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 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0504 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.385 -70.542 -33.920 1.00 0.00 N ATOM 8 CA PRO A 2 -66.219 -71.306 -35.184 1.00 0.00 C ATOM 9 C PRO A 2 -66.617 -72.771 -35.023 1.00 0.00 C ATOM 10 O PRO A 2 -66.666 -73.291 -33.908 1.00 0.00 O ATOM 11 CB PRO A 2 -64.723 -71.180 -35.516 1.00 0.00 C ATOM 12 CG PRO A 2 -64.101 -70.354 -34.427 1.00 0.00 C ATOM 13 CD PRO A 2 -65.234 -69.681 -33.655 1.00 0.00 C ATOM 0 HA PRO A 2 -66.861 -70.917 -35.975 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.255 -72.163 -35.569 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.582 -70.707 -36.488 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.505 -70.981 -33.764 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.429 -69.607 -34.849 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.014 -69.622 -32.589 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.406 -68.662 -34.002 1.00 0.00 H new ATOM 21 N THR A 3 -66.902 -73.429 -36.141 1.00 0.00 N ATOM 22 CA THR A 3 -67.296 -74.833 -36.109 1.00 0.00 C ATOM 23 C THR A 3 -66.787 -75.563 -37.349 1.00 0.00 C ATOM 24 O THR A 3 -66.628 -74.963 -38.412 1.00 0.00 O ATOM 25 CB THR A 3 -68.820 -74.946 -36.036 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.375 -74.243 -37.125 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.324 -74.321 -34.734 1.00 0.00 C ATOM 0 H THR A 3 -66.868 -73.017 -37.074 1.00 0.00 H new ATOM 0 HA THR A 3 -66.855 -75.294 -35.225 1.00 0.00 H new ATOM 0 HB THR A 3 -69.112 -75.996 -36.069 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.352 -74.308 -37.092 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.410 -74.404 -34.687 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.883 -74.843 -33.885 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.039 -73.269 -34.701 1.00 0.00 H new ATOM 34 N THR A 4 -66.537 -76.860 -37.205 1.00 0.00 N ATOM 35 CA THR A 4 -66.048 -77.663 -38.319 1.00 0.00 C ATOM 36 C THR A 4 -67.183 -78.478 -38.934 1.00 0.00 C ATOM 37 O THR A 4 -68.037 -79.003 -38.221 1.00 0.00 O ATOM 38 CB THR A 4 -64.942 -78.605 -37.840 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.440 -79.376 -36.768 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.744 -77.792 -37.349 1.00 0.00 C ATOM 0 H THR A 4 -66.664 -77.375 -36.334 1.00 0.00 H new ATOM 0 HA THR A 4 -65.648 -76.990 -39.077 1.00 0.00 H new ATOM 0 HB THR A 4 -64.629 -79.249 -38.662 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.741 -79.986 -36.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.960 -78.469 -37.009 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.364 -77.176 -38.164 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.053 -77.151 -36.523 1.00 0.00 H new ATOM 47 N THR A 5 -67.183 -78.579 -40.259 1.00 0.00 N ATOM 48 CA THR A 5 -68.217 -79.336 -40.955 1.00 0.00 C ATOM 49 C THR A 5 -67.760 -80.770 -41.204 1.00 0.00 C ATOM 50 O THR A 5 -66.563 -81.042 -41.304 1.00 0.00 O ATOM 51 CB THR A 5 -68.547 -78.669 -42.293 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.360 -78.124 -42.829 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.554 -77.540 -42.068 1.00 0.00 C ATOM 0 H THR A 5 -66.486 -78.151 -40.868 1.00 0.00 H new ATOM 0 HA THR A 5 -69.107 -79.353 -40.326 1.00 0.00 H new ATOM 0 HB THR A 5 -68.972 -79.404 -42.977 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.556 -77.695 -43.688 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.788 -77.066 -43.021 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.466 -77.947 -41.632 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.127 -76.801 -41.391 1.00 0.00 H new ATOM 60 N PRO A 6 -68.688 -81.681 -41.304 1.00 0.00 N ATOM 61 CA PRO A 6 -68.390 -83.119 -41.542 1.00 0.00 C ATOM 62 C PRO A 6 -67.335 -83.311 -42.627 1.00 0.00 C ATOM 63 O PRO A 6 -67.582 -83.039 -43.802 1.00 0.00 O ATOM 64 CB PRO A 6 -69.734 -83.723 -41.976 1.00 0.00 C ATOM 65 CG PRO A 6 -70.739 -82.608 -41.973 1.00 0.00 C ATOM 66 CD PRO A 6 -70.127 -81.440 -41.202 1.00 0.00 C ATOM 0 HA PRO A 6 -67.980 -83.597 -40.652 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.654 -84.167 -42.968 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.038 -84.517 -41.294 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.983 -82.309 -42.992 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.669 -82.931 -41.505 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.405 -80.481 -41.639 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.459 -81.426 -40.164 1.00 0.00 H new