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= 1.28 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.370 -7.824 12.527 1.00 25.00 N ATOM 30 CA LEU A 3 -0.651 -6.548 12.654 1.00 25.00 C ATOM 31 C LEU A 3 0.491 -6.684 13.660 1.00 25.00 C ATOM 32 O LEU A 3 1.542 -6.070 13.511 1.00 25.00 O ATOM 33 CB LEU A 3 -1.587 -5.423 13.110 1.00 25.00 C ATOM 34 CG LEU A 3 -2.683 -4.978 12.129 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.550 -3.922 12.798 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.101 -4.415 10.832 1.00 25.00 C ATOM 0 HA LEU A 3 -0.253 -6.296 11.671 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.070 -5.740 14.034 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.976 -4.553 13.351 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.277 -5.854 11.868 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.330 -3.601 12.108 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -4.008 -4.341 13.694 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.934 -3.066 13.072 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.913 -4.114 10.170 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.477 -3.550 11.058 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.498 -5.179 10.342 1.00 25.00 H new ATOM 48 N LYS A 4 0.316 -7.556 14.642 1.00 25.00 N ATOM 49 CA LYS A 4 1.361 -7.817 15.631 1.00 25.00 C ATOM 50 C LYS A 4 2.564 -8.477 14.965 1.00 25.00 C ATOM 51 O LYS A 4 3.710 -8.219 15.326 1.00 25.00 O ATOM 52 CB LYS A 4 0.799 -8.712 16.738 1.00 25.00 C ATOM 53 CG LYS A 4 1.670 -8.810 17.978 1.00 25.00 C ATOM 54 CD LYS A 4 0.990 -9.698 19.006 1.00 25.00 C ATOM 55 CE LYS A 4 1.754 -9.749 20.314 1.00 25.00 C ATOM 56 NZ LYS A 4 1.043 -10.648 21.284 1.00 25.00 N ATOM 0 H LYS A 4 -0.538 -8.097 14.778 1.00 25.00 H new ATOM 0 HA LYS A 4 1.690 -6.875 16.069 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.182 -8.335 17.028 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.649 -9.714 16.336 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.647 -9.219 17.718 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.840 -7.817 18.395 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.019 -9.330 19.191 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.893 -10.707 18.605 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.766 -10.114 20.140 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.844 -8.747 20.732 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 1.571 -10.679 22.179 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.086 -10.281 21.459 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.979 -11.607 20.886 1.00 25.00 H new ATOM 70 N ARG A 5 2.314 -9.290 13.948 1.00 25.00 N ATOM 71 CA ARG A 5 3.391 -9.954 13.207 1.00 25.00 C ATOM 72 C ARG A 5 4.140 -8.965 12.333 1.00 25.00 C ATOM 73 O ARG A 5 5.351 -9.072 12.156 1.00 25.00 O ATOM 74 CB ARG A 5 2.830 -11.153 12.415 1.00 25.00 C ATOM 75 CG ARG A 5 3.369 -11.362 10.998 1.00 25.00 C ATOM 76 CD ARG A 5 2.979 -12.754 10.502 1.00 25.00 C ATOM 77 NE ARG A 5 3.193 -12.931 9.056 1.00 25.00 N ATOM 78 CZ ARG A 5 4.344 -13.251 8.473 1.00 25.00 C ATOM 79 NH1 ARG A 5 5.454 -13.423 9.138 1.00 25.00 N ATOM 80 NH2 ARG A 5 4.373 -13.401 7.185 1.00 25.00 N ATOM 0 H ARG A 5 1.376 -9.509 13.613 1.00 25.00 H new ATOM 0 HA ARG A 5 4.122 -10.349 13.913 1.00 25.00 H new ATOM 0 HB2 ARG A 5 3.025 -12.059 12.989 1.00 25.00 H new ATOM 0 HB3 ARG A 5 1.748 -11.042 12.353 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.967 -10.601 10.329 1.00 25.00 H new ATOM 0 HG3 ARG A 5 4.453 -11.253 10.991 1.00 25.00 H new ATOM 0 HD2 ARG A 5 3.558 -13.502 11.044 1.00 25.00 H new ATOM 0 HD3 ARG A 5 1.929 -12.935 10.733 1.00 25.00 H new ATOM 0 HE ARG A 5 2.386 -12.796 8.447 1.00 25.00 H new ATOM 0 HH11 ARG A 5 5.463 -13.312 10.152 1.00 25.00 H new ATOM 0 HH12 ARG A 5 6.312 -13.668 8.644 1.00 25.00 H new ATOM 0 HH21 ARG A 5 3.522 -13.273 6.637 1.00 25.00 H new ATOM 0 HH22 ARG A 5 5.247 -13.646 6.720 1.00 25.00 H new ATOM 94 N ILE A 6 3.444 -7.941 11.884 1.00 25.00 N ATOM 95 CA ILE A 6 4.074 -6.856 11.123 1.00 25.00 C ATOM 96 C ILE A 6 4.932 -6.023 12.079 1.00 25.00 C ATOM 97 O ILE A 6 6.068 -5.664 11.765 1.00 25.00 O ATOM 98 CB ILE A 6 3.003 -5.972 10.426 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.269 -6.803 9.356 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.653 -4.710 9.784 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.051 -6.115 8.738 1.00 25.00 C ATOM 0 H ILE A 6 2.441 -7.828 12.028 1.00 25.00 H new ATOM 0 HA ILE A 6 4.704 -7.278 10.340 1.00 25.00 H new ATOM 0 HB ILE A 6 2.286 -5.633 11.174 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.973 -7.049 8.561 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.950 -7.745 9.802 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.882 -4.108 9.303 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.143 -4.120 10.558 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.389 -5.018 9.041 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.598 -6.773 7.996 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.323 -5.893 9.519 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.362 -5.187 8.258 1.00 25.00 H new ATOM 113 N LYS A 7 4.430 -5.783 13.281 1.00 25.00 N ATOM 114 CA LYS A 7 5.198 -5.067 14.306 1.00 25.00 C ATOM 115 C LYS A 7 6.449 -5.844 14.694 1.00 25.00 C ATOM 116 O LYS A 7 7.471 -5.264 15.043 1.00 25.00 O ATOM 117 CB LYS A 7 4.324 -4.837 15.544 1.00 25.00 C ATOM 118 CG LYS A 7 4.130 -3.369 15.916 1.00 25.00 C ATOM 119 CD LYS A 7 5.377 -2.762 16.555 1.00 25.00 C ATOM 120 CE LYS A 7 5.081 -1.355 17.063 1.00 25.00 C ATOM 121 NZ LYS A 7 6.286 -0.711 17.692 1.00 25.00 N ATOM 0 H LYS A 7 3.497 -6.070 13.577 1.00 25.00 H new ATOM 0 HA LYS A 7 5.506 -4.106 13.894 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.347 -5.288 15.372 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.771 -5.358 16.391 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.870 -2.802 15.022 1.00 25.00 H new ATOM 0 HG3 LYS A 7 3.291 -3.279 16.606 1.00 25.00 H new ATOM 0 HD2 LYS A 7 5.714 -3.390 17.380 1.00 25.00 H new ATOM 0 HD3 LYS A 7 6.188 -2.730 15.827 1.00 25.00 H new ATOM 0 HE2 LYS A 7 4.732 -0.738 16.235 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.272 -1.397 17.792 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 6.037 0.243 18.022 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 6.605 -1.284 18.499 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 7.051 -0.646 16.990 1.00 25.00 H new ATOM 135 N THR A 8 6.360 -7.159 14.607 1.00 25.00 N ATOM 136 CA THR A 8 7.477 -8.047 14.921 1.00 25.00 C ATOM 137 C THR A 8 8.532 -7.997 13.832 1.00 25.00 C ATOM 138 O THR A 8 9.728 -7.987 14.094 1.00 25.00 O ATOM 139 CB THR A 8 6.991 -9.509 15.123 1.00 25.00 C ATOM 140 OG1 THR A 8 5.964 -9.528 16.121 1.00 25.00 O ATOM 141 CG2 THR A 8 8.110 -10.420 15.595 1.00 25.00 C ATOM 0 H THR A 8 5.513 -7.647 14.317 1.00 25.00 H new ATOM 0 HA THR A 8 7.921 -7.698 15.854 1.00 25.00 H new ATOM 0 HB THR A 8 6.626 -9.868 14.161 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.166 -9.073 15.778 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.726 -11.432 15.723 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.910 -10.427 14.855 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.499 -10.056 16.546 1.00 25.00 H new ATOM 149 N LEU A 9 8.066 -7.903 12.603 1.00 25.00 N ATOM 150 CA LEU A 9 8.938 -7.798 11.438 1.00 25.00 C ATOM 151 C LEU A 9 9.756 -6.515 11.536 1.00 25.00 C ATOM 152 O LEU A 9 10.954 -6.500 11.265 1.00 25.00 O ATOM 153 CB LEU A 9 8.096 -7.814 10.153 1.00 25.00 C ATOM 154 CG LEU A 9 8.849 -7.908 8.815 1.00 25.00 C ATOM 155 CD1 LEU A 9 7.948 -8.602 7.809 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.259 -6.536 8.257 1.00 25.00 C ATOM 0 H LEU A 9 7.071 -7.897 12.378 1.00 25.00 H new ATOM 0 HA LEU A 9 9.620 -8.648 11.408 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.407 -8.657 10.212 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.490 -6.908 10.136 1.00 25.00 H new ATOM 0 HG LEU A 9 9.768 -8.467 8.990 1.00 25.00 H new ATOM 0 HD11 LEU A 9 8.463 -8.679 6.852 1.00 25.00 H new ATOM 0 HD12 LEU A 9 7.701 -9.600 8.170 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.032 -8.025 7.682 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.786 -6.670 7.312 1.00 25.00 H new ATOM 0 HD22 LEU A 9 8.369 -5.929 8.093 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.914 -6.034 8.970 1.00 25.00 H new ATOM 168 N LEU A 10 9.101 -5.446 11.960 1.00 25.00 N ATOM 169 CA LEU A 10 9.732 -4.161 12.130 1.00 25.00 C ATOM 170 C LEU A 10 10.601 -4.076 13.388 1.00 25.00 C ATOM 171 O LEU A 10 11.396 -3.154 13.560 1.00 25.00 O ATOM 172 CB LEU A 10 8.668 -3.061 12.160 1.00 25.00 C ATOM 173 CG LEU A 10 7.968 -2.807 10.815 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.789 -1.875 11.019 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.941 -2.198 9.790 1.00 25.00 C ATOM 0 H LEU A 10 8.109 -5.453 12.196 1.00 25.00 H new ATOM 0 HA LEU A 10 10.398 -4.023 11.278 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.914 -3.324 12.902 1.00 25.00 H new ATOM 0 HB3 LEU A 10 9.133 -2.133 12.493 1.00 25.00 H new ATOM 0 HG LEU A 10 7.617 -3.763 10.427 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.296 -1.698 10.063 1.00 25.00 H new ATOM 0 HD12 LEU A 10 6.082 -2.329 11.713 1.00 25.00 H new ATOM 0 HD13 LEU A 10 7.141 -0.927 11.427 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.419 -2.029 8.848 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.322 -1.250 10.169 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.772 -2.883 9.626 1.00 25.00 H new