USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 Single : A 3 THR OG1 : rot 180:sc= 0.248 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0804 USER MOD Single : A 10 A2G O4 : rot 92:sc= -0.0318 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.864 -8.593 -44.718 1.00 0.00 C HETATM 2 O ACE A 1 -29.892 -8.359 -45.435 1.00 0.00 O HETATM 3 CH3 ACE A 1 -31.511 -7.488 -43.889 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.553 -7.372 -44.187 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.463 -7.750 -42.832 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.980 -6.551 -44.055 1.00 0.00 H new ATOM 7 N PRO A 2 -31.388 -9.785 -44.628 1.00 0.00 N ATOM 8 CA PRO A 2 -30.864 -10.959 -45.376 1.00 0.00 C ATOM 9 C PRO A 2 -30.557 -10.619 -46.833 1.00 0.00 C ATOM 10 O PRO A 2 -31.363 -9.988 -47.516 1.00 0.00 O ATOM 11 CB PRO A 2 -31.987 -12.004 -45.286 1.00 0.00 C ATOM 12 CG PRO A 2 -33.102 -11.383 -44.497 1.00 0.00 C ATOM 13 CD PRO A 2 -32.540 -10.145 -43.804 1.00 0.00 C ATOM 0 HA PRO A 2 -29.922 -11.313 -44.957 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.330 -12.288 -46.281 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.630 -12.912 -44.800 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.931 -11.113 -45.152 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.492 -12.089 -43.764 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.273 -9.339 -43.765 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.247 -10.359 -42.776 1.00 0.00 H new ATOM 21 N THR A 3 -29.386 -11.041 -47.300 1.00 0.00 N ATOM 22 CA THR A 3 -28.984 -10.776 -48.676 1.00 0.00 C ATOM 23 C THR A 3 -29.473 -11.884 -49.602 1.00 0.00 C ATOM 24 O THR A 3 -30.657 -11.951 -49.934 1.00 0.00 O ATOM 25 CB THR A 3 -27.460 -10.671 -48.763 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.872 -11.807 -48.144 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.991 -9.401 -48.051 1.00 0.00 C ATOM 0 H THR A 3 -28.704 -11.564 -46.750 1.00 0.00 H new ATOM 0 HA THR A 3 -29.432 -9.833 -48.990 1.00 0.00 H new ATOM 0 HB THR A 3 -27.159 -10.630 -49.810 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.896 -11.742 -48.201 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.905 -9.328 -48.114 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.441 -8.530 -48.527 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.292 -9.439 -47.004 1.00 0.00 H new ATOM 35 N THR A 4 -28.555 -12.753 -50.013 1.00 0.00 N ATOM 36 CA THR A 4 -28.905 -13.856 -50.900 1.00 0.00 C ATOM 37 C THR A 4 -27.982 -15.047 -50.664 1.00 0.00 C ATOM 38 O THR A 4 -26.865 -14.891 -50.171 1.00 0.00 O ATOM 39 CB THR A 4 -28.799 -13.407 -52.359 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.486 -12.922 -52.609 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.816 -12.298 -52.630 1.00 0.00 C ATOM 0 H THR A 4 -27.571 -12.716 -49.748 1.00 0.00 H new ATOM 0 HA THR A 4 -29.930 -14.158 -50.687 1.00 0.00 H new ATOM 0 HB THR A 4 -29.006 -14.252 -53.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.416 -12.635 -53.544 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.739 -11.980 -53.670 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.822 -12.672 -52.439 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.613 -11.451 -51.975 1.00 0.00 H new ATOM 49 N THR A 5 -28.457 -16.237 -51.019 1.00 0.00 N ATOM 50 CA THR A 5 -27.665 -17.449 -50.841 1.00 0.00 C ATOM 51 C THR A 5 -28.006 -18.475 -51.916 1.00 0.00 C ATOM 52 O THR A 5 -29.084 -18.434 -52.511 1.00 0.00 O ATOM 53 CB THR A 5 -27.932 -18.048 -49.458 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.167 -17.559 -48.985 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.829 -17.624 -48.487 1.00 0.00 C ATOM 0 H THR A 5 -29.379 -16.388 -51.428 1.00 0.00 H new ATOM 0 HA THR A 5 -26.610 -17.187 -50.927 1.00 0.00 H new ATOM 0 HB THR A 5 -27.953 -19.135 -49.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.024 -18.053 -47.504 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.866 -17.979 -48.853 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.810 -16.537 -48.411 1.00 0.00 H new ATOM 62 N PRO A 6 -27.107 -19.387 -52.172 1.00 0.00 N ATOM 63 CA PRO A 6 -27.291 -20.437 -53.208 1.00 0.00 C ATOM 64 C PRO A 6 -28.683 -21.061 -53.150 1.00 0.00 C ATOM 65 O PRO A 6 -28.823 -22.278 -53.015 1.00 0.00 O ATOM 66 CB PRO A 6 -26.210 -21.484 -52.889 1.00 0.00 C ATOM 67 CG PRO A 6 -25.462 -20.989 -51.687 1.00 0.00 C ATOM 68 CD PRO A 6 -25.817 -19.516 -51.498 1.00 0.00 C ATOM 0 HA PRO A 6 -27.200 -20.028 -54.214 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.661 -22.456 -52.689 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.536 -21.613 -53.736 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.734 -21.565 -50.803 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.388 -21.109 -51.828 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.887 -19.252 -50.443 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.066 -18.862 -51.941 1.00 0.00 H new ATOM 76 N LEU A 7 -29.708 -20.221 -53.253 1.00 0.00 N ATOM 77 CA LEU A 7 -31.084 -20.704 -53.224 1.00 0.00 C ATOM 78 C LEU A 7 -31.450 -21.356 -54.553 1.00 0.00 C ATOM 79 O LEU A 7 -31.461 -22.581 -54.672 1.00 0.00 O ATOM 80 CB LEU A 7 -32.038 -19.542 -52.943 1.00 0.00 C ATOM 81 CG LEU A 7 -33.316 -20.076 -52.294 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.925 -21.161 -53.182 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.980 -20.669 -50.924 1.00 0.00 C ATOM 0 H LEU A 7 -29.614 -19.211 -53.356 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.173 -21.447 -52.431 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.560 -18.816 -52.286 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.278 -19.022 -53.871 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.031 -19.262 -52.174 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.836 -21.541 -52.719 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.163 -20.740 -54.159 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.211 -21.976 -53.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.889 -21.050 -50.460 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.266 -21.483 -51.045 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.545 -19.896 -50.290 1.00 0.00 H new ATOM 95 N LYS A 8 -31.751 -20.529 -55.549 1.00 0.00 N ATOM 96 CA LYS A 8 -32.117 -21.037 -56.867 1.00 0.00 C ATOM 97 C LYS A 8 -30.872 -21.458 -57.642 1.00 0.00 C ATOM 98 O LYS A 8 -30.121 -22.323 -57.190 1.00 0.00 O ATOM 99 CB LYS A 8 -32.869 -19.961 -57.651 1.00 0.00 C ATOM 100 CG LYS A 8 -34.133 -19.563 -56.888 1.00 0.00 C ATOM 101 CD LYS A 8 -35.094 -18.836 -57.832 1.00 0.00 C ATOM 102 CE LYS A 8 -34.399 -17.605 -58.418 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.412 -16.545 -58.688 1.00 0.00 N ATOM 0 H LYS A 8 -31.749 -19.512 -55.470 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.761 -21.906 -56.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.230 -19.090 -57.798 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.131 -20.334 -58.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.614 -20.449 -56.474 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.875 -18.918 -56.048 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.409 -19.505 -58.633 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.993 -18.537 -57.293 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.645 -17.234 -57.723 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.880 -17.871 -59.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.941 -15.708 -59.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -36.115 -16.902 -59.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.887 -16.285 -57.800 1.00 0.00 H new HETATM 117 N NH2 A 9 -30.610 -20.898 -58.791 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.812 -19.572 -47.995 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.100 -18.617 -48.991 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.486 -18.035 -48.710 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.849 -17.077 -49.748 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.474 -17.349 -47.342 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.796 -16.971 -46.990 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.925 -18.317 -46.292 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.853 -19.373 -46.088 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.593 -18.895 -46.777 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.060 -19.894 -45.749 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.254 -19.212 -44.799 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.977 -17.206 -50.437 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.776 -18.124 -50.250 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.206 -16.188 -51.549 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.638 -20.118 -46.687 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.179 -17.643 -46.389 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.226 -16.295 -49.948 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.226 -15.184 -51.125 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.399 -16.258 -52.278 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.157 -16.393 -52.040 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.477 -20.668 -46.247 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.871 -18.089 -46.911 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.770 -17.784 -45.354 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.842 -16.462 -47.386 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.223 -18.838 -48.708 1.00 10.00 H new HETATM 0 H15 A2G A 10 -27.914 -19.852 -44.139 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.889 -20.393 -45.247 1.00 10.00 H new