USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=0 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+ 180:sc= -0.442 (180deg=-0.442) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.300 -4.536 -0.436 1.00 1.00 N ATOM 29 CA ILE A 1 -5.649 -4.756 0.997 1.00 1.00 C ATOM 30 C ILE A 1 -4.417 -5.141 1.811 1.00 1.00 C ATOM 31 O ILE A 1 -4.360 -4.910 3.020 1.00 1.00 O ATOM 32 CB ILE A 1 -6.722 -5.854 1.152 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.361 -7.085 0.311 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.087 -5.312 0.750 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.212 -8.301 0.616 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.156 -4.276 -0.966 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.601 -3.770 -0.509 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.899 -5.409 -0.834 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.048 -3.814 1.374 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.761 -6.158 2.198 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.464 -6.836 -0.745 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.313 -7.334 0.479 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.837 -6.095 0.863 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.345 -4.467 1.388 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.057 -4.986 -0.290 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.899 -9.132 -0.017 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.090 -8.577 1.664 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.259 -8.070 0.421 1.00 1.00 H new ATOM 47 N ALA A 2 -3.432 -5.733 1.139 1.00 1.00 N ATOM 48 CA ALA A 2 -2.181 -6.115 1.786 1.00 1.00 C ATOM 49 C ALA A 2 -1.046 -6.214 0.772 1.00 1.00 C ATOM 50 O ALA A 2 -1.047 -7.099 -0.084 1.00 1.00 O ATOM 51 CB ALA A 2 -2.346 -7.435 2.525 1.00 1.00 C ATOM 0 H ALA A 2 -3.477 -5.958 0.145 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.925 -5.339 2.507 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.404 -7.705 3.002 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.121 -7.332 3.285 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.632 -8.214 1.818 1.00 1.00 H new ATOM 65 N ALA A 4 3.082 -3.809 -0.257 1.00 1.00 N ATOM 66 CA ALA A 4 3.986 -2.724 0.117 1.00 1.00 C ATOM 67 C ALA A 4 4.183 -1.750 -1.042 1.00 1.00 C ATOM 68 O ALA A 4 4.458 -2.163 -2.168 1.00 1.00 O ATOM 69 CB ALA A 4 5.325 -3.288 0.571 1.00 1.00 C ATOM 0 HA ALA A 4 3.536 -2.176 0.944 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.990 -2.469 0.847 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.173 -3.938 1.433 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.773 -3.861 -0.241 1.00 1.00 H new ATOM 75 N SER A 5 4.039 -0.452 -0.753 1.00 1.00 N ATOM 76 CA SER A 5 4.215 0.610 -1.807 1.00 1.00 C ATOM 77 C SER A 5 3.201 0.508 -2.851 1.00 1.00 C ATOM 78 CB SER A 5 5.662 0.577 -2.378 1.00 1.00 C ATOM 0 H SER A 5 3.806 -0.095 0.174 1.00 1.00 H new ATOM 0 HA SER A 5 4.071 1.584 -1.339 1.00 1.00 H new