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+ -115:sc= 0.0847 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 138:sc= -0.0893 (180deg=-2.99!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.429 4.365 -0.223 1.00 0.00 N ATOM 2 CA TYR A 1 2.027 3.878 -0.299 1.00 0.00 C ATOM 3 C TYR A 1 1.644 3.524 -1.732 1.00 0.00 C ATOM 4 O TYR A 1 2.429 3.712 -2.661 1.00 0.00 O ATOM 5 CB TYR A 1 1.101 4.971 0.239 1.00 0.00 C ATOM 6 CG TYR A 1 -0.259 4.462 0.661 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.383 3.493 1.649 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.417 4.947 0.068 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.624 3.022 2.033 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.661 4.481 0.446 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.760 3.519 1.429 1.00 0.00 C ATOM 12 OH TYR A 1 -3.998 3.054 1.810 1.00 0.00 O ATOM 0 H1 TYR A 1 3.999 3.697 0.334 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.823 4.440 -1.183 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.448 5.300 0.233 1.00 0.00 H new ATOM 0 HA TYR A 1 1.930 2.973 0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.579 5.453 1.092 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.971 5.735 -0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.504 3.102 2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.344 5.701 -0.702 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.704 2.268 2.802 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.552 4.868 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.693 3.507 1.288 1.00 0.00 H new ATOM 24 N GLY A 2 0.432 3.009 -1.902 1.00 0.00 N ATOM 25 CA GLY A 2 -0.038 2.634 -3.220 1.00 0.00 C ATOM 26 C GLY A 2 0.723 1.455 -3.792 1.00 0.00 C ATOM 27 O GLY A 2 1.433 1.590 -4.790 1.00 0.00 O ATOM 0 H GLY A 2 -0.234 2.845 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.098 2.387 -3.168 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.058 3.486 -3.893 1.00 0.00 H new ATOM 31 N GLY A 3 0.572 0.295 -3.162 1.00 0.00 N ATOM 32 CA GLY A 3 1.255 -0.898 -3.630 1.00 0.00 C ATOM 33 C GLY A 3 1.875 -1.713 -2.508 1.00 0.00 C ATOM 34 O GLY A 3 2.571 -2.697 -2.763 1.00 0.00 O ATOM 0 H GLY A 3 -0.011 0.159 -2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.548 -1.523 -4.176 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.035 -0.609 -4.334 1.00 0.00 H new ATOM 38 N PHE A 4 1.624 -1.313 -1.265 1.00 0.00 N ATOM 39 CA PHE A 4 2.163 -2.024 -0.112 1.00 0.00 C ATOM 40 C PHE A 4 1.493 -3.381 0.034 1.00 0.00 C ATOM 41 O PHE A 4 2.136 -4.378 0.362 1.00 0.00 O ATOM 42 CB PHE A 4 1.960 -1.205 1.163 1.00 0.00 C ATOM 43 CG PHE A 4 0.519 -1.009 1.548 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.259 -0.047 0.923 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.055 -1.786 2.543 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.580 0.136 1.282 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.377 -1.607 2.905 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.140 -0.645 2.274 1.00 0.00 C ATOM 0 H PHE A 4 1.052 -0.502 -1.031 1.00 0.00 H new ATOM 0 HA PHE A 4 3.231 -2.172 -0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.480 -1.698 1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.425 -0.228 1.032 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.173 0.567 0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.538 -2.539 3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.175 0.889 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.813 -2.219 3.681 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.173 -0.503 2.556 1.00 0.00 H new ATOM 58 N MET A 5 0.193 -3.403 -0.217 1.00 0.00 N ATOM 59 CA MET A 5 -0.588 -4.631 -0.122 1.00 0.00 C ATOM 60 C MET A 5 -0.185 -5.616 -1.215 1.00 0.00 C ATOM 61 O MET A 5 0.969 -5.536 -1.686 1.00 0.00 O ATOM 62 CB MET A 5 -2.083 -4.322 -0.229 1.00 0.00 C ATOM 63 CG MET A 5 -2.540 -3.189 0.674 1.00 0.00 C ATOM 64 SD MET A 5 -4.238 -2.680 0.345 1.00 0.00 S ATOM 65 CE MET A 5 -3.964 -1.242 -0.686 1.00 0.00 C ATOM 66 OXT MET A 5 -1.026 -6.459 -1.589 1.00 0.00 O ATOM 0 H MET A 5 -0.347 -2.582 -0.489 1.00 0.00 H new ATOM 0 HA MET A 5 -0.386 -5.085 0.848 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.319 -4.069 -1.262 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.649 -5.221 0.016 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.454 -3.502 1.715 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.877 -2.334 0.542 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.674 -1.247 -1.513 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.103 -0.338 -0.094 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.948 -1.265 -1.080 1.00 0.00 H new TER 76 MET A 5