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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.744 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.323 42.707 151.863 1.00 0.00 N ATOM 22 CA THR A 3 -31.958 43.118 152.170 1.00 0.00 C ATOM 23 C THR A 3 -31.079 41.901 152.439 1.00 0.00 C ATOM 24 O THR A 3 -31.578 40.822 152.760 1.00 0.00 O ATOM 25 CB THR A 3 -31.952 44.035 153.395 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.793 44.857 153.363 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.944 43.189 154.669 1.00 0.00 C ATOM 0 HA THR A 3 -31.559 43.657 151.311 1.00 0.00 H new ATOM 0 HB THR A 3 -32.844 44.662 153.384 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.788 45.446 154.146 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.940 43.844 155.540 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.833 42.559 154.693 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.053 42.561 154.683 1.00 0.00 H new ATOM 35 N THR A 4 -29.770 42.081 152.306 1.00 0.00 N ATOM 36 CA THR A 4 -28.830 40.990 152.537 1.00 0.00 C ATOM 37 C THR A 4 -28.410 40.946 154.002 1.00 0.00 C ATOM 38 O THR A 4 -27.613 41.769 154.455 1.00 0.00 O ATOM 39 CB THR A 4 -27.593 41.170 151.654 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.912 40.811 150.317 1.00 0.00 O ATOM 41 CG2 THR A 4 -26.462 40.277 152.169 1.00 0.00 C ATOM 0 H THR A 4 -29.337 42.966 152.041 1.00 0.00 H new ATOM 0 HA THR A 4 -29.323 40.051 152.284 1.00 0.00 H new ATOM 0 HB THR A 4 -27.272 42.211 151.684 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.121 40.927 149.750 1.00 0.00 H new ATOM 0 HG21 THR A 4 -25.581 40.406 151.540 1.00 0.00 H new ATOM 0 HG22 THR A 4 -26.218 40.554 153.195 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.779 39.235 152.140 1.00 0.00 H new ATOM 49 N THR A 5 -28.950 39.981 154.739 1.00 0.00 N ATOM 50 CA THR A 5 -28.624 39.840 156.153 1.00 0.00 C ATOM 51 C THR A 5 -27.314 39.076 156.327 1.00 0.00 C ATOM 52 O THR A 5 -26.699 38.646 155.352 1.00 0.00 O ATOM 53 CB THR A 5 -29.750 39.098 156.878 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.319 37.782 157.195 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.982 39.032 155.975 1.00 0.00 C ATOM 0 H THR A 5 -29.611 39.290 154.384 1.00 0.00 H new ATOM 0 HA THR A 5 -28.511 40.836 156.582 1.00 0.00 H new ATOM 0 HB THR A 5 -30.004 39.627 157.796 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.038 37.306 157.661 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.784 38.504 156.491 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.310 40.043 155.733 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.731 38.502 155.056 1.00 0.00 H new ATOM 63 N PRO A 6 -26.887 38.904 157.549 1.00 0.00 N ATOM 64 CA PRO A 6 -25.631 38.175 157.872 1.00 0.00 C ATOM 65 C PRO A 6 -25.795 36.663 157.731 1.00 0.00 C ATOM 66 O PRO A 6 -26.868 36.176 157.373 1.00 0.00 O ATOM 67 CB PRO A 6 -25.331 38.557 159.330 1.00 0.00 C ATOM 68 CG PRO A 6 -26.421 39.488 159.774 1.00 0.00 C ATOM 69 CD PRO A 6 -27.555 39.386 158.755 1.00 0.00 C ATOM 0 HA PRO A 6 -24.824 38.443 157.190 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.301 37.670 159.962 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.356 39.039 159.410 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.774 39.218 160.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.050 40.511 159.834 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.332 38.697 159.086 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.034 40.351 158.590 1.00 0.00 H new ATOM 77 N LEU A 7 -24.725 35.929 158.015 1.00 0.00 N ATOM 78 CA LEU A 7 -24.761 34.473 157.917 1.00 0.00 C ATOM 79 C LEU A 7 -24.911 33.846 159.299 1.00 0.00 C ATOM 80 O LEU A 7 -23.938 33.727 160.045 1.00 0.00 O ATOM 81 CB LEU A 7 -23.479 33.962 157.258 1.00 0.00 C ATOM 82 CG LEU A 7 -23.776 32.667 156.500 1.00 0.00 C ATOM 83 CD1 LEU A 7 -24.432 31.660 157.447 1.00 0.00 C ATOM 84 CD2 LEU A 7 -24.725 32.964 155.337 1.00 0.00 C ATOM 0 H LEU A 7 -23.828 36.313 158.313 1.00 0.00 H new ATOM 0 HA LEU A 7 -25.619 34.190 157.308 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -23.084 34.714 156.574 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -22.714 33.786 158.014 1.00 0.00 H new ATOM 0 HG LEU A 7 -22.846 32.251 156.114 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -24.644 30.737 156.907 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -23.758 31.448 158.277 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -25.363 32.076 157.833 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.937 32.042 154.796 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.655 33.380 155.724 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.259 33.682 154.662 1.00 0.00 H new