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 33:sc= 0.291 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 5 THR OG1 : rot -16:sc= 0.714 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.789 46.013 148.491 1.00 0.00 C HETATM 2 O ACE A 1 -33.432 46.517 149.411 1.00 0.00 O HETATM 3 CH3 ACE A 1 -31.985 46.881 147.529 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.933 46.601 147.579 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.352 46.735 146.513 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.094 47.929 147.807 1.00 0.00 H new ATOM 7 N PRO A 2 -32.760 44.724 148.290 1.00 0.00 N ATOM 8 CA PRO A 2 -33.494 43.753 149.146 1.00 0.00 C ATOM 9 C PRO A 2 -32.804 43.544 150.492 1.00 0.00 C ATOM 10 O PRO A 2 -31.705 44.049 150.724 1.00 0.00 O ATOM 11 CB PRO A 2 -33.502 42.451 148.331 1.00 0.00 C ATOM 12 CG PRO A 2 -32.780 42.733 147.046 1.00 0.00 C ATOM 13 CD PRO A 2 -32.024 44.048 147.223 1.00 0.00 C ATOM 0 HA PRO A 2 -34.497 44.107 149.385 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.011 41.649 148.881 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.523 42.125 148.136 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -32.090 41.923 146.808 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.485 42.805 146.218 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.983 43.879 147.498 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.019 44.635 146.305 1.00 0.00 H new ATOM 21 N THR A 3 -33.458 42.797 151.377 1.00 0.00 N ATOM 22 CA THR A 3 -32.898 42.527 152.696 1.00 0.00 C ATOM 23 C THR A 3 -32.251 41.148 152.732 1.00 0.00 C ATOM 24 O THR A 3 -32.863 40.154 152.342 1.00 0.00 O ATOM 25 CB THR A 3 -34.000 42.605 153.756 1.00 0.00 C ATOM 26 OG1 THR A 3 -34.932 41.555 153.544 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.713 43.954 153.655 1.00 0.00 C ATOM 0 H THR A 3 -34.369 42.371 151.206 1.00 0.00 H new ATOM 0 HA THR A 3 -32.136 43.277 152.908 1.00 0.00 H new ATOM 0 HB THR A 3 -33.560 42.505 154.748 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.465 40.770 153.188 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.497 44.008 154.410 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.995 44.758 153.819 1.00 0.00 H new ATOM 0 HG23 THR A 3 -35.155 44.058 152.664 1.00 0.00 H new ATOM 35 N THR A 4 -31.009 41.093 153.204 1.00 0.00 N ATOM 36 CA THR A 4 -30.288 39.828 153.286 1.00 0.00 C ATOM 37 C THR A 4 -30.547 39.151 154.627 1.00 0.00 C ATOM 38 O THR A 4 -31.277 39.675 155.468 1.00 0.00 O ATOM 39 CB THR A 4 -28.787 40.071 153.115 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.214 40.383 154.377 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.562 41.234 152.149 1.00 0.00 C ATOM 0 H THR A 4 -30.484 41.903 153.533 1.00 0.00 H new ATOM 0 HA THR A 4 -30.643 39.176 152.488 1.00 0.00 H new ATOM 0 HB THR A 4 -28.317 39.174 152.713 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.252 40.537 154.270 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.492 41.405 152.029 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.002 40.993 151.181 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.031 42.134 152.547 1.00 0.00 H new ATOM 49 N THR A 5 -29.944 37.982 154.820 1.00 0.00 N ATOM 50 CA THR A 5 -30.117 37.241 156.065 1.00 0.00 C ATOM 51 C THR A 5 -28.955 36.277 156.280 1.00 0.00 C ATOM 52 O THR A 5 -29.099 35.066 156.116 1.00 0.00 O ATOM 53 CB THR A 5 -31.431 36.458 156.028 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.518 37.366 155.901 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.585 35.652 157.319 1.00 0.00 C ATOM 0 H THR A 5 -29.336 37.530 154.137 1.00 0.00 H new ATOM 0 HA THR A 5 -30.141 37.953 156.890 1.00 0.00 H new ATOM 0 HB THR A 5 -31.424 35.777 155.177 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.215 38.272 156.119 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.522 35.095 157.291 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.752 34.956 157.415 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.592 36.330 158.173 1.00 0.00 H new ATOM 63 N PRO A 6 -27.814 36.796 156.642 1.00 0.00 N ATOM 64 CA PRO A 6 -26.594 35.982 156.890 1.00 0.00 C ATOM 65 C PRO A 6 -26.663 35.241 158.223 1.00 0.00 C ATOM 66 O PRO A 6 -26.676 35.858 159.287 1.00 0.00 O ATOM 67 CB PRO A 6 -25.445 37.001 156.892 1.00 0.00 C ATOM 68 CG PRO A 6 -26.054 38.349 156.643 1.00 0.00 C ATOM 69 CD PRO A 6 -27.560 38.219 156.857 1.00 0.00 C ATOM 0 HA PRO A 6 -26.469 35.207 156.134 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.918 36.986 157.846 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.714 36.760 156.120 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.633 39.091 157.321 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.839 38.686 155.629 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.851 38.532 157.860 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.120 38.837 156.155 1.00 0.00 H new ATOM 77 N LEU A 7 -26.706 33.914 158.156 1.00 0.00 N ATOM 78 CA LEU A 7 -26.772 33.099 159.363 1.00 0.00 C ATOM 79 C LEU A 7 -25.819 33.636 160.426 1.00 0.00 C ATOM 80 O LEU A 7 -26.111 33.580 161.621 1.00 0.00 O ATOM 81 CB LEU A 7 -26.411 31.649 159.036 1.00 0.00 C ATOM 82 CG LEU A 7 -27.615 30.952 158.400 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.131 29.972 157.331 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.388 30.189 159.478 1.00 0.00 C ATOM 0 H LEU A 7 -26.696 33.384 157.285 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.790 33.140 159.750 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.560 31.620 158.356 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.112 31.124 159.943 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.266 31.696 157.942 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.989 29.475 156.878 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.578 30.514 156.564 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.480 29.227 157.788 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.247 29.692 159.027 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.736 29.445 159.935 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.733 30.887 160.241 1.00 0.00 H new ATOM 96 N LYS A 8 -24.680 34.156 159.982 1.00 0.00 N ATOM 97 CA LYS A 8 -23.690 34.702 160.905 1.00 0.00 C ATOM 98 C LYS A 8 -22.820 35.741 160.205 1.00 0.00 C ATOM 99 O LYS A 8 -22.534 36.796 160.772 1.00 0.00 O ATOM 100 CB LYS A 8 -22.808 33.577 161.448 1.00 0.00 C ATOM 101 CG LYS A 8 -21.952 33.006 160.315 1.00 0.00 C ATOM 102 CD LYS A 8 -21.400 31.641 160.730 1.00 0.00 C ATOM 103 CE LYS A 8 -20.298 31.219 159.755 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.490 29.791 159.377 1.00 0.00 N ATOM 0 H LYS A 8 -24.420 34.211 158.997 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.216 35.182 161.730 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.169 33.955 162.246 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.428 32.792 161.881 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.549 32.908 159.408 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -21.132 33.687 160.086 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.004 31.690 161.744 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.199 30.900 160.735 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.324 31.848 158.865 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.319 31.356 160.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.742 29.504 158.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.445 29.197 160.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.418 29.674 158.923 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.381 35.505 159.000 1.00 0.00 N TER 121 NH2 A 9