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+ -120:sc= 0.0702 (180deg=-0.0093) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -154:sc= -0.172 (180deg=-0.788) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.889 -5.262 0.808 1.00 1.00 N ATOM 2 CA TYR A 1 -5.202 -4.458 -0.409 1.00 1.00 C ATOM 3 C TYR A 1 -3.910 -4.078 -1.138 1.00 1.00 C ATOM 4 O TYR A 1 -2.822 -4.255 -0.627 1.00 1.00 O ATOM 5 CB TYR A 1 -5.911 -3.208 0.113 1.00 1.00 C ATOM 6 CG TYR A 1 -6.667 -2.548 -1.015 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.596 -3.284 -1.759 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.439 -1.199 -1.316 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.298 -2.672 -2.805 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.141 -0.587 -2.361 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.070 -1.324 -3.106 1.00 1.00 C ATOM 12 OH TYR A 1 -8.762 -0.721 -4.137 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.343 -6.195 0.734 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.859 -5.384 0.888 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.246 -4.769 1.651 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.818 -5.008 -1.120 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.597 -3.475 0.917 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.184 -2.513 0.533 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.772 -4.324 -1.527 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.722 -0.631 -0.742 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.015 -3.240 -3.379 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.966 0.453 -2.593 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.486 0.216 -4.212 1.00 1.00 H new ATOM 22 N GLY A 2 -4.021 -3.554 -2.329 1.00 1.00 N ATOM 23 CA GLY A 2 -2.800 -3.164 -3.088 1.00 1.00 C ATOM 24 C GLY A 2 -2.728 -1.639 -3.190 1.00 1.00 C ATOM 25 O GLY A 2 -2.397 -1.093 -4.223 1.00 1.00 O ATOM 0 H GLY A 2 -4.904 -3.380 -2.808 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.910 -3.548 -2.589 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.822 -3.605 -4.084 1.00 1.00 H new ATOM 29 N GLY A 3 -3.037 -0.948 -2.127 1.00 1.00 N ATOM 30 CA GLY A 3 -2.987 0.540 -2.166 1.00 1.00 C ATOM 31 C GLY A 3 -1.724 1.031 -1.455 1.00 1.00 C ATOM 32 O GLY A 3 -1.304 2.158 -1.624 1.00 1.00 O ATOM 0 H GLY A 3 -3.322 -1.350 -1.234 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.993 0.887 -3.199 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.872 0.956 -1.685 1.00 1.00 H new ATOM 36 N PHE A 4 -1.116 0.193 -0.662 1.00 1.00 N ATOM 37 CA PHE A 4 0.118 0.611 0.057 1.00 1.00 C ATOM 38 C PHE A 4 1.323 -0.188 -0.445 1.00 1.00 C ATOM 39 O PHE A 4 2.397 0.344 -0.637 1.00 1.00 O ATOM 40 CB PHE A 4 -0.156 0.302 1.531 1.00 1.00 C ATOM 41 CG PHE A 4 -0.646 -1.120 1.663 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.272 -2.164 1.823 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.019 -1.393 1.625 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.183 -3.483 1.944 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.473 -2.711 1.745 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.554 -3.756 1.904 1.00 1.00 C ATOM 0 H PHE A 4 -1.421 -0.763 -0.481 1.00 1.00 H new ATOM 0 HA PHE A 4 0.350 1.664 -0.102 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.752 0.441 2.118 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.900 0.993 1.926 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.331 -1.953 1.853 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.727 -0.587 1.503 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.525 -4.289 2.068 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.532 -2.923 1.715 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.904 -4.773 1.996 1.00 1.00 H new ATOM 56 N MET A 5 1.152 -1.465 -0.660 1.00 1.00 N ATOM 57 CA MET A 5 2.286 -2.296 -1.147 1.00 1.00 C ATOM 58 C MET A 5 2.667 -1.890 -2.573 1.00 1.00 C ATOM 59 O MET A 5 1.774 -1.541 -3.328 1.00 1.00 O ATOM 60 CB MET A 5 1.764 -3.734 -1.119 1.00 1.00 C ATOM 61 CG MET A 5 0.432 -3.809 -1.867 1.00 1.00 C ATOM 62 SD MET A 5 0.635 -4.809 -3.362 1.00 1.00 S ATOM 63 CE MET A 5 -0.621 -6.052 -2.975 1.00 1.00 C ATOM 64 OXT MET A 5 3.846 -1.933 -2.885 1.00 1.00 O ATOM 0 H MET A 5 0.275 -1.967 -0.519 1.00 1.00 H new ATOM 0 HA MET A 5 3.179 -2.175 -0.534 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.490 -4.404 -1.579 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.633 -4.065 -0.089 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.333 -4.246 -1.226 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.094 -2.807 -2.130 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.377 -6.986 -3.482 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.647 -6.220 -1.898 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.596 -5.701 -3.312 1.00 1.00 H new TER 74 MET A 5