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= -0.316 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0613 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.932 -54.274 65.077 1.00 0.00 N ATOM 8 CA PRO A 2 -107.746 -53.522 66.069 1.00 0.00 C ATOM 9 C PRO A 2 -109.102 -54.181 66.316 1.00 0.00 C ATOM 10 O PRO A 2 -109.801 -54.552 65.374 1.00 0.00 O ATOM 11 CB PRO A 2 -107.924 -52.129 65.444 1.00 0.00 C ATOM 12 CG PRO A 2 -107.209 -52.147 64.124 1.00 0.00 C ATOM 13 CD PRO A 2 -106.307 -53.378 64.107 1.00 0.00 C ATOM 0 HA PRO A 2 -107.259 -53.489 67.043 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.981 -51.900 65.307 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.512 -51.358 66.095 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.923 -52.184 63.302 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.620 -51.239 63.994 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.262 -53.829 63.116 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.284 -53.130 64.391 1.00 0.00 H new ATOM 21 N THR A 3 -109.463 -54.324 67.587 1.00 0.00 N ATOM 22 CA THR A 3 -110.735 -54.940 67.943 1.00 0.00 C ATOM 23 C THR A 3 -111.220 -54.422 69.294 1.00 0.00 C ATOM 24 O THR A 3 -111.809 -55.165 70.079 1.00 0.00 O ATOM 25 CB THR A 3 -110.580 -56.461 68.004 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.683 -56.885 66.986 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.942 -57.124 67.795 1.00 0.00 C ATOM 0 H THR A 3 -108.898 -54.024 68.381 1.00 0.00 H new ATOM 0 HA THR A 3 -111.470 -54.680 67.181 1.00 0.00 H new ATOM 0 HB THR A 3 -110.186 -56.747 68.979 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.581 -57.859 67.025 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.830 -58.207 67.839 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.629 -56.798 68.576 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.340 -56.839 66.821 1.00 0.00 H new ATOM 35 N THR A 4 -110.969 -53.144 69.557 1.00 0.00 N ATOM 36 CA THR A 4 -111.377 -52.541 70.820 1.00 0.00 C ATOM 37 C THR A 4 -112.723 -51.838 70.668 1.00 0.00 C ATOM 38 O THR A 4 -113.036 -51.297 69.607 1.00 0.00 O ATOM 39 CB THR A 4 -110.322 -51.533 71.282 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.652 -51.030 70.148 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.305 -52.226 72.190 1.00 0.00 C ATOM 0 H THR A 4 -110.489 -52.510 68.918 1.00 0.00 H new ATOM 0 HA THR A 4 -111.475 -53.332 71.564 1.00 0.00 H new ATOM 0 HB THR A 4 -110.805 -50.724 71.831 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.974 -50.381 70.430 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.556 -51.504 72.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.816 -52.637 73.061 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.817 -53.032 71.641 1.00 0.00 H new