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+ -178:sc= -0.4 (180deg=-0.405) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.244 -4.493 -0.536 1.00 1.00 N ATOM 29 CA ILE A 1 -5.610 -4.650 0.902 1.00 1.00 C ATOM 30 C ILE A 1 -4.386 -4.998 1.744 1.00 1.00 C ATOM 31 O ILE A 1 -4.299 -4.630 2.915 1.00 1.00 O ATOM 32 CB ILE A 1 -6.683 -5.742 1.092 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.314 -7.000 0.298 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.048 -5.217 0.667 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.148 -8.212 0.656 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.087 -4.223 -1.081 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.519 -3.753 -0.631 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.870 -5.393 -0.899 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.015 -3.694 1.234 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.729 -6.008 2.148 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.427 -6.793 -0.766 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.262 -7.231 0.468 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.797 -5.997 0.806 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.310 -4.350 1.274 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.016 -4.928 -0.383 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.830 -9.063 0.054 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.016 -8.445 1.713 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.199 -8.001 0.459 1.00 1.00 H new ATOM 47 N ALA A 2 -3.443 -5.711 1.133 1.00 1.00 N ATOM 48 CA ALA A 2 -2.206 -6.090 1.808 1.00 1.00 C ATOM 49 C ALA A 2 -1.056 -6.199 0.812 1.00 1.00 C ATOM 50 O ALA A 2 -1.051 -7.082 -0.045 1.00 1.00 O ATOM 51 CB ALA A 2 -2.388 -7.403 2.553 1.00 1.00 C ATOM 0 H ALA A 2 -3.513 -6.038 0.169 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.960 -5.311 2.530 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.456 -7.671 3.051 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.178 -7.293 3.296 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.661 -8.187 1.847 1.00 1.00 H new ATOM 65 N ALA A 4 3.094 -3.812 -0.186 1.00 1.00 N ATOM 66 CA ALA A 4 3.988 -2.714 0.173 1.00 1.00 C ATOM 67 C ALA A 4 4.176 -1.755 -0.999 1.00 1.00 C ATOM 68 O ALA A 4 4.464 -2.182 -2.118 1.00 1.00 O ATOM 69 CB ALA A 4 5.333 -3.260 0.630 1.00 1.00 C ATOM 0 HA ALA A 4 3.534 -2.159 0.994 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.991 -2.432 0.895 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.189 -3.901 1.499 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.784 -3.838 -0.177 1.00 1.00 H new ATOM 75 N SER A 5 4.010 -0.457 -0.731 1.00 1.00 N ATOM 76 CA SER A 5 4.171 0.592 -1.802 1.00 1.00 C ATOM 77 C SER A 5 3.136 0.478 -2.824 1.00 1.00 C ATOM 78 CB SER A 5 5.607 0.551 -2.400 1.00 1.00 C ATOM 0 H SER A 5 3.769 -0.089 0.190 1.00 1.00 H new ATOM 0 HA SER A 5 4.040 1.572 -1.343 1.00 1.00 H new