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+ 142:sc= -5.81! (180deg=-7.37!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.536 -4.585 -0.153 1.00 1.00 N ATOM 29 CA ILE A 1 -5.732 -5.038 1.248 1.00 1.00 C ATOM 30 C ILE A 1 -4.406 -5.065 2.002 1.00 1.00 C ATOM 31 O ILE A 1 -4.347 -4.745 3.189 1.00 1.00 O ATOM 32 CB ILE A 1 -6.379 -6.445 1.297 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.509 -7.509 0.588 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.776 -6.406 0.695 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.253 -7.260 -0.893 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.161 -5.126 -0.784 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.763 -3.573 -0.226 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.546 -4.738 -0.432 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.402 -4.325 1.727 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.452 -6.736 2.345 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.549 -7.570 1.101 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.991 -8.480 0.698 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.218 -7.402 0.736 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.396 -5.710 1.260 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.716 -6.079 -0.343 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.634 -8.062 -1.295 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.203 -7.232 -1.427 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.739 -6.307 -1.018 1.00 1.00 H new ATOM 47 N ALA A 2 -3.347 -5.452 1.297 1.00 1.00 N ATOM 48 CA ALA A 2 -2.014 -5.537 1.883 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.727 0.801 1.00 1.00 C ATOM 50 O ALA A 2 -1.012 -6.688 0.035 1.00 1.00 O ATOM 51 CB ALA A 2 -1.946 -6.678 2.890 1.00 1.00 C ATOM 0 H ALA A 2 -3.388 -5.713 0.312 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.812 -4.599 2.401 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.944 -6.727 3.317 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.672 -6.506 3.685 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.173 -7.619 2.389 1.00 1.00 H new ATOM 65 N ALA A 4 3.247 -3.696 -0.493 1.00 1.00 N ATOM 66 CA ALA A 4 4.306 -2.789 -0.086 1.00 1.00 C ATOM 67 C ALA A 4 4.539 -1.723 -1.146 1.00 1.00 C ATOM 68 O ALA A 4 4.951 -2.032 -2.265 1.00 1.00 O ATOM 69 CB ALA A 4 5.571 -3.577 0.189 1.00 1.00 C ATOM 0 HA ALA A 4 4.008 -2.278 0.830 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.365 -2.896 0.494 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.385 -4.297 0.985 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.874 -4.106 -0.715 1.00 1.00 H new ATOM 75 N SER A 5 4.261 -0.465 -0.788 1.00 1.00 N ATOM 76 CA SER A 5 4.345 0.661 -1.783 1.00 1.00 C ATOM 77 C SER A 5 3.325 0.523 -2.814 1.00 1.00 C ATOM 78 CB SER A 5 5.784 0.777 -2.365 1.00 1.00 C ATOM 0 H SER A 5 3.981 -0.184 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.139 1.600 -1.269 1.00 1.00 H new