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 55:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.251 43.694 151.133 1.00 0.00 N ATOM 22 CA THR A 3 -30.896 43.655 151.674 1.00 0.00 C ATOM 23 C THR A 3 -30.888 43.003 153.052 1.00 0.00 C ATOM 24 O THR A 3 -31.555 43.472 153.975 1.00 0.00 O ATOM 25 CB THR A 3 -30.334 45.074 151.775 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.253 45.088 152.698 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.430 46.028 152.255 1.00 0.00 C ATOM 0 HA THR A 3 -30.273 43.065 151.002 1.00 0.00 H new ATOM 0 HB THR A 3 -29.981 45.396 150.795 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.890 45.996 152.763 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.027 47.038 152.326 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.258 46.017 151.547 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.786 45.709 153.235 1.00 0.00 H new ATOM 35 N THR A 4 -30.131 41.920 153.185 1.00 0.00 N ATOM 36 CA THR A 4 -30.044 41.211 154.456 1.00 0.00 C ATOM 37 C THR A 4 -28.686 40.529 154.599 1.00 0.00 C ATOM 38 O THR A 4 -27.773 40.774 153.811 1.00 0.00 O ATOM 39 CB THR A 4 -31.154 40.162 154.546 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.056 39.274 153.441 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.517 40.857 154.525 1.00 0.00 C ATOM 0 H THR A 4 -29.572 41.516 152.434 1.00 0.00 H new ATOM 0 HA THR A 4 -30.161 41.935 155.262 1.00 0.00 H new ATOM 0 HB THR A 4 -31.049 39.600 155.474 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.766 38.601 153.499 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.308 40.109 154.589 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.591 41.538 155.373 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.624 41.420 153.598 1.00 0.00 H new ATOM 49 N THR A 5 -28.563 39.672 155.607 1.00 0.00 N ATOM 50 CA THR A 5 -27.311 38.961 155.844 1.00 0.00 C ATOM 51 C THR A 5 -27.568 37.676 156.630 1.00 0.00 C ATOM 52 O THR A 5 -27.274 37.601 157.822 1.00 0.00 O ATOM 53 CB THR A 5 -26.342 39.861 156.613 1.00 0.00 C ATOM 54 OG1 THR A 5 -27.006 40.411 157.742 1.00 0.00 O ATOM 55 CG2 THR A 5 -25.862 40.994 155.703 1.00 0.00 C ATOM 0 H THR A 5 -29.308 39.454 156.268 1.00 0.00 H new ATOM 0 HA THR A 5 -26.869 38.697 154.883 1.00 0.00 H new ATOM 0 HB THR A 5 -25.485 39.274 156.942 1.00 0.00 H new ATOM 0 HG1 THR A 5 -27.384 39.687 158.284 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.172 41.634 156.252 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.354 40.573 154.835 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.718 41.583 155.372 1.00 0.00 H new ATOM 63 N PRO A 6 -28.107 36.673 155.989 1.00 0.00 N ATOM 64 CA PRO A 6 -28.407 35.368 156.638 1.00 0.00 C ATOM 65 C PRO A 6 -27.146 34.534 156.852 1.00 0.00 C ATOM 66 O PRO A 6 -26.029 35.042 156.749 1.00 0.00 O ATOM 67 CB PRO A 6 -29.367 34.665 155.665 1.00 0.00 C ATOM 68 CG PRO A 6 -29.577 35.597 154.508 1.00 0.00 C ATOM 69 CD PRO A 6 -28.491 36.667 154.578 1.00 0.00 C ATOM 0 HA PRO A 6 -28.837 35.503 157.630 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.948 33.718 155.326 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -30.314 34.438 156.154 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -29.521 35.055 153.564 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.567 36.051 154.556 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.646 36.424 153.933 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.865 37.640 154.260 1.00 0.00 H new ATOM 77 N LEU A 7 -27.334 33.252 157.150 1.00 0.00 N ATOM 78 CA LEU A 7 -26.205 32.357 157.375 1.00 0.00 C ATOM 79 C LEU A 7 -25.249 32.951 158.405 1.00 0.00 C ATOM 80 O LEU A 7 -24.275 33.615 158.051 1.00 0.00 O ATOM 81 CB LEU A 7 -25.459 32.116 156.061 1.00 0.00 C ATOM 82 CG LEU A 7 -26.397 31.447 155.057 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.364 32.216 153.735 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.941 30.005 154.818 1.00 0.00 C ATOM 0 H LEU A 7 -28.250 32.813 157.241 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.586 31.409 157.754 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.094 33.061 155.659 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.587 31.486 156.236 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.413 31.448 155.452 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.033 31.738 153.019 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.687 33.243 153.904 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -25.349 32.215 153.339 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.609 29.526 154.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -24.925 30.005 154.423 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.964 29.456 155.759 1.00 0.00 H new