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+ 141:sc= -5.87! (180deg=-7.54!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.537 -4.562 -0.185 1.00 1.00 N ATOM 29 CA ILE A 1 -5.753 -4.996 1.219 1.00 1.00 C ATOM 30 C ILE A 1 -4.435 -5.024 1.987 1.00 1.00 C ATOM 31 O ILE A 1 -4.383 -4.685 3.168 1.00 1.00 O ATOM 32 CB ILE A 1 -6.410 -6.397 1.279 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.553 -7.471 0.568 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.813 -6.347 0.689 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.294 -7.226 -0.913 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.147 -5.118 -0.818 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.771 -3.553 -0.276 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.541 -4.711 -0.445 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.424 -4.272 1.681 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.477 -6.685 2.328 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.593 -7.543 1.080 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.047 -8.437 0.678 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.264 -7.338 0.737 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.422 -5.644 1.257 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.759 -6.023 -0.350 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.685 -8.036 -1.315 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.244 -7.187 -1.447 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.768 -6.280 -1.039 1.00 1.00 H new ATOM 47 N ALA A 2 -3.373 -5.432 1.296 1.00 1.00 N ATOM 48 CA ALA A 2 -2.042 -5.499 1.888 1.00 1.00 C ATOM 49 C ALA A 2 -0.981 -5.698 0.810 1.00 1.00 C ATOM 50 O ALA A 2 -1.048 -6.653 0.036 1.00 1.00 O ATOM 51 CB ALA A 2 -1.969 -6.626 2.910 1.00 1.00 C ATOM 0 H ALA A 2 -3.411 -5.723 0.319 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.848 -4.554 2.394 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.969 -6.661 3.342 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.699 -6.449 3.700 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.187 -7.575 2.421 1.00 1.00 H new ATOM 65 N ALA A 4 3.249 -3.702 -0.461 1.00 1.00 N ATOM 66 CA ALA A 4 4.304 -2.788 -0.058 1.00 1.00 C ATOM 67 C ALA A 4 4.539 -1.733 -1.130 1.00 1.00 C ATOM 68 O ALA A 4 4.939 -2.056 -2.249 1.00 1.00 O ATOM 69 CB ALA A 4 5.568 -3.568 0.235 1.00 1.00 C ATOM 0 HA ALA A 4 4.001 -2.268 0.851 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.358 -2.880 0.537 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.379 -4.279 1.039 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.879 -4.107 -0.660 1.00 1.00 H new ATOM 75 N SER A 5 4.278 -0.470 -0.779 1.00 1.00 N ATOM 76 CA SER A 5 4.327 0.641 -1.794 1.00 1.00 C ATOM 77 C SER A 5 3.280 0.477 -2.795 1.00 1.00 C ATOM 78 CB SER A 5 5.746 0.756 -2.422 1.00 1.00 C ATOM 0 H SER A 5 4.035 -0.174 0.167 1.00 1.00 H new ATOM 0 HA SER A 5 4.131 1.586 -1.288 1.00 1.00 H new