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= -6.03! (180deg=-7.93!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.468 -4.515 -0.249 1.00 1.00 N ATOM 29 CA ILE A 1 -5.722 -4.931 1.153 1.00 1.00 C ATOM 30 C ILE A 1 -4.424 -4.976 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.629 3.134 1.00 1.00 O ATOM 32 CB ILE A 1 -6.410 -6.318 1.211 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.544 -7.420 0.557 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.783 -6.253 0.557 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.202 -7.195 -0.909 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.074 -5.066 -0.890 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.682 -3.503 -0.355 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.470 -4.684 -0.486 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.388 -4.189 1.594 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.530 -6.584 2.261 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.615 -7.511 1.120 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.067 -8.372 0.649 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.255 -7.234 0.605 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.526 1.083 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.676 -5.952 -0.485 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.593 -8.023 -1.272 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.121 -7.138 -1.492 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.647 -6.263 -1.014 1.00 1.00 H new ATOM 47 N ALA A 2 -3.351 -5.405 1.292 1.00 1.00 N ATOM 48 CA ALA A 2 -2.042 -5.511 1.926 1.00 1.00 C ATOM 49 C ALA A 2 -0.957 -5.769 0.886 1.00 1.00 C ATOM 50 O ALA A 2 -0.984 -6.785 0.190 1.00 1.00 O ATOM 51 CB ALA A 2 -2.043 -6.621 2.969 1.00 1.00 C ATOM 0 H ALA A 2 -3.365 -5.686 0.312 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.828 -4.564 2.422 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.058 -6.686 3.432 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.789 -6.402 3.733 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.282 -7.570 2.490 1.00 1.00 H new ATOM 65 N ALA A 4 3.251 -3.778 -0.446 1.00 1.00 N ATOM 66 CA ALA A 4 4.286 -2.830 -0.072 1.00 1.00 C ATOM 67 C ALA A 4 4.481 -1.785 -1.160 1.00 1.00 C ATOM 68 O ALA A 4 4.850 -2.114 -2.288 1.00 1.00 O ATOM 69 CB ALA A 4 5.573 -3.573 0.216 1.00 1.00 C ATOM 0 HA ALA A 4 3.979 -2.303 0.831 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.349 -2.861 0.497 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.412 -4.276 1.034 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.886 -4.118 -0.675 1.00 1.00 H new ATOM 75 N SER A 5 4.220 -0.521 -0.813 1.00 1.00 N ATOM 76 CA SER A 5 4.286 0.592 -1.823 1.00 1.00 C ATOM 77 C SER A 5 3.233 0.456 -2.824 1.00 1.00 C ATOM 78 CB SER A 5 5.706 0.681 -2.453 1.00 1.00 C ATOM 0 H SER A 5 3.965 -0.226 0.130 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.538 -1.312 1.00 1.00 H new