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 74:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.588 23.061 21.799 1.00 0.00 N ATOM 14 CA ASP A 2 36.329 23.998 20.726 1.00 0.00 C ATOM 15 C ASP A 2 35.147 23.562 19.884 1.00 0.00 C ATOM 16 O ASP A 2 35.170 22.432 19.402 1.00 0.00 O ATOM 17 CB ASP A 2 37.685 24.040 20.015 1.00 0.00 C ATOM 18 CG ASP A 2 37.798 25.086 18.907 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.862 25.099 18.261 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.829 25.832 18.643 1.00 0.00 O1- ATOM 0 HA ASP A 2 36.016 24.996 21.033 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.462 24.231 20.756 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.886 23.057 19.589 1.00 0.00 H new ATOM 25 N PRO A 3 34.192 24.434 19.557 1.00 0.00 N ATOM 26 CA PRO A 3 33.108 24.009 18.691 1.00 0.00 C ATOM 27 C PRO A 3 33.566 24.052 17.238 1.00 0.00 C ATOM 28 O PRO A 3 33.080 23.302 16.383 1.00 0.00 O ATOM 29 CB PRO A 3 31.967 24.977 18.999 1.00 0.00 C ATOM 30 CG PRO A 3 32.592 26.184 19.680 1.00 0.00 C ATOM 31 CD PRO A 3 33.931 25.692 20.220 1.00 0.00 C ATOM 0 HA PRO A 3 32.784 22.982 18.858 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.452 25.272 18.085 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.225 24.508 19.646 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.729 27.005 18.977 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.956 26.555 20.484 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.723 26.413 20.015 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.891 25.562 21.301 1.00 0.00 H new ATOM 39 N THR A 4 34.646 24.766 16.927 1.00 0.00 N ATOM 40 CA THR A 4 35.236 24.887 15.612 1.00 0.00 C ATOM 41 C THR A 4 35.832 23.575 15.113 1.00 0.00 C ATOM 42 O THR A 4 36.619 23.003 15.868 1.00 0.00 O ATOM 43 CB THR A 4 36.290 25.982 15.497 1.00 0.00 C ATOM 44 OG1 THR A 4 36.064 27.043 16.411 1.00 0.00 O ATOM 45 CG2 THR A 4 36.578 26.491 14.092 1.00 0.00 C ATOM 0 H THR A 4 35.155 25.302 17.630 1.00 0.00 H new ATOM 0 HA THR A 4 34.394 25.169 14.980 1.00 0.00 H new ATOM 0 HB THR A 4 37.212 25.475 15.781 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.303 26.752 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.343 27.266 14.136 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.931 25.667 13.472 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.666 26.905 13.661 1.00 0.00 H new