USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 32 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= 0.0516 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0015 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.969 -70.692 -36.196 1.00 0.00 N ATOM 8 CA PRO A 2 -66.392 -71.274 -34.954 1.00 0.00 C ATOM 9 C PRO A 2 -66.783 -72.738 -34.772 1.00 0.00 C ATOM 10 O PRO A 2 -66.879 -73.230 -33.647 1.00 0.00 O ATOM 11 CB PRO A 2 -66.968 -70.410 -33.820 1.00 0.00 C ATOM 12 CG PRO A 2 -67.844 -69.374 -34.461 1.00 0.00 C ATOM 13 CD PRO A 2 -68.099 -69.813 -35.901 1.00 0.00 C ATOM 0 HA PRO A 2 -65.302 -71.267 -34.978 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -67.540 -71.021 -33.122 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.168 -69.939 -33.249 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -68.784 -69.278 -33.918 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -67.361 -68.397 -34.438 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.050 -70.336 -35.998 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.133 -68.961 -36.580 1.00 0.00 H new ATOM 21 N THR A 3 -67.007 -73.428 -35.886 1.00 0.00 N ATOM 22 CA THR A 3 -67.388 -74.835 -35.838 1.00 0.00 C ATOM 23 C THR A 3 -66.813 -75.587 -37.033 1.00 0.00 C ATOM 24 O THR A 3 -66.587 -75.005 -38.094 1.00 0.00 O ATOM 25 CB THR A 3 -68.913 -74.964 -35.835 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.425 -74.292 -36.965 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.486 -74.317 -34.575 1.00 0.00 C ATOM 0 H THR A 3 -66.932 -73.039 -36.826 1.00 0.00 H new ATOM 0 HA THR A 3 -66.986 -75.270 -34.923 1.00 0.00 H new ATOM 0 HB THR A 3 -69.190 -76.018 -35.858 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.402 -74.368 -36.976 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.572 -74.412 -34.579 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.081 -74.815 -33.694 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.214 -73.262 -34.552 1.00 0.00 H new ATOM 34 N THR A 4 -66.580 -76.884 -36.854 1.00 0.00 N ATOM 35 CA THR A 4 -66.031 -77.705 -37.927 1.00 0.00 C ATOM 36 C THR A 4 -67.132 -78.526 -38.591 1.00 0.00 C ATOM 37 O THR A 4 -68.087 -78.944 -37.938 1.00 0.00 O ATOM 38 CB THR A 4 -64.957 -78.643 -37.370 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.326 -79.025 -36.062 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.614 -77.915 -37.310 1.00 0.00 C ATOM 0 H THR A 4 -66.761 -77.385 -35.984 1.00 0.00 H new ATOM 0 HA THR A 4 -65.586 -77.046 -38.672 1.00 0.00 H new ATOM 0 HB THR A 4 -64.867 -79.518 -38.014 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.647 -79.628 -35.693 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.853 -78.587 -36.913 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.328 -77.595 -38.312 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.702 -77.043 -36.662 1.00 0.00 H new ATOM 47 N THR A 5 -66.991 -78.752 -39.893 1.00 0.00 N ATOM 48 CA THR A 5 -67.979 -79.524 -40.635 1.00 0.00 C ATOM 49 C THR A 5 -67.578 -80.995 -40.692 1.00 0.00 C ATOM 50 O THR A 5 -66.392 -81.327 -40.703 1.00 0.00 O ATOM 51 CB THR A 5 -68.111 -78.974 -42.058 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.837 -78.984 -42.664 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.625 -77.535 -42.012 1.00 0.00 C ATOM 0 H THR A 5 -66.208 -78.414 -40.452 1.00 0.00 H new ATOM 0 HA THR A 5 -68.937 -79.440 -40.122 1.00 0.00 H new ATOM 0 HB THR A 5 -68.810 -79.589 -42.625 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.906 -78.636 -43.577 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.717 -77.149 -43.027 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.600 -77.512 -41.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.925 -76.916 -41.451 1.00 0.00 H new ATOM 60 N PRO A 6 -68.543 -81.872 -40.726 1.00 0.00 N ATOM 61 CA PRO A 6 -68.305 -83.339 -40.775 1.00 0.00 C ATOM 62 C PRO A 6 -67.216 -83.709 -41.778 1.00 0.00 C ATOM 63 O PRO A 6 -66.684 -82.846 -42.478 1.00 0.00 O ATOM 64 CB PRO A 6 -69.658 -83.936 -41.194 1.00 0.00 C ATOM 65 CG PRO A 6 -70.607 -82.787 -41.370 1.00 0.00 C ATOM 66 CD PRO A 6 -69.971 -81.559 -40.723 1.00 0.00 C ATOM 0 HA PRO A 6 -67.955 -83.720 -39.815 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.560 -84.501 -42.121 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.026 -84.628 -40.436 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.798 -82.607 -42.428 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.568 -83.010 -40.906 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.184 -80.652 -41.288 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.345 -81.399 -39.712 1.00 0.00 H new