USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 3 THR OG1 : rot -18:sc= 0.527 USER MOD Single : A 4 THR OG1 : rot 42:sc= 0.0452 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.190 42.120 151.614 1.00 0.00 N ATOM 22 CA THR A 3 -33.367 42.464 153.019 1.00 0.00 C ATOM 23 C THR A 3 -32.967 41.294 153.912 1.00 0.00 C ATOM 24 O THR A 3 -33.234 41.299 155.114 1.00 0.00 O ATOM 25 CB THR A 3 -34.827 42.837 153.286 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.676 42.005 152.506 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.060 44.300 152.911 1.00 0.00 C ATOM 0 HA THR A 3 -32.727 43.316 153.248 1.00 0.00 H new ATOM 0 HB THR A 3 -35.050 42.697 154.344 1.00 0.00 H new ATOM 0 HG1 THR A 3 -35.158 41.596 151.782 1.00 0.00 H new ATOM 0 HG21 THR A 3 -36.100 44.563 153.102 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.409 44.937 153.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.837 44.445 151.854 1.00 0.00 H new ATOM 35 N THR A 4 -32.325 40.294 153.317 1.00 0.00 N ATOM 36 CA THR A 4 -31.892 39.122 154.069 1.00 0.00 C ATOM 37 C THR A 4 -30.493 39.336 154.637 1.00 0.00 C ATOM 38 O THR A 4 -29.584 39.768 153.928 1.00 0.00 O ATOM 39 CB THR A 4 -31.895 37.890 153.162 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.225 38.197 151.948 1.00 0.00 O ATOM 41 CG2 THR A 4 -33.336 37.477 152.862 1.00 0.00 C ATOM 0 H THR A 4 -32.094 40.271 152.324 1.00 0.00 H new ATOM 0 HA THR A 4 -32.586 38.966 154.895 1.00 0.00 H new ATOM 0 HB THR A 4 -31.382 37.069 153.663 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.419 38.720 152.142 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.336 36.599 152.216 1.00 0.00 H new ATOM 0 HG22 THR A 4 -33.848 37.241 153.795 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.853 38.296 152.361 1.00 0.00 H new ATOM 49 N THR A 5 -30.327 39.031 155.920 1.00 0.00 N ATOM 50 CA THR A 5 -29.033 39.194 156.572 1.00 0.00 C ATOM 51 C THR A 5 -28.137 37.993 156.293 1.00 0.00 C ATOM 52 O THR A 5 -28.597 36.960 155.806 1.00 0.00 O ATOM 53 CB THR A 5 -29.226 39.349 158.083 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.538 38.936 158.436 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.026 40.813 158.477 1.00 0.00 C ATOM 0 H THR A 5 -31.066 38.672 156.525 1.00 0.00 H new ATOM 0 HA THR A 5 -28.556 40.089 156.172 1.00 0.00 H new ATOM 0 HB THR A 5 -28.497 38.731 158.608 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.662 39.033 159.403 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.164 40.922 159.553 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.018 41.128 158.206 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.753 41.433 157.953 1.00 0.00 H new ATOM 63 N PRO A 6 -26.872 38.114 156.592 1.00 0.00 N ATOM 64 CA PRO A 6 -25.881 37.025 156.380 1.00 0.00 C ATOM 65 C PRO A 6 -26.008 35.924 157.430 1.00 0.00 C ATOM 66 O PRO A 6 -25.536 36.071 158.557 1.00 0.00 O ATOM 67 CB PRO A 6 -24.516 37.723 156.485 1.00 0.00 C ATOM 68 CG PRO A 6 -24.785 39.176 156.747 1.00 0.00 C ATOM 69 CD PRO A 6 -26.248 39.305 157.165 1.00 0.00 C ATOM 0 HA PRO A 6 -26.029 36.529 155.421 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -23.922 37.290 157.290 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -23.946 37.596 155.564 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.128 39.552 157.531 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.588 39.769 155.854 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.355 39.332 158.249 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.697 40.219 156.778 1.00 0.00 H new ATOM 77 N LEU A 7 -26.649 34.824 157.051 1.00 0.00 N ATOM 78 CA LEU A 7 -26.833 33.704 157.968 1.00 0.00 C ATOM 79 C LEU A 7 -25.536 32.913 158.114 1.00 0.00 C ATOM 80 O LEU A 7 -25.044 32.326 157.151 1.00 0.00 O ATOM 81 CB LEU A 7 -27.939 32.782 157.453 1.00 0.00 C ATOM 82 CG LEU A 7 -28.971 32.558 158.558 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.278 31.989 159.798 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.636 33.890 158.914 1.00 0.00 C ATOM 0 H LEU A 7 -27.047 34.684 156.123 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.116 34.101 158.943 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.417 33.223 156.578 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.515 31.829 157.138 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.727 31.855 158.209 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.015 31.830 160.585 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.804 31.040 159.547 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.521 32.692 160.146 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.372 33.730 159.702 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.879 34.593 159.262 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.131 34.297 158.032 1.00 0.00 H new