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= -0.491 (180deg=-0.504) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.261 -4.499 -0.496 1.00 1.00 N ATOM 29 CA ILE A 1 -5.634 -4.685 0.937 1.00 1.00 C ATOM 30 C ILE A 1 -4.406 -4.999 1.788 1.00 1.00 C ATOM 31 O ILE A 1 -4.370 -4.695 2.980 1.00 1.00 O ATOM 32 CB ILE A 1 -6.668 -5.818 1.105 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.257 -7.044 0.280 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.051 -5.329 0.696 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.053 -8.291 0.602 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.118 -4.320 -1.057 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.614 -3.689 -0.584 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.790 -5.358 -0.846 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.076 -3.748 1.275 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.702 -6.111 2.154 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.373 -6.813 -0.779 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.199 -7.246 0.448 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.773 -6.136 0.818 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.339 -4.486 1.324 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.032 -5.014 -0.347 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.706 -9.115 -0.021 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.918 -8.548 1.653 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.110 -8.109 0.406 1.00 1.00 H new ATOM 47 N ALA A 2 -3.405 -5.610 1.161 1.00 1.00 N ATOM 48 CA ALA A 2 -2.167 -5.964 1.848 1.00 1.00 C ATOM 49 C ALA A 2 -1.018 -6.117 0.856 1.00 1.00 C ATOM 50 O ALA A 2 -1.018 -7.034 0.038 1.00 1.00 O ATOM 51 CB ALA A 2 -2.350 -7.247 2.643 1.00 1.00 C ATOM 0 H ALA A 2 -3.427 -5.871 0.175 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.919 -5.156 2.537 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.418 -7.497 3.149 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.139 -7.107 3.382 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.625 -8.057 1.968 1.00 1.00 H new ATOM 65 N ALA A 4 3.157 -3.819 -0.223 1.00 1.00 N ATOM 66 CA ALA A 4 4.080 -2.739 0.116 1.00 1.00 C ATOM 67 C ALA A 4 4.221 -1.760 -1.044 1.00 1.00 C ATOM 68 O ALA A 4 4.488 -2.163 -2.176 1.00 1.00 O ATOM 69 CB ALA A 4 5.439 -3.308 0.498 1.00 1.00 C ATOM 0 HA ALA A 4 3.673 -2.197 0.970 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.118 -2.493 0.748 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.329 -3.966 1.360 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.845 -3.874 -0.340 1.00 1.00 H new ATOM 75 N SER A 5 4.036 -0.469 -0.752 1.00 1.00 N ATOM 76 CA SER A 5 4.178 0.599 -1.806 1.00 1.00 C ATOM 77 C SER A 5 3.138 0.493 -2.825 1.00 1.00 C ATOM 78 CB SER A 5 5.610 0.584 -2.412 1.00 1.00 C ATOM 0 H SER A 5 3.793 -0.121 0.175 1.00 1.00 H new ATOM 0 HA SER A 5 4.038 1.569 -1.329 1.00 1.00 H new