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= 0.0642 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 170:sc= 0 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.934 3.747 2.685 1.00 0.00 N ATOM 2 CA TYR A 1 0.334 3.308 1.398 1.00 0.00 C ATOM 3 C TYR A 1 1.351 3.381 0.262 1.00 0.00 C ATOM 4 O TYR A 1 2.482 3.829 0.454 1.00 0.00 O ATOM 5 CB TYR A 1 -0.865 4.208 1.091 1.00 0.00 C ATOM 6 CG TYR A 1 -1.826 3.625 0.078 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.679 2.581 0.417 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.874 4.117 -1.220 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.552 2.046 -0.510 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.744 3.588 -2.151 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.581 2.552 -1.793 1.00 0.00 C ATOM 12 OH TYR A 1 -4.449 2.022 -2.719 1.00 0.00 O ATOM 0 H1 TYR A 1 0.721 3.047 3.424 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.965 3.833 2.576 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.536 4.669 2.957 1.00 0.00 H new ATOM 0 HA TYR A 1 0.015 2.270 1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.405 4.406 2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.502 5.167 0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.659 2.182 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.219 4.927 -1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.209 1.235 -0.232 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.769 3.983 -3.156 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.344 2.492 -3.572 1.00 0.00 H new ATOM 24 N GLY A 2 0.937 2.940 -0.921 1.00 0.00 N ATOM 25 CA GLY A 2 1.812 2.962 -2.075 1.00 0.00 C ATOM 26 C GLY A 2 1.499 1.858 -3.068 1.00 0.00 C ATOM 27 O GLY A 2 1.860 1.951 -4.242 1.00 0.00 O ATOM 0 H GLY A 2 0.005 2.566 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.726 3.928 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.846 2.865 -1.744 1.00 0.00 H new ATOM 31 N GLY A 3 0.823 0.812 -2.601 1.00 0.00 N ATOM 32 CA GLY A 3 0.471 -0.297 -3.472 1.00 0.00 C ATOM 33 C GLY A 3 1.142 -1.595 -3.069 1.00 0.00 C ATOM 34 O GLY A 3 1.308 -2.497 -3.889 1.00 0.00 O ATOM 0 H GLY A 3 0.512 0.712 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.610 -0.433 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.750 -0.051 -4.497 1.00 0.00 H new ATOM 38 N PHE A 4 1.521 -1.691 -1.800 1.00 0.00 N ATOM 39 CA PHE A 4 2.171 -2.891 -1.286 1.00 0.00 C ATOM 40 C PHE A 4 1.133 -3.899 -0.811 1.00 0.00 C ATOM 41 O PHE A 4 1.305 -5.108 -0.965 1.00 0.00 O ATOM 42 CB PHE A 4 3.114 -2.537 -0.135 1.00 0.00 C ATOM 43 CG PHE A 4 2.556 -1.514 0.814 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.569 -1.860 1.724 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.016 -0.208 0.794 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.052 -0.922 2.595 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.502 0.736 1.663 1.00 0.00 C ATOM 48 CZ PHE A 4 1.519 0.379 2.565 1.00 0.00 C ATOM 0 H PHE A 4 1.390 -0.953 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 4 2.751 -3.336 -2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.350 -3.444 0.421 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.051 -2.163 -0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.200 -2.875 1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.785 0.076 0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.283 -1.204 3.299 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.869 1.752 1.637 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.116 1.114 3.245 1.00 0.00 H new ATOM 58 N MET A 5 0.056 -3.386 -0.233 1.00 0.00 N ATOM 59 CA MET A 5 -1.023 -4.229 0.271 1.00 0.00 C ATOM 60 C MET A 5 -2.026 -4.548 -0.835 1.00 0.00 C ATOM 61 O MET A 5 -3.029 -3.814 -0.953 1.00 0.00 O ATOM 62 CB MET A 5 -1.734 -3.544 1.440 1.00 0.00 C ATOM 63 CG MET A 5 -2.077 -2.087 1.175 1.00 0.00 C ATOM 64 SD MET A 5 -3.372 -1.468 2.266 1.00 0.00 S ATOM 65 CE MET A 5 -2.463 -0.252 3.216 1.00 0.00 C ATOM 66 OXT MET A 5 -1.798 -5.528 -1.575 1.00 0.00 O ATOM 0 H MET A 5 -0.096 -2.386 -0.100 1.00 0.00 H new ATOM 0 HA MET A 5 -0.585 -5.164 0.621 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.651 -4.089 1.666 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.101 -3.604 2.325 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.181 -1.479 1.299 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.397 -1.976 0.139 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.159 0.341 3.809 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.762 -0.758 3.879 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.914 0.402 2.539 1.00 0.00 H new TER 76 MET A 5