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 -37:sc= 0.0941 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0823 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.909 -2.240 -33.876 1.00 0.00 N ATOM 36 CA THR A 4 -21.648 -1.968 -33.196 1.00 0.00 C ATOM 37 C THR A 4 -21.563 -0.500 -32.790 1.00 0.00 C ATOM 38 O THR A 4 -22.363 0.324 -33.235 1.00 0.00 O ATOM 39 CB THR A 4 -20.473 -2.315 -34.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.547 -1.501 -35.264 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.563 -3.781 -34.539 1.00 0.00 C ATOM 0 HA THR A 4 -21.602 -2.585 -32.298 1.00 0.00 H new ATOM 0 HB THR A 4 -19.534 -2.149 -33.585 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.485 -1.385 -35.523 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.724 -4.022 -35.192 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.531 -4.419 -33.656 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.498 -3.948 -35.074 1.00 0.00 H new ATOM 48 N THR A 5 -20.590 -0.179 -31.944 1.00 0.00 N ATOM 49 CA THR A 5 -20.413 1.192 -31.483 1.00 0.00 C ATOM 50 C THR A 5 -19.374 1.914 -32.335 1.00 0.00 C ATOM 51 O THR A 5 -18.497 1.286 -32.929 1.00 0.00 O ATOM 52 CB THR A 5 -19.969 1.198 -30.018 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.292 -0.010 -29.748 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.193 1.294 -29.106 1.00 0.00 C ATOM 0 H THR A 5 -19.916 -0.845 -31.566 1.00 0.00 H new ATOM 0 HA THR A 5 -21.366 1.712 -31.575 1.00 0.00 H new ATOM 0 HB THR A 5 -19.316 2.051 -29.837 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.000 -0.019 -28.813 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.871 1.298 -28.065 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.736 2.214 -29.321 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.845 0.438 -29.281 1.00 0.00 H new ATOM 61 N PRO A 6 -19.460 3.215 -32.400 1.00 0.00 N ATOM 62 CA PRO A 6 -18.524 4.051 -33.198 1.00 0.00 C ATOM 63 C PRO A 6 -17.072 3.622 -33.008 1.00 0.00 C ATOM 64 O PRO A 6 -16.430 3.986 -32.023 1.00 0.00 O ATOM 65 CB PRO A 6 -18.743 5.479 -32.676 1.00 0.00 C ATOM 66 CG PRO A 6 -19.790 5.398 -31.603 1.00 0.00 C ATOM 67 CD PRO A 6 -20.463 4.032 -31.719 1.00 0.00 C ATOM 0 HA PRO A 6 -18.716 3.959 -34.267 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.815 5.891 -32.279 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.066 6.139 -33.481 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.340 5.521 -30.618 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.522 6.197 -31.721 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.716 3.624 -30.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.390 4.088 -32.290 1.00 0.00 H new