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+ -120:sc= 0.0839 (180deg=-0.167) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.487 4.133 2.346 1.00 0.00 N ATOM 2 CA TYR A 1 0.743 3.665 1.146 1.00 0.00 C ATOM 3 C TYR A 1 1.642 3.641 -0.086 1.00 0.00 C ATOM 4 O TYR A 1 2.799 4.058 -0.032 1.00 0.00 O ATOM 5 CB TYR A 1 -0.444 4.602 0.911 1.00 0.00 C ATOM 6 CG TYR A 1 -1.537 3.995 0.061 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.393 3.030 0.576 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.706 4.385 -1.262 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.389 2.472 -0.203 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.698 3.831 -2.047 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.537 2.876 -1.513 1.00 0.00 C ATOM 12 OH TYR A 1 -4.526 2.322 -2.293 1.00 0.00 O ATOM 0 H1 TYR A 1 1.476 3.390 3.073 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.471 4.346 2.084 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.036 4.992 2.721 1.00 0.00 H new ATOM 0 HA TYR A 1 0.392 2.647 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.863 4.892 1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.087 5.514 0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.279 2.711 1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.051 5.133 -1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.048 1.724 0.212 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.816 4.144 -3.074 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.495 2.717 -3.190 1.00 0.00 H new ATOM 24 N GLY A 2 1.098 3.153 -1.194 1.00 0.00 N ATOM 25 CA GLY A 2 1.852 3.083 -2.427 1.00 0.00 C ATOM 26 C GLY A 2 1.438 1.912 -3.296 1.00 0.00 C ATOM 27 O GLY A 2 1.586 1.955 -4.518 1.00 0.00 O ATOM 0 H GLY A 2 0.142 2.803 -1.258 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.717 4.010 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.914 3.002 -2.195 1.00 0.00 H new ATOM 31 N GLY A 3 0.914 0.864 -2.667 1.00 0.00 N ATOM 32 CA GLY A 3 0.480 -0.305 -3.411 1.00 0.00 C ATOM 33 C GLY A 3 1.170 -1.577 -2.956 1.00 0.00 C ATOM 34 O GLY A 3 1.464 -2.454 -3.768 1.00 0.00 O ATOM 0 H GLY A 3 0.782 0.803 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.598 -0.422 -3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.676 -0.149 -4.472 1.00 0.00 H new ATOM 38 N PHE A 4 1.428 -1.680 -1.655 1.00 0.00 N ATOM 39 CA PHE A 4 2.085 -2.859 -1.101 1.00 0.00 C ATOM 40 C PHE A 4 1.064 -3.934 -0.743 1.00 0.00 C ATOM 41 O PHE A 4 1.306 -5.124 -0.941 1.00 0.00 O ATOM 42 CB PHE A 4 2.907 -2.488 0.135 1.00 0.00 C ATOM 43 CG PHE A 4 2.231 -1.510 1.054 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.269 -1.936 1.955 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.562 -0.165 1.017 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.649 -1.038 2.803 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.946 0.737 1.863 1.00 0.00 C ATOM 48 CZ PHE A 4 0.988 0.300 2.757 1.00 0.00 C ATOM 0 H PHE A 4 1.193 -0.964 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 4 2.755 -3.257 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.134 -3.397 0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.859 -2.067 -0.189 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.001 -2.981 1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.310 0.182 0.319 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.100 -1.382 3.501 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.213 1.783 1.825 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.505 1.003 3.419 1.00 0.00 H new ATOM 58 N MET A 5 -0.077 -3.505 -0.217 1.00 0.00 N ATOM 59 CA MET A 5 -1.136 -4.433 0.168 1.00 0.00 C ATOM 60 C MET A 5 -1.749 -5.095 -1.061 1.00 0.00 C ATOM 61 O MET A 5 -1.661 -6.337 -1.169 1.00 0.00 O ATOM 62 CB MET A 5 -2.224 -3.704 0.961 1.00 0.00 C ATOM 63 CG MET A 5 -1.680 -2.723 1.987 1.00 0.00 C ATOM 64 SD MET A 5 -2.943 -2.151 3.138 1.00 0.00 S ATOM 65 CE MET A 5 -3.723 -0.859 2.172 1.00 0.00 C ATOM 66 OXT MET A 5 -2.312 -4.368 -1.905 1.00 0.00 O ATOM 0 H MET A 5 -0.293 -2.523 -0.047 1.00 0.00 H new ATOM 0 HA MET A 5 -0.694 -5.206 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.870 -3.168 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.845 -4.441 1.470 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.873 -3.197 2.545 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.249 -1.865 1.471 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.528 -0.408 2.751 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.985 -0.097 1.921 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.130 -1.286 1.255 1.00 0.00 H new TER 76 MET A 5