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+ -178:sc= -0.512 (180deg=-0.539) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.326 -4.423 -0.499 1.00 1.00 N ATOM 29 CA ILE A 1 -5.714 -4.620 0.928 1.00 1.00 C ATOM 30 C ILE A 1 -4.511 -5.038 1.771 1.00 1.00 C ATOM 31 O ILE A 1 -4.511 -4.884 2.992 1.00 1.00 O ATOM 32 CB ILE A 1 -6.827 -5.681 1.066 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.441 -6.967 0.325 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.147 -5.129 0.541 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.426 -8.101 0.513 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.154 -4.107 -1.043 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.577 -3.704 -0.559 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.977 -5.321 -0.891 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.091 -3.664 1.291 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.950 -5.924 2.122 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.352 -6.749 -0.739 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.458 -7.291 0.668 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.924 -5.886 0.643 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.425 -4.244 1.113 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.037 -4.862 -0.510 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.084 -8.975 -0.041 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.498 -8.348 1.572 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.405 -7.797 0.143 1.00 1.00 H new ATOM 47 N ALA A 2 -3.486 -5.567 1.105 1.00 1.00 N ATOM 48 CA ALA A 2 -2.265 -5.997 1.780 1.00 1.00 C ATOM 49 C ALA A 2 -1.109 -6.116 0.790 1.00 1.00 C ATOM 50 O ALA A 2 -1.119 -6.989 -0.077 1.00 1.00 O ATOM 51 CB ALA A 2 -2.487 -7.324 2.489 1.00 1.00 C ATOM 0 H ALA A 2 -3.478 -5.708 0.095 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.006 -5.242 2.522 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.566 -7.629 2.987 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.280 -7.213 3.229 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.774 -8.082 1.760 1.00 1.00 H new ATOM 65 N ALA A 4 3.092 -3.806 -0.173 1.00 1.00 N ATOM 66 CA ALA A 4 4.012 -2.734 0.198 1.00 1.00 C ATOM 67 C ALA A 4 4.224 -1.773 -0.969 1.00 1.00 C ATOM 68 O ALA A 4 4.524 -2.199 -2.084 1.00 1.00 O ATOM 69 CB ALA A 4 5.342 -3.316 0.652 1.00 1.00 C ATOM 0 HA ALA A 4 3.572 -2.175 1.024 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.019 -2.507 0.926 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.181 -3.962 1.515 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.781 -3.897 -0.159 1.00 1.00 H new ATOM 75 N SER A 5 4.069 -0.473 -0.700 1.00 1.00 N ATOM 76 CA SER A 5 4.225 0.572 -1.775 1.00 1.00 C ATOM 77 C SER A 5 3.192 0.448 -2.797 1.00 1.00 C ATOM 78 CB SER A 5 5.661 0.537 -2.375 1.00 1.00 C ATOM 0 H SER A 5 3.841 -0.102 0.223 1.00 1.00 H new ATOM 0 HA SER A 5 4.090 1.552 -1.318 1.00 1.00 H new