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 23:sc= 0.368 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.428 42.828 152.181 1.00 0.00 N ATOM 22 CA THR A 3 -32.708 42.074 153.201 1.00 0.00 C ATOM 23 C THR A 3 -32.493 40.632 152.751 1.00 0.00 C ATOM 24 O THR A 3 -33.442 39.855 152.655 1.00 0.00 O ATOM 25 CB THR A 3 -33.492 42.089 154.515 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.973 43.404 154.762 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.580 41.653 155.663 1.00 0.00 C ATOM 0 HA THR A 3 -31.736 42.544 153.353 1.00 0.00 H new ATOM 0 HB THR A 3 -34.334 41.400 154.443 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.025 43.897 153.917 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.141 41.665 156.598 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.212 40.645 155.473 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.736 42.339 155.738 1.00 0.00 H new ATOM 35 N THR A 4 -31.241 40.283 152.477 1.00 0.00 N ATOM 36 CA THR A 4 -30.914 38.932 152.038 1.00 0.00 C ATOM 37 C THR A 4 -29.498 38.557 152.467 1.00 0.00 C ATOM 38 O THR A 4 -28.777 37.878 151.736 1.00 0.00 O ATOM 39 CB THR A 4 -31.030 38.835 150.515 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.955 39.807 150.050 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.515 37.438 150.126 1.00 0.00 C ATOM 0 H THR A 4 -30.441 40.912 152.550 1.00 0.00 H new ATOM 0 HA THR A 4 -31.617 38.240 152.501 1.00 0.00 H new ATOM 0 HB THR A 4 -30.055 39.016 150.063 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.029 39.747 149.075 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.597 37.370 149.041 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.804 36.693 150.483 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.490 37.253 150.576 1.00 0.00 H new ATOM 49 N THR A 5 -29.108 39.002 153.657 1.00 0.00 N ATOM 50 CA THR A 5 -27.777 38.707 154.173 1.00 0.00 C ATOM 51 C THR A 5 -27.746 37.323 154.814 1.00 0.00 C ATOM 52 O THR A 5 -28.788 36.716 155.058 1.00 0.00 O ATOM 53 CB THR A 5 -27.373 39.759 155.208 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.524 40.485 155.616 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.354 40.719 154.592 1.00 0.00 C ATOM 0 H THR A 5 -29.690 39.564 154.278 1.00 0.00 H new ATOM 0 HA THR A 5 -27.073 38.726 153.341 1.00 0.00 H new ATOM 0 HB THR A 5 -26.928 39.267 156.072 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.268 41.158 156.280 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.067 41.468 155.330 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.471 40.161 154.279 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.796 41.213 153.727 1.00 0.00 H new ATOM 63 N PRO A 6 -26.572 36.822 155.084 1.00 0.00 N ATOM 64 CA PRO A 6 -26.385 35.486 155.713 1.00 0.00 C ATOM 65 C PRO A 6 -26.703 35.509 157.205 1.00 0.00 C ATOM 66 O PRO A 6 -27.084 36.543 157.753 1.00 0.00 O ATOM 67 CB PRO A 6 -24.903 35.154 155.476 1.00 0.00 C ATOM 68 CG PRO A 6 -24.309 36.308 154.721 1.00 0.00 C ATOM 69 CD PRO A 6 -25.291 37.474 154.819 1.00 0.00 C ATOM 0 HA PRO A 6 -27.057 34.743 155.285 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.385 35.006 156.423 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.801 34.229 154.909 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.342 36.584 155.142 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.138 36.037 153.679 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.018 38.162 155.619 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.319 38.053 153.896 1.00 0.00 H new ATOM 77 N LEU A 7 -26.544 34.361 157.856 1.00 0.00 N ATOM 78 CA LEU A 7 -26.817 34.260 159.285 1.00 0.00 C ATOM 79 C LEU A 7 -25.735 33.441 159.981 1.00 0.00 C ATOM 80 O LEU A 7 -26.027 32.445 160.644 1.00 0.00 O ATOM 81 CB LEU A 7 -28.180 33.604 159.511 1.00 0.00 C ATOM 82 CG LEU A 7 -29.287 34.631 159.266 1.00 0.00 C ATOM 83 CD1 LEU A 7 -30.550 33.916 158.783 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.591 35.373 160.570 1.00 0.00 C ATOM 0 H LEU A 7 -26.230 33.494 157.421 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.823 35.265 159.706 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.302 32.754 158.839 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -28.246 33.218 160.528 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.960 35.343 158.508 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.338 34.648 158.609 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.336 33.386 157.855 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.877 33.204 159.541 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.380 36.105 160.397 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.918 34.660 161.327 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.692 35.883 160.916 1.00 0.00 H new