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 25:sc= 0.333 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -69:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.582 42.283 150.492 1.00 0.00 N ATOM 22 CA THR A 3 -33.778 40.919 150.971 1.00 0.00 C ATOM 23 C THR A 3 -32.442 40.192 151.079 1.00 0.00 C ATOM 24 O THR A 3 -32.079 39.408 150.202 1.00 0.00 O ATOM 25 CB THR A 3 -34.700 40.158 150.017 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.843 40.952 149.730 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.140 38.845 150.668 1.00 0.00 C ATOM 0 HA THR A 3 -34.235 40.963 151.959 1.00 0.00 H new ATOM 0 HB THR A 3 -34.166 39.942 149.092 1.00 0.00 H new ATOM 0 HG1 THR A 3 -35.625 41.899 149.860 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.797 38.304 149.987 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.263 38.236 150.887 1.00 0.00 H new ATOM 0 HG23 THR A 3 -35.674 39.059 151.594 1.00 0.00 H new ATOM 35 N THR A 4 -31.716 40.457 152.159 1.00 0.00 N ATOM 36 CA THR A 4 -30.420 39.821 152.372 1.00 0.00 C ATOM 37 C THR A 4 -30.130 39.683 153.863 1.00 0.00 C ATOM 38 O THR A 4 -30.005 40.678 154.577 1.00 0.00 O ATOM 39 CB THR A 4 -29.316 40.649 151.710 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.832 41.925 151.357 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.822 39.932 150.453 1.00 0.00 C ATOM 0 H THR A 4 -31.999 41.103 152.896 1.00 0.00 H new ATOM 0 HA THR A 4 -30.446 38.827 151.925 1.00 0.00 H new ATOM 0 HB THR A 4 -28.486 40.771 152.406 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.126 42.458 150.934 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.036 40.523 149.982 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.427 38.953 150.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.650 39.809 149.755 1.00 0.00 H new ATOM 49 N THR A 5 -30.022 38.441 154.327 1.00 0.00 N ATOM 50 CA THR A 5 -29.746 38.184 155.736 1.00 0.00 C ATOM 51 C THR A 5 -29.134 36.799 155.918 1.00 0.00 C ATOM 52 O THR A 5 -29.794 35.873 156.389 1.00 0.00 O ATOM 53 CB THR A 5 -31.038 38.284 156.548 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.846 37.673 157.817 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.169 37.573 155.803 1.00 0.00 C ATOM 0 H THR A 5 -30.121 37.604 153.753 1.00 0.00 H new ATOM 0 HA THR A 5 -29.036 38.932 156.090 1.00 0.00 H new ATOM 0 HB THR A 5 -31.301 39.333 156.685 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.749 36.705 157.702 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.089 37.645 156.383 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.316 38.043 154.830 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.910 36.524 155.664 1.00 0.00 H new ATOM 63 N PRO A 6 -27.890 36.649 155.552 1.00 0.00 N ATOM 64 CA PRO A 6 -27.161 35.357 155.671 1.00 0.00 C ATOM 65 C PRO A 6 -26.758 35.058 157.113 1.00 0.00 C ATOM 66 O PRO A 6 -26.507 35.972 157.900 1.00 0.00 O ATOM 67 CB PRO A 6 -25.918 35.534 154.784 1.00 0.00 C ATOM 68 CG PRO A 6 -25.993 36.913 154.195 1.00 0.00 C ATOM 69 CD PRO A 6 -27.041 37.694 154.985 1.00 0.00 C ATOM 0 HA PRO A 6 -27.783 34.516 155.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.006 35.413 155.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.894 34.779 153.998 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.023 37.407 154.252 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.265 36.865 153.141 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.584 38.306 155.763 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.608 38.367 154.342 1.00 0.00 H new ATOM 77 N LEU A 7 -26.698 33.775 157.452 1.00 0.00 N ATOM 78 CA LEU A 7 -26.325 33.368 158.802 1.00 0.00 C ATOM 79 C LEU A 7 -24.808 33.321 158.947 1.00 0.00 C ATOM 80 O LEU A 7 -24.131 32.563 158.252 1.00 0.00 O ATOM 81 CB LEU A 7 -26.912 31.990 159.113 1.00 0.00 C ATOM 82 CG LEU A 7 -26.895 31.757 160.625 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.225 32.218 161.227 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.697 30.267 160.907 1.00 0.00 C ATOM 0 H LEU A 7 -26.901 33.004 156.816 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.724 34.099 159.505 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.933 31.924 158.736 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.335 31.215 158.608 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.078 32.324 161.072 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.214 32.052 162.304 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.367 33.280 161.025 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.042 31.651 160.781 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.685 30.099 161.984 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.514 29.700 160.461 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.751 29.938 160.478 1.00 0.00 H new