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+ -137:sc= 0.0256 (180deg=0) USER MOD Single : A 1 TYR OH : rot -84:sc= 0.0504 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.142 4.553 -0.479 1.00 0.00 N ATOM 2 CA TYR A 1 1.788 3.943 -0.533 1.00 0.00 C ATOM 3 C TYR A 1 1.400 3.588 -1.963 1.00 0.00 C ATOM 4 O TYR A 1 2.084 3.964 -2.916 1.00 0.00 O ATOM 5 CB TYR A 1 0.782 4.934 0.056 1.00 0.00 C ATOM 6 CG TYR A 1 -0.356 4.274 0.801 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.212 3.888 2.128 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.574 4.036 0.176 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.251 3.284 2.812 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.617 3.433 0.853 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.450 3.057 2.169 1.00 0.00 C ATOM 12 OH TYR A 1 -3.486 2.457 2.847 1.00 0.00 O ATOM 0 H1 TYR A 1 3.671 4.154 0.323 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.649 4.351 -1.364 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.055 5.582 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 1 1.789 3.019 0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.305 5.609 0.733 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.372 5.544 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.726 4.062 2.633 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.708 4.327 -0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.124 2.992 3.844 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.558 3.257 0.354 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.378 1.484 2.814 1.00 0.00 H new ATOM 24 N GLY A 2 0.299 2.860 -2.106 1.00 0.00 N ATOM 25 CA GLY A 2 -0.164 2.464 -3.421 1.00 0.00 C ATOM 26 C GLY A 2 0.603 1.278 -3.974 1.00 0.00 C ATOM 27 O GLY A 2 1.284 1.390 -4.993 1.00 0.00 O ATOM 0 H GLY A 2 -0.282 2.537 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.224 2.215 -3.370 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.067 3.307 -4.106 1.00 0.00 H new ATOM 31 N GLY A 3 0.489 0.138 -3.300 1.00 0.00 N ATOM 32 CA GLY A 3 1.179 -1.060 -3.745 1.00 0.00 C ATOM 33 C GLY A 3 1.869 -1.804 -2.616 1.00 0.00 C ATOM 34 O GLY A 3 2.509 -2.831 -2.843 1.00 0.00 O ATOM 0 H GLY A 3 -0.069 0.022 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.464 -1.726 -4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.919 -0.788 -4.498 1.00 0.00 H new ATOM 38 N PHE A 4 1.734 -1.295 -1.397 1.00 0.00 N ATOM 39 CA PHE A 4 2.341 -1.926 -0.234 1.00 0.00 C ATOM 40 C PHE A 4 1.639 -3.239 0.077 1.00 0.00 C ATOM 41 O PHE A 4 2.270 -4.233 0.436 1.00 0.00 O ATOM 42 CB PHE A 4 2.244 -0.996 0.974 1.00 0.00 C ATOM 43 CG PHE A 4 0.836 -0.784 1.456 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.008 0.141 0.840 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.340 -1.513 2.524 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.287 0.334 1.279 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.955 -1.326 2.968 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.771 -0.401 2.345 1.00 0.00 C ATOM 0 H PHE A 4 1.209 -0.446 -1.189 1.00 0.00 H new ATOM 0 HA PHE A 4 3.390 -2.125 -0.453 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.840 -1.408 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.680 -0.031 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.380 0.718 0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.973 -2.237 3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.921 1.059 0.790 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.329 -1.902 3.801 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.784 -0.253 2.690 1.00 0.00 H new ATOM 58 N MET A 5 0.322 -3.222 -0.068 1.00 0.00 N ATOM 59 CA MET A 5 -0.499 -4.399 0.193 1.00 0.00 C ATOM 60 C MET A 5 -0.641 -5.254 -1.062 1.00 0.00 C ATOM 61 O MET A 5 -1.489 -4.917 -1.913 1.00 0.00 O ATOM 62 CB MET A 5 -1.882 -3.981 0.699 1.00 0.00 C ATOM 63 CG MET A 5 -2.502 -2.839 -0.091 1.00 0.00 C ATOM 64 SD MET A 5 -4.234 -3.129 -0.497 1.00 0.00 S ATOM 65 CE MET A 5 -4.514 -1.844 -1.714 1.00 0.00 C ATOM 66 OXT MET A 5 0.098 -6.255 -1.182 1.00 0.00 O ATOM 0 H MET A 5 -0.205 -2.401 -0.367 1.00 0.00 H new ATOM 0 HA MET A 5 -0.003 -4.993 0.961 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.549 -4.842 0.660 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.803 -3.686 1.745 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.418 -1.917 0.485 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.938 -2.692 -1.012 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.545 -1.892 -2.063 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.329 -0.869 -1.263 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.838 -1.988 -2.557 1.00 0.00 H new TER 76 MET A 5