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 -28:sc= 0.699 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0106 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.539 -2.653 -34.054 1.00 0.00 N ATOM 36 CA THR A 4 -21.445 -2.590 -33.091 1.00 0.00 C ATOM 37 C THR A 4 -21.318 -1.182 -32.518 1.00 0.00 C ATOM 38 O THR A 4 -22.143 -0.311 -32.796 1.00 0.00 O ATOM 39 CB THR A 4 -20.131 -2.989 -33.764 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.212 -2.668 -35.136 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.913 -4.496 -33.624 1.00 0.00 C ATOM 0 HA THR A 4 -21.661 -3.284 -32.279 1.00 0.00 H new ATOM 0 HB THR A 4 -19.304 -2.458 -33.293 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.148 -2.697 -35.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.975 -4.774 -34.105 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.871 -4.761 -32.568 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.737 -5.029 -34.099 1.00 0.00 H new ATOM 48 N THR A 5 -20.281 -0.966 -31.717 1.00 0.00 N ATOM 49 CA THR A 5 -20.054 0.342 -31.110 1.00 0.00 C ATOM 50 C THR A 5 -19.076 1.158 -31.947 1.00 0.00 C ATOM 51 O THR A 5 -18.194 0.607 -32.607 1.00 0.00 O ATOM 52 CB THR A 5 -19.501 0.172 -29.693 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.408 -0.720 -29.741 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 -0.416 -28.783 1.00 0.00 C ATOM 0 H THR A 5 -19.588 -1.674 -31.473 1.00 0.00 H new ATOM 0 HA THR A 5 -21.006 0.872 -31.066 1.00 0.00 H new ATOM 0 HB THR A 5 -19.188 1.141 -29.303 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.042 -0.837 -28.840 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.180 -0.535 -27.776 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.438 0.255 -28.756 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.889 -1.388 -29.167 1.00 0.00 H new ATOM 61 N PRO A 6 -19.217 2.455 -31.927 1.00 0.00 N ATOM 62 CA PRO A 6 -18.343 3.379 -32.699 1.00 0.00 C ATOM 63 C PRO A 6 -16.868 3.002 -32.582 1.00 0.00 C ATOM 64 O PRO A 6 -16.487 2.213 -31.718 1.00 0.00 O ATOM 65 CB PRO A 6 -18.603 4.761 -32.079 1.00 0.00 C ATOM 66 CG PRO A 6 -19.608 4.568 -30.982 1.00 0.00 C ATOM 67 CD PRO A 6 -20.228 3.185 -31.164 1.00 0.00 C ATOM 0 HA PRO A 6 -18.567 3.346 -33.765 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.680 5.187 -31.686 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.980 5.456 -32.830 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.130 4.648 -30.006 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.376 5.341 -31.025 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.430 2.707 -30.206 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.175 3.237 -31.700 1.00 0.00 H new