USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 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+ -173:sc= 0 (180deg=-0.0268) USER MOD Single : A 8 THR OG1 : rot 74:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.439 -7.863 12.517 1.00 25.00 N ATOM 30 CA LEU A 3 -0.666 -6.618 12.578 1.00 25.00 C ATOM 31 C LEU A 3 0.464 -6.740 13.602 1.00 25.00 C ATOM 32 O LEU A 3 1.484 -6.047 13.513 1.00 25.00 O ATOM 33 CB LEU A 3 -1.566 -5.440 12.972 1.00 25.00 C ATOM 34 CG LEU A 3 -1.708 -4.269 11.985 1.00 25.00 C ATOM 35 CD1 LEU A 3 -0.354 -3.640 11.673 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.396 -4.694 10.692 1.00 25.00 C ATOM 0 HA LEU A 3 -0.246 -6.438 11.588 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.564 -5.834 13.166 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.194 -5.038 13.914 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.336 -3.524 12.473 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -0.488 -2.816 10.973 1.00 25.00 H new ATOM 0 HD12 LEU A 3 0.094 -3.265 12.593 1.00 25.00 H new ATOM 0 HD13 LEU A 3 0.302 -4.389 11.230 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.476 -3.837 10.024 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.812 -5.477 10.209 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -3.393 -5.072 10.918 1.00 25.00 H new ATOM 48 N LYS A 4 0.307 -7.653 14.551 1.00 25.00 N ATOM 49 CA LYS A 4 1.341 -7.912 15.545 1.00 25.00 C ATOM 50 C LYS A 4 2.564 -8.513 14.872 1.00 25.00 C ATOM 51 O LYS A 4 3.695 -8.199 15.225 1.00 25.00 O ATOM 52 CB LYS A 4 0.803 -8.855 16.623 1.00 25.00 C ATOM 53 CG LYS A 4 1.682 -8.954 17.860 1.00 25.00 C ATOM 54 CD LYS A 4 1.051 -9.898 18.878 1.00 25.00 C ATOM 55 CE LYS A 4 1.799 -9.877 20.207 1.00 25.00 C ATOM 56 NZ LYS A 4 3.216 -10.345 20.090 1.00 25.00 N ATOM 0 H LYS A 4 -0.529 -8.228 14.654 1.00 25.00 H new ATOM 0 HA LYS A 4 1.630 -6.973 16.018 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.189 -8.518 16.922 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.686 -9.850 16.194 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.673 -9.315 17.584 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.814 -7.966 18.302 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.011 -9.615 19.041 1.00 25.00 H new ATOM 0 HD3 LYS A 4 1.046 -10.912 18.479 1.00 25.00 H new ATOM 0 HE2 LYS A 4 1.789 -8.863 20.607 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.272 -10.507 20.924 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 3.672 -10.308 21.024 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 3.231 -11.323 19.736 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 3.731 -9.730 19.429 1.00 25.00 H new ATOM 70 N ARG A 5 2.345 -9.336 13.856 1.00 25.00 N ATOM 71 CA ARG A 5 3.454 -9.952 13.125 1.00 25.00 C ATOM 72 C ARG A 5 4.209 -8.938 12.308 1.00 25.00 C ATOM 73 O ARG A 5 5.416 -9.040 12.125 1.00 25.00 O ATOM 74 CB ARG A 5 2.960 -11.079 12.215 1.00 25.00 C ATOM 75 CG ARG A 5 2.415 -12.274 12.983 1.00 25.00 C ATOM 76 CD ARG A 5 2.671 -13.579 12.240 1.00 25.00 C ATOM 77 NE ARG A 5 4.112 -13.888 12.184 1.00 25.00 N ATOM 78 CZ ARG A 5 4.636 -15.065 11.865 1.00 25.00 C ATOM 79 NH1 ARG A 5 3.908 -16.103 11.548 1.00 25.00 N ATOM 80 NH2 ARG A 5 5.926 -15.201 11.869 1.00 25.00 N ATOM 0 H ARG A 5 1.418 -9.594 13.518 1.00 25.00 H new ATOM 0 HA ARG A 5 4.130 -10.370 13.871 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.181 -10.692 11.558 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.780 -11.408 11.577 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.880 -12.318 13.968 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.344 -12.148 13.141 1.00 25.00 H new ATOM 0 HD2 ARG A 5 2.141 -14.392 12.736 1.00 25.00 H new ATOM 0 HD3 ARG A 5 2.272 -13.509 11.228 1.00 25.00 H new ATOM 0 HE ARG A 5 4.761 -13.134 12.409 1.00 25.00 H new ATOM 0 HH11 ARG A 5 2.891 -16.029 11.539 1.00 25.00 H new ATOM 0 HH12 ARG A 5 4.357 -16.987 11.310 1.00 25.00 H new ATOM 0 HH21 ARG A 5 6.521 -14.410 12.115 1.00 25.00 H new ATOM 0 HH22 ARG A 5 6.345 -16.099 11.626 1.00 25.00 H new ATOM 94 N ILE A 6 3.504 -7.921 11.873 1.00 25.00 N ATOM 95 CA ILE A 6 4.116 -6.836 11.120 1.00 25.00 C ATOM 96 C ILE A 6 4.966 -5.996 12.068 1.00 25.00 C ATOM 97 O ILE A 6 6.102 -5.660 11.737 1.00 25.00 O ATOM 98 CB ILE A 6 3.027 -5.992 10.400 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.307 -6.872 9.354 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.647 -4.736 9.726 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.085 -6.226 8.694 1.00 25.00 C ATOM 0 H ILE A 6 2.501 -7.816 12.025 1.00 25.00 H new ATOM 0 HA ILE A 6 4.765 -7.237 10.342 1.00 25.00 H new ATOM 0 HB ILE A 6 2.305 -5.645 11.139 1.00 25.00 H new ATOM 0 HG12 ILE A 6 3.021 -7.142 8.576 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.994 -7.799 9.835 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.862 -4.165 9.230 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.125 -4.115 10.484 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.389 -5.047 8.991 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.649 -6.921 7.976 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.346 -5.982 9.457 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.389 -5.315 8.178 1.00 25.00 H new ATOM 113 N LYS A 7 4.482 -5.741 13.279 1.00 25.00 N ATOM 114 CA LYS A 7 5.286 -5.063 14.285 1.00 25.00 C ATOM 115 C LYS A 7 6.528 -5.868 14.636 1.00 25.00 C ATOM 116 O LYS A 7 7.597 -5.321 14.881 1.00 25.00 O ATOM 117 CB LYS A 7 4.454 -4.852 15.546 1.00 25.00 C ATOM 118 CG LYS A 7 4.853 -3.611 16.262 1.00 25.00 C ATOM 119 CD LYS A 7 4.359 -3.583 17.710 1.00 25.00 C ATOM 120 CE LYS A 7 4.900 -2.364 18.472 1.00 25.00 C ATOM 121 NZ LYS A 7 6.379 -2.452 18.739 1.00 25.00 N ATOM 0 H LYS A 7 3.542 -5.993 13.585 1.00 25.00 H new ATOM 0 HA LYS A 7 5.601 -4.104 13.875 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.398 -4.797 15.281 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.572 -5.709 16.209 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.939 -3.523 16.251 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.457 -2.746 15.730 1.00 25.00 H new ATOM 0 HD2 LYS A 7 3.269 -3.565 17.722 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.669 -4.496 18.218 1.00 25.00 H new ATOM 0 HE2 LYS A 7 4.692 -1.461 17.898 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.369 -2.269 19.419 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 6.668 -1.666 19.355 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 6.594 -3.356 19.207 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 6.898 -2.395 17.840 1.00 25.00 H new ATOM 135 N THR A 8 6.370 -7.175 14.632 1.00 25.00 N ATOM 136 CA THR A 8 7.449 -8.103 14.967 1.00 25.00 C ATOM 137 C THR A 8 8.545 -8.045 13.925 1.00 25.00 C ATOM 138 O THR A 8 9.738 -8.098 14.232 1.00 25.00 O ATOM 139 CB THR A 8 6.919 -9.557 15.103 1.00 25.00 C ATOM 140 OG1 THR A 8 5.842 -9.581 16.044 1.00 25.00 O ATOM 141 CG2 THR A 8 7.985 -10.508 15.607 1.00 25.00 C ATOM 0 H THR A 8 5.490 -7.633 14.397 1.00 25.00 H new ATOM 0 HA THR A 8 7.860 -7.798 15.929 1.00 25.00 H new ATOM 0 HB THR A 8 6.598 -9.877 14.112 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.043 -9.186 15.637 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.569 -11.512 15.686 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.824 -10.517 14.911 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.331 -10.180 16.587 1.00 25.00 H new ATOM 149 N LEU A 9 8.121 -7.886 12.691 1.00 25.00 N ATOM 150 CA LEU A 9 9.027 -7.764 11.570 1.00 25.00 C ATOM 151 C LEU A 9 9.762 -6.428 11.595 1.00 25.00 C ATOM 152 O LEU A 9 10.932 -6.354 11.227 1.00 25.00 O ATOM 153 CB LEU A 9 8.261 -7.914 10.256 1.00 25.00 C ATOM 154 CG LEU A 9 8.023 -9.367 9.830 1.00 25.00 C ATOM 155 CD1 LEU A 9 6.920 -9.428 8.789 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.304 -9.973 9.269 1.00 25.00 C ATOM 0 H LEU A 9 7.135 -7.837 12.436 1.00 25.00 H new ATOM 0 HA LEU A 9 9.768 -8.560 11.648 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.298 -7.412 10.351 1.00 25.00 H new ATOM 0 HB3 LEU A 9 8.811 -7.401 9.467 1.00 25.00 H new ATOM 0 HG LEU A 9 7.720 -9.942 10.705 1.00 25.00 H new ATOM 0 HD11 LEU A 9 6.757 -10.464 8.492 1.00 25.00 H new ATOM 0 HD12 LEU A 9 6.000 -9.022 9.210 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.210 -8.842 7.917 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.118 -11.005 8.971 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.629 -9.398 8.402 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.082 -9.950 10.032 1.00 25.00 H new ATOM 168 N LEU A 10 9.083 -5.377 12.037 1.00 25.00 N ATOM 169 CA LEU A 10 9.681 -4.066 12.140 1.00 25.00 C ATOM 170 C LEU A 10 10.772 -4.037 13.208 1.00 25.00 C ATOM 171 O LEU A 10 11.806 -3.395 13.060 1.00 25.00 O ATOM 172 CB LEU A 10 8.630 -2.995 12.456 1.00 25.00 C ATOM 173 CG LEU A 10 7.669 -2.626 11.314 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.543 -1.735 11.832 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.415 -1.916 10.175 1.00 25.00 C ATOM 0 H LEU A 10 8.107 -5.416 12.331 1.00 25.00 H new ATOM 0 HA LEU A 10 10.128 -3.845 11.171 1.00 25.00 H new ATOM 0 HB2 LEU A 10 8.038 -3.337 13.305 1.00 25.00 H new ATOM 0 HB3 LEU A 10 9.148 -2.090 12.773 1.00 25.00 H new ATOM 0 HG LEU A 10 7.241 -3.550 10.924 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.872 -1.483 11.011 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.987 -2.264 12.606 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.965 -0.821 12.249 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.712 -1.666 9.380 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.874 -1.003 10.554 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.189 -2.574 9.781 1.00 25.00 H new