USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 hydrogens (0 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 68:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.430 -7.777 12.529 1.00 25.00 N ATOM 30 CA LEU A 3 -0.692 -6.512 12.660 1.00 25.00 C ATOM 31 C LEU A 3 0.449 -6.646 13.668 1.00 25.00 C ATOM 32 O LEU A 3 1.484 -5.995 13.549 1.00 25.00 O ATOM 33 CB LEU A 3 -1.619 -5.359 13.073 1.00 25.00 C ATOM 34 CG LEU A 3 -2.792 -5.026 12.133 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.606 -3.871 12.720 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.317 -4.652 10.737 1.00 25.00 C ATOM 0 HA LEU A 3 -0.273 -6.282 11.680 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.029 -5.591 14.056 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.011 -4.461 13.186 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.410 -5.920 12.046 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.436 -3.636 12.054 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.995 -4.159 13.697 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.968 -2.994 12.828 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.178 -4.425 10.108 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.670 -3.777 10.795 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.763 -5.486 10.306 1.00 25.00 H new ATOM 48 N LYS A 4 0.297 -7.556 14.618 1.00 25.00 N ATOM 49 CA LYS A 4 1.356 -7.827 15.588 1.00 25.00 C ATOM 50 C LYS A 4 2.551 -8.455 14.882 1.00 25.00 C ATOM 51 O LYS A 4 3.696 -8.177 15.215 1.00 25.00 O ATOM 52 CB LYS A 4 0.855 -8.748 16.704 1.00 25.00 C ATOM 53 CG LYS A 4 1.851 -8.869 17.866 1.00 25.00 C ATOM 54 CD LYS A 4 1.345 -9.764 18.993 1.00 25.00 C ATOM 55 CE LYS A 4 1.329 -11.236 18.585 1.00 25.00 C ATOM 56 NZ LYS A 4 0.950 -12.109 19.736 1.00 25.00 N ATOM 0 H LYS A 4 -0.544 -8.119 14.741 1.00 25.00 H new ATOM 0 HA LYS A 4 1.661 -6.884 16.042 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.094 -8.369 17.083 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.662 -9.739 16.292 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.794 -9.266 17.490 1.00 25.00 H new ATOM 0 HG3 LYS A 4 2.059 -7.876 18.264 1.00 25.00 H new ATOM 0 HD2 LYS A 4 1.979 -9.637 19.870 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.340 -9.455 19.279 1.00 25.00 H new ATOM 0 HE2 LYS A 4 0.624 -11.382 17.766 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.313 -11.524 18.214 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 0.947 -13.103 19.431 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 1.637 -11.985 20.507 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.001 -11.847 20.073 1.00 25.00 H new ATOM 70 N ARG A 5 2.285 -9.262 13.867 1.00 25.00 N ATOM 71 CA ARG A 5 3.321 -9.877 13.070 1.00 25.00 C ATOM 72 C ARG A 5 4.148 -8.850 12.355 1.00 25.00 C ATOM 73 O ARG A 5 5.354 -8.964 12.243 1.00 25.00 O ATOM 74 CB ARG A 5 2.657 -10.812 12.067 1.00 25.00 C ATOM 75 CG ARG A 5 3.512 -11.939 11.666 1.00 25.00 C ATOM 76 CD ARG A 5 2.727 -12.939 10.827 1.00 25.00 C ATOM 77 NE ARG A 5 1.729 -13.635 11.655 1.00 25.00 N ATOM 78 CZ ARG A 5 0.718 -14.363 11.204 1.00 25.00 C ATOM 79 NH1 ARG A 5 0.469 -14.516 9.928 1.00 25.00 N ATOM 80 NH2 ARG A 5 -0.064 -14.943 12.063 1.00 25.00 N ATOM 0 H ARG A 5 1.338 -9.506 13.576 1.00 25.00 H new ATOM 0 HA ARG A 5 3.994 -10.433 13.723 1.00 25.00 H new ATOM 0 HB2 ARG A 5 1.735 -11.201 12.499 1.00 25.00 H new ATOM 0 HB3 ARG A 5 2.379 -10.243 11.180 1.00 25.00 H new ATOM 0 HG2 ARG A 5 4.365 -11.570 11.097 1.00 25.00 H new ATOM 0 HG3 ARG A 5 3.910 -12.433 12.552 1.00 25.00 H new ATOM 0 HD2 ARG A 5 2.230 -12.423 10.005 1.00 25.00 H new ATOM 0 HD3 ARG A 5 3.409 -13.664 10.382 1.00 25.00 H new ATOM 0 HE ARG A 5 1.824 -13.549 12.667 1.00 25.00 H new ATOM 0 HH11 ARG A 5 1.065 -14.065 9.234 1.00 25.00 H new ATOM 0 HH12 ARG A 5 -0.321 -15.086 9.627 1.00 25.00 H new ATOM 0 HH21 ARG A 5 0.106 -14.833 13.063 1.00 25.00 H new ATOM 0 HH22 ARG A 5 -0.848 -15.508 11.738 1.00 25.00 H new ATOM 94 N ILE A 6 3.477 -7.810 11.928 1.00 25.00 N ATOM 95 CA ILE A 6 4.129 -6.722 11.214 1.00 25.00 C ATOM 96 C ILE A 6 4.983 -5.920 12.198 1.00 25.00 C ATOM 97 O ILE A 6 6.121 -5.585 11.897 1.00 25.00 O ATOM 98 CB ILE A 6 3.080 -5.833 10.506 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.326 -6.664 9.441 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.755 -4.594 9.850 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.103 -5.959 8.826 1.00 25.00 C ATOM 0 H ILE A 6 2.473 -7.686 12.060 1.00 25.00 H new ATOM 0 HA ILE A 6 4.781 -7.125 10.439 1.00 25.00 H new ATOM 0 HB ILE A 6 2.368 -5.473 11.249 1.00 25.00 H new ATOM 0 HG12 ILE A 6 3.021 -6.922 8.641 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.000 -7.600 9.894 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.997 -3.984 9.358 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.254 -4.003 10.618 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.487 -4.926 9.114 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.637 -6.615 8.091 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.384 -5.726 9.612 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.421 -5.037 8.340 1.00 25.00 H new ATOM 113 N LYS A 7 4.488 -5.697 13.412 1.00 25.00 N ATOM 114 CA LYS A 7 5.289 -5.029 14.453 1.00 25.00 C ATOM 115 C LYS A 7 6.526 -5.853 14.776 1.00 25.00 C ATOM 116 O LYS A 7 7.600 -5.326 15.065 1.00 25.00 O ATOM 117 CB LYS A 7 4.478 -4.840 15.741 1.00 25.00 C ATOM 118 CG LYS A 7 3.352 -3.827 15.644 1.00 25.00 C ATOM 119 CD LYS A 7 2.588 -3.763 16.966 1.00 25.00 C ATOM 120 CE LYS A 7 1.485 -2.718 16.910 1.00 25.00 C ATOM 121 NZ LYS A 7 0.682 -2.698 18.183 1.00 25.00 N ATOM 0 H LYS A 7 3.548 -5.963 13.705 1.00 25.00 H new ATOM 0 HA LYS A 7 5.579 -4.052 14.066 1.00 25.00 H new ATOM 0 HB2 LYS A 7 4.057 -5.802 16.033 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.155 -4.533 16.538 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.756 -2.844 15.401 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.674 -4.102 14.836 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.157 -4.739 17.189 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.277 -3.526 17.777 1.00 25.00 H new ATOM 0 HE2 LYS A 7 1.922 -1.734 16.738 1.00 25.00 H new ATOM 0 HE3 LYS A 7 0.827 -2.926 16.066 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -0.062 -1.975 18.113 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 0.246 -3.630 18.333 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 1.307 -2.475 18.984 1.00 25.00 H new ATOM 135 N THR A 8 6.362 -7.158 14.712 1.00 25.00 N ATOM 136 CA THR A 8 7.443 -8.088 15.007 1.00 25.00 C ATOM 137 C THR A 8 8.516 -8.041 13.943 1.00 25.00 C ATOM 138 O THR A 8 9.717 -8.009 14.235 1.00 25.00 O ATOM 139 CB THR A 8 6.904 -9.533 15.177 1.00 25.00 C ATOM 140 OG1 THR A 8 5.859 -9.531 16.153 1.00 25.00 O ATOM 141 CG2 THR A 8 7.978 -10.474 15.659 1.00 25.00 C ATOM 0 H THR A 8 5.482 -7.607 14.456 1.00 25.00 H new ATOM 0 HA THR A 8 7.893 -7.778 15.950 1.00 25.00 H new ATOM 0 HB THR A 8 6.545 -9.869 14.204 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.087 -9.039 15.804 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.563 -11.476 15.766 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.794 -10.495 14.937 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.355 -10.133 16.623 1.00 25.00 H new ATOM 149 N LEU A 9 8.067 -7.983 12.711 1.00 25.00 N ATOM 150 CA LEU A 9 8.948 -7.907 11.563 1.00 25.00 C ATOM 151 C LEU A 9 9.687 -6.575 11.531 1.00 25.00 C ATOM 152 O LEU A 9 10.858 -6.513 11.155 1.00 25.00 O ATOM 153 CB LEU A 9 8.155 -8.084 10.265 1.00 25.00 C ATOM 154 CG LEU A 9 7.745 -9.524 9.916 1.00 25.00 C ATOM 155 CD1 LEU A 9 6.781 -9.501 8.743 1.00 25.00 C ATOM 156 CD2 LEU A 9 8.960 -10.389 9.563 1.00 25.00 C ATOM 0 H LEU A 9 7.075 -7.987 12.473 1.00 25.00 H new ATOM 0 HA LEU A 9 9.678 -8.712 11.650 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.253 -7.476 10.328 1.00 25.00 H new ATOM 0 HB3 LEU A 9 8.750 -7.687 9.442 1.00 25.00 H new ATOM 0 HG LEU A 9 7.266 -9.961 10.792 1.00 25.00 H new ATOM 0 HD11 LEU A 9 6.488 -10.521 8.493 1.00 25.00 H new ATOM 0 HD12 LEU A 9 5.896 -8.925 9.011 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.266 -9.041 7.882 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.630 -11.399 9.322 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.474 -9.961 8.703 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.642 -10.423 10.413 1.00 25.00 H new ATOM 168 N LEU A 10 9.005 -5.514 11.933 1.00 25.00 N ATOM 169 CA LEU A 10 9.580 -4.194 11.966 1.00 25.00 C ATOM 170 C LEU A 10 10.709 -4.111 12.984 1.00 25.00 C ATOM 171 O LEU A 10 11.837 -3.765 12.661 1.00 25.00 O ATOM 172 CB LEU A 10 8.512 -3.141 12.280 1.00 25.00 C ATOM 173 CG LEU A 10 7.654 -2.707 11.079 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.450 -1.919 11.570 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.467 -1.853 10.103 1.00 25.00 C ATOM 0 H LEU A 10 8.035 -5.553 12.245 1.00 25.00 H new ATOM 0 HA LEU A 10 9.992 -3.991 10.978 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.853 -3.533 13.055 1.00 25.00 H new ATOM 0 HB3 LEU A 10 9.002 -2.260 12.694 1.00 25.00 H new ATOM 0 HG LEU A 10 7.319 -3.602 10.554 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.844 -1.613 10.718 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.853 -2.543 12.234 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.789 -1.035 12.110 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.836 -1.560 9.264 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.828 -0.961 10.614 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.316 -2.429 9.735 1.00 25.00 H new