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 180:sc= -0.42! USER MOD Single : 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 -29.158 -9.576 -46.901 1.00 0.00 N ATOM 22 CA THR A 3 -28.271 -10.528 -47.561 1.00 0.00 C ATOM 23 C THR A 3 -29.079 -11.596 -48.291 1.00 0.00 C ATOM 24 O THR A 3 -30.309 -11.546 -48.320 1.00 0.00 O ATOM 25 CB THR A 3 -27.357 -11.192 -46.529 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.685 -12.289 -47.131 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.193 -11.689 -45.349 1.00 0.00 C ATOM 0 HA THR A 3 -27.665 -9.988 -48.288 1.00 0.00 H new ATOM 0 HB THR A 3 -26.625 -10.468 -46.172 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.098 -12.715 -46.472 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.541 -12.162 -44.615 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.708 -10.846 -44.888 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.927 -12.414 -45.702 1.00 0.00 H new ATOM 35 N THR A 4 -28.380 -12.562 -48.878 1.00 0.00 N ATOM 36 CA THR A 4 -29.043 -13.637 -49.606 1.00 0.00 C ATOM 37 C THR A 4 -28.216 -14.917 -49.542 1.00 0.00 C ATOM 38 O THR A 4 -27.186 -14.970 -48.870 1.00 0.00 O ATOM 39 CB THR A 4 -29.247 -13.231 -51.067 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.087 -12.559 -51.536 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.457 -12.302 -51.176 1.00 0.00 C ATOM 0 H THR A 4 -27.362 -12.622 -48.864 1.00 0.00 H new ATOM 0 HA THR A 4 -30.012 -13.821 -49.142 1.00 0.00 H new ATOM 0 HB THR A 4 -29.421 -14.121 -51.671 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.215 -12.300 -52.472 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.601 -12.013 -52.217 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.346 -12.819 -50.816 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.287 -11.410 -50.573 1.00 0.00 H new ATOM 49 N THR A 5 -28.674 -15.947 -50.246 1.00 0.00 N ATOM 50 CA THR A 5 -27.969 -17.224 -50.261 1.00 0.00 C ATOM 51 C THR A 5 -28.165 -17.931 -51.598 1.00 0.00 C ATOM 52 O THR A 5 -29.159 -17.708 -52.288 1.00 0.00 O ATOM 53 CB THR A 5 -28.491 -18.125 -49.140 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.897 -18.041 -49.099 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.931 -17.657 -47.797 1.00 0.00 C ATOM 0 H THR A 5 -29.524 -15.924 -50.810 1.00 0.00 H new ATOM 0 HA THR A 5 -26.907 -17.027 -50.112 1.00 0.00 H new ATOM 0 HB THR A 5 -28.179 -19.152 -49.328 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.238 -18.617 -48.384 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.306 -18.302 -47.002 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.842 -17.705 -47.820 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.245 -16.630 -47.610 1.00 0.00 H new ATOM 62 N PRO A 6 -27.242 -18.776 -51.969 1.00 0.00 N ATOM 63 CA PRO A 6 -27.312 -19.532 -53.248 1.00 0.00 C ATOM 64 C PRO A 6 -28.699 -20.129 -53.477 1.00 0.00 C ATOM 65 O PRO A 6 -28.911 -21.326 -53.279 1.00 0.00 O ATOM 66 CB PRO A 6 -26.260 -20.642 -53.099 1.00 0.00 C ATOM 67 CG PRO A 6 -25.636 -20.478 -51.743 1.00 0.00 C ATOM 68 CD PRO A 6 -26.033 -19.101 -51.214 1.00 0.00 C ATOM 0 HA PRO A 6 -27.124 -18.888 -54.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.721 -21.625 -53.195 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.506 -20.566 -53.882 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.979 -21.261 -51.067 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.551 -20.565 -51.808 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.225 -19.124 -50.141 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.246 -18.365 -51.381 1.00 0.00 H new ATOM 76 N LEU A 7 -29.639 -19.286 -53.893 1.00 0.00 N ATOM 77 CA LEU A 7 -31.002 -19.739 -54.146 1.00 0.00 C ATOM 78 C LEU A 7 -31.063 -20.569 -55.425 1.00 0.00 C ATOM 79 O LEU A 7 -30.036 -21.021 -55.931 1.00 0.00 O ATOM 80 CB LEU A 7 -31.939 -18.537 -54.272 1.00 0.00 C ATOM 81 CG LEU A 7 -31.498 -17.665 -55.449 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.607 -17.628 -56.501 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.220 -16.244 -54.953 1.00 0.00 C ATOM 0 H LEU A 7 -29.483 -18.292 -54.061 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.318 -20.359 -53.307 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.964 -18.876 -54.421 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.927 -17.955 -53.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.593 -18.081 -55.890 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.293 -17.007 -57.339 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.807 -18.640 -56.854 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.513 -17.211 -56.060 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.906 -15.621 -55.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.126 -15.829 -54.512 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.430 -16.269 -54.203 1.00 0.00 H new