USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -81:sc= 0.0559 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.085 -54.806 65.039 1.00 0.00 N ATOM 8 CA PRO A 2 -108.155 -53.834 65.393 1.00 0.00 C ATOM 9 C PRO A 2 -109.394 -54.527 65.953 1.00 0.00 C ATOM 10 O PRO A 2 -110.203 -55.074 65.204 1.00 0.00 O ATOM 11 CB PRO A 2 -108.479 -53.121 64.071 1.00 0.00 C ATOM 12 CG PRO A 2 -107.587 -53.717 63.021 1.00 0.00 C ATOM 13 CD PRO A 2 -106.491 -54.500 63.740 1.00 0.00 C ATOM 0 HA PRO A 2 -107.830 -53.147 66.174 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.528 -53.255 63.807 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.307 -52.048 64.159 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.156 -54.372 62.361 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.153 -52.935 62.397 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.224 -55.407 63.197 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.580 -53.911 63.844 1.00 0.00 H new ATOM 21 N THR A 3 -109.536 -54.498 67.274 1.00 0.00 N ATOM 22 CA THR A 3 -110.680 -55.127 67.924 1.00 0.00 C ATOM 23 C THR A 3 -110.990 -54.438 69.249 1.00 0.00 C ATOM 24 O THR A 3 -111.398 -55.084 70.214 1.00 0.00 O ATOM 25 CB THR A 3 -110.391 -56.609 68.172 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.179 -56.738 68.901 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.264 -57.337 66.833 1.00 0.00 C ATOM 0 H THR A 3 -108.878 -54.049 67.912 1.00 0.00 H new ATOM 0 HA THR A 3 -111.545 -55.031 67.267 1.00 0.00 H new ATOM 0 HB THR A 3 -111.208 -57.048 68.745 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.994 -57.687 69.062 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.058 -58.393 67.011 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.195 -57.238 66.275 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.448 -56.900 66.257 1.00 0.00 H new ATOM 35 N THR A 4 -110.792 -53.125 69.288 1.00 0.00 N ATOM 36 CA THR A 4 -111.044 -52.360 70.503 1.00 0.00 C ATOM 37 C THR A 4 -112.443 -51.752 70.473 1.00 0.00 C ATOM 38 O THR A 4 -113.220 -52.003 69.552 1.00 0.00 O ATOM 39 CB THR A 4 -110.005 -51.246 70.645 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.562 -50.876 69.358 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.808 -51.752 71.452 1.00 0.00 C ATOM 0 H THR A 4 -110.460 -52.572 68.498 1.00 0.00 H new ATOM 0 HA THR A 4 -110.971 -53.035 71.356 1.00 0.00 H new ATOM 0 HB THR A 4 -110.452 -50.393 71.156 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.883 -51.512 69.050 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.072 -50.954 71.550 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.142 -52.061 72.443 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.357 -52.602 70.940 1.00 0.00 H new