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= 0.0901 (180deg=-0.0293) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 160:sc= -0.118 (180deg=-0.982) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.148 3.932 2.518 1.00 0.00 N ATOM 2 CA TYR A 1 0.507 3.501 1.246 1.00 0.00 C ATOM 3 C TYR A 1 1.511 3.494 0.098 1.00 0.00 C ATOM 4 O TYR A 1 2.665 3.890 0.265 1.00 0.00 O ATOM 5 CB TYR A 1 -0.643 4.460 0.930 1.00 0.00 C ATOM 6 CG TYR A 1 -1.657 3.896 -0.038 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.562 2.921 0.360 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.705 4.338 -1.355 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.487 2.402 -0.527 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.625 3.825 -2.246 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.514 2.857 -1.828 1.00 0.00 C ATOM 12 OH TYR A 1 -4.433 2.343 -2.714 1.00 0.00 O ATOM 0 H1 TYR A 1 0.977 3.216 3.253 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.172 4.040 2.372 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.744 4.842 2.820 1.00 0.00 H new ATOM 0 HA TYR A 1 0.131 2.485 1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.149 4.725 1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.233 5.381 0.516 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.543 2.562 1.379 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.010 5.096 -1.686 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.185 1.644 -0.202 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.649 4.180 -3.266 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.319 2.771 -3.588 1.00 0.00 H new ATOM 24 N GLY A 2 1.061 3.044 -1.068 1.00 0.00 N ATOM 25 CA GLY A 2 1.921 2.995 -2.231 1.00 0.00 C ATOM 26 C GLY A 2 1.570 1.858 -3.171 1.00 0.00 C ATOM 27 O GLY A 2 1.924 1.889 -4.350 1.00 0.00 O ATOM 0 H GLY A 2 0.110 2.711 -1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.852 3.940 -2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.956 2.887 -1.908 1.00 0.00 H new ATOM 31 N GLY A 3 0.870 0.851 -2.653 1.00 0.00 N ATOM 32 CA GLY A 3 0.482 -0.282 -3.474 1.00 0.00 C ATOM 33 C GLY A 3 1.121 -1.579 -3.018 1.00 0.00 C ATOM 34 O GLY A 3 1.323 -2.493 -3.817 1.00 0.00 O ATOM 0 H GLY A 3 0.565 0.800 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.603 -0.388 -3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.761 -0.088 -4.510 1.00 0.00 H new ATOM 38 N PHE A 4 1.437 -1.662 -1.730 1.00 0.00 N ATOM 39 CA PHE A 4 2.054 -2.861 -1.172 1.00 0.00 C ATOM 40 C PHE A 4 0.995 -3.890 -0.794 1.00 0.00 C ATOM 41 O PHE A 4 1.194 -5.094 -0.962 1.00 0.00 O ATOM 42 CB PHE A 4 2.902 -2.514 0.055 1.00 0.00 C ATOM 43 CG PHE A 4 2.292 -1.471 0.947 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.288 -1.804 1.841 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.724 -0.155 0.890 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.727 -0.845 2.664 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.167 0.807 1.710 1.00 0.00 C ATOM 48 CZ PHE A 4 1.167 0.463 2.598 1.00 0.00 C ATOM 0 H PHE A 4 1.277 -0.915 -1.054 1.00 0.00 H new ATOM 0 HA PHE A 4 2.701 -3.289 -1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.069 -3.421 0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.879 -2.165 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.939 -2.825 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.505 0.121 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.054 -1.118 3.358 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.514 1.828 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.730 1.214 3.239 1.00 0.00 H new ATOM 58 N MET A 5 -0.131 -3.408 -0.283 1.00 0.00 N ATOM 59 CA MET A 5 -1.226 -4.284 0.120 1.00 0.00 C ATOM 60 C MET A 5 -1.861 -4.954 -1.096 1.00 0.00 C ATOM 61 O MET A 5 -2.356 -6.091 -0.952 1.00 0.00 O ATOM 62 CB MET A 5 -2.286 -3.493 0.888 1.00 0.00 C ATOM 63 CG MET A 5 -1.726 -2.702 2.059 1.00 0.00 C ATOM 64 SD MET A 5 -2.952 -2.406 3.346 1.00 0.00 S ATOM 65 CE MET A 5 -2.652 -0.677 3.709 1.00 0.00 C ATOM 66 OXT MET A 5 -1.858 -4.335 -2.180 1.00 0.00 O ATOM 0 H MET A 5 -0.311 -2.415 -0.137 1.00 0.00 H new ATOM 0 HA MET A 5 -0.817 -5.058 0.770 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.783 -2.807 0.202 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.046 -4.182 1.256 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.880 -3.241 2.485 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.346 -1.746 1.698 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.526 -0.252 4.203 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.786 -0.588 4.365 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.461 -0.138 2.781 1.00 0.00 H new TER 76 MET A 5