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= 0.046 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.172 -71.244 -33.283 1.00 0.00 N ATOM 8 CA PRO A 2 -66.585 -71.687 -34.642 1.00 0.00 C ATOM 9 C PRO A 2 -66.975 -73.163 -34.668 1.00 0.00 C ATOM 10 O PRO A 2 -67.132 -73.792 -33.621 1.00 0.00 O ATOM 11 CB PRO A 2 -65.351 -71.434 -35.521 1.00 0.00 C ATOM 12 CG PRO A 2 -64.289 -70.856 -34.631 1.00 0.00 C ATOM 13 CD PRO A 2 -64.721 -71.095 -33.186 1.00 0.00 C ATOM 0 HA PRO A 2 -67.467 -71.148 -34.988 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.007 -72.361 -35.979 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.590 -70.747 -36.333 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.326 -71.328 -34.826 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.166 -69.790 -34.823 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.253 -71.987 -32.770 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.446 -70.260 -32.542 1.00 0.00 H new ATOM 21 N THR A 3 -67.130 -73.708 -35.870 1.00 0.00 N ATOM 22 CA THR A 3 -67.502 -75.110 -36.020 1.00 0.00 C ATOM 23 C THR A 3 -66.847 -75.708 -37.261 1.00 0.00 C ATOM 24 O THR A 3 -66.071 -75.043 -37.947 1.00 0.00 O ATOM 25 CB THR A 3 -69.023 -75.239 -36.131 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.467 -74.427 -37.197 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.680 -74.756 -34.836 1.00 0.00 C ATOM 0 H THR A 3 -67.005 -73.205 -36.748 1.00 0.00 H new ATOM 0 HA THR A 3 -67.155 -75.654 -35.142 1.00 0.00 H new ATOM 0 HB THR A 3 -69.290 -76.281 -36.306 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.441 -74.501 -37.281 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.763 -74.850 -34.920 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.327 -75.362 -34.001 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.419 -73.712 -34.663 1.00 0.00 H new ATOM 34 N THR A 4 -67.166 -76.967 -37.543 1.00 0.00 N ATOM 35 CA THR A 4 -66.603 -77.645 -38.705 1.00 0.00 C ATOM 36 C THR A 4 -67.668 -78.481 -39.407 1.00 0.00 C ATOM 37 O THR A 4 -68.657 -78.885 -38.796 1.00 0.00 O ATOM 38 CB THR A 4 -65.446 -78.549 -38.272 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.743 -79.083 -37.001 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.157 -77.730 -38.174 1.00 0.00 C ATOM 0 H THR A 4 -67.806 -77.535 -36.988 1.00 0.00 H new ATOM 0 HA THR A 4 -66.235 -76.890 -39.399 1.00 0.00 H new ATOM 0 HB THR A 4 -65.313 -79.348 -39.002 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.010 -79.666 -36.712 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.337 -78.378 -37.865 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.929 -77.293 -39.146 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.286 -76.934 -37.440 1.00 0.00 H new ATOM 47 N THR A 5 -67.459 -78.737 -40.694 1.00 0.00 N ATOM 48 CA THR A 5 -68.408 -79.527 -41.470 1.00 0.00 C ATOM 49 C THR A 5 -68.004 -80.999 -41.473 1.00 0.00 C ATOM 50 O THR A 5 -66.823 -81.330 -41.372 1.00 0.00 O ATOM 51 CB THR A 5 -68.467 -79.009 -42.908 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.184 -78.548 -43.274 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.454 -77.846 -43.000 1.00 0.00 C ATOM 0 H THR A 5 -66.647 -78.412 -41.219 1.00 0.00 H new ATOM 0 HA THR A 5 -69.392 -79.433 -41.010 1.00 0.00 H new ATOM 0 HB THR A 5 -68.790 -79.811 -43.572 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.207 -78.214 -44.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.492 -77.481 -44.026 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.445 -78.185 -42.699 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.130 -77.041 -42.341 1.00 0.00 H new ATOM 60 N PRO A 6 -68.963 -81.876 -41.587 1.00 0.00 N ATOM 61 CA PRO A 6 -68.722 -83.344 -41.599 1.00 0.00 C ATOM 62 C PRO A 6 -67.543 -83.722 -42.493 1.00 0.00 C ATOM 63 O PRO A 6 -67.715 -84.390 -43.513 1.00 0.00 O ATOM 64 CB PRO A 6 -70.030 -83.944 -42.139 1.00 0.00 C ATOM 65 CG PRO A 6 -70.957 -82.797 -42.414 1.00 0.00 C ATOM 66 CD PRO A 6 -70.386 -81.564 -41.717 1.00 0.00 C ATOM 0 HA PRO A 6 -68.465 -83.716 -40.607 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.845 -84.517 -43.048 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.469 -84.629 -41.414 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.045 -82.624 -43.487 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.958 -83.017 -42.044 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.547 -80.660 -42.304 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.852 -81.400 -40.745 1.00 0.00 H new