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+ -179:sc= -0.479 (180deg=-0.511) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.264 -4.541 -0.486 1.00 1.00 N ATOM 29 CA ILE A 1 -5.637 -4.769 0.940 1.00 1.00 C ATOM 30 C ILE A 1 -4.419 -5.165 1.768 1.00 1.00 C ATOM 31 O ILE A 1 -4.383 -4.953 2.980 1.00 1.00 O ATOM 32 CB ILE A 1 -6.720 -5.861 1.071 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.387 -7.054 0.165 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.089 -5.289 0.730 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.233 -8.281 0.435 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.107 -4.256 -1.024 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.548 -3.789 -0.542 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.877 -5.418 -0.888 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.038 -3.829 1.319 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.742 -6.212 2.103 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.517 -6.756 -0.875 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.336 -7.313 0.293 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.844 -6.070 0.826 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.322 -4.472 1.413 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.082 -4.915 -0.294 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.940 -9.082 -0.244 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.085 -8.606 1.465 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.284 -8.040 0.278 1.00 1.00 H new ATOM 47 N ALA A 2 -3.422 -5.742 1.101 1.00 1.00 N ATOM 48 CA ALA A 2 -2.186 -6.150 1.763 1.00 1.00 C ATOM 49 C ALA A 2 -1.035 -6.237 0.764 1.00 1.00 C ATOM 50 O ALA A 2 -1.018 -7.117 -0.096 1.00 1.00 O ATOM 51 CB ALA A 2 -2.382 -7.485 2.465 1.00 1.00 C ATOM 0 H ALA A 2 -3.447 -5.938 0.100 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.931 -5.395 2.507 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.453 -7.778 2.955 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.172 -7.392 3.211 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.662 -8.243 1.733 1.00 1.00 H new ATOM 65 N ALA A 4 3.099 -3.812 -0.206 1.00 1.00 N ATOM 66 CA ALA A 4 3.984 -2.710 0.164 1.00 1.00 C ATOM 67 C ALA A 4 4.173 -1.748 -1.005 1.00 1.00 C ATOM 68 O ALA A 4 4.454 -2.172 -2.126 1.00 1.00 O ATOM 69 CB ALA A 4 5.331 -3.247 0.630 1.00 1.00 C ATOM 0 HA ALA A 4 3.521 -2.162 0.985 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.980 -2.415 0.902 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.185 -3.892 1.496 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.793 -3.819 -0.175 1.00 1.00 H new ATOM 75 N SER A 5 4.015 -0.451 -0.732 1.00 1.00 N ATOM 76 CA SER A 5 4.179 0.599 -1.801 1.00 1.00 C ATOM 77 C SER A 5 3.148 0.489 -2.828 1.00 1.00 C ATOM 78 CB SER A 5 5.618 0.559 -2.389 1.00 1.00 C ATOM 0 H SER A 5 3.779 -0.085 0.190 1.00 1.00 H new ATOM 0 HA SER A 5 4.044 1.579 -1.343 1.00 1.00 H new