USER MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 4 THR OG1 : rot 73:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.210 22.977 21.753 1.00 0.00 N ATOM 14 CA ASP A 2 35.965 24.090 20.853 1.00 0.00 C ATOM 15 C ASP A 2 34.900 23.659 19.868 1.00 0.00 C ATOM 16 O ASP A 2 35.016 22.556 19.320 1.00 0.00 O ATOM 17 CB ASP A 2 37.279 24.558 20.238 1.00 0.00 C ATOM 18 CG ASP A 2 37.313 26.011 19.779 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.082 26.805 20.365 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.576 26.328 18.820 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.578 24.970 21.367 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.074 24.408 20.968 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.506 23.921 19.383 1.00 0.00 H new ATOM 25 N PRO A 3 33.882 24.475 19.594 1.00 0.00 N ATOM 26 CA PRO A 3 32.929 24.251 18.530 1.00 0.00 C ATOM 27 C PRO A 3 33.553 24.195 17.146 1.00 0.00 C ATOM 28 O PRO A 3 33.040 23.481 16.273 1.00 0.00 O ATOM 29 CB PRO A 3 31.871 25.342 18.661 1.00 0.00 C ATOM 30 CG PRO A 3 32.575 26.429 19.471 1.00 0.00 C ATOM 31 CD PRO A 3 33.632 25.713 20.316 1.00 0.00 C ATOM 0 HA PRO A 3 32.483 23.262 18.636 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.553 25.711 17.686 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.979 24.977 19.170 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.036 27.167 18.815 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.867 26.963 20.104 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.539 26.310 20.410 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.271 25.520 21.326 1.00 0.00 H new ATOM 39 N THR A 4 34.750 24.732 16.925 1.00 0.00 N ATOM 40 CA THR A 4 35.480 24.858 15.675 1.00 0.00 C ATOM 41 C THR A 4 35.855 23.455 15.228 1.00 0.00 C ATOM 42 O THR A 4 36.694 22.834 15.876 1.00 0.00 O ATOM 43 CB THR A 4 36.765 25.672 15.742 1.00 0.00 C ATOM 44 OG1 THR A 4 36.510 26.954 16.248 1.00 0.00 O ATOM 45 CG2 THR A 4 37.307 25.792 14.321 1.00 0.00 C ATOM 0 H THR A 4 35.283 25.129 17.699 1.00 0.00 H new ATOM 0 HA THR A 4 34.820 25.391 14.991 1.00 0.00 H new ATOM 0 HB THR A 4 37.483 25.181 16.399 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.336 26.897 17.211 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.230 26.371 14.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.507 24.797 13.923 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.571 26.293 13.692 1.00 0.00 H new