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= 0.00237 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0242 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.966 -70.939 -33.748 1.00 0.00 N ATOM 8 CA PRO A 2 -66.456 -71.553 -35.003 1.00 0.00 C ATOM 9 C PRO A 2 -66.602 -73.073 -34.996 1.00 0.00 C ATOM 10 O PRO A 2 -65.892 -73.771 -34.273 1.00 0.00 O ATOM 11 CB PRO A 2 -64.974 -71.148 -35.053 1.00 0.00 C ATOM 12 CG PRO A 2 -64.702 -70.327 -33.827 1.00 0.00 C ATOM 13 CD PRO A 2 -66.050 -69.921 -33.236 1.00 0.00 C ATOM 0 HA PRO A 2 -67.017 -71.213 -35.873 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.334 -72.030 -35.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.761 -70.575 -35.956 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.123 -70.900 -33.103 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.113 -69.445 -34.079 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.025 -69.915 -32.146 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.343 -68.920 -33.554 1.00 0.00 H new ATOM 21 N THR A 3 -67.528 -73.577 -35.806 1.00 0.00 N ATOM 22 CA THR A 3 -67.758 -75.014 -35.885 1.00 0.00 C ATOM 23 C THR A 3 -66.943 -75.627 -37.019 1.00 0.00 C ATOM 24 O THR A 3 -66.172 -74.935 -37.685 1.00 0.00 O ATOM 25 CB THR A 3 -69.246 -75.293 -36.116 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.659 -74.604 -37.276 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.059 -74.785 -34.925 1.00 0.00 C ATOM 0 H THR A 3 -68.127 -73.016 -36.412 1.00 0.00 H new ATOM 0 HA THR A 3 -67.445 -75.464 -34.943 1.00 0.00 H new ATOM 0 HB THR A 3 -69.403 -76.365 -36.231 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.610 -74.775 -37.437 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.117 -74.986 -35.094 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.733 -75.295 -34.018 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.907 -73.712 -34.812 1.00 0.00 H new ATOM 34 N THR A 4 -67.118 -76.926 -37.233 1.00 0.00 N ATOM 35 CA THR A 4 -66.391 -77.622 -38.290 1.00 0.00 C ATOM 36 C THR A 4 -67.307 -78.606 -39.010 1.00 0.00 C ATOM 37 O THR A 4 -68.283 -79.094 -38.439 1.00 0.00 O ATOM 38 CB THR A 4 -65.198 -78.373 -37.696 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.224 -78.224 -36.293 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.893 -77.779 -38.231 1.00 0.00 C ATOM 0 H THR A 4 -67.752 -77.516 -36.694 1.00 0.00 H new ATOM 0 HA THR A 4 -66.034 -76.883 -39.007 1.00 0.00 H new ATOM 0 HB THR A 4 -65.256 -79.426 -37.970 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.465 -78.703 -35.899 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.047 -78.317 -37.805 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.871 -77.869 -39.317 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.831 -76.727 -37.953 1.00 0.00 H new ATOM 47 N THR A 5 -66.987 -78.892 -40.267 1.00 0.00 N ATOM 48 CA THR A 5 -67.788 -79.820 -41.057 1.00 0.00 C ATOM 49 C THR A 5 -67.220 -81.233 -40.963 1.00 0.00 C ATOM 50 O THR A 5 -66.055 -81.425 -40.614 1.00 0.00 O ATOM 51 CB THR A 5 -67.811 -79.375 -42.521 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.497 -79.047 -42.914 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.695 -78.136 -42.673 1.00 0.00 C ATOM 0 H THR A 5 -66.185 -78.498 -40.758 1.00 0.00 H new ATOM 0 HA THR A 5 -68.804 -79.821 -40.661 1.00 0.00 H new ATOM 0 HB THR A 5 -68.206 -80.180 -43.141 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.498 -78.762 -43.852 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.707 -77.824 -43.717 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.710 -78.372 -42.353 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.298 -77.328 -42.058 1.00 0.00 H new ATOM 60 N PRO A 6 -68.024 -82.215 -41.267 1.00 0.00 N ATOM 61 CA PRO A 6 -67.609 -83.644 -41.222 1.00 0.00 C ATOM 62 C PRO A 6 -66.725 -84.019 -42.409 1.00 0.00 C ATOM 63 O PRO A 6 -67.184 -84.644 -43.365 1.00 0.00 O ATOM 64 CB PRO A 6 -68.931 -84.428 -41.259 1.00 0.00 C ATOM 65 CG PRO A 6 -70.039 -83.418 -41.316 1.00 0.00 C ATOM 66 CD PRO A 6 -69.416 -82.073 -41.685 1.00 0.00 C ATOM 0 HA PRO A 6 -67.013 -83.862 -40.336 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.965 -85.087 -42.127 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.030 -85.059 -40.376 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.786 -83.710 -42.054 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.549 -83.354 -40.355 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.496 -81.874 -42.754 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.908 -81.248 -41.169 1.00 0.00 H new