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= 0.0393 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.224 -70.295 -34.436 1.00 0.00 N ATOM 8 CA PRO A 2 -66.946 -71.131 -35.634 1.00 0.00 C ATOM 9 C PRO A 2 -67.208 -72.612 -35.372 1.00 0.00 C ATOM 10 O PRO A 2 -67.379 -73.028 -34.226 1.00 0.00 O ATOM 11 CB PRO A 2 -65.459 -70.886 -35.938 1.00 0.00 C ATOM 12 CG PRO A 2 -64.952 -69.927 -34.901 1.00 0.00 C ATOM 13 CD PRO A 2 -66.167 -69.310 -34.212 1.00 0.00 C ATOM 0 HA PRO A 2 -67.597 -70.865 -36.467 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.899 -71.821 -35.905 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.333 -70.474 -36.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.322 -70.443 -34.177 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.339 -69.153 -35.362 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.987 -69.149 -33.149 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.423 -68.342 -34.642 1.00 0.00 H new ATOM 21 N THR A 3 -67.236 -73.401 -36.441 1.00 0.00 N ATOM 22 CA THR A 3 -67.478 -74.833 -36.314 1.00 0.00 C ATOM 23 C THR A 3 -66.697 -75.605 -37.373 1.00 0.00 C ATOM 24 O THR A 3 -65.865 -75.037 -38.080 1.00 0.00 O ATOM 25 CB THR A 3 -68.972 -75.127 -36.464 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.639 -73.924 -36.778 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.529 -75.671 -35.147 1.00 0.00 C ATOM 0 H THR A 3 -67.095 -73.076 -37.398 1.00 0.00 H new ATOM 0 HA THR A 3 -67.143 -75.152 -35.327 1.00 0.00 H new ATOM 0 HB THR A 3 -69.121 -75.865 -37.252 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.598 -74.098 -36.879 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.593 -75.878 -35.260 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.006 -76.590 -34.883 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.385 -74.932 -34.358 1.00 0.00 H new ATOM 34 N THR A 4 -66.972 -76.901 -37.477 1.00 0.00 N ATOM 35 CA THR A 4 -66.288 -77.740 -38.455 1.00 0.00 C ATOM 36 C THR A 4 -67.270 -78.707 -39.110 1.00 0.00 C ATOM 37 O THR A 4 -68.161 -79.245 -38.451 1.00 0.00 O ATOM 38 CB THR A 4 -65.169 -78.531 -37.773 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.721 -79.258 -36.698 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.112 -77.569 -37.229 1.00 0.00 C ATOM 0 H THR A 4 -67.658 -77.390 -36.902 1.00 0.00 H new ATOM 0 HA THR A 4 -65.861 -77.096 -39.224 1.00 0.00 H new ATOM 0 HB THR A 4 -64.707 -79.206 -38.493 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.014 -79.771 -36.253 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.318 -78.137 -36.745 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.693 -76.987 -38.050 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.571 -76.896 -36.504 1.00 0.00 H new ATOM 47 N THR A 5 -67.102 -78.923 -40.411 1.00 0.00 N ATOM 48 CA THR A 5 -67.979 -79.827 -41.145 1.00 0.00 C ATOM 49 C THR A 5 -67.381 -81.228 -41.198 1.00 0.00 C ATOM 50 O THR A 5 -66.162 -81.398 -41.159 1.00 0.00 O ATOM 51 CB THR A 5 -68.193 -79.306 -42.569 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.963 -78.814 -43.057 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.212 -78.166 -42.557 1.00 0.00 C ATOM 0 H THR A 5 -66.372 -78.488 -40.975 1.00 0.00 H new ATOM 0 HA THR A 5 -68.937 -79.873 -40.628 1.00 0.00 H new ATOM 0 HB THR A 5 -68.562 -80.113 -43.203 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.084 -78.478 -43.970 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.360 -77.800 -43.573 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.160 -78.530 -42.161 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.843 -77.355 -41.929 1.00 0.00 H new ATOM 60 N PRO A 6 -68.217 -82.227 -41.286 1.00 0.00 N ATOM 61 CA PRO A 6 -67.781 -83.648 -41.341 1.00 0.00 C ATOM 62 C PRO A 6 -66.609 -83.849 -42.298 1.00 0.00 C ATOM 63 O PRO A 6 -66.679 -83.479 -43.469 1.00 0.00 O ATOM 64 CB PRO A 6 -69.022 -84.411 -41.832 1.00 0.00 C ATOM 65 CG PRO A 6 -70.108 -83.397 -42.039 1.00 0.00 C ATOM 66 CD PRO A 6 -69.673 -82.110 -41.342 1.00 0.00 C ATOM 0 HA PRO A 6 -67.426 -83.997 -40.371 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.807 -84.940 -42.760 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.328 -85.160 -41.102 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.271 -83.221 -43.102 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.051 -83.756 -41.627 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.983 -81.227 -41.900 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.107 -82.027 -40.346 1.00 0.00 H new