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+ 129:sc= 0.0556 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0265 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -6.528 -2.062 -36.412 1.00 0.00 N ATOM 8 CA SER A 1 -5.374 -1.168 -36.490 1.00 0.00 C ATOM 9 C SER A 1 -5.307 -0.234 -35.283 1.00 0.00 C ATOM 10 O SER A 1 -6.323 0.060 -34.649 1.00 0.00 O ATOM 11 CB SER A 1 -5.431 -0.334 -37.772 1.00 0.00 C ATOM 12 OG SER A 1 -6.354 0.732 -37.626 1.00 0.00 O ATOM 0 H1 SER A 1 -7.062 -2.019 -37.304 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.202 -3.036 -36.251 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.142 -1.768 -35.626 1.00 0.00 H new ATOM 0 HA SER A 1 -4.479 -1.791 -36.497 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.441 0.062 -38.001 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.724 -0.965 -38.611 1.00 0.00 H new ATOM 0 HG SER A 1 -6.379 1.258 -38.452 1.00 0.00 H new ATOM 17 N THR A 2 -4.100 0.239 -34.988 1.00 0.00 N ATOM 18 CA THR A 2 -3.872 1.158 -33.876 1.00 0.00 C ATOM 19 C THR A 2 -3.848 2.603 -34.374 1.00 0.00 C ATOM 20 O THR A 2 -4.250 2.887 -35.504 1.00 0.00 O ATOM 21 CB THR A 2 -2.547 0.827 -33.188 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.602 0.397 -34.149 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.655 -0.271 -32.154 1.00 0.00 C ATOM 0 H THR A 2 -3.257 -0.002 -35.509 1.00 0.00 H new ATOM 0 HA THR A 2 -4.687 1.046 -33.161 1.00 0.00 H new ATOM 0 HB THR A 2 -2.242 1.745 -32.685 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.754 0.188 -33.704 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.676 -0.450 -31.709 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.357 0.029 -31.376 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.010 -1.185 -32.630 1.00 0.00 H new ATOM 30 N THR A 3 -3.377 3.513 -33.523 1.00 0.00 N ATOM 31 CA THR A 3 -3.290 4.922 -33.860 1.00 0.00 C ATOM 32 C THR A 3 -1.844 5.324 -34.137 1.00 0.00 C ATOM 33 O THR A 3 -0.927 4.515 -33.988 1.00 0.00 O ATOM 34 CB THR A 3 -3.861 5.721 -32.698 1.00 0.00 C ATOM 35 OG1 THR A 3 -3.396 5.171 -31.474 1.00 0.00 O ATOM 36 CG2 THR A 3 -5.368 5.677 -32.673 1.00 0.00 C ATOM 0 H THR A 3 -3.047 3.289 -32.584 1.00 0.00 H new ATOM 0 HA THR A 3 -3.860 5.125 -34.767 1.00 0.00 H new ATOM 0 HB THR A 3 -3.536 6.754 -32.824 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.762 5.686 -30.724 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.735 6.260 -31.828 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.760 6.096 -33.600 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.700 4.644 -32.573 1.00 0.00 H new