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+ -140:sc= 0.0331 (180deg=0) USER MOD Single : A 1 TYR OH : rot -136:sc= 1.68 USER MOD Single : A 5 MET CE :methyl 136:sc= -2.63! (180deg=-3.57!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.955 5.251 -1.041 1.00 0.00 N ATOM 2 CA TYR A 1 1.779 4.370 -0.814 1.00 0.00 C ATOM 3 C TYR A 1 1.182 3.896 -2.135 1.00 0.00 C ATOM 4 O TYR A 1 1.577 4.355 -3.207 1.00 0.00 O ATOM 5 CB TYR A 1 0.735 5.147 -0.011 1.00 0.00 C ATOM 6 CG TYR A 1 -0.088 4.277 0.912 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.415 3.863 2.139 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.366 3.867 0.556 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.333 3.065 2.984 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.120 3.070 1.396 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.599 2.672 2.608 1.00 0.00 C ATOM 12 OH TYR A 1 -2.347 1.879 3.447 1.00 0.00 O ATOM 0 H1 TYR A 1 3.694 5.031 -0.343 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.327 5.094 -1.999 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.668 6.246 -0.940 1.00 0.00 H new ATOM 0 HA TYR A 1 2.096 3.486 -0.261 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.238 5.913 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.068 5.663 -0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.407 4.170 2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.778 4.176 -0.393 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.073 2.751 3.934 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.113 2.761 1.104 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.771 1.163 2.929 1.00 0.00 H new ATOM 24 N GLY A 2 0.228 2.975 -2.049 1.00 0.00 N ATOM 25 CA GLY A 2 -0.409 2.452 -3.243 1.00 0.00 C ATOM 26 C GLY A 2 0.283 1.213 -3.778 1.00 0.00 C ATOM 27 O GLY A 2 0.062 0.817 -4.922 1.00 0.00 O ATOM 0 H GLY A 2 -0.115 2.581 -1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.450 2.215 -3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.415 3.222 -4.014 1.00 0.00 H new ATOM 31 N GLY A 3 1.122 0.597 -2.950 1.00 0.00 N ATOM 32 CA GLY A 3 1.831 -0.598 -3.367 1.00 0.00 C ATOM 33 C GLY A 3 2.299 -1.435 -2.193 1.00 0.00 C ATOM 34 O GLY A 3 3.277 -2.173 -2.297 1.00 0.00 O ATOM 0 H GLY A 3 1.323 0.905 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.180 -1.200 -4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.692 -0.313 -3.972 1.00 0.00 H new ATOM 38 N PHE A 4 1.591 -1.321 -1.076 1.00 0.00 N ATOM 39 CA PHE A 4 1.926 -2.075 0.124 1.00 0.00 C ATOM 40 C PHE A 4 1.168 -3.392 0.147 1.00 0.00 C ATOM 41 O PHE A 4 1.684 -4.421 0.584 1.00 0.00 O ATOM 42 CB PHE A 4 1.593 -1.257 1.371 1.00 0.00 C ATOM 43 CG PHE A 4 0.120 -1.072 1.618 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.604 -0.130 0.904 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.536 -1.835 2.570 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.956 0.046 1.135 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.887 -1.663 2.805 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.599 -0.722 2.087 1.00 0.00 C ATOM 0 H PHE A 4 0.779 -0.712 -0.977 1.00 0.00 H new ATOM 0 HA PHE A 4 2.995 -2.286 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.036 -1.744 2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.060 -0.276 1.283 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.107 0.473 0.159 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.015 -2.573 3.135 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.509 0.783 0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.386 -2.265 3.550 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.655 -0.587 2.269 1.00 0.00 H new ATOM 58 N MET A 5 -0.064 -3.339 -0.332 1.00 0.00 N ATOM 59 CA MET A 5 -0.923 -4.517 -0.380 1.00 0.00 C ATOM 60 C MET A 5 -0.390 -5.533 -1.385 1.00 0.00 C ATOM 61 O MET A 5 -1.091 -6.534 -1.642 1.00 0.00 O ATOM 62 CB MET A 5 -2.355 -4.123 -0.757 1.00 0.00 C ATOM 63 CG MET A 5 -2.846 -2.859 -0.067 1.00 0.00 C ATOM 64 SD MET A 5 -3.567 -1.673 -1.219 1.00 0.00 S ATOM 65 CE MET A 5 -2.096 -1.053 -2.032 1.00 0.00 C ATOM 66 OXT MET A 5 0.724 -5.319 -1.907 1.00 0.00 O ATOM 0 H MET A 5 -0.496 -2.489 -0.696 1.00 0.00 H new ATOM 0 HA MET A 5 -0.927 -4.970 0.611 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.411 -3.982 -1.836 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.026 -4.945 -0.508 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.588 -3.126 0.686 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.014 -2.390 0.458 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.271 -0.994 -3.106 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.859 -0.061 -1.648 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.261 -1.726 -1.837 1.00 0.00 H new TER 76 MET A 5