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= 0.00153 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0642 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.424 -70.788 -34.463 1.00 0.00 N ATOM 8 CA PRO A 2 -66.440 -71.355 -35.391 1.00 0.00 C ATOM 9 C PRO A 2 -66.540 -72.873 -35.269 1.00 0.00 C ATOM 10 O PRO A 2 -65.772 -73.500 -34.539 1.00 0.00 O ATOM 11 CB PRO A 2 -65.950 -70.951 -36.790 1.00 0.00 C ATOM 12 CG PRO A 2 -64.678 -70.177 -36.603 1.00 0.00 C ATOM 13 CD PRO A 2 -64.587 -69.792 -35.128 1.00 0.00 C ATOM 0 HA PRO A 2 -67.439 -70.981 -35.170 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.778 -71.832 -37.408 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.699 -70.345 -37.301 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.817 -70.778 -36.896 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.675 -69.287 -37.232 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.559 -69.826 -34.767 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.953 -68.780 -34.954 1.00 0.00 H new ATOM 21 N THR A 3 -67.491 -73.458 -35.990 1.00 0.00 N ATOM 22 CA THR A 3 -67.682 -74.904 -35.956 1.00 0.00 C ATOM 23 C THR A 3 -66.907 -75.574 -37.085 1.00 0.00 C ATOM 24 O THR A 3 -66.076 -74.944 -37.739 1.00 0.00 O ATOM 25 CB THR A 3 -69.171 -75.237 -36.087 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.663 -74.641 -37.268 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.937 -74.670 -34.891 1.00 0.00 C ATOM 0 H THR A 3 -68.137 -72.958 -36.601 1.00 0.00 H new ATOM 0 HA THR A 3 -67.308 -75.279 -35.003 1.00 0.00 H new ATOM 0 HB THR A 3 -69.302 -76.319 -36.120 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.616 -74.847 -37.366 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.996 -74.910 -34.990 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.550 -75.107 -33.971 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.812 -73.588 -34.859 1.00 0.00 H new ATOM 34 N THR A 4 -67.184 -76.854 -37.307 1.00 0.00 N ATOM 35 CA THR A 4 -66.505 -77.600 -38.362 1.00 0.00 C ATOM 36 C THR A 4 -67.491 -78.500 -39.100 1.00 0.00 C ATOM 37 O THR A 4 -68.381 -79.095 -38.492 1.00 0.00 O ATOM 38 CB THR A 4 -65.386 -78.452 -37.760 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.936 -79.275 -36.754 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.325 -77.548 -37.133 1.00 0.00 C ATOM 0 H THR A 4 -67.868 -77.394 -36.776 1.00 0.00 H new ATOM 0 HA THR A 4 -66.080 -76.888 -39.070 1.00 0.00 H new ATOM 0 HB THR A 4 -64.928 -79.058 -38.542 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.229 -79.828 -36.361 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.531 -78.161 -36.706 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.907 -76.893 -37.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.779 -76.944 -36.347 1.00 0.00 H new ATOM 47 N THR A 5 -67.326 -78.594 -40.415 1.00 0.00 N ATOM 48 CA THR A 5 -68.208 -79.424 -41.228 1.00 0.00 C ATOM 49 C THR A 5 -67.613 -80.816 -41.414 1.00 0.00 C ATOM 50 O THR A 5 -66.398 -80.999 -41.341 1.00 0.00 O ATOM 51 CB THR A 5 -68.426 -78.773 -42.596 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.279 -78.019 -42.923 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.633 -77.836 -42.539 1.00 0.00 C ATOM 0 H THR A 5 -66.596 -78.110 -40.938 1.00 0.00 H new ATOM 0 HA THR A 5 -69.165 -79.516 -40.714 1.00 0.00 H new ATOM 0 HB THR A 5 -68.604 -79.545 -43.344 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.404 -77.597 -43.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.783 -77.376 -43.516 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.522 -78.404 -42.265 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.456 -77.059 -41.795 1.00 0.00 H new ATOM 60 N PRO A 6 -68.447 -81.791 -41.654 1.00 0.00 N ATOM 61 CA PRO A 6 -68.013 -83.199 -41.852 1.00 0.00 C ATOM 62 C PRO A 6 -66.799 -83.299 -42.772 1.00 0.00 C ATOM 63 O PRO A 6 -66.935 -83.538 -43.972 1.00 0.00 O ATOM 64 CB PRO A 6 -69.233 -83.892 -42.482 1.00 0.00 C ATOM 65 CG PRO A 6 -70.306 -82.852 -42.619 1.00 0.00 C ATOM 66 CD PRO A 6 -69.899 -81.656 -41.760 1.00 0.00 C ATOM 0 HA PRO A 6 -67.704 -83.659 -40.914 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.978 -84.313 -43.454 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.573 -84.717 -41.857 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.420 -82.554 -43.661 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.268 -83.248 -42.293 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.181 -80.712 -42.226 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.377 -81.684 -40.781 1.00 0.00 H new