USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 LYS N :NH3+ 165:sc= -0.0612 (180deg=-0.313) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= -0.0843 (180deg=-0.442) USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= -0.108 (180deg=-0.484) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.582 3.281 -0.400 1.00 0.00 N ATOM 2 CA LYS A 1 4.332 2.563 -0.180 1.00 0.00 C ATOM 3 C LYS A 1 3.464 2.586 -1.434 1.00 0.00 C ATOM 4 O LYS A 1 2.577 3.428 -1.571 1.00 0.00 O ATOM 5 CB LYS A 1 3.567 3.178 0.994 1.00 0.00 C ATOM 6 CG LYS A 1 3.503 4.694 0.951 1.00 0.00 C ATOM 7 CD LYS A 1 4.597 5.323 1.798 1.00 0.00 C ATOM 8 CE LYS A 1 4.102 6.572 2.511 1.00 0.00 C ATOM 9 NZ LYS A 1 4.963 7.753 2.223 1.00 0.00 N ATOM 0 H1 LYS A 1 6.037 3.474 0.515 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.216 2.702 -0.987 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.385 4.180 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 1 4.573 1.526 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.552 2.780 1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.040 2.869 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.599 5.034 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.529 5.028 1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.951 4.600 2.533 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.448 5.577 1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.078 6.785 2.202 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.080 6.392 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.593 8.584 2.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.934 7.560 2.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.964 7.941 1.200 1.00 0.00 H new ATOM 23 N PHE A 2 3.725 1.655 -2.345 1.00 0.00 N ATOM 24 CA PHE A 2 2.967 1.568 -3.588 1.00 0.00 C ATOM 25 C PHE A 2 3.131 2.839 -4.415 1.00 0.00 C ATOM 26 O PHE A 2 3.855 3.757 -4.028 1.00 0.00 O ATOM 27 CB PHE A 2 1.485 1.328 -3.290 1.00 0.00 C ATOM 28 CG PHE A 2 1.005 -0.036 -3.697 1.00 0.00 C ATOM 29 CD1 PHE A 2 -0.118 -0.180 -4.496 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.677 -1.174 -3.280 1.00 0.00 C ATOM 31 CE1 PHE A 2 -0.562 -1.434 -4.872 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.238 -2.430 -3.654 1.00 0.00 C ATOM 33 CZ PHE A 2 0.116 -2.560 -4.450 1.00 0.00 C ATOM 0 H PHE A 2 4.456 0.950 -2.246 1.00 0.00 H new ATOM 0 HA PHE A 2 3.356 0.728 -4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.311 1.462 -2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.892 2.082 -3.807 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.652 0.697 -4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.553 -1.078 -2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.438 -1.533 -5.495 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.772 -3.309 -3.324 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.230 -3.541 -4.741 1.00 0.00 H new ATOM 43 N LYS A 3 2.454 2.886 -5.558 1.00 0.00 N ATOM 44 CA LYS A 3 2.523 4.043 -6.442 1.00 0.00 C ATOM 45 C LYS A 3 3.973 4.422 -6.730 1.00 0.00 C ATOM 46 O LYS A 3 4.314 5.603 -6.801 1.00 0.00 O ATOM 47 CB LYS A 3 1.789 5.232 -5.818 1.00 0.00 C ATOM 48 CG LYS A 3 0.361 4.917 -5.408 1.00 0.00 C ATOM 49 CD LYS A 3 0.066 5.398 -3.997 1.00 0.00 C ATOM 50 CE LYS A 3 -0.881 4.454 -3.273 1.00 0.00 C ATOM 51 NZ LYS A 3 -2.308 4.784 -3.543 1.00 0.00 N ATOM 0 H LYS A 3 1.851 2.135 -5.894 1.00 0.00 H new ATOM 0 HA LYS A 3 2.041 3.779 -7.383 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.343 5.572 -4.943 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.780 6.057 -6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.331 5.388 -6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.193 3.842 -5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.998 5.480 -3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.372 6.395 -4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.680 3.429 -3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.694 4.504 -2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.921 4.118 -3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.507 5.753 -3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.494 4.712 -4.564 1.00 0.00 H new ATOM 65 N LYS A 4 4.821 3.413 -6.898 1.00 0.00 N ATOM 66 CA LYS A 4 6.233 3.639 -7.181 1.00 0.00 C ATOM 67 C LYS A 4 6.407 4.489 -8.436 1.00 0.00 C ATOM 68 O LYS A 4 5.429 4.871 -9.080 1.00 0.00 O ATOM 69 CB LYS A 4 6.960 2.304 -7.352 1.00 0.00 C ATOM 70 CG LYS A 4 7.045 1.489 -6.073 1.00 0.00 C ATOM 71 CD LYS A 4 8.274 1.856 -5.259 1.00 0.00 C ATOM 72 CE LYS A 4 9.354 0.791 -5.369 1.00 0.00 C ATOM 73 NZ LYS A 4 8.918 -0.505 -4.780 1.00 0.00 N ATOM 0 H LYS A 4 4.554 2.430 -6.843 1.00 0.00 H new ATOM 0 HA LYS A 4 6.666 4.176 -6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.448 1.716 -8.114 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.968 2.494 -7.720 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.149 1.654 -5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.074 0.427 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.668 2.812 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.994 1.985 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.614 0.644 -6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.256 1.135 -4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.751 -1.036 -4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.286 -0.325 -3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.412 -1.061 -5.499 1.00 0.00 H new ATOM 87 N VAL A 5 7.657 4.781 -8.780 1.00 0.00 N ATOM 88 CA VAL A 5 7.959 5.583 -9.959 1.00 0.00 C ATOM 89 C VAL A 5 7.707 4.795 -11.239 1.00 0.00 C ATOM 90 O VAL A 5 8.113 3.638 -11.358 1.00 0.00 O ATOM 91 CB VAL A 5 9.420 6.070 -9.948 1.00 0.00 C ATOM 92 CG1 VAL A 5 9.718 6.894 -11.192 1.00 0.00 C ATOM 93 CG2 VAL A 5 9.705 6.872 -8.687 1.00 0.00 C ATOM 0 H VAL A 5 8.478 4.474 -8.258 1.00 0.00 H new ATOM 0 HA VAL A 5 7.296 6.448 -9.932 1.00 0.00 H new ATOM 0 HB VAL A 5 10.075 5.199 -9.953 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.755 7.229 -11.167 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.556 6.283 -12.080 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.057 7.760 -11.222 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.742 7.208 -8.696 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.043 7.737 -8.649 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.534 6.246 -7.811 1.00 0.00 H new ATOM 103 N ILE A 6 7.035 5.428 -12.195 1.00 0.00 N ATOM 104 CA ILE A 6 6.731 4.785 -13.468 1.00 0.00 C ATOM 105 C ILE A 6 7.879 4.953 -14.457 1.00 0.00 C ATOM 106 O ILE A 6 8.002 4.190 -15.415 1.00 0.00 O ATOM 107 CB ILE A 6 5.443 5.355 -14.092 1.00 0.00 C ATOM 108 CG1 ILE A 6 4.256 5.139 -13.152 1.00 0.00 C ATOM 109 CG2 ILE A 6 5.180 4.710 -15.445 1.00 0.00 C ATOM 110 CD1 ILE A 6 3.919 3.681 -12.930 1.00 0.00 C ATOM 0 H ILE A 6 6.691 6.385 -12.112 1.00 0.00 H new ATOM 0 HA ILE A 6 6.587 3.725 -13.260 1.00 0.00 H new ATOM 0 HB ILE A 6 5.572 6.427 -14.242 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.475 5.603 -12.191 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.382 5.647 -13.560 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.267 5.123 -15.873 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.017 4.911 -16.113 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.067 3.633 -15.319 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.068 3.603 -12.253 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.668 3.216 -13.884 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.778 3.172 -12.493 1.00 0.00 H new ATOM 122 N TRP A 7 8.718 5.953 -14.216 1.00 0.00 N ATOM 123 CA TRP A 7 9.859 6.220 -15.085 1.00 0.00 C ATOM 124 C TRP A 7 10.672 4.951 -15.321 1.00 0.00 C ATOM 125 O TRP A 7 11.214 4.742 -16.406 1.00 0.00 O ATOM 126 CB TRP A 7 10.749 7.304 -14.475 1.00 0.00 C ATOM 127 CG TRP A 7 11.948 7.630 -15.313 1.00 0.00 C ATOM 128 CD1 TRP A 7 13.249 7.670 -14.902 1.00 0.00 C ATOM 129 CD2 TRP A 7 11.954 7.964 -16.705 1.00 0.00 C ATOM 130 NE1 TRP A 7 14.065 8.009 -15.955 1.00 0.00 N ATOM 131 CE2 TRP A 7 13.295 8.193 -17.073 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.959 8.089 -17.678 1.00 0.00 C ATOM 133 CZ2 TRP A 7 13.662 8.542 -18.370 1.00 0.00 C ATOM 134 CZ3 TRP A 7 11.325 8.435 -18.965 1.00 0.00 C ATOM 135 CH2 TRP A 7 12.667 8.657 -19.302 1.00 0.00 C ATOM 0 H TRP A 7 8.630 6.593 -13.426 1.00 0.00 H new ATOM 0 HA TRP A 7 9.479 6.570 -16.045 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.159 8.209 -14.330 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.081 6.979 -13.489 1.00 0.00 H new ATOM 0 HD1 TRP A 7 13.588 7.465 -13.897 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.079 8.108 -15.911 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.922 7.918 -17.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 14.695 8.716 -18.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.564 8.536 -19.724 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.921 8.924 -20.317 1.00 0.00 H new ATOM 146 N LYS A 8 10.752 4.106 -14.298 1.00 0.00 N ATOM 147 CA LYS A 8 11.497 2.857 -14.394 1.00 0.00 C ATOM 148 C LYS A 8 11.066 2.060 -15.622 1.00 0.00 C ATOM 149 O LYS A 8 11.900 1.497 -16.332 1.00 0.00 O ATOM 150 CB LYS A 8 11.291 2.018 -13.131 1.00 0.00 C ATOM 151 CG LYS A 8 11.655 2.749 -11.850 1.00 0.00 C ATOM 152 CD LYS A 8 10.706 2.395 -10.717 1.00 0.00 C ATOM 153 CE LYS A 8 11.277 1.294 -9.836 1.00 0.00 C ATOM 154 NZ LYS A 8 12.488 1.747 -9.098 1.00 0.00 N ATOM 0 H LYS A 8 10.310 4.264 -13.393 1.00 0.00 H new ATOM 0 HA LYS A 8 12.555 3.100 -14.493 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.248 1.706 -13.078 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.891 1.111 -13.205 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.676 2.496 -11.563 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.630 3.825 -12.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.511 3.281 -10.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.749 2.074 -11.129 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.518 0.968 -9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.529 0.430 -10.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.592 1.190 -8.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.329 1.614 -9.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.391 2.754 -8.856 1.00 0.00 H new ATOM 168 N SER A 9 9.760 2.017 -15.866 1.00 0.00 N ATOM 169 CA SER A 9 9.219 1.287 -17.006 1.00 0.00 C ATOM 170 C SER A 9 9.382 2.091 -18.293 1.00 0.00 C ATOM 171 O SER A 9 9.635 1.532 -19.360 1.00 0.00 O ATOM 172 CB SER A 9 7.742 0.963 -16.777 1.00 0.00 C ATOM 173 OG SER A 9 7.113 0.571 -17.985 1.00 0.00 O ATOM 0 H SER A 9 9.057 2.479 -15.289 1.00 0.00 H new ATOM 0 HA SER A 9 9.776 0.356 -17.107 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.651 0.165 -16.040 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.235 1.835 -16.365 1.00 0.00 H new ATOM 0 HG SER A 9 6.170 0.368 -17.812 1.00 0.00 H new ATOM 179 N PHE A 10 9.235 3.407 -18.183 1.00 0.00 N ATOM 180 CA PHE A 10 9.364 4.289 -19.337 1.00 0.00 C ATOM 181 C PHE A 10 10.766 4.204 -19.933 1.00 0.00 C ATOM 182 O PHE A 10 10.932 4.132 -21.151 1.00 0.00 O ATOM 183 CB PHE A 10 9.055 5.734 -18.938 1.00 0.00 C ATOM 184 CG PHE A 10 7.607 6.102 -19.095 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.610 5.255 -18.640 1.00 0.00 C ATOM 186 CD2 PHE A 10 7.244 7.296 -19.697 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.277 5.591 -18.782 1.00 0.00 C ATOM 188 CE2 PHE A 10 5.913 7.637 -19.842 1.00 0.00 C ATOM 189 CZ PHE A 10 4.928 6.783 -19.385 1.00 0.00 C ATOM 0 H PHE A 10 9.027 3.886 -17.307 1.00 0.00 H new ATOM 0 HA PHE A 10 8.647 3.966 -20.092 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.350 5.887 -17.900 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.661 6.408 -19.544 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.877 4.321 -18.169 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.010 7.967 -20.057 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.509 4.922 -18.422 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.643 8.571 -20.312 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.887 7.047 -19.499 1.00 0.00 H new ATOM 199 N LEU A 11 11.773 4.212 -19.066 1.00 0.00 N ATOM 200 CA LEU A 11 13.162 4.136 -19.505 1.00 0.00 C ATOM 201 C LEU A 11 13.375 2.944 -20.432 1.00 0.00 C ATOM 202 O LEU A 11 13.694 3.109 -21.609 1.00 0.00 O ATOM 203 CB LEU A 11 14.094 4.030 -18.297 1.00 0.00 C ATOM 204 CG LEU A 11 15.206 5.076 -18.214 1.00 0.00 C ATOM 205 CD1 LEU A 11 16.123 4.788 -17.035 1.00 0.00 C ATOM 206 CD2 LEU A 11 16.000 5.115 -19.512 1.00 0.00 C ATOM 0 H LEU A 11 11.653 4.270 -18.055 1.00 0.00 H new ATOM 0 HA LEU A 11 13.394 5.047 -20.056 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.491 4.097 -17.391 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.552 3.041 -18.303 1.00 0.00 H new ATOM 0 HG LEU A 11 14.748 6.053 -18.062 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.908 5.543 -16.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.546 4.812 -16.111 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.573 3.803 -17.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.787 5.865 -19.435 1.00 0.00 H new ATOM 0 HD22 LEU A 11 16.447 4.138 -19.695 1.00 0.00 H new ATOM 0 HD23 LEU A 11 15.335 5.370 -20.337 1.00 0.00 H new TER 218 LEU A 11