USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -122:sc= 0.0821 (180deg=-0.0812) 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 1.495 4.184 2.298 1.00 0.00 N ATOM 2 CA TYR A 1 0.730 3.703 1.117 1.00 0.00 C ATOM 3 C TYR A 1 1.607 3.668 -0.129 1.00 0.00 C ATOM 4 O TYR A 1 2.767 4.079 -0.099 1.00 0.00 O ATOM 5 CB TYR A 1 -0.461 4.637 0.895 1.00 0.00 C ATOM 6 CG TYR A 1 -1.565 4.028 0.060 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.397 3.046 0.580 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.769 4.436 -1.253 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.404 2.488 -0.185 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.772 3.883 -2.023 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.588 2.909 -1.485 1.00 0.00 C ATOM 12 OH TYR A 1 -4.587 2.355 -2.250 1.00 0.00 O ATOM 0 H1 TYR A 1 1.469 3.462 3.046 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.482 4.363 2.023 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.070 5.064 2.652 1.00 0.00 H new ATOM 0 HA TYR A 1 0.383 2.687 1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.868 4.928 1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.111 5.548 0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.255 2.713 1.598 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.132 5.198 -1.678 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.044 1.725 0.234 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.917 4.211 -3.042 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.582 2.763 -3.141 1.00 0.00 H new ATOM 24 N GLY A 2 1.042 3.177 -1.227 1.00 0.00 N ATOM 25 CA GLY A 2 1.776 3.099 -2.471 1.00 0.00 C ATOM 26 C GLY A 2 1.374 1.902 -3.312 1.00 0.00 C ATOM 27 O GLY A 2 1.559 1.902 -4.529 1.00 0.00 O ATOM 0 H GLY A 2 0.084 2.831 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.612 4.012 -3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.843 3.045 -2.256 1.00 0.00 H new ATOM 31 N GLY A 3 0.818 0.882 -2.665 1.00 0.00 N ATOM 32 CA GLY A 3 0.395 -0.308 -3.380 1.00 0.00 C ATOM 33 C GLY A 3 1.170 -1.542 -2.967 1.00 0.00 C ATOM 34 O GLY A 3 1.512 -2.377 -3.804 1.00 0.00 O ATOM 0 H GLY A 3 0.653 0.859 -1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.668 -0.475 -3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.519 -0.147 -4.451 1.00 0.00 H new ATOM 38 N PHE A 4 1.445 -1.658 -1.673 1.00 0.00 N ATOM 39 CA PHE A 4 2.182 -2.803 -1.150 1.00 0.00 C ATOM 40 C PHE A 4 1.231 -3.924 -0.754 1.00 0.00 C ATOM 41 O PHE A 4 1.513 -5.102 -0.977 1.00 0.00 O ATOM 42 CB PHE A 4 3.026 -2.389 0.057 1.00 0.00 C ATOM 43 CG PHE A 4 2.302 -1.500 1.027 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.399 -2.030 1.934 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.524 -0.133 1.029 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.732 -1.213 2.827 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.860 0.690 1.917 1.00 0.00 C ATOM 48 CZ PHE A 4 0.963 0.150 2.818 1.00 0.00 C ATOM 0 H PHE A 4 1.169 -0.975 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 4 2.842 -3.167 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.360 -3.285 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.920 -1.874 -0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.214 -3.094 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.225 0.295 0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.032 -1.638 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.042 1.755 1.907 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.443 0.791 3.514 1.00 0.00 H new ATOM 58 N MET A 5 0.102 -3.550 -0.165 1.00 0.00 N ATOM 59 CA MET A 5 -0.896 -4.523 0.266 1.00 0.00 C ATOM 60 C MET A 5 -1.756 -4.977 -0.909 1.00 0.00 C ATOM 61 O MET A 5 -2.240 -4.104 -1.660 1.00 0.00 O ATOM 62 CB MET A 5 -1.782 -3.925 1.361 1.00 0.00 C ATOM 63 CG MET A 5 -2.413 -2.597 0.976 1.00 0.00 C ATOM 64 SD MET A 5 -3.753 -2.120 2.084 1.00 0.00 S ATOM 65 CE MET A 5 -2.828 -1.476 3.475 1.00 0.00 C ATOM 66 OXT MET A 5 -1.937 -6.202 -1.070 1.00 0.00 O ATOM 0 H MET A 5 -0.146 -2.579 0.026 1.00 0.00 H new ATOM 0 HA MET A 5 -0.372 -5.391 0.666 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.572 -4.635 1.606 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.186 -3.787 2.263 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.648 -1.820 0.981 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.795 -2.662 -0.043 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.520 -1.139 4.247 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.186 -2.259 3.879 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.214 -0.637 3.147 1.00 0.00 H new TER 76 MET A 5