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+ -139:sc= -0.127 (180deg=-0.532) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 151:sc= -0.96 (180deg=-3.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.671 3.630 2.804 1.00 0.00 N ATOM 2 CA TYR A 1 0.170 3.148 1.489 1.00 0.00 C ATOM 3 C TYR A 1 1.233 3.296 0.406 1.00 0.00 C ATOM 4 O TYR A 1 2.326 3.802 0.660 1.00 0.00 O ATOM 5 CB TYR A 1 -1.076 3.957 1.119 1.00 0.00 C ATOM 6 CG TYR A 1 -1.903 3.336 0.015 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.641 2.181 0.234 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.939 3.908 -1.251 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.393 1.612 -0.776 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.687 3.346 -2.267 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.413 2.199 -2.024 1.00 0.00 C ATOM 12 OH TYR A 1 -4.159 1.636 -3.034 1.00 0.00 O ATOM 0 H1 TYR A 1 0.356 2.982 3.554 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.710 3.663 2.789 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.297 4.583 2.990 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.076 2.089 1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.699 4.072 2.006 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.770 4.957 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.627 1.719 1.210 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.373 4.807 -1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.962 0.713 -0.589 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.703 3.802 -3.246 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.065 2.173 -3.848 1.00 0.00 H new ATOM 24 N GLY A 2 0.903 2.852 -0.801 1.00 0.00 N ATOM 25 CA GLY A 2 1.831 2.944 -1.907 1.00 0.00 C ATOM 26 C GLY A 2 1.576 1.894 -2.972 1.00 0.00 C ATOM 27 O GLY A 2 1.953 2.072 -4.130 1.00 0.00 O ATOM 0 H GLY A 2 0.004 2.428 -1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.759 3.935 -2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.849 2.836 -1.532 1.00 0.00 H new ATOM 31 N GLY A 3 0.931 0.799 -2.581 1.00 0.00 N ATOM 32 CA GLY A 3 0.635 -0.263 -3.524 1.00 0.00 C ATOM 33 C GLY A 3 1.048 -1.634 -3.020 1.00 0.00 C ATOM 34 O GLY A 3 0.822 -2.640 -3.692 1.00 0.00 O ATOM 0 H GLY A 3 0.608 0.629 -1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.434 -0.266 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.145 -0.059 -4.465 1.00 0.00 H new ATOM 38 N PHE A 4 1.649 -1.679 -1.835 1.00 0.00 N ATOM 39 CA PHE A 4 2.082 -2.944 -1.251 1.00 0.00 C ATOM 40 C PHE A 4 0.879 -3.779 -0.834 1.00 0.00 C ATOM 41 O PHE A 4 0.885 -5.004 -0.957 1.00 0.00 O ATOM 42 CB PHE A 4 2.987 -2.702 -0.040 1.00 0.00 C ATOM 43 CG PHE A 4 2.544 -1.565 0.837 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.571 -1.757 1.806 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.103 -0.305 0.694 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.164 -0.711 2.614 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.699 0.744 1.498 1.00 0.00 C ATOM 48 CZ PHE A 4 1.728 0.540 2.459 1.00 0.00 C ATOM 0 H PHE A 4 1.847 -0.858 -1.263 1.00 0.00 H new ATOM 0 HA PHE A 4 2.647 -3.487 -2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.029 -3.613 0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.000 -2.504 -0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.126 -2.733 1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.864 -0.141 -0.055 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.406 -0.872 3.366 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.142 1.721 1.375 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.410 1.358 3.089 1.00 0.00 H new ATOM 58 N MET A 5 -0.150 -3.102 -0.343 1.00 0.00 N ATOM 59 CA MET A 5 -1.370 -3.770 0.094 1.00 0.00 C ATOM 60 C MET A 5 -2.118 -4.368 -1.092 1.00 0.00 C ATOM 61 O MET A 5 -1.704 -4.114 -2.242 1.00 0.00 O ATOM 62 CB MET A 5 -2.273 -2.785 0.839 1.00 0.00 C ATOM 63 CG MET A 5 -1.548 -1.977 1.902 1.00 0.00 C ATOM 64 SD MET A 5 -2.671 -1.254 3.113 1.00 0.00 S ATOM 65 CE MET A 5 -1.859 0.310 3.437 1.00 0.00 C ATOM 66 OXT MET A 5 -3.113 -5.088 -0.861 1.00 0.00 O ATOM 0 H MET A 5 -0.165 -2.088 -0.237 1.00 0.00 H new ATOM 0 HA MET A 5 -1.091 -4.580 0.768 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.722 -2.101 0.119 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.089 -3.336 1.307 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.832 -2.619 2.415 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.977 -1.182 1.422 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.603 1.055 3.718 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.144 0.187 4.250 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.335 0.641 2.540 1.00 0.00 H new TER 76 MET A 5