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 76:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.341 -7.802 12.519 1.00 25.00 N ATOM 30 CA LEU A 3 -0.680 -6.513 12.758 1.00 25.00 C ATOM 31 C LEU A 3 0.471 -6.649 13.750 1.00 25.00 C ATOM 32 O LEU A 3 1.516 -6.028 13.585 1.00 25.00 O ATOM 33 CB LEU A 3 -1.685 -5.466 13.262 1.00 25.00 C ATOM 34 CG LEU A 3 -2.747 -4.975 12.259 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.800 -4.152 12.991 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.126 -4.128 11.141 1.00 25.00 C ATOM 0 HA LEU A 3 -0.271 -6.179 11.804 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.202 -5.882 14.126 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.124 -4.600 13.613 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.204 -5.853 11.802 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.550 -3.806 12.280 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -4.279 -4.768 13.752 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.325 -3.293 13.465 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.908 -3.801 10.455 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.636 -3.256 11.574 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.392 -4.724 10.598 1.00 25.00 H new ATOM 48 N LYS A 4 0.327 -7.522 14.732 1.00 25.00 N ATOM 49 CA LYS A 4 1.415 -7.780 15.674 1.00 25.00 C ATOM 50 C LYS A 4 2.563 -8.486 14.959 1.00 25.00 C ATOM 51 O LYS A 4 3.728 -8.237 15.245 1.00 25.00 O ATOM 52 CB LYS A 4 0.928 -8.612 16.864 1.00 25.00 C ATOM 53 CG LYS A 4 1.967 -8.720 17.976 1.00 25.00 C ATOM 54 CD LYS A 4 1.418 -9.458 19.184 1.00 25.00 C ATOM 55 CE LYS A 4 2.485 -9.565 20.268 1.00 25.00 C ATOM 56 NZ LYS A 4 2.003 -10.360 21.438 1.00 25.00 N ATOM 0 H LYS A 4 -0.522 -8.062 14.902 1.00 25.00 H new ATOM 0 HA LYS A 4 1.771 -6.825 16.061 1.00 25.00 H new ATOM 0 HB2 LYS A 4 0.018 -8.165 17.265 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.667 -9.612 16.519 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.849 -9.239 17.601 1.00 25.00 H new ATOM 0 HG3 LYS A 4 2.287 -7.722 18.274 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.545 -8.934 19.573 1.00 25.00 H new ATOM 0 HD3 LYS A 4 1.087 -10.454 18.891 1.00 25.00 H new ATOM 0 HE2 LYS A 4 3.379 -10.031 19.854 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.770 -8.566 20.599 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 2.754 -10.412 22.155 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 1.164 -9.901 21.848 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 1.755 -11.321 21.126 1.00 25.00 H new ATOM 70 N ARG A 5 2.247 -9.323 13.979 1.00 25.00 N ATOM 71 CA ARG A 5 3.294 -10.000 13.201 1.00 25.00 C ATOM 72 C ARG A 5 4.069 -9.001 12.362 1.00 25.00 C ATOM 73 O ARG A 5 5.275 -9.136 12.170 1.00 25.00 O ATOM 74 CB ARG A 5 2.714 -11.116 12.318 1.00 25.00 C ATOM 75 CG ARG A 5 2.020 -12.225 13.117 1.00 25.00 C ATOM 76 CD ARG A 5 1.518 -13.375 12.233 1.00 25.00 C ATOM 77 NE ARG A 5 2.621 -14.161 11.655 1.00 25.00 N ATOM 78 CZ ARG A 5 2.522 -15.400 11.184 1.00 25.00 C ATOM 79 NH1 ARG A 5 1.404 -16.085 11.201 1.00 25.00 N ATOM 80 NH2 ARG A 5 3.584 -15.962 10.687 1.00 25.00 N ATOM 0 H ARG A 5 1.292 -9.551 13.702 1.00 25.00 H new ATOM 0 HA ARG A 5 3.980 -10.465 13.909 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.000 -10.682 11.618 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.517 -11.554 11.724 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.714 -12.620 13.859 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.178 -11.800 13.663 1.00 25.00 H new ATOM 0 HD2 ARG A 5 0.878 -14.031 12.823 1.00 25.00 H new ATOM 0 HD3 ARG A 5 0.904 -12.970 11.429 1.00 25.00 H new ATOM 0 HE ARG A 5 3.538 -13.717 11.612 1.00 25.00 H new ATOM 0 HH11 ARG A 5 0.557 -15.669 11.589 1.00 25.00 H new ATOM 0 HH12 ARG A 5 1.381 -17.034 10.827 1.00 25.00 H new ATOM 0 HH21 ARG A 5 4.468 -15.453 10.665 1.00 25.00 H new ATOM 0 HH22 ARG A 5 3.534 -16.912 10.319 1.00 25.00 H new ATOM 94 N ILE A 6 3.391 -7.956 11.932 1.00 25.00 N ATOM 95 CA ILE A 6 4.039 -6.878 11.184 1.00 25.00 C ATOM 96 C ILE A 6 4.920 -6.071 12.134 1.00 25.00 C ATOM 97 O ILE A 6 6.066 -5.774 11.817 1.00 25.00 O ATOM 98 CB ILE A 6 2.983 -5.958 10.500 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.244 -6.743 9.398 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.650 -4.689 9.900 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.915 -6.123 8.971 1.00 25.00 C ATOM 0 H ILE A 6 2.391 -7.823 12.084 1.00 25.00 H new ATOM 0 HA ILE A 6 4.655 -7.312 10.396 1.00 25.00 H new ATOM 0 HB ILE A 6 2.267 -5.635 11.256 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.893 -6.820 8.526 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.062 -7.758 9.751 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.889 -4.066 9.429 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.140 -4.126 10.694 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.389 -4.984 9.155 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.461 -6.737 8.193 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.245 -6.071 9.829 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.089 -5.119 8.585 1.00 25.00 H new ATOM 113 N LYS A 7 4.428 -5.787 13.332 1.00 25.00 N ATOM 114 CA LYS A 7 5.233 -5.077 14.333 1.00 25.00 C ATOM 115 C LYS A 7 6.487 -5.867 14.677 1.00 25.00 C ATOM 116 O LYS A 7 7.543 -5.297 14.917 1.00 25.00 O ATOM 117 CB LYS A 7 4.421 -4.832 15.608 1.00 25.00 C ATOM 118 CG LYS A 7 3.393 -3.725 15.484 1.00 25.00 C ATOM 119 CD LYS A 7 2.600 -3.569 16.770 1.00 25.00 C ATOM 120 CE LYS A 7 1.610 -2.421 16.648 1.00 25.00 C ATOM 121 NZ LYS A 7 0.768 -2.282 17.877 1.00 25.00 N ATOM 0 H LYS A 7 3.486 -6.032 13.638 1.00 25.00 H new ATOM 0 HA LYS A 7 5.523 -4.118 13.904 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.913 -5.756 15.885 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.105 -4.588 16.421 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.892 -2.786 15.245 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.715 -3.945 14.659 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.068 -4.494 16.991 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.279 -3.385 17.603 1.00 25.00 H new ATOM 0 HE2 LYS A 7 2.151 -1.491 16.471 1.00 25.00 H new ATOM 0 HE3 LYS A 7 0.967 -2.585 15.783 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 0.106 -1.489 17.756 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 0.233 -3.160 18.032 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 1.380 -2.100 18.698 1.00 25.00 H new ATOM 135 N THR A 8 6.367 -7.177 14.655 1.00 25.00 N ATOM 136 CA THR A 8 7.481 -8.064 14.972 1.00 25.00 C ATOM 137 C THR A 8 8.536 -8.028 13.888 1.00 25.00 C ATOM 138 O THR A 8 9.739 -8.032 14.160 1.00 25.00 O ATOM 139 CB THR A 8 6.992 -9.522 15.195 1.00 25.00 C ATOM 140 OG1 THR A 8 5.965 -9.530 16.193 1.00 25.00 O ATOM 141 CG2 THR A 8 8.111 -10.426 15.683 1.00 25.00 C ATOM 0 H THR A 8 5.501 -7.662 14.419 1.00 25.00 H new ATOM 0 HA THR A 8 7.928 -7.705 15.899 1.00 25.00 H new ATOM 0 HB THR A 8 6.626 -9.892 14.237 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.129 -9.198 15.805 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.727 -11.436 15.826 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.912 -10.444 14.944 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.498 -10.048 16.629 1.00 25.00 H new ATOM 149 N LEU A 9 8.080 -7.935 12.655 1.00 25.00 N ATOM 150 CA LEU A 9 8.976 -7.843 11.513 1.00 25.00 C ATOM 151 C LEU A 9 9.737 -6.520 11.573 1.00 25.00 C ATOM 152 O LEU A 9 10.941 -6.462 11.315 1.00 25.00 O ATOM 153 CB LEU A 9 8.174 -7.960 10.202 1.00 25.00 C ATOM 154 CG LEU A 9 8.926 -8.071 8.858 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.369 -6.709 8.317 1.00 25.00 C ATOM 156 CD2 LEU A 9 10.137 -9.009 8.953 1.00 25.00 C ATOM 0 H LEU A 9 7.089 -7.921 12.414 1.00 25.00 H new ATOM 0 HA LEU A 9 9.695 -8.662 11.542 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.531 -8.836 10.290 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.521 -7.090 10.140 1.00 25.00 H new ATOM 0 HG LEU A 9 8.209 -8.496 8.156 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.893 -6.846 7.371 1.00 25.00 H new ATOM 0 HD12 LEU A 9 8.494 -6.078 8.160 1.00 25.00 H new ATOM 0 HD13 LEU A 9 10.036 -6.232 9.035 1.00 25.00 H new ATOM 0 HD21 LEU A 9 10.636 -9.058 7.985 1.00 25.00 H new ATOM 0 HD22 LEU A 9 10.833 -8.630 9.702 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.803 -10.006 9.239 1.00 25.00 H new ATOM 168 N LEU A 10 9.027 -5.460 11.929 1.00 25.00 N ATOM 169 CA LEU A 10 9.600 -4.132 11.986 1.00 25.00 C ATOM 170 C LEU A 10 10.595 -3.980 13.135 1.00 25.00 C ATOM 171 O LEU A 10 11.598 -3.272 13.041 1.00 25.00 O ATOM 172 CB LEU A 10 8.491 -3.086 12.121 1.00 25.00 C ATOM 173 CG LEU A 10 7.585 -2.901 10.891 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.414 -2.005 11.265 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.353 -2.298 9.715 1.00 25.00 C ATOM 0 H LEU A 10 8.040 -5.500 12.185 1.00 25.00 H new ATOM 0 HA LEU A 10 10.145 -3.976 11.055 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.865 -3.357 12.971 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.951 -2.126 12.357 1.00 25.00 H new ATOM 0 HG LEU A 10 7.221 -3.880 10.578 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.768 -1.870 10.398 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.846 -2.467 12.072 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.788 -1.035 11.593 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.682 -2.181 8.864 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.750 -1.324 10.001 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.176 -2.958 9.441 1.00 25.00 H new