USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -141:sc= 0.0375 (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 3.222 3.804 0.407 1.00 0.00 N ATOM 2 CA TYR A 1 1.836 3.458 -0.004 1.00 0.00 C ATOM 3 C TYR A 1 1.739 3.268 -1.514 1.00 0.00 C ATOM 4 O TYR A 1 2.672 3.583 -2.251 1.00 0.00 O ATOM 5 CB TYR A 1 0.900 4.582 0.446 1.00 0.00 C ATOM 6 CG TYR A 1 -0.468 4.099 0.875 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.700 3.674 2.177 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.527 4.068 -0.024 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.949 3.231 2.571 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.778 3.628 0.363 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.984 3.210 1.661 1.00 0.00 C ATOM 12 OH TYR A 1 -4.228 2.771 2.049 1.00 0.00 O ATOM 0 H1 TYR A 1 3.452 3.318 1.297 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.889 3.504 -0.333 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.297 4.832 0.544 1.00 0.00 H new ATOM 0 HA TYR A 1 1.549 2.517 0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.363 5.118 1.275 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.784 5.295 -0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.108 3.690 2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.370 4.393 -1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.113 2.903 3.587 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.591 3.611 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.844 2.821 1.289 1.00 0.00 H new ATOM 24 N GLY A 2 0.600 2.753 -1.965 1.00 0.00 N ATOM 25 CA GLY A 2 0.396 2.529 -3.384 1.00 0.00 C ATOM 26 C GLY A 2 1.098 1.282 -3.884 1.00 0.00 C ATOM 27 O GLY A 2 1.997 1.360 -4.721 1.00 0.00 O ATOM 0 H GLY A 2 -0.186 2.487 -1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.672 2.446 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.759 3.393 -3.940 1.00 0.00 H new ATOM 31 N GLY A 3 0.686 0.128 -3.368 1.00 0.00 N ATOM 32 CA GLY A 3 1.290 -1.128 -3.777 1.00 0.00 C ATOM 33 C GLY A 3 1.919 -1.883 -2.621 1.00 0.00 C ATOM 34 O GLY A 3 2.516 -2.941 -2.817 1.00 0.00 O ATOM 0 H GLY A 3 -0.056 0.040 -2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.531 -1.755 -4.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.050 -0.931 -4.533 1.00 0.00 H new ATOM 38 N PHE A 4 1.776 -1.346 -1.415 1.00 0.00 N ATOM 39 CA PHE A 4 2.326 -1.983 -0.225 1.00 0.00 C ATOM 40 C PHE A 4 1.558 -3.256 0.090 1.00 0.00 C ATOM 41 O PHE A 4 2.134 -4.273 0.475 1.00 0.00 O ATOM 42 CB PHE A 4 2.248 -1.027 0.964 1.00 0.00 C ATOM 43 CG PHE A 4 0.842 -0.688 1.373 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.138 0.312 0.721 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.222 -1.374 2.406 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.156 0.622 1.090 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.072 -1.067 2.781 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.762 -0.068 2.121 1.00 0.00 C ATOM 0 H PHE A 4 1.284 -0.471 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 4 3.370 -2.235 -0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.767 -1.473 1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.777 -0.107 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.607 0.856 -0.086 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.756 -2.157 2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.693 1.403 0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.543 -1.607 3.589 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.774 0.173 2.411 1.00 0.00 H new ATOM 58 N MET A 5 0.246 -3.180 -0.081 1.00 0.00 N ATOM 59 CA MET A 5 -0.634 -4.313 0.180 1.00 0.00 C ATOM 60 C MET A 5 -0.754 -5.204 -1.053 1.00 0.00 C ATOM 61 O MET A 5 -0.699 -6.442 -0.895 1.00 0.00 O ATOM 62 CB MET A 5 -2.022 -3.826 0.608 1.00 0.00 C ATOM 63 CG MET A 5 -2.546 -2.663 -0.222 1.00 0.00 C ATOM 64 SD MET A 5 -4.294 -2.830 -0.633 1.00 0.00 S ATOM 65 CE MET A 5 -4.510 -1.448 -1.751 1.00 0.00 C ATOM 66 OXT MET A 5 -0.901 -4.656 -2.165 1.00 0.00 O ATOM 0 H MET A 5 -0.236 -2.340 -0.401 1.00 0.00 H new ATOM 0 HA MET A 5 -0.198 -4.898 0.990 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.725 -4.656 0.539 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.985 -3.526 1.655 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.394 -1.733 0.326 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.966 -2.589 -1.142 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.544 -1.416 -2.094 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.270 -0.520 -1.232 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.847 -1.566 -2.608 1.00 0.00 H new TER 76 MET A 5