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+ -141:sc=0.000321 (180deg=-0.107) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 143:sc= -0.347 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.787 3.590 2.756 1.00 0.00 N ATOM 2 CA TYR A 1 0.240 3.149 1.447 1.00 0.00 C ATOM 3 C TYR A 1 1.281 3.284 0.339 1.00 0.00 C ATOM 4 O TYR A 1 2.389 3.767 0.568 1.00 0.00 O ATOM 5 CB TYR A 1 -0.988 4.000 1.119 1.00 0.00 C ATOM 6 CG TYR A 1 -1.884 3.395 0.062 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.670 2.284 0.337 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.936 3.934 -1.217 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.484 1.728 -0.632 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.746 3.385 -2.191 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.519 2.283 -1.894 1.00 0.00 C ATOM 12 OH TYR A 1 -4.327 1.731 -2.862 1.00 0.00 O ATOM 0 H1 TYR A 1 0.443 2.958 3.507 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.826 3.558 2.726 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.476 4.563 2.952 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.036 2.097 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.567 4.152 2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.658 4.983 0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.645 1.847 1.324 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.332 4.798 -1.454 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.089 0.864 -0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.774 3.817 -3.181 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.236 2.241 -3.694 1.00 0.00 H new ATOM 24 N GLY A 2 0.911 2.854 -0.861 1.00 0.00 N ATOM 25 CA GLY A 2 1.810 2.931 -1.992 1.00 0.00 C ATOM 26 C GLY A 2 1.540 1.851 -3.022 1.00 0.00 C ATOM 27 O GLY A 2 1.938 1.976 -4.181 1.00 0.00 O ATOM 0 H GLY A 2 -0.002 2.451 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.714 3.910 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.838 2.845 -1.641 1.00 0.00 H new ATOM 31 N GLY A 3 0.859 0.788 -2.603 1.00 0.00 N ATOM 32 CA GLY A 3 0.544 -0.300 -3.510 1.00 0.00 C ATOM 33 C GLY A 3 1.101 -1.634 -3.047 1.00 0.00 C ATOM 34 O GLY A 3 1.025 -2.627 -3.770 1.00 0.00 O ATOM 0 H GLY A 3 0.519 0.661 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.538 -0.380 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.941 -0.069 -4.498 1.00 0.00 H new ATOM 38 N PHE A 4 1.656 -1.663 -1.840 1.00 0.00 N ATOM 39 CA PHE A 4 2.217 -2.893 -1.292 1.00 0.00 C ATOM 40 C PHE A 4 1.108 -3.836 -0.847 1.00 0.00 C ATOM 41 O PHE A 4 1.214 -5.053 -0.994 1.00 0.00 O ATOM 42 CB PHE A 4 3.144 -2.587 -0.111 1.00 0.00 C ATOM 43 CG PHE A 4 2.625 -1.526 0.818 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.708 -1.840 1.808 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.060 -0.215 0.705 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.235 -0.867 2.667 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.590 0.763 1.562 1.00 0.00 C ATOM 48 CZ PHE A 4 1.676 0.436 2.545 1.00 0.00 C ATOM 0 H PHE A 4 1.729 -0.853 -1.225 1.00 0.00 H new ATOM 0 HA PHE A 4 2.798 -3.377 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.307 -3.503 0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.114 -2.274 -0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.359 -2.857 1.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.775 0.046 -0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.520 -1.125 3.434 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.937 1.781 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.307 1.197 3.216 1.00 0.00 H new ATOM 58 N MET A 5 0.044 -3.259 -0.302 1.00 0.00 N ATOM 59 CA MET A 5 -1.093 -4.040 0.169 1.00 0.00 C ATOM 60 C MET A 5 -2.182 -4.115 -0.897 1.00 0.00 C ATOM 61 O MET A 5 -3.071 -3.238 -0.895 1.00 0.00 O ATOM 62 CB MET A 5 -1.660 -3.430 1.453 1.00 0.00 C ATOM 63 CG MET A 5 -1.869 -1.926 1.372 1.00 0.00 C ATOM 64 SD MET A 5 -3.241 -1.359 2.394 1.00 0.00 S ATOM 65 CE MET A 5 -2.521 0.096 3.151 1.00 0.00 C ATOM 66 OXT MET A 5 -2.136 -5.049 -1.725 1.00 0.00 O ATOM 0 H MET A 5 -0.055 -2.252 -0.175 1.00 0.00 H new ATOM 0 HA MET A 5 -0.745 -5.052 0.378 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.612 -3.909 1.683 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.984 -3.650 2.279 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.956 -1.419 1.683 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.053 -1.644 0.335 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.281 0.872 3.243 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.141 -0.159 4.140 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.702 0.461 2.531 1.00 0.00 H new TER 76 MET A 5