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+ -122:sc= 0.102 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0287 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0126 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -35.632 19.030 -28.574 1.00 0.00 N ATOM 8 CA SER A 1 -35.773 19.579 -27.226 1.00 0.00 C ATOM 9 C SER A 1 -34.408 19.881 -26.602 1.00 0.00 C ATOM 10 O SER A 1 -33.370 19.744 -27.253 1.00 0.00 O ATOM 11 CB SER A 1 -36.542 18.597 -26.340 1.00 0.00 C ATOM 12 OG SER A 1 -35.907 17.333 -26.327 1.00 0.00 O ATOM 0 H1 SER A 1 -36.141 19.635 -29.250 1.00 0.00 H new ATOM 0 H2 SER A 1 -34.625 18.995 -28.831 1.00 0.00 H new ATOM 0 H3 SER A 1 -36.030 18.069 -28.601 1.00 0.00 H new ATOM 0 HA SER A 1 -36.327 20.515 -27.300 1.00 0.00 H new ATOM 0 HB2 SER A 1 -36.605 18.988 -25.325 1.00 0.00 H new ATOM 0 HB3 SER A 1 -37.564 18.493 -26.706 1.00 0.00 H new ATOM 0 HG SER A 1 -36.412 16.719 -25.754 1.00 0.00 H new ATOM 17 N THR A 2 -34.424 20.290 -25.333 1.00 0.00 N ATOM 18 CA THR A 2 -33.200 20.609 -24.601 1.00 0.00 C ATOM 19 C THR A 2 -32.731 19.397 -23.785 1.00 0.00 C ATOM 20 O THR A 2 -33.133 18.267 -24.063 1.00 0.00 O ATOM 21 CB THR A 2 -33.451 21.814 -23.687 1.00 0.00 C ATOM 22 OG1 THR A 2 -34.690 21.679 -23.026 1.00 0.00 O ATOM 23 CG2 THR A 2 -33.473 23.132 -24.421 1.00 0.00 C ATOM 0 H THR A 2 -35.278 20.408 -24.788 1.00 0.00 H new ATOM 0 HA THR A 2 -32.412 20.861 -25.311 1.00 0.00 H new ATOM 0 HB THR A 2 -32.617 21.823 -22.985 1.00 0.00 H new ATOM 0 HG1 THR A 2 -34.837 22.454 -22.445 1.00 0.00 H new ATOM 0 HG21 THR A 2 -33.655 23.940 -23.713 1.00 0.00 H new ATOM 0 HG22 THR A 2 -32.513 23.290 -24.913 1.00 0.00 H new ATOM 0 HG23 THR A 2 -34.266 23.119 -25.168 1.00 0.00 H new ATOM 30 N THR A 3 -31.879 19.634 -22.785 1.00 0.00 N ATOM 31 CA THR A 3 -31.357 18.570 -21.941 1.00 0.00 C ATOM 32 C THR A 3 -32.108 18.516 -20.621 1.00 0.00 C ATOM 33 O THR A 3 -32.908 19.397 -20.317 1.00 0.00 O ATOM 34 CB THR A 3 -29.877 18.833 -21.660 1.00 0.00 C ATOM 35 OG1 THR A 3 -29.707 20.164 -21.204 1.00 0.00 O ATOM 36 CG2 THR A 3 -28.996 18.662 -22.875 1.00 0.00 C ATOM 0 H THR A 3 -31.537 20.564 -22.543 1.00 0.00 H new ATOM 0 HA THR A 3 -31.483 17.619 -22.459 1.00 0.00 H new ATOM 0 HB THR A 3 -29.580 18.098 -20.912 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.758 20.329 -21.023 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.960 18.864 -22.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.082 17.641 -23.246 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.310 19.358 -23.653 1.00 0.00 H new