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+ -146:sc= -0.373 (180deg=-0.549) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 150:sc= -1.12 (180deg=-3.72!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.726 3.550 2.782 1.00 0.00 N ATOM 2 CA TYR A 1 0.211 3.094 1.465 1.00 0.00 C ATOM 3 C TYR A 1 1.250 3.291 0.367 1.00 0.00 C ATOM 4 O TYR A 1 2.329 3.833 0.609 1.00 0.00 O ATOM 5 CB TYR A 1 -1.057 3.883 1.134 1.00 0.00 C ATOM 6 CG TYR A 1 -1.905 3.249 0.054 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.636 2.095 0.303 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.968 3.805 -1.217 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.405 1.511 -0.686 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.735 3.229 -2.210 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.452 2.082 -1.940 1.00 0.00 C ATOM 12 OH TYR A 1 -4.218 1.505 -2.927 1.00 0.00 O ATOM 0 H1 TYR A 1 0.340 2.945 3.534 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.764 3.490 2.788 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.435 4.535 2.947 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.012 2.029 1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.656 3.987 2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.777 4.888 0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.603 1.647 1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.408 4.703 -1.432 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.966 0.612 -0.478 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.773 3.674 -3.193 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.142 2.032 -3.750 1.00 0.00 H new ATOM 24 N GLY A 2 0.915 2.851 -0.840 1.00 0.00 N ATOM 25 CA GLY A 2 1.819 2.987 -1.961 1.00 0.00 C ATOM 26 C GLY A 2 1.592 1.930 -3.025 1.00 0.00 C ATOM 27 O GLY A 2 1.956 2.121 -4.185 1.00 0.00 O ATOM 0 H GLY A 2 0.027 2.400 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.696 3.975 -2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.847 2.923 -1.604 1.00 0.00 H new ATOM 31 N GLY A 3 0.985 0.814 -2.631 1.00 0.00 N ATOM 32 CA GLY A 3 0.718 -0.256 -3.574 1.00 0.00 C ATOM 33 C GLY A 3 1.108 -1.625 -3.045 1.00 0.00 C ATOM 34 O GLY A 3 0.878 -2.638 -3.705 1.00 0.00 O ATOM 0 H GLY A 3 0.674 0.632 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.343 -0.257 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.261 -0.062 -4.499 1.00 0.00 H new ATOM 38 N PHE A 4 1.694 -1.661 -1.851 1.00 0.00 N ATOM 39 CA PHE A 4 2.105 -2.923 -1.247 1.00 0.00 C ATOM 40 C PHE A 4 0.887 -3.736 -0.832 1.00 0.00 C ATOM 41 O PHE A 4 0.878 -4.963 -0.929 1.00 0.00 O ATOM 42 CB PHE A 4 2.996 -2.675 -0.029 1.00 0.00 C ATOM 43 CG PHE A 4 2.522 -1.559 0.858 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.539 -1.781 1.809 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.063 -0.289 0.744 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.104 -0.756 2.629 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.633 0.740 1.560 1.00 0.00 C ATOM 48 CZ PHE A 4 1.651 0.506 2.504 1.00 0.00 C ATOM 0 H PHE A 4 1.894 -0.835 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 4 2.672 -3.483 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.055 -3.592 0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.006 -2.450 -0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.108 -2.766 1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.831 -0.101 0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.337 -0.942 3.366 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.064 1.725 1.460 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.312 1.308 3.143 1.00 0.00 H new ATOM 58 N MET A 5 -0.140 -3.038 -0.368 1.00 0.00 N ATOM 59 CA MET A 5 -1.372 -3.683 0.067 1.00 0.00 C ATOM 60 C MET A 5 -2.108 -4.301 -1.118 1.00 0.00 C ATOM 61 O MET A 5 -1.442 -4.617 -2.126 1.00 0.00 O ATOM 62 CB MET A 5 -2.281 -2.674 0.772 1.00 0.00 C ATOM 63 CG MET A 5 -1.571 -1.852 1.836 1.00 0.00 C ATOM 64 SD MET A 5 -2.710 -1.158 3.050 1.00 0.00 S ATOM 65 CE MET A 5 -1.843 0.338 3.518 1.00 0.00 C ATOM 66 OXT MET A 5 -3.343 -4.465 -1.026 1.00 0.00 O ATOM 0 H MET A 5 -0.145 -2.022 -0.283 1.00 0.00 H new ATOM 0 HA MET A 5 -1.109 -4.476 0.767 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.707 -2.000 0.028 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.113 -3.207 1.232 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.840 -2.479 2.346 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.019 -1.043 1.357 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.565 1.103 3.804 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.184 0.128 4.360 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.252 0.695 2.675 1.00 0.00 H new TER 76 MET A 5