USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 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+ -159:sc= -0.0711 (180deg=-0.86) USER MOD Single : A 8 LYS NZ :NH3+ -125:sc= 0.649 (180deg=-1.84!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.032 -1.993 0.510 1.00 0.00 N ATOM 2 CA VAL A 1 9.899 -2.618 -0.497 1.00 0.00 C ATOM 3 C VAL A 1 9.342 -2.418 -1.921 1.00 0.00 C ATOM 4 O VAL A 1 8.540 -3.185 -2.457 1.00 0.00 O ATOM 5 CB VAL A 1 10.313 -4.085 -0.160 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.495 -4.557 -1.023 1.00 0.00 C ATOM 7 CG2 VAL A 1 10.756 -4.202 1.314 1.00 0.00 C ATOM 0 H1 VAL A 1 9.576 -1.826 1.381 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.674 -1.087 0.146 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.231 -2.623 0.718 1.00 0.00 H new ATOM 0 HA VAL A 1 10.850 -2.086 -0.467 1.00 0.00 H new ATOM 0 HB VAL A 1 9.437 -4.702 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.752 -5.582 -0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.217 -4.513 -2.076 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.355 -3.910 -0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.040 -5.232 1.528 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.609 -3.546 1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 1 9.932 -3.910 1.966 1.00 0.00 H new ATOM 17 N ARG A 2 9.474 -1.138 -2.314 1.00 0.00 N ATOM 18 CA ARG A 2 8.874 -0.527 -3.524 1.00 0.00 C ATOM 19 C ARG A 2 7.345 -0.674 -3.638 1.00 0.00 C ATOM 20 O ARG A 2 6.806 -0.713 -4.746 1.00 0.00 O ATOM 21 CB ARG A 2 9.644 -0.984 -4.788 1.00 0.00 C ATOM 22 CG ARG A 2 9.530 -0.067 -6.024 1.00 0.00 C ATOM 23 CD ARG A 2 10.172 1.310 -5.785 1.00 0.00 C ATOM 24 NE ARG A 2 10.709 1.892 -7.032 1.00 0.00 N ATOM 25 CZ ARG A 2 11.697 2.770 -7.119 1.00 0.00 C ATOM 26 NH1 ARG A 2 12.201 3.349 -6.065 1.00 0.00 N ATOM 27 NH2 ARG A 2 12.208 3.083 -8.275 1.00 0.00 N ATOM 0 H ARG A 2 10.025 -0.469 -1.777 1.00 0.00 H new ATOM 0 HA ARG A 2 8.996 0.552 -3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.699 -1.082 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.290 -1.977 -5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.010 -0.547 -6.876 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.479 0.064 -6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.432 1.987 -5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.975 1.214 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 2 10.279 1.590 -7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.835 3.130 -5.139 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.962 4.021 -6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.848 2.651 -9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.969 3.760 -8.330 1.00 0.00 H new ATOM 41 N ARG A 3 6.643 -0.684 -2.492 1.00 0.00 N ATOM 42 CA ARG A 3 5.172 -0.538 -2.434 1.00 0.00 C ATOM 43 C ARG A 3 4.560 -0.232 -1.059 1.00 0.00 C ATOM 44 O ARG A 3 3.375 -0.494 -0.882 1.00 0.00 O ATOM 45 CB ARG A 3 4.476 -1.757 -3.069 1.00 0.00 C ATOM 46 CG ARG A 3 4.659 -3.094 -2.329 1.00 0.00 C ATOM 47 CD ARG A 3 4.340 -4.310 -3.212 1.00 0.00 C ATOM 48 NE ARG A 3 5.254 -4.398 -4.372 1.00 0.00 N ATOM 49 CZ ARG A 3 4.994 -4.070 -5.627 1.00 0.00 C ATOM 50 NH1 ARG A 3 3.807 -3.707 -6.023 1.00 0.00 N ATOM 51 NH2 ARG A 3 5.942 -4.061 -6.518 1.00 0.00 N ATOM 0 H ARG A 3 7.078 -0.794 -1.576 1.00 0.00 H new ATOM 0 HA ARG A 3 4.984 0.365 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.409 -1.546 -3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.847 -1.873 -4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.686 -3.169 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.014 -3.109 -1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.416 -5.221 -2.618 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.310 -4.244 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 3 6.192 -4.752 -4.183 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.037 -3.668 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.648 -3.462 -7.000 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.895 -4.308 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.732 -3.807 -7.483 1.00 0.00 H new ATOM 65 N PHE A 4 5.321 0.280 -0.088 1.00 0.00 N ATOM 66 CA PHE A 4 4.781 0.557 1.258 1.00 0.00 C ATOM 67 C PHE A 4 4.089 1.894 1.584 1.00 0.00 C ATOM 68 O PHE A 4 3.504 1.949 2.658 1.00 0.00 O ATOM 69 CB PHE A 4 5.434 -0.289 2.359 1.00 0.00 C ATOM 70 CG PHE A 4 4.953 -1.732 2.256 1.00 0.00 C ATOM 71 CD1 PHE A 4 5.426 -2.579 1.232 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.894 -2.170 3.074 1.00 0.00 C ATOM 73 CE1 PHE A 4 4.841 -3.842 1.029 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.302 -3.428 2.858 1.00 0.00 C ATOM 75 CZ PHE A 4 3.774 -4.258 1.833 1.00 0.00 C ATOM 0 H PHE A 4 6.308 0.512 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 4 3.762 0.173 1.206 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.519 -0.250 2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.185 0.118 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.241 -2.256 0.601 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.534 -1.537 3.872 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.216 -4.491 0.252 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.483 -3.754 3.483 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.314 -5.220 1.663 1.00 0.00 H new ATOM 85 N ASP A 5 3.590 2.521 0.490 1.00 0.00 N ATOM 86 CA ASP A 5 2.191 3.004 0.442 1.00 0.00 C ATOM 87 C ASP A 5 1.350 2.547 -0.790 1.00 0.00 C ATOM 88 O ASP A 5 0.473 3.269 -1.267 1.00 0.00 O ATOM 89 CB ASP A 5 2.082 4.513 0.683 1.00 0.00 C ATOM 90 CG ASP A 5 2.492 5.438 -0.440 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.287 5.023 -1.295 1.00 0.00 O ATOM 92 OD2 ASP A 5 1.610 6.342 -0.574 1.00 0.00 O ATOM 0 H ASP A 5 4.128 2.701 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 5 1.722 2.492 1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.047 4.737 0.940 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.687 4.757 1.556 1.00 0.00 H new ATOM 97 N LEU A 6 1.289 1.226 -1.028 1.00 0.00 N ATOM 98 CA LEU A 6 0.214 0.567 -1.808 1.00 0.00 C ATOM 99 C LEU A 6 -0.740 -0.273 -0.945 1.00 0.00 C ATOM 100 O LEU A 6 -1.921 -0.330 -1.272 1.00 0.00 O ATOM 101 CB LEU A 6 0.788 -0.111 -3.082 1.00 0.00 C ATOM 102 CG LEU A 6 0.652 -1.626 -3.391 1.00 0.00 C ATOM 103 CD1 LEU A 6 0.877 -2.599 -2.230 1.00 0.00 C ATOM 104 CD2 LEU A 6 -0.623 -2.002 -4.157 1.00 0.00 C ATOM 0 H LEU A 6 1.992 0.573 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.460 1.334 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.350 0.414 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.856 0.107 -3.089 1.00 0.00 H new ATOM 0 HG LEU A 6 1.510 -1.763 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.752 -3.622 -2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.886 -2.471 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.153 -2.397 -1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.639 -3.078 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.497 -1.717 -3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.641 -1.479 -5.113 1.00 0.00 H new ATOM 116 N LEU A 7 -0.309 -0.733 0.245 1.00 0.00 N ATOM 117 CA LEU A 7 -1.175 -1.510 1.151 1.00 0.00 C ATOM 118 C LEU A 7 -2.354 -0.696 1.712 1.00 0.00 C ATOM 119 O LEU A 7 -3.503 -1.106 1.564 1.00 0.00 O ATOM 120 CB LEU A 7 -0.339 -2.197 2.251 1.00 0.00 C ATOM 121 CG LEU A 7 -0.047 -1.371 3.525 1.00 0.00 C ATOM 122 CD1 LEU A 7 0.423 -2.243 4.691 1.00 0.00 C ATOM 123 CD2 LEU A 7 0.974 -0.265 3.226 1.00 0.00 C ATOM 0 H LEU A 7 0.634 -0.580 0.601 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.641 -2.295 0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.855 -3.110 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.614 -2.497 1.815 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.986 -0.911 3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.614 -1.615 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.349 -2.973 4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.339 -2.763 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.168 0.306 4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.903 -0.713 2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.577 0.398 2.457 1.00 0.00 H new ATOM 135 N LYS A 8 -2.109 0.578 2.069 1.00 0.00 N ATOM 136 CA LYS A 8 -3.175 1.506 2.489 1.00 0.00 C ATOM 137 C LYS A 8 -4.101 1.912 1.322 1.00 0.00 C ATOM 138 O LYS A 8 -5.138 2.532 1.527 1.00 0.00 O ATOM 139 CB LYS A 8 -2.602 2.683 3.320 1.00 0.00 C ATOM 140 CG LYS A 8 -2.356 4.034 2.613 1.00 0.00 C ATOM 141 CD LYS A 8 -1.407 3.914 1.416 1.00 0.00 C ATOM 142 CE LYS A 8 -1.463 5.066 0.388 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.803 6.334 0.796 1.00 0.00 N ATOM 0 H LYS A 8 -1.176 0.990 2.075 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.840 0.976 3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.283 2.864 4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.655 2.356 3.748 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.309 4.441 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.942 4.744 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.387 3.839 1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.625 2.980 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.004 4.722 -0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.509 5.279 0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.482 7.118 0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.472 6.253 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.008 6.520 0.172 1.00 0.00 H new ATOM 157 N ARG A 9 -3.728 1.539 0.086 1.00 0.00 N ATOM 158 CA ARG A 9 -4.615 1.555 -1.088 1.00 0.00 C ATOM 159 C ARG A 9 -5.332 0.215 -1.342 1.00 0.00 C ATOM 160 O ARG A 9 -6.509 0.289 -1.670 1.00 0.00 O ATOM 161 CB ARG A 9 -3.905 2.209 -2.293 1.00 0.00 C ATOM 162 CG ARG A 9 -4.562 2.004 -3.671 1.00 0.00 C ATOM 163 CD ARG A 9 -3.919 0.891 -4.518 1.00 0.00 C ATOM 164 NE ARG A 9 -2.789 1.394 -5.337 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.485 1.013 -6.570 1.00 0.00 C ATOM 166 NH1 ARG A 9 -3.052 -0.015 -7.139 1.00 0.00 N ATOM 167 NH2 ARG A 9 -1.604 1.669 -7.269 1.00 0.00 N ATOM 0 H ARG A 9 -2.786 1.213 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.465 2.205 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.832 3.280 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.887 1.823 -2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.617 1.772 -3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.515 2.941 -4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.565 0.096 -3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.673 0.453 -5.172 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.189 2.100 -4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.754 -0.555 -6.633 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.793 -0.279 -8.090 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.140 2.485 -6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.378 1.367 -8.217 1.00 0.00 H new ATOM 181 N ILE A 10 -4.748 -0.971 -1.094 1.00 0.00 N ATOM 182 CA ILE A 10 -5.512 -2.249 -1.170 1.00 0.00 C ATOM 183 C ILE A 10 -6.580 -2.378 -0.066 1.00 0.00 C ATOM 184 O ILE A 10 -7.665 -2.841 -0.386 1.00 0.00 O ATOM 185 CB ILE A 10 -4.634 -3.530 -1.308 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.149 -4.161 0.023 1.00 0.00 C ATOM 187 CG2 ILE A 10 -3.484 -3.292 -2.305 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.124 -5.302 -0.127 1.00 0.00 C ATOM 0 H ILE A 10 -3.766 -1.081 -0.842 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.046 -2.182 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.300 -4.294 -1.710 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.708 -3.377 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.016 -4.542 0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.882 -4.197 -2.389 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.896 -3.039 -3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.859 -2.472 -1.951 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.848 -5.675 0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.563 -6.111 -0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.235 -4.928 -0.635 1.00 0.00 H new ATOM 200 N LEU A 11 -6.397 -1.795 1.131 1.00 0.00 N ATOM 201 CA LEU A 11 -7.431 -1.837 2.191 1.00 0.00 C ATOM 202 C LEU A 11 -8.605 -0.837 2.007 1.00 0.00 C ATOM 203 O LEU A 11 -9.509 -0.801 2.842 1.00 0.00 O ATOM 204 CB LEU A 11 -6.762 -1.836 3.596 1.00 0.00 C ATOM 205 CG LEU A 11 -6.914 -0.565 4.478 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.801 -0.852 5.694 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.581 0.005 4.987 1.00 0.00 C ATOM 0 H LEU A 11 -5.550 -1.291 1.392 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.956 -2.787 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.162 -2.681 4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.697 -2.021 3.458 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.368 0.179 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.894 0.051 6.298 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.789 -1.167 5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.352 -1.644 6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.772 0.890 5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.071 -0.746 5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.953 0.276 4.138 1.00 0.00 H new ATOM 219 N LYS A 12 -8.578 0.040 0.978 1.00 0.00 N ATOM 220 CA LYS A 12 -9.528 1.167 0.799 1.00 0.00 C ATOM 221 C LYS A 12 -10.993 0.714 1.026 1.00 0.00 C ATOM 222 O LYS A 12 -11.850 0.999 0.183 1.00 0.00 O ATOM 223 CB LYS A 12 -9.301 1.865 -0.578 1.00 0.00 C ATOM 224 CG LYS A 12 -8.185 2.924 -0.637 1.00 0.00 C ATOM 225 CD LYS A 12 -7.764 3.203 -2.098 1.00 0.00 C ATOM 226 CE LYS A 12 -8.662 4.129 -2.937 1.00 0.00 C ATOM 227 NZ LYS A 12 -8.482 5.568 -2.609 1.00 0.00 N ATOM 0 H LYS A 12 -7.883 -0.015 0.233 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.329 1.918 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.080 1.096 -1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.236 2.338 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.530 3.847 -0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.323 2.581 -0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.762 3.632 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.693 2.246 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.447 3.974 -3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.705 3.854 -2.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.112 6.141 -3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.713 5.727 -1.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.494 5.843 -2.784 1.00 0.00 H new TER 241 LYS A 12