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= 0.0594 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.234 -71.106 -34.325 1.00 0.00 N ATOM 8 CA PRO A 2 -66.275 -71.589 -35.272 1.00 0.00 C ATOM 9 C PRO A 2 -66.455 -73.103 -35.202 1.00 0.00 C ATOM 10 O PRO A 2 -65.725 -73.793 -34.491 1.00 0.00 O ATOM 11 CB PRO A 2 -65.759 -71.166 -36.657 1.00 0.00 C ATOM 12 CG PRO A 2 -64.449 -70.465 -36.441 1.00 0.00 C ATOM 13 CD PRO A 2 -64.343 -70.134 -34.955 1.00 0.00 C ATOM 0 HA PRO A 2 -67.254 -71.170 -35.039 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.630 -72.035 -37.302 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.473 -70.506 -37.150 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.619 -71.100 -36.752 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.398 -69.556 -37.040 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.320 -70.234 -34.593 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.655 -69.110 -34.748 1.00 0.00 H new ATOM 21 N THR A 3 -67.434 -73.611 -35.942 1.00 0.00 N ATOM 22 CA THR A 3 -67.704 -75.044 -35.957 1.00 0.00 C ATOM 23 C THR A 3 -66.961 -75.717 -37.108 1.00 0.00 C ATOM 24 O THR A 3 -66.108 -75.106 -37.751 1.00 0.00 O ATOM 25 CB THR A 3 -69.207 -75.292 -36.101 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.664 -74.630 -37.259 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.944 -74.729 -34.886 1.00 0.00 C ATOM 0 H THR A 3 -68.050 -73.056 -36.536 1.00 0.00 H new ATOM 0 HA THR A 3 -67.356 -75.470 -35.016 1.00 0.00 H new ATOM 0 HB THR A 3 -69.396 -76.363 -36.174 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.626 -74.782 -37.364 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.014 -74.908 -34.994 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.583 -75.220 -33.982 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.761 -73.657 -34.814 1.00 0.00 H new ATOM 34 N THR A 4 -67.293 -76.979 -37.363 1.00 0.00 N ATOM 35 CA THR A 4 -66.651 -77.724 -38.440 1.00 0.00 C ATOM 36 C THR A 4 -67.675 -78.562 -39.198 1.00 0.00 C ATOM 37 O THR A 4 -68.608 -79.105 -38.606 1.00 0.00 O ATOM 38 CB THR A 4 -65.564 -78.636 -37.868 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.017 -79.161 -36.640 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.288 -77.829 -37.618 1.00 0.00 C ATOM 0 H THR A 4 -67.997 -77.503 -36.843 1.00 0.00 H new ATOM 0 HA THR A 4 -66.201 -77.011 -39.131 1.00 0.00 H new ATOM 0 HB THR A 4 -65.352 -79.439 -38.574 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.330 -79.749 -36.263 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.517 -78.484 -37.211 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.940 -77.399 -38.557 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.497 -77.029 -36.908 1.00 0.00 H new ATOM 47 N THR A 5 -67.496 -78.663 -40.511 1.00 0.00 N ATOM 48 CA THR A 5 -68.413 -79.437 -41.340 1.00 0.00 C ATOM 49 C THR A 5 -67.897 -80.863 -41.517 1.00 0.00 C ATOM 50 O THR A 5 -66.695 -81.112 -41.444 1.00 0.00 O ATOM 51 CB THR A 5 -68.569 -78.771 -42.709 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.340 -78.178 -43.065 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.640 -77.680 -42.636 1.00 0.00 C ATOM 0 H THR A 5 -66.730 -78.222 -41.021 1.00 0.00 H new ATOM 0 HA THR A 5 -69.383 -79.473 -40.844 1.00 0.00 H new ATOM 0 HB THR A 5 -68.862 -79.518 -43.447 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.426 -77.749 -43.942 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.747 -77.209 -43.613 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.591 -78.123 -42.341 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.346 -76.930 -41.902 1.00 0.00 H new ATOM 60 N PRO A 6 -68.784 -81.794 -41.744 1.00 0.00 N ATOM 61 CA PRO A 6 -68.422 -83.225 -41.932 1.00 0.00 C ATOM 62 C PRO A 6 -67.225 -83.395 -42.862 1.00 0.00 C ATOM 63 O PRO A 6 -67.381 -83.497 -44.079 1.00 0.00 O ATOM 64 CB PRO A 6 -69.681 -83.864 -42.541 1.00 0.00 C ATOM 65 CG PRO A 6 -70.704 -82.776 -42.679 1.00 0.00 C ATOM 66 CD PRO A 6 -70.227 -81.586 -41.848 1.00 0.00 C ATOM 0 HA PRO A 6 -68.125 -83.690 -40.992 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.457 -84.308 -43.511 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.054 -84.665 -41.903 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.821 -82.491 -43.724 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.678 -83.120 -42.331 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.461 -80.639 -42.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.701 -81.567 -40.867 1.00 0.00 H new