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= -0.184 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.672 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.422 41.876 150.397 1.00 0.00 C HETATM 2 O ACE A 1 -27.791 42.510 151.243 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.975 40.483 149.969 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.766 39.765 150.184 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.764 40.481 148.900 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.075 40.205 150.517 1.00 0.00 H new ATOM 7 N PRO A 2 -29.494 42.356 149.826 1.00 0.00 N ATOM 8 CA PRO A 2 -30.048 43.699 150.144 1.00 0.00 C ATOM 9 C PRO A 2 -30.773 43.716 151.487 1.00 0.00 C ATOM 10 O PRO A 2 -30.432 44.495 152.378 1.00 0.00 O ATOM 11 CB PRO A 2 -31.025 43.993 148.994 1.00 0.00 C ATOM 12 CG PRO A 2 -30.984 42.811 148.070 1.00 0.00 C ATOM 13 CD PRO A 2 -30.294 41.669 148.816 1.00 0.00 C ATOM 0 HA PRO A 2 -29.260 44.447 150.231 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.034 44.149 149.376 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.739 44.904 148.468 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.992 42.521 147.773 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.441 43.056 147.157 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.017 40.991 149.270 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.672 41.072 148.149 1.00 0.00 H new ATOM 21 N THR A 3 -31.773 42.853 151.624 1.00 0.00 N ATOM 22 CA THR A 3 -32.540 42.777 152.863 1.00 0.00 C ATOM 23 C THR A 3 -31.707 42.137 153.970 1.00 0.00 C ATOM 24 O THR A 3 -30.498 42.348 154.050 1.00 0.00 O ATOM 25 CB THR A 3 -33.814 41.958 152.641 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.469 40.592 152.454 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.546 42.476 151.402 1.00 0.00 C ATOM 0 H THR A 3 -32.071 42.200 150.899 1.00 0.00 H new ATOM 0 HA THR A 3 -32.808 43.789 153.165 1.00 0.00 H new ATOM 0 HB THR A 3 -34.465 42.053 153.510 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.283 40.065 152.313 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.453 41.892 151.245 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.809 43.524 151.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.898 42.382 150.531 1.00 0.00 H new ATOM 35 N THR A 4 -32.364 41.354 154.819 1.00 0.00 N ATOM 36 CA THR A 4 -31.674 40.687 155.918 1.00 0.00 C ATOM 37 C THR A 4 -32.372 39.379 156.274 1.00 0.00 C ATOM 38 O THR A 4 -33.522 39.377 156.712 1.00 0.00 O ATOM 39 CB THR A 4 -31.640 41.601 157.145 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.744 42.955 156.727 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.327 41.397 157.900 1.00 0.00 C ATOM 0 H THR A 4 -33.365 41.166 154.769 1.00 0.00 H new ATOM 0 HA THR A 4 -30.655 40.466 155.602 1.00 0.00 H new ATOM 0 HB THR A 4 -32.475 41.358 157.803 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.724 43.542 157.511 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.304 42.049 158.773 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.249 40.358 158.220 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.490 41.639 157.245 1.00 0.00 H new ATOM 49 N THR A 5 -31.669 38.268 156.083 1.00 0.00 N ATOM 50 CA THR A 5 -32.232 36.958 156.389 1.00 0.00 C ATOM 51 C THR A 5 -31.122 35.936 156.613 1.00 0.00 C ATOM 52 O THR A 5 -31.173 35.142 157.552 1.00 0.00 O ATOM 53 CB THR A 5 -33.130 36.494 155.239 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.240 37.534 154.277 1.00 0.00 O ATOM 55 CG2 THR A 5 -34.518 36.149 155.781 1.00 0.00 C ATOM 0 H THR A 5 -30.716 38.247 155.721 1.00 0.00 H new ATOM 0 HA THR A 5 -32.823 37.042 157.301 1.00 0.00 H new ATOM 0 HB THR A 5 -32.695 35.611 154.771 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.813 37.238 153.539 1.00 0.00 H new ATOM 0 HG21 THR A 5 -35.157 35.819 154.962 1.00 0.00 H new ATOM 0 HG22 THR A 5 -34.433 35.351 156.519 1.00 0.00 H new ATOM 0 HG23 THR A 5 -34.955 37.031 156.249 1.00 0.00 H new ATOM 63 N PRO A 6 -30.127 35.948 155.768 1.00 0.00 N ATOM 64 CA PRO A 6 -28.974 35.012 155.861 1.00 0.00 C ATOM 65 C PRO A 6 -28.010 35.402 156.978 1.00 0.00 C ATOM 66 O PRO A 6 -27.569 36.548 157.058 1.00 0.00 O ATOM 67 CB PRO A 6 -28.288 35.112 154.490 1.00 0.00 C ATOM 68 CG PRO A 6 -29.077 36.093 153.674 1.00 0.00 C ATOM 69 CD PRO A 6 -29.993 36.854 154.630 1.00 0.00 C ATOM 0 HA PRO A 6 -29.298 33.999 156.099 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.255 35.444 154.599 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -28.260 34.138 154.001 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.411 36.781 153.152 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -29.662 35.576 152.913 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.559 37.809 154.926 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.959 37.070 154.173 1.00 0.00 H new ATOM 77 N LEU A 7 -27.689 34.441 157.838 1.00 0.00 N ATOM 78 CA LEU A 7 -26.776 34.696 158.947 1.00 0.00 C ATOM 79 C LEU A 7 -25.328 34.536 158.496 1.00 0.00 C ATOM 80 O LEU A 7 -24.985 33.577 157.805 1.00 0.00 O ATOM 81 CB LEU A 7 -27.065 33.726 160.094 1.00 0.00 C ATOM 82 CG LEU A 7 -27.269 32.318 159.535 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.650 31.294 160.488 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.767 32.039 159.391 1.00 0.00 C ATOM 0 H LEU A 7 -28.044 33.486 157.790 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.927 35.720 159.290 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.238 33.730 160.804 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.954 34.045 160.638 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.789 32.242 158.560 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.796 30.290 160.089 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.583 31.492 160.591 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.129 31.369 161.464 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.913 31.035 158.992 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.247 32.116 160.367 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.209 32.767 158.711 1.00 0.00 H new ATOM 96 N LYS A 8 -24.481 35.481 158.894 1.00 0.00 N ATOM 97 CA LYS A 8 -23.071 35.435 158.525 1.00 0.00 C ATOM 98 C LYS A 8 -22.914 35.461 157.008 1.00 0.00 C ATOM 99 O LYS A 8 -21.830 35.750 156.500 1.00 0.00 O ATOM 100 CB LYS A 8 -22.426 34.165 159.085 1.00 0.00 C ATOM 101 CG LYS A 8 -20.904 34.288 159.006 1.00 0.00 C ATOM 102 CD LYS A 8 -20.257 33.064 159.655 1.00 0.00 C ATOM 103 CE LYS A 8 -18.766 33.032 159.317 1.00 0.00 C ATOM 104 NZ LYS A 8 -18.072 32.072 160.219 1.00 0.00 N ATOM 0 H LYS A 8 -24.744 36.282 159.468 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.575 36.310 158.946 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.736 34.013 160.119 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.761 33.295 158.520 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.589 34.370 157.966 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -20.576 35.196 159.511 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.395 33.098 160.736 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.740 32.154 159.300 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -18.624 32.738 158.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.336 34.027 159.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.058 32.050 159.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -18.197 32.372 161.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.476 31.122 160.092 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.936 35.173 156.249 1.00 0.00 N TER 121 NH2 A 9