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 -23:sc= 0.752 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00492 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.266 -2.782 -34.006 1.00 0.00 N ATOM 36 CA THR A 4 -21.130 -2.606 -33.108 1.00 0.00 C ATOM 37 C THR A 4 -21.093 -1.181 -32.566 1.00 0.00 C ATOM 38 O THR A 4 -21.935 -0.352 -32.911 1.00 0.00 O ATOM 39 CB THR A 4 -19.826 -2.906 -33.850 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.005 -2.605 -35.217 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.480 -4.389 -33.712 1.00 0.00 C ATOM 0 HA THR A 4 -21.240 -3.298 -32.273 1.00 0.00 H new ATOM 0 HB THR A 4 -19.020 -2.306 -33.429 1.00 0.00 H new ATOM 0 HG1 THR A 4 -20.959 -2.639 -35.437 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.551 -4.597 -34.242 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.360 -4.638 -32.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.283 -4.991 -34.138 1.00 0.00 H new ATOM 48 N THR A 5 -20.111 -0.903 -31.713 1.00 0.00 N ATOM 49 CA THR A 5 -19.974 0.426 -31.128 1.00 0.00 C ATOM 50 C THR A 5 -18.976 1.260 -31.925 1.00 0.00 C ATOM 51 O THR A 5 -18.031 0.730 -32.507 1.00 0.00 O ATOM 52 CB THR A 5 -19.504 0.312 -29.677 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.329 -0.468 -29.643 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 -0.380 -28.837 1.00 0.00 C ATOM 0 H THR A 5 -19.404 -1.575 -31.414 1.00 0.00 H new ATOM 0 HA THR A 5 -20.946 0.918 -31.156 1.00 0.00 H new ATOM 0 HB THR A 5 -19.315 1.307 -29.275 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.016 -0.548 -28.718 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.239 -0.459 -27.804 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.500 0.203 -28.873 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.765 -1.378 -29.235 1.00 0.00 H new ATOM 61 N PRO A 6 -19.173 2.551 -31.954 1.00 0.00 N ATOM 62 CA PRO A 6 -18.287 3.489 -32.695 1.00 0.00 C ATOM 63 C PRO A 6 -16.810 3.181 -32.465 1.00 0.00 C ATOM 64 O PRO A 6 -16.381 2.955 -31.334 1.00 0.00 O ATOM 65 CB PRO A 6 -18.648 4.876 -32.138 1.00 0.00 C ATOM 66 CG PRO A 6 -19.717 4.670 -31.105 1.00 0.00 C ATOM 67 CD PRO A 6 -20.265 3.256 -31.286 1.00 0.00 C ATOM 0 HA PRO A 6 -18.434 3.415 -33.773 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.773 5.354 -31.697 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.002 5.531 -32.934 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.310 4.798 -30.102 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.511 5.407 -31.223 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.514 2.796 -30.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.174 3.251 -31.888 1.00 0.00 H new