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+ 139:sc= -6.04! (180deg=-7.75!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.484 -4.542 -0.184 1.00 1.00 N ATOM 29 CA ILE A 1 -5.722 -4.983 1.213 1.00 1.00 C ATOM 30 C ILE A 1 -4.407 -5.081 1.983 1.00 1.00 C ATOM 31 O ILE A 1 -4.354 -4.805 3.181 1.00 1.00 O ATOM 32 CB ILE A 1 -6.442 -6.353 1.251 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.617 -7.461 0.556 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.825 -6.240 0.624 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.313 -7.220 -0.916 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.094 -5.085 -0.828 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.704 -3.529 -0.271 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.487 -4.702 -0.434 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.360 -4.236 1.686 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.549 -6.640 2.297 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.674 -7.578 1.090 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.155 -8.404 0.649 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.320 -7.211 0.657 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.417 -5.511 1.178 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.729 -5.917 -0.413 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.731 -8.054 -1.309 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.247 -7.136 -1.471 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.743 -6.297 -1.023 1.00 1.00 H new ATOM 47 N ALA A 2 -3.348 -5.476 1.277 1.00 1.00 N ATOM 48 CA ALA A 2 -2.029 -5.622 1.880 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.803 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -0.978 -6.780 0.060 1.00 1.00 O ATOM 51 CB ALA A 2 -2.014 -6.799 2.844 1.00 1.00 C ATOM 0 H ALA A 2 -3.381 -5.701 0.283 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.808 -4.710 2.434 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.022 -6.895 3.286 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.748 -6.633 3.632 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.261 -7.714 2.305 1.00 1.00 H new ATOM 65 N ALA A 4 3.232 -3.711 -0.453 1.00 1.00 N ATOM 66 CA ALA A 4 4.262 -2.769 -0.048 1.00 1.00 C ATOM 67 C ALA A 4 4.496 -1.726 -1.132 1.00 1.00 C ATOM 68 O ALA A 4 4.885 -2.060 -2.251 1.00 1.00 O ATOM 69 CB ALA A 4 5.537 -3.519 0.276 1.00 1.00 C ATOM 0 HA ALA A 4 3.931 -2.241 0.847 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.308 -2.811 0.579 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.349 -4.222 1.088 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.872 -4.065 -0.606 1.00 1.00 H new ATOM 75 N SER A 5 4.248 -0.459 -0.789 1.00 1.00 N ATOM 76 CA SER A 5 4.300 0.646 -1.808 1.00 1.00 C ATOM 77 C SER A 5 3.254 0.483 -2.810 1.00 1.00 C ATOM 78 CB SER A 5 5.719 0.756 -2.439 1.00 1.00 C ATOM 0 H SER A 5 4.013 -0.156 0.156 1.00 1.00 H new ATOM 0 HA SER A 5 4.106 1.592 -1.302 1.00 1.00 H new