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+ 145:sc= -5.67! (180deg=-7.24!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.496 -4.594 -0.221 1.00 1.00 N ATOM 29 CA ILE A 1 -5.734 -5.071 1.164 1.00 1.00 C ATOM 30 C ILE A 1 -4.429 -5.121 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.397 -4.825 3.147 1.00 1.00 O ATOM 32 CB ILE A 1 -6.396 -6.472 1.170 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.506 -7.538 0.489 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.764 -6.411 0.505 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.183 -7.274 -0.976 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.143 -5.083 -0.872 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.665 -3.569 -0.269 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.513 -4.795 -0.493 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.412 -4.362 1.639 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.519 -6.773 2.210 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.570 -7.614 1.043 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.002 -8.506 0.566 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.218 -7.402 0.516 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.713 1.048 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.653 -6.074 -0.526 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.555 -8.078 -1.361 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.108 -7.230 -1.550 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.654 -6.325 -1.067 1.00 1.00 H new ATOM 47 N ALA A 2 -3.354 -5.498 1.265 1.00 1.00 N ATOM 48 CA ALA A 2 -2.031 -5.576 1.874 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.765 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -0.987 -6.736 0.053 1.00 1.00 O ATOM 51 CB ALA A 2 -1.974 -6.713 2.886 1.00 1.00 C ATOM 0 H ALA A 2 -3.375 -5.756 0.278 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.842 -4.637 2.393 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.979 -6.756 3.330 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.713 -6.541 3.668 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.188 -7.657 2.385 1.00 1.00 H new ATOM 65 N ALA A 4 3.260 -3.730 -0.425 1.00 1.00 N ATOM 66 CA ALA A 4 4.297 -2.799 -0.019 1.00 1.00 C ATOM 67 C ALA A 4 4.534 -1.757 -1.102 1.00 1.00 C ATOM 68 O ALA A 4 4.955 -2.090 -2.209 1.00 1.00 O ATOM 69 CB ALA A 4 5.568 -3.561 0.299 1.00 1.00 C ATOM 0 HA ALA A 4 3.975 -2.271 0.879 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.346 -2.861 0.604 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.377 -4.266 1.108 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.897 -4.106 -0.586 1.00 1.00 H new ATOM 75 N SER A 5 4.251 -0.492 -0.773 1.00 1.00 N ATOM 76 CA SER A 5 4.305 0.607 -1.799 1.00 1.00 C ATOM 77 C SER A 5 3.253 0.443 -2.794 1.00 1.00 C ATOM 78 CB SER A 5 5.722 0.707 -2.432 1.00 1.00 C ATOM 0 H SER A 5 3.987 -0.188 0.164 1.00 1.00 H new ATOM 0 HA SER A 5 4.118 1.558 -1.301 1.00 1.00 H new