USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 29 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+ -114:sc= 0.155 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.549 -0.541 0.665 1.00 12.02 N1+ ATOM 2 CA ILE A 1 3.503 -1.645 0.469 1.00 14.00 C ATOM 3 C ILE A 1 4.227 -1.392 -0.858 1.00 32.34 C ATOM 4 O ILE A 1 3.667 -0.678 -1.686 1.00 32.34 O ATOM 5 CB ILE A 1 2.778 -3.021 0.501 1.00 14.20 C ATOM 6 CG1 ILE A 1 1.672 -3.180 -0.577 1.00 4.43 C ATOM 7 CG2 ILE A 1 2.232 -3.320 1.913 1.00 40.13 C ATOM 8 CD1 ILE A 1 1.163 -4.619 -0.735 1.00 52.44 C ATOM 0 H1 ILE A 1 2.837 0.025 1.489 1.00 12.02 H new ATOM 0 H2 ILE A 1 2.537 0.062 -0.182 1.00 12.02 H new ATOM 0 H3 ILE A 1 1.598 -0.929 0.827 1.00 12.02 H new ATOM 0 HA ILE A 1 4.232 -1.680 1.278 1.00 14.00 H new ATOM 0 HB ILE A 1 3.535 -3.763 0.248 1.00 14.20 H new ATOM 0 HG12 ILE A 1 0.832 -2.534 -0.321 1.00 4.43 H new ATOM 0 HG13 ILE A 1 2.059 -2.834 -1.535 1.00 4.43 H new ATOM 0 HG21 ILE A 1 1.729 -4.287 1.911 1.00 40.13 H new ATOM 0 HG22 ILE A 1 3.057 -3.341 2.625 1.00 40.13 H new ATOM 0 HG23 ILE A 1 1.524 -2.543 2.201 1.00 40.13 H new ATOM 0 HD11 ILE A 1 0.393 -4.650 -1.506 1.00 52.44 H new ATOM 0 HD12 ILE A 1 1.990 -5.268 -1.023 1.00 52.44 H new ATOM 0 HD13 ILE A 1 0.744 -4.963 0.211 1.00 52.44 H new ATOM 20 N LEU A 2 5.429 -1.941 -1.056 1.00 54.12 N ATOM 21 CA LEU A 2 6.199 -1.801 -2.291 1.00 5.41 C ATOM 22 C LEU A 2 6.141 -3.152 -3.034 1.00 32.15 C ATOM 23 O LEU A 2 6.702 -4.125 -2.526 1.00 21.53 O ATOM 24 CB LEU A 2 7.673 -1.482 -1.930 1.00 65.44 C ATOM 25 CG LEU A 2 7.898 -0.101 -1.263 1.00 23.31 C ATOM 26 CD1 LEU A 2 7.813 -0.156 0.274 1.00 35.13 C ATOM 27 CD2 LEU A 2 9.254 0.492 -1.679 1.00 11.51 C ATOM 0 H LEU A 2 5.901 -2.505 -0.349 1.00 54.12 H new ATOM 0 HA LEU A 2 5.796 -1.002 -2.913 1.00 5.41 H new ATOM 0 HB2 LEU A 2 8.043 -2.258 -1.260 1.00 65.44 H new ATOM 0 HB3 LEU A 2 8.273 -1.532 -2.838 1.00 65.44 H new ATOM 0 HG LEU A 2 7.090 0.540 -1.615 1.00 23.31 H new ATOM 0 HD11 LEU A 2 7.979 0.840 0.683 1.00 35.13 H new ATOM 0 HD12 LEU A 2 6.826 -0.511 0.571 1.00 35.13 H new ATOM 0 HD13 LEU A 2 8.574 -0.837 0.656 1.00 35.13 H new ATOM 0 HD21 LEU A 2 9.390 1.461 -1.199 1.00 11.51 H new ATOM 0 HD22 LEU A 2 10.055 -0.181 -1.372 1.00 11.51 H new ATOM 0 HD23 LEU A 2 9.280 0.617 -2.762 1.00 11.51 H new ATOM 39 N PRO A 3 5.453 -3.265 -4.191 1.00 74.53 N ATOM 40 CA PRO A 3 5.516 -4.468 -5.032 1.00 54.13 C ATOM 41 C PRO A 3 6.795 -4.441 -5.893 1.00 11.02 C ATOM 42 O PRO A 3 7.210 -3.379 -6.349 1.00 33.11 O ATOM 43 CB PRO A 3 4.259 -4.377 -5.912 1.00 60.12 C ATOM 44 CG PRO A 3 4.002 -2.883 -6.058 1.00 33.14 C ATOM 45 CD PRO A 3 4.524 -2.277 -4.752 1.00 44.40 C ATOM 0 HA PRO A 3 5.548 -5.393 -4.456 1.00 54.13 H new ATOM 0 HB2 PRO A 3 4.418 -4.849 -6.882 1.00 60.12 H new ATOM 0 HB3 PRO A 3 3.412 -4.882 -5.447 1.00 60.12 H new ATOM 0 HG2 PRO A 3 4.524 -2.473 -6.923 1.00 33.14 H new ATOM 0 HG3 PRO A 3 2.941 -2.674 -6.197 1.00 33.14 H new ATOM 0 HD2 PRO A 3 5.028 -1.328 -4.936 1.00 44.40 H new ATOM 0 HD3 PRO A 3 3.706 -2.075 -4.061 1.00 44.40 H new