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 -13:sc= 0.796 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.519 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.780 -9.865 -46.933 1.00 0.00 N ATOM 22 CA THR A 3 -30.013 -9.477 -47.608 1.00 0.00 C ATOM 23 C THR A 3 -30.793 -10.712 -48.048 1.00 0.00 C ATOM 24 O THR A 3 -32.017 -10.762 -47.925 1.00 0.00 O ATOM 25 CB THR A 3 -29.691 -8.613 -48.830 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.306 -8.717 -49.128 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.044 -7.155 -48.533 1.00 0.00 C ATOM 0 HA THR A 3 -30.623 -8.904 -46.909 1.00 0.00 H new ATOM 0 HB THR A 3 -30.274 -8.958 -49.684 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.840 -9.139 -48.376 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.814 -6.540 -49.403 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.107 -7.077 -48.304 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.463 -6.807 -47.679 1.00 0.00 H new ATOM 35 N THR A 4 -30.077 -11.707 -48.561 1.00 0.00 N ATOM 36 CA THR A 4 -30.714 -12.938 -49.016 1.00 0.00 C ATOM 37 C THR A 4 -29.748 -14.113 -48.903 1.00 0.00 C ATOM 38 O THR A 4 -28.839 -14.106 -48.072 1.00 0.00 O ATOM 39 CB THR A 4 -31.168 -12.785 -50.469 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.056 -13.844 -50.800 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.950 -12.831 -51.394 1.00 0.00 C ATOM 0 H THR A 4 -29.063 -11.686 -48.672 1.00 0.00 H new ATOM 0 HA THR A 4 -31.581 -13.132 -48.384 1.00 0.00 H new ATOM 0 HB THR A 4 -31.679 -11.830 -50.592 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.349 -13.746 -51.730 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.275 -12.722 -52.429 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.269 -12.019 -51.140 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.437 -13.785 -51.273 1.00 0.00 H new ATOM 49 N THR A 5 -29.952 -15.123 -49.743 1.00 0.00 N ATOM 50 CA THR A 5 -29.096 -16.304 -49.726 1.00 0.00 C ATOM 51 C THR A 5 -29.025 -16.935 -51.113 1.00 0.00 C ATOM 52 O THR A 5 -29.917 -16.744 -51.940 1.00 0.00 O ATOM 53 CB THR A 5 -29.637 -17.326 -48.724 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.029 -17.451 -48.914 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.375 -16.843 -47.297 1.00 0.00 C ATOM 0 H THR A 5 -30.697 -15.148 -50.439 1.00 0.00 H new ATOM 0 HA THR A 5 -28.093 -15.999 -49.427 1.00 0.00 H new ATOM 0 HB THR A 5 -29.142 -18.285 -48.878 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.388 -18.105 -48.279 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.762 -17.575 -46.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.302 -16.723 -47.145 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.873 -15.886 -47.139 1.00 0.00 H new ATOM 62 N PRO A 6 -27.985 -17.678 -51.373 1.00 0.00 N ATOM 63 CA PRO A 6 -27.779 -18.356 -52.682 1.00 0.00 C ATOM 64 C PRO A 6 -29.054 -19.027 -53.184 1.00 0.00 C ATOM 65 O PRO A 6 -29.454 -20.077 -52.681 1.00 0.00 O ATOM 66 CB PRO A 6 -26.685 -19.399 -52.405 1.00 0.00 C ATOM 67 CG PRO A 6 -26.316 -19.276 -50.956 1.00 0.00 C ATOM 68 CD PRO A 6 -26.889 -17.955 -50.447 1.00 0.00 C ATOM 0 HA PRO A 6 -27.499 -17.648 -53.462 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.045 -20.404 -52.627 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.816 -19.224 -53.040 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.718 -20.113 -50.386 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.233 -19.297 -50.833 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.244 -18.041 -49.420 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.142 -17.162 -50.461 1.00 0.00 H new ATOM 76 N LEU A 7 -29.687 -18.414 -54.180 1.00 0.00 N ATOM 77 CA LEU A 7 -30.919 -18.960 -54.739 1.00 0.00 C ATOM 78 C LEU A 7 -30.624 -20.207 -55.568 1.00 0.00 C ATOM 79 O LEU A 7 -29.465 -20.564 -55.778 1.00 0.00 O ATOM 80 CB LEU A 7 -31.603 -17.910 -55.617 1.00 0.00 C ATOM 81 CG LEU A 7 -30.738 -17.631 -56.846 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.360 -18.299 -58.073 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.657 -16.119 -57.077 1.00 0.00 C ATOM 0 H LEU A 7 -29.371 -17.547 -54.613 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.581 -19.233 -53.917 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.587 -18.263 -55.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.756 -16.991 -55.051 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.737 -18.031 -56.684 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.742 -18.099 -58.948 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.421 -19.375 -57.910 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.361 -17.900 -58.237 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.041 -15.917 -57.953 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.659 -15.721 -57.239 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.214 -15.641 -56.204 1.00 0.00 H new