USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 33 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+ -116:sc= 0.104 (180deg=0.0103) 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 -5.099 -5.062 0.804 1.00 1.00 N ATOM 2 CA TYR A 1 -5.319 -4.361 -0.494 1.00 1.00 C ATOM 3 C TYR A 1 -3.976 -3.990 -1.129 1.00 1.00 C ATOM 4 O TYR A 1 -2.933 -4.126 -0.521 1.00 1.00 O ATOM 5 CB TYR A 1 -6.109 -3.103 -0.136 1.00 1.00 C ATOM 6 CG TYR A 1 -6.499 -2.375 -1.400 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.334 -2.996 -2.336 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.024 -1.079 -1.636 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.695 -2.321 -3.508 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.385 -0.404 -2.808 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.220 -1.025 -3.745 1.00 1.00 C ATOM 12 OH TYR A 1 -7.576 -0.360 -4.900 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.458 -6.036 0.738 1.00 1.00 H new ATOM 0 H2 TYR A 1 -4.082 -5.082 1.020 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.604 -4.558 1.561 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.849 -4.983 -1.215 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -7.000 -3.370 0.432 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.509 -2.453 0.500 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.700 -3.996 -2.154 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.379 -0.600 -0.914 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.340 -2.800 -4.230 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.019 0.596 -2.990 1.00 1.00 H new ATOM 0 HH TYR A 1 -7.162 0.528 -4.907 1.00 1.00 H new ATOM 22 N GLY A 2 -3.995 -3.523 -2.347 1.00 1.00 N ATOM 23 CA GLY A 2 -2.720 -3.143 -3.019 1.00 1.00 C ATOM 24 C GLY A 2 -2.629 -1.619 -3.121 1.00 1.00 C ATOM 25 O GLY A 2 -2.137 -1.081 -4.093 1.00 1.00 O ATOM 0 H GLY A 2 -4.838 -3.388 -2.906 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.871 -3.531 -2.457 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.674 -3.588 -4.013 1.00 1.00 H new ATOM 29 N GLY A 3 -3.099 -0.920 -2.125 1.00 1.00 N ATOM 30 CA GLY A 3 -3.040 0.569 -2.166 1.00 1.00 C ATOM 31 C GLY A 3 -1.789 1.051 -1.431 1.00 1.00 C ATOM 32 O GLY A 3 -1.435 2.213 -1.482 1.00 1.00 O ATOM 0 H GLY A 3 -3.521 -1.315 -1.285 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.023 0.914 -3.200 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.932 0.992 -1.703 1.00 1.00 H new ATOM 36 N PHE A 4 -1.115 0.168 -0.745 1.00 1.00 N ATOM 37 CA PHE A 4 0.111 0.576 -0.007 1.00 1.00 C ATOM 38 C PHE A 4 1.303 -0.279 -0.446 1.00 1.00 C ATOM 39 O PHE A 4 2.436 0.159 -0.425 1.00 1.00 O ATOM 40 CB PHE A 4 -0.213 0.330 1.467 1.00 1.00 C ATOM 41 CG PHE A 4 -0.808 -1.048 1.628 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.185 -1.239 1.458 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.017 -2.132 1.945 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.736 -2.518 1.606 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.535 -3.411 2.094 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.911 -3.603 1.924 1.00 1.00 C ATOM 0 H PHE A 4 -1.362 -0.818 -0.665 1.00 1.00 H new ATOM 0 HA PHE A 4 0.380 1.615 -0.197 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.691 0.420 2.069 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.912 1.084 1.827 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.821 -0.401 1.213 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.079 -1.983 2.075 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.798 -2.667 1.475 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.101 -4.249 2.340 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.336 -4.589 2.038 1.00 1.00 H new ATOM 56 N MET A 5 1.056 -1.497 -0.845 1.00 1.00 N ATOM 57 CA MET A 5 2.175 -2.379 -1.285 1.00 1.00 C ATOM 58 C MET A 5 3.025 -1.668 -2.340 1.00 1.00 C ATOM 59 O MET A 5 2.456 -0.953 -3.149 1.00 1.00 O ATOM 60 CB MET A 5 1.495 -3.611 -1.883 1.00 1.00 C ATOM 61 CG MET A 5 0.724 -4.351 -0.790 1.00 1.00 C ATOM 62 SD MET A 5 1.890 -5.037 0.411 1.00 1.00 S ATOM 63 CE MET A 5 1.879 -6.738 -0.207 1.00 1.00 C ATOM 64 OXT MET A 5 4.231 -1.851 -2.322 1.00 1.00 O ATOM 0 H MET A 5 0.128 -1.919 -0.885 1.00 1.00 H new ATOM 0 HA MET A 5 2.843 -2.641 -0.464 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.817 -3.313 -2.682 1.00 1.00 H new ATOM 0 HB3 MET A 5 2.240 -4.271 -2.327 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.032 -3.670 -0.294 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.126 -5.149 -1.229 1.00 1.00 H new ATOM 0 HE1 MET A 5 2.545 -7.350 0.401 1.00 1.00 H new ATOM 0 HE2 MET A 5 0.867 -7.139 -0.152 1.00 1.00 H new ATOM 0 HE3 MET A 5 2.218 -6.751 -1.243 1.00 1.00 H new TER 74 MET A 5