USER MOD reduce.3.24.130724 H: found=0, std=0, add=43, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 9 SER OG : rot 36:sc= 0.0282 USER MOD ----------------------------------------------------------------- ATOM 42 N PHE A 4 -2.127 1.099 0.994 1.00 0.00 N ATOM 43 CA PHE A 4 -1.360 2.245 0.445 1.00 0.00 C ATOM 44 C PHE A 4 0.096 1.804 0.241 1.00 0.00 C ATOM 45 O PHE A 4 0.361 0.860 -0.478 1.00 0.00 O ATOM 46 CB PHE A 4 -1.469 3.349 1.516 1.00 0.00 C ATOM 47 CG PHE A 4 -2.818 3.298 2.203 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.982 3.617 1.493 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.901 2.933 3.555 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.227 3.573 2.133 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.147 2.889 4.192 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.309 3.209 3.482 1.00 0.00 C ATOM 0 HA PHE A 4 -1.733 2.599 -0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.675 3.227 2.253 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.327 4.326 1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.920 3.897 0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.004 2.686 4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.124 3.820 1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.211 2.608 5.233 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.269 3.175 3.975 1.00 0.00 H new ATOM 62 N GLY A 5 1.039 2.455 0.866 1.00 0.00 N ATOM 63 CA GLY A 5 2.455 2.040 0.697 1.00 0.00 C ATOM 64 C GLY A 5 2.898 1.202 1.900 1.00 0.00 C ATOM 65 O GLY A 5 4.024 0.750 1.968 1.00 0.00 O ATOM 0 H GLY A 5 0.888 3.253 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.567 1.463 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.092 2.919 0.600 1.00 0.00 H new ATOM 69 N ALA A 6 2.026 0.991 2.854 1.00 0.00 N ATOM 70 CA ALA A 6 2.401 0.190 4.039 1.00 0.00 C ATOM 71 C ALA A 6 2.235 -1.292 3.750 1.00 0.00 C ATOM 72 O ALA A 6 2.950 -2.135 4.255 1.00 0.00 O ATOM 73 CB ALA A 6 1.444 0.635 5.140 1.00 0.00 C ATOM 0 H ALA A 6 1.069 1.344 2.855 1.00 0.00 H new ATOM 0 HA ALA A 6 3.443 0.340 4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.660 0.083 6.055 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.569 1.702 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.417 0.438 4.831 1.00 0.00 H new ATOM 79 N ILE A 7 1.292 -1.590 2.933 1.00 0.00 N ATOM 80 CA ILE A 7 1.007 -2.978 2.547 1.00 0.00 C ATOM 81 C ILE A 7 1.776 -3.322 1.265 1.00 0.00 C ATOM 82 O ILE A 7 1.908 -4.468 0.883 1.00 0.00 O ATOM 83 CB ILE A 7 -0.512 -3.010 2.397 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.875 -3.322 0.979 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.129 -1.692 2.814 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.586 -4.801 0.778 1.00 0.00 C ATOM 0 H ILE A 7 0.680 -0.900 2.497 1.00 0.00 H new ATOM 0 HA ILE A 7 1.329 -3.730 3.268 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.905 -3.789 3.051 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.926 -3.102 0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.292 -2.715 0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.211 -1.744 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.886 -1.491 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.734 -0.891 2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.834 -5.084 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.471 -4.993 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.188 -5.387 1.473 1.00 0.00 H new ATOM 98 N LEU A 8 2.309 -2.328 0.622 1.00 0.00 N ATOM 99 CA LEU A 8 3.089 -2.561 -0.621 1.00 0.00 C ATOM 100 C LEU A 8 4.574 -2.766 -0.267 1.00 0.00 C ATOM 101 O LEU A 8 5.376 -3.165 -1.086 1.00 0.00 O ATOM 102 CB LEU A 8 2.754 -1.318 -1.484 1.00 0.00 C ATOM 103 CG LEU A 8 4.000 -0.579 -1.931 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.795 -0.182 -0.692 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.814 -1.496 -2.851 1.00 0.00 C ATOM 0 H LEU A 8 2.237 -1.351 0.907 1.00 0.00 H new ATOM 0 HA LEU A 8 2.845 -3.465 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.184 -1.629 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.118 -0.642 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 8 3.748 0.324 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.696 0.352 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.185 0.464 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.072 -1.077 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.714 -0.976 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.095 -2.399 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.213 -1.766 -3.719 1.00 0.00 H new ATOM 117 N SER A 9 4.928 -2.539 0.967 1.00 0.00 N ATOM 118 CA SER A 9 6.342 -2.746 1.402 1.00 0.00 C ATOM 119 C SER A 9 6.383 -3.187 2.867 1.00 0.00 C ATOM 120 O SER A 9 6.722 -4.313 3.176 1.00 0.00 O ATOM 121 CB SER A 9 7.020 -1.386 1.239 1.00 0.00 C ATOM 122 OG SER A 9 7.737 -1.363 0.012 1.00 0.00 O ATOM 0 H SER A 9 4.296 -2.217 1.700 1.00 0.00 H new ATOM 0 HA SER A 9 6.840 -3.520 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.274 -0.591 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.697 -1.202 2.073 1.00 0.00 H new ATOM 0 HG SER A 9 7.244 -1.872 -0.665 1.00 0.00 H new