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 Single : A 3 THR OG1 : rot 36:sc= 0.31 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.429 -9.778 -46.665 1.00 0.00 N ATOM 22 CA THR A 3 -30.001 -10.819 -45.818 1.00 0.00 C ATOM 23 C THR A 3 -30.702 -11.877 -46.665 1.00 0.00 C ATOM 24 O THR A 3 -31.924 -12.017 -46.612 1.00 0.00 O ATOM 25 CB THR A 3 -31.003 -10.203 -44.838 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.427 -9.053 -44.236 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.356 -11.226 -43.758 1.00 0.00 C ATOM 0 HA THR A 3 -29.192 -11.293 -45.262 1.00 0.00 H new ATOM 0 HB THR A 3 -31.908 -9.917 -45.373 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.872 -8.583 -44.893 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.069 -10.787 -43.060 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.798 -12.108 -44.222 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.453 -11.514 -43.220 1.00 0.00 H new ATOM 35 N THR A 4 -29.921 -12.618 -47.444 1.00 0.00 N ATOM 36 CA THR A 4 -30.481 -13.661 -48.296 1.00 0.00 C ATOM 37 C THR A 4 -29.469 -14.783 -48.504 1.00 0.00 C ATOM 38 O THR A 4 -28.409 -14.802 -47.879 1.00 0.00 O ATOM 39 CB THR A 4 -30.884 -13.071 -49.649 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.564 -11.688 -49.673 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.388 -13.253 -49.861 1.00 0.00 C ATOM 0 H THR A 4 -28.908 -12.518 -47.503 1.00 0.00 H new ATOM 0 HA THR A 4 -31.363 -14.072 -47.805 1.00 0.00 H new ATOM 0 HB THR A 4 -30.344 -13.584 -50.445 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.820 -11.308 -50.539 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.673 -12.832 -50.825 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.632 -14.315 -49.842 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.932 -12.742 -49.067 1.00 0.00 H new ATOM 49 N THR A 5 -29.805 -15.715 -49.390 1.00 0.00 N ATOM 50 CA THR A 5 -28.924 -16.841 -49.678 1.00 0.00 C ATOM 51 C THR A 5 -29.068 -17.269 -51.142 1.00 0.00 C ATOM 52 O THR A 5 -30.102 -17.021 -51.765 1.00 0.00 O ATOM 53 CB THR A 5 -29.247 -18.011 -48.746 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.638 -18.253 -48.784 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.852 -17.654 -47.315 1.00 0.00 C ATOM 0 H THR A 5 -30.677 -15.713 -49.919 1.00 0.00 H new ATOM 0 HA THR A 5 -27.892 -16.533 -49.509 1.00 0.00 H new ATOM 0 HB THR A 5 -28.696 -18.895 -49.068 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.856 -19.002 -48.191 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.084 -18.490 -46.654 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.783 -17.444 -47.274 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.407 -16.773 -46.993 1.00 0.00 H new ATOM 62 N PRO A 6 -28.062 -17.891 -51.703 1.00 0.00 N ATOM 63 CA PRO A 6 -28.097 -18.345 -53.121 1.00 0.00 C ATOM 64 C PRO A 6 -29.351 -19.159 -53.434 1.00 0.00 C ATOM 65 O PRO A 6 -29.458 -20.322 -53.046 1.00 0.00 O ATOM 66 CB PRO A 6 -26.844 -19.213 -53.296 1.00 0.00 C ATOM 67 CG PRO A 6 -26.134 -19.245 -51.977 1.00 0.00 C ATOM 68 CD PRO A 6 -26.794 -18.223 -51.053 1.00 0.00 C ATOM 0 HA PRO A 6 -28.118 -17.493 -53.801 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.116 -20.221 -53.610 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.197 -18.801 -54.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.188 -20.242 -51.541 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.077 -19.012 -52.109 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.957 -18.637 -50.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.169 -17.338 -50.932 1.00 0.00 H new ATOM 76 N LEU A 7 -30.299 -18.539 -54.130 1.00 0.00 N ATOM 77 CA LEU A 7 -31.542 -19.218 -54.477 1.00 0.00 C ATOM 78 C LEU A 7 -31.292 -20.265 -55.559 1.00 0.00 C ATOM 79 O LEU A 7 -30.150 -20.505 -55.952 1.00 0.00 O ATOM 80 CB LEU A 7 -32.575 -18.206 -54.972 1.00 0.00 C ATOM 81 CG LEU A 7 -32.271 -17.829 -56.423 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.237 -16.735 -56.880 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.833 -17.313 -56.523 1.00 0.00 C ATOM 0 H LEU A 7 -30.232 -17.577 -54.462 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.924 -19.714 -53.585 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.577 -18.628 -54.898 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.557 -17.316 -54.343 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.389 -18.706 -57.059 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.020 -16.467 -57.914 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.261 -17.100 -56.807 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.119 -15.857 -56.245 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.614 -17.044 -57.556 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.716 -16.436 -55.887 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.143 -18.092 -56.197 1.00 0.00 H new