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+ -135:sc= 0.0393 (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 3.047 3.880 0.252 1.00 0.00 N ATOM 2 CA TYR A 1 1.666 3.461 -0.104 1.00 0.00 C ATOM 3 C TYR A 1 1.519 3.265 -1.609 1.00 0.00 C ATOM 4 O TYR A 1 2.401 3.635 -2.383 1.00 0.00 O ATOM 5 CB TYR A 1 0.691 4.535 0.381 1.00 0.00 C ATOM 6 CG TYR A 1 -0.633 3.984 0.860 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.802 3.572 2.176 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.714 3.878 -0.005 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.012 3.069 2.616 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.927 3.377 0.427 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.071 2.974 1.738 1.00 0.00 C ATOM 12 OH TYR A 1 -4.277 2.473 2.172 1.00 0.00 O ATOM 0 H1 TYR A 1 3.375 3.333 1.073 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.681 3.708 -0.554 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.053 4.893 0.487 1.00 0.00 H new ATOM 0 HA TYR A 1 1.448 2.507 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.156 5.095 1.192 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.509 5.240 -0.430 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.025 3.646 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.605 4.192 -1.032 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.127 2.752 3.642 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.758 3.301 -0.258 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.918 2.474 1.430 1.00 0.00 H new ATOM 24 N GLY A 2 0.396 2.683 -2.016 1.00 0.00 N ATOM 25 CA GLY A 2 0.148 2.452 -3.426 1.00 0.00 C ATOM 26 C GLY A 2 0.902 1.253 -3.968 1.00 0.00 C ATOM 27 O GLY A 2 1.705 1.384 -4.892 1.00 0.00 O ATOM 0 H GLY A 2 -0.347 2.367 -1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.921 2.304 -3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.433 3.340 -3.990 1.00 0.00 H new ATOM 31 N GLY A 3 0.639 0.081 -3.399 1.00 0.00 N ATOM 32 CA GLY A 3 1.305 -1.128 -3.853 1.00 0.00 C ATOM 33 C GLY A 3 1.943 -1.918 -2.727 1.00 0.00 C ATOM 34 O GLY A 3 2.479 -3.004 -2.951 1.00 0.00 O ATOM 0 H GLY A 3 -0.021 -0.054 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.583 -1.761 -4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.071 -0.861 -4.581 1.00 0.00 H new ATOM 38 N PHE A 4 1.879 -1.384 -1.514 1.00 0.00 N ATOM 39 CA PHE A 4 2.448 -2.060 -0.355 1.00 0.00 C ATOM 40 C PHE A 4 1.630 -3.295 -0.015 1.00 0.00 C ATOM 41 O PHE A 4 2.168 -4.333 0.370 1.00 0.00 O ATOM 42 CB PHE A 4 2.478 -1.114 0.845 1.00 0.00 C ATOM 43 CG PHE A 4 1.116 -0.735 1.356 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.380 0.262 0.735 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.572 -1.374 2.459 1.00 0.00 C ATOM 46 CE1 PHE A 4 -0.872 0.614 1.205 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.678 -1.027 2.933 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.401 -0.031 2.305 1.00 0.00 C ATOM 0 H PHE A 4 1.440 -0.487 -1.307 1.00 0.00 H new ATOM 0 HA PHE A 4 3.467 -2.363 -0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.040 -1.584 1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.016 -0.208 0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.789 0.770 -0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.133 -2.153 2.954 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.435 1.393 0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.090 -1.534 3.793 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.378 0.242 2.674 1.00 0.00 H new ATOM 58 N MET A 5 0.322 -3.161 -0.164 1.00 0.00 N ATOM 59 CA MET A 5 -0.604 -4.252 0.118 1.00 0.00 C ATOM 60 C MET A 5 -0.773 -5.151 -1.103 1.00 0.00 C ATOM 61 O MET A 5 -0.820 -4.616 -2.230 1.00 0.00 O ATOM 62 CB MET A 5 -1.963 -3.697 0.549 1.00 0.00 C ATOM 63 CG MET A 5 -2.489 -2.596 -0.360 1.00 0.00 C ATOM 64 SD MET A 5 -4.213 -2.188 -0.032 1.00 0.00 S ATOM 65 CE MET A 5 -4.355 -0.618 -0.883 1.00 0.00 C ATOM 66 OXT MET A 5 -0.855 -6.384 -0.921 1.00 0.00 O ATOM 0 H MET A 5 -0.127 -2.302 -0.481 1.00 0.00 H new ATOM 0 HA MET A 5 -0.188 -4.847 0.931 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.687 -4.512 0.575 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.882 -3.310 1.565 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.878 -1.702 -0.233 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.385 -2.908 -1.399 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.369 -0.234 -0.772 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.649 0.093 -0.454 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.133 -0.756 -1.941 1.00 0.00 H new TER 76 MET A 5