USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 -67:sc= 0.993 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 157:sc=-0.00159 (180deg=-0.157) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0662 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0149 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.683 -8.712 -47.361 1.00 0.00 C HETATM 2 O ACE A 1 -25.612 -9.254 -46.258 1.00 0.00 O HETATM 3 CH3 ACE A 1 -24.435 -8.499 -48.211 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.548 -9.021 -49.161 1.00 0.00 H new HETATM 0 H2 ACE A 1 -24.299 -7.434 -48.397 1.00 0.00 H new HETATM 0 H3 ACE A 1 -23.565 -8.890 -47.684 1.00 0.00 H new ATOM 7 N PRO A 2 -26.816 -8.296 -47.858 1.00 0.00 N ATOM 8 CA PRO A 2 -28.114 -8.434 -47.144 1.00 0.00 C ATOM 9 C PRO A 2 -28.280 -9.820 -46.524 1.00 0.00 C ATOM 10 O PRO A 2 -27.440 -10.700 -46.713 1.00 0.00 O ATOM 11 CB PRO A 2 -29.176 -8.192 -48.228 1.00 0.00 C ATOM 12 CG PRO A 2 -28.442 -7.929 -49.511 1.00 0.00 C ATOM 13 CD PRO A 2 -26.984 -7.646 -49.156 1.00 0.00 C ATOM 0 HA PRO A 2 -28.191 -7.733 -46.313 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.829 -9.059 -48.328 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.809 -7.344 -47.965 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.514 -8.789 -50.177 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.880 -7.081 -50.036 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.303 -8.056 -49.901 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.786 -6.576 -49.098 1.00 0.00 H new ATOM 21 N THR A 3 -29.369 -10.005 -45.785 1.00 0.00 N ATOM 22 CA THR A 3 -29.635 -11.287 -45.142 1.00 0.00 C ATOM 23 C THR A 3 -30.415 -12.204 -46.079 1.00 0.00 C ATOM 24 O THR A 3 -31.637 -12.312 -45.979 1.00 0.00 O ATOM 25 CB THR A 3 -30.432 -11.070 -43.854 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.130 -12.263 -43.526 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.431 -9.931 -44.056 1.00 0.00 C ATOM 0 H THR A 3 -30.077 -9.290 -45.617 1.00 0.00 H new ATOM 0 HA THR A 3 -28.681 -11.758 -44.903 1.00 0.00 H new ATOM 0 HB THR A 3 -29.751 -10.812 -43.043 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.822 -12.433 -44.199 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.998 -9.777 -43.138 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.894 -9.017 -44.308 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.114 -10.186 -44.866 1.00 0.00 H new ATOM 35 N THR A 4 -29.702 -12.861 -46.987 1.00 0.00 N ATOM 36 CA THR A 4 -30.339 -13.767 -47.935 1.00 0.00 C ATOM 37 C THR A 4 -29.379 -14.882 -48.339 1.00 0.00 C ATOM 38 O THR A 4 -28.281 -14.996 -47.795 1.00 0.00 O ATOM 39 CB THR A 4 -30.779 -12.993 -49.180 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.253 -11.675 -49.126 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.306 -12.934 -49.234 1.00 0.00 C ATOM 0 H THR A 4 -28.690 -12.784 -47.086 1.00 0.00 H new ATOM 0 HA THR A 4 -31.211 -14.211 -47.456 1.00 0.00 H new ATOM 0 HB THR A 4 -30.407 -13.497 -50.072 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.532 -11.178 -49.923 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.618 -12.383 -50.121 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.708 -13.946 -49.276 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.682 -12.431 -48.343 1.00 0.00 H new ATOM 49 N THR A 5 -29.801 -15.701 -49.296 1.00 0.00 N ATOM 50 CA THR A 5 -28.972 -16.806 -49.763 1.00 0.00 C ATOM 51 C THR A 5 -29.217 -17.070 -51.245 1.00 0.00 C ATOM 52 O THR A 5 -30.272 -16.733 -51.781 1.00 0.00 O ATOM 53 CB THR A 5 -29.284 -18.071 -48.959 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.672 -18.315 -49.023 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.886 -17.866 -47.496 1.00 0.00 C ATOM 0 H THR A 5 -30.706 -15.622 -49.761 1.00 0.00 H new ATOM 0 HA THR A 5 -27.926 -16.535 -49.621 1.00 0.00 H new ATOM 0 HB THR A 5 -28.728 -18.913 -49.371 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.110 -18.769 -46.928 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.818 -17.655 -47.436 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.446 -17.028 -47.081 1.00 0.00 H new ATOM 62 N PRO A 6 -28.261 -17.664 -51.907 1.00 0.00 N ATOM 63 CA PRO A 6 -28.354 -17.977 -53.358 1.00 0.00 C ATOM 64 C PRO A 6 -29.709 -18.572 -53.730 1.00 0.00 C ATOM 65 O PRO A 6 -30.167 -19.532 -53.109 1.00 0.00 O ATOM 66 CB PRO A 6 -27.226 -18.993 -53.604 1.00 0.00 C ATOM 67 CG PRO A 6 -26.544 -19.219 -52.287 1.00 0.00 C ATOM 68 CD PRO A 6 -26.986 -18.103 -51.343 1.00 0.00 C ATOM 0 HA PRO A 6 -28.256 -17.080 -53.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.628 -19.928 -53.996 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.521 -18.614 -54.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.811 -20.194 -51.879 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.461 -19.211 -52.410 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.102 -18.464 -50.321 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.259 -17.291 -51.313 1.00 0.00 H new ATOM 76 N LEU A 7 -30.345 -17.996 -54.744 1.00 0.00 N ATOM 77 CA LEU A 7 -31.647 -18.478 -55.189 1.00 0.00 C ATOM 78 C LEU A 7 -31.507 -19.818 -55.905 1.00 0.00 C ATOM 79 O LEU A 7 -30.600 -20.007 -56.716 1.00 0.00 O ATOM 80 CB LEU A 7 -32.287 -17.458 -56.134 1.00 0.00 C ATOM 81 CG LEU A 7 -32.434 -16.117 -55.413 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.318 -15.171 -55.861 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.792 -15.500 -55.756 1.00 0.00 C ATOM 0 H LEU A 7 -29.983 -17.200 -55.270 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.282 -18.611 -54.313 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.673 -17.338 -57.026 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.263 -17.814 -56.464 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.367 -16.275 -54.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.423 -14.215 -55.347 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.350 -15.609 -55.618 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.385 -15.013 -56.937 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.898 -14.544 -55.243 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.859 -15.343 -56.833 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.588 -16.173 -55.438 1.00 0.00 H new ATOM 95 N LYS A 8 -32.409 -20.744 -55.598 1.00 0.00 N ATOM 96 CA LYS A 8 -32.375 -22.064 -56.219 1.00 0.00 C ATOM 97 C LYS A 8 -33.725 -22.759 -56.072 1.00 0.00 C ATOM 98 O LYS A 8 -33.812 -23.980 -56.197 1.00 0.00 O ATOM 99 CB LYS A 8 -31.286 -22.919 -55.570 1.00 0.00 C ATOM 100 CG LYS A 8 -30.354 -23.468 -56.652 1.00 0.00 C ATOM 101 CD LYS A 8 -29.251 -24.303 -56.001 1.00 0.00 C ATOM 102 CE LYS A 8 -27.888 -23.847 -56.526 1.00 0.00 C ATOM 103 NZ LYS A 8 -27.576 -22.493 -55.988 1.00 0.00 N ATOM 0 H LYS A 8 -33.167 -20.608 -54.929 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.155 -21.941 -57.279 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.719 -22.323 -54.855 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.737 -23.740 -55.013 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.918 -24.078 -57.357 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.916 -22.647 -57.220 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.290 -24.194 -54.917 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.402 -25.360 -56.221 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -27.116 -24.556 -56.227 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -27.895 -23.824 -57.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -26.547 -22.342 -56.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.040 -21.771 -56.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -27.923 -22.420 -55.010 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.790 -22.049 -55.815 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.385 -20.616 -49.284 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.891 -19.431 -49.857 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.401 -19.597 -50.046 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.960 -18.412 -50.684 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.056 -19.819 -48.682 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.423 -20.159 -48.863 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.340 -20.959 -47.952 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.605 -22.186 -48.616 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.834 -20.695 -47.950 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.108 -21.850 -47.256 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.718 -21.449 -45.952 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.664 -18.503 -51.807 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.887 -19.574 -52.374 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.245 -17.200 -52.346 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.003 -22.279 -49.384 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.521 -21.134 -48.859 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.808 -17.496 -50.261 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.917 -16.767 -51.605 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.436 -16.500 -52.555 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.798 -17.400 -53.264 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.232 -22.143 -47.835 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.629 -19.764 -47.422 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.700 -21.017 -46.925 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.983 -18.906 -48.091 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.594 -20.458 -50.686 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.255 -22.189 -45.507 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.760 -22.722 -47.200 1.00 10.00 H new