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+ 135:sc= 0.0363 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0402 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0256 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -12.581 -5.311 -35.372 1.00 0.00 N ATOM 8 CA SER A 1 -11.266 -5.575 -34.791 1.00 0.00 C ATOM 9 C SER A 1 -11.380 -6.452 -33.549 1.00 0.00 C ATOM 10 O SER A 1 -12.380 -6.406 -32.827 1.00 0.00 O ATOM 11 CB SER A 1 -10.574 -4.263 -34.424 1.00 0.00 C ATOM 12 OG SER A 1 -11.234 -3.672 -33.328 1.00 0.00 O ATOM 0 H1 SER A 1 -12.657 -4.303 -35.614 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.702 -5.884 -36.232 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.321 -5.559 -34.684 1.00 0.00 H new ATOM 0 HA SER A 1 -10.673 -6.103 -35.538 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.529 -4.448 -34.176 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.583 -3.584 -35.277 1.00 0.00 H new ATOM 0 HG SER A 1 -10.788 -2.832 -33.092 1.00 0.00 H new ATOM 17 N THR A 2 -10.343 -7.247 -33.310 1.00 0.00 N ATOM 18 CA THR A 2 -10.302 -8.141 -32.156 1.00 0.00 C ATOM 19 C THR A 2 -9.537 -7.505 -30.996 1.00 0.00 C ATOM 20 O THR A 2 -9.246 -6.307 -31.011 1.00 0.00 O ATOM 21 CB THR A 2 -9.654 -9.474 -32.542 1.00 0.00 C ATOM 22 OG1 THR A 2 -8.683 -9.272 -33.547 1.00 0.00 O ATOM 23 CG2 THR A 2 -10.643 -10.490 -33.069 1.00 0.00 C ATOM 0 H THR A 2 -9.514 -7.291 -33.903 1.00 0.00 H new ATOM 0 HA THR A 2 -11.327 -8.322 -31.832 1.00 0.00 H new ATOM 0 HB THR A 2 -9.212 -9.862 -31.624 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.274 -10.131 -33.784 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.118 -11.411 -33.323 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.392 -10.699 -32.305 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.133 -10.094 -33.959 1.00 0.00 H new ATOM 30 N THR A 3 -9.218 -8.320 -29.993 1.00 0.00 N ATOM 31 CA THR A 3 -8.497 -7.871 -28.820 1.00 0.00 C ATOM 32 C THR A 3 -7.040 -8.305 -28.899 1.00 0.00 C ATOM 33 O THR A 3 -6.721 -9.313 -29.533 1.00 0.00 O ATOM 34 CB THR A 3 -9.166 -8.473 -27.591 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.410 -9.848 -27.815 1.00 0.00 O ATOM 36 CG2 THR A 3 -10.499 -7.835 -27.280 1.00 0.00 C ATOM 0 H THR A 3 -9.456 -9.312 -29.978 1.00 0.00 H new ATOM 0 HA THR A 3 -8.519 -6.783 -28.760 1.00 0.00 H new ATOM 0 HB THR A 3 -8.488 -8.303 -26.755 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.839 -10.237 -27.024 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.929 -8.304 -26.395 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.358 -6.770 -27.095 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.173 -7.970 -28.126 1.00 0.00 H new