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 180:sc= 0.0399 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.211 -54.137 65.960 1.00 0.00 N ATOM 8 CA PRO A 2 -107.499 -53.401 66.055 1.00 0.00 C ATOM 9 C PRO A 2 -108.643 -54.307 66.506 1.00 0.00 C ATOM 10 O PRO A 2 -109.205 -55.056 65.707 1.00 0.00 O ATOM 11 CB PRO A 2 -107.749 -52.876 64.632 1.00 0.00 C ATOM 12 CG PRO A 2 -106.597 -53.336 63.787 1.00 0.00 C ATOM 13 CD PRO A 2 -105.492 -53.804 64.730 1.00 0.00 C ATOM 0 HA PRO A 2 -107.451 -52.604 66.796 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.692 -53.258 64.240 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.820 -51.788 64.629 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.906 -54.146 63.127 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.240 -52.525 63.151 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -104.961 -54.667 64.329 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.750 -53.023 64.898 1.00 0.00 H new ATOM 21 N THR A 3 -108.981 -54.231 67.788 1.00 0.00 N ATOM 22 CA THR A 3 -110.057 -55.049 68.334 1.00 0.00 C ATOM 23 C THR A 3 -110.691 -54.364 69.542 1.00 0.00 C ATOM 24 O THR A 3 -111.103 -55.024 70.495 1.00 0.00 O ATOM 25 CB THR A 3 -109.515 -56.418 68.748 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.423 -56.245 69.640 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.048 -57.180 67.507 1.00 0.00 C ATOM 0 H THR A 3 -108.529 -53.616 68.465 1.00 0.00 H new ATOM 0 HA THR A 3 -110.817 -55.178 67.563 1.00 0.00 H new ATOM 0 HB THR A 3 -110.302 -56.985 69.245 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.077 -57.122 69.907 1.00 0.00 H new ATOM 0 HG21 THR A 3 -108.662 -58.155 67.803 1.00 0.00 H new ATOM 0 HG22 THR A 3 -109.888 -57.314 66.825 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.261 -56.615 67.008 1.00 0.00 H new ATOM 35 N THR A 4 -110.765 -53.038 69.493 1.00 0.00 N ATOM 36 CA THR A 4 -111.341 -52.274 70.592 1.00 0.00 C ATOM 37 C THR A 4 -112.812 -51.973 70.323 1.00 0.00 C ATOM 38 O THR A 4 -113.378 -52.435 69.332 1.00 0.00 O ATOM 39 CB THR A 4 -110.575 -50.961 70.776 1.00 0.00 C ATOM 40 OG1 THR A 4 -110.058 -50.564 69.524 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.413 -51.171 71.747 1.00 0.00 C ATOM 0 H THR A 4 -110.436 -52.474 68.710 1.00 0.00 H new ATOM 0 HA THR A 4 -111.264 -52.870 71.502 1.00 0.00 H new ATOM 0 HB THR A 4 -111.244 -50.198 71.174 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.566 -49.723 69.625 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.871 -50.234 71.874 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.800 -51.501 72.711 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.738 -51.929 71.349 1.00 0.00 H new