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 -33:sc= 0.12 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.739 -2.672 -33.125 1.00 0.00 N ATOM 36 CA THR A 4 -21.457 -2.453 -32.465 1.00 0.00 C ATOM 37 C THR A 4 -21.229 -0.965 -32.217 1.00 0.00 C ATOM 38 O THR A 4 -21.971 -0.121 -32.720 1.00 0.00 O ATOM 39 CB THR A 4 -20.322 -3.009 -33.330 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.330 -2.336 -34.569 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.541 -4.502 -33.575 1.00 0.00 C ATOM 0 HA THR A 4 -21.470 -2.971 -31.506 1.00 0.00 H new ATOM 0 HB THR A 4 -19.369 -2.863 -32.822 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.252 -2.109 -34.812 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.731 -4.892 -34.191 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.558 -5.029 -32.621 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.491 -4.651 -34.088 1.00 0.00 H new ATOM 48 N THR A 5 -20.198 -0.651 -31.439 1.00 0.00 N ATOM 49 CA THR A 5 -19.884 0.739 -31.128 1.00 0.00 C ATOM 50 C THR A 5 -18.805 1.266 -32.067 1.00 0.00 C ATOM 51 O THR A 5 -18.011 0.499 -32.613 1.00 0.00 O ATOM 52 CB THR A 5 -19.405 0.855 -29.680 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.911 -0.401 -29.266 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.575 1.247 -28.776 1.00 0.00 C ATOM 0 H THR A 5 -19.570 -1.334 -31.015 1.00 0.00 H new ATOM 0 HA THR A 5 -20.787 1.335 -31.260 1.00 0.00 H new ATOM 0 HB THR A 5 -18.626 1.614 -29.613 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.599 -0.340 -28.339 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.228 1.328 -27.746 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.979 2.206 -29.099 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.353 0.486 -28.838 1.00 0.00 H new ATOM 61 N PRO A 6 -18.765 2.557 -32.260 1.00 0.00 N ATOM 62 CA PRO A 6 -17.782 3.213 -33.161 1.00 0.00 C ATOM 63 C PRO A 6 -16.372 2.660 -32.969 1.00 0.00 C ATOM 64 O PRO A 6 -15.920 2.465 -31.840 1.00 0.00 O ATOM 65 CB PRO A 6 -17.841 4.700 -32.778 1.00 0.00 C ATOM 66 CG PRO A 6 -18.851 4.829 -31.675 1.00 0.00 C ATOM 67 CD PRO A 6 -19.657 3.533 -31.637 1.00 0.00 C ATOM 0 HA PRO A 6 -18.021 3.038 -34.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.863 5.053 -32.449 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.127 5.308 -33.636 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.355 5.000 -30.719 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.505 5.682 -31.852 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.912 3.249 -30.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.594 3.627 -32.185 1.00 0.00 H new