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= 0.0783 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.050 -53.760 65.667 1.00 0.00 N ATOM 8 CA PRO A 2 -108.151 -53.296 64.781 1.00 0.00 C ATOM 9 C PRO A 2 -109.473 -53.990 65.099 1.00 0.00 C ATOM 10 O PRO A 2 -110.317 -54.173 64.222 1.00 0.00 O ATOM 11 CB PRO A 2 -107.677 -53.650 63.362 1.00 0.00 C ATOM 12 CG PRO A 2 -106.330 -54.296 63.498 1.00 0.00 C ATOM 13 CD PRO A 2 -106.145 -54.669 64.968 1.00 0.00 C ATOM 0 HA PRO A 2 -108.346 -52.231 64.908 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.382 -54.326 62.877 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.615 -52.756 62.742 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.264 -55.182 62.867 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.544 -53.615 63.174 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.402 -55.712 65.153 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.112 -54.533 65.290 1.00 0.00 H new ATOM 21 N THR A 3 -109.646 -54.374 66.360 1.00 0.00 N ATOM 22 CA THR A 3 -110.868 -55.048 66.782 1.00 0.00 C ATOM 23 C THR A 3 -111.135 -54.794 68.262 1.00 0.00 C ATOM 24 O THR A 3 -111.577 -55.688 68.985 1.00 0.00 O ATOM 25 CB THR A 3 -110.748 -56.553 66.533 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.576 -57.044 67.170 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.665 -56.819 65.030 1.00 0.00 C ATOM 0 H THR A 3 -108.961 -54.231 67.102 1.00 0.00 H new ATOM 0 HA THR A 3 -111.700 -54.650 66.201 1.00 0.00 H new ATOM 0 HB THR A 3 -111.623 -57.060 66.940 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.498 -58.008 67.013 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.580 -57.891 64.854 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.565 -56.442 64.544 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.791 -56.313 64.619 1.00 0.00 H new ATOM 35 N THR A 4 -110.866 -53.571 68.706 1.00 0.00 N ATOM 36 CA THR A 4 -111.072 -53.213 70.104 1.00 0.00 C ATOM 37 C THR A 4 -112.437 -52.558 70.295 1.00 0.00 C ATOM 38 O THR A 4 -112.949 -51.897 69.392 1.00 0.00 O ATOM 39 CB THR A 4 -109.974 -52.253 70.566 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.575 -51.463 69.467 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.767 -53.048 71.067 1.00 0.00 C ATOM 0 H THR A 4 -110.507 -52.815 68.122 1.00 0.00 H new ATOM 0 HA THR A 4 -111.032 -54.124 70.701 1.00 0.00 H new ATOM 0 HB THR A 4 -110.353 -51.625 71.372 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.872 -50.841 69.749 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.988 -52.359 71.395 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.069 -53.679 71.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.383 -53.673 70.261 1.00 0.00 H new