USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot -119:sc= 1.66 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.121 5.068 -1.359 1.00 0.00 N ATOM 2 CA TYR A 1 1.884 4.287 -1.089 1.00 0.00 C ATOM 3 C TYR A 1 1.194 3.881 -2.386 1.00 0.00 C ATOM 4 O TYR A 1 1.545 4.358 -3.466 1.00 0.00 O ATOM 5 CB TYR A 1 0.943 5.139 -0.236 1.00 0.00 C ATOM 6 CG TYR A 1 0.144 4.337 0.766 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.649 4.069 2.032 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.115 3.846 0.445 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.077 3.332 2.949 1.00 0.00 C ATOM 10 CE2 TYR A 1 -1.848 3.110 1.355 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.324 2.856 2.605 1.00 0.00 C ATOM 12 OH TYR A 1 -2.051 2.123 3.515 1.00 0.00 O ATOM 0 H1 TYR A 1 3.569 5.331 -0.458 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.781 4.491 -1.919 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.879 5.929 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 1 2.149 3.373 -0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.527 5.890 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.256 5.674 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.625 4.443 2.304 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.528 4.043 -0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.330 3.130 3.929 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.826 2.736 1.089 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.216 1.226 3.155 1.00 0.00 H new ATOM 24 N GLY A 2 0.209 2.999 -2.270 1.00 0.00 N ATOM 25 CA GLY A 2 -0.521 2.539 -3.437 1.00 0.00 C ATOM 26 C GLY A 2 -0.071 1.168 -3.907 1.00 0.00 C ATOM 27 O GLY A 2 -0.572 0.656 -4.909 1.00 0.00 O ATOM 0 H GLY A 2 -0.098 2.593 -1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.586 2.508 -3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.392 3.257 -4.247 1.00 0.00 H new ATOM 31 N GLY A 3 0.873 0.569 -3.186 1.00 0.00 N ATOM 32 CA GLY A 3 1.364 -0.745 -3.556 1.00 0.00 C ATOM 33 C GLY A 3 2.007 -1.476 -2.394 1.00 0.00 C ATOM 34 O GLY A 3 2.852 -2.350 -2.591 1.00 0.00 O ATOM 0 H GLY A 3 1.305 0.970 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.538 -1.342 -3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.090 -0.644 -4.363 1.00 0.00 H new ATOM 38 N PHE A 4 1.600 -1.122 -1.180 1.00 0.00 N ATOM 39 CA PHE A 4 2.135 -1.753 0.020 1.00 0.00 C ATOM 40 C PHE A 4 1.547 -3.148 0.193 1.00 0.00 C ATOM 41 O PHE A 4 2.254 -4.100 0.522 1.00 0.00 O ATOM 42 CB PHE A 4 1.821 -0.900 1.251 1.00 0.00 C ATOM 43 CG PHE A 4 0.357 -0.830 1.582 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.476 0.055 0.916 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.186 -1.649 2.558 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.823 0.120 1.217 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.533 -1.588 2.865 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.352 -0.702 2.192 1.00 0.00 C ATOM 0 H PHE A 4 0.901 -0.401 -1.001 1.00 0.00 H new ATOM 0 HA PHE A 4 3.216 -1.837 -0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.359 -1.304 2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.196 0.110 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.068 0.701 0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.450 -2.344 3.086 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.462 0.813 0.690 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.944 -2.231 3.629 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.405 -0.652 2.428 1.00 0.00 H new ATOM 58 N MET A 5 0.244 -3.252 -0.033 1.00 0.00 N ATOM 59 CA MET A 5 -0.460 -4.522 0.092 1.00 0.00 C ATOM 60 C MET A 5 -0.422 -5.297 -1.220 1.00 0.00 C ATOM 61 O MET A 5 -0.454 -6.546 -1.171 1.00 0.00 O ATOM 62 CB MET A 5 -1.911 -4.283 0.516 1.00 0.00 C ATOM 63 CG MET A 5 -2.607 -3.195 -0.285 1.00 0.00 C ATOM 64 SD MET A 5 -4.347 -3.559 -0.586 1.00 0.00 S ATOM 65 CE MET A 5 -4.858 -2.078 -1.455 1.00 0.00 C ATOM 66 OXT MET A 5 -0.361 -4.650 -2.288 1.00 0.00 O ATOM 0 H MET A 5 -0.349 -2.468 -0.305 1.00 0.00 H new ATOM 0 HA MET A 5 0.043 -5.115 0.856 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.469 -5.213 0.411 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.933 -4.015 1.572 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.525 -2.248 0.248 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.096 -3.069 -1.239 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.915 -2.152 -1.710 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.699 -1.209 -0.817 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.271 -1.971 -2.367 1.00 0.00 H new TER 76 MET A 5