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+ 169:sc= 0.209 (180deg=0.11) 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 1.140 3.709 2.618 1.00 0.00 N ATOM 2 CA TYR A 1 0.478 3.311 1.348 1.00 0.00 C ATOM 3 C TYR A 1 1.452 3.362 0.176 1.00 0.00 C ATOM 4 O TYR A 1 2.603 3.772 0.328 1.00 0.00 O ATOM 5 CB TYR A 1 -0.698 4.256 1.094 1.00 0.00 C ATOM 6 CG TYR A 1 -1.731 3.702 0.140 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.609 2.701 0.537 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.825 4.179 -1.161 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.551 2.192 -0.336 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.764 3.675 -2.040 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.625 2.682 -1.623 1.00 0.00 C ATOM 12 OH TYR A 1 -4.562 2.178 -2.495 1.00 0.00 O ATOM 0 H1 TYR A 1 0.421 3.845 3.357 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.802 2.963 2.913 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.661 4.597 2.474 1.00 0.00 H new ATOM 0 HA TYR A 1 0.125 2.284 1.438 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.180 4.484 2.044 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.317 5.196 0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.554 2.315 1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.153 4.957 -1.491 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.226 1.414 -0.012 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.823 4.057 -3.049 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.481 2.632 -3.360 1.00 0.00 H new ATOM 24 N GLY A 2 0.980 2.947 -0.995 1.00 0.00 N ATOM 25 CA GLY A 2 1.811 2.954 -2.180 1.00 0.00 C ATOM 26 C GLY A 2 1.477 1.821 -3.132 1.00 0.00 C ATOM 27 O GLY A 2 1.815 1.877 -4.315 1.00 0.00 O ATOM 0 H GLY A 2 0.031 2.604 -1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.692 3.906 -2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.858 2.880 -1.886 1.00 0.00 H new ATOM 31 N GLY A 3 0.807 0.794 -2.619 1.00 0.00 N ATOM 32 CA GLY A 3 0.435 -0.338 -3.448 1.00 0.00 C ATOM 33 C GLY A 3 1.111 -1.624 -3.020 1.00 0.00 C ATOM 34 O GLY A 3 1.270 -2.546 -3.821 1.00 0.00 O ATOM 0 H GLY A 3 0.515 0.725 -1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.646 -0.471 -3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.694 -0.124 -4.485 1.00 0.00 H new ATOM 38 N PHE A 4 1.505 -1.692 -1.753 1.00 0.00 N ATOM 39 CA PHE A 4 2.161 -2.881 -1.221 1.00 0.00 C ATOM 40 C PHE A 4 1.128 -3.886 -0.729 1.00 0.00 C ATOM 41 O PHE A 4 1.303 -5.096 -0.873 1.00 0.00 O ATOM 42 CB PHE A 4 3.107 -2.510 -0.079 1.00 0.00 C ATOM 43 CG PHE A 4 2.559 -1.467 0.854 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.583 -1.792 1.782 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.023 -0.163 0.802 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.079 -0.833 2.641 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.523 0.800 1.657 1.00 0.00 C ATOM 48 CZ PHE A 4 1.550 0.465 2.579 1.00 0.00 C ATOM 0 H PHE A 4 1.382 -0.939 -1.076 1.00 0.00 H new ATOM 0 HA PHE A 4 2.741 -3.334 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.340 -3.408 0.493 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.045 -2.149 -0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.212 -2.805 1.835 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.785 0.104 0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.318 -1.098 3.360 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.892 1.814 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.158 1.216 3.250 1.00 0.00 H new ATOM 58 N MET A 5 0.053 -3.371 -0.149 1.00 0.00 N ATOM 59 CA MET A 5 -1.018 -4.215 0.370 1.00 0.00 C ATOM 60 C MET A 5 -1.872 -4.767 -0.767 1.00 0.00 C ATOM 61 O MET A 5 -1.361 -4.853 -1.902 1.00 0.00 O ATOM 62 CB MET A 5 -1.893 -3.422 1.343 1.00 0.00 C ATOM 63 CG MET A 5 -2.425 -2.123 0.763 1.00 0.00 C ATOM 64 SD MET A 5 -3.762 -1.418 1.748 1.00 0.00 S ATOM 65 CE MET A 5 -2.833 -0.501 2.973 1.00 0.00 C ATOM 66 OXT MET A 5 -3.047 -5.110 -0.510 1.00 0.00 O ATOM 0 H MET A 5 -0.102 -2.371 -0.025 1.00 0.00 H new ATOM 0 HA MET A 5 -0.565 -5.053 0.900 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.734 -4.043 1.652 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.315 -3.200 2.240 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.611 -1.401 0.692 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.782 -2.302 -0.251 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.522 -0.007 3.658 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.194 -1.185 3.532 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.216 0.248 2.476 1.00 0.00 H new TER 76 MET A 5