USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.238 -0.204 -2.295 1.00 0.00 N ATOM 18 CA ARG A 2 8.087 0.206 -3.095 1.00 0.00 C ATOM 19 C ARG A 2 6.901 -0.759 -3.117 1.00 0.00 C ATOM 20 O ARG A 2 5.831 -0.301 -3.499 1.00 0.00 O ATOM 21 CB ARG A 2 8.500 0.717 -4.489 1.00 0.00 C ATOM 22 CG ARG A 2 9.248 2.066 -4.447 1.00 0.00 C ATOM 23 CD ARG A 2 8.492 3.191 -3.705 1.00 0.00 C ATOM 24 NE ARG A 2 8.833 4.536 -4.222 1.00 0.00 N ATOM 25 CZ ARG A 2 8.733 5.693 -3.584 1.00 0.00 C ATOM 26 NH1 ARG A 2 8.454 5.777 -2.313 1.00 0.00 N ATOM 27 NH2 ARG A 2 8.878 6.815 -4.233 1.00 0.00 N ATOM 0 HA ARG A 2 7.676 1.056 -2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.135 -0.028 -4.968 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.609 0.822 -5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.215 1.917 -3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.446 2.390 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.418 3.029 -3.802 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.727 3.143 -2.642 1.00 0.00 H new ATOM 0 HE ARG A 2 9.185 4.576 -5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.302 4.929 -1.767 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.387 6.691 -1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.069 6.804 -5.235 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.800 7.704 -3.739 1.00 0.00 H new ATOM 41 N ARG A 3 6.999 -1.926 -2.468 1.00 0.00 N ATOM 42 CA ARG A 3 5.818 -2.688 -1.983 1.00 0.00 C ATOM 43 C ARG A 3 6.009 -3.304 -0.595 1.00 0.00 C ATOM 44 O ARG A 3 6.554 -4.392 -0.471 1.00 0.00 O ATOM 45 CB ARG A 3 5.235 -3.592 -3.110 1.00 0.00 C ATOM 46 CG ARG A 3 5.315 -5.137 -3.127 1.00 0.00 C ATOM 47 CD ARG A 3 6.516 -5.714 -3.892 1.00 0.00 C ATOM 48 NE ARG A 3 6.309 -7.152 -4.180 1.00 0.00 N ATOM 49 CZ ARG A 3 5.787 -7.704 -5.267 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.507 -7.019 -6.341 1.00 0.00 N ATOM 51 NH2 ARG A 3 5.503 -8.976 -5.294 1.00 0.00 N ATOM 0 H ARG A 3 7.891 -2.376 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 3 5.009 -1.989 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.176 -3.344 -3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.700 -3.256 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.352 -5.496 -2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.399 -5.529 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.657 -5.167 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.425 -5.582 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 3 6.605 -7.800 -3.450 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.689 -6.016 -6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.106 -7.487 -7.154 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.682 -9.556 -4.474 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.102 -9.391 -6.135 1.00 0.00 H new ATOM 65 N PHE A 4 5.801 -2.489 0.451 1.00 0.00 N ATOM 66 CA PHE A 4 4.447 -2.266 0.987 1.00 0.00 C ATOM 67 C PHE A 4 4.277 -1.079 1.988 1.00 0.00 C ATOM 68 O PHE A 4 4.201 -1.281 3.185 1.00 0.00 O ATOM 69 CB PHE A 4 3.823 -3.582 1.519 1.00 0.00 C ATOM 70 CG PHE A 4 3.223 -4.626 0.567 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.855 -4.375 -0.773 1.00 0.00 C ATOM 72 CD2 PHE A 4 2.982 -5.908 1.095 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.330 -5.411 -1.573 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.437 -6.933 0.301 1.00 0.00 C ATOM 75 CZ PHE A 4 2.126 -6.694 -1.042 1.00 0.00 C ATOM 0 H PHE A 4 6.540 -1.980 0.937 1.00 0.00 H new ATOM 0 HA PHE A 4 3.877 -1.930 0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.596 -4.088 2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.035 -3.300 2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.976 -3.385 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.220 -6.109 2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.082 -5.215 -2.606 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.258 -7.908 0.730 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.734 -7.487 -1.662 1.00 0.00 H new ATOM 85 N ASP A 5 4.341 0.173 1.491 1.00 0.00 N ATOM 86 CA ASP A 5 3.173 1.077 1.552 1.00 0.00 C ATOM 87 C ASP A 5 2.766 1.613 0.182 1.00 0.00 C ATOM 88 O ASP A 5 2.457 2.780 -0.058 1.00 0.00 O ATOM 89 CB ASP A 5 3.110 2.077 2.742 1.00 0.00 C ATOM 90 CG ASP A 5 2.189 1.621 3.875 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.191 0.933 3.541 1.00 0.00 O ATOM 92 OD2 ASP A 5 2.132 2.469 4.779 1.00 0.00 O ATOM 0 H ASP A 5 5.169 0.575 1.052 1.00 0.00 H new ATOM 0 HA ASP A 5 2.351 0.426 1.848 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.115 2.222 3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.769 3.045 2.375 1.00 0.00 H new ATOM 97 N LEU A 6 2.542 0.643 -0.712 1.00 0.00 N ATOM 98 CA LEU A 6 1.410 0.628 -1.651 1.00 0.00 C ATOM 99 C LEU A 6 0.699 -0.740 -1.548 1.00 0.00 C ATOM 100 O LEU A 6 1.198 -1.610 -0.847 1.00 0.00 O ATOM 101 CB LEU A 6 1.823 1.156 -3.051 1.00 0.00 C ATOM 102 CG LEU A 6 2.199 0.209 -4.209 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.872 -1.078 -3.773 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.009 -0.163 -5.100 1.00 0.00 C ATOM 0 H LEU A 6 3.152 -0.169 -0.806 1.00 0.00 H new ATOM 0 HA LEU A 6 0.636 1.348 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.000 1.775 -3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.676 1.817 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 6 2.916 0.803 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.101 -1.684 -4.650 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.795 -0.844 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.204 -1.632 -3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.344 -0.831 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.249 -0.664 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.587 0.741 -5.540 1.00 0.00 H new ATOM 116 N LEU A 7 -0.565 -0.803 -1.977 1.00 0.00 N ATOM 117 CA LEU A 7 -1.668 -1.447 -1.229 1.00 0.00 C ATOM 118 C LEU A 7 -2.083 -0.666 0.045 1.00 0.00 C ATOM 119 O LEU A 7 -3.215 -0.881 0.466 1.00 0.00 O ATOM 120 CB LEU A 7 -1.539 -2.977 -0.979 1.00 0.00 C ATOM 121 CG LEU A 7 -1.565 -3.930 -2.197 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.492 -3.637 -3.245 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.391 -5.374 -1.721 1.00 0.00 C ATOM 0 H LEU A 7 -0.863 -0.404 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.497 -1.381 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.604 -3.148 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.347 -3.273 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.531 -3.772 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.580 -4.350 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.624 -2.625 -3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.495 -3.727 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.409 -6.045 -2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.437 -5.474 -1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.202 -5.633 -1.041 1.00 0.00 H new ATOM 135 N LYS A 8 -1.537 0.559 0.189 1.00 0.00 N ATOM 136 CA LYS A 8 -2.208 1.715 0.823 1.00 0.00 C ATOM 137 C LYS A 8 -3.596 2.018 0.203 1.00 0.00 C ATOM 138 O LYS A 8 -4.540 2.339 0.910 1.00 0.00 O ATOM 139 CB LYS A 8 -1.244 2.936 0.851 1.00 0.00 C ATOM 140 CG LYS A 8 -1.151 3.825 -0.413 1.00 0.00 C ATOM 141 CD LYS A 8 0.144 4.679 -0.453 1.00 0.00 C ATOM 142 CE LYS A 8 0.010 6.205 -0.583 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.366 6.854 0.699 1.00 0.00 N ATOM 0 H LYS A 8 -0.596 0.778 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.435 1.461 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.538 3.573 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.243 2.565 1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.192 3.193 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.018 4.485 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.707 4.472 0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.748 4.326 -1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.955 6.621 -0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.741 6.438 -1.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.444 7.882 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.280 6.479 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.362 6.657 1.415 1.00 0.00 H new ATOM 157 N ARG A 9 -3.792 1.677 -1.082 1.00 0.00 N ATOM 158 CA ARG A 9 -5.089 1.720 -1.805 1.00 0.00 C ATOM 159 C ARG A 9 -6.108 0.604 -1.463 1.00 0.00 C ATOM 160 O ARG A 9 -7.228 0.640 -1.957 1.00 0.00 O ATOM 161 CB ARG A 9 -4.849 1.804 -3.327 1.00 0.00 C ATOM 162 CG ARG A 9 -4.185 0.562 -3.956 1.00 0.00 C ATOM 163 CD ARG A 9 -3.986 0.757 -5.473 1.00 0.00 C ATOM 164 NE ARG A 9 -3.097 -0.259 -6.084 1.00 0.00 N ATOM 165 CZ ARG A 9 -3.222 -1.577 -6.076 1.00 0.00 C ATOM 166 NH1 ARG A 9 -4.333 -2.175 -5.754 1.00 0.00 N ATOM 167 NH2 ARG A 9 -2.208 -2.329 -6.392 1.00 0.00 N ATOM 0 H ARG A 9 -3.028 1.351 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.573 2.626 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.806 1.974 -3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.225 2.674 -3.533 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.222 0.378 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.803 -0.317 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.957 0.724 -5.967 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.571 1.748 -5.653 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.281 0.105 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.152 -1.625 -5.494 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.385 -3.194 -5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.317 -1.903 -6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.305 -3.344 -6.386 1.00 0.00 H new ATOM 181 N ILE A 10 -5.688 -0.422 -0.731 1.00 0.00 N ATOM 182 CA ILE A 10 -6.528 -1.518 -0.186 1.00 0.00 C ATOM 183 C ILE A 10 -6.897 -1.208 1.290 1.00 0.00 C ATOM 184 O ILE A 10 -8.065 -1.328 1.644 1.00 0.00 O ATOM 185 CB ILE A 10 -5.773 -2.867 -0.346 1.00 0.00 C ATOM 186 CG1 ILE A 10 -5.363 -3.218 -1.805 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.495 -4.069 0.290 1.00 0.00 C ATOM 188 CD1 ILE A 10 -6.483 -3.611 -2.783 1.00 0.00 C ATOM 0 H ILE A 10 -4.705 -0.531 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.464 -1.598 -0.739 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.856 -2.683 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.838 -2.359 -2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.648 -4.040 -1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.904 -4.972 0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.619 -3.895 1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.474 -4.192 -0.173 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.053 -3.829 -3.761 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.999 -4.495 -2.409 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.192 -2.788 -2.874 1.00 0.00 H new ATOM 200 N LEU A 11 -6.017 -0.480 2.004 1.00 0.00 N ATOM 201 CA LEU A 11 -6.262 0.214 3.294 1.00 0.00 C ATOM 202 C LEU A 11 -7.421 1.238 3.266 1.00 0.00 C ATOM 203 O LEU A 11 -7.928 1.615 4.316 1.00 0.00 O ATOM 204 CB LEU A 11 -4.908 0.829 3.785 1.00 0.00 C ATOM 205 CG LEU A 11 -4.856 2.307 4.275 1.00 0.00 C ATOM 206 CD1 LEU A 11 -5.193 2.473 5.757 1.00 0.00 C ATOM 207 CD2 LEU A 11 -3.466 2.927 4.086 1.00 0.00 C ATOM 0 H LEU A 11 -5.058 -0.350 1.681 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.614 -0.524 4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.545 0.204 4.601 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.193 0.733 2.968 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.606 2.808 3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.137 3.528 6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.201 2.104 5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.482 1.906 6.358 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.476 3.958 4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.732 2.355 4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.201 2.910 3.029 1.00 0.00 H new ATOM 219 N LYS A 12 -7.853 1.714 2.083 1.00 0.00 N ATOM 220 CA LYS A 12 -8.752 2.870 1.886 1.00 0.00 C ATOM 221 C LYS A 12 -9.898 2.950 2.912 1.00 0.00 C ATOM 222 O LYS A 12 -11.027 2.536 2.610 1.00 0.00 O ATOM 223 CB LYS A 12 -9.206 2.988 0.403 1.00 0.00 C ATOM 224 CG LYS A 12 -10.273 2.041 -0.214 1.00 0.00 C ATOM 225 CD LYS A 12 -10.025 0.528 -0.110 1.00 0.00 C ATOM 226 CE LYS A 12 -10.867 -0.189 0.962 1.00 0.00 C ATOM 227 NZ LYS A 12 -12.216 -0.577 0.468 1.00 0.00 N ATOM 0 H LYS A 12 -7.574 1.286 1.200 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.167 3.765 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.574 4.005 0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.309 2.890 -0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.230 2.258 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.376 2.293 -1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.230 0.072 -1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.969 0.360 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.337 -1.080 1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.976 0.463 1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.740 -1.055 1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.735 0.274 0.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.117 -1.221 -0.342 1.00 0.00 H new