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 -30:sc= 0.691 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0718 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.365 -2.143 -33.404 1.00 0.00 N ATOM 36 CA THR A 4 -21.186 -2.112 -32.545 1.00 0.00 C ATOM 37 C THR A 4 -20.900 -0.686 -32.089 1.00 0.00 C ATOM 38 O THR A 4 -21.601 0.254 -32.462 1.00 0.00 O ATOM 39 CB THR A 4 -19.976 -2.681 -33.292 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.148 -2.436 -34.674 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.905 -4.191 -33.057 1.00 0.00 C ATOM 0 HA THR A 4 -21.378 -2.726 -31.665 1.00 0.00 H new ATOM 0 HB THR A 4 -19.059 -2.212 -32.936 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.104 -2.428 -34.888 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.045 -4.602 -33.587 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.802 -4.389 -31.990 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.817 -4.660 -33.427 1.00 0.00 H new ATOM 48 N THR A 5 -19.856 -0.540 -31.279 1.00 0.00 N ATOM 49 CA THR A 5 -19.462 0.767 -30.765 1.00 0.00 C ATOM 50 C THR A 5 -18.355 1.386 -31.616 1.00 0.00 C ATOM 51 O THR A 5 -17.587 0.672 -32.261 1.00 0.00 O ATOM 52 CB THR A 5 -18.985 0.650 -29.315 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.456 -0.647 -29.120 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.179 0.863 -28.379 1.00 0.00 C ATOM 0 H THR A 5 -19.267 -1.311 -30.964 1.00 0.00 H new ATOM 0 HA THR A 5 -20.337 1.415 -30.808 1.00 0.00 H new ATOM 0 HB THR A 5 -18.221 1.398 -29.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.144 -0.737 -28.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.849 0.781 -27.343 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.602 1.853 -28.548 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.937 0.106 -28.579 1.00 0.00 H new ATOM 61 N PRO A 6 -18.264 2.688 -31.634 1.00 0.00 N ATOM 62 CA PRO A 6 -17.238 3.410 -32.433 1.00 0.00 C ATOM 63 C PRO A 6 -15.850 2.796 -32.273 1.00 0.00 C ATOM 64 O PRO A 6 -15.362 2.625 -31.155 1.00 0.00 O ATOM 65 CB PRO A 6 -17.261 4.847 -31.892 1.00 0.00 C ATOM 66 CG PRO A 6 -18.295 4.892 -30.805 1.00 0.00 C ATOM 67 CD PRO A 6 -19.126 3.613 -30.898 1.00 0.00 C ATOM 0 HA PRO A 6 -17.458 3.358 -33.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.282 5.128 -31.504 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.505 5.554 -32.685 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -17.819 4.968 -29.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -18.931 5.770 -30.919 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.376 3.226 -29.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.067 3.785 -31.421 1.00 0.00 H new