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+ -126:sc= 0.0734 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -101:sc= -0.18 (180deg=-2.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.370 3.826 0.058 1.00 0.00 N ATOM 2 CA TYR A 1 1.932 3.559 -0.209 1.00 0.00 C ATOM 3 C TYR A 1 1.673 3.378 -1.702 1.00 0.00 C ATOM 4 O TYR A 1 2.578 3.531 -2.523 1.00 0.00 O ATOM 5 CB TYR A 1 1.110 4.731 0.329 1.00 0.00 C ATOM 6 CG TYR A 1 -0.330 4.377 0.621 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.653 3.439 1.592 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.368 4.979 -0.081 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.969 3.111 1.858 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.686 4.657 0.179 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.982 3.722 1.149 1.00 0.00 C ATOM 12 OH TYR A 1 -4.293 3.398 1.411 1.00 0.00 O ATOM 0 H1 TYR A 1 3.726 3.143 0.756 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.910 3.732 -0.826 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.481 4.791 0.430 1.00 0.00 H new ATOM 0 HA TYR A 1 1.642 2.635 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.576 5.102 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.136 5.545 -0.396 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.137 2.958 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.140 5.710 -0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.203 2.380 2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.481 5.135 -0.374 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.882 3.919 0.826 1.00 0.00 H new ATOM 24 N GLY A 2 0.432 3.049 -2.045 1.00 0.00 N ATOM 25 CA GLY A 2 0.073 2.851 -3.436 1.00 0.00 C ATOM 26 C GLY A 2 0.681 1.590 -4.017 1.00 0.00 C ATOM 27 O GLY A 2 1.105 1.572 -5.172 1.00 0.00 O ATOM 0 H GLY A 2 -0.332 2.916 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.012 2.802 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.402 3.711 -4.019 1.00 0.00 H new ATOM 31 N GLY A 3 0.722 0.534 -3.213 1.00 0.00 N ATOM 32 CA GLY A 3 1.283 -0.726 -3.666 1.00 0.00 C ATOM 33 C GLY A 3 2.098 -1.413 -2.592 1.00 0.00 C ATOM 34 O GLY A 3 3.238 -1.815 -2.823 1.00 0.00 O ATOM 0 H GLY A 3 0.376 0.528 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.476 -1.386 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.912 -0.548 -4.538 1.00 0.00 H new ATOM 38 N PHE A 4 1.503 -1.547 -1.416 1.00 0.00 N ATOM 39 CA PHE A 4 2.159 -2.190 -0.287 1.00 0.00 C ATOM 40 C PHE A 4 1.505 -3.530 0.008 1.00 0.00 C ATOM 41 O PHE A 4 2.174 -4.507 0.341 1.00 0.00 O ATOM 42 CB PHE A 4 2.076 -1.294 0.947 1.00 0.00 C ATOM 43 CG PHE A 4 0.672 -0.933 1.344 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.045 0.010 0.625 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.070 -1.538 2.435 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.335 0.343 0.987 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.220 -1.208 2.803 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.924 -0.265 2.078 1.00 0.00 C ATOM 0 H PHE A 4 0.559 -1.216 -1.218 1.00 0.00 H new ATOM 0 HA PHE A 4 3.206 -2.354 -0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.561 -1.798 1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.636 -0.378 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.411 0.490 -0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.615 -2.276 3.004 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.883 1.079 0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.678 -1.686 3.656 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.932 -0.004 2.364 1.00 0.00 H new ATOM 58 N MET A 5 0.186 -3.558 -0.122 1.00 0.00 N ATOM 59 CA MET A 5 -0.586 -4.769 0.124 1.00 0.00 C ATOM 60 C MET A 5 -0.292 -5.827 -0.933 1.00 0.00 C ATOM 61 O MET A 5 0.186 -6.919 -0.562 1.00 0.00 O ATOM 62 CB MET A 5 -2.083 -4.449 0.141 1.00 0.00 C ATOM 63 CG MET A 5 -2.444 -3.268 1.026 1.00 0.00 C ATOM 64 SD MET A 5 -4.226 -3.046 1.194 1.00 0.00 S ATOM 65 CE MET A 5 -4.470 -1.537 0.263 1.00 0.00 C ATOM 66 OXT MET A 5 -0.543 -5.554 -2.127 1.00 0.00 O ATOM 0 H MET A 5 -0.375 -2.752 -0.398 1.00 0.00 H new ATOM 0 HA MET A 5 -0.294 -5.164 1.097 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.413 -4.243 -0.877 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.630 -5.328 0.482 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.005 -3.411 2.013 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.006 -2.360 0.611 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.565 -0.697 0.951 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.616 -1.373 -0.394 1.00 0.00 H new ATOM 0 HE3 MET A 5 -5.377 -1.621 -0.335 1.00 0.00 H new TER 76 MET A 5