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 Set 1.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 17:sc= 0.845 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.740 42.062 150.413 1.00 0.00 N ATOM 22 CA THR A 3 -31.998 41.174 151.541 1.00 0.00 C ATOM 23 C THR A 3 -30.999 41.430 152.665 1.00 0.00 C ATOM 24 O THR A 3 -30.100 42.260 152.531 1.00 0.00 O ATOM 25 CB THR A 3 -31.899 39.715 151.090 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.627 39.669 149.697 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.220 38.999 151.378 1.00 0.00 C ATOM 0 HA THR A 3 -33.003 41.372 151.912 1.00 0.00 H new ATOM 0 HB THR A 3 -31.094 39.220 151.634 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.301 40.543 149.398 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.148 37.960 151.056 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.427 39.034 152.448 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.027 39.492 150.836 1.00 0.00 H new ATOM 35 N THR A 4 -31.165 40.713 153.771 1.00 0.00 N ATOM 36 CA THR A 4 -30.271 40.872 154.912 1.00 0.00 C ATOM 37 C THR A 4 -30.167 39.567 155.696 1.00 0.00 C ATOM 38 O THR A 4 -30.591 38.512 155.225 1.00 0.00 O ATOM 39 CB THR A 4 -30.788 41.982 155.830 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.113 41.675 156.240 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.778 43.314 155.080 1.00 0.00 C ATOM 0 H THR A 4 -31.904 40.022 153.902 1.00 0.00 H new ATOM 0 HA THR A 4 -29.282 41.140 154.541 1.00 0.00 H new ATOM 0 HB THR A 4 -30.145 42.059 156.707 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.446 42.384 156.829 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.146 44.103 155.735 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.760 43.548 154.767 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.420 43.242 154.202 1.00 0.00 H new ATOM 49 N THR A 5 -29.599 39.647 156.896 1.00 0.00 N ATOM 50 CA THR A 5 -29.444 38.466 157.737 1.00 0.00 C ATOM 51 C THR A 5 -28.755 37.345 156.965 1.00 0.00 C ATOM 52 O THR A 5 -29.390 36.369 156.566 1.00 0.00 O ATOM 53 CB THR A 5 -30.814 37.987 158.222 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.570 39.102 158.673 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.632 36.993 159.370 1.00 0.00 C ATOM 0 H THR A 5 -29.241 40.510 157.305 1.00 0.00 H new ATOM 0 HA THR A 5 -28.828 38.733 158.595 1.00 0.00 H new ATOM 0 HB THR A 5 -31.340 37.498 157.402 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.449 38.798 158.983 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.608 36.652 159.715 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.051 36.138 159.023 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.106 37.479 160.192 1.00 0.00 H new ATOM 63 N PRO A 6 -27.474 37.473 156.752 1.00 0.00 N ATOM 64 CA PRO A 6 -26.669 36.461 156.016 1.00 0.00 C ATOM 65 C PRO A 6 -26.390 35.224 156.867 1.00 0.00 C ATOM 66 O PRO A 6 -25.371 34.556 156.691 1.00 0.00 O ATOM 67 CB PRO A 6 -25.361 37.190 155.668 1.00 0.00 C ATOM 68 CG PRO A 6 -25.477 38.583 156.215 1.00 0.00 C ATOM 69 CD PRO A 6 -26.651 38.598 157.190 1.00 0.00 C ATOM 0 HA PRO A 6 -27.195 36.093 155.135 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.505 36.675 156.103 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.206 37.211 154.589 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.556 38.874 156.720 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.639 39.299 155.409 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.318 38.474 158.221 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.200 39.539 157.143 1.00 0.00 H new ATOM 77 N LEU A 7 -27.301 34.928 157.789 1.00 0.00 N ATOM 78 CA LEU A 7 -27.141 33.770 158.660 1.00 0.00 C ATOM 79 C LEU A 7 -25.955 33.964 159.598 1.00 0.00 C ATOM 80 O LEU A 7 -25.688 35.076 160.054 1.00 0.00 O ATOM 81 CB LEU A 7 -26.930 32.508 157.821 1.00 0.00 C ATOM 82 CG LEU A 7 -27.386 31.284 158.615 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.863 31.009 158.327 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.553 30.069 158.201 1.00 0.00 C ATOM 0 H LEU A 7 -28.150 35.469 157.951 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.047 33.661 159.256 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.491 32.580 156.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.878 32.409 157.552 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.252 31.472 159.680 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.188 30.136 158.893 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.458 31.874 158.620 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.997 30.821 157.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.877 29.196 158.767 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.687 29.882 157.136 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.500 30.263 158.405 1.00 0.00 H new