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 24:sc= 1.07 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.553 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.926 41.786 150.824 1.00 0.00 N ATOM 22 CA THR A 3 -33.735 41.387 152.214 1.00 0.00 C ATOM 23 C THR A 3 -32.616 40.357 152.328 1.00 0.00 C ATOM 24 O THR A 3 -32.765 39.214 151.897 1.00 0.00 O ATOM 25 CB THR A 3 -35.033 40.798 152.771 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.362 39.619 152.049 1.00 0.00 O ATOM 27 CG2 THR A 3 -36.163 41.819 152.628 1.00 0.00 C ATOM 0 HA THR A 3 -33.460 42.270 152.791 1.00 0.00 H new ATOM 0 HB THR A 3 -34.900 40.555 153.825 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.551 39.246 151.645 1.00 0.00 H new ATOM 0 HG21 THR A 3 -37.086 41.398 153.025 1.00 0.00 H new ATOM 0 HG22 THR A 3 -35.909 42.723 153.182 1.00 0.00 H new ATOM 0 HG23 THR A 3 -36.300 42.065 151.575 1.00 0.00 H new ATOM 35 N THR A 4 -31.495 40.771 152.910 1.00 0.00 N ATOM 36 CA THR A 4 -30.356 39.875 153.075 1.00 0.00 C ATOM 37 C THR A 4 -29.546 40.260 154.308 1.00 0.00 C ATOM 38 O THR A 4 -29.266 41.437 154.537 1.00 0.00 O ATOM 39 CB THR A 4 -29.461 39.934 151.835 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.258 40.210 150.691 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.750 38.593 151.652 1.00 0.00 C ATOM 0 H THR A 4 -31.351 41.713 153.273 1.00 0.00 H new ATOM 0 HA THR A 4 -30.732 38.860 153.204 1.00 0.00 H new ATOM 0 HB THR A 4 -28.718 40.722 151.960 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.686 40.250 149.896 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.113 38.636 150.769 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.139 38.382 152.530 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.490 37.803 151.527 1.00 0.00 H new ATOM 49 N THR A 5 -29.172 39.260 155.100 1.00 0.00 N ATOM 50 CA THR A 5 -28.394 39.505 156.308 1.00 0.00 C ATOM 51 C THR A 5 -27.632 38.250 156.719 1.00 0.00 C ATOM 52 O THR A 5 -27.995 37.137 156.339 1.00 0.00 O ATOM 53 CB THR A 5 -29.320 39.940 157.447 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.938 39.276 158.644 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.764 39.579 157.099 1.00 0.00 C ATOM 0 H THR A 5 -29.393 38.279 154.928 1.00 0.00 H new ATOM 0 HA THR A 5 -27.677 40.299 156.101 1.00 0.00 H new ATOM 0 HB THR A 5 -29.242 41.018 157.588 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.529 39.554 159.375 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.422 39.889 157.911 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.055 40.089 156.181 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.846 38.501 156.957 1.00 0.00 H new ATOM 63 N PRO A 6 -26.589 38.414 157.486 1.00 0.00 N ATOM 64 CA PRO A 6 -25.748 37.284 157.964 1.00 0.00 C ATOM 65 C PRO A 6 -26.592 36.110 158.456 1.00 0.00 C ATOM 66 O PRO A 6 -27.577 36.299 159.169 1.00 0.00 O ATOM 67 CB PRO A 6 -24.920 37.880 159.114 1.00 0.00 C ATOM 68 CG PRO A 6 -25.326 39.318 159.246 1.00 0.00 C ATOM 69 CD PRO A 6 -26.096 39.698 157.983 1.00 0.00 C ATOM 0 HA PRO A 6 -25.129 36.879 157.164 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.105 37.340 160.043 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -23.853 37.798 158.904 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.947 39.461 160.131 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.449 39.954 159.366 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.914 40.384 158.202 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.453 40.191 157.254 1.00 0.00 H new ATOM 77 N LEU A 7 -26.199 34.902 158.068 1.00 0.00 N ATOM 78 CA LEU A 7 -26.926 33.706 158.476 1.00 0.00 C ATOM 79 C LEU A 7 -26.271 33.070 159.697 1.00 0.00 C ATOM 80 O LEU A 7 -26.955 32.562 160.586 1.00 0.00 O ATOM 81 CB LEU A 7 -26.957 32.696 157.327 1.00 0.00 C ATOM 82 CG LEU A 7 -27.575 33.348 156.090 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.479 33.640 155.063 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.607 32.399 155.475 1.00 0.00 C ATOM 0 H LEU A 7 -25.387 34.725 157.476 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.945 33.994 158.734 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.947 32.353 157.104 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.536 31.819 157.616 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.061 34.280 156.377 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.921 34.105 154.182 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.743 34.315 155.499 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -25.992 32.708 154.776 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.048 32.863 154.593 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.119 31.467 155.189 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.389 32.190 156.205 1.00 0.00 H new