USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 24 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 ILE N :NH3+ 147:sc= -5.69! (180deg=-7.38!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.459 -4.630 -0.216 1.00 1.00 N ATOM 29 CA ILE A 1 -5.700 -5.100 1.172 1.00 1.00 C ATOM 30 C ILE A 1 -4.404 -5.108 1.978 1.00 1.00 C ATOM 31 O ILE A 1 -4.390 -4.749 3.156 1.00 1.00 O ATOM 32 CB ILE A 1 -6.324 -6.519 1.186 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.422 -7.557 0.478 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.710 -6.493 0.556 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.136 -7.276 -0.991 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.109 -5.118 -0.865 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.622 -3.604 -0.268 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.477 -4.838 -0.487 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.402 -4.403 1.630 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.413 -6.828 2.227 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.473 -7.613 1.012 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.892 -8.537 0.559 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.136 -7.496 0.573 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.353 -5.816 1.119 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.635 -6.148 -0.475 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.496 -8.061 -1.394 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.074 -7.252 -1.546 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.633 -6.314 -1.086 1.00 1.00 H new ATOM 47 N ALA A 2 -3.320 -5.519 1.326 1.00 1.00 N ATOM 48 CA ALA A 2 -2.006 -5.567 1.958 1.00 1.00 C ATOM 49 C ALA A 2 -0.918 -5.793 0.914 1.00 1.00 C ATOM 50 O ALA A 2 -0.915 -6.812 0.224 1.00 1.00 O ATOM 51 CB ALA A 2 -1.959 -6.665 3.013 1.00 1.00 C ATOM 0 H ALA A 2 -3.327 -5.826 0.353 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.827 -4.609 2.446 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.971 -6.685 3.473 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.711 -6.468 3.777 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.161 -7.628 2.545 1.00 1.00 H new ATOM 65 N ALA A 4 3.238 -3.727 -0.457 1.00 1.00 N ATOM 66 CA ALA A 4 4.282 -2.794 -0.073 1.00 1.00 C ATOM 67 C ALA A 4 4.495 -1.746 -1.155 1.00 1.00 C ATOM 68 O ALA A 4 4.886 -2.072 -2.276 1.00 1.00 O ATOM 69 CB ALA A 4 5.560 -3.554 0.216 1.00 1.00 C ATOM 0 HA ALA A 4 3.977 -2.269 0.832 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.343 -2.853 0.504 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.388 -4.260 1.029 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.870 -4.097 -0.677 1.00 1.00 H new ATOM 75 N SER A 5 4.223 -0.486 -0.809 1.00 1.00 N ATOM 76 CA SER A 5 4.286 0.627 -1.819 1.00 1.00 C ATOM 77 C SER A 5 3.238 0.484 -2.823 1.00 1.00 C ATOM 78 CB SER A 5 5.709 0.728 -2.442 1.00 1.00 C ATOM 0 H SER A 5 3.961 -0.193 0.132 1.00 1.00 H new ATOM 0 HA SER A 5 4.098 1.572 -1.309 1.00 1.00 H new