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 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.963 -71.029 -33.853 1.00 0.00 N ATOM 8 CA PRO A 2 -66.617 -71.845 -35.047 1.00 0.00 C ATOM 9 C PRO A 2 -67.181 -73.261 -34.955 1.00 0.00 C ATOM 10 O PRO A 2 -67.627 -73.693 -33.893 1.00 0.00 O ATOM 11 CB PRO A 2 -65.080 -71.870 -35.063 1.00 0.00 C ATOM 12 CG PRO A 2 -64.616 -71.067 -33.883 1.00 0.00 C ATOM 13 CD PRO A 2 -65.816 -70.870 -32.961 1.00 0.00 C ATOM 0 HA PRO A 2 -67.042 -71.423 -35.958 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.710 -72.894 -35.002 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.697 -71.447 -35.992 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.812 -71.584 -33.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.219 -70.105 -34.206 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.829 -71.605 -32.156 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.805 -69.886 -32.493 1.00 0.00 H new ATOM 21 N THR A 3 -67.157 -73.975 -36.075 1.00 0.00 N ATOM 22 CA THR A 3 -67.669 -75.341 -36.109 1.00 0.00 C ATOM 23 C THR A 3 -66.863 -76.191 -37.086 1.00 0.00 C ATOM 24 O THR A 3 -65.969 -75.691 -37.769 1.00 0.00 O ATOM 25 CB THR A 3 -69.141 -75.337 -36.527 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.521 -74.012 -36.826 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.008 -75.852 -35.377 1.00 0.00 C ATOM 0 H THR A 3 -66.792 -73.635 -36.965 1.00 0.00 H new ATOM 0 HA THR A 3 -67.576 -75.769 -35.111 1.00 0.00 H new ATOM 0 HB THR A 3 -69.276 -75.979 -37.397 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.463 -73.995 -37.097 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.055 -75.847 -35.680 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.709 -76.869 -35.123 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.879 -75.208 -34.507 1.00 0.00 H new ATOM 34 N THR A 4 -67.186 -77.479 -37.148 1.00 0.00 N ATOM 35 CA THR A 4 -66.484 -78.390 -38.045 1.00 0.00 C ATOM 36 C THR A 4 -67.466 -79.347 -38.712 1.00 0.00 C ATOM 37 O THR A 4 -68.615 -79.467 -38.289 1.00 0.00 O ATOM 38 CB THR A 4 -65.438 -79.190 -37.264 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.538 -78.849 -35.898 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.036 -78.834 -37.760 1.00 0.00 C ATOM 0 H THR A 4 -67.923 -77.913 -36.593 1.00 0.00 H new ATOM 0 HA THR A 4 -65.988 -77.801 -38.816 1.00 0.00 H new ATOM 0 HB THR A 4 -65.612 -80.257 -37.407 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.874 -79.356 -35.385 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.296 -79.406 -37.201 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.954 -79.073 -38.820 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.858 -77.769 -37.613 1.00 0.00 H new ATOM 47 N THR A 5 -67.004 -80.027 -39.757 1.00 0.00 N ATOM 48 CA THR A 5 -67.851 -80.972 -40.475 1.00 0.00 C ATOM 49 C THR A 5 -67.026 -82.146 -40.993 1.00 0.00 C ATOM 50 O THR A 5 -65.803 -82.058 -41.105 1.00 0.00 O ATOM 51 CB THR A 5 -68.538 -80.271 -41.649 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.609 -79.403 -42.260 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.722 -79.447 -41.141 1.00 0.00 C ATOM 0 H THR A 5 -66.056 -79.942 -40.123 1.00 0.00 H new ATOM 0 HA THR A 5 -68.606 -81.350 -39.786 1.00 0.00 H new ATOM 0 HB THR A 5 -68.894 -81.015 -42.361 1.00 0.00 H new ATOM 0 HG1 THR A 5 -68.035 -78.948 -43.016 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.207 -78.950 -41.981 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.437 -80.104 -40.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.367 -78.698 -40.433 1.00 0.00 H new ATOM 60 N PRO A 6 -67.675 -83.233 -41.308 1.00 0.00 N ATOM 61 CA PRO A 6 -67.005 -84.455 -41.829 1.00 0.00 C ATOM 62 C PRO A 6 -66.586 -84.299 -43.288 1.00 0.00 C ATOM 63 O PRO A 6 -67.429 -84.232 -44.183 1.00 0.00 O ATOM 64 CB PRO A 6 -68.058 -85.564 -41.680 1.00 0.00 C ATOM 65 CG PRO A 6 -69.279 -84.931 -41.079 1.00 0.00 C ATOM 66 CD PRO A 6 -69.121 -83.418 -41.202 1.00 0.00 C ATOM 0 HA PRO A 6 -66.085 -84.671 -41.285 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.290 -86.008 -42.648 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.686 -86.366 -41.043 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.178 -85.266 -41.596 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.386 -85.221 -40.034 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.640 -83.030 -42.078 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.529 -82.900 -40.334 1.00 0.00 H new