USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.176 (180deg=-0.946) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0537 USER MOD Single : A 10 A2G O4 : rot 121:sc= 1.19 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.949 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.0513 USER MOD Single : A 11 A2G O4 : rot 88:sc= -0.092 USER MOD Single : A 11 A2G O6 : rot -20:sc= 0.398 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.842 -6.609 -36.450 1.00 0.00 C HETATM 2 O ACE A 1 -27.042 -5.707 -35.638 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.892 -6.970 -37.496 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.473 -6.835 -38.493 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.193 -8.010 -37.366 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.761 -6.323 -37.377 1.00 0.00 H new ATOM 7 N PRO A 2 -25.734 -7.300 -36.460 1.00 0.00 N ATOM 8 CA PRO A 2 -24.623 -7.064 -35.501 1.00 0.00 C ATOM 9 C PRO A 2 -24.323 -5.577 -35.329 1.00 0.00 C ATOM 10 O PRO A 2 -23.675 -4.962 -36.177 1.00 0.00 O ATOM 11 CB PRO A 2 -23.420 -7.794 -36.119 1.00 0.00 C ATOM 12 CG PRO A 2 -23.894 -8.412 -37.401 1.00 0.00 C ATOM 13 CD PRO A 2 -25.420 -8.384 -37.389 1.00 0.00 C ATOM 0 HA PRO A 2 -24.870 -7.427 -34.504 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.601 -7.099 -36.305 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.041 -8.558 -35.439 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.507 -7.860 -38.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -23.530 -9.436 -37.490 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.826 -8.192 -38.382 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.836 -9.334 -37.053 1.00 0.00 H new ATOM 21 N THR A 3 -24.798 -5.006 -34.226 1.00 0.00 N ATOM 22 CA THR A 3 -24.573 -3.591 -33.954 1.00 0.00 C ATOM 23 C THR A 3 -23.299 -3.397 -33.139 1.00 0.00 C ATOM 24 O THR A 3 -22.924 -4.257 -32.341 1.00 0.00 O ATOM 25 CB THR A 3 -25.765 -3.012 -33.188 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.740 -1.594 -33.280 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.683 -3.432 -31.720 1.00 0.00 C ATOM 0 H THR A 3 -25.336 -5.497 -33.512 1.00 0.00 H new ATOM 0 HA THR A 3 -24.464 -3.070 -34.905 1.00 0.00 H new ATOM 0 HB THR A 3 -26.693 -3.388 -33.619 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.503 -1.221 -32.792 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.532 -3.019 -31.175 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.702 -4.520 -31.651 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.756 -3.057 -31.285 1.00 0.00 H new ATOM 35 N THR A 4 -22.637 -2.263 -33.345 1.00 0.00 N ATOM 36 CA THR A 4 -21.406 -1.967 -32.622 1.00 0.00 C ATOM 37 C THR A 4 -21.375 -0.504 -32.192 1.00 0.00 C ATOM 38 O THR A 4 -22.300 0.257 -32.478 1.00 0.00 O ATOM 39 CB THR A 4 -20.196 -2.265 -33.510 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.566 -2.072 -34.857 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.758 -3.718 -33.321 1.00 0.00 C ATOM 0 H THR A 4 -22.930 -1.539 -34.001 1.00 0.00 H new ATOM 0 HA THR A 4 -21.369 -2.596 -31.732 1.00 0.00 H new ATOM 0 HB THR A 4 -19.374 -1.602 -33.241 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.896 -3.924 -33.956 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.488 -3.884 -32.278 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.577 -4.383 -33.594 1.00 0.00 H new ATOM 48 N THR A 5 -20.307 -0.117 -31.503 1.00 0.00 N ATOM 49 CA THR A 5 -20.167 1.258 -31.038 1.00 0.00 C ATOM 50 C THR A 5 -19.326 2.072 -32.016 1.00 0.00 C ATOM 51 O THR A 5 -18.511 1.522 -32.759 1.00 0.00 O ATOM 52 CB THR A 5 -19.507 1.278 -29.657 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.696 0.131 -29.528 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.582 1.246 -28.569 1.00 0.00 C ATOM 0 H THR A 5 -19.531 -0.731 -31.256 1.00 0.00 H new ATOM 0 HA THR A 5 -21.160 1.702 -30.973 1.00 0.00 H new ATOM 0 HB THR A 5 -18.910 2.183 -29.551 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.107 1.260 -27.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.230 2.117 -28.672 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.176 0.338 -28.671 1.00 0.00 H new ATOM 61 N PRO A 6 -19.512 3.364 -32.026 1.00 0.00 N ATOM 62 CA PRO A 6 -18.769 4.283 -32.930 1.00 0.00 C ATOM 63 C PRO A 6 -17.279 3.957 -32.977 1.00 0.00 C ATOM 64 O PRO A 6 -16.524 4.327 -32.077 1.00 0.00 O ATOM 65 CB PRO A 6 -19.004 5.680 -32.333 1.00 0.00 C ATOM 66 CG PRO A 6 -19.864 5.498 -31.117 1.00 0.00 C ATOM 67 CD PRO A 6 -20.452 4.090 -31.176 1.00 0.00 C ATOM 0 HA PRO A 6 -19.115 4.200 -33.960 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.057 6.151 -32.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.493 6.332 -33.057 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.276 5.630 -30.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.658 6.244 -31.094 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.524 3.643 -30.184 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.457 4.092 -31.599 1.00 0.00 H new ATOM 75 N LEU A 7 -16.862 3.265 -34.031 1.00 0.00 N ATOM 76 CA LEU A 7 -15.461 2.894 -34.184 1.00 0.00 C ATOM 77 C LEU A 7 -14.793 2.746 -32.820 1.00 0.00 C ATOM 78 O LEU A 7 -15.410 2.273 -31.865 1.00 0.00 O ATOM 79 CB LEU A 7 -14.724 3.956 -35.002 1.00 0.00 C ATOM 80 CG LEU A 7 -13.523 3.321 -35.705 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.960 2.772 -37.064 1.00 0.00 C ATOM 82 CD2 LEU A 7 -12.434 4.376 -35.907 1.00 0.00 C ATOM 0 H LEU A 7 -17.470 2.951 -34.788 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.414 1.938 -34.705 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.398 4.395 -35.737 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.391 4.765 -34.351 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.132 2.508 -35.093 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.105 2.319 -37.566 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.736 2.020 -36.920 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.351 3.585 -37.676 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.578 3.924 -36.408 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.824 5.189 -36.519 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.123 4.767 -34.939 1.00 0.00 H new ATOM 94 N LYS A 8 -13.532 3.153 -32.737 1.00 0.00 N ATOM 95 CA LYS A 8 -12.791 3.060 -31.484 1.00 0.00 C ATOM 96 C LYS A 8 -13.163 4.213 -30.556 1.00 0.00 C ATOM 97 O LYS A 8 -12.810 5.362 -30.820 1.00 0.00 O ATOM 98 CB LYS A 8 -11.287 3.092 -31.762 1.00 0.00 C ATOM 99 CG LYS A 8 -10.523 3.155 -30.438 1.00 0.00 C ATOM 100 CD LYS A 8 -9.196 2.405 -30.578 1.00 0.00 C ATOM 101 CE LYS A 8 -8.405 2.518 -29.273 1.00 0.00 C ATOM 102 NZ LYS A 8 -9.275 2.120 -28.130 1.00 0.00 N ATOM 0 H LYS A 8 -13.004 3.548 -33.515 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.050 2.119 -30.999 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.991 2.205 -32.323 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.039 3.956 -32.378 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.339 4.193 -30.161 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.120 2.714 -29.640 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.382 1.357 -30.813 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.617 2.820 -31.403 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.523 1.878 -29.313 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.052 3.540 -29.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.683 1.901 -27.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.920 2.901 -27.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.829 1.280 -28.392 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.858 3.973 -29.478 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.668 -2.822 -35.989 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.474 -1.710 -35.671 1.00 0.00 C HETATM 122 C2 A2G A 10 -20.021 -1.128 -36.976 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.857 0.033 -36.695 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.835 -2.201 -37.701 1.00 0.00 C HETATM 125 O3 A2G A 10 -21.238 -1.712 -38.971 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.977 -3.454 -37.886 1.00 0.00 C HETATM 127 O4 A2G A 10 -18.908 -3.169 -38.776 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.412 -3.890 -36.533 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.482 -5.090 -36.723 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.312 -4.677 -37.415 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.614 1.209 -37.265 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.685 1.393 -38.051 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.595 2.330 -36.939 1.00 0.00 C HETATM 0 HO4 A2G A 10 -18.054 -3.334 -38.325 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -20.608 -2.020 -39.655 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.642 -0.059 -36.050 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.596 2.042 -37.259 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.596 2.511 -35.864 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.295 3.239 -37.460 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.992 -5.874 -37.284 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.230 -4.165 -35.867 1.00 0.00 H new HETATM 0 H4 A2G A 10 -20.589 -4.256 -38.299 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.717 -2.448 -37.110 1.00 0.00 H new HETATM 0 H2 A2G A 10 -19.192 -0.812 -37.609 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.715 -5.445 -37.536 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.215 -5.513 -35.755 1.00 0.00 H new HETATM 148 O A2G A 11 -17.967 0.315 -27.319 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.592 0.344 -28.678 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.579 -0.777 -28.919 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.157 -0.781 -30.315 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.221 -2.119 -28.559 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.249 -3.150 -28.656 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.760 -2.058 -27.128 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.676 -1.937 -26.219 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.687 -0.850 -26.983 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.159 -0.734 -25.532 1.00 0.00 C HETATM 158 O6 A2G A 11 -19.315 0.636 -25.194 1.00 0.00 O HETATM 159 C7 A2G A 11 -14.872 -0.705 -30.643 1.00 0.00 C HETATM 160 O7 A2G A 11 -13.970 -0.629 -29.810 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.563 -0.628 -32.135 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.461 -0.990 -26.090 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.748 -3.207 -27.816 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.860 -0.843 -31.051 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.949 -1.518 -32.633 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.035 0.258 -32.559 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.484 -0.570 -32.281 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.437 -1.204 -24.865 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.549 -0.970 -27.639 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.316 -2.970 -26.910 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.040 -2.327 -29.247 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.701 -0.614 -28.294 1.00 0.00 H new HETATM 0 H15 A2G A 11 -18.795 1.187 -25.815 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.104 -1.262 -25.402 1.00 0.00 H new