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= 0.0759 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 51:sc= 0.0983 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.454 -70.060 -35.785 1.00 0.00 N ATOM 8 CA PRO A 2 -67.028 -71.055 -36.730 1.00 0.00 C ATOM 9 C PRO A 2 -66.620 -72.483 -36.375 1.00 0.00 C ATOM 10 O PRO A 2 -65.529 -72.716 -35.857 1.00 0.00 O ATOM 11 CB PRO A 2 -66.463 -70.652 -38.102 1.00 0.00 C ATOM 12 CG PRO A 2 -65.590 -69.450 -37.881 1.00 0.00 C ATOM 13 CD PRO A 2 -65.904 -68.905 -36.490 1.00 0.00 C ATOM 0 HA PRO A 2 -68.118 -71.051 -36.704 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.890 -71.470 -38.538 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -67.269 -70.421 -38.798 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.537 -69.721 -37.958 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.780 -68.693 -38.642 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.010 -68.523 -35.998 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.619 -68.084 -36.533 1.00 0.00 H new ATOM 21 N THR A 3 -67.505 -73.433 -36.658 1.00 0.00 N ATOM 22 CA THR A 3 -67.227 -74.834 -36.364 1.00 0.00 C ATOM 23 C THR A 3 -66.634 -75.529 -37.585 1.00 0.00 C ATOM 24 O THR A 3 -66.278 -74.882 -38.569 1.00 0.00 O ATOM 25 CB THR A 3 -68.515 -75.546 -35.945 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.588 -74.637 -36.057 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.405 -76.002 -34.490 1.00 0.00 C ATOM 0 H THR A 3 -68.414 -73.261 -37.087 1.00 0.00 H new ATOM 0 HA THR A 3 -66.506 -74.878 -35.548 1.00 0.00 H new ATOM 0 HB THR A 3 -68.679 -76.413 -36.585 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.421 -75.080 -35.793 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.325 -76.508 -34.197 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.564 -76.688 -34.386 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.247 -75.135 -33.848 1.00 0.00 H new ATOM 34 N THR A 4 -66.530 -76.852 -37.515 1.00 0.00 N ATOM 35 CA THR A 4 -65.978 -77.626 -38.620 1.00 0.00 C ATOM 36 C THR A 4 -67.096 -78.269 -39.435 1.00 0.00 C ATOM 37 O THR A 4 -68.151 -78.608 -38.899 1.00 0.00 O ATOM 38 CB THR A 4 -65.045 -78.714 -38.083 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.758 -79.501 -37.154 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.852 -78.070 -37.374 1.00 0.00 C ATOM 0 H THR A 4 -66.819 -77.408 -36.710 1.00 0.00 H new ATOM 0 HA THR A 4 -65.415 -76.951 -39.265 1.00 0.00 H new ATOM 0 HB THR A 4 -64.686 -79.329 -38.909 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.172 -80.204 -36.803 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.191 -78.849 -36.994 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.306 -77.442 -38.078 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.208 -77.459 -36.544 1.00 0.00 H new ATOM 47 N THR A 5 -66.856 -78.434 -40.732 1.00 0.00 N ATOM 48 CA THR A 5 -67.851 -79.038 -41.611 1.00 0.00 C ATOM 49 C THR A 5 -67.616 -80.540 -41.735 1.00 0.00 C ATOM 50 O THR A 5 -66.497 -81.020 -41.557 1.00 0.00 O ATOM 51 CB THR A 5 -67.783 -78.393 -42.998 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.456 -77.977 -43.236 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.699 -77.171 -43.047 1.00 0.00 C ATOM 0 H THR A 5 -65.989 -78.161 -41.195 1.00 0.00 H new ATOM 0 HA THR A 5 -68.838 -78.871 -41.180 1.00 0.00 H new ATOM 0 HB THR A 5 -68.100 -79.113 -43.752 1.00 0.00 H new ATOM 0 HG1 THR A 5 -65.843 -78.720 -43.057 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.646 -76.716 -44.036 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.725 -77.477 -42.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.380 -76.447 -42.297 1.00 0.00 H new ATOM 60 N PRO A 6 -68.649 -81.278 -42.033 1.00 0.00 N ATOM 61 CA PRO A 6 -68.573 -82.756 -42.182 1.00 0.00 C ATOM 62 C PRO A 6 -67.355 -83.187 -42.995 1.00 0.00 C ATOM 63 O PRO A 6 -67.425 -83.312 -44.218 1.00 0.00 O ATOM 64 CB PRO A 6 -69.874 -83.138 -42.905 1.00 0.00 C ATOM 65 CG PRO A 6 -70.634 -81.865 -43.141 1.00 0.00 C ATOM 66 CD PRO A 6 -70.006 -80.785 -42.263 1.00 0.00 C ATOM 0 HA PRO A 6 -68.466 -83.251 -41.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.658 -83.639 -43.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.461 -83.832 -42.303 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.587 -81.580 -44.192 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.687 -81.996 -42.893 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.002 -79.815 -42.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.552 -80.661 -41.328 1.00 0.00 H new