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= 0.0506 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.938 -54.654 64.918 1.00 0.00 N ATOM 8 CA PRO A 2 -107.345 -54.348 66.316 1.00 0.00 C ATOM 9 C PRO A 2 -108.686 -54.986 66.672 1.00 0.00 C ATOM 10 O PRO A 2 -109.346 -55.583 65.822 1.00 0.00 O ATOM 11 CB PRO A 2 -107.441 -52.815 66.361 1.00 0.00 C ATOM 12 CG PRO A 2 -107.090 -52.312 64.991 1.00 0.00 C ATOM 13 CD PRO A 2 -106.434 -53.464 64.234 1.00 0.00 C ATOM 0 HA PRO A 2 -106.633 -54.747 67.039 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.446 -52.500 66.642 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.759 -52.408 67.108 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.983 -51.969 64.468 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.412 -51.461 65.057 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.710 -53.460 63.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.346 -53.406 64.279 1.00 0.00 H new ATOM 21 N THR A 3 -109.081 -54.854 67.934 1.00 0.00 N ATOM 22 CA THR A 3 -110.343 -55.422 68.393 1.00 0.00 C ATOM 23 C THR A 3 -110.888 -54.630 69.578 1.00 0.00 C ATOM 24 O THR A 3 -111.444 -55.203 70.515 1.00 0.00 O ATOM 25 CB THR A 3 -110.142 -56.882 68.801 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.097 -56.965 69.760 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.775 -57.712 67.569 1.00 0.00 C ATOM 0 H THR A 3 -108.550 -54.362 68.653 1.00 0.00 H new ATOM 0 HA THR A 3 -111.061 -55.370 67.575 1.00 0.00 H new ATOM 0 HB THR A 3 -111.064 -57.269 69.235 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.968 -57.900 70.024 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.632 -58.752 67.861 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.578 -57.648 66.835 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.853 -57.327 67.133 1.00 0.00 H new ATOM 35 N THR A 4 -110.723 -53.312 69.528 1.00 0.00 N ATOM 36 CA THR A 4 -111.194 -52.453 70.609 1.00 0.00 C ATOM 37 C THR A 4 -112.578 -51.899 70.288 1.00 0.00 C ATOM 38 O THR A 4 -113.185 -52.262 69.280 1.00 0.00 O ATOM 39 CB THR A 4 -110.215 -51.296 70.820 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.626 -50.973 69.580 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.115 -51.719 71.795 1.00 0.00 C ATOM 0 H THR A 4 -110.271 -52.819 68.758 1.00 0.00 H new ATOM 0 HA THR A 4 -111.256 -53.047 71.521 1.00 0.00 H new ATOM 0 HB THR A 4 -110.747 -50.436 71.226 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.997 -50.231 69.700 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.421 -50.892 71.942 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.562 -51.992 72.751 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.578 -52.576 71.388 1.00 0.00 H new