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+ 134:sc= -5.86! (180deg=-7.42!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.538 -4.596 -0.142 1.00 1.00 N ATOM 29 CA ILE A 1 -5.741 -5.047 1.260 1.00 1.00 C ATOM 30 C ILE A 1 -4.419 -5.068 2.019 1.00 1.00 C ATOM 31 O ILE A 1 -4.363 -4.742 3.205 1.00 1.00 O ATOM 32 CB ILE A 1 -6.384 -6.456 1.310 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.513 -7.519 0.601 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.781 -6.419 0.709 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.251 -7.265 -0.879 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.054 -5.227 -0.788 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.894 -3.625 -0.249 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.524 -4.620 -0.371 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.417 -4.335 1.734 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.455 -6.747 2.358 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.555 -7.583 1.117 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.997 -8.490 0.706 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.221 -7.415 0.750 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.724 1.274 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.722 -6.091 -0.329 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.632 -8.067 -1.282 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.199 -7.234 -1.416 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.735 -6.313 -0.999 1.00 1.00 H new ATOM 47 N ALA A 2 -3.356 -5.456 1.318 1.00 1.00 N ATOM 48 CA ALA A 2 -2.021 -5.516 1.901 1.00 1.00 C ATOM 49 C ALA A 2 -0.967 -5.703 0.815 1.00 1.00 C ATOM 50 O ALA A 2 -1.021 -6.665 0.049 1.00 1.00 O ATOM 51 CB ALA A 2 -1.934 -6.644 2.921 1.00 1.00 C ATOM 0 H ALA A 2 -3.396 -5.735 0.338 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.829 -4.571 2.410 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.931 -6.674 3.346 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.660 -6.472 3.716 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.149 -7.594 2.432 1.00 1.00 H new ATOM 65 N ALA A 4 3.233 -3.678 -0.491 1.00 1.00 N ATOM 66 CA ALA A 4 4.299 -2.779 -0.083 1.00 1.00 C ATOM 67 C ALA A 4 4.540 -1.715 -1.143 1.00 1.00 C ATOM 68 O ALA A 4 4.960 -2.025 -2.257 1.00 1.00 O ATOM 69 CB ALA A 4 5.558 -3.575 0.192 1.00 1.00 C ATOM 0 HA ALA A 4 4.004 -2.267 0.833 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.356 -2.899 0.498 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.367 -4.295 0.988 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.858 -4.105 -0.712 1.00 1.00 H new ATOM 75 N SER A 5 4.261 -0.457 -0.788 1.00 1.00 N ATOM 76 CA SER A 5 4.339 0.665 -1.787 1.00 1.00 C ATOM 77 C SER A 5 3.320 0.516 -2.819 1.00 1.00 C ATOM 78 CB SER A 5 5.776 0.783 -2.371 1.00 1.00 C ATOM 0 H SER A 5 3.984 -0.173 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.128 1.605 -1.277 1.00 1.00 H new