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 62:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.434 -7.794 12.487 1.00 25.00 N ATOM 30 CA LEU A 3 -0.611 -6.580 12.553 1.00 25.00 C ATOM 31 C LEU A 3 0.491 -6.706 13.603 1.00 25.00 C ATOM 32 O LEU A 3 1.539 -6.071 13.494 1.00 25.00 O ATOM 33 CB LEU A 3 -1.471 -5.351 12.868 1.00 25.00 C ATOM 34 CG LEU A 3 -2.646 -5.054 11.924 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.411 -3.854 12.461 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.181 -4.775 10.499 1.00 25.00 C ATOM 0 HA LEU A 3 -0.149 -6.456 11.574 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -1.869 -5.467 13.876 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.819 -4.477 12.881 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.287 -5.935 11.887 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.249 -3.631 11.800 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.786 -4.079 13.459 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.747 -2.991 12.509 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.046 -4.570 9.868 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.517 -3.911 10.496 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.648 -5.644 10.114 1.00 25.00 H new ATOM 48 N LYS A 4 0.287 -7.574 14.584 1.00 25.00 N ATOM 49 CA LYS A 4 1.309 -7.846 15.597 1.00 25.00 C ATOM 50 C LYS A 4 2.537 -8.475 14.956 1.00 25.00 C ATOM 51 O LYS A 4 3.655 -8.191 15.345 1.00 25.00 O ATOM 52 CB LYS A 4 0.749 -8.766 16.692 1.00 25.00 C ATOM 53 CG LYS A 4 1.724 -8.997 17.853 1.00 25.00 C ATOM 54 CD LYS A 4 1.059 -9.716 19.022 1.00 25.00 C ATOM 55 CE LYS A 4 2.040 -9.857 20.185 1.00 25.00 C ATOM 56 NZ LYS A 4 1.373 -10.338 21.443 1.00 25.00 N ATOM 0 H LYS A 4 -0.576 -8.104 14.704 1.00 25.00 H new ATOM 0 HA LYS A 4 1.601 -6.901 16.055 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.173 -8.334 17.082 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.488 -9.728 16.250 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.573 -9.583 17.502 1.00 25.00 H new ATOM 0 HG3 LYS A 4 2.117 -8.039 18.193 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.178 -9.161 19.345 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.717 -10.701 18.705 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.831 -10.554 19.907 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.515 -8.895 20.374 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 2.080 -10.417 22.202 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.636 -9.661 21.726 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.941 -11.269 21.273 1.00 25.00 H new ATOM 70 N ARG A 5 2.337 -9.296 13.938 1.00 25.00 N ATOM 71 CA ARG A 5 3.465 -9.938 13.256 1.00 25.00 C ATOM 72 C ARG A 5 4.207 -8.970 12.375 1.00 25.00 C ATOM 73 O ARG A 5 5.410 -9.094 12.170 1.00 25.00 O ATOM 74 CB ARG A 5 2.993 -11.142 12.436 1.00 25.00 C ATOM 75 CG ARG A 5 2.503 -12.305 13.289 1.00 25.00 C ATOM 76 CD ARG A 5 3.667 -12.997 14.001 1.00 25.00 C ATOM 77 NE ARG A 5 3.182 -14.058 14.893 1.00 25.00 N ATOM 78 CZ ARG A 5 3.033 -13.956 16.209 1.00 25.00 C ATOM 79 NH1 ARG A 5 3.327 -12.867 16.873 1.00 25.00 N ATOM 80 NH2 ARG A 5 2.575 -14.974 16.874 1.00 25.00 N ATOM 0 H ARG A 5 1.419 -9.536 13.564 1.00 25.00 H new ATOM 0 HA ARG A 5 4.152 -10.285 14.027 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.189 -10.826 11.771 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.813 -11.485 11.805 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.786 -11.942 14.026 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.978 -13.025 12.661 1.00 25.00 H new ATOM 0 HD2 ARG A 5 4.349 -13.420 13.264 1.00 25.00 H new ATOM 0 HD3 ARG A 5 4.234 -12.264 14.576 1.00 25.00 H new ATOM 0 HE ARG A 5 2.938 -14.951 14.465 1.00 25.00 H new ATOM 0 HH11 ARG A 5 3.687 -12.050 16.379 1.00 25.00 H new ATOM 0 HH12 ARG A 5 3.196 -12.835 17.884 1.00 25.00 H new ATOM 0 HH21 ARG A 5 2.335 -15.836 16.385 1.00 25.00 H new ATOM 0 HH22 ARG A 5 2.455 -14.911 17.885 1.00 25.00 H new ATOM 94 N ILE A 6 3.508 -7.950 11.928 1.00 25.00 N ATOM 95 CA ILE A 6 4.129 -6.898 11.143 1.00 25.00 C ATOM 96 C ILE A 6 4.976 -6.066 12.106 1.00 25.00 C ATOM 97 O ILE A 6 6.111 -5.708 11.799 1.00 25.00 O ATOM 98 CB ILE A 6 3.059 -6.032 10.444 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.223 -6.910 9.485 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.725 -4.852 9.683 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.059 -6.184 8.806 1.00 25.00 C ATOM 0 H ILE A 6 2.509 -7.824 12.093 1.00 25.00 H new ATOM 0 HA ILE A 6 4.753 -7.317 10.353 1.00 25.00 H new ATOM 0 HB ILE A 6 2.394 -5.609 11.197 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.881 -7.312 8.715 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.828 -7.759 10.043 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.956 -4.252 9.196 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.278 -4.231 10.387 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.409 -5.244 8.931 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.529 -6.877 8.152 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.374 -5.806 9.565 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.444 -5.352 8.217 1.00 25.00 H new ATOM 113 N LYS A 7 4.463 -5.845 13.313 1.00 25.00 N ATOM 114 CA LYS A 7 5.225 -5.147 14.356 1.00 25.00 C ATOM 115 C LYS A 7 6.471 -5.928 14.751 1.00 25.00 C ATOM 116 O LYS A 7 7.472 -5.342 15.166 1.00 25.00 O ATOM 117 CB LYS A 7 4.359 -4.896 15.602 1.00 25.00 C ATOM 118 CG LYS A 7 3.374 -3.733 15.476 1.00 25.00 C ATOM 119 CD LYS A 7 4.111 -2.398 15.389 1.00 25.00 C ATOM 120 CE LYS A 7 3.171 -1.217 15.537 1.00 25.00 C ATOM 121 NZ LYS A 7 3.933 0.081 15.446 1.00 25.00 N ATOM 0 H LYS A 7 3.527 -6.136 13.597 1.00 25.00 H new ATOM 0 HA LYS A 7 5.532 -4.188 13.939 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.800 -5.804 15.827 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.016 -4.707 16.451 1.00 25.00 H new ATOM 0 HG2 LYS A 7 2.756 -3.870 14.589 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.702 -3.726 16.334 1.00 25.00 H new ATOM 0 HD2 LYS A 7 4.873 -2.354 16.167 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.628 -2.332 14.432 1.00 25.00 H new ATOM 0 HE2 LYS A 7 2.408 -1.253 14.759 1.00 25.00 H new ATOM 0 HE3 LYS A 7 2.653 -1.275 16.494 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 3.274 0.879 15.549 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 4.645 0.120 16.203 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 4.407 0.141 14.522 1.00 25.00 H new ATOM 135 N THR A 8 6.421 -7.237 14.594 1.00 25.00 N ATOM 136 CA THR A 8 7.551 -8.099 14.909 1.00 25.00 C ATOM 137 C THR A 8 8.611 -7.960 13.850 1.00 25.00 C ATOM 138 O THR A 8 9.808 -7.897 14.133 1.00 25.00 O ATOM 139 CB THR A 8 7.135 -9.596 15.006 1.00 25.00 C ATOM 140 OG1 THR A 8 6.029 -9.734 15.901 1.00 25.00 O ATOM 141 CG2 THR A 8 8.268 -10.463 15.524 1.00 25.00 C ATOM 0 H THR A 8 5.601 -7.734 14.246 1.00 25.00 H new ATOM 0 HA THR A 8 7.935 -7.785 15.880 1.00 25.00 H new ATOM 0 HB THR A 8 6.868 -9.922 14.001 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.261 -9.235 15.551 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.937 -11.500 15.577 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.121 -10.388 14.850 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.560 -10.124 16.518 1.00 25.00 H new ATOM 149 N LEU A 9 8.149 -7.885 12.621 1.00 25.00 N ATOM 150 CA LEU A 9 9.027 -7.767 11.475 1.00 25.00 C ATOM 151 C LEU A 9 9.826 -6.469 11.541 1.00 25.00 C ATOM 152 O LEU A 9 11.010 -6.447 11.236 1.00 25.00 O ATOM 153 CB LEU A 9 8.228 -7.818 10.170 1.00 25.00 C ATOM 154 CG LEU A 9 9.097 -8.113 8.936 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.419 -9.613 8.855 1.00 25.00 C ATOM 156 CD2 LEU A 9 8.389 -7.675 7.675 1.00 25.00 C ATOM 0 H LEU A 9 7.156 -7.904 12.387 1.00 25.00 H new ATOM 0 HA LEU A 9 9.719 -8.609 11.496 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.457 -8.584 10.254 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.718 -6.866 10.027 1.00 25.00 H new ATOM 0 HG LEU A 9 10.028 -7.554 9.032 1.00 25.00 H new ATOM 0 HD11 LEU A 9 10.035 -9.806 7.976 1.00 25.00 H new ATOM 0 HD12 LEU A 9 9.960 -9.918 9.751 1.00 25.00 H new ATOM 0 HD13 LEU A 9 8.492 -10.181 8.780 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.018 -7.891 6.811 1.00 25.00 H new ATOM 0 HD22 LEU A 9 7.446 -8.214 7.581 1.00 25.00 H new ATOM 0 HD23 LEU A 9 8.192 -6.604 7.722 1.00 25.00 H new ATOM 168 N LEU A 10 9.174 -5.393 11.965 1.00 25.00 N ATOM 169 CA LEU A 10 9.800 -4.097 12.024 1.00 25.00 C ATOM 170 C LEU A 10 10.549 -3.839 13.336 1.00 25.00 C ATOM 171 O LEU A 10 11.038 -2.742 13.602 1.00 25.00 O ATOM 172 CB LEU A 10 8.788 -2.978 11.705 1.00 25.00 C ATOM 173 CG LEU A 10 7.560 -2.793 12.611 1.00 25.00 C ATOM 174 CD1 LEU A 10 7.817 -1.918 13.834 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.422 -2.184 11.789 1.00 25.00 C ATOM 0 H LEU A 10 8.202 -5.404 12.274 1.00 25.00 H new ATOM 0 HA LEU A 10 10.567 -4.090 11.249 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.334 -2.035 11.697 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.425 -3.144 10.691 1.00 25.00 H new ATOM 0 HG LEU A 10 7.300 -3.782 12.988 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.903 -1.836 14.422 1.00 25.00 H new ATOM 0 HD12 LEU A 10 8.601 -2.366 14.444 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.131 -0.925 13.512 1.00 25.00 H new ATOM 0 HD21 LEU A 10 5.546 -2.049 12.424 1.00 25.00 H new ATOM 0 HD22 LEU A 10 6.736 -1.218 11.393 1.00 25.00 H new ATOM 0 HD23 LEU A 10 6.172 -2.851 10.963 1.00 25.00 H new