USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 16 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 1 SER N :NH3+ -109:sc= 0.0914 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0253 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 29.576 31.847 -5.013 1.00 0.00 N ATOM 8 CA SER A 1 30.509 32.955 -4.815 1.00 0.00 C ATOM 9 C SER A 1 31.400 33.162 -6.039 1.00 0.00 C ATOM 10 O SER A 1 31.390 32.360 -6.976 1.00 0.00 O ATOM 11 CB SER A 1 31.382 32.701 -3.584 1.00 0.00 C ATOM 12 OG SER A 1 32.256 31.612 -3.813 1.00 0.00 O ATOM 0 H1 SER A 1 28.612 32.221 -5.122 1.00 0.00 H new ATOM 0 H2 SER A 1 29.842 31.318 -5.868 1.00 0.00 H new ATOM 0 H3 SER A 1 29.610 31.213 -4.189 1.00 0.00 H new ATOM 0 HA SER A 1 29.918 33.859 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.959 33.595 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.751 32.493 -2.720 1.00 0.00 H new ATOM 0 HG SER A 1 32.809 31.463 -3.018 1.00 0.00 H new ATOM 17 N THR A 2 32.173 34.245 -6.014 1.00 0.00 N ATOM 18 CA THR A 2 33.085 34.579 -7.105 1.00 0.00 C ATOM 19 C THR A 2 34.501 34.082 -6.806 1.00 0.00 C ATOM 20 O THR A 2 34.713 33.299 -5.876 1.00 0.00 O ATOM 21 CB THR A 2 33.103 36.094 -7.316 1.00 0.00 C ATOM 22 OG1 THR A 2 33.205 36.752 -6.068 1.00 0.00 O ATOM 23 CG2 THR A 2 31.868 36.620 -8.014 1.00 0.00 C ATOM 0 H THR A 2 32.185 34.912 -5.242 1.00 0.00 H new ATOM 0 HA THR A 2 32.733 34.087 -8.011 1.00 0.00 H new ATOM 0 HB THR A 2 33.964 36.296 -7.953 1.00 0.00 H new ATOM 0 HG1 THR A 2 33.218 37.722 -6.210 1.00 0.00 H new ATOM 0 HG21 THR A 2 31.948 37.701 -8.130 1.00 0.00 H new ATOM 0 HG22 THR A 2 31.779 36.155 -8.996 1.00 0.00 H new ATOM 0 HG23 THR A 2 30.986 36.384 -7.419 1.00 0.00 H new ATOM 30 N THR A 3 35.464 34.546 -7.600 1.00 0.00 N ATOM 31 CA THR A 3 36.860 34.169 -7.435 1.00 0.00 C ATOM 32 C THR A 3 37.634 35.276 -6.727 1.00 0.00 C ATOM 33 O THR A 3 37.081 36.331 -6.417 1.00 0.00 O ATOM 34 CB THR A 3 37.470 33.924 -8.811 1.00 0.00 C ATOM 35 OG1 THR A 3 37.167 35.015 -9.658 1.00 0.00 O ATOM 36 CG2 THR A 3 36.948 32.675 -9.485 1.00 0.00 C ATOM 0 H THR A 3 35.296 35.191 -8.372 1.00 0.00 H new ATOM 0 HA THR A 3 36.917 33.264 -6.830 1.00 0.00 H new ATOM 0 HB THR A 3 38.542 33.805 -8.652 1.00 0.00 H new ATOM 0 HG1 THR A 3 37.559 34.861 -10.543 1.00 0.00 H new ATOM 0 HG21 THR A 3 37.423 32.562 -10.459 1.00 0.00 H new ATOM 0 HG22 THR A 3 37.175 31.806 -8.867 1.00 0.00 H new ATOM 0 HG23 THR A 3 35.869 32.756 -9.615 1.00 0.00 H new