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= -0.319 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 3.359 4.296 3.669 1.00 0.00 N ATOM 13 CA LEU A 2 3.252 3.713 4.999 1.00 0.00 C ATOM 14 C LEU A 2 4.636 3.340 5.525 1.00 0.00 C ATOM 15 O LEU A 2 4.911 3.453 6.720 1.00 0.00 O ATOM 16 CB LEU A 2 2.368 2.465 4.953 1.00 0.00 C ATOM 17 CG LEU A 2 1.281 2.561 6.025 1.00 0.00 C ATOM 18 CD1 LEU A 2 1.932 2.689 7.404 1.00 0.00 C ATOM 19 CD2 LEU A 2 0.410 3.792 5.755 1.00 0.00 C ATOM 0 HA LEU A 2 2.804 4.448 5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.912 2.367 3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.973 1.573 5.115 1.00 0.00 H new ATOM 0 HG LEU A 2 0.663 1.663 5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.157 2.757 8.167 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.554 1.814 7.595 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.550 3.587 7.433 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.366 3.863 6.517 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.029 4.689 5.782 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.054 3.701 4.773 1.00 0.00 H new ATOM 31 N SER A 3 5.499 2.886 4.621 1.00 0.00 N ATOM 32 CA SER A 3 6.851 2.485 4.996 1.00 0.00 C ATOM 33 C SER A 3 7.841 3.643 4.858 1.00 0.00 C ATOM 34 O SER A 3 8.681 3.853 5.733 1.00 0.00 O ATOM 35 CB SER A 3 7.305 1.322 4.113 1.00 0.00 C ATOM 36 OG SER A 3 8.018 1.834 2.995 1.00 0.00 O ATOM 0 H SER A 3 5.288 2.787 3.628 1.00 0.00 H new ATOM 0 HA SER A 3 6.831 2.178 6.042 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.939 0.643 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.442 0.747 3.777 1.00 0.00 H new ATOM 0 HG SER A 3 8.313 1.092 2.427 1.00 0.00 H new ATOM 42 N LEU A 4 7.750 4.386 3.757 1.00 0.00 N ATOM 43 CA LEU A 4 8.660 5.507 3.530 1.00 0.00 C ATOM 44 C LEU A 4 8.152 6.767 4.225 1.00 0.00 C ATOM 45 O LEU A 4 8.923 7.493 4.852 1.00 0.00 O ATOM 46 CB LEU A 4 8.802 5.766 2.025 1.00 0.00 C ATOM 47 CG LEU A 4 10.020 6.655 1.764 1.00 0.00 C ATOM 48 CD1 LEU A 4 10.616 6.313 0.397 1.00 0.00 C ATOM 49 CD2 LEU A 4 9.592 8.125 1.775 1.00 0.00 C ATOM 0 H LEU A 4 7.065 4.235 3.017 1.00 0.00 H new ATOM 0 HA LEU A 4 9.633 5.250 3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.910 4.821 1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.901 6.246 1.643 1.00 0.00 H new ATOM 0 HG LEU A 4 10.765 6.486 2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.484 6.946 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.920 5.266 0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.869 6.483 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.460 8.758 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.847 8.293 0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.164 8.372 2.747 1.00 0.00 H new