USER MOD reduce.3.24.130724 H: found=0, std=0, add=26, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 27 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 SER OG : rot 180:sc= -0.0114 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 3.376 4.391 3.733 1.00 0.00 N ATOM 13 CA LEU A 2 3.287 3.693 5.010 1.00 0.00 C ATOM 14 C LEU A 2 4.677 3.313 5.512 1.00 0.00 C ATOM 15 O LEU A 2 4.984 3.463 6.695 1.00 0.00 O ATOM 16 CB LEU A 2 2.434 2.430 4.853 1.00 0.00 C ATOM 17 CG LEU A 2 1.179 2.547 5.721 1.00 0.00 C ATOM 18 CD1 LEU A 2 1.587 2.678 7.189 1.00 0.00 C ATOM 19 CD2 LEU A 2 0.380 3.783 5.299 1.00 0.00 C ATOM 0 HA LEU A 2 2.822 4.359 5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.154 2.295 3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.010 1.552 5.145 1.00 0.00 H new ATOM 0 HG LEU A 2 0.563 1.657 5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.694 2.761 7.809 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.156 1.798 7.489 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.202 3.568 7.318 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.514 3.867 5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.994 4.674 5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.090 3.689 4.252 1.00 0.00 H new ATOM 31 N SER A 3 5.509 2.810 4.607 1.00 0.00 N ATOM 32 CA SER A 3 6.861 2.398 4.969 1.00 0.00 C ATOM 33 C SER A 3 7.850 3.557 4.850 1.00 0.00 C ATOM 34 O SER A 3 8.726 3.721 5.699 1.00 0.00 O ATOM 35 CB SER A 3 7.314 1.252 4.063 1.00 0.00 C ATOM 36 OG SER A 3 8.606 1.546 3.547 1.00 0.00 O ATOM 0 H SER A 3 5.274 2.678 3.623 1.00 0.00 H new ATOM 0 HA SER A 3 6.842 2.068 6.008 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.337 0.317 4.623 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.605 1.117 3.246 1.00 0.00 H new ATOM 0 HG SER A 3 8.901 0.813 2.967 1.00 0.00 H new ATOM 42 N LEU A 4 7.718 4.353 3.792 1.00 0.00 N ATOM 43 CA LEU A 4 8.625 5.480 3.584 1.00 0.00 C ATOM 44 C LEU A 4 8.084 6.749 4.238 1.00 0.00 C ATOM 45 O LEU A 4 8.814 7.457 4.933 1.00 0.00 O ATOM 46 CB LEU A 4 8.828 5.719 2.087 1.00 0.00 C ATOM 47 CG LEU A 4 8.804 4.381 1.347 1.00 0.00 C ATOM 48 CD1 LEU A 4 7.459 4.212 0.639 1.00 0.00 C ATOM 49 CD2 LEU A 4 9.931 4.351 0.312 1.00 0.00 C ATOM 0 H LEU A 4 7.002 4.242 3.074 1.00 0.00 H new ATOM 0 HA LEU A 4 9.581 5.234 4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.045 6.373 1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.778 6.225 1.915 1.00 0.00 H new ATOM 0 HG LEU A 4 8.943 3.569 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.443 3.258 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.655 4.234 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.319 5.024 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.915 3.398 -0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.792 5.163 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.890 4.471 0.815 1.00 0.00 H new