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+ -131:sc= 0.0772 (180deg=0) USER MOD Single : A 1 TYR OH : rot -55:sc= 1.09 USER MOD Single : A 5 MET CE :methyl 143:sc= -0.0813 (180deg=-3.03!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.497 4.601 -0.871 1.00 0.00 N ATOM 2 CA TYR A 1 2.147 3.998 -0.716 1.00 0.00 C ATOM 3 C TYR A 1 1.522 3.688 -2.072 1.00 0.00 C ATOM 4 O TYR A 1 2.094 3.998 -3.118 1.00 0.00 O ATOM 5 CB TYR A 1 1.263 4.974 0.061 1.00 0.00 C ATOM 6 CG TYR A 1 0.075 4.316 0.725 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.252 3.323 1.680 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.222 4.685 0.394 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.831 2.715 2.286 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.310 4.083 0.996 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.110 3.099 1.941 1.00 0.00 C ATOM 12 OH TYR A 1 -3.191 2.496 2.542 1.00 0.00 O ATOM 0 H1 TYR A 1 4.171 4.106 -0.253 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.805 4.513 -1.860 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.460 5.607 -0.608 1.00 0.00 H new ATOM 0 HA TYR A 1 2.236 3.057 -0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.865 5.470 0.822 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.906 5.748 -0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.252 3.021 1.953 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.383 5.455 -0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.677 1.943 3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.313 4.382 0.728 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.129 1.525 2.427 1.00 0.00 H new ATOM 24 N GLY A 2 0.344 3.073 -2.048 1.00 0.00 N ATOM 25 CA GLY A 2 -0.342 2.729 -3.279 1.00 0.00 C ATOM 26 C GLY A 2 0.088 1.383 -3.834 1.00 0.00 C ATOM 27 O GLY A 2 -0.375 0.970 -4.898 1.00 0.00 O ATOM 0 H GLY A 2 -0.148 2.806 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.417 2.717 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.152 3.502 -4.024 1.00 0.00 H new ATOM 31 N GLY A 3 0.973 0.695 -3.115 1.00 0.00 N ATOM 32 CA GLY A 3 1.442 -0.603 -3.562 1.00 0.00 C ATOM 33 C GLY A 3 2.041 -1.422 -2.436 1.00 0.00 C ATOM 34 O GLY A 3 2.894 -2.279 -2.666 1.00 0.00 O ATOM 0 H GLY A 3 1.372 1.014 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.612 -1.153 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.188 -0.467 -4.345 1.00 0.00 H new ATOM 38 N PHE A 4 1.589 -1.160 -1.214 1.00 0.00 N ATOM 39 CA PHE A 4 2.082 -1.878 -0.046 1.00 0.00 C ATOM 40 C PHE A 4 1.454 -3.261 0.040 1.00 0.00 C ATOM 41 O PHE A 4 2.125 -4.245 0.350 1.00 0.00 O ATOM 42 CB PHE A 4 1.791 -1.089 1.234 1.00 0.00 C ATOM 43 CG PHE A 4 0.329 -0.952 1.563 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.463 -0.022 0.904 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.250 -1.746 2.539 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.803 0.112 1.215 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.590 -1.617 2.854 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.368 -0.687 2.190 1.00 0.00 C ATOM 0 H PHE A 4 0.881 -0.455 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 4 3.161 -1.991 -0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.294 -1.577 2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.224 -0.093 1.138 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.027 0.604 0.139 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.353 -2.475 3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.408 0.841 0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.028 -2.242 3.618 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.415 -0.585 2.433 1.00 0.00 H new ATOM 58 N MET A 5 0.162 -3.325 -0.244 1.00 0.00 N ATOM 59 CA MET A 5 -0.570 -4.586 -0.206 1.00 0.00 C ATOM 60 C MET A 5 -0.100 -5.518 -1.317 1.00 0.00 C ATOM 61 O MET A 5 -0.645 -5.426 -2.437 1.00 0.00 O ATOM 62 CB MET A 5 -2.073 -4.336 -0.345 1.00 0.00 C ATOM 63 CG MET A 5 -2.604 -3.273 0.599 1.00 0.00 C ATOM 64 SD MET A 5 -4.376 -2.994 0.407 1.00 0.00 S ATOM 65 CE MET A 5 -4.377 -1.421 -0.450 1.00 0.00 C ATOM 66 OXT MET A 5 0.811 -6.333 -1.059 1.00 0.00 O ATOM 0 H MET A 5 -0.404 -2.517 -0.504 1.00 0.00 H new ATOM 0 HA MET A 5 -0.374 -5.060 0.756 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.290 -4.039 -1.371 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.606 -5.269 -0.164 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.396 -3.569 1.627 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.072 -2.338 0.423 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.185 -1.405 -1.181 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.523 -0.615 0.269 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.424 -1.284 -0.960 1.00 0.00 H new TER 76 MET A 5