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 -22:sc= 0.786 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0834 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -21.668 -2.367 -34.381 1.00 0.00 N ATOM 36 CA THR A 4 -20.831 -2.126 -33.211 1.00 0.00 C ATOM 37 C THR A 4 -21.189 -0.794 -32.560 1.00 0.00 C ATOM 38 O THR A 4 -22.111 -0.106 -33.001 1.00 0.00 O ATOM 39 CB THR A 4 -19.355 -2.117 -33.617 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.265 -1.772 -34.983 1.00 0.00 O ATOM 41 CG2 THR A 4 -18.753 -3.509 -33.419 1.00 0.00 C ATOM 0 HA THR A 4 -21.006 -2.927 -32.493 1.00 0.00 H new ATOM 0 HB THR A 4 -18.812 -1.398 -33.004 1.00 0.00 H new ATOM 0 HG1 THR A 4 -20.119 -1.961 -35.425 1.00 0.00 H new ATOM 0 HG21 THR A 4 -17.703 -3.496 -33.710 1.00 0.00 H new ATOM 0 HG22 THR A 4 -18.836 -3.795 -32.371 1.00 0.00 H new ATOM 0 HG23 THR A 4 -19.291 -4.229 -34.035 1.00 0.00 H new ATOM 48 N THR A 5 -20.457 -0.437 -31.511 1.00 0.00 N ATOM 49 CA THR A 5 -20.707 0.816 -30.808 1.00 0.00 C ATOM 50 C THR A 5 -19.780 1.913 -31.321 1.00 0.00 C ATOM 51 O THR A 5 -18.692 1.637 -31.826 1.00 0.00 O ATOM 52 CB THR A 5 -20.491 0.624 -29.305 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.588 -0.444 -29.113 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.819 0.274 -28.630 1.00 0.00 C ATOM 0 H THR A 5 -19.691 -0.993 -31.131 1.00 0.00 H new ATOM 0 HA THR A 5 -21.739 1.114 -30.991 1.00 0.00 H new ATOM 0 HB THR A 5 -20.096 1.543 -28.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.439 -0.578 -28.154 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.659 0.139 -27.560 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.533 1.082 -28.791 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.213 -0.648 -29.058 1.00 0.00 H new ATOM 61 N PRO A 6 -20.194 3.145 -31.197 1.00 0.00 N ATOM 62 CA PRO A 6 -19.405 4.316 -31.664 1.00 0.00 C ATOM 63 C PRO A 6 -17.934 4.207 -31.273 1.00 0.00 C ATOM 64 O PRO A 6 -17.492 4.818 -30.300 1.00 0.00 O ATOM 65 CB PRO A 6 -20.063 5.522 -30.975 1.00 0.00 C ATOM 66 CG PRO A 6 -21.195 4.989 -30.144 1.00 0.00 C ATOM 67 CD PRO A 6 -21.462 3.555 -30.598 1.00 0.00 C ATOM 0 HA PRO A 6 -19.411 4.395 -32.751 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.342 6.050 -30.351 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.429 6.236 -31.713 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.938 5.014 -29.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -22.086 5.604 -30.271 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.736 2.913 -29.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -22.280 3.507 -31.317 1.00 0.00 H new