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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot -122:sc= 1.05 USER MOD Single : A 5 MET CE :methyl 156:sc= -2.31 (180deg=-5.45!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.111 5.162 -1.180 1.00 0.00 N ATOM 2 CA TYR A 1 1.889 4.342 -0.969 1.00 0.00 C ATOM 3 C TYR A 1 1.282 3.903 -2.298 1.00 0.00 C ATOM 4 O TYR A 1 1.670 4.388 -3.360 1.00 0.00 O ATOM 5 CB TYR A 1 0.875 5.169 -0.178 1.00 0.00 C ATOM 6 CG TYR A 1 0.050 4.351 0.789 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.497 4.109 2.083 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.173 3.818 0.408 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.254 3.360 2.968 1.00 0.00 C ATOM 10 CE2 TYR A 1 -1.931 3.068 1.287 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.466 2.842 2.565 1.00 0.00 C ATOM 12 OH TYR A 1 -2.217 2.094 3.444 1.00 0.00 O ATOM 0 H1 TYR A 1 3.502 5.446 -0.259 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.818 4.604 -1.699 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.869 6.011 -1.730 1.00 0.00 H new ATOM 0 HA TYR A 1 2.156 3.442 -0.415 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.404 5.945 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.207 5.674 -0.876 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.447 4.513 2.401 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.539 3.992 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.107 3.181 3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.882 2.661 0.975 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.382 1.207 3.061 1.00 0.00 H new ATOM 24 N GLY A 2 0.325 2.986 -2.227 1.00 0.00 N ATOM 25 CA GLY A 2 -0.326 2.495 -3.428 1.00 0.00 C ATOM 26 C GLY A 2 0.225 1.160 -3.896 1.00 0.00 C ATOM 27 O GLY A 2 -0.160 0.664 -4.956 1.00 0.00 O ATOM 0 H GLY A 2 -0.013 2.573 -1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.395 2.395 -3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.209 3.230 -4.225 1.00 0.00 H new ATOM 31 N GLY A 3 1.124 0.573 -3.109 1.00 0.00 N ATOM 32 CA GLY A 3 1.702 -0.706 -3.476 1.00 0.00 C ATOM 33 C GLY A 3 2.233 -1.473 -2.281 1.00 0.00 C ATOM 34 O GLY A 3 3.110 -2.325 -2.420 1.00 0.00 O ATOM 0 H GLY A 3 1.460 0.960 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.948 -1.308 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.512 -0.543 -4.187 1.00 0.00 H new ATOM 38 N PHE A 4 1.694 -1.175 -1.104 1.00 0.00 N ATOM 39 CA PHE A 4 2.112 -1.848 0.119 1.00 0.00 C ATOM 40 C PHE A 4 1.490 -3.235 0.199 1.00 0.00 C ATOM 41 O PHE A 4 2.146 -4.206 0.577 1.00 0.00 O ATOM 42 CB PHE A 4 1.704 -1.023 1.341 1.00 0.00 C ATOM 43 CG PHE A 4 0.217 -0.932 1.544 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.539 -0.012 0.834 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.424 -1.766 2.446 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.904 0.072 1.019 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.790 -1.685 2.637 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.532 -0.764 1.922 1.00 0.00 C ATOM 0 H PHE A 4 0.967 -0.472 -0.971 1.00 0.00 H new ATOM 0 HA PHE A 4 3.197 -1.949 0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.156 -1.461 2.231 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.110 -0.016 1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.054 0.646 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.151 -2.488 3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.482 0.792 0.458 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.277 -2.340 3.344 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.600 -0.698 2.069 1.00 0.00 H new ATOM 58 N MET A 5 0.218 -3.310 -0.163 1.00 0.00 N ATOM 59 CA MET A 5 -0.515 -4.570 -0.141 1.00 0.00 C ATOM 60 C MET A 5 -0.425 -5.275 -1.491 1.00 0.00 C ATOM 61 O MET A 5 -0.605 -6.511 -1.525 1.00 0.00 O ATOM 62 CB MET A 5 -1.982 -4.325 0.222 1.00 0.00 C ATOM 63 CG MET A 5 -2.614 -3.171 -0.541 1.00 0.00 C ATOM 64 SD MET A 5 -4.415 -3.265 -0.577 1.00 0.00 S ATOM 65 CE MET A 5 -4.852 -1.629 0.005 1.00 0.00 C ATOM 66 OXT MET A 5 -0.175 -4.586 -2.501 1.00 0.00 O ATOM 0 H MET A 5 -0.331 -2.510 -0.477 1.00 0.00 H new ATOM 0 HA MET A 5 -0.063 -5.211 0.615 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.552 -5.233 0.028 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.055 -4.126 1.291 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.312 -2.229 -0.083 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.234 -3.165 -1.563 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.851 -1.372 -0.348 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.838 -1.615 1.095 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.134 -0.903 -0.377 1.00 0.00 H new TER 76 MET A 5