USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot 180:sc= -0.179 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0841 USER MOD Single : A 10 A2G O4 : rot 72:sc= 0.622 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0533 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.629 -12.908 -45.913 1.00 0.00 C HETATM 2 O ACE A 1 -28.773 -12.946 -46.364 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.521 -13.768 -46.514 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.722 -13.126 -46.883 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.125 -14.437 -45.750 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.924 -14.356 -47.338 1.00 0.00 H new ATOM 7 N PRO A 2 -27.304 -12.141 -44.909 1.00 0.00 N ATOM 8 CA PRO A 2 -28.277 -11.250 -44.222 1.00 0.00 C ATOM 9 C PRO A 2 -29.154 -10.489 -45.213 1.00 0.00 C ATOM 10 O PRO A 2 -30.292 -10.135 -44.905 1.00 0.00 O ATOM 11 CB PRO A 2 -27.402 -10.280 -43.411 1.00 0.00 C ATOM 12 CG PRO A 2 -25.973 -10.654 -43.672 1.00 0.00 C ATOM 13 CD PRO A 2 -25.971 -12.039 -44.317 1.00 0.00 C ATOM 0 HA PRO A 2 -28.969 -11.816 -43.599 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.591 -9.249 -43.709 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.631 -10.351 -42.348 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.500 -9.924 -44.329 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.403 -10.663 -42.743 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.189 -12.130 -45.071 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.797 -12.824 -43.581 1.00 0.00 H new ATOM 21 N THR A 3 -28.615 -10.242 -46.403 1.00 0.00 N ATOM 22 CA THR A 3 -29.358 -9.522 -47.432 1.00 0.00 C ATOM 23 C THR A 3 -30.176 -10.492 -48.278 1.00 0.00 C ATOM 24 O THR A 3 -31.397 -10.369 -48.375 1.00 0.00 O ATOM 25 CB THR A 3 -28.391 -8.748 -48.329 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.437 -9.646 -48.880 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.671 -7.678 -47.505 1.00 0.00 C ATOM 0 H THR A 3 -27.675 -10.527 -46.677 1.00 0.00 H new ATOM 0 HA THR A 3 -30.037 -8.823 -46.943 1.00 0.00 H new ATOM 0 HB THR A 3 -28.947 -8.269 -49.134 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.817 -9.152 -49.457 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.982 -7.127 -48.146 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.403 -6.990 -47.083 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.114 -8.154 -46.698 1.00 0.00 H new ATOM 35 N THR A 4 -29.495 -11.455 -48.891 1.00 0.00 N ATOM 36 CA THR A 4 -30.170 -12.440 -49.728 1.00 0.00 C ATOM 37 C THR A 4 -29.410 -13.763 -49.717 1.00 0.00 C ATOM 38 O THR A 4 -28.392 -13.899 -49.039 1.00 0.00 O ATOM 39 CB THR A 4 -30.275 -11.921 -51.164 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.388 -10.825 -51.335 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.709 -11.469 -51.441 1.00 0.00 C ATOM 0 H THR A 4 -28.484 -11.574 -48.825 1.00 0.00 H new ATOM 0 HA THR A 4 -31.170 -12.605 -49.328 1.00 0.00 H new ATOM 0 HB THR A 4 -30.008 -12.717 -51.860 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.453 -10.492 -52.254 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.783 -11.100 -52.464 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.388 -12.312 -51.310 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.980 -10.673 -50.747 1.00 0.00 H new ATOM 49 N THR A 5 -29.912 -14.734 -50.472 1.00 0.00 N ATOM 50 CA THR A 5 -29.274 -16.043 -50.539 1.00 0.00 C ATOM 51 C THR A 5 -29.452 -16.656 -51.925 1.00 0.00 C ATOM 52 O THR A 5 -30.380 -16.309 -52.655 1.00 0.00 O ATOM 53 CB THR A 5 -29.879 -16.974 -49.486 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.261 -17.101 -49.738 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.683 -16.378 -48.092 1.00 0.00 C ATOM 0 H THR A 5 -30.753 -14.641 -51.042 1.00 0.00 H new ATOM 0 HA THR A 5 -28.209 -15.917 -50.344 1.00 0.00 H new ATOM 0 HB THR A 5 -29.390 -17.947 -49.534 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.116 -17.045 -47.347 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.618 -16.256 -47.895 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.175 -15.407 -48.039 1.00 0.00 H new ATOM 62 N PRO A 6 -28.580 -17.555 -52.291 1.00 0.00 N ATOM 63 CA PRO A 6 -28.613 -18.224 -53.619 1.00 0.00 C ATOM 64 C PRO A 6 -30.025 -18.661 -54.003 1.00 0.00 C ATOM 65 O PRO A 6 -30.971 -18.482 -53.237 1.00 0.00 O ATOM 66 CB PRO A 6 -27.690 -19.442 -53.460 1.00 0.00 C ATOM 67 CG PRO A 6 -27.173 -19.420 -52.052 1.00 0.00 C ATOM 68 CD PRO A 6 -27.464 -18.035 -51.477 1.00 0.00 C ATOM 0 HA PRO A 6 -28.291 -17.552 -54.415 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.234 -20.366 -53.657 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.867 -19.398 -54.174 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.656 -20.193 -51.454 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.103 -19.626 -52.033 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.730 -18.087 -50.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.598 -17.378 -51.556 1.00 0.00 H new ATOM 76 N LEU A 7 -30.157 -19.235 -55.195 1.00 0.00 N ATOM 77 CA LEU A 7 -31.458 -19.696 -55.669 1.00 0.00 C ATOM 78 C LEU A 7 -31.888 -20.952 -54.918 1.00 0.00 C ATOM 79 O LEU A 7 -32.756 -21.694 -55.377 1.00 0.00 O ATOM 80 CB LEU A 7 -31.392 -19.993 -57.168 1.00 0.00 C ATOM 81 CG LEU A 7 -31.486 -18.683 -57.952 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.893 -18.102 -57.809 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.465 -17.686 -57.402 1.00 0.00 C ATOM 0 H LEU A 7 -29.387 -19.391 -55.845 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.190 -18.909 -55.486 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.461 -20.506 -57.407 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.206 -20.659 -57.454 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.278 -18.874 -59.005 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.960 -17.168 -58.368 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.621 -18.812 -58.201 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.102 -17.911 -56.757 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.531 -16.752 -57.960 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.673 -17.495 -56.349 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.462 -18.099 -57.504 1.00 0.00 H new ATOM 95 N LYS A 8 -31.274 -21.184 -53.763 1.00 0.00 N ATOM 96 CA LYS A 8 -31.601 -22.354 -52.956 1.00 0.00 C ATOM 97 C LYS A 8 -31.118 -22.169 -51.522 1.00 0.00 C ATOM 98 O LYS A 8 -30.118 -22.764 -51.122 1.00 0.00 O ATOM 99 CB LYS A 8 -30.952 -23.602 -53.559 1.00 0.00 C ATOM 100 CG LYS A 8 -29.444 -23.384 -53.682 1.00 0.00 C ATOM 101 CD LYS A 8 -29.045 -23.398 -55.159 1.00 0.00 C ATOM 102 CE LYS A 8 -29.277 -24.796 -55.737 1.00 0.00 C ATOM 103 NZ LYS A 8 -30.153 -24.697 -56.939 1.00 0.00 N ATOM 0 H LYS A 8 -30.552 -20.582 -53.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.684 -22.475 -52.949 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.155 -24.470 -52.931 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.381 -23.811 -54.539 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -29.165 -22.433 -53.228 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -28.908 -24.164 -53.142 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.630 -22.663 -55.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -27.997 -23.118 -55.266 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -28.324 -25.253 -56.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.740 -25.439 -54.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -30.311 -25.647 -57.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.066 -24.277 -56.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -29.694 -24.098 -57.655 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.773 -21.374 -50.719 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -31.334 -19.372 -49.202 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.512 -18.405 -50.213 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.965 -18.470 -50.687 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.182 -17.519 -51.771 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.891 -18.149 -49.512 1.00 10.00 C HETATM 126 O3 A2G A 10 -35.239 -18.388 -49.892 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.532 -19.041 -48.321 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.877 -20.387 -48.616 1.00 10.00 O HETATM 129 C5 A2G A 10 -32.028 -18.948 -48.051 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.656 -19.868 -46.885 1.00 10.00 C HETATM 131 O6 A2G A 10 -32.512 -19.606 -45.783 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.489 -17.933 -52.996 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.607 -19.122 -53.293 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.725 -16.842 -54.036 1.00 10.00 C HETATM 0 HO4 A2G A 10 -33.248 -20.749 -49.275 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.474 -19.319 -49.697 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -33.097 -16.520 -51.586 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.552 -16.208 -53.717 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.824 -16.238 -54.140 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.968 -17.300 -54.995 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.617 -19.707 -46.598 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.764 -17.920 -47.804 1.00 10.00 H new HETATM 0 H4 A2G A 10 -34.082 -18.710 -47.440 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.772 -17.102 -49.232 1.00 10.00 H new HETATM 0 H2 A2G A 10 -33.182 -19.472 -51.057 1.00 10.00 H new HETATM 0 H15 A2G A 10 -32.275 -20.196 -45.037 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.745 -20.911 -47.188 1.00 10.00 H new