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+ -125:sc= 0.0633 (180deg=0) USER MOD Single : A 1 TYR OH : rot -60:sc= 1.71 USER MOD Single : A 5 MET CE :methyl 147:sc= 0 (180deg=-1.51) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.312 4.798 -0.949 1.00 0.00 N ATOM 2 CA TYR A 1 2.006 4.110 -0.772 1.00 0.00 C ATOM 3 C TYR A 1 1.383 3.754 -2.118 1.00 0.00 C ATOM 4 O TYR A 1 1.915 4.100 -3.172 1.00 0.00 O ATOM 5 CB TYR A 1 1.073 5.032 0.015 1.00 0.00 C ATOM 6 CG TYR A 1 -0.039 4.300 0.733 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.242 3.391 1.745 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.369 4.515 0.395 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.772 2.718 2.401 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.388 3.847 1.046 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.084 2.950 2.047 1.00 0.00 C ATOM 12 OH TYR A 1 -3.097 2.282 2.698 1.00 0.00 O ATOM 0 H1 TYR A 1 4.047 4.289 -0.418 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.562 4.814 -1.958 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.242 5.773 -0.594 1.00 0.00 H new ATOM 0 HA TYR A 1 2.163 3.179 -0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.659 5.591 0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.635 5.761 -0.668 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.269 3.207 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.611 5.216 -0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.538 2.015 3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.417 4.027 0.772 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.981 1.316 2.579 1.00 0.00 H new ATOM 24 N GLY A 2 0.250 3.060 -2.074 1.00 0.00 N ATOM 25 CA GLY A 2 -0.430 2.667 -3.294 1.00 0.00 C ATOM 26 C GLY A 2 0.111 1.375 -3.880 1.00 0.00 C ATOM 27 O GLY A 2 -0.214 1.016 -5.012 1.00 0.00 O ATOM 0 H GLY A 2 -0.210 2.763 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.494 2.550 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.333 3.464 -4.031 1.00 0.00 H new ATOM 31 N GLY A 3 0.937 0.672 -3.108 1.00 0.00 N ATOM 32 CA GLY A 3 1.505 -0.577 -3.578 1.00 0.00 C ATOM 33 C GLY A 3 2.144 -1.377 -2.462 1.00 0.00 C ATOM 34 O GLY A 3 3.102 -2.116 -2.685 1.00 0.00 O ATOM 0 H GLY A 3 1.221 0.946 -2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.724 -1.174 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.251 -0.368 -4.345 1.00 0.00 H new ATOM 38 N PHE A 4 1.605 -1.234 -1.257 1.00 0.00 N ATOM 39 CA PHE A 4 2.119 -1.951 -0.098 1.00 0.00 C ATOM 40 C PHE A 4 1.448 -3.310 0.026 1.00 0.00 C ATOM 41 O PHE A 4 2.085 -4.308 0.364 1.00 0.00 O ATOM 42 CB PHE A 4 1.891 -1.136 1.175 1.00 0.00 C ATOM 43 CG PHE A 4 0.445 -0.991 1.566 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.369 -0.060 0.938 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.096 -1.780 2.568 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.695 0.078 1.301 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.421 -1.644 2.937 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.222 -0.715 2.302 1.00 0.00 C ATOM 0 H PHE A 4 0.810 -0.626 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 4 3.190 -2.101 -0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.432 -1.607 1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.320 -0.143 1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.038 0.564 0.156 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.525 -2.510 3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.319 0.805 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.830 -2.264 3.721 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.258 -0.609 2.587 1.00 0.00 H new ATOM 58 N MET A 5 0.155 -3.331 -0.255 1.00 0.00 N ATOM 59 CA MET A 5 -0.627 -4.561 -0.185 1.00 0.00 C ATOM 60 C MET A 5 -0.198 -5.538 -1.274 1.00 0.00 C ATOM 61 O MET A 5 0.966 -5.451 -1.721 1.00 0.00 O ATOM 62 CB MET A 5 -2.119 -4.253 -0.326 1.00 0.00 C ATOM 63 CG MET A 5 -2.603 -3.143 0.591 1.00 0.00 C ATOM 64 SD MET A 5 -4.342 -2.742 0.338 1.00 0.00 S ATOM 65 CE MET A 5 -4.208 -1.296 -0.711 1.00 0.00 C ATOM 66 OXT MET A 5 -1.026 -6.385 -1.669 1.00 0.00 O ATOM 0 H MET A 5 -0.379 -2.508 -0.535 1.00 0.00 H new ATOM 0 HA MET A 5 -0.447 -5.020 0.787 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.327 -3.975 -1.359 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.689 -5.158 -0.118 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.450 -3.441 1.628 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.000 -2.250 0.424 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.050 -1.269 -1.403 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.217 -0.397 -0.094 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.276 -1.340 -1.275 1.00 0.00 H new TER 76 MET A 5