USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 19 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 -21:sc= 0.732 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0765 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.478 -1.742 -33.739 1.00 0.00 N ATOM 36 CA THR A 4 -21.482 -1.523 -32.695 1.00 0.00 C ATOM 37 C THR A 4 -21.604 -0.113 -32.126 1.00 0.00 C ATOM 38 O THR A 4 -22.439 0.675 -32.569 1.00 0.00 O ATOM 39 CB THR A 4 -20.077 -1.727 -33.264 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.101 -1.435 -34.643 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.646 -3.183 -33.074 1.00 0.00 C ATOM 0 HA THR A 4 -21.657 -2.241 -31.894 1.00 0.00 H new ATOM 0 HB THR A 4 -19.376 -1.072 -32.747 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.019 -1.508 -34.977 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.645 -3.322 -33.481 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.643 -3.426 -32.011 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.344 -3.840 -33.594 1.00 0.00 H new ATOM 48 N THR A 5 -20.765 0.197 -31.142 1.00 0.00 N ATOM 49 CA THR A 5 -20.788 1.515 -30.520 1.00 0.00 C ATOM 50 C THR A 5 -19.742 2.426 -31.155 1.00 0.00 C ATOM 51 O THR A 5 -18.737 1.958 -31.689 1.00 0.00 O ATOM 52 CB THR A 5 -20.513 1.389 -29.019 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.767 0.213 -28.795 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.836 1.289 -28.257 1.00 0.00 C ATOM 0 H THR A 5 -20.066 -0.441 -30.761 1.00 0.00 H new ATOM 0 HA THR A 5 -21.775 1.951 -30.674 1.00 0.00 H new ATOM 0 HB THR A 5 -19.961 2.263 -28.673 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.582 0.120 -27.837 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.635 1.199 -27.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.430 2.184 -28.441 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.387 0.412 -28.597 1.00 0.00 H new ATOM 61 N PRO A 6 -19.966 3.711 -31.105 1.00 0.00 N ATOM 62 CA PRO A 6 -19.045 4.718 -31.695 1.00 0.00 C ATOM 63 C PRO A 6 -17.584 4.419 -31.366 1.00 0.00 C ATOM 64 O PRO A 6 -17.003 5.027 -30.467 1.00 0.00 O ATOM 65 CB PRO A 6 -19.482 6.052 -31.069 1.00 0.00 C ATOM 66 CG PRO A 6 -20.628 5.750 -30.149 1.00 0.00 C ATOM 67 CD PRO A 6 -21.126 4.345 -30.479 1.00 0.00 C ATOM 0 HA PRO A 6 -19.101 4.724 -32.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.658 6.509 -30.521 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.783 6.760 -31.841 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.309 5.809 -29.108 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.427 6.480 -30.280 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.441 3.810 -29.583 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.982 4.370 -31.153 1.00 0.00 H new