USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 hydrogens (4 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 NoAdj-H: A 3 DAL HB1 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 SER C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 176:sc= -0.323! (180deg=-0.432!) USER MOD Single : A 2 SER OG : rot 180:sc= -0.115 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.864 5.941 -2.385 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.597 6.724 -2.412 1.00 0.00 C ATOM 3 C PHE A 1 10.120 6.968 -0.983 1.00 0.00 C ATOM 4 O PHE A 1 9.908 6.024 -0.222 1.00 0.00 O ATOM 5 CB PHE A 1 9.533 5.941 -3.185 1.00 0.00 C ATOM 6 CG PHE A 1 9.058 4.779 -2.345 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.962 3.786 -1.948 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.713 4.695 -1.963 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.521 2.710 -1.168 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.273 3.619 -1.183 1.00 0.00 C ATOM 11 CZ PHE A 1 8.177 2.626 -0.785 1.00 0.00 C ATOM 0 H1 PHE A 1 12.154 5.716 -3.358 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.608 6.501 -1.923 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.715 5.058 -1.855 1.00 0.00 H new ATOM 0 HA PHE A 1 10.769 7.682 -2.903 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.695 6.592 -3.433 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.945 5.579 -4.127 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.999 3.850 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.016 5.460 -2.270 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.218 1.944 -0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.236 3.555 -0.888 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.838 1.796 -0.183 1.00 0.00 H new ATOM 23 N SER A 2 9.948 8.236 -0.623 1.00 0.00 N ATOM 24 CA SER A 2 9.489 8.577 0.718 1.00 0.00 C ATOM 25 C SER A 2 8.119 7.961 0.976 1.00 0.00 C ATOM 26 O SER A 2 7.399 7.616 0.039 1.00 0.00 O ATOM 27 CB SER A 2 9.409 10.096 0.877 1.00 0.00 C ATOM 28 OG SER A 2 8.905 10.406 2.170 1.00 0.00 O ATOM 0 H SER A 2 10.117 9.036 -1.233 1.00 0.00 H new ATOM 0 HA SER A 2 10.201 8.180 1.441 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.395 10.540 0.742 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.761 10.520 0.110 1.00 0.00 H new ATOM 0 HG SER A 2 8.854 11.379 2.277 1.00 0.00 H new HETATM 34 N DAL A 3 7.766 7.819 2.248 1.00 0.00 N HETATM 35 CA DAL A 3 6.479 7.235 2.605 1.00 0.00 C HETATM 36 CB DAL A 3 6.321 7.202 4.125 1.00 0.00 C HETATM 37 C DAL A 3 6.369 5.819 2.050 1.00 0.00 C HETATM 38 O DAL A 3 6.937 5.510 1.003 1.00 0.00 O HETATM 0 HB3 DAL A 3 7.119 6.601 4.561 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.374 8.217 4.518 1.00 0.00 H new HETATM 0 HA DAL A 3 5.688 7.849 2.174 1.00 0.00 H new HETATM 0 H DAL A 3 8.404 8.132 2.979 1.00 0.00 H new ATOM 43 N LEU A 4 5.638 4.962 2.755 1.00 0.00 N ATOM 44 CA LEU A 4 5.471 3.584 2.312 1.00 0.00 C ATOM 45 C LEU A 4 4.008 3.279 2.022 1.00 0.00 C ATOM 46 O LEU A 4 3.624 3.104 0.866 1.00 0.00 O ATOM 47 CB LEU A 4 6.020 2.616 3.370 1.00 0.00 C ATOM 48 CG LEU A 4 7.448 2.217 3.002 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.279 3.475 2.740 1.00 0.00 C ATOM 50 CD2 LEU A 4 8.068 1.431 4.158 1.00 0.00 C ATOM 0 H LEU A 4 5.158 5.194 3.624 1.00 0.00 H new ATOM 0 HA LEU A 4 6.034 3.452 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.004 3.087 4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.388 1.730 3.431 1.00 0.00 H new ATOM 0 HG LEU A 4 7.433 1.598 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.298 3.190 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.837 4.039 1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.295 4.094 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.087 1.145 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.083 2.052 5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.477 0.535 4.347 1.00 0.00 H new ATOM 62 N ALA A 5 3.194 3.208 3.066 1.00 0.00 N ATOM 63 CA ALA A 5 1.786 2.918 2.887 1.00 0.00 C ATOM 64 C ALA A 5 0.951 3.692 3.899 1.00 0.00 C ATOM 65 O ALA A 5 -0.213 4.007 3.652 1.00 0.00 O ATOM 66 CB ALA A 5 1.566 1.418 3.047 1.00 0.00 C ATOM 0 H ALA A 5 3.484 3.346 4.034 1.00 0.00 H new ATOM 0 HA ALA A 5 1.474 3.226 1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.509 1.189 2.914 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.150 0.883 2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.882 1.108 4.043 1.00 0.00 H new ATOM 72 N LEU A 6 1.558 3.997 5.043 1.00 0.00 N ATOM 73 CA LEU A 6 0.866 4.736 6.090 1.00 0.00 C ATOM 74 C LEU A 6 1.857 5.552 6.915 1.00 0.00 C ATOM 75 O LEU A 6 2.105 5.247 8.081 1.00 0.00 O ATOM 76 CB LEU A 6 0.116 3.767 7.005 1.00 0.00 C ATOM 77 CG LEU A 6 1.055 2.634 7.429 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.444 1.878 8.610 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.260 1.667 6.259 1.00 0.00 C ATOM 0 H LEU A 6 2.521 3.745 5.266 1.00 0.00 H new ATOM 0 HA LEU A 6 0.155 5.415 5.619 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.255 4.294 7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.752 3.359 6.487 1.00 0.00 H new ATOM 0 HG LEU A 6 2.016 3.056 7.723 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.113 1.072 8.911 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.302 2.563 9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.519 1.460 8.316 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.929 0.862 6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.299 1.247 5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.698 2.203 5.417 1.00 0.00 H new ATOM 91 N CYS A 7 2.421 6.589 6.304 1.00 0.00 N ATOM 92 CA CYS A 7 3.385 7.438 6.995 1.00 0.00 C ATOM 93 C CYS A 7 2.947 8.899 6.946 1.00 0.00 C ATOM 94 O CYS A 7 2.534 9.468 7.956 1.00 0.00 O ATOM 95 CB CYS A 7 4.759 7.298 6.342 1.00 0.00 C ATOM 96 SG CYS A 7 4.562 7.253 4.544 1.00 0.00 S ATOM 0 H CYS A 7 2.229 6.860 5.340 1.00 0.00 H new ATOM 0 HA CYS A 7 3.439 7.121 8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.398 8.133 6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.249 6.388 6.689 1.00 0.00 H new ATOM 101 N ALA A 8 3.041 9.499 5.764 1.00 0.00 N ATOM 102 CA ALA A 8 2.653 10.894 5.593 1.00 0.00 C ATOM 103 C ALA A 8 1.148 11.058 5.773 1.00 0.00 C ATOM 104 O ALA A 8 0.725 11.287 6.895 1.00 0.00 O ATOM 105 CB ALA A 8 3.059 11.381 4.201 1.00 0.00 C ATOM 106 OXT ALA A 8 0.438 10.952 4.786 1.00 0.00 O ATOM 0 H ALA A 8 3.380 9.045 4.916 1.00 0.00 H new ATOM 0 HA ALA A 8 3.164 11.489 6.350 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.766 12.424 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.139 11.292 4.085 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.562 10.775 3.444 1.00 0.00 H new TER 112 ALA A 8