USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 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+ -137:sc= 0.0202 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 148:sc= -0.0817 (180deg=-0.692) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.117 -5.857 0.657 1.00 1.00 N ATOM 2 CA TYR A 1 -4.643 -4.780 -0.231 1.00 1.00 C ATOM 3 C TYR A 1 -3.574 -4.357 -1.241 1.00 1.00 C ATOM 4 O TYR A 1 -2.416 -4.699 -1.113 1.00 1.00 O ATOM 5 CB TYR A 1 -4.979 -3.620 0.708 1.00 1.00 C ATOM 6 CG TYR A 1 -6.118 -2.817 0.128 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.245 -3.470 -0.385 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.048 -1.418 0.104 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.301 -2.724 -0.922 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.103 -0.674 -0.433 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.231 -1.326 -0.946 1.00 1.00 C ATOM 12 OH TYR A 1 -9.271 -0.592 -1.476 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.844 -6.590 0.782 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.270 -6.279 0.226 1.00 1.00 H new ATOM 0 H3 TYR A 1 -3.870 -5.454 1.583 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.511 -5.106 -0.804 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -5.253 -4.002 1.691 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -4.104 -2.984 0.845 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.300 -4.548 -0.367 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.179 -0.914 0.500 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.170 -3.227 -1.318 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.048 0.404 -0.452 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.062 0.363 -1.414 1.00 1.00 H new ATOM 22 N GLY A 2 -3.955 -3.615 -2.245 1.00 1.00 N ATOM 23 CA GLY A 2 -2.962 -3.170 -3.261 1.00 1.00 C ATOM 24 C GLY A 2 -2.922 -1.642 -3.300 1.00 1.00 C ATOM 25 O GLY A 2 -2.866 -1.040 -4.353 1.00 1.00 O ATOM 0 H GLY A 2 -4.911 -3.298 -2.405 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.975 -3.564 -3.018 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.229 -3.563 -4.242 1.00 1.00 H new ATOM 29 N GLY A 3 -2.954 -1.009 -2.159 1.00 1.00 N ATOM 30 CA GLY A 3 -2.920 0.481 -2.133 1.00 1.00 C ATOM 31 C GLY A 3 -1.596 0.956 -1.534 1.00 1.00 C ATOM 32 O GLY A 3 -1.000 1.907 -1.999 1.00 1.00 O ATOM 0 H GLY A 3 -3.002 -1.459 -1.245 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.035 0.875 -3.143 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.754 0.863 -1.545 1.00 1.00 H new ATOM 36 N PHE A 4 -1.129 0.303 -0.504 1.00 1.00 N ATOM 37 CA PHE A 4 0.156 0.724 0.120 1.00 1.00 C ATOM 38 C PHE A 4 1.309 -0.146 -0.392 1.00 1.00 C ATOM 39 O PHE A 4 2.409 0.326 -0.600 1.00 1.00 O ATOM 40 CB PHE A 4 -0.042 0.524 1.625 1.00 1.00 C ATOM 41 CG PHE A 4 -0.562 -0.868 1.887 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.322 -1.953 1.911 1.00 1.00 C ATOM 43 CD2 PHE A 4 -1.930 -1.075 2.103 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.162 -3.245 2.151 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.413 -2.365 2.342 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.530 -3.450 2.367 1.00 1.00 C ATOM 0 H PHE A 4 -1.581 -0.501 -0.069 1.00 1.00 H new ATOM 0 HA PHE A 4 0.408 1.756 -0.122 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.902 0.675 2.149 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.743 1.264 2.011 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.377 -1.794 1.744 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.612 -0.238 2.085 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.520 -4.083 2.169 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.468 -2.524 2.507 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.904 -4.446 2.553 1.00 1.00 H new ATOM 56 N MET A 5 1.067 -1.413 -0.594 1.00 1.00 N ATOM 57 CA MET A 5 2.148 -2.306 -1.088 1.00 1.00 C ATOM 58 C MET A 5 2.368 -2.095 -2.589 1.00 1.00 C ATOM 59 O MET A 5 2.835 -3.018 -3.235 1.00 1.00 O ATOM 60 CB MET A 5 1.651 -3.724 -0.812 1.00 1.00 C ATOM 61 CG MET A 5 0.254 -3.904 -1.409 1.00 1.00 C ATOM 62 SD MET A 5 0.299 -5.209 -2.663 1.00 1.00 S ATOM 63 CE MET A 5 0.692 -6.579 -1.548 1.00 1.00 C ATOM 64 OXT MET A 5 2.064 -1.014 -3.066 1.00 1.00 O ATOM 0 H MET A 5 0.167 -1.866 -0.438 1.00 1.00 H new ATOM 0 HA MET A 5 3.101 -2.107 -0.598 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.338 -4.451 -1.244 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.625 -3.908 0.262 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.458 -4.162 -0.625 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.087 -2.969 -1.854 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.238 -7.496 -1.924 1.00 1.00 H new ATOM 0 HE2 MET A 5 1.773 -6.706 -1.494 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.302 -6.362 -0.554 1.00 1.00 H new TER 74 MET A 5