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 Set 1.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.699 42.483 147.655 1.00 0.00 C HETATM 2 O ACE A 1 -32.347 43.544 148.172 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.826 42.354 146.140 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.152 41.575 145.783 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.852 42.092 145.882 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.565 43.303 145.671 1.00 0.00 H new ATOM 7 N PRO A 2 -32.976 41.424 148.365 1.00 0.00 N ATOM 8 CA PRO A 2 -32.898 41.400 149.850 1.00 0.00 C ATOM 9 C PRO A 2 -31.625 42.070 150.366 1.00 0.00 C ATOM 10 O PRO A 2 -30.756 42.457 149.585 1.00 0.00 O ATOM 11 CB PRO A 2 -32.911 39.906 150.212 1.00 0.00 C ATOM 12 CG PRO A 2 -32.994 39.144 148.922 1.00 0.00 C ATOM 13 CD PRO A 2 -33.398 40.131 147.829 1.00 0.00 C ATOM 0 HA PRO A 2 -33.721 41.952 150.304 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.011 39.635 150.763 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.760 39.672 150.854 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -32.034 38.683 148.687 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.724 38.338 148.999 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.904 39.908 146.884 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.471 40.105 147.641 1.00 0.00 H new ATOM 21 N THR A 3 -31.525 42.203 151.684 1.00 0.00 N ATOM 22 CA THR A 3 -30.357 42.827 152.293 1.00 0.00 C ATOM 23 C THR A 3 -30.131 42.285 153.701 1.00 0.00 C ATOM 24 O THR A 3 -28.994 42.085 154.125 1.00 0.00 O ATOM 25 CB THR A 3 -30.546 44.344 152.351 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.718 44.702 151.633 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.332 45.036 151.729 1.00 0.00 C ATOM 0 H THR A 3 -32.234 41.889 152.347 1.00 0.00 H new ATOM 0 HA THR A 3 -29.484 42.593 151.683 1.00 0.00 H new ATOM 0 HB THR A 3 -30.647 44.658 153.390 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.841 45.674 151.671 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.468 46.117 151.771 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.434 44.762 152.282 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.228 44.724 150.690 1.00 0.00 H new ATOM 35 N THR A 4 -31.225 42.050 154.421 1.00 0.00 N ATOM 36 CA THR A 4 -31.134 41.532 155.780 1.00 0.00 C ATOM 37 C THR A 4 -31.129 40.007 155.773 1.00 0.00 C ATOM 38 O THR A 4 -30.924 39.382 154.732 1.00 0.00 O ATOM 39 CB THR A 4 -32.317 42.036 156.611 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.516 41.441 156.133 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.415 43.556 156.492 1.00 0.00 C ATOM 0 H THR A 4 -32.176 42.209 154.088 1.00 0.00 H new ATOM 0 HA THR A 4 -30.202 41.885 156.222 1.00 0.00 H new ATOM 0 HB THR A 4 -32.169 41.766 157.657 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.275 41.761 156.665 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.257 43.914 157.084 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.495 44.010 156.859 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.563 43.830 155.448 1.00 0.00 H new ATOM 49 N THR A 5 -31.355 39.413 156.941 1.00 0.00 N ATOM 50 CA THR A 5 -31.374 37.959 157.056 1.00 0.00 C ATOM 51 C THR A 5 -30.005 37.378 156.718 1.00 0.00 C ATOM 52 O THR A 5 -29.812 36.795 155.652 1.00 0.00 O ATOM 53 CB THR A 5 -32.427 37.374 156.113 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.591 38.187 156.142 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.782 35.954 156.560 1.00 0.00 C ATOM 0 H THR A 5 -31.526 39.911 157.814 1.00 0.00 H new ATOM 0 HA THR A 5 -31.623 37.697 158.084 1.00 0.00 H new ATOM 0 HB THR A 5 -32.030 37.344 155.098 1.00 0.00 H new ATOM 0 HG1 THR A 5 -34.266 37.814 155.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.532 35.538 155.888 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.888 35.331 156.536 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.179 35.981 157.575 1.00 0.00 H new ATOM 63 N PRO A 6 -29.061 37.527 157.608 1.00 0.00 N ATOM 64 CA PRO A 6 -27.679 37.012 157.417 1.00 0.00 C ATOM 65 C PRO A 6 -27.601 35.499 157.609 1.00 0.00 C ATOM 66 O PRO A 6 -28.512 34.887 158.166 1.00 0.00 O ATOM 67 CB PRO A 6 -26.847 37.741 158.484 1.00 0.00 C ATOM 68 CG PRO A 6 -27.785 38.641 159.233 1.00 0.00 C ATOM 69 CD PRO A 6 -29.209 38.205 158.894 1.00 0.00 C ATOM 0 HA PRO A 6 -27.319 37.194 156.404 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.376 37.027 159.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.046 38.318 158.021 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.608 38.571 160.306 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.625 39.682 158.951 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.617 37.539 159.654 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.884 39.058 158.823 1.00 0.00 H new ATOM 77 N LEU A 7 -26.506 34.905 157.147 1.00 0.00 N ATOM 78 CA LEU A 7 -26.320 33.464 157.274 1.00 0.00 C ATOM 79 C LEU A 7 -25.445 33.141 158.482 1.00 0.00 C ATOM 80 O LEU A 7 -25.836 32.365 159.353 1.00 0.00 O ATOM 81 CB LEU A 7 -25.668 32.907 156.007 1.00 0.00 C ATOM 82 CG LEU A 7 -26.409 33.436 154.777 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.533 34.459 154.053 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.720 32.273 153.832 1.00 0.00 C ATOM 0 H LEU A 7 -25.739 35.394 156.685 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.297 33.002 157.413 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.619 33.200 155.966 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.695 31.817 156.020 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.339 33.911 155.090 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.061 34.835 153.177 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.309 35.287 154.725 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.603 33.985 153.740 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.248 32.648 152.955 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.789 31.799 153.520 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.344 31.543 154.347 1.00 0.00 H new ATOM 96 N LYS A 8 -24.261 33.742 158.526 1.00 0.00 N ATOM 97 CA LYS A 8 -23.339 33.511 159.632 1.00 0.00 C ATOM 98 C LYS A 8 -22.389 34.693 159.794 1.00 0.00 C ATOM 99 O LYS A 8 -22.632 35.766 159.241 1.00 0.00 O ATOM 100 CB LYS A 8 -22.531 32.236 159.381 1.00 0.00 C ATOM 101 CG LYS A 8 -22.524 31.379 160.648 1.00 0.00 C ATOM 102 CD LYS A 8 -21.708 32.081 161.735 1.00 0.00 C ATOM 103 CE LYS A 8 -21.502 31.128 162.915 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.163 30.483 162.804 1.00 0.00 N ATOM 0 H LYS A 8 -23.919 34.388 157.815 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.921 33.399 160.547 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.964 31.676 158.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.510 32.490 159.095 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.544 31.214 160.994 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.098 30.399 160.434 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.744 32.395 161.335 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.224 32.982 162.067 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -21.578 31.674 163.855 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.284 30.369 162.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.022 29.835 163.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.108 29.949 161.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.423 31.214 162.816 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.314 34.560 160.523 1.00 0.00 N TER 121 NH2 A 9