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+ -128:sc= 0.0837 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 164:sc= -0.161 (180deg=-0.688) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.365 4.070 -0.138 1.00 0.00 N ATOM 2 CA TYR A 1 1.933 3.684 -0.231 1.00 0.00 C ATOM 3 C TYR A 1 1.543 3.356 -1.668 1.00 0.00 C ATOM 4 O TYR A 1 2.351 3.486 -2.589 1.00 0.00 O ATOM 5 CB TYR A 1 1.080 4.840 0.294 1.00 0.00 C ATOM 6 CG TYR A 1 -0.317 4.426 0.699 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.521 3.461 1.677 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.431 4.995 0.096 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.796 3.075 2.044 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.710 4.616 0.459 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.887 3.656 1.432 1.00 0.00 C ATOM 12 OH TYR A 1 -4.158 3.274 1.795 1.00 0.00 O ATOM 0 H1 TYR A 1 3.831 3.499 0.596 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.830 3.904 -1.053 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.438 5.078 0.109 1.00 0.00 H new ATOM 0 HA TYR A 1 1.765 2.789 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.580 5.289 1.152 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.013 5.610 -0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.331 3.005 2.159 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.296 5.746 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.937 2.323 2.806 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.566 5.070 -0.018 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.814 3.779 1.270 1.00 0.00 H new ATOM 24 N GLY A 2 0.298 2.929 -1.852 1.00 0.00 N ATOM 25 CA GLY A 2 -0.183 2.585 -3.176 1.00 0.00 C ATOM 26 C GLY A 2 0.517 1.368 -3.746 1.00 0.00 C ATOM 27 O GLY A 2 1.248 1.466 -4.731 1.00 0.00 O ATOM 0 H GLY A 2 -0.387 2.815 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.256 2.397 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.035 3.433 -3.845 1.00 0.00 H new ATOM 31 N GLY A 3 0.288 0.217 -3.123 1.00 0.00 N ATOM 32 CA GLY A 3 0.907 -1.015 -3.585 1.00 0.00 C ATOM 33 C GLY A 3 1.668 -1.739 -2.490 1.00 0.00 C ATOM 34 O GLY A 3 2.396 -2.694 -2.760 1.00 0.00 O ATOM 0 H GLY A 3 -0.315 0.114 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.137 -1.676 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.588 -0.788 -4.405 1.00 0.00 H new ATOM 38 N PHE A 4 1.495 -1.291 -1.252 1.00 0.00 N ATOM 39 CA PHE A 4 2.162 -1.905 -0.113 1.00 0.00 C ATOM 40 C PHE A 4 1.584 -3.287 0.155 1.00 0.00 C ATOM 41 O PHE A 4 2.310 -4.238 0.443 1.00 0.00 O ATOM 42 CB PHE A 4 1.998 -1.028 1.130 1.00 0.00 C ATOM 43 CG PHE A 4 0.568 -0.872 1.571 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.261 0.056 0.961 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.055 -1.656 2.591 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.576 0.199 1.361 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.259 -1.517 2.996 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.076 -0.589 2.379 1.00 0.00 C ATOM 0 H PHE A 4 0.896 -0.501 -1.012 1.00 0.00 H new ATOM 0 HA PHE A 4 3.223 -2.002 -0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.577 -1.458 1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.417 -0.042 0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.125 0.674 0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.689 -2.384 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.212 0.926 0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.647 -2.133 3.794 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.104 -0.480 2.692 1.00 0.00 H new ATOM 58 N MET A 5 0.264 -3.381 0.057 1.00 0.00 N ATOM 59 CA MET A 5 -0.436 -4.639 0.285 1.00 0.00 C ATOM 60 C MET A 5 -0.517 -5.461 -0.996 1.00 0.00 C ATOM 61 O MET A 5 -1.118 -6.556 -0.960 1.00 0.00 O ATOM 62 CB MET A 5 -1.844 -4.377 0.834 1.00 0.00 C ATOM 63 CG MET A 5 -2.537 -3.156 0.240 1.00 0.00 C ATOM 64 SD MET A 5 -2.569 -3.171 -1.562 1.00 0.00 S ATOM 65 CE MET A 5 -2.482 -1.417 -1.916 1.00 0.00 C ATOM 66 OXT MET A 5 0.020 -5.004 -2.027 1.00 0.00 O ATOM 0 H MET A 5 -0.345 -2.598 -0.180 1.00 0.00 H new ATOM 0 HA MET A 5 0.130 -5.209 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.462 -5.256 0.649 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.782 -4.253 1.915 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.559 -3.107 0.616 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.028 -2.254 0.581 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.209 -1.270 -2.961 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.453 -0.959 -1.727 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.731 -0.953 -1.276 1.00 0.00 H new TER 76 MET A 5