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= -0.105 USER MOD Single : A 4 THR OG1 : rot -68:sc= 1.21 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.053 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= -2.19 (180deg=-2.39) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.325 43.545 150.492 1.00 0.00 C HETATM 2 O ACE A 1 -34.347 42.479 149.877 1.00 0.00 O HETATM 3 CH3 ACE A 1 -35.442 43.911 151.464 1.00 0.00 C HETATM 0 H1 ACE A 1 -35.025 44.052 152.461 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.921 44.834 151.137 1.00 0.00 H new HETATM 0 H3 ACE A 1 -36.180 43.109 151.489 1.00 0.00 H new ATOM 7 N PRO A 2 -33.358 44.409 150.348 1.00 0.00 N ATOM 8 CA PRO A 2 -32.204 44.190 149.435 1.00 0.00 C ATOM 9 C PRO A 2 -31.642 42.775 149.554 1.00 0.00 C ATOM 10 O PRO A 2 -31.749 41.974 148.625 1.00 0.00 O ATOM 11 CB PRO A 2 -31.162 45.229 149.878 1.00 0.00 C ATOM 12 CG PRO A 2 -31.762 45.994 151.021 1.00 0.00 C ATOM 13 CD PRO A 2 -33.259 45.693 151.040 1.00 0.00 C ATOM 0 HA PRO A 2 -32.492 44.300 148.390 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.237 44.741 150.184 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.912 45.899 149.055 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.300 45.700 151.963 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -31.587 47.063 150.900 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.643 45.631 152.058 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.831 46.469 150.531 1.00 0.00 H new ATOM 21 N THR A 3 -31.044 42.477 150.703 1.00 0.00 N ATOM 22 CA THR A 3 -30.468 41.156 150.933 1.00 0.00 C ATOM 23 C THR A 3 -31.401 40.308 151.791 1.00 0.00 C ATOM 24 O THR A 3 -32.257 40.834 152.503 1.00 0.00 O ATOM 25 CB THR A 3 -29.113 41.291 151.629 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.659 40.007 152.031 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.254 42.193 152.856 1.00 0.00 C ATOM 0 H THR A 3 -30.946 43.126 151.484 1.00 0.00 H new ATOM 0 HA THR A 3 -30.333 40.666 149.969 1.00 0.00 H new ATOM 0 HB THR A 3 -28.393 41.732 150.940 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.790 40.092 152.476 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.287 42.288 153.351 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.601 43.178 152.545 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.974 41.756 153.548 1.00 0.00 H new ATOM 35 N THR A 4 -31.229 38.992 151.720 1.00 0.00 N ATOM 36 CA THR A 4 -32.061 38.079 152.496 1.00 0.00 C ATOM 37 C THR A 4 -31.442 37.822 153.866 1.00 0.00 C ATOM 38 O THR A 4 -30.965 36.723 154.146 1.00 0.00 O ATOM 39 CB THR A 4 -32.219 36.753 151.748 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.644 35.747 152.657 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.879 36.351 151.129 1.00 0.00 C ATOM 0 H THR A 4 -30.526 38.536 151.138 1.00 0.00 H new ATOM 0 HA THR A 4 -33.040 38.538 152.633 1.00 0.00 H new ATOM 0 HB THR A 4 -32.961 36.867 150.958 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.920 35.548 153.287 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.993 35.407 150.597 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.554 37.123 150.432 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.134 36.236 151.917 1.00 0.00 H new ATOM 49 N THR A 5 -31.452 38.845 154.715 1.00 0.00 N ATOM 50 CA THR A 5 -30.888 38.719 156.054 1.00 0.00 C ATOM 51 C THR A 5 -29.446 38.226 155.984 1.00 0.00 C ATOM 52 O THR A 5 -29.026 37.640 154.986 1.00 0.00 O ATOM 53 CB THR A 5 -31.724 37.740 156.882 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.035 38.331 158.137 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.932 36.451 157.106 1.00 0.00 C ATOM 0 H THR A 5 -31.841 39.763 154.502 1.00 0.00 H new ATOM 0 HA THR A 5 -30.902 39.701 156.528 1.00 0.00 H new ATOM 0 HB THR A 5 -32.646 37.508 156.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.572 37.707 158.669 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.529 35.755 157.696 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.693 35.999 156.143 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.009 36.679 157.639 1.00 0.00 H new ATOM 63 N PRO A 6 -28.691 38.454 157.023 1.00 0.00 N ATOM 64 CA PRO A 6 -27.267 38.029 157.100 1.00 0.00 C ATOM 65 C PRO A 6 -27.132 36.529 157.349 1.00 0.00 C ATOM 66 O PRO A 6 -28.058 35.760 157.089 1.00 0.00 O ATOM 67 CB PRO A 6 -26.690 38.831 158.277 1.00 0.00 C ATOM 68 CG PRO A 6 -27.803 39.680 158.818 1.00 0.00 C ATOM 69 CD PRO A 6 -29.112 39.144 158.241 1.00 0.00 C ATOM 0 HA PRO A 6 -26.741 38.216 156.164 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.306 38.163 159.047 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.856 39.452 157.949 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.820 39.641 159.907 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.660 40.724 158.538 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.609 38.466 158.935 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.814 39.949 158.024 1.00 0.00 H new ATOM 77 N LEU A 7 -25.972 36.120 157.854 1.00 0.00 N ATOM 78 CA LEU A 7 -25.727 34.710 158.134 1.00 0.00 C ATOM 79 C LEU A 7 -25.044 34.544 159.488 1.00 0.00 C ATOM 80 O LEU A 7 -24.416 35.473 159.996 1.00 0.00 O ATOM 81 CB LEU A 7 -24.846 34.106 157.039 1.00 0.00 C ATOM 82 CG LEU A 7 -25.517 34.301 155.679 1.00 0.00 C ATOM 83 CD1 LEU A 7 -24.936 35.540 154.996 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.262 33.071 154.804 1.00 0.00 C ATOM 0 H LEU A 7 -25.193 36.740 158.076 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.685 34.191 158.157 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -23.865 34.581 157.044 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.687 33.045 157.229 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.590 34.433 155.819 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.414 35.679 154.026 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.116 36.417 155.618 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -23.863 35.409 154.856 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -25.740 33.209 153.834 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -24.189 32.940 154.664 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.675 32.187 155.290 1.00 0.00 H new ATOM 96 N LYS A 8 -25.172 33.356 160.068 1.00 0.00 N ATOM 97 CA LYS A 8 -24.563 33.078 161.363 1.00 0.00 C ATOM 98 C LYS A 8 -25.110 34.026 162.426 1.00 0.00 C ATOM 99 O LYS A 8 -25.022 35.245 162.276 1.00 0.00 O ATOM 100 CB LYS A 8 -23.044 33.234 161.271 1.00 0.00 C ATOM 101 CG LYS A 8 -22.369 32.224 162.200 1.00 0.00 C ATOM 102 CD LYS A 8 -22.270 30.869 161.495 1.00 0.00 C ATOM 103 CE LYS A 8 -20.899 30.737 160.830 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.552 32.018 160.152 1.00 0.00 N ATOM 0 H LYS A 8 -25.689 32.574 159.665 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.806 32.054 161.645 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.713 33.077 160.244 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.755 34.248 161.547 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.375 32.576 162.476 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.940 32.125 163.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.416 30.062 162.213 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.058 30.778 160.748 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.143 30.491 161.576 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.910 29.922 160.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.652 31.908 159.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.303 32.269 159.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.458 32.772 160.862 1.00 0.00 H new HETATM 118 N NH2 A 9 -25.671 33.537 163.497 1.00 0.00 N TER 121 NH2 A 9