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 Single : A 3 THR OG1 : rot 180:sc= -0.587 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -70:sc= 1.12 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.609 46.163 148.938 1.00 0.00 C HETATM 2 O ACE A 1 -35.345 45.822 149.864 1.00 0.00 O HETATM 3 CH3 ACE A 1 -34.662 47.581 148.377 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.687 48.054 148.492 1.00 0.00 H new HETATM 0 H2 ACE A 1 -34.925 47.544 147.320 1.00 0.00 H new HETATM 0 H3 ACE A 1 -35.412 48.158 148.918 1.00 0.00 H new ATOM 7 N PRO A 2 -33.756 45.342 148.393 1.00 0.00 N ATOM 8 CA PRO A 2 -33.591 43.931 148.834 1.00 0.00 C ATOM 9 C PRO A 2 -32.819 43.829 150.147 1.00 0.00 C ATOM 10 O PRO A 2 -31.841 44.545 150.357 1.00 0.00 O ATOM 11 CB PRO A 2 -32.810 43.259 147.693 1.00 0.00 C ATOM 12 CG PRO A 2 -32.565 44.311 146.651 1.00 0.00 C ATOM 13 CD PRO A 2 -32.851 45.668 147.291 1.00 0.00 C ATOM 0 HA PRO A 2 -34.554 43.457 149.024 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.868 42.851 148.058 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.377 42.427 147.275 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.536 44.265 146.294 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.209 44.152 145.787 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.938 46.143 147.649 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.312 46.356 146.583 1.00 0.00 H new ATOM 21 N THR A 3 -33.262 42.933 151.023 1.00 0.00 N ATOM 22 CA THR A 3 -32.604 42.742 152.312 1.00 0.00 C ATOM 23 C THR A 3 -31.745 41.483 152.292 1.00 0.00 C ATOM 24 O THR A 3 -31.753 40.729 151.319 1.00 0.00 O ATOM 25 CB THR A 3 -33.647 42.627 153.430 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.369 41.479 154.220 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.045 42.506 152.824 1.00 0.00 C ATOM 0 H THR A 3 -34.070 42.330 150.866 1.00 0.00 H new ATOM 0 HA THR A 3 -31.967 43.606 152.499 1.00 0.00 H new ATOM 0 HB THR A 3 -33.604 43.519 154.056 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.034 41.406 154.936 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.782 42.425 153.623 1.00 0.00 H new ATOM 0 HG22 THR A 3 -35.258 43.389 152.222 1.00 0.00 H new ATOM 0 HG23 THR A 3 -35.093 41.618 152.194 1.00 0.00 H new ATOM 35 N THR A 4 -31.000 41.263 153.371 1.00 0.00 N ATOM 36 CA THR A 4 -30.137 40.090 153.463 1.00 0.00 C ATOM 37 C THR A 4 -29.971 39.656 154.915 1.00 0.00 C ATOM 38 O THR A 4 -29.800 40.489 155.806 1.00 0.00 O ATOM 39 CB THR A 4 -28.766 40.404 152.861 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.995 39.212 152.798 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.048 41.434 153.734 1.00 0.00 C ATOM 0 H THR A 4 -30.976 41.875 154.187 1.00 0.00 H new ATOM 0 HA THR A 4 -30.602 39.276 152.906 1.00 0.00 H new ATOM 0 HB THR A 4 -28.893 40.808 151.857 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.117 39.411 152.411 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.071 41.657 153.305 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.641 42.347 153.781 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.919 41.032 154.739 1.00 0.00 H new ATOM 49 N THR A 5 -30.021 38.351 155.149 1.00 0.00 N ATOM 50 CA THR A 5 -29.873 37.818 156.499 1.00 0.00 C ATOM 51 C THR A 5 -29.416 36.359 156.472 1.00 0.00 C ATOM 52 O THR A 5 -30.199 35.453 156.758 1.00 0.00 O ATOM 53 CB THR A 5 -31.205 37.920 157.246 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.175 37.066 158.381 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.346 37.501 156.319 1.00 0.00 C ATOM 0 H THR A 5 -30.162 37.645 154.427 1.00 0.00 H new ATOM 0 HA THR A 5 -29.113 38.407 157.013 1.00 0.00 H new ATOM 0 HB THR A 5 -31.363 38.949 157.569 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.194 36.131 158.088 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.294 37.574 156.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.368 38.157 155.449 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.191 36.472 155.994 1.00 0.00 H new ATOM 63 N PRO A 6 -28.175 36.114 156.138 1.00 0.00 N ATOM 64 CA PRO A 6 -27.613 34.738 156.077 1.00 0.00 C ATOM 65 C PRO A 6 -27.335 34.169 157.465 1.00 0.00 C ATOM 66 O PRO A 6 -27.498 34.859 158.472 1.00 0.00 O ATOM 67 CB PRO A 6 -26.307 34.890 155.281 1.00 0.00 C ATOM 68 CG PRO A 6 -26.179 36.339 154.920 1.00 0.00 C ATOM 69 CD PRO A 6 -27.172 37.117 155.782 1.00 0.00 C ATOM 0 HA PRO A 6 -28.313 34.042 155.614 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.453 34.564 155.875 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.327 34.270 154.385 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.162 36.689 155.096 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.390 36.490 153.861 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.693 37.537 156.666 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.614 37.949 155.234 1.00 0.00 H new ATOM 77 N LEU A 7 -26.917 32.909 157.513 1.00 0.00 N ATOM 78 CA LEU A 7 -26.620 32.262 158.786 1.00 0.00 C ATOM 79 C LEU A 7 -25.731 33.155 159.646 1.00 0.00 C ATOM 80 O LEU A 7 -26.163 33.665 160.679 1.00 0.00 O ATOM 81 CB LEU A 7 -25.922 30.922 158.543 1.00 0.00 C ATOM 82 CG LEU A 7 -26.659 29.815 159.297 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.729 30.169 160.784 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.078 29.678 158.740 1.00 0.00 C ATOM 0 H LEU A 7 -26.777 32.319 156.693 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.559 32.090 159.312 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.903 30.699 157.476 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.886 30.975 158.876 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.125 28.873 159.172 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.255 29.380 161.322 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.719 30.269 161.182 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.263 31.111 160.909 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.605 28.889 159.277 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.611 30.621 158.866 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.030 29.427 157.680 1.00 0.00 H new ATOM 96 N LYS A 8 -24.488 33.337 159.212 1.00 0.00 N ATOM 97 CA LYS A 8 -23.547 34.171 159.951 1.00 0.00 C ATOM 98 C LYS A 8 -22.470 34.718 159.020 1.00 0.00 C ATOM 99 O LYS A 8 -22.331 35.933 158.877 1.00 0.00 O ATOM 100 CB LYS A 8 -22.894 33.356 161.068 1.00 0.00 C ATOM 101 CG LYS A 8 -22.190 34.300 162.044 1.00 0.00 C ATOM 102 CD LYS A 8 -21.378 33.482 163.051 1.00 0.00 C ATOM 103 CE LYS A 8 -19.940 33.338 162.550 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.276 32.210 163.264 1.00 0.00 N ATOM 0 H LYS A 8 -24.111 32.922 158.360 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.094 35.008 160.385 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.648 32.769 161.593 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.177 32.651 160.647 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.535 34.980 161.500 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.924 34.914 162.566 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.388 33.971 164.025 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.828 32.498 163.184 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.934 33.156 161.475 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.390 34.264 162.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.298 32.111 162.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.269 32.402 164.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.797 31.329 163.081 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.696 33.889 158.374 1.00 0.00 N TER 121 NH2 A 9