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+ 146:sc= -5.71! (180deg=-7.22!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.444 -4.605 -0.222 1.00 1.00 N ATOM 29 CA ILE A 1 -5.728 -5.106 1.146 1.00 1.00 C ATOM 30 C ILE A 1 -4.450 -5.169 1.975 1.00 1.00 C ATOM 31 O ILE A 1 -4.456 -4.886 3.173 1.00 1.00 O ATOM 32 CB ILE A 1 -6.389 -6.506 1.109 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.525 -7.536 0.344 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.785 -6.417 0.506 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.285 -7.223 -1.126 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.080 -5.070 -0.901 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.596 -3.577 -0.254 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.457 -4.817 -0.471 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.423 -4.405 1.609 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.471 -6.858 2.137 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.559 -7.617 0.843 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.004 -8.512 0.417 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.237 -7.409 0.487 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.400 -5.750 1.110 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.718 -6.029 -0.510 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.669 -8.006 -1.569 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.240 -7.174 -1.648 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.773 -6.265 -1.215 1.00 1.00 H new ATOM 47 N ALA A 2 -3.354 -5.544 1.318 1.00 1.00 N ATOM 48 CA ALA A 2 -2.052 -5.639 1.970 1.00 1.00 C ATOM 49 C ALA A 2 -0.948 -5.848 0.938 1.00 1.00 C ATOM 50 O ALA A 2 -0.911 -6.876 0.262 1.00 1.00 O ATOM 51 CB ALA A 2 -2.044 -6.773 2.986 1.00 1.00 C ATOM 0 H ALA A 2 -3.344 -5.788 0.328 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.864 -4.701 2.493 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.065 -6.828 3.462 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.806 -6.588 3.743 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.256 -7.715 2.481 1.00 1.00 H new ATOM 65 N ALA A 4 3.184 -3.718 -0.405 1.00 1.00 N ATOM 66 CA ALA A 4 4.215 -2.774 -0.009 1.00 1.00 C ATOM 67 C ALA A 4 4.459 -1.750 -1.108 1.00 1.00 C ATOM 68 O ALA A 4 4.851 -2.104 -2.220 1.00 1.00 O ATOM 69 CB ALA A 4 5.485 -3.525 0.337 1.00 1.00 C ATOM 0 HA ALA A 4 3.882 -2.229 0.875 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.258 -2.816 0.634 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.288 -4.213 1.159 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.824 -4.087 -0.533 1.00 1.00 H new ATOM 75 N SER A 5 4.216 -0.475 -0.787 1.00 1.00 N ATOM 76 CA SER A 5 4.290 0.611 -1.826 1.00 1.00 C ATOM 77 C SER A 5 3.249 0.443 -2.832 1.00 1.00 C ATOM 78 CB SER A 5 5.716 0.694 -2.441 1.00 1.00 C ATOM 0 H SER A 5 3.972 -0.154 0.150 1.00 1.00 H new ATOM 0 HA SER A 5 4.102 1.570 -1.342 1.00 1.00 H new