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 -14:sc= 0.803 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0493 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.276 -2.276 -34.251 1.00 0.00 N ATOM 36 CA THR A 4 -21.102 -2.048 -33.418 1.00 0.00 C ATOM 37 C THR A 4 -21.100 -0.621 -32.876 1.00 0.00 C ATOM 38 O THR A 4 -22.000 0.166 -33.169 1.00 0.00 O ATOM 39 CB THR A 4 -19.828 -2.287 -34.231 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.120 -2.082 -35.596 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.354 -3.729 -34.039 1.00 0.00 C ATOM 0 HA THR A 4 -21.134 -2.745 -32.580 1.00 0.00 H new ATOM 0 HB THR A 4 -19.048 -1.602 -33.899 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.091 -2.061 -35.723 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.447 -3.894 -34.620 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.147 -3.906 -32.984 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.131 -4.415 -34.376 1.00 0.00 H new ATOM 48 N THR A 5 -20.083 -0.296 -32.084 1.00 0.00 N ATOM 49 CA THR A 5 -19.975 1.038 -31.506 1.00 0.00 C ATOM 50 C THR A 5 -19.068 1.920 -32.359 1.00 0.00 C ATOM 51 O THR A 5 -18.196 1.425 -33.074 1.00 0.00 O ATOM 52 CB THR A 5 -19.413 0.949 -30.085 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.623 -0.216 -29.986 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.561 0.854 -29.079 1.00 0.00 C ATOM 0 H THR A 5 -19.328 -0.933 -31.830 1.00 0.00 H new ATOM 0 HA THR A 5 -20.970 1.481 -31.476 1.00 0.00 H new ATOM 0 HB THR A 5 -18.817 1.836 -29.871 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.255 -0.285 -29.081 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.156 0.791 -28.069 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.192 1.739 -29.162 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.155 -0.036 -29.288 1.00 0.00 H new ATOM 61 N PRO A 6 -19.260 3.209 -32.293 1.00 0.00 N ATOM 62 CA PRO A 6 -18.458 4.190 -33.072 1.00 0.00 C ATOM 63 C PRO A 6 -16.966 3.870 -33.029 1.00 0.00 C ATOM 64 O PRO A 6 -16.269 4.238 -32.084 1.00 0.00 O ATOM 65 CB PRO A 6 -18.746 5.541 -32.399 1.00 0.00 C ATOM 66 CG PRO A 6 -19.693 5.275 -31.266 1.00 0.00 C ATOM 67 CD PRO A 6 -20.265 3.873 -31.465 1.00 0.00 C ATOM 0 HA PRO A 6 -18.726 4.179 -34.129 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.824 5.993 -32.033 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.184 6.241 -33.111 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.176 5.346 -30.309 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.492 6.017 -31.252 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.406 3.358 -30.515 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.236 3.902 -31.959 1.00 0.00 H new