USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 hydrogens (0 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 -18:sc= 0.454 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.980 -10.602 -47.714 1.00 0.00 N ATOM 22 CA THR A 3 -30.400 -10.226 -49.058 1.00 0.00 C ATOM 23 C THR A 3 -30.545 -11.462 -49.941 1.00 0.00 C ATOM 24 O THR A 3 -31.609 -11.710 -50.506 1.00 0.00 O ATOM 25 CB THR A 3 -29.374 -9.273 -49.677 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.064 -9.716 -49.354 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.588 -7.861 -49.127 1.00 0.00 C ATOM 0 HA THR A 3 -31.367 -9.727 -48.990 1.00 0.00 H new ATOM 0 HB THR A 3 -29.497 -9.260 -50.760 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.106 -10.337 -48.597 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.857 -7.184 -49.569 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.594 -7.522 -49.376 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.466 -7.870 -48.044 1.00 0.00 H new ATOM 35 N THR A 4 -29.468 -12.232 -50.053 1.00 0.00 N ATOM 36 CA THR A 4 -29.488 -13.440 -50.869 1.00 0.00 C ATOM 37 C THR A 4 -28.515 -14.477 -50.315 1.00 0.00 C ATOM 38 O THR A 4 -27.578 -14.138 -49.592 1.00 0.00 O ATOM 39 CB THR A 4 -29.112 -13.101 -52.314 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.463 -11.839 -52.347 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.375 -13.053 -53.175 1.00 0.00 C ATOM 0 H THR A 4 -28.577 -12.043 -49.593 1.00 0.00 H new ATOM 0 HA THR A 4 -30.495 -13.856 -50.845 1.00 0.00 H new ATOM 0 HB THR A 4 -28.440 -13.865 -52.705 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.220 -11.620 -53.271 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.105 -12.812 -54.203 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.871 -14.023 -53.148 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.050 -12.290 -52.788 1.00 0.00 H new ATOM 49 N THR A 5 -28.746 -15.739 -50.658 1.00 0.00 N ATOM 50 CA THR A 5 -27.886 -16.819 -50.188 1.00 0.00 C ATOM 51 C THR A 5 -27.831 -17.948 -51.213 1.00 0.00 C ATOM 52 O THR A 5 -28.720 -18.082 -52.054 1.00 0.00 O ATOM 53 CB THR A 5 -28.402 -17.356 -48.852 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.802 -17.178 -48.812 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.766 -16.568 -47.708 1.00 0.00 C ATOM 0 H THR A 5 -29.516 -16.039 -51.256 1.00 0.00 H new ATOM 0 HA THR A 5 -26.880 -16.423 -50.052 1.00 0.00 H new ATOM 0 HB THR A 5 -28.149 -18.411 -48.750 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.151 -17.519 -47.962 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.133 -16.950 -46.755 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.682 -16.677 -47.749 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.028 -15.514 -47.802 1.00 0.00 H new ATOM 62 N PRO A 6 -26.803 -18.750 -51.155 1.00 0.00 N ATOM 63 CA PRO A 6 -26.609 -19.888 -52.093 1.00 0.00 C ATOM 64 C PRO A 6 -27.892 -20.692 -52.293 1.00 0.00 C ATOM 65 O PRO A 6 -28.052 -21.772 -51.725 1.00 0.00 O ATOM 66 CB PRO A 6 -25.522 -20.751 -51.435 1.00 0.00 C ATOM 67 CG PRO A 6 -25.145 -20.077 -50.148 1.00 0.00 C ATOM 68 CD PRO A 6 -25.713 -18.659 -50.186 1.00 0.00 C ATOM 0 HA PRO A 6 -26.327 -19.542 -53.087 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.891 -21.760 -51.248 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.655 -20.845 -52.089 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.545 -20.627 -49.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.062 -20.053 -50.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.073 -18.345 -49.206 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.960 -17.934 -50.496 1.00 0.00 H new ATOM 76 N LEU A 7 -28.798 -20.159 -53.106 1.00 0.00 N ATOM 77 CA LEU A 7 -30.060 -20.838 -53.379 1.00 0.00 C ATOM 78 C LEU A 7 -30.778 -20.185 -54.555 1.00 0.00 C ATOM 79 O LEU A 7 -30.143 -19.712 -55.498 1.00 0.00 O ATOM 80 CB LEU A 7 -30.956 -20.788 -52.140 1.00 0.00 C ATOM 81 CG LEU A 7 -31.917 -21.979 -52.157 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.272 -23.166 -51.439 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.214 -21.596 -51.443 1.00 0.00 C ATOM 0 H LEU A 7 -28.684 -19.265 -53.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.845 -21.876 -53.632 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.347 -20.811 -51.236 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.518 -19.854 -52.122 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.136 -22.254 -53.189 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.956 -24.014 -51.451 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.347 -23.439 -51.946 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.053 -22.892 -50.407 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.899 -22.443 -51.454 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.994 -21.321 -50.411 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.674 -20.750 -51.954 1.00 0.00 H new