USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 131 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0572 (180deg=-0.239) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.233 -2.408 -5.276 1.00 0.00 N ATOM 2 CA VAL A 1 11.155 -1.944 -3.879 1.00 0.00 C ATOM 3 C VAL A 1 10.041 -0.954 -3.536 1.00 0.00 C ATOM 4 O VAL A 1 9.653 -0.878 -2.361 1.00 0.00 O ATOM 5 CB VAL A 1 12.532 -1.498 -3.339 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.823 -0.024 -3.655 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.632 -1.692 -1.816 1.00 0.00 C ATOM 0 H1 VAL A 1 12.027 -3.072 -5.377 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.346 -2.887 -5.533 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.381 -1.593 -5.905 1.00 0.00 H new ATOM 0 HA VAL A 1 10.844 -2.839 -3.340 1.00 0.00 H new ATOM 0 HB VAL A 1 13.267 -2.127 -3.841 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.801 0.247 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.816 0.125 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.058 0.604 -3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.614 -1.368 -1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.861 -1.101 -1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.492 -2.745 -1.573 1.00 0.00 H new ATOM 17 N ARG A 2 9.400 -0.310 -4.527 1.00 0.00 N ATOM 18 CA ARG A 2 8.163 0.484 -4.346 1.00 0.00 C ATOM 19 C ARG A 2 7.017 -0.432 -3.887 1.00 0.00 C ATOM 20 O ARG A 2 6.259 -0.978 -4.686 1.00 0.00 O ATOM 21 CB ARG A 2 7.829 1.290 -5.624 1.00 0.00 C ATOM 22 CG ARG A 2 6.446 1.991 -5.658 1.00 0.00 C ATOM 23 CD ARG A 2 6.174 2.978 -4.501 1.00 0.00 C ATOM 24 NE ARG A 2 4.754 3.405 -4.462 1.00 0.00 N ATOM 25 CZ ARG A 2 4.044 3.746 -3.393 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.569 3.868 -2.202 1.00 0.00 N ATOM 27 NH2 ARG A 2 2.773 3.996 -3.521 1.00 0.00 N ATOM 0 H ARG A 2 9.729 -0.324 -5.493 1.00 0.00 H new ATOM 0 HA ARG A 2 8.316 1.224 -3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.600 2.049 -5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.891 0.616 -6.478 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.354 2.529 -6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.670 1.226 -5.650 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.438 2.509 -3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.814 3.854 -4.612 1.00 0.00 H new ATOM 0 HE ARG A 2 4.268 3.441 -5.358 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.565 3.699 -2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.982 4.132 -1.411 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.330 3.929 -4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.220 4.259 -2.705 1.00 0.00 H new ATOM 41 N ARG A 3 6.981 -0.699 -2.584 1.00 0.00 N ATOM 42 CA ARG A 3 6.038 -1.612 -1.933 1.00 0.00 C ATOM 43 C ARG A 3 5.682 -1.049 -0.538 1.00 0.00 C ATOM 44 O ARG A 3 5.260 0.101 -0.530 1.00 0.00 O ATOM 45 CB ARG A 3 6.543 -3.087 -2.150 1.00 0.00 C ATOM 46 CG ARG A 3 5.346 -3.921 -2.660 1.00 0.00 C ATOM 47 CD ARG A 3 5.475 -5.321 -3.282 1.00 0.00 C ATOM 48 NE ARG A 3 6.624 -6.138 -2.855 1.00 0.00 N ATOM 49 CZ ARG A 3 7.049 -6.368 -1.627 1.00 0.00 C ATOM 50 NH1 ARG A 3 6.256 -6.296 -0.593 1.00 0.00 N ATOM 51 NH2 ARG A 3 8.296 -6.690 -1.440 1.00 0.00 N ATOM 0 H ARG A 3 7.631 -0.270 -1.925 1.00 0.00 H new ATOM 0 HA ARG A 3 5.041 -1.680 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.360 -3.110 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.928 -3.501 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.666 -4.025 -1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.840 -3.304 -3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.563 -5.876 -3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.523 -5.208 -4.365 1.00 0.00 H new ATOM 0 HE ARG A 3 7.158 -6.582 -3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.273 -6.055 -0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.619 -6.480 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.929 -6.761 -2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.640 -6.871 -0.497 1.00 0.00 H new ATOM 65 N PHE A 4 5.401 -1.896 0.455 1.00 0.00 N ATOM 66 CA PHE A 4 4.390 -1.767 1.554 1.00 0.00 C ATOM 67 C PHE A 4 4.035 -0.486 2.375 1.00 0.00 C ATOM 68 O PHE A 4 3.332 -0.693 3.394 1.00 0.00 O ATOM 69 CB PHE A 4 4.419 -3.084 2.359 1.00 0.00 C ATOM 70 CG PHE A 4 3.778 -4.327 1.745 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.264 -4.364 0.432 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.690 -5.492 2.535 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.753 -5.559 -0.109 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.126 -6.671 2.015 1.00 0.00 C ATOM 75 CZ PHE A 4 2.677 -6.712 0.685 1.00 0.00 C ATOM 0 H PHE A 4 5.911 -2.776 0.535 1.00 0.00 H new ATOM 0 HA PHE A 4 3.505 -1.541 0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.462 -3.319 2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.932 -2.898 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.262 -3.464 -0.166 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.059 -5.479 3.550 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.419 -5.588 -1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.038 -7.547 2.640 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.275 -7.627 0.276 1.00 0.00 H new ATOM 85 N ASP A 5 3.842 0.650 1.709 1.00 0.00 N ATOM 86 CA ASP A 5 2.592 1.478 1.806 1.00 0.00 C ATOM 87 C ASP A 5 1.718 1.507 0.518 1.00 0.00 C ATOM 88 O ASP A 5 0.891 2.408 0.365 1.00 0.00 O ATOM 89 CB ASP A 5 2.807 2.876 2.396 1.00 0.00 C ATOM 90 CG ASP A 5 3.743 3.789 1.578 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.826 3.563 0.336 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.950 4.888 2.075 1.00 0.00 O ATOM 0 H ASP A 5 4.539 1.044 1.077 1.00 0.00 H new ATOM 0 HA ASP A 5 1.999 0.930 2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.838 3.366 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.213 2.771 3.402 1.00 0.00 H new ATOM 97 N LEU A 6 1.716 0.450 -0.327 1.00 0.00 N ATOM 98 CA LEU A 6 0.906 0.421 -1.586 1.00 0.00 C ATOM 99 C LEU A 6 -0.341 -0.482 -1.552 1.00 0.00 C ATOM 100 O LEU A 6 -1.281 -0.266 -2.322 1.00 0.00 O ATOM 101 CB LEU A 6 1.831 0.256 -2.814 1.00 0.00 C ATOM 102 CG LEU A 6 2.081 -1.127 -3.460 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.292 -2.241 -2.448 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.984 -1.557 -4.446 1.00 0.00 C ATOM 0 H LEU A 6 2.262 -0.397 -0.168 1.00 0.00 H new ATOM 0 HA LEU A 6 0.429 1.396 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.436 0.904 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.806 0.654 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 6 3.007 -0.978 -4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.461 -3.182 -2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.158 -2.010 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.408 -2.332 -1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.229 -2.536 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.028 -1.611 -3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.916 -0.829 -5.255 1.00 0.00 H new ATOM 116 N LEU A 7 -0.516 -1.260 -0.493 1.00 0.00 N ATOM 117 CA LEU A 7 -1.752 -1.994 -0.175 1.00 0.00 C ATOM 118 C LEU A 7 -2.520 -1.456 1.036 1.00 0.00 C ATOM 119 O LEU A 7 -3.733 -1.643 1.108 1.00 0.00 O ATOM 120 CB LEU A 7 -1.507 -3.508 -0.082 1.00 0.00 C ATOM 121 CG LEU A 7 -0.336 -4.062 0.769 1.00 0.00 C ATOM 122 CD1 LEU A 7 0.278 -3.148 1.835 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.832 -5.294 1.525 1.00 0.00 C ATOM 0 H LEU A 7 0.219 -1.409 0.198 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.415 -1.813 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.423 -3.960 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.368 -3.875 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 7 0.447 -4.232 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.084 -3.675 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.675 -2.251 1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.488 -2.867 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.022 -5.700 2.131 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.663 -5.014 2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.165 -6.049 0.812 1.00 0.00 H new ATOM 135 N LYS A 8 -1.907 -0.553 1.808 1.00 0.00 N ATOM 136 CA LYS A 8 -2.653 0.444 2.590 1.00 0.00 C ATOM 137 C LYS A 8 -3.018 1.669 1.701 1.00 0.00 C ATOM 138 O LYS A 8 -3.645 2.607 2.176 1.00 0.00 O ATOM 139 CB LYS A 8 -1.919 0.784 3.913 1.00 0.00 C ATOM 140 CG LYS A 8 -1.309 -0.327 4.832 1.00 0.00 C ATOM 141 CD LYS A 8 -1.716 -1.828 4.767 1.00 0.00 C ATOM 142 CE LYS A 8 -2.353 -2.437 6.035 1.00 0.00 C ATOM 143 NZ LYS A 8 -2.546 -3.913 5.908 1.00 0.00 N ATOM 0 H LYS A 8 -0.894 -0.490 1.910 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.607 0.025 2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.105 1.461 3.656 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.621 1.349 4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.231 -0.296 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.489 -0.007 5.858 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.417 -1.953 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.827 -2.410 4.521 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.719 -2.227 6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.315 -1.960 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.976 -4.283 6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.171 -4.113 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.625 -4.372 5.754 1.00 0.00 H new ATOM 157 N ARG A 9 -2.713 1.642 0.383 1.00 0.00 N ATOM 158 CA ARG A 9 -3.466 2.379 -0.670 1.00 0.00 C ATOM 159 C ARG A 9 -4.678 1.577 -1.154 1.00 0.00 C ATOM 160 O ARG A 9 -5.796 2.074 -1.001 1.00 0.00 O ATOM 161 CB ARG A 9 -2.560 2.819 -1.852 1.00 0.00 C ATOM 162 CG ARG A 9 -1.401 3.737 -1.430 1.00 0.00 C ATOM 163 CD ARG A 9 -1.786 5.204 -1.199 1.00 0.00 C ATOM 164 NE ARG A 9 -0.828 5.877 -0.294 1.00 0.00 N ATOM 165 CZ ARG A 9 -0.767 5.762 1.026 1.00 0.00 C ATOM 166 NH1 ARG A 9 -1.637 5.070 1.712 1.00 0.00 N ATOM 167 NH2 ARG A 9 0.159 6.384 1.702 1.00 0.00 N ATOM 0 H ARG A 9 -1.930 1.104 0.012 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.837 3.294 -0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.152 1.932 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.170 3.335 -2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.961 3.344 -0.513 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.628 3.697 -2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.817 5.728 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.788 5.256 -0.774 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.143 6.494 -0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.400 4.592 1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.553 5.008 2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.843 6.964 1.216 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.199 6.291 2.717 1.00 0.00 H new ATOM 181 N ILE A 10 -4.508 0.288 -1.472 1.00 0.00 N ATOM 182 CA ILE A 10 -5.628 -0.584 -1.919 1.00 0.00 C ATOM 183 C ILE A 10 -6.769 -0.703 -0.872 1.00 0.00 C ATOM 184 O ILE A 10 -7.925 -0.480 -1.232 1.00 0.00 O ATOM 185 CB ILE A 10 -5.115 -1.969 -2.410 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.148 -1.824 -3.616 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.269 -2.891 -2.852 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.198 -3.016 -3.809 1.00 0.00 C ATOM 0 H ILE A 10 -3.606 -0.186 -1.431 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.081 -0.088 -2.778 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.596 -2.408 -1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.736 -1.691 -4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.555 -0.919 -3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.864 -3.846 -3.187 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.944 -3.057 -2.012 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.816 -2.422 -3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.557 -2.835 -4.672 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.582 -3.138 -2.918 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.780 -3.922 -3.974 1.00 0.00 H new ATOM 200 N LEU A 11 -6.466 -0.850 0.433 1.00 0.00 N ATOM 201 CA LEU A 11 -7.490 -0.962 1.496 1.00 0.00 C ATOM 202 C LEU A 11 -8.198 0.369 1.850 1.00 0.00 C ATOM 203 O LEU A 11 -9.106 0.361 2.678 1.00 0.00 O ATOM 204 CB LEU A 11 -6.931 -1.759 2.714 1.00 0.00 C ATOM 205 CG LEU A 11 -6.641 -1.009 4.047 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.709 -1.331 5.102 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.293 -1.400 4.683 1.00 0.00 C ATOM 0 H LEU A 11 -5.508 -0.895 0.781 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.313 -1.551 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.638 -2.558 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.003 -2.234 2.397 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.633 0.046 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.483 -0.795 6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.688 -1.024 4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.715 -2.403 5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.152 -0.842 5.609 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.289 -2.468 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.483 -1.167 3.992 1.00 0.00 H new ATOM 219 N LYS A 12 -7.804 1.501 1.242 1.00 0.00 N ATOM 220 CA LYS A 12 -8.250 2.850 1.628 1.00 0.00 C ATOM 221 C LYS A 12 -7.944 3.070 3.133 1.00 0.00 C ATOM 222 O LYS A 12 -6.760 3.189 3.455 1.00 0.00 O ATOM 223 CB LYS A 12 -9.744 3.093 1.298 1.00 0.00 C ATOM 224 CG LYS A 12 -10.372 2.376 0.081 1.00 0.00 C ATOM 225 CD LYS A 12 -10.100 2.988 -1.318 1.00 0.00 C ATOM 226 CE LYS A 12 -10.942 2.337 -2.439 1.00 0.00 C ATOM 227 NZ LYS A 12 -12.409 2.446 -2.209 1.00 0.00 N ATOM 0 H LYS A 12 -7.155 1.504 0.455 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.699 3.584 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.324 2.815 2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.878 4.165 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.016 1.346 0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.451 2.339 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.311 4.057 -1.288 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.042 2.879 -1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.694 2.807 -3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.671 1.285 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.916 2.212 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.693 1.785 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.644 3.418 -1.922 1.00 0.00 H new TER 241 LYS A 12