USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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+ -106:sc= 0.0967 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 173:sc= 0 (180deg=-0.0235) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.730 4.405 2.196 1.00 0.00 N ATOM 2 CA TYR A 1 0.910 3.823 1.101 1.00 0.00 C ATOM 3 C TYR A 1 1.678 3.807 -0.216 1.00 0.00 C ATOM 4 O TYR A 1 2.799 4.309 -0.300 1.00 0.00 O ATOM 5 CB TYR A 1 -0.365 4.653 0.952 1.00 0.00 C ATOM 6 CG TYR A 1 -1.471 3.940 0.209 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.180 2.903 0.802 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.799 4.300 -1.091 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.188 2.248 0.120 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.804 3.651 -1.779 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.496 2.625 -1.169 1.00 0.00 C ATOM 12 OH TYR A 1 -4.499 1.976 -1.853 1.00 0.00 O ATOM 0 H1 TYR A 1 2.052 3.646 2.830 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.556 4.891 1.791 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.157 5.086 2.734 1.00 0.00 H new ATOM 0 HA TYR A 1 0.663 2.791 1.352 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.725 4.930 1.943 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.126 5.579 0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.940 2.604 1.812 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.258 5.102 -1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.732 1.445 0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.047 3.945 -2.789 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.589 2.365 -2.748 1.00 0.00 H new ATOM 24 N GLY A 2 1.063 3.232 -1.243 1.00 0.00 N ATOM 25 CA GLY A 2 1.690 3.163 -2.544 1.00 0.00 C ATOM 26 C GLY A 2 1.201 1.986 -3.365 1.00 0.00 C ATOM 27 O GLY A 2 0.704 2.163 -4.477 1.00 0.00 O ATOM 0 H GLY A 2 0.135 2.811 -1.194 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.493 4.087 -3.088 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.770 3.090 -2.419 1.00 0.00 H new ATOM 31 N GLY A 3 1.338 0.783 -2.818 1.00 0.00 N ATOM 32 CA GLY A 3 0.895 -0.404 -3.527 1.00 0.00 C ATOM 33 C GLY A 3 1.501 -1.680 -2.973 1.00 0.00 C ATOM 34 O GLY A 3 1.884 -2.570 -3.731 1.00 0.00 O ATOM 0 H GLY A 3 1.746 0.608 -1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.192 -0.470 -3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.156 -0.311 -4.581 1.00 0.00 H new ATOM 38 N PHE A 4 1.586 -1.772 -1.650 1.00 0.00 N ATOM 39 CA PHE A 4 2.148 -2.952 -1.005 1.00 0.00 C ATOM 40 C PHE A 4 1.058 -3.971 -0.689 1.00 0.00 C ATOM 41 O PHE A 4 1.266 -5.178 -0.815 1.00 0.00 O ATOM 42 CB PHE A 4 2.889 -2.564 0.275 1.00 0.00 C ATOM 43 CG PHE A 4 2.186 -1.527 1.104 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.130 -1.879 1.927 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.588 -0.202 1.063 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.485 -0.926 2.695 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.949 0.754 1.827 1.00 0.00 C ATOM 48 CZ PHE A 4 0.896 0.391 2.645 1.00 0.00 C ATOM 0 H PHE A 4 1.274 -1.046 -1.006 1.00 0.00 H new ATOM 0 HA PHE A 4 2.856 -3.407 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.037 -3.458 0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.878 -2.191 0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.806 -2.908 1.970 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.411 0.087 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.339 -1.212 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.272 1.784 1.785 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.395 1.137 3.244 1.00 0.00 H new ATOM 58 N MET A 5 -0.104 -3.477 -0.280 1.00 0.00 N ATOM 59 CA MET A 5 -1.228 -4.346 0.053 1.00 0.00 C ATOM 60 C MET A 5 -1.762 -5.043 -1.194 1.00 0.00 C ATOM 61 O MET A 5 -2.581 -4.427 -1.910 1.00 0.00 O ATOM 62 CB MET A 5 -2.350 -3.540 0.714 1.00 0.00 C ATOM 63 CG MET A 5 -1.874 -2.648 1.847 1.00 0.00 C ATOM 64 SD MET A 5 -3.198 -2.216 2.992 1.00 0.00 S ATOM 65 CE MET A 5 -3.945 -0.829 2.139 1.00 0.00 C ATOM 66 OXT MET A 5 -1.355 -6.196 -1.446 1.00 0.00 O ATOM 0 H MET A 5 -0.294 -2.481 -0.171 1.00 0.00 H new ATOM 0 HA MET A 5 -0.872 -5.103 0.752 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.837 -2.924 -0.042 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.103 -4.229 1.097 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.077 -3.154 2.393 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.446 -1.736 1.431 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.855 -0.529 2.659 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.245 0.007 2.121 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.190 -1.119 1.117 1.00 0.00 H new TER 76 MET A 5