USER MOD reduce.3.24.130724 H: found=0, std=0, add=40, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 hydrogens (6 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 1 DAL HB3 : A 1 DAL CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 1 DAL HB1 : A 1 DAL CB : A 5 CYS SG :(H bumps) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 5.624 5.133 1.102 1.00 0.00 N1+ HETATM 2 CA DAL A 1 4.436 5.594 1.877 1.00 0.00 C HETATM 3 CB DAL A 1 4.454 7.120 1.963 1.00 0.00 C HETATM 4 C DAL A 1 4.480 4.988 3.274 1.00 0.00 C HETATM 5 O DAL A 1 5.506 5.045 3.951 1.00 0.00 O HETATM 0 HB2 DAL A 1 4.421 7.541 0.958 1.00 0.00 H new HETATM 0 HA DAL A 1 3.520 5.275 1.380 1.00 0.00 H new HETATM 0 H2 DAL A 1 5.775 4.137 0.944 1.00 0.00 H new HETATM 0 H DAL A 1 6.286 5.814 0.730 1.00 0.00 H new ATOM 12 N LEU A 2 3.357 4.412 3.697 1.00 0.00 N ATOM 13 CA LEU A 2 3.266 3.794 5.020 1.00 0.00 C ATOM 14 C LEU A 2 4.653 3.422 5.531 1.00 0.00 C ATOM 15 O LEU A 2 4.963 3.604 6.710 1.00 0.00 O ATOM 16 CB LEU A 2 2.395 2.533 4.954 1.00 0.00 C ATOM 17 CG LEU A 2 0.909 2.911 4.971 1.00 0.00 C ATOM 18 CD1 LEU A 2 0.404 3.072 3.536 1.00 0.00 C ATOM 19 CD2 LEU A 2 0.112 1.802 5.663 1.00 0.00 C ATOM 0 H LEU A 2 2.500 4.360 3.146 1.00 0.00 H new ATOM 0 HA LEU A 2 2.814 4.513 5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.624 1.972 4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.621 1.882 5.798 1.00 0.00 H new ATOM 0 HG LEU A 2 0.781 3.850 5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.652 3.341 3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.972 3.857 3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.532 2.133 2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.945 2.068 5.677 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.244 0.866 5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.469 1.681 6.686 1.00 0.00 H new ATOM 31 N SER A 3 5.485 2.901 4.637 1.00 0.00 N ATOM 32 CA SER A 3 6.841 2.507 5.002 1.00 0.00 C ATOM 33 C SER A 3 7.815 3.674 4.830 1.00 0.00 C ATOM 34 O SER A 3 8.664 3.914 5.690 1.00 0.00 O ATOM 35 CB SER A 3 7.290 1.332 4.133 1.00 0.00 C ATOM 36 OG SER A 3 8.544 1.641 3.539 1.00 0.00 O ATOM 0 H SER A 3 5.246 2.742 3.658 1.00 0.00 H new ATOM 0 HA SER A 3 6.840 2.209 6.051 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.373 0.429 4.737 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.548 1.131 3.360 1.00 0.00 H new ATOM 0 HG SER A 3 8.836 0.889 2.982 1.00 0.00 H new ATOM 42 N LEU A 4 7.695 4.391 3.715 1.00 0.00 N ATOM 43 CA LEU A 4 8.579 5.522 3.443 1.00 0.00 C ATOM 44 C LEU A 4 8.108 6.777 4.180 1.00 0.00 C ATOM 45 O LEU A 4 8.920 7.520 4.733 1.00 0.00 O ATOM 46 CB LEU A 4 8.630 5.794 1.937 1.00 0.00 C ATOM 47 CG LEU A 4 9.980 6.417 1.574 1.00 0.00 C ATOM 48 CD1 LEU A 4 10.072 6.589 0.056 1.00 0.00 C ATOM 49 CD2 LEU A 4 10.108 7.785 2.249 1.00 0.00 C ATOM 0 H LEU A 4 7.000 4.211 2.990 1.00 0.00 H new ATOM 0 HA LEU A 4 9.577 5.268 3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.486 4.866 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.820 6.464 1.651 1.00 0.00 H new ATOM 0 HG LEU A 4 10.784 5.765 1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.034 7.033 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.980 5.616 -0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.268 7.241 -0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.069 8.229 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.304 8.436 1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.042 7.665 3.330 1.00 0.00 H new ATOM 61 N CYS A 5 6.798 7.010 4.185 1.00 0.00 N ATOM 62 CA CYS A 5 6.244 8.180 4.858 1.00 0.00 C ATOM 63 C CYS A 5 5.613 7.783 6.188 1.00 0.00 C ATOM 64 O CYS A 5 4.396 7.857 6.356 1.00 0.00 O ATOM 65 CB CYS A 5 5.187 8.845 3.974 1.00 0.00 C ATOM 66 SG CYS A 5 3.874 7.651 3.598 1.00 0.00 S ATOM 0 H CYS A 5 6.107 6.410 3.735 1.00 0.00 H new ATOM 0 HA CYS A 5 7.056 8.883 5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.768 9.714 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.643 9.203 3.051 1.00 0.00 H new ATOM 71 N ALA A 6 6.448 7.361 7.132 1.00 0.00 N ATOM 72 CA ALA A 6 5.958 6.953 8.443 1.00 0.00 C ATOM 73 C ALA A 6 6.463 7.902 9.525 1.00 0.00 C ATOM 74 O ALA A 6 5.865 8.952 9.691 1.00 0.00 O ATOM 75 CB ALA A 6 6.423 5.529 8.752 1.00 0.00 C ATOM 76 OXT ALA A 6 7.440 7.563 10.172 1.00 0.00 O ATOM 0 H ALA A 6 7.459 7.293 7.015 1.00 0.00 H new ATOM 0 HA ALA A 6 4.869 6.985 8.429 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.053 5.230 9.733 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.035 4.847 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.512 5.493 8.748 1.00 0.00 H new TER 82 ALA A 6