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+ -168:sc= -0.288 (180deg=-0.596) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.790 0.202 5.295 1.00 33.22 N1+ ATOM 2 CA ILE A 1 5.079 0.455 3.875 1.00 40.24 C ATOM 3 C ILE A 1 5.836 -0.783 3.379 1.00 50.31 C ATOM 4 O ILE A 1 6.553 -1.370 4.187 1.00 50.53 O ATOM 5 CB ILE A 1 5.910 1.764 3.702 1.00 22.34 C ATOM 6 CG1 ILE A 1 5.266 2.988 4.404 1.00 44.31 C ATOM 7 CG2 ILE A 1 6.168 2.103 2.216 1.00 30.14 C ATOM 8 CD1 ILE A 1 5.736 3.226 5.851 1.00 52.35 C ATOM 0 H1 ILE A 1 4.106 0.905 5.641 1.00 33.22 H new ATOM 0 H2 ILE A 1 4.390 -0.752 5.403 1.00 33.22 H new ATOM 0 H3 ILE A 1 5.669 0.274 5.846 1.00 33.22 H new ATOM 0 HA ILE A 1 4.170 0.609 3.293 1.00 40.24 H new ATOM 0 HB ILE A 1 6.864 1.557 4.188 1.00 22.34 H new ATOM 0 HG12 ILE A 1 5.481 3.880 3.816 1.00 44.31 H new ATOM 0 HG13 ILE A 1 4.184 2.860 4.405 1.00 44.31 H new ATOM 0 HG21 ILE A 1 6.750 3.022 2.148 1.00 30.14 H new ATOM 0 HG22 ILE A 1 6.720 1.288 1.748 1.00 30.14 H new ATOM 0 HG23 ILE A 1 5.216 2.238 1.703 1.00 30.14 H new ATOM 0 HD11 ILE A 1 5.231 4.102 6.258 1.00 52.35 H new ATOM 0 HD12 ILE A 1 5.496 2.354 6.460 1.00 52.35 H new ATOM 0 HD13 ILE A 1 6.813 3.390 5.861 1.00 52.35 H new ATOM 20 N LEU A 2 5.684 -1.185 2.112 1.00 51.11 N ATOM 21 CA LEU A 2 6.375 -2.331 1.518 1.00 23.23 C ATOM 22 C LEU A 2 6.669 -2.004 0.042 1.00 12.33 C ATOM 23 O LEU A 2 5.743 -2.091 -0.764 1.00 52.22 O ATOM 24 CB LEU A 2 5.541 -3.615 1.751 1.00 61.32 C ATOM 25 CG LEU A 2 6.108 -4.916 1.138 1.00 71.42 C ATOM 26 CD1 LEU A 2 7.509 -5.262 1.670 1.00 30.15 C ATOM 27 CD2 LEU A 2 5.143 -6.086 1.381 1.00 53.11 C ATOM 0 H LEU A 2 5.062 -0.710 1.457 1.00 51.11 H new ATOM 0 HA LEU A 2 7.338 -2.526 1.990 1.00 23.23 H new ATOM 0 HB2 LEU A 2 5.431 -3.762 2.825 1.00 61.32 H new ATOM 0 HB3 LEU A 2 4.542 -3.453 1.347 1.00 61.32 H new ATOM 0 HG LEU A 2 6.208 -4.743 0.066 1.00 71.42 H new ATOM 0 HD11 LEU A 2 7.857 -6.185 1.205 1.00 30.15 H new ATOM 0 HD12 LEU A 2 8.199 -4.453 1.431 1.00 30.15 H new ATOM 0 HD13 LEU A 2 7.465 -5.394 2.751 1.00 30.15 H new ATOM 0 HD21 LEU A 2 5.556 -6.995 0.944 1.00 53.11 H new ATOM 0 HD22 LEU A 2 5.007 -6.229 2.453 1.00 53.11 H new ATOM 0 HD23 LEU A 2 4.181 -5.866 0.919 1.00 53.11 H new ATOM 39 N PRO A 3 7.897 -1.583 -0.336 1.00 63.23 N ATOM 40 CA PRO A 3 8.232 -1.247 -1.727 1.00 21.23 C ATOM 41 C PRO A 3 8.504 -2.525 -2.548 1.00 12.02 C ATOM 42 O PRO A 3 9.660 -2.912 -2.763 1.00 40.13 O ATOM 43 CB PRO A 3 9.472 -0.343 -1.602 1.00 23.34 C ATOM 44 CG PRO A 3 10.170 -0.821 -0.336 1.00 35.13 C ATOM 45 CD PRO A 3 9.025 -1.299 0.560 1.00 1.31 C ATOM 0 HA PRO A 3 7.424 -0.744 -2.258 1.00 21.23 H new ATOM 0 HB2 PRO A 3 10.121 -0.438 -2.472 1.00 23.34 H new ATOM 0 HB3 PRO A 3 9.191 0.707 -1.527 1.00 23.34 H new ATOM 0 HG2 PRO A 3 10.874 -1.626 -0.548 1.00 35.13 H new ATOM 0 HG3 PRO A 3 10.737 -0.018 0.135 1.00 35.13 H new ATOM 0 HD2 PRO A 3 9.313 -2.190 1.118 1.00 1.31 H new ATOM 0 HD3 PRO A 3 8.759 -0.536 1.292 1.00 1.31 H new