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+ -177:sc= -0.415 (180deg=-0.466) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.264 -4.473 -0.468 1.00 1.00 N ATOM 29 CA ILE A 1 -5.633 -4.653 0.966 1.00 1.00 C ATOM 30 C ILE A 1 -4.416 -5.041 1.803 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.842 3.018 1.00 1.00 O ATOM 32 CB ILE A 1 -6.727 -5.727 1.135 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.381 -6.980 0.321 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.080 -5.169 0.714 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.248 -8.178 0.650 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.098 -4.160 -1.005 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.514 -3.757 -0.546 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.922 -5.376 -0.855 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.019 -3.696 1.316 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.780 -6.009 2.187 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.479 -6.752 -0.740 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.337 -7.239 0.496 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.844 -5.936 0.838 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.327 -4.307 1.334 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.038 -4.864 -0.332 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.945 -9.026 0.036 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.132 -8.433 1.703 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.292 -7.938 0.448 1.00 1.00 H new ATOM 47 N ALA A 2 -3.406 -5.597 1.140 1.00 1.00 N ATOM 48 CA ALA A 2 -2.171 -5.996 1.809 1.00 1.00 C ATOM 49 C ALA A 2 -1.027 -6.116 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -1.065 -6.962 -0.085 1.00 1.00 O ATOM 51 CB ALA A 2 -2.368 -7.313 2.546 1.00 1.00 C ATOM 0 H ALA A 2 -3.419 -5.782 0.137 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.912 -5.224 2.534 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.438 -7.597 3.039 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.154 -7.198 3.292 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.653 -8.089 1.835 1.00 1.00 H new ATOM 65 N ALA A 4 3.173 -3.820 -0.175 1.00 1.00 N ATOM 66 CA ALA A 4 4.073 -2.722 0.166 1.00 1.00 C ATOM 67 C ALA A 4 4.230 -1.759 -1.007 1.00 1.00 C ATOM 68 O ALA A 4 4.506 -2.179 -2.131 1.00 1.00 O ATOM 69 CB ALA A 4 5.429 -3.267 0.589 1.00 1.00 C ATOM 0 HA ALA A 4 3.638 -2.171 1.000 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.092 -2.439 0.841 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.307 -3.911 1.460 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.862 -3.842 -0.230 1.00 1.00 H new ATOM 75 N SER A 5 4.052 -0.464 -0.733 1.00 1.00 N ATOM 76 CA SER A 5 4.189 0.591 -1.803 1.00 1.00 C ATOM 77 C SER A 5 3.143 0.475 -2.816 1.00 1.00 C ATOM 78 CB SER A 5 5.618 0.573 -2.416 1.00 1.00 C ATOM 0 H SER A 5 3.817 -0.102 0.191 1.00 1.00 H new ATOM 0 HA SER A 5 4.051 1.566 -1.336 1.00 1.00 H new