USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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=-0.00551 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.814 45.220 151.342 1.00 0.00 C HETATM 2 O ACE A 1 -35.477 44.185 151.415 1.00 0.00 O HETATM 3 CH3 ACE A 1 -35.234 46.473 152.104 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.442 46.761 152.795 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.413 47.285 151.399 1.00 0.00 H new HETATM 0 H3 ACE A 1 -36.147 46.270 152.663 1.00 0.00 H new ATOM 7 N PRO A 2 -33.731 45.302 150.620 1.00 0.00 N ATOM 8 CA PRO A 2 -33.201 44.163 149.822 1.00 0.00 C ATOM 9 C PRO A 2 -33.219 42.856 150.611 1.00 0.00 C ATOM 10 O PRO A 2 -33.445 42.853 151.821 1.00 0.00 O ATOM 11 CB PRO A 2 -31.760 44.573 149.480 1.00 0.00 C ATOM 12 CG PRO A 2 -31.528 45.921 150.096 1.00 0.00 C ATOM 13 CD PRO A 2 -32.891 46.491 150.482 1.00 0.00 C ATOM 0 HA PRO A 2 -33.808 43.975 148.937 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.049 43.844 149.869 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.617 44.613 148.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -30.886 45.836 150.973 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -31.022 46.582 149.392 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.841 47.057 151.412 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.275 47.167 149.718 1.00 0.00 H new ATOM 21 N THR A 3 -32.980 41.748 149.916 1.00 0.00 N ATOM 22 CA THR A 3 -32.972 40.441 150.562 1.00 0.00 C ATOM 23 C THR A 3 -31.540 39.972 150.804 1.00 0.00 C ATOM 24 O THR A 3 -30.914 39.379 149.925 1.00 0.00 O ATOM 25 CB THR A 3 -33.703 39.421 149.687 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.003 39.909 149.382 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.818 38.093 150.435 1.00 0.00 C ATOM 0 H THR A 3 -32.791 41.729 148.914 1.00 0.00 H new ATOM 0 HA THR A 3 -33.482 40.528 151.522 1.00 0.00 H new ATOM 0 HB THR A 3 -33.145 39.267 148.764 1.00 0.00 H new ATOM 0 HG1 THR A 3 -35.473 39.258 148.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.339 37.367 149.810 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.821 37.720 150.670 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.376 38.243 151.359 1.00 0.00 H new ATOM 35 N THR A 4 -31.028 40.243 152.000 1.00 0.00 N ATOM 36 CA THR A 4 -29.669 39.843 152.346 1.00 0.00 C ATOM 37 C THR A 4 -29.551 39.590 153.847 1.00 0.00 C ATOM 38 O THR A 4 -28.989 40.403 154.581 1.00 0.00 O ATOM 39 CB THR A 4 -28.681 40.937 151.933 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.370 40.564 152.333 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.067 42.256 152.604 1.00 0.00 C ATOM 0 H THR A 4 -31.529 40.734 152.741 1.00 0.00 H new ATOM 0 HA THR A 4 -29.435 38.921 151.813 1.00 0.00 H new ATOM 0 HB THR A 4 -28.708 41.062 150.851 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.736 41.263 152.068 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.363 43.034 152.309 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.073 42.541 152.295 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.041 42.135 153.687 1.00 0.00 H new ATOM 49 N THR A 5 -30.084 38.458 154.294 1.00 0.00 N ATOM 50 CA THR A 5 -30.032 38.107 155.709 1.00 0.00 C ATOM 51 C THR A 5 -28.689 37.473 156.054 1.00 0.00 C ATOM 52 O THR A 5 -28.351 36.397 155.560 1.00 0.00 O ATOM 53 CB THR A 5 -31.161 37.131 156.047 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.751 36.287 157.113 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.490 36.282 154.818 1.00 0.00 C ATOM 0 H THR A 5 -30.554 37.772 153.703 1.00 0.00 H new ATOM 0 HA THR A 5 -30.152 39.018 156.295 1.00 0.00 H new ATOM 0 HB THR A 5 -32.048 37.690 156.346 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.473 35.662 157.332 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.294 35.587 155.060 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.805 36.931 154.001 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.605 35.722 154.516 1.00 0.00 H new ATOM 63 N PRO A 6 -27.925 38.122 156.891 1.00 0.00 N ATOM 64 CA PRO A 6 -26.595 37.622 157.330 1.00 0.00 C ATOM 65 C PRO A 6 -26.717 36.487 158.345 1.00 0.00 C ATOM 66 O PRO A 6 -26.972 36.723 159.525 1.00 0.00 O ATOM 67 CB PRO A 6 -25.913 38.846 157.961 1.00 0.00 C ATOM 68 CG PRO A 6 -26.877 39.990 157.852 1.00 0.00 C ATOM 69 CD PRO A 6 -28.247 39.406 157.510 1.00 0.00 C ATOM 0 HA PRO A 6 -26.028 37.206 156.497 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.661 38.652 159.004 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.981 39.077 157.445 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.920 40.545 158.789 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.555 40.690 157.081 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.863 39.279 158.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.800 40.053 156.829 1.00 0.00 H new ATOM 77 N LEU A 7 -26.532 35.257 157.874 1.00 0.00 N ATOM 78 CA LEU A 7 -26.624 34.094 158.750 1.00 0.00 C ATOM 79 C LEU A 7 -25.236 33.655 159.203 1.00 0.00 C ATOM 80 O LEU A 7 -24.496 33.025 158.447 1.00 0.00 O ATOM 81 CB LEU A 7 -27.313 32.942 158.017 1.00 0.00 C ATOM 82 CG LEU A 7 -27.864 31.944 159.036 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.289 32.341 159.421 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.873 30.542 158.422 1.00 0.00 C ATOM 0 H LEU A 7 -26.319 35.041 156.900 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.210 34.368 159.627 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.121 33.325 157.394 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.606 32.446 157.352 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.234 31.948 159.925 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.681 31.629 160.147 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.283 33.340 159.858 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.920 32.338 158.532 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.266 29.830 159.148 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.503 30.538 157.532 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.857 30.258 158.148 1.00 0.00 H new ATOM 96 N LYS A 8 -24.889 33.990 160.441 1.00 0.00 N ATOM 97 CA LYS A 8 -23.587 33.624 160.985 1.00 0.00 C ATOM 98 C LYS A 8 -22.466 34.234 160.150 1.00 0.00 C ATOM 99 O LYS A 8 -22.727 35.018 159.237 1.00 0.00 O ATOM 100 CB LYS A 8 -23.439 32.101 161.006 1.00 0.00 C ATOM 101 CG LYS A 8 -22.740 31.674 162.298 1.00 0.00 C ATOM 102 CD LYS A 8 -22.221 30.242 162.149 1.00 0.00 C ATOM 103 CE LYS A 8 -20.802 30.270 161.578 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.823 30.456 162.687 1.00 0.00 N ATOM 0 H LYS A 8 -25.487 34.511 161.083 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.518 34.010 162.002 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -24.419 31.629 160.937 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.864 31.769 160.142 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.914 32.350 162.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.434 31.735 163.137 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.225 29.740 163.116 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.878 29.672 161.491 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.594 29.341 161.047 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.706 31.079 160.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.858 30.475 162.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.018 31.354 163.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.909 29.669 163.362 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.226 33.920 160.408 1.00 0.00 N TER 121 NH2 A 9