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= 0.0902 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.164 -70.152 -35.136 1.00 0.00 N ATOM 8 CA PRO A 2 -66.560 -71.102 -36.109 1.00 0.00 C ATOM 9 C PRO A 2 -66.778 -72.556 -35.700 1.00 0.00 C ATOM 10 O PRO A 2 -66.764 -72.886 -34.514 1.00 0.00 O ATOM 11 CB PRO A 2 -65.063 -70.753 -36.107 1.00 0.00 C ATOM 12 CG PRO A 2 -64.877 -69.626 -35.134 1.00 0.00 C ATOM 13 CD PRO A 2 -66.257 -69.049 -34.829 1.00 0.00 C ATOM 0 HA PRO A 2 -67.014 -71.009 -37.095 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.466 -71.617 -35.815 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.734 -70.460 -37.104 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.401 -69.983 -34.221 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.226 -68.860 -35.555 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.341 -68.739 -33.788 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.470 -68.172 -35.441 1.00 0.00 H new ATOM 21 N THR A 3 -66.980 -73.420 -36.689 1.00 0.00 N ATOM 22 CA THR A 3 -67.200 -74.837 -36.420 1.00 0.00 C ATOM 23 C THR A 3 -66.606 -75.692 -37.534 1.00 0.00 C ATOM 24 O THR A 3 -66.313 -75.196 -38.622 1.00 0.00 O ATOM 25 CB THR A 3 -68.699 -75.119 -36.301 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.393 -74.235 -37.153 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.160 -74.881 -34.862 1.00 0.00 C ATOM 0 H THR A 3 -66.996 -73.167 -37.677 1.00 0.00 H new ATOM 0 HA THR A 3 -66.707 -75.091 -35.481 1.00 0.00 H new ATOM 0 HB THR A 3 -68.899 -76.154 -36.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.356 -74.406 -37.088 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.228 -75.083 -34.784 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.615 -75.545 -34.191 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.966 -73.845 -34.584 1.00 0.00 H new ATOM 34 N THR A 4 -66.430 -76.980 -37.255 1.00 0.00 N ATOM 35 CA THR A 4 -65.870 -77.896 -38.241 1.00 0.00 C ATOM 36 C THR A 4 -66.975 -78.720 -38.895 1.00 0.00 C ATOM 37 O THR A 4 -67.918 -79.150 -38.230 1.00 0.00 O ATOM 38 CB THR A 4 -64.860 -78.831 -37.572 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.498 -79.490 -36.500 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.686 -78.019 -37.024 1.00 0.00 C ATOM 0 H THR A 4 -66.665 -77.410 -36.361 1.00 0.00 H new ATOM 0 HA THR A 4 -65.367 -77.309 -39.010 1.00 0.00 H new ATOM 0 HB THR A 4 -64.492 -79.553 -38.301 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.862 -80.094 -36.063 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.970 -78.690 -36.549 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.198 -77.488 -37.841 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.052 -77.300 -36.291 1.00 0.00 H new ATOM 47 N THR A 5 -66.851 -78.937 -40.200 1.00 0.00 N ATOM 48 CA THR A 5 -67.845 -79.712 -40.933 1.00 0.00 C ATOM 49 C THR A 5 -67.427 -81.177 -41.018 1.00 0.00 C ATOM 50 O THR A 5 -66.241 -81.500 -40.956 1.00 0.00 O ATOM 51 CB THR A 5 -68.014 -79.145 -42.344 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.795 -78.555 -42.741 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.104 -78.072 -42.345 1.00 0.00 C ATOM 0 H THR A 5 -66.078 -78.590 -40.768 1.00 0.00 H new ATOM 0 HA THR A 5 -68.793 -79.647 -40.400 1.00 0.00 H new ATOM 0 HB THR A 5 -68.294 -79.946 -43.029 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.888 -78.189 -43.645 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.220 -77.672 -43.352 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.047 -78.511 -42.018 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.823 -77.268 -41.665 1.00 0.00 H new ATOM 60 N PRO A 6 -68.379 -82.058 -41.159 1.00 0.00 N ATOM 61 CA PRO A 6 -68.124 -83.520 -41.249 1.00 0.00 C ATOM 62 C PRO A 6 -66.958 -83.841 -42.182 1.00 0.00 C ATOM 63 O PRO A 6 -67.114 -83.857 -43.403 1.00 0.00 O ATOM 64 CB PRO A 6 -69.436 -84.107 -41.795 1.00 0.00 C ATOM 65 CG PRO A 6 -70.380 -82.957 -41.996 1.00 0.00 C ATOM 66 CD PRO A 6 -69.807 -81.756 -41.248 1.00 0.00 C ATOM 0 HA PRO A 6 -67.845 -83.938 -40.282 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.262 -84.632 -42.734 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.854 -84.832 -41.097 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.489 -82.731 -43.057 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.372 -83.205 -41.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.988 -80.825 -41.786 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.256 -81.646 -40.261 1.00 0.00 H new