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 USER MOD Single : A 4 THR OG1 : rot 58:sc= 0.718 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.978 USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= -0.387 (180deg=-0.616) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.871 41.872 147.364 1.00 0.00 C HETATM 2 O ACE A 1 -30.639 40.763 147.845 1.00 0.00 O HETATM 3 CH3 ACE A 1 -31.236 42.026 145.891 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.224 42.479 145.806 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.501 42.663 145.399 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.245 41.046 145.414 1.00 0.00 H new ATOM 7 N PRO A 2 -30.819 42.962 148.079 1.00 0.00 N ATOM 8 CA PRO A 2 -30.477 42.968 149.526 1.00 0.00 C ATOM 9 C PRO A 2 -31.204 41.864 150.289 1.00 0.00 C ATOM 10 O PRO A 2 -32.221 41.345 149.830 1.00 0.00 O ATOM 11 CB PRO A 2 -30.919 44.355 150.020 1.00 0.00 C ATOM 12 CG PRO A 2 -31.496 45.078 148.839 1.00 0.00 C ATOM 13 CD PRO A 2 -31.083 44.313 147.584 1.00 0.00 C ATOM 0 HA PRO A 2 -29.415 42.781 149.688 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.659 44.263 150.815 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.073 44.905 150.433 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -32.582 45.131 148.915 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -31.129 46.104 148.801 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.873 44.318 146.833 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.199 44.750 147.120 1.00 0.00 H new ATOM 21 N THR A 3 -30.676 41.512 151.457 1.00 0.00 N ATOM 22 CA THR A 3 -31.282 40.469 152.276 1.00 0.00 C ATOM 23 C THR A 3 -31.127 40.793 153.759 1.00 0.00 C ATOM 24 O THR A 3 -30.030 40.713 154.309 1.00 0.00 O ATOM 25 CB THR A 3 -30.626 39.120 151.975 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.745 39.261 150.869 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.705 38.088 151.642 1.00 0.00 C ATOM 0 H THR A 3 -29.835 41.931 151.855 1.00 0.00 H new ATOM 0 HA THR A 3 -32.344 40.417 152.036 1.00 0.00 H new ATOM 0 HB THR A 3 -30.065 38.786 152.848 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.322 38.398 150.675 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.236 37.128 151.428 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.380 37.981 152.491 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.268 38.419 150.770 1.00 0.00 H new ATOM 35 N THR A 4 -32.234 41.159 154.398 1.00 0.00 N ATOM 36 CA THR A 4 -32.208 41.493 155.817 1.00 0.00 C ATOM 37 C THR A 4 -32.444 40.247 156.665 1.00 0.00 C ATOM 38 O THR A 4 -33.533 40.046 157.202 1.00 0.00 O ATOM 39 CB THR A 4 -33.285 42.535 156.129 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.556 42.028 155.745 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.992 43.821 155.355 1.00 0.00 C ATOM 0 H THR A 4 -33.152 41.231 153.960 1.00 0.00 H new ATOM 0 HA THR A 4 -31.226 41.902 156.056 1.00 0.00 H new ATOM 0 HB THR A 4 -33.286 42.749 157.198 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.729 41.187 156.217 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.759 44.562 155.578 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.017 44.209 155.649 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.991 43.610 154.286 1.00 0.00 H new ATOM 49 N THR A 5 -31.414 39.414 156.782 1.00 0.00 N ATOM 50 CA THR A 5 -31.521 38.189 157.567 1.00 0.00 C ATOM 51 C THR A 5 -30.145 37.739 158.047 1.00 0.00 C ATOM 52 O THR A 5 -29.132 38.365 157.736 1.00 0.00 O ATOM 53 CB THR A 5 -32.156 37.081 156.723 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.168 36.117 156.390 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.738 37.683 155.443 1.00 0.00 C ATOM 0 H THR A 5 -30.503 39.563 156.347 1.00 0.00 H new ATOM 0 HA THR A 5 -32.149 38.390 158.435 1.00 0.00 H new ATOM 0 HB THR A 5 -32.954 36.602 157.291 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.573 35.406 155.851 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.190 36.894 154.842 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.496 38.422 155.701 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.943 38.163 154.872 1.00 0.00 H new ATOM 63 N PRO A 6 -30.100 36.672 158.796 1.00 0.00 N ATOM 64 CA PRO A 6 -28.830 36.112 159.334 1.00 0.00 C ATOM 65 C PRO A 6 -28.030 35.377 158.262 1.00 0.00 C ATOM 66 O PRO A 6 -28.585 34.608 157.477 1.00 0.00 O ATOM 67 CB PRO A 6 -29.276 35.144 160.441 1.00 0.00 C ATOM 68 CG PRO A 6 -30.775 35.195 160.491 1.00 0.00 C ATOM 69 CD PRO A 6 -31.254 35.878 159.213 1.00 0.00 C ATOM 0 HA PRO A 6 -28.169 36.897 159.701 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.931 34.132 160.230 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -28.848 35.433 161.401 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -31.190 34.190 160.567 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -31.111 35.746 161.369 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -31.537 35.151 158.452 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -32.127 36.504 159.396 1.00 0.00 H new ATOM 77 N LEU A 7 -26.724 35.621 158.235 1.00 0.00 N ATOM 78 CA LEU A 7 -25.857 34.977 157.255 1.00 0.00 C ATOM 79 C LEU A 7 -24.560 34.512 157.910 1.00 0.00 C ATOM 80 O LEU A 7 -23.548 34.317 157.237 1.00 0.00 O ATOM 81 CB LEU A 7 -25.536 35.952 156.120 1.00 0.00 C ATOM 82 CG LEU A 7 -26.721 36.022 155.156 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.781 37.413 154.520 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.549 34.968 154.061 1.00 0.00 C ATOM 0 H LEU A 7 -26.246 36.255 158.875 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.379 34.109 156.852 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.325 36.941 156.525 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.641 35.627 155.590 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.645 35.833 155.702 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.626 37.463 153.833 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.903 38.165 155.300 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -25.857 37.603 153.974 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.393 35.017 153.373 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.625 35.158 153.515 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.506 33.977 154.513 1.00 0.00 H new ATOM 96 N LYS A 8 -24.599 34.335 159.227 1.00 0.00 N ATOM 97 CA LYS A 8 -23.421 33.892 159.964 1.00 0.00 C ATOM 98 C LYS A 8 -22.276 34.885 159.790 1.00 0.00 C ATOM 99 O LYS A 8 -21.271 34.805 160.496 1.00 0.00 O ATOM 100 CB LYS A 8 -22.982 32.513 159.466 1.00 0.00 C ATOM 101 CG LYS A 8 -22.259 31.771 160.591 1.00 0.00 C ATOM 102 CD LYS A 8 -21.574 30.526 160.025 1.00 0.00 C ATOM 103 CE LYS A 8 -20.080 30.802 159.841 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.898 31.962 158.923 1.00 0.00 N ATOM 0 H LYS A 8 -25.427 34.490 159.802 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.678 33.832 161.022 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.849 31.940 159.137 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.324 32.619 158.604 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.521 32.425 161.057 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.969 31.487 161.368 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.718 29.681 160.699 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.024 30.253 159.071 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.617 31.011 160.805 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.584 29.921 159.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.892 32.055 158.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.454 31.810 158.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.221 32.831 159.394 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.368 35.822 158.887 1.00 0.00 N TER 121 NH2 A 9