USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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= 0.00892 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.524 USER MOD Single : A 8 LYS NZ :NH3+ -113:sc= -1.58 (180deg=-3.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.309 45.412 149.190 1.00 0.00 C HETATM 2 O ACE A 1 -33.109 45.056 150.056 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.231 46.869 148.748 1.00 0.00 C HETATM 0 H1 ACE A 1 -31.229 47.254 148.939 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.449 46.938 147.682 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.959 47.458 149.306 1.00 0.00 H new ATOM 7 N PRO A 2 -31.496 44.572 148.611 1.00 0.00 N ATOM 8 CA PRO A 2 -31.458 43.121 148.938 1.00 0.00 C ATOM 9 C PRO A 2 -31.496 42.874 150.443 1.00 0.00 C ATOM 10 O PRO A 2 -30.481 42.995 151.128 1.00 0.00 O ATOM 11 CB PRO A 2 -30.133 42.626 148.337 1.00 0.00 C ATOM 12 CG PRO A 2 -29.470 43.812 147.698 1.00 0.00 C ATOM 13 CD PRO A 2 -30.520 44.916 147.577 1.00 0.00 C ATOM 0 HA PRO A 2 -32.325 42.596 148.537 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.495 42.198 149.110 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.312 41.842 147.601 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.626 44.150 148.300 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.076 43.548 146.716 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.087 45.902 147.745 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.974 44.932 146.586 1.00 0.00 H new ATOM 21 N THR A 3 -32.674 42.527 150.951 1.00 0.00 N ATOM 22 CA THR A 3 -32.832 42.264 152.377 1.00 0.00 C ATOM 23 C THR A 3 -31.882 41.160 152.828 1.00 0.00 C ATOM 24 O THR A 3 -31.531 40.273 152.049 1.00 0.00 O ATOM 25 CB THR A 3 -34.276 41.852 152.675 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.166 42.750 152.028 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.518 41.890 154.185 1.00 0.00 C ATOM 0 H THR A 3 -33.527 42.422 150.402 1.00 0.00 H new ATOM 0 HA THR A 3 -32.594 43.176 152.924 1.00 0.00 H new ATOM 0 HB THR A 3 -34.449 40.841 152.307 1.00 0.00 H new ATOM 0 HG1 THR A 3 -36.091 42.486 152.216 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.546 41.597 154.396 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.835 41.200 154.680 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.346 42.900 154.556 1.00 0.00 H new ATOM 35 N THR A 4 -31.470 41.220 154.089 1.00 0.00 N ATOM 36 CA THR A 4 -30.560 40.219 154.633 1.00 0.00 C ATOM 37 C THR A 4 -31.340 39.046 155.218 1.00 0.00 C ATOM 38 O THR A 4 -32.545 39.145 155.452 1.00 0.00 O ATOM 39 CB THR A 4 -29.683 40.844 155.720 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.396 39.870 156.714 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.421 42.023 156.357 1.00 0.00 C ATOM 0 H THR A 4 -31.749 41.945 154.750 1.00 0.00 H new ATOM 0 HA THR A 4 -29.928 39.853 153.823 1.00 0.00 H new ATOM 0 HB THR A 4 -28.751 41.197 155.277 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.833 40.269 157.410 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.796 42.468 157.131 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.641 42.770 155.594 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.353 41.672 156.800 1.00 0.00 H new ATOM 49 N THR A 5 -30.646 37.938 155.455 1.00 0.00 N ATOM 50 CA THR A 5 -31.285 36.752 156.014 1.00 0.00 C ATOM 51 C THR A 5 -30.251 35.852 156.683 1.00 0.00 C ATOM 52 O THR A 5 -30.472 35.346 157.784 1.00 0.00 O ATOM 53 CB THR A 5 -32.001 35.974 154.908 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.929 36.708 153.693 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.467 35.767 155.294 1.00 0.00 C ATOM 0 H THR A 5 -29.648 37.836 155.270 1.00 0.00 H new ATOM 0 HA THR A 5 -32.011 37.072 156.762 1.00 0.00 H new ATOM 0 HB THR A 5 -31.522 35.004 154.777 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.386 36.211 152.983 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.976 35.213 154.505 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.522 35.205 156.226 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.949 36.736 155.426 1.00 0.00 H new ATOM 63 N PRO A 6 -29.136 35.648 156.038 1.00 0.00 N ATOM 64 CA PRO A 6 -28.038 34.795 156.566 1.00 0.00 C ATOM 65 C PRO A 6 -27.253 35.495 157.672 1.00 0.00 C ATOM 66 O PRO A 6 -27.251 36.722 157.765 1.00 0.00 O ATOM 67 CB PRO A 6 -27.140 34.527 155.347 1.00 0.00 C ATOM 68 CG PRO A 6 -27.764 35.232 154.179 1.00 0.00 C ATOM 69 CD PRO A 6 -28.799 36.210 154.730 1.00 0.00 C ATOM 0 HA PRO A 6 -28.422 33.880 157.017 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.129 34.895 155.524 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.061 33.457 155.154 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.006 35.761 153.602 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.235 34.515 153.506 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.392 37.217 154.819 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.674 36.275 154.083 1.00 0.00 H new ATOM 77 N LEU A 7 -26.587 34.705 158.509 1.00 0.00 N ATOM 78 CA LEU A 7 -25.801 35.260 159.605 1.00 0.00 C ATOM 79 C LEU A 7 -24.530 34.445 159.819 1.00 0.00 C ATOM 80 O LEU A 7 -23.568 34.924 160.420 1.00 0.00 O ATOM 81 CB LEU A 7 -26.630 35.264 160.891 1.00 0.00 C ATOM 82 CG LEU A 7 -27.251 33.882 161.103 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.947 33.397 162.521 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.766 33.972 160.909 1.00 0.00 C ATOM 0 H LEU A 7 -26.576 33.687 158.450 1.00 0.00 H new ATOM 0 HA LEU A 7 -25.524 36.282 159.348 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.000 35.526 161.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.412 36.020 160.829 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.831 33.180 160.382 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.390 32.412 162.672 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.868 33.335 162.661 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.367 34.098 163.243 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.211 32.988 161.059 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.184 34.674 161.631 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.984 34.318 159.898 1.00 0.00 H new ATOM 96 N LYS A 8 -24.532 33.213 159.323 1.00 0.00 N ATOM 97 CA LYS A 8 -23.373 32.339 159.466 1.00 0.00 C ATOM 98 C LYS A 8 -23.055 32.108 160.939 1.00 0.00 C ATOM 99 O LYS A 8 -23.684 32.705 161.814 1.00 0.00 O ATOM 100 CB LYS A 8 -22.160 32.964 158.773 1.00 0.00 C ATOM 101 CG LYS A 8 -22.581 33.517 157.410 1.00 0.00 C ATOM 102 CD LYS A 8 -21.337 33.924 156.618 1.00 0.00 C ATOM 103 CE LYS A 8 -20.560 34.987 157.397 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.632 34.321 158.354 1.00 0.00 N ATOM 0 H LYS A 8 -25.318 32.799 158.821 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.604 31.381 159.001 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.747 33.762 159.389 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.375 32.218 158.648 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.146 32.765 156.859 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.239 34.376 157.542 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.705 33.054 156.441 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.626 34.312 155.641 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.998 35.619 156.709 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.251 35.636 157.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.939 34.517 159.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.641 33.294 158.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.668 34.686 158.214 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.109 31.272 161.270 1.00 0.00 N TER 121 NH2 A 9