USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 5 THR OG1 : rot 42:sc= -0.237! USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.248 42.101 150.928 1.00 0.00 N ATOM 22 CA THR A 3 -31.858 40.980 151.776 1.00 0.00 C ATOM 23 C THR A 3 -30.877 41.439 152.851 1.00 0.00 C ATOM 24 O THR A 3 -29.974 42.231 152.585 1.00 0.00 O ATOM 25 CB THR A 3 -31.212 39.883 150.928 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.905 38.768 151.753 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.928 40.417 150.291 1.00 0.00 C ATOM 0 HA THR A 3 -32.752 40.585 152.259 1.00 0.00 H new ATOM 0 HB THR A 3 -31.903 39.576 150.143 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.493 38.064 151.211 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.469 39.634 149.687 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.164 41.272 149.658 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.235 40.725 151.073 1.00 0.00 H new ATOM 35 N THR A 4 -31.062 40.935 154.067 1.00 0.00 N ATOM 36 CA THR A 4 -30.188 41.300 155.176 1.00 0.00 C ATOM 37 C THR A 4 -30.099 40.160 156.186 1.00 0.00 C ATOM 38 O THR A 4 -30.298 38.996 155.841 1.00 0.00 O ATOM 39 CB THR A 4 -30.719 42.558 155.867 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.523 43.294 154.956 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.544 43.423 156.328 1.00 0.00 C ATOM 0 H THR A 4 -31.804 40.278 154.308 1.00 0.00 H new ATOM 0 HA THR A 4 -29.192 41.497 154.780 1.00 0.00 H new ATOM 0 HB THR A 4 -31.318 42.273 156.731 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.865 44.099 155.398 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.923 44.319 156.820 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.928 42.858 157.028 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.943 43.710 155.465 1.00 0.00 H new ATOM 49 N THR A 5 -29.799 40.505 157.434 1.00 0.00 N ATOM 50 CA THR A 5 -29.687 39.502 158.487 1.00 0.00 C ATOM 51 C THR A 5 -28.777 38.360 158.044 1.00 0.00 C ATOM 52 O THR A 5 -29.121 37.187 158.187 1.00 0.00 O ATOM 53 CB THR A 5 -31.071 38.950 158.832 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.794 38.704 157.633 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.829 39.966 159.688 1.00 0.00 C ATOM 0 H THR A 5 -29.630 41.463 157.739 1.00 0.00 H new ATOM 0 HA THR A 5 -29.255 39.975 159.369 1.00 0.00 H new ATOM 0 HB THR A 5 -30.963 38.019 159.388 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.201 38.290 156.972 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.815 39.572 159.933 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.274 40.153 160.607 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.939 40.898 159.134 1.00 0.00 H new ATOM 63 N PRO A 6 -27.631 38.688 157.513 1.00 0.00 N ATOM 64 CA PRO A 6 -26.644 37.683 157.034 1.00 0.00 C ATOM 65 C PRO A 6 -26.464 36.539 158.029 1.00 0.00 C ATOM 66 O PRO A 6 -25.782 36.687 159.043 1.00 0.00 O ATOM 67 CB PRO A 6 -25.337 38.476 156.874 1.00 0.00 C ATOM 68 CG PRO A 6 -25.632 39.893 157.270 1.00 0.00 C ATOM 69 CD PRO A 6 -27.151 40.052 157.310 1.00 0.00 C ATOM 0 HA PRO A 6 -26.969 37.211 156.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.552 38.056 157.502 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.981 38.429 155.845 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.197 40.117 158.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.192 40.590 156.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.464 40.712 158.119 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.535 40.479 156.383 1.00 0.00 H new ATOM 77 N LEU A 7 -27.079 35.400 157.731 1.00 0.00 N ATOM 78 CA LEU A 7 -26.980 34.238 158.605 1.00 0.00 C ATOM 79 C LEU A 7 -25.718 33.440 158.295 1.00 0.00 C ATOM 80 O LEU A 7 -25.283 33.371 157.146 1.00 0.00 O ATOM 81 CB LEU A 7 -28.209 33.344 158.428 1.00 0.00 C ATOM 82 CG LEU A 7 -28.270 32.841 156.984 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.855 31.369 156.939 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.698 32.984 156.456 1.00 0.00 C ATOM 0 H LEU A 7 -27.648 35.257 156.896 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.931 34.586 159.637 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.161 32.500 159.117 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -29.115 33.901 158.669 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.592 33.429 156.365 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.898 31.010 155.911 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.838 31.266 157.317 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.533 30.781 157.557 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.743 32.626 155.427 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.375 32.396 157.075 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.995 34.032 156.489 1.00 0.00 H new