599 1.00 0.00 H new ATOM 106 N PRO A 7 -12.474 -16.489 0.169 1.00 0.00 N ATOM 107 CA PRO A 7 -12.419 -17.888 0.683 1.00 0.00 C ATOM 108 C PRO A 7 -11.035 -18.602 0.519 1.00 0.00 C ATOM 109 O PRO A 7 -10.339 -18.447 -0.492 1.00 0.00 O ATOM 110 CB PRO A 7 -13.551 -18.569 -0.113 1.00 0.00 C ATOM 111 CG PRO A 7 -13.658 -17.777 -1.418 1.00 0.00 C ATOM 112 CD PRO A 7 -13.344 -16.334 -1.015 1.00 0.00 C ATOM 0 HA PRO A 7 -12.546 -17.933 1.765 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.321 -19.617 -0.306 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.490 -18.545 0.440 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.953 -18.143 -2.164 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.654 -17.860 -1.853 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.839 -15.794 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.250 -15.777 -0.777 1.00 0.00 H new ATOM 120 N ARG A 8 -10.661 -19.418 1.519 1.00 0.00 N ATOM 121 CA ARG A 8 -9.394 -20.205 1.496 1.00 0.00 C ATOM 122 C ARG A 8 -9.587 -21.562 0.739 1.00 0.00 C ATOM 123 O ARG A 8 -10.393 -22.405 1.146 1.00 0.00 O ATOM 124 CB ARG A 8 -8.897 -20.438 2.953 1.00 0.00 C ATOM 125 CG ARG A 8 -8.348 -19.186 3.686 1.00 0.00 C ATOM 126 CD ARG A 8 -7.888 -19.495 5.126 1.00 0.00 C ATOM 127 NE ARG A 8 -7.303 -18.279 5.765 1.00 0.00 N ATOM 128 CZ ARG A 8 -7.906 -17.490 6.658 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.124 -17.685 7.102 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.248 -16.464 7.116 1.00 0.00 N ATOM 0 H ARG A 8 -11.216 -19.557 2.364 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.637 -19.639 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.722 -20.846 3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.115 -21.197 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.510 -18.777 3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.120 -18.417 3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.734 -19.850 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.149 -20.296 5.113 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.353 -18.027 5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.669 -18.478 6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.527 -17.044 7.785 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.298 -16.281 6.792 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.682 -15.843 7.799 1.00 0.00 H new ATOM 144 N ARG A 9 -8.831 -21.771 -0.353 1.00 0.00 N ATOM 145 CA ARG A 9 -8.843 -23.044 -1.131 1.00 0.00 C ATOM 146 C ARG A 9 -7.369 -23.443 -1.514 1.00 0.00 C ATOM 147 O ARG A 9 -6.736 -22.662 -2.236 1.00 0.00 O ATOM 148 CB ARG A 9 -9.830 -22.951 -2.338 1.00 0.00 C ATOM 149 CG ARG A 9 -9.536 -21.922 -3.468 1.00 0.00 C ATOM 150 CD ARG A 9 -10.543 -21.943 -4.639 1.00 0.00 C ATOM 151 NE ARG A 9 -11.813 -21.251 -4.277 1.00 0.00 N ATOM 152 CZ ARG A 9 -12.946 -21.286 -4.982 1.00 0.00 C ATOM 153 NH1 ARG A 9 -13.112 -22.017 -6.057 1.00 0.00 N ATOM 154 NH2 ARG A 9 -13.946 -20.555 -4.580 1.00 0.00 N ATOM 0 H ARG A 9 -8.192 -21.070 -0.729 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.229 -23.859 -0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.885 -23.938 -2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.820 -22.729 -1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.524 -20.922 -3.035 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.537 -22.111 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.100 -21.461 -5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.756 -22.975 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.816 -20.704 -3.416 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.350 -22.603 -6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.003 -22.000 -6.552 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.851 -19.975 -3.746 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.824 -20.562 -5.099 1.00 0.00 H new ATOM 168 N PRO A 10 -6.752 -24.589 -1.083 1.00 0.00 N ATOM 169 CA PRO A 10 -5.349 -24.928 -1.454 1.00 0.00 C ATOM 170 C PRO A 10 -5.191 -25.414 -2.932 1.00 0.00 C ATOM 171 O PRO A 10 -5.854 -26.356 -3.372 1.00 0.00 O ATOM 172 CB PRO A 10 -4.980 -25.993 -0.402 1.00 0.00 C ATOM 173 CG PRO A 10 -6.301 -26.672 -0.034 1.00 0.00 C ATOM 174 CD PRO A 10 -7.356 -25.567 -0.151 1.00 0.00 C ATOM 0 HA PRO A 10 -4.681 -24.067 -1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.267 -26.712 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.515 -25.538 0.472 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.520 -27.501 -0.707 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.267 -27.081 0.976 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.299 -25.955 -0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.569 -25.115 0.818 1.00 0.00 H new ATOM 182 N TYR A 11 -4.304 -24.761 -3.702 1.00 0.00 N ATOM 183 CA TYR A 11 -4.102 -25.091 -5.146 1.00 0.00 C ATOM 184 C TYR A 11 -3.315 -26.416 -5.452 1.00 0.00 C ATOM 185 O TYR A 11 -3.636 -27.081 -6.440 1.00 0.00 O ATOM 186 CB TYR A 11 -3.492 -23.835 -5.836 1.00 0.00 C ATOM 187 CG TYR A 11 -3.580 -23.836 -7.374 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.702 -23.303 -8.018 1.00 0.00 C ATOM 189 CD2 TYR A 11 -2.550 -24.393 -8.141 1.00 0.00 C ATOM 190 CE1 TYR A 11 -4.794 -23.329 -9.409 1.00 0.00 C ATOM 191 CE2 TYR A 11 -2.647 -24.425 -9.530 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.765 -23.891 -10.163 1.00 0.00 C ATOM 193 OH TYR A 11 -3.851 -23.926 -11.528 1.00 0.00 O ATOM 0 H TYR A 11 -3.712 -24.003 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.078 -25.328 -5.569 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.999 -22.948 -5.458 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.445 -23.751 -5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.501 -22.869 -7.435 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.676 -24.800 -7.654 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.661 -22.914 -9.902 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.854 -24.865 -10.116 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.048 -24.351 -11.896 1.00 0.00 H new ATOM 203 N ILE A 12 -2.299 -26.802 -4.653 1.00 0.00 N ATOM 204 CA ILE A 12 -1.549 -28.091 -4.854 1.00 0.00 C ATOM 205 C ILE A 12 -2.307 -29.432 -4.526 1.00 0.00 C ATOM 206 O ILE A 12 -1.833 -30.488 -4.956 1.00 0.00 O ATOM 207 CB ILE A 12 -0.098 -28.035 -4.236 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.034 -27.767 -2.704 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.815 -27.037 -4.994 1.00 0.00 C ATOM 210 CD1 ILE A 12 -0.388 -28.924 -1.784 1.00 0.00 C ATOM 0 H ILE A 12 -1.968 -26.251 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.460 -28.151 -5.939 1.00 0.00 H new ATOM 0 HB ILE A 12 0.227 -29.067 -4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.072 -27.515 -2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.566 -26.892 -2.454 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.804 -27.029 -4.536 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.900 -27.342 -6.037 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.383 -26.037 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.255 -28.628 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.436 -29.166 -1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.227 -29.799 -1.994 1.00 0.00 H new ATOM 222 N LEU A 13 -3.439 -29.414 -3.791 1.00 0.00 N ATOM 223 CA LEU A 13 -4.269 -30.619 -3.518 1.00 0.00 C ATOM 224 C LEU A 13 -5.764 -30.188 -3.489 1.00 0.00 C ATOM 225 O LEU A 13 -6.182 -29.438 -2.572 1.00 0.00 O ATOM 226 CB LEU A 13 -3.780 -31.321 -2.213 1.00 0.00 C ATOM 227 CG LEU A 13 -4.260 -32.781 -1.976 1.00 0.00 C ATOM 228 CD1 LEU A 13 -3.363 -33.481 -0.939 1.00 0.00 C ATOM 229 CD2 LEU A 13 -5.722 -32.885 -1.499 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.533 -30.623 -4.378 1.00 0.00 O ATOM 0 H LEU A 13 -3.809 -28.563 -3.366 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.164 -31.365 -4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.690 -31.319 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.099 -30.717 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.193 -33.269 -2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.713 -34.502 -0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.335 -33.501 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.405 -32.937 0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.984 -33.933 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.836 -32.350 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.381 -32.445 -2.248 1.00 0.00 H new TER 243 LEU A 13