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+ -115:sc= 0.063 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -114:sc= -1.3 (180deg=-6.55!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.719 -5.350 0.823 1.00 1.00 N ATOM 2 CA TYR A 1 -5.091 -4.512 -0.354 1.00 1.00 C ATOM 3 C TYR A 1 -3.838 -4.117 -1.140 1.00 1.00 C ATOM 4 O TYR A 1 -2.725 -4.306 -0.690 1.00 1.00 O ATOM 5 CB TYR A 1 -5.763 -3.273 0.239 1.00 1.00 C ATOM 6 CG TYR A 1 -6.583 -2.586 -0.828 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.553 -3.305 -1.537 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.372 -1.231 -1.108 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.312 -2.669 -2.525 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.131 -0.595 -2.097 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.102 -1.314 -2.806 1.00 1.00 C ATOM 12 OH TYR A 1 -8.850 -0.686 -3.781 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.112 -6.306 0.707 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.683 -5.408 0.894 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.102 -4.921 1.690 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.747 -5.041 -1.046 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.401 -3.557 1.076 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.009 -2.589 0.630 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.715 -4.351 -1.321 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.624 -0.676 -0.561 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.060 -3.224 -3.071 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.968 0.450 -2.314 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.578 0.253 -3.848 1.00 1.00 H new ATOM 22 N GLY A 2 -4.008 -3.571 -2.313 1.00 1.00 N ATOM 23 CA GLY A 2 -2.827 -3.165 -3.126 1.00 1.00 C ATOM 24 C GLY A 2 -2.768 -1.639 -3.215 1.00 1.00 C ATOM 25 O GLY A 2 -2.499 -1.079 -4.260 1.00 1.00 O ATOM 0 H GLY A 2 -4.914 -3.388 -2.744 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.912 -3.549 -2.675 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.895 -3.596 -4.125 1.00 1.00 H new ATOM 29 N GLY A 3 -3.019 -0.962 -2.128 1.00 1.00 N ATOM 30 CA GLY A 3 -2.978 0.528 -2.153 1.00 1.00 C ATOM 31 C GLY A 3 -1.694 1.018 -1.480 1.00 1.00 C ATOM 32 O GLY A 3 -1.225 2.109 -1.737 1.00 1.00 O ATOM 0 H GLY A 3 -3.250 -1.375 -1.225 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.021 0.886 -3.182 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.848 0.934 -1.638 1.00 1.00 H new ATOM 36 N PHE A 4 -1.121 0.221 -0.621 1.00 1.00 N ATOM 37 CA PHE A 4 0.130 0.641 0.066 1.00 1.00 C ATOM 38 C PHE A 4 1.313 -0.191 -0.434 1.00 1.00 C ATOM 39 O PHE A 4 2.395 0.317 -0.653 1.00 1.00 O ATOM 40 CB PHE A 4 -0.123 0.383 1.552 1.00 1.00 C ATOM 41 CG PHE A 4 -0.625 -1.028 1.740 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.284 -2.081 1.890 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.002 -1.283 1.764 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.181 -3.390 2.061 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.468 -2.592 1.937 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.558 -3.644 2.085 1.00 1.00 C ATOM 0 H PHE A 4 -1.467 -0.704 -0.366 1.00 1.00 H new ATOM 0 HA PHE A 4 0.375 1.686 -0.126 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.796 0.532 2.119 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.854 1.095 1.936 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.346 -1.884 1.874 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.704 -0.470 1.649 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.521 -4.203 2.174 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.530 -2.789 1.956 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.918 -4.654 2.218 1.00 1.00 H new ATOM 56 N MET A 5 1.115 -1.468 -0.618 1.00 1.00 N ATOM 57 CA MET A 5 2.225 -2.332 -1.104 1.00 1.00 C ATOM 58 C MET A 5 2.501 -2.057 -2.584 1.00 1.00 C ATOM 59 O MET A 5 1.868 -1.168 -3.130 1.00 1.00 O ATOM 60 CB MET A 5 1.725 -3.763 -0.907 1.00 1.00 C ATOM 61 CG MET A 5 0.400 -3.948 -1.648 1.00 1.00 C ATOM 62 SD MET A 5 0.655 -5.017 -3.085 1.00 1.00 S ATOM 63 CE MET A 5 0.089 -3.844 -4.342 1.00 1.00 C ATOM 64 OXT MET A 5 3.341 -2.740 -3.147 1.00 1.00 O ATOM 0 H MET A 5 0.231 -1.949 -0.452 1.00 1.00 H new ATOM 0 HA MET A 5 3.157 -2.148 -0.570 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.464 -4.472 -1.280 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.592 -3.970 0.155 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.343 -4.387 -0.982 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.011 -2.981 -1.966 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.824 -4.219 -4.804 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.110 -2.879 -3.876 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.860 -3.727 -5.104 1.00 1.00 H new TER 74 MET A 5