USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.689 -6.245 0.389 1.00 1.00 N ATOM 2 CA TYR A 1 -4.207 -4.968 -0.183 1.00 1.00 C ATOM 3 C TYR A 1 -3.300 -4.494 -1.322 1.00 1.00 C ATOM 4 O TYR A 1 -2.162 -4.903 -1.434 1.00 1.00 O ATOM 5 CB TYR A 1 -4.175 -3.973 0.977 1.00 1.00 C ATOM 6 CG TYR A 1 -5.542 -3.353 1.145 1.00 1.00 C ATOM 7 CD1 TYR A 1 -5.867 -2.180 0.455 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.482 -3.950 1.992 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.134 -1.603 0.611 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.749 -3.375 2.148 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.074 -2.201 1.457 1.00 1.00 C ATOM 12 OH TYR A 1 -9.323 -1.634 1.611 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.312 -6.558 1.161 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.665 -6.973 -0.353 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.728 -6.096 0.758 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.209 -5.077 -0.599 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.878 -4.478 1.896 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.433 -3.198 0.785 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -5.141 -1.719 -0.198 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -6.230 -4.855 2.526 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -7.385 -0.697 0.079 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -8.475 -3.836 2.801 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.854 -2.175 2.232 1.00 1.00 H new ATOM 22 N GLY A 2 -3.797 -3.634 -2.169 1.00 1.00 N ATOM 23 CA GLY A 2 -2.964 -3.136 -3.299 1.00 1.00 C ATOM 24 C GLY A 2 -2.978 -1.606 -3.311 1.00 1.00 C ATOM 25 O GLY A 2 -3.002 -0.985 -4.355 1.00 1.00 O ATOM 0 H GLY A 2 -4.743 -3.255 -2.127 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.941 -3.500 -3.198 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.347 -3.521 -4.244 1.00 1.00 H new ATOM 29 N GLY A 3 -2.964 -0.993 -2.159 1.00 1.00 N ATOM 30 CA GLY A 3 -2.976 0.496 -2.109 1.00 1.00 C ATOM 31 C GLY A 3 -1.646 1.000 -1.546 1.00 1.00 C ATOM 32 O GLY A 3 -1.114 1.999 -1.985 1.00 1.00 O ATOM 0 H GLY A 3 -2.945 -1.458 -1.252 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.137 0.902 -3.107 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.801 0.843 -1.487 1.00 1.00 H new ATOM 36 N PHE A 4 -1.105 0.313 -0.577 1.00 1.00 N ATOM 37 CA PHE A 4 0.189 0.748 0.014 1.00 1.00 C ATOM 38 C PHE A 4 1.268 -0.306 -0.248 1.00 1.00 C ATOM 39 O PHE A 4 2.433 0.007 -0.399 1.00 1.00 O ATOM 40 CB PHE A 4 -0.084 0.877 1.512 1.00 1.00 C ATOM 41 CG PHE A 4 -0.799 -0.360 1.999 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.063 -1.467 2.440 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.198 -0.402 2.005 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.727 -2.614 2.887 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.862 -1.551 2.454 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.127 -2.657 2.894 1.00 1.00 C ATOM 0 H PHE A 4 -1.505 -0.532 -0.170 1.00 1.00 H new ATOM 0 HA PHE A 4 0.548 1.683 -0.416 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.853 1.006 2.054 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.690 1.762 1.708 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.017 -1.435 2.435 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.765 0.451 1.664 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.160 -3.468 3.227 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.942 -1.583 2.460 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.639 -3.543 3.239 1.00 1.00 H new ATOM 56 N MET A 5 0.888 -1.553 -0.304 1.00 1.00 N ATOM 57 CA MET A 5 1.889 -2.629 -0.557 1.00 1.00 C ATOM 58 C MET A 5 2.816 -2.229 -1.709 1.00 1.00 C ATOM 59 O MET A 5 2.429 -1.368 -2.482 1.00 1.00 O ATOM 60 CB MET A 5 1.062 -3.858 -0.936 1.00 1.00 C ATOM 61 CG MET A 5 0.403 -4.436 0.318 1.00 1.00 C ATOM 62 SD MET A 5 1.642 -5.318 1.299 1.00 1.00 S ATOM 63 CE MET A 5 0.490 -6.300 2.290 1.00 1.00 C ATOM 64 OXT MET A 5 3.895 -2.791 -1.797 1.00 1.00 O ATOM 0 H MET A 5 -0.073 -1.874 -0.185 1.00 1.00 H new ATOM 0 HA MET A 5 2.523 -2.816 0.310 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.301 -3.586 -1.667 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.699 -4.608 -1.404 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.042 -3.636 0.909 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.404 -5.113 0.038 1.00 1.00 H new ATOM 0 HE1 MET A 5 1.050 -6.932 2.979 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.162 -5.635 2.856 1.00 1.00 H new ATOM 0 HE3 MET A 5 -0.113 -6.926 1.633 1.00 1.00 H new TER 74 MET A 5