USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 3 1.378 -4.187 -3.859 1.00 0.00 N ATOM 29 CA ILE A 3 1.174 -4.696 -5.209 1.00 0.00 C ATOM 30 C ILE A 3 2.242 -4.171 -6.162 1.00 0.00 C ATOM 31 O ILE A 3 2.775 -4.916 -6.985 1.00 0.00 O ATOM 32 CB ILE A 3 -0.215 -4.311 -5.751 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.314 -4.915 -4.874 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.368 -4.772 -7.193 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.498 -3.995 -4.670 1.00 0.00 C ATOM 0 HA ILE A 3 1.245 -5.782 -5.151 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.310 -3.225 -5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.660 -5.844 -5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.892 -5.172 -3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.355 -4.492 -7.562 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.397 -4.299 -7.809 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.256 -5.855 -7.243 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.237 -4.488 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.165 -3.075 -4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.945 -3.758 -5.635 1.00 0.00 H new ATOM 47 N VAL A 4 2.553 -2.884 -6.044 1.00 0.00 N ATOM 48 CA VAL A 4 3.560 -2.260 -6.892 1.00 0.00 C ATOM 49 C VAL A 4 4.893 -2.994 -6.795 1.00 0.00 C ATOM 50 O VAL A 4 5.474 -3.387 -7.807 1.00 0.00 O ATOM 51 CB VAL A 4 3.773 -0.781 -6.516 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.834 -0.151 -7.405 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.462 -0.014 -6.611 1.00 0.00 C ATOM 0 H VAL A 4 2.121 -2.253 -5.369 1.00 0.00 H new ATOM 0 HA VAL A 4 3.190 -2.318 -7.916 1.00 0.00 H new ATOM 0 HB VAL A 4 4.123 -0.733 -5.485 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.970 0.893 -7.124 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.776 -0.686 -7.282 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.517 -0.209 -8.446 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.630 1.029 -6.342 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.081 -0.069 -7.631 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.734 -0.452 -5.928 1.00 0.00 H new ATOM 63 N LYS A 5 5.373 -3.177 -5.569 1.00 0.00 N ATOM 64 CA LYS A 5 6.637 -3.866 -5.337 1.00 0.00 C ATOM 65 C LYS A 5 6.615 -5.263 -5.949 1.00 0.00 C ATOM 66 O LYS A 5 7.611 -5.721 -6.509 1.00 0.00 O ATOM 67 CB LYS A 5 6.922 -3.959 -3.837 1.00 0.00 C ATOM 68 CG LYS A 5 6.990 -2.608 -3.145 1.00 0.00 C ATOM 69 CD LYS A 5 8.416 -2.090 -3.073 1.00 0.00 C ATOM 70 CE LYS A 5 8.502 -0.635 -3.507 1.00 0.00 C ATOM 71 NZ LYS A 5 9.368 0.166 -2.597 1.00 0.00 N ATOM 0 H LYS A 5 4.905 -2.857 -4.721 1.00 0.00 H new ATOM 0 HA LYS A 5 7.429 -3.291 -5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.145 -4.561 -3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.866 -4.482 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.368 -1.891 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.581 -2.693 -2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.790 -2.190 -2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.058 -2.699 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.895 -0.582 -4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.501 -0.203 -3.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.400 1.152 -2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.979 0.136 -1.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.330 -0.230 -2.595 1.00 0.00 H new ATOM 85 N ARG A 6 5.473 -5.934 -5.840 1.00 0.00 N ATOM 86 CA ARG A 6 5.323 -7.279 -6.383 1.00 0.00 C ATOM 87 C ARG A 6 5.445 -7.268 -7.904 1.00 0.00 C ATOM 88 O ARG A 6 6.142 -8.098 -8.488 1.00 0.00 O ATOM 89 CB ARG A 6 3.972 -7.869 -5.973 1.00 0.00 C ATOM 90 CG ARG A 6 3.728 -7.847 -4.473 1.00 0.00 C ATOM 91 CD ARG A 6 3.592 -9.253 -3.910 1.00 0.00 C ATOM 92 NE ARG A 6 4.058 -9.336 -2.529 1.00 0.00 N ATOM 93 CZ ARG A 6 4.142 -10.475 -1.849 1.00 0.00 C ATOM 94 NH1 ARG A 6 3.792 -11.619 -2.420 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.576 -10.470 -0.595 1.00 0.00 N ATOM 0 H ARG A 6 4.639 -5.569 -5.381 1.00 0.00 H new ATOM 0 HA ARG A 6 6.122 -7.900 -5.976 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.177 -7.314 -6.470 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.912 -8.898 -6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.551 -7.333 -3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.823 -7.279 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.549 -9.564 -3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.162 -9.948 -4.527 1.00 0.00 H new ATOM 0 HE ARG A 6 4.334 -8.473 -2.060 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.457 -11.627 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.857 -12.492 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.845 -9.592 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.640 -11.345 -0.074 1.00 0.00 H new ATOM 109 N PHE A 7 4.761 -6.322 -8.540 1.00 0.00 N ATOM 110 CA PHE A 7 4.792 -6.203 -9.993 1.00 0.00 C ATOM 111 C PHE A 7 6.217 -5.981 -10.491 1.00 0.00 C ATOM 112 O PHE A 7 6.735 -6.758 -11.293 1.00 0.00 O ATOM 113 CB PHE A 7 3.894 -5.052 -10.451 1.00 0.00 C ATOM 114 CG PHE A 7 3.282 -5.271 -11.805 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.579 -6.433 -12.083 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.410 -4.316 -12.801 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.015 -6.637 -13.328 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.847 -4.515 -14.047 1.00 0.00 C ATOM 119 CZ PHE A 7 2.150 -5.677 -14.312 1.00 0.00 C ATOM 0 H PHE A 7 4.179 -5.627 -8.072 1.00 0.00 H new ATOM 0 HA PHE A 7 4.420 -7.136 -10.417 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.098 -4.910 -9.720 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.478 -4.132 -10.470 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.471 -7.187 -11.318 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.956 -3.406 -12.601 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.469 -7.546 -13.531 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.952 -3.762 -14.814 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.711 -5.835 -15.286 1.00 0.00 H new ATOM 129 N LYS A 8 6.845 -4.913 -10.011 1.00 0.00 N ATOM 130 CA LYS A 8 8.210 -4.587 -10.405 1.00 0.00 C ATOM 131 C LYS A 8 9.134 -5.784 -10.210 1.00 0.00 C ATOM 132 O LYS A 8 10.054 -6.005 -10.999 1.00 0.00 O ATOM 133 CB LYS A 8 8.725 -3.395 -9.595 1.00 0.00 C ATOM 134 CG LYS A 8 8.749 -3.642 -8.096 1.00 0.00 C ATOM 135 CD LYS A 8 9.344 -2.463 -7.345 1.00 0.00 C ATOM 136 CE LYS A 8 8.403 -1.267 -7.350 1.00 0.00 C ATOM 137 NZ LYS A 8 9.129 0.009 -7.601 1.00 0.00 N ATOM 0 H LYS A 8 6.430 -4.258 -9.348 1.00 0.00 H new ATOM 0 HA LYS A 8 8.203 -4.325 -11.463 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.732 -3.147 -9.930 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.098 -2.528 -9.802 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.735 -3.826 -7.741 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.329 -4.540 -7.884 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.557 -2.755 -6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.294 -2.182 -7.800 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.641 -1.408 -8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.885 -1.208 -6.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.453 0.800 -7.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.839 0.157 -6.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.602 -0.037 -8.526 1.00 0.00 H new ATOM 151 N ILE A 9 8.883 -6.555 -9.157 1.00 0.00 N ATOM 152 CA ILE A 9 9.691 -7.731 -8.861 1.00 0.00 C ATOM 153 C ILE A 9 9.430 -8.845 -9.869 1.00 0.00 C ATOM 154 O ILE A 9 10.355 -9.351 -10.506 1.00 0.00 O ATOM 155 CB ILE A 9 9.415 -8.262 -7.443 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.994 -7.309 -6.395 1.00 0.00 C ATOM 157 CG2 ILE A 9 9.997 -9.658 -7.276 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.378 -7.472 -5.023 1.00 0.00 C ATOM 0 H ILE A 9 8.126 -6.386 -8.495 1.00 0.00 H new ATOM 0 HA ILE A 9 10.734 -7.421 -8.927 1.00 0.00 H new ATOM 0 HB ILE A 9 8.336 -8.320 -7.298 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.069 -7.471 -6.323 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.848 -6.282 -6.730 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.793 -10.019 -6.268 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.541 -10.331 -8.002 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.074 -9.625 -7.439 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.837 -6.765 -4.332 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.306 -7.281 -5.080 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.546 -8.488 -4.667 1.00 0.00 H new ATOM 170 N LEU A 10 8.164 -9.222 -10.011 1.00 0.00 N ATOM 171 CA LEU A 10 7.779 -10.276 -10.943 1.00 0.00 C ATOM 172 C LEU A 10 8.347 -10.007 -12.333 1.00 0.00 C ATOM 173 O LEU A 10 8.950 -10.885 -12.950 1.00 0.00 O ATOM 174 CB LEU A 10 6.255 -10.388 -11.015 1.00 0.00 C ATOM 175 CG LEU A 10 5.614 -11.422 -10.089 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.588 -10.912 -8.657 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.208 -11.763 -10.562 1.00 0.00 C ATOM 0 H LEU A 10 7.387 -8.813 -9.492 1.00 0.00 H new ATOM 0 HA LEU A 10 8.190 -11.218 -10.579 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.828 -9.411 -10.787 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.976 -10.627 -12.041 1.00 0.00 H new ATOM 0 HG LEU A 10 6.216 -12.331 -10.118 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.128 -11.661 -8.012 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.607 -10.720 -8.321 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.010 -9.989 -8.610 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.767 -12.500 -9.891 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.596 -10.861 -10.563 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.253 -12.172 -11.571 1.00 0.00 H new ATOM 189 N VAL A 11 8.151 -8.785 -12.821 1.00 0.00 N ATOM 190 CA VAL A 11 8.646 -8.399 -14.136 1.00 0.00 C ATOM 191 C VAL A 11 10.168 -8.306 -14.145 1.00 0.00 C ATOM 192 O VAL A 11 10.797 -8.360 -15.201 1.00 0.00 O ATOM 193 CB VAL A 11 8.058 -7.047 -14.583 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.538 -7.089 -14.547 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.589 -5.921 -13.710 1.00 0.00 C ATOM 0 H VAL A 11 7.653 -8.046 -12.324 1.00 0.00 H new ATOM 0 HA VAL A 11 8.328 -9.174 -14.833 1.00 0.00 H new ATOM 0 HB VAL A 11 8.369 -6.857 -15.610 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.140 -6.126 -14.866 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.180 -7.870 -15.218 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.204 -7.302 -13.532 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.163 -4.973 -14.040 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.310 -6.103 -12.672 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.675 -5.879 -13.791 1.00 0.00 H new