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 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 180:sc= 0.0216 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.632 42.767 147.552 1.00 0.00 C HETATM 2 O ACE A 1 -33.316 41.697 148.072 1.00 0.00 O HETATM 3 CH3 ACE A 1 -34.663 42.817 146.428 1.00 0.00 C HETATM 0 H1 ACE A 1 -35.504 43.439 146.733 1.00 0.00 H new HETATM 0 H2 ACE A 1 -34.206 43.239 145.533 1.00 0.00 H new HETATM 0 H3 ACE A 1 -35.016 41.808 146.213 1.00 0.00 H new ATOM 7 N PRO A 2 -33.111 43.902 147.927 1.00 0.00 N ATOM 8 CA PRO A 2 -32.095 44.009 149.009 1.00 0.00 C ATOM 9 C PRO A 2 -32.461 43.161 150.224 1.00 0.00 C ATOM 10 O PRO A 2 -33.379 43.497 150.973 1.00 0.00 O ATOM 11 CB PRO A 2 -32.075 45.502 149.372 1.00 0.00 C ATOM 12 CG PRO A 2 -33.079 46.182 148.488 1.00 0.00 C ATOM 13 CD PRO A 2 -33.434 45.211 147.363 1.00 0.00 C ATOM 0 HA PRO A 2 -31.122 43.641 148.683 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.326 45.647 150.423 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.081 45.922 149.221 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.969 46.452 149.056 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -32.668 47.106 148.081 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.487 45.281 147.089 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.856 45.413 146.461 1.00 0.00 H new 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 H THR A 3 -30.977 41.765 149.804 1.00 0.00 H new 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 -31.562 38.735 149.407 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 ATOM 96 N LYS A 8 -25.246 32.876 159.882 1.00 0.00 N ATOM 97 CA LYS A 8 -24.089 32.939 160.767 1.00 0.00 C ATOM 98 C LYS A 8 -24.492 33.469 162.139 1.00 0.00 C ATOM 99 O LYS A 8 -25.621 33.254 162.581 1.00 0.00 O ATOM 100 CB LYS A 8 -23.017 33.848 160.161 1.00 0.00 C ATOM 101 CG LYS A 8 -22.783 33.458 158.700 1.00 0.00 C ATOM 102 CD LYS A 8 -21.286 33.259 158.458 1.00 0.00 C ATOM 103 CE LYS A 8 -20.814 31.998 159.185 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.441 30.958 158.185 1.00 0.00 N ATOM 0 H LYS A 8 -25.451 31.947 159.515 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.688 31.932 160.883 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.330 34.890 160.225 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.089 33.759 160.725 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.325 32.542 158.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.169 34.234 158.039 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.088 33.171 157.390 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.731 34.127 158.815 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.959 32.230 159.820 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.603 31.624 159.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.120 30.101 158.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.268 30.730 157.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.674 31.317 157.581 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.631 34.149 162.843 1.00 0.00 N TER 121 NH2 A 9