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 Set 1.1: A 3 THR OG1 : rot -77:sc= 0.639 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.718 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0763 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0857 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0687 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.278 -9.781 -42.818 1.00 0.00 C HETATM 2 O ACE A 1 -29.457 -8.737 -43.447 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.815 -9.943 -41.400 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.509 -10.783 -41.367 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.987 -10.130 -40.716 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.334 -9.032 -41.101 1.00 0.00 H new ATOM 7 N PRO A 2 -28.627 -10.792 -43.324 1.00 0.00 N ATOM 8 CA PRO A 2 -28.046 -10.779 -44.693 1.00 0.00 C ATOM 9 C PRO A 2 -29.016 -10.200 -45.720 1.00 0.00 C ATOM 10 O PRO A 2 -30.196 -10.002 -45.432 1.00 0.00 O ATOM 11 CB PRO A 2 -27.745 -12.255 -44.997 1.00 0.00 C ATOM 12 CG PRO A 2 -28.171 -13.046 -43.794 1.00 0.00 C ATOM 13 CD PRO A 2 -28.374 -12.061 -42.645 1.00 0.00 C ATOM 0 HA PRO A 2 -27.159 -10.148 -44.746 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.284 -12.584 -45.885 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.683 -12.399 -45.197 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.093 -13.590 -44.000 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.415 -13.787 -43.535 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.212 -12.351 -42.011 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.494 -12.005 -42.004 1.00 0.00 H new ATOM 21 N THR A 3 -28.509 -9.933 -46.920 1.00 0.00 N ATOM 22 CA THR A 3 -29.340 -9.378 -47.982 1.00 0.00 C ATOM 23 C THR A 3 -30.001 -10.495 -48.783 1.00 0.00 C ATOM 24 O THR A 3 -31.207 -10.463 -49.033 1.00 0.00 O ATOM 25 CB THR A 3 -28.488 -8.514 -48.914 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.817 -8.811 -50.263 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.006 -8.806 -48.672 1.00 0.00 C ATOM 0 H THR A 3 -27.535 -10.090 -47.180 1.00 0.00 H new ATOM 0 HA THR A 3 -30.117 -8.764 -47.527 1.00 0.00 H new ATOM 0 HB THR A 3 -28.685 -7.461 -48.715 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.400 -9.659 -50.522 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.400 -8.190 -49.337 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.755 -8.578 -47.636 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.805 -9.859 -48.870 1.00 0.00 H new ATOM 35 N THR A 4 -29.206 -11.481 -49.184 1.00 0.00 N ATOM 36 CA THR A 4 -29.727 -12.602 -49.957 1.00 0.00 C ATOM 37 C THR A 4 -28.913 -13.864 -49.692 1.00 0.00 C ATOM 38 O THR A 4 -27.971 -13.853 -48.899 1.00 0.00 O ATOM 39 CB THR A 4 -29.683 -12.273 -51.452 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.936 -11.080 -51.650 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.106 -12.080 -51.975 1.00 0.00 C ATOM 0 H THR A 4 -28.206 -11.527 -48.988 1.00 0.00 H new ATOM 0 HA THR A 4 -30.759 -12.777 -49.652 1.00 0.00 H new ATOM 0 HB THR A 4 -29.209 -13.093 -51.992 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.905 -10.868 -52.606 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.074 -11.846 -53.039 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.677 -12.996 -51.822 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.583 -11.261 -51.437 1.00 0.00 H new ATOM 49 N THR A 5 -29.280 -14.951 -50.364 1.00 0.00 N ATOM 50 CA THR A 5 -28.576 -16.216 -50.193 1.00 0.00 C ATOM 51 C THR A 5 -28.586 -17.015 -51.493 1.00 0.00 C ATOM 52 O THR A 5 -29.468 -16.840 -52.334 1.00 0.00 O ATOM 53 CB THR A 5 -29.237 -17.051 -49.094 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.631 -17.094 -49.319 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.971 -16.397 -47.738 1.00 0.00 C ATOM 0 H THR A 5 -30.055 -14.981 -51.027 1.00 0.00 H new ATOM 0 HA THR A 5 -27.547 -15.991 -49.913 1.00 0.00 H new ATOM 0 HB THR A 5 -28.829 -18.062 -49.104 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.440 -16.988 -46.951 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.896 -16.347 -47.563 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.387 -15.390 -47.732 1.00 0.00 H new ATOM 62 N PRO A 6 -27.631 -17.887 -51.663 1.00 0.00 N ATOM 63 CA PRO A 6 -27.518 -18.735 -52.880 1.00 0.00 C ATOM 64 C PRO A 6 -28.864 -19.326 -53.288 1.00 0.00 C ATOM 65 O PRO A 6 -29.390 -20.218 -52.622 1.00 0.00 O ATOM 66 CB PRO A 6 -26.533 -19.848 -52.481 1.00 0.00 C ATOM 67 CG PRO A 6 -26.130 -19.587 -51.059 1.00 0.00 C ATOM 68 CD PRO A 6 -26.552 -18.160 -50.715 1.00 0.00 C ATOM 0 HA PRO A 6 -27.179 -18.160 -53.742 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.000 -20.828 -52.576 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.662 -19.845 -53.136 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.609 -20.300 -50.388 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.054 -19.708 -50.937 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.894 -18.080 -49.683 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.727 -17.458 -50.833 1.00 0.00 H new ATOM 76 N LEU A 7 -29.418 -18.821 -54.385 1.00 0.00 N ATOM 77 CA LEU A 7 -30.707 -19.303 -54.870 1.00 0.00 C ATOM 78 C LEU A 7 -30.567 -20.697 -55.472 1.00 0.00 C ATOM 79 O LEU A 7 -29.456 -21.179 -55.694 1.00 0.00 O ATOM 80 CB LEU A 7 -31.260 -18.343 -55.924 1.00 0.00 C ATOM 81 CG LEU A 7 -30.340 -18.340 -57.145 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.024 -19.067 -58.304 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.045 -16.895 -57.556 1.00 0.00 C ATOM 0 H LEU A 7 -28.999 -18.084 -54.952 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.396 -19.352 -54.026 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.266 -18.646 -56.214 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.336 -17.337 -55.511 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.408 -18.848 -56.897 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.367 -19.064 -59.174 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.237 -20.096 -58.013 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.956 -18.560 -58.552 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.389 -16.891 -58.427 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.978 -16.389 -57.803 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.557 -16.375 -56.732 1.00 0.00 H new ATOM 95 N LYS A 8 -31.700 -21.340 -55.732 1.00 0.00 N ATOM 96 CA LYS A 8 -31.690 -22.681 -56.309 1.00 0.00 C ATOM 97 C LYS A 8 -31.426 -22.617 -57.809 1.00 0.00 C ATOM 98 O LYS A 8 -30.273 -22.649 -58.239 1.00 0.00 O ATOM 99 CB LYS A 8 -33.033 -23.368 -56.053 1.00 0.00 C ATOM 100 CG LYS A 8 -33.042 -23.967 -54.646 1.00 0.00 C ATOM 101 CD LYS A 8 -34.395 -24.630 -54.381 1.00 0.00 C ATOM 102 CE LYS A 8 -34.376 -25.298 -53.005 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.550 -26.770 -53.165 1.00 0.00 N ATOM 0 H LYS A 8 -32.630 -20.959 -55.555 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.892 -23.254 -55.837 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.846 -22.650 -56.159 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.200 -24.150 -56.793 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.241 -24.699 -54.546 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.856 -23.188 -53.907 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.191 -23.887 -54.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.607 -25.370 -55.153 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.435 -25.085 -52.499 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.172 -24.893 -52.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.537 -27.225 -52.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.459 -26.963 -53.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.775 -27.150 -53.745 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.431 -22.528 -58.637 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.700 -19.403 -48.847 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.995 -18.383 -49.783 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.501 -18.402 -50.055 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.844 -17.390 -51.046 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.259 -18.143 -48.753 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.649 -18.342 -48.965 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.766 -19.101 -47.667 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.186 -20.422 -47.976 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.237 -19.055 -47.590 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.748 -20.067 -46.552 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.507 -19.926 -45.361 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.239 -17.732 -52.268 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.340 -18.902 -52.637 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.627 -16.586 -53.196 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.496 -20.868 -48.509 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.871 -19.285 -48.817 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.780 -16.403 -50.798 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.455 -16.028 -52.758 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.773 -15.922 -53.331 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.931 -16.988 -54.163 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.690 -19.908 -46.343 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.918 -18.051 -47.309 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.183 -18.801 -46.706 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.083 -17.116 -48.434 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.783 -19.380 -50.445 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.196 -20.575 -44.696 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.847 -21.080 -46.941 1.00 10.00 H new