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+ 177:sc= -0.436 (180deg=-0.456) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.237 -4.430 -0.600 1.00 1.00 N ATOM 29 CA ILE A 1 -5.664 -4.649 0.813 1.00 1.00 C ATOM 30 C ILE A 1 -4.468 -4.957 1.707 1.00 1.00 C ATOM 31 O ILE A 1 -4.454 -4.608 2.888 1.00 1.00 O ATOM 32 CB ILE A 1 -6.683 -5.803 0.917 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.220 -7.000 0.077 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.058 -5.329 0.470 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.015 -8.265 0.321 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.075 -4.273 -1.195 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.616 -3.598 -0.650 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.722 -5.267 -0.941 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.136 -3.726 1.150 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.750 -6.122 1.957 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.288 -6.738 -0.979 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.169 -7.196 0.290 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.769 -6.151 0.547 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.384 -4.506 1.106 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.007 -4.989 -0.565 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.628 -9.065 -0.309 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.928 -8.553 1.369 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.063 -8.088 0.080 1.00 1.00 H new ATOM 47 N ALA A 2 -3.466 -5.615 1.132 1.00 1.00 N ATOM 48 CA ALA A 2 -2.246 -5.952 1.858 1.00 1.00 C ATOM 49 C ALA A 2 -1.077 -6.132 0.898 1.00 1.00 C ATOM 50 O ALA A 2 -1.053 -7.079 0.112 1.00 1.00 O ATOM 51 CB ALA A 2 -2.452 -7.213 2.683 1.00 1.00 C ATOM 0 H ALA A 2 -3.475 -5.927 0.161 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.011 -5.128 2.531 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.533 -7.451 3.219 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.258 -7.052 3.399 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.713 -8.041 2.023 1.00 1.00 H new ATOM 65 N ALA A 4 3.092 -3.827 -0.186 1.00 1.00 N ATOM 66 CA ALA A 4 4.016 -2.749 0.156 1.00 1.00 C ATOM 67 C ALA A 4 4.188 -1.784 -1.013 1.00 1.00 C ATOM 68 O ALA A 4 4.475 -2.204 -2.135 1.00 1.00 O ATOM 69 CB ALA A 4 5.361 -3.325 0.571 1.00 1.00 C ATOM 0 HA ALA A 4 3.597 -2.192 0.993 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.042 -2.513 0.824 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.228 -3.971 1.439 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.778 -3.905 -0.252 1.00 1.00 H new ATOM 75 N SER A 5 4.012 -0.486 -0.741 1.00 1.00 N ATOM 76 CA SER A 5 4.170 0.565 -1.810 1.00 1.00 C ATOM 77 C SER A 5 3.147 0.444 -2.843 1.00 1.00 C ATOM 78 CB SER A 5 5.611 0.538 -2.393 1.00 1.00 C ATOM 0 H SER A 5 3.766 -0.122 0.179 1.00 1.00 H new ATOM 0 HA SER A 5 4.022 1.543 -1.352 1.00 1.00 H new