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 Set 1.1: A 1 TYR OH : rot -39:sc= 0.158 USER MOD Set 1.2: A 5 MET CE :methyl 139:sc= -2.79 (180deg=-7.62!) USER MOD Single : A 1 TYR N :NH3+ -131:sc= 0.0825 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.552 5.143 -1.625 1.00 0.00 N ATOM 2 CA TYR A 1 1.458 4.260 -1.142 1.00 0.00 C ATOM 3 C TYR A 1 0.828 3.481 -2.292 1.00 0.00 C ATOM 4 O TYR A 1 1.201 3.654 -3.452 1.00 0.00 O ATOM 5 CB TYR A 1 0.404 5.125 -0.448 1.00 0.00 C ATOM 6 CG TYR A 1 -0.518 4.344 0.460 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.013 3.563 1.490 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.896 4.381 0.279 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.852 2.841 2.317 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.742 3.663 1.101 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.216 2.895 2.118 1.00 0.00 C ATOM 12 OH TYR A 1 -3.057 2.177 2.938 1.00 0.00 O ATOM 0 H1 TYR A 1 3.396 5.006 -1.033 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.779 4.906 -2.612 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.247 6.136 -1.569 1.00 0.00 H new ATOM 0 HA TYR A 1 1.868 3.533 -0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.906 5.897 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.192 5.635 -1.205 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.054 3.519 1.648 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -2.311 4.981 -0.517 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.443 2.238 3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.810 3.703 0.948 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.656 1.305 3.135 1.00 0.00 H new ATOM 24 N GLY A 2 -0.130 2.621 -1.960 1.00 0.00 N ATOM 25 CA GLY A 2 -0.797 1.824 -2.971 1.00 0.00 C ATOM 26 C GLY A 2 0.106 0.757 -3.561 1.00 0.00 C ATOM 27 O GLY A 2 -0.211 0.174 -4.597 1.00 0.00 O ATOM 0 H GLY A 2 -0.456 2.462 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.676 1.350 -2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.151 2.477 -3.769 1.00 0.00 H new ATOM 31 N GLY A 3 1.234 0.500 -2.903 1.00 0.00 N ATOM 32 CA GLY A 3 2.163 -0.504 -3.393 1.00 0.00 C ATOM 33 C GLY A 3 2.547 -1.526 -2.340 1.00 0.00 C ATOM 34 O GLY A 3 3.063 -2.594 -2.666 1.00 0.00 O ATOM 0 H GLY A 3 1.520 0.967 -2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.717 -1.019 -4.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.064 -0.010 -3.756 1.00 0.00 H new ATOM 38 N PHE A 4 2.287 -1.209 -1.077 1.00 0.00 N ATOM 39 CA PHE A 4 2.604 -2.119 0.013 1.00 0.00 C ATOM 40 C PHE A 4 1.682 -3.328 -0.036 1.00 0.00 C ATOM 41 O PHE A 4 2.077 -4.449 0.285 1.00 0.00 O ATOM 42 CB PHE A 4 2.458 -1.399 1.355 1.00 0.00 C ATOM 43 CG PHE A 4 1.050 -1.366 1.885 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.164 -0.384 1.472 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.616 -2.316 2.795 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.129 -0.351 1.957 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.676 -2.287 3.284 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.551 -1.303 2.864 1.00 0.00 C ATOM 0 H PHE A 4 1.859 -0.331 -0.785 1.00 0.00 H new ATOM 0 HA PHE A 4 3.635 -2.457 -0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.100 -1.887 2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.818 -0.376 1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.488 0.364 0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.295 -3.088 3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.810 0.419 1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.002 -3.033 3.994 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.562 -1.279 3.244 1.00 0.00 H new ATOM 58 N MET A 5 0.450 -3.074 -0.447 1.00 0.00 N ATOM 59 CA MET A 5 -0.559 -4.121 -0.553 1.00 0.00 C ATOM 60 C MET A 5 -0.847 -4.453 -2.013 1.00 0.00 C ATOM 61 O MET A 5 -1.074 -5.642 -2.316 1.00 0.00 O ATOM 62 CB MET A 5 -1.850 -3.687 0.146 1.00 0.00 C ATOM 63 CG MET A 5 -2.467 -2.428 -0.441 1.00 0.00 C ATOM 64 SD MET A 5 -4.141 -2.133 0.160 1.00 0.00 S ATOM 65 CE MET A 5 -3.998 -0.446 0.747 1.00 0.00 C ATOM 66 OXT MET A 5 -0.845 -3.518 -2.843 1.00 0.00 O ATOM 0 H MET A 5 0.121 -2.146 -0.715 1.00 0.00 H new ATOM 0 HA MET A 5 -0.171 -5.015 -0.065 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.575 -4.498 0.087 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.643 -3.521 1.203 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.840 -1.571 -0.194 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.484 -2.508 -1.528 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.893 0.112 0.471 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.890 -0.446 1.832 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.124 0.024 0.295 1.00 0.00 H new TER 76 MET A 5