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+ -119:sc= 0.0606 (180deg=0) 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 3.181 4.428 -0.244 1.00 0.00 N ATOM 2 CA TYR A 1 1.824 3.829 -0.335 1.00 0.00 C ATOM 3 C TYR A 1 1.467 3.490 -1.778 1.00 0.00 C ATOM 4 O TYR A 1 2.201 3.830 -2.707 1.00 0.00 O ATOM 5 CB TYR A 1 0.811 4.822 0.237 1.00 0.00 C ATOM 6 CG TYR A 1 -0.425 4.168 0.815 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.408 3.606 2.085 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.610 4.114 0.089 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.537 3.007 2.615 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.741 3.518 0.612 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.699 2.966 1.875 1.00 0.00 C ATOM 12 OH TYR A 1 -3.824 2.371 2.399 1.00 0.00 O ATOM 0 H1 TYR A 1 3.787 3.825 0.348 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.592 4.503 -1.196 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.115 5.375 0.180 1.00 0.00 H new ATOM 0 HA TYR A 1 1.805 2.901 0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.295 5.414 1.014 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.510 5.514 -0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.501 3.637 2.668 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.647 4.545 -0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.508 2.574 3.604 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.653 3.484 0.035 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.556 2.428 1.750 1.00 0.00 H new ATOM 24 N GLY A 2 0.336 2.817 -1.956 1.00 0.00 N ATOM 25 CA GLY A 2 -0.104 2.441 -3.285 1.00 0.00 C ATOM 26 C GLY A 2 0.718 1.308 -3.867 1.00 0.00 C ATOM 27 O GLY A 2 1.415 1.485 -4.866 1.00 0.00 O ATOM 0 H GLY A 2 -0.285 2.525 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.152 2.144 -3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.042 3.307 -3.944 1.00 0.00 H new ATOM 31 N GLY A 3 0.634 0.141 -3.239 1.00 0.00 N ATOM 32 CA GLY A 3 1.380 -1.011 -3.713 1.00 0.00 C ATOM 33 C GLY A 3 1.978 -1.836 -2.587 1.00 0.00 C ATOM 34 O GLY A 3 2.533 -2.907 -2.825 1.00 0.00 O ATOM 0 H GLY A 3 0.063 -0.029 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.721 -1.643 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.179 -0.673 -4.372 1.00 0.00 H new ATOM 38 N PHE A 4 1.856 -1.343 -1.360 1.00 0.00 N ATOM 39 CA PHE A 4 2.379 -2.048 -0.200 1.00 0.00 C ATOM 40 C PHE A 4 1.562 -3.305 0.056 1.00 0.00 C ATOM 41 O PHE A 4 2.093 -4.349 0.434 1.00 0.00 O ATOM 42 CB PHE A 4 2.330 -1.140 1.030 1.00 0.00 C ATOM 43 CG PHE A 4 0.941 -0.901 1.557 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.078 -0.031 0.909 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.499 -1.550 2.700 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.199 0.188 1.390 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.777 -1.336 3.185 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.627 -0.466 2.529 1.00 0.00 C ATOM 0 H PHE A 4 1.399 -0.457 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 4 3.414 -2.329 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.937 -1.582 1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.783 -0.181 0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.408 0.482 0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.160 -2.230 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.861 0.869 0.876 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.110 -1.848 4.076 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.625 -0.298 2.906 1.00 0.00 H new ATOM 58 N MET A 5 0.262 -3.183 -0.160 1.00 0.00 N ATOM 59 CA MET A 5 -0.661 -4.296 0.036 1.00 0.00 C ATOM 60 C MET A 5 -0.701 -5.190 -1.198 1.00 0.00 C ATOM 61 O MET A 5 0.114 -6.134 -1.270 1.00 0.00 O ATOM 62 CB MET A 5 -2.066 -3.776 0.350 1.00 0.00 C ATOM 63 CG MET A 5 -2.511 -2.633 -0.551 1.00 0.00 C ATOM 64 SD MET A 5 -4.305 -2.508 -0.682 1.00 0.00 S ATOM 65 CE MET A 5 -4.477 -0.879 -1.406 1.00 0.00 C ATOM 66 OXT MET A 5 -1.547 -4.940 -2.083 1.00 0.00 O ATOM 0 H MET A 5 -0.183 -2.320 -0.473 1.00 0.00 H new ATOM 0 HA MET A 5 -0.305 -4.886 0.881 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.777 -4.597 0.258 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.097 -3.442 1.387 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.113 -1.695 -0.164 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.087 -2.773 -1.545 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.534 -0.654 -1.550 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.035 -0.137 -0.741 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.967 -0.853 -2.369 1.00 0.00 H new TER 76 MET A 5