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 81:sc= 0.0631 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0301 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.792 -71.637 -33.739 1.00 0.00 N ATOM 8 CA PRO A 2 -66.789 -71.952 -34.797 1.00 0.00 C ATOM 9 C PRO A 2 -67.010 -73.455 -34.945 1.00 0.00 C ATOM 10 O PRO A 2 -66.334 -74.258 -34.300 1.00 0.00 O ATOM 11 CB PRO A 2 -66.186 -71.361 -36.082 1.00 0.00 C ATOM 12 CG PRO A 2 -64.874 -70.739 -35.705 1.00 0.00 C ATOM 13 CD PRO A 2 -64.843 -70.618 -34.183 1.00 0.00 C ATOM 0 HA PRO A 2 -67.769 -71.537 -34.561 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.043 -72.138 -36.833 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.855 -70.617 -36.515 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.044 -71.351 -36.058 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.767 -69.759 -36.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.844 -70.800 -33.786 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.140 -69.622 -33.854 1.00 0.00 H new ATOM 21 N THR A 3 -67.959 -73.829 -35.796 1.00 0.00 N ATOM 22 CA THR A 3 -68.260 -75.238 -36.020 1.00 0.00 C ATOM 23 C THR A 3 -67.483 -75.768 -37.221 1.00 0.00 C ATOM 24 O THR A 3 -66.789 -75.015 -37.905 1.00 0.00 O ATOM 25 CB THR A 3 -69.760 -75.420 -36.259 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.374 -74.150 -36.262 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.367 -76.259 -35.134 1.00 0.00 C ATOM 0 H THR A 3 -68.530 -73.181 -36.339 1.00 0.00 H new ATOM 0 HA THR A 3 -67.963 -75.799 -35.134 1.00 0.00 H new ATOM 0 HB THR A 3 -69.919 -75.924 -37.212 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.251 -73.729 -37.138 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.435 -76.385 -35.310 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.886 -77.237 -35.109 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.213 -75.754 -34.180 1.00 0.00 H new ATOM 34 N THR A 4 -67.605 -77.068 -37.472 1.00 0.00 N ATOM 35 CA THR A 4 -66.909 -77.687 -38.594 1.00 0.00 C ATOM 36 C THR A 4 -67.815 -78.693 -39.296 1.00 0.00 C ATOM 37 O THR A 4 -68.736 -79.243 -38.691 1.00 0.00 O ATOM 38 CB THR A 4 -65.646 -78.395 -38.097 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.595 -78.293 -36.692 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.407 -77.719 -38.688 1.00 0.00 C ATOM 0 H THR A 4 -68.174 -77.708 -36.919 1.00 0.00 H new ATOM 0 HA THR A 4 -66.633 -76.906 -39.303 1.00 0.00 H new ATOM 0 HB THR A 4 -65.668 -79.441 -38.403 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.791 -78.744 -36.360 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.511 -78.226 -38.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.447 -77.774 -39.776 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.380 -76.674 -38.378 1.00 0.00 H new ATOM 47 N THR A 5 -67.549 -78.927 -40.577 1.00 0.00 N ATOM 48 CA THR A 5 -68.348 -79.868 -41.353 1.00 0.00 C ATOM 49 C THR A 5 -67.709 -81.254 -41.337 1.00 0.00 C ATOM 50 O THR A 5 -66.520 -81.399 -41.057 1.00 0.00 O ATOM 51 CB THR A 5 -68.474 -79.380 -42.798 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.202 -78.962 -43.245 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.435 -78.192 -42.862 1.00 0.00 C ATOM 0 H THR A 5 -66.792 -78.482 -41.096 1.00 0.00 H new ATOM 0 HA THR A 5 -69.339 -79.931 -40.903 1.00 0.00 H new ATOM 0 HB THR A 5 -68.854 -80.187 -43.425 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.268 -78.648 -44.171 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.521 -77.849 -43.893 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.416 -78.498 -42.498 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.054 -77.382 -42.240 1.00 0.00 H new ATOM 60 N PRO A 6 -68.481 -82.265 -41.630 1.00 0.00 N ATOM 61 CA PRO A 6 -67.998 -83.671 -41.657 1.00 0.00 C ATOM 62 C PRO A 6 -67.163 -83.966 -42.901 1.00 0.00 C ATOM 63 O PRO A 6 -67.703 -84.176 -43.987 1.00 0.00 O ATOM 64 CB PRO A 6 -69.282 -84.519 -41.649 1.00 0.00 C ATOM 65 CG PRO A 6 -70.438 -83.562 -41.614 1.00 0.00 C ATOM 66 CD PRO A 6 -69.900 -82.177 -41.969 1.00 0.00 C ATOM 0 HA PRO A 6 -67.344 -83.886 -40.812 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.332 -85.152 -42.535 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.302 -85.180 -40.783 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.209 -83.867 -42.322 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.898 -83.553 -40.626 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.047 -81.948 -43.024 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.401 -81.394 -41.400 1.00 0.00 H new