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+ -120:sc= 0.0418 (180deg=-0.292) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 171:sc= 0 (180deg=-0.0936) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.475 4.066 2.340 1.00 0.00 N ATOM 2 CA TYR A 1 0.712 3.600 1.153 1.00 0.00 C ATOM 3 C TYR A 1 1.581 3.611 -0.101 1.00 0.00 C ATOM 4 O TYR A 1 2.731 4.047 -0.069 1.00 0.00 O ATOM 5 CB TYR A 1 -0.497 4.517 0.959 1.00 0.00 C ATOM 6 CG TYR A 1 -1.601 3.905 0.126 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.424 2.913 0.646 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.814 4.315 -1.183 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.429 2.350 -0.118 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.816 3.758 -1.952 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.621 2.774 -1.415 1.00 0.00 C ATOM 12 OH TYR A 1 -4.620 2.216 -2.179 1.00 0.00 O ATOM 0 H1 TYR A 1 1.496 3.313 3.057 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.448 4.302 2.057 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.016 4.910 2.738 1.00 0.00 H new ATOM 0 HA TYR A 1 0.386 2.574 1.320 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.898 4.785 1.936 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.167 5.442 0.485 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.276 2.577 1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.185 5.083 -1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.061 1.581 0.300 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.969 4.090 -2.968 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.621 2.628 -3.068 1.00 0.00 H new ATOM 24 N GLY A 2 1.018 3.130 -1.204 1.00 0.00 N ATOM 25 CA GLY A 2 1.745 3.092 -2.456 1.00 0.00 C ATOM 26 C GLY A 2 1.356 1.908 -3.319 1.00 0.00 C ATOM 27 O GLY A 2 1.488 1.953 -4.542 1.00 0.00 O ATOM 0 H GLY A 2 0.067 2.765 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.561 4.015 -3.007 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.815 3.051 -2.250 1.00 0.00 H new ATOM 31 N GLY A 3 0.872 0.846 -2.683 1.00 0.00 N ATOM 32 CA GLY A 3 0.466 -0.338 -3.418 1.00 0.00 C ATOM 33 C GLY A 3 1.222 -1.579 -2.989 1.00 0.00 C ATOM 34 O GLY A 3 1.556 -2.428 -3.816 1.00 0.00 O ATOM 0 H GLY A 3 0.754 0.784 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.602 -0.501 -3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.624 -0.171 -4.484 1.00 0.00 H new ATOM 38 N PHE A 4 1.489 -1.688 -1.692 1.00 0.00 N ATOM 39 CA PHE A 4 2.206 -2.838 -1.155 1.00 0.00 C ATOM 40 C PHE A 4 1.233 -3.935 -0.742 1.00 0.00 C ATOM 41 O PHE A 4 1.494 -5.122 -0.942 1.00 0.00 O ATOM 42 CB PHE A 4 3.059 -2.424 0.046 1.00 0.00 C ATOM 43 CG PHE A 4 2.346 -1.522 1.014 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.421 -2.036 1.909 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.602 -0.161 1.028 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.766 -1.210 2.801 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.949 0.671 1.917 1.00 0.00 C ATOM 48 CZ PHE A 4 1.029 0.146 2.804 1.00 0.00 C ATOM 0 H PHE A 4 1.220 -0.995 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 4 2.859 -3.224 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.387 -3.320 0.573 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.956 -1.919 -0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.210 -3.095 1.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.320 0.255 0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.049 -1.624 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.158 1.731 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.516 0.795 3.499 1.00 0.00 H new ATOM 58 N MET A 5 0.109 -3.528 -0.165 1.00 0.00 N ATOM 59 CA MET A 5 -0.910 -4.471 0.280 1.00 0.00 C ATOM 60 C MET A 5 -1.798 -4.900 -0.883 1.00 0.00 C ATOM 61 O MET A 5 -1.771 -4.220 -1.930 1.00 0.00 O ATOM 62 CB MET A 5 -1.763 -3.849 1.386 1.00 0.00 C ATOM 63 CG MET A 5 -2.389 -2.519 0.996 1.00 0.00 C ATOM 64 SD MET A 5 -3.638 -1.968 2.174 1.00 0.00 S ATOM 65 CE MET A 5 -2.944 -0.403 2.697 1.00 0.00 C ATOM 66 OXT MET A 5 -2.514 -5.914 -0.738 1.00 0.00 O ATOM 0 H MET A 5 -0.120 -2.549 0.006 1.00 0.00 H new ATOM 0 HA MET A 5 -0.406 -5.353 0.674 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.554 -4.547 1.659 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.145 -3.704 2.272 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.608 -1.763 0.920 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.841 -2.610 0.009 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.674 0.134 3.303 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.045 -0.583 3.286 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.690 0.194 1.821 1.00 0.00 H new TER 76 MET A 5