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+ -109:sc= 0.109 (180deg=0.0195) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 142:sc= -0.42 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.844 -5.044 0.920 1.00 1.00 N ATOM 2 CA TYR A 1 -5.162 -4.386 -0.380 1.00 1.00 C ATOM 3 C TYR A 1 -3.871 -3.978 -1.096 1.00 1.00 C ATOM 4 O TYR A 1 -2.792 -4.053 -0.541 1.00 1.00 O ATOM 5 CB TYR A 1 -5.985 -3.152 -0.008 1.00 1.00 C ATOM 6 CG TYR A 1 -6.431 -2.446 -1.266 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.397 -3.034 -2.093 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.881 -1.204 -1.604 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.812 -2.378 -3.259 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.295 -0.550 -2.771 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.261 -1.138 -3.598 1.00 1.00 C ATOM 12 OH TYR A 1 -7.668 -0.492 -4.747 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.056 -6.060 0.856 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.835 -4.914 1.137 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.419 -4.618 1.675 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.703 -5.047 -1.057 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.852 -3.445 0.584 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.391 -2.478 0.609 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.821 -3.992 -1.832 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.138 -0.750 -0.965 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.558 -2.830 -3.896 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -5.870 0.407 -3.033 1.00 1.00 H new ATOM 0 HH TYR A 1 -7.187 0.358 -4.832 1.00 1.00 H new ATOM 22 N GLY A 2 -3.972 -3.550 -2.325 1.00 1.00 N ATOM 23 CA GLY A 2 -2.750 -3.142 -3.076 1.00 1.00 C ATOM 24 C GLY A 2 -2.682 -1.615 -3.158 1.00 1.00 C ATOM 25 O GLY A 2 -2.272 -1.057 -4.156 1.00 1.00 O ATOM 0 H GLY A 2 -4.847 -3.465 -2.842 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.860 -3.529 -2.580 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.768 -3.569 -4.079 1.00 1.00 H new ATOM 29 N GLY A 3 -3.080 -0.937 -2.117 1.00 1.00 N ATOM 30 CA GLY A 3 -3.037 0.553 -2.139 1.00 1.00 C ATOM 31 C GLY A 3 -1.742 1.037 -1.483 1.00 1.00 C ATOM 32 O GLY A 3 -1.301 2.147 -1.702 1.00 1.00 O ATOM 0 H GLY A 3 -3.433 -1.349 -1.253 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.094 0.914 -3.166 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.899 0.960 -1.610 1.00 1.00 H new ATOM 36 N PHE A 4 -1.128 0.213 -0.677 1.00 1.00 N ATOM 37 CA PHE A 4 0.135 0.625 -0.009 1.00 1.00 C ATOM 38 C PHE A 4 1.282 -0.301 -0.423 1.00 1.00 C ATOM 39 O PHE A 4 2.379 0.141 -0.700 1.00 1.00 O ATOM 40 CB PHE A 4 -0.146 0.496 1.489 1.00 1.00 C ATOM 41 CG PHE A 4 -0.758 -0.855 1.772 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.146 -1.022 1.706 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.063 -1.940 2.099 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.714 -2.274 1.967 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.504 -3.193 2.361 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.893 -3.360 2.296 1.00 1.00 C ATOM 0 H PHE A 4 -1.449 -0.729 -0.454 1.00 1.00 H new ATOM 0 HA PHE A 4 0.433 1.638 -0.281 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.778 0.614 2.055 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.821 1.288 1.813 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.779 -0.184 1.454 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.134 -1.811 2.149 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.785 -2.403 1.915 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.130 -4.031 2.613 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.331 -4.326 2.500 1.00 1.00 H new ATOM 56 N MET A 5 1.037 -1.582 -0.467 1.00 1.00 N ATOM 57 CA MET A 5 2.112 -2.533 -0.862 1.00 1.00 C ATOM 58 C MET A 5 2.549 -2.268 -2.305 1.00 1.00 C ATOM 59 O MET A 5 3.275 -3.087 -2.843 1.00 1.00 O ATOM 60 CB MET A 5 1.483 -3.921 -0.736 1.00 1.00 C ATOM 61 CG MET A 5 0.241 -4.002 -1.624 1.00 1.00 C ATOM 62 SD MET A 5 0.678 -4.774 -3.202 1.00 1.00 S ATOM 63 CE MET A 5 1.105 -6.405 -2.548 1.00 1.00 C ATOM 64 OXT MET A 5 2.148 -1.252 -2.848 1.00 1.00 O ATOM 0 H MET A 5 0.138 -2.010 -0.246 1.00 1.00 H new ATOM 0 HA MET A 5 3.001 -2.433 -0.239 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.203 -4.686 -1.029 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.214 -4.117 0.302 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.538 -4.581 -1.127 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.163 -3.004 -1.794 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.764 -7.175 -3.240 1.00 1.00 H new ATOM 0 HE2 MET A 5 2.186 -6.478 -2.429 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.623 -6.547 -1.581 1.00 1.00 H new TER 74 MET A 5