USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -121:sc= 0.0806 (180deg=0) 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 -4.863 -5.180 0.840 1.00 1.00 N ATOM 2 CA TYR A 1 -5.163 -4.432 -0.415 1.00 1.00 C ATOM 3 C TYR A 1 -3.864 -4.054 -1.129 1.00 1.00 C ATOM 4 O TYR A 1 -2.781 -4.235 -0.609 1.00 1.00 O ATOM 5 CB TYR A 1 -5.907 -3.176 0.041 1.00 1.00 C ATOM 6 CG TYR A 1 -6.633 -2.566 -1.134 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.516 -3.344 -1.892 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.424 -1.221 -1.465 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.189 -2.778 -2.982 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.098 -0.655 -2.553 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.980 -1.435 -3.312 1.00 1.00 C ATOM 12 OH TYR A 1 -8.643 -0.877 -4.387 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.311 -6.118 0.801 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.834 -5.292 0.940 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.235 -4.653 1.656 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.751 -5.023 -1.117 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.616 -3.427 0.830 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.204 -2.457 0.461 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.678 -4.381 -1.636 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.743 -0.621 -0.880 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.869 -3.378 -3.568 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.938 0.382 -2.807 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.385 0.064 -4.477 1.00 1.00 H new ATOM 22 N GLY A 2 -3.962 -3.528 -2.319 1.00 1.00 N ATOM 23 CA GLY A 2 -2.733 -3.138 -3.065 1.00 1.00 C ATOM 24 C GLY A 2 -2.648 -1.613 -3.142 1.00 1.00 C ATOM 25 O GLY A 2 -2.179 -1.055 -4.114 1.00 1.00 O ATOM 0 H GLY A 2 -4.840 -3.352 -2.807 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.850 -3.538 -2.567 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.753 -3.563 -4.068 1.00 1.00 H new ATOM 29 N GLY A 3 -3.101 -0.932 -2.123 1.00 1.00 N ATOM 30 CA GLY A 3 -3.047 0.557 -2.137 1.00 1.00 C ATOM 31 C GLY A 3 -1.748 1.032 -1.486 1.00 1.00 C ATOM 32 O GLY A 3 -1.299 2.139 -1.709 1.00 1.00 O ATOM 0 H GLY A 3 -3.506 -1.344 -1.282 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.106 0.923 -3.162 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.904 0.967 -1.602 1.00 1.00 H new ATOM 36 N PHE A 4 -1.138 0.206 -0.680 1.00 1.00 N ATOM 37 CA PHE A 4 0.130 0.612 -0.016 1.00 1.00 C ATOM 38 C PHE A 4 1.274 -0.315 -0.439 1.00 1.00 C ATOM 39 O PHE A 4 2.373 0.125 -0.711 1.00 1.00 O ATOM 40 CB PHE A 4 -0.144 0.479 1.482 1.00 1.00 C ATOM 41 CG PHE A 4 -0.785 -0.858 1.762 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.178 -0.990 1.714 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.012 -1.966 2.069 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.773 -2.230 1.974 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.582 -3.206 2.328 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.975 -3.339 2.281 1.00 1.00 C ATOM 0 H PHE A 4 -1.465 -0.733 -0.453 1.00 1.00 H new ATOM 0 HA PHE A 4 0.429 1.625 -0.286 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.787 0.572 2.042 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.798 1.284 1.815 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.794 -0.135 1.476 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.087 -1.864 2.106 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.848 -2.331 1.938 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.034 -4.061 2.564 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.434 -4.296 2.481 1.00 1.00 H new ATOM 56 N MET A 5 1.025 -1.594 -0.494 1.00 1.00 N ATOM 57 CA MET A 5 2.096 -2.546 -0.895 1.00 1.00 C ATOM 58 C MET A 5 2.355 -2.449 -2.401 1.00 1.00 C ATOM 59 O MET A 5 3.504 -2.568 -2.793 1.00 1.00 O ATOM 60 CB MET A 5 1.556 -3.929 -0.531 1.00 1.00 C ATOM 61 CG MET A 5 0.325 -4.241 -1.385 1.00 1.00 C ATOM 62 SD MET A 5 0.812 -5.268 -2.794 1.00 1.00 S ATOM 63 CE MET A 5 -0.497 -6.506 -2.638 1.00 1.00 C ATOM 64 OXT MET A 5 1.400 -2.258 -3.136 1.00 1.00 O ATOM 0 H MET A 5 0.124 -2.021 -0.278 1.00 1.00 H new ATOM 0 HA MET A 5 3.042 -2.335 -0.397 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.325 -4.685 -0.693 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.295 -3.962 0.527 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.425 -4.758 -0.786 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.131 -3.315 -1.736 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.387 -7.253 -3.424 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.425 -6.991 -1.664 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.469 -6.022 -2.731 1.00 1.00 H new TER 74 MET A 5