USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 : N 2 LYS NZ :NH3+ 159:sc= -0.205 (180deg=-1.06) USER MOD Single : N 6 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.94) USER MOD Single : N 9 LYS NZ :NH3+ 156:sc= -0.0629 (180deg=-0.484) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 6.071 1.594 -3.410 1.00 0.00 N ATOM 24 CA LYS N 2 6.613 2.272 -2.238 1.00 0.00 C ATOM 25 C LYS N 2 7.142 1.257 -1.229 1.00 0.00 C ATOM 26 O LYS N 2 8.060 1.549 -0.462 1.00 0.00 O ATOM 27 CB LYS N 2 5.530 3.131 -1.582 1.00 0.00 C ATOM 28 CG LYS N 2 5.009 4.157 -2.592 1.00 0.00 C ATOM 29 CD LYS N 2 3.664 4.713 -2.117 1.00 0.00 C ATOM 30 CE LYS N 2 3.856 5.481 -0.806 1.00 0.00 C ATOM 31 NZ LYS N 2 4.996 6.431 -0.948 1.00 0.00 N ATOM 0 HA LYS N 2 7.436 2.911 -2.560 1.00 0.00 H new ATOM 0 HB2 LYS N 2 4.712 2.500 -1.234 1.00 0.00 H new ATOM 0 HB3 LYS N 2 5.935 3.640 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS N 2 5.729 4.968 -2.705 1.00 0.00 H new ATOM 0 HG3 LYS N 2 4.896 3.692 -3.571 1.00 0.00 H new ATOM 0 HD2 LYS N 2 3.243 5.371 -2.877 1.00 0.00 H new ATOM 0 HD3 LYS N 2 2.954 3.899 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS N 2 2.945 6.024 -0.554 1.00 0.00 H new ATOM 0 HE3 LYS N 2 4.048 4.785 0.011 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 4.914 7.181 -0.232 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 5.892 5.921 -0.814 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 4.978 6.855 -1.897 1.00 0.00 H new ATOM 45 N ARG N 3 6.552 0.066 -1.231 1.00 0.00 N ATOM 46 CA ARG N 3 6.966 -0.985 -0.307 1.00 0.00 C ATOM 47 C ARG N 3 8.361 -1.500 -0.654 1.00 0.00 C ATOM 48 O ARG N 3 9.220 -1.622 0.219 1.00 0.00 O ATOM 49 CB ARG N 3 5.961 -2.144 -0.351 1.00 0.00 C ATOM 50 CG ARG N 3 5.972 -2.899 0.988 1.00 0.00 C ATOM 51 CD ARG N 3 4.889 -2.335 1.918 1.00 0.00 C ATOM 52 NE ARG N 3 4.668 -0.919 1.647 1.00 0.00 N ATOM 53 CZ ARG N 3 3.582 -0.296 2.093 1.00 0.00 C ATOM 54 NH1 ARG N 3 2.693 -0.952 2.787 1.00 0.00 N ATOM 55 NH2 ARG N 3 3.405 0.971 1.835 1.00 0.00 N ATOM 0 H ARG N 3 5.791 -0.195 -1.858 1.00 0.00 H new ATOM 0 HA ARG N 3 6.994 -0.564 0.698 1.00 0.00 H new ATOM 0 HB2 ARG N 3 4.961 -1.762 -0.554 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.213 -2.825 -1.164 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.799 -3.962 0.817 1.00 0.00 H new ATOM 0 HG3 ARG N 3 6.951 -2.807 1.459 1.00 0.00 H new ATOM 0 HD2 ARG N 3 3.959 -2.887 1.780 1.00 0.00 H new ATOM 0 HD3 ARG N 3 5.188 -2.470 2.957 1.00 0.00 H new ATOM 0 HE ARG N 3 5.358 -0.398 1.106 1.00 0.00 H new ATOM 0 HH11 ARG N 3 2.832 -1.943 2.987 1.00 0.00 H new ATOM 0 HH12 ARG N 3 1.859 -0.474 3.130 1.00 0.00 H new ATOM 0 HH21 ARG N 3 4.100 1.483 1.291 1.00 0.00 H new ATOM 0 HH22 ARG N 3 2.572 1.450 2.177 1.00 0.00 H new ATOM 69 N ILE N 4 8.581 -1.802 -1.930 1.00 0.00 N ATOM 70 CA ILE N 4 9.879 -2.304 -2.367 1.00 0.00 C ATOM 71 C ILE N 4 10.928 -1.199 -2.283 1.00 0.00 C ATOM 72 O ILE N 4 12.103 -1.463 -2.023 1.00 0.00 O ATOM 73 CB ILE N 4 9.776 -2.840 -3.802 1.00 0.00 C ATOM 74 CG1 ILE N 4 11.186 -3.054 -4.397 1.00 0.00 C ATOM 75 CG2 ILE N 4 8.976 -1.855 -4.657 1.00 0.00 C ATOM 76 CD1 ILE N 4 11.608 -1.849 -5.250 1.00 0.00 C ATOM 0 H ILE N 4 7.887 -1.709 -2.671 1.00 0.00 H new ATOM 0 HA ILE N 4 10.184 -3.118 -1.710 1.00 0.00 H new ATOM 0 HB ILE N 4 9.262 -3.801 -3.792 1.00 0.00 H new ATOM 0 HG12 ILE N 4 11.906 -3.205 -3.592 1.00 0.00 H new ATOM 0 HG13 ILE N 4 11.195 -3.957 -5.007 1.00 0.00 H new ATOM 0 HG21 ILE N 4 8.902 -2.234 -5.676 1.00 0.00 H new ATOM 0 HG22 ILE N 4 7.976 -1.740 -4.239 1.00 0.00 H new ATOM 0 HG23 ILE N 4 9.479 -0.888 -4.665 1.00 0.00 H new ATOM 0 HD11 ILE N 4 12.604 -2.023 -5.658 1.00 0.00 H new ATOM 0 HD12 ILE N 4 10.899 -1.716 -6.067 1.00 0.00 H new ATOM 0 HD13 ILE N 4 11.621 -0.952 -4.631 1.00 0.00 H new ATOM 88 N VAL N 5 10.495 0.038 -2.498 1.00 0.00 N ATOM 89 CA VAL N 5 11.405 1.177 -2.438 1.00 0.00 C ATOM 90 C VAL N 5 11.835 1.436 -0.998 1.00 0.00 C ATOM 91 O VAL N 5 12.922 1.957 -0.749 1.00 0.00 O ATOM 92 CB VAL N 5 10.719 2.422 -3.007 1.00 0.00 C ATOM 93 CG1 VAL N 5 11.585 3.657 -2.737 1.00 0.00 C ATOM 94 CG2 VAL N 5 10.525 2.255 -4.520 1.00 0.00 C ATOM 0 H VAL N 5 9.527 0.277 -2.714 1.00 0.00 H new ATOM 0 HA VAL N 5 12.289 0.950 -3.033 1.00 0.00 H new ATOM 0 HB VAL N 5 9.748 2.549 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL N 5 11.094 4.541 -3.143 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.720 3.778 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL N 5 12.557 3.531 -3.213 1.00 0.00 H new ATOM 0 HG21 VAL N 5 10.037 3.142 -4.924 1.00 0.00 H new ATOM 0 HG22 VAL N 5 11.495 2.125 -4.999 1.00 0.00 H new ATOM 0 HG23 VAL N 5 9.905 1.380 -4.713 1.00 0.00 H new ATOM 104 N GLN N 6 10.976 1.069 -0.053 1.00 0.00 N ATOM 105 CA GLN N 6 11.281 1.266 1.359 1.00 0.00 C ATOM 106 C GLN N 6 12.355 0.282 1.811 1.00 0.00 C ATOM 107 O GLN N 6 13.304 0.653 2.502 1.00 0.00 O ATOM 108 CB GLN N 6 10.014 1.067 2.197 1.00 0.00 C ATOM 109 CG GLN N 6 10.116 1.881 3.490 1.00 0.00 C ATOM 110 CD GLN N 6 9.883 3.359 3.194 1.00 0.00 C ATOM 111 OE1 GLN N 6 8.982 3.706 2.430 1.00 0.00 O ATOM 112 NE2 GLN N 6 10.645 4.256 3.758 1.00 0.00 N ATOM 0 H GLN N 6 10.070 0.637 -0.237 1.00 0.00 H new ATOM 0 HA GLN N 6 11.651 2.282 1.499 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.138 1.378 1.628 1.00 0.00 H new ATOM 0 HB3 GLN N 6 9.883 0.010 2.431 1.00 0.00 H new ATOM 0 HG2 GLN N 6 9.381 1.526 4.212 1.00 0.00 H new ATOM 0 HG3 GLN N 6 11.099 1.742 3.941 1.00 0.00 H new ATOM 0 HE21 GLN N 6 11.391 3.967 4.391 1.00 0.00 H new ATOM 0 HE22 GLN N 6 10.495 5.246 3.566 1.00 0.00 H new ATOM 121 N ARG N 7 12.194 -0.976 1.414 1.00 0.00 N ATOM 122 CA ARG N 7 13.151 -2.014 1.780 1.00 0.00 C ATOM 123 C ARG N 7 14.538 -1.683 1.238 1.00 0.00 C ATOM 124 O ARG N 7 15.551 -2.048 1.836 1.00 0.00 O ATOM 125 CB ARG N 7 12.696 -3.364 1.221 1.00 0.00 C ATOM 126 CG ARG N 7 11.404 -3.803 1.922 1.00 0.00 C ATOM 127 CD ARG N 7 11.074 -5.261 1.557 1.00 0.00 C ATOM 128 NE ARG N 7 10.992 -6.105 2.755 1.00 0.00 N ATOM 129 CZ ARG N 7 11.906 -6.064 3.724 1.00 0.00 C ATOM 130 NH1 ARG N 7 12.948 -5.289 3.617 1.00 0.00 N ATOM 131 NH2 ARG N 7 11.764 -6.817 4.781 1.00 0.00 N ATOM 0 H ARG N 7 11.414 -1.300 0.842 1.00 0.00 H new ATOM 0 HA ARG N 7 13.201 -2.066 2.868 1.00 0.00 H new ATOM 0 HB2 ARG N 7 12.530 -3.287 0.146 1.00 0.00 H new ATOM 0 HB3 ARG N 7 13.475 -4.112 1.370 1.00 0.00 H new ATOM 0 HG2 ARG N 7 11.516 -3.707 3.002 1.00 0.00 H new ATOM 0 HG3 ARG N 7 10.582 -3.151 1.628 1.00 0.00 H new ATOM 0 HD2 ARG N 7 10.127 -5.298 1.018 1.00 0.00 H new ATOM 0 HD3 ARG N 7 11.838 -5.652 0.886 1.00 0.00 H new ATOM 0 HE ARG N 7 10.205 -6.747 2.850 1.00 0.00 H new ATOM 0 HH11 ARG N 7 13.068 -4.708 2.787 1.00 0.00 H new ATOM 0 HH12 ARG N 7 13.643 -5.263 4.363 1.00 0.00 H new ATOM 0 HH21 ARG N 7 10.956 -7.434 4.863 1.00 0.00 H new ATOM 0 HH22 ARG N 7 12.461 -6.789 5.525 1.00 0.00 H new ATOM 145 N ILE N 8 14.578 -0.996 0.101 1.00 0.00 N ATOM 146 CA ILE N 8 15.849 -0.629 -0.513 1.00 0.00 C ATOM 147 C ILE N 8 16.668 0.237 0.437 1.00 0.00 C ATOM 148 O ILE N 8 17.889 0.148 0.464 1.00 0.00 O ATOM 149 CB ILE N 8 15.592 0.107 -1.844 1.00 0.00 C ATOM 150 CG1 ILE N 8 16.550 -0.418 -2.923 1.00 0.00 C ATOM 151 CG2 ILE N 8 15.803 1.618 -1.681 1.00 0.00 C ATOM 152 CD1 ILE N 8 16.199 -1.867 -3.285 1.00 0.00 C ATOM 0 H ILE N 8 13.752 -0.684 -0.410 1.00 0.00 H new ATOM 0 HA ILE N 8 16.420 -1.534 -0.720 1.00 0.00 H new ATOM 0 HB ILE N 8 14.559 -0.077 -2.140 1.00 0.00 H new ATOM 0 HG12 ILE N 8 16.489 0.211 -3.811 1.00 0.00 H new ATOM 0 HG13 ILE N 8 17.578 -0.364 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE N 8 15.616 2.116 -2.632 1.00 0.00 H new ATOM 0 HG22 ILE N 8 15.114 2.002 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE N 8 16.829 1.810 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE N 8 16.886 -2.227 -4.051 1.00 0.00 H new ATOM 0 HD12 ILE N 8 16.284 -2.494 -2.398 1.00 0.00 H new ATOM 0 HD13 ILE N 8 15.178 -1.910 -3.664 1.00 0.00 H new ATOM 164 N LYS N 9 15.991 1.068 1.215 1.00 0.00 N ATOM 165 CA LYS N 9 16.680 1.931 2.164 1.00 0.00 C ATOM 166 C LYS N 9 17.179 1.108 3.346 1.00 0.00 C ATOM 167 O LYS N 9 18.331 1.229 3.762 1.00 0.00 O ATOM 168 CB LYS N 9 15.730 3.030 2.649 1.00 0.00 C ATOM 169 CG LYS N 9 15.846 4.254 1.734 1.00 0.00 C ATOM 170 CD LYS N 9 14.729 5.248 2.060 1.00 0.00 C ATOM 171 CE LYS N 9 14.643 6.299 0.951 1.00 0.00 C ATOM 172 NZ LYS N 9 14.098 5.672 -0.286 1.00 0.00 N ATOM 0 H LYS N 9 14.975 1.163 1.209 1.00 0.00 H new ATOM 0 HA LYS N 9 17.535 2.394 1.672 1.00 0.00 H new ATOM 0 HB2 LYS N 9 14.704 2.662 2.652 1.00 0.00 H new ATOM 0 HB3 LYS N 9 15.972 3.307 3.675 1.00 0.00 H new ATOM 0 HG2 LYS N 9 16.818 4.728 1.866 1.00 0.00 H new ATOM 0 HG3 LYS N 9 15.780 3.947 0.690 1.00 0.00 H new ATOM 0 HD2 LYS N 9 13.778 4.724 2.154 1.00 0.00 H new ATOM 0 HD3 LYS N 9 14.924 5.730 3.018 1.00 0.00 H new ATOM 0 HE2 LYS N 9 14.004 7.124 1.266 1.00 0.00 H new ATOM 0 HE3 LYS N 9 15.630 6.718 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 13.663 6.404 -0.884 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 14.869 5.210 -0.810 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 13.381 4.964 -0.029 1.00 0.00 H new ATOM 186 N ASP N 10 16.303 0.263 3.871 1.00 0.00 N ATOM 187 CA ASP N 10 16.657 -0.592 4.995 1.00 0.00 C ATOM 188 C ASP N 10 17.846 -1.472 4.629 1.00 0.00 C ATOM 189 O ASP N 10 18.594 -1.923 5.494 1.00 0.00 O ATOM 190 CB ASP N 10 15.465 -1.470 5.385 1.00 0.00 C ATOM 191 CG ASP N 10 15.869 -2.434 6.495 1.00 0.00 C ATOM 192 OD1 ASP N 10 16.861 -2.168 7.153 1.00 0.00 O ATOM 193 OD2 ASP N 10 15.179 -3.425 6.672 1.00 0.00 O ATOM 0 H ASP N 10 15.345 0.151 3.538 1.00 0.00 H new ATOM 0 HA ASP N 10 16.927 0.038 5.842 1.00 0.00 H new ATOM 0 HB2 ASP N 10 14.636 -0.845 5.718 1.00 0.00 H new ATOM 0 HB3 ASP N 10 15.114 -2.028 4.517 1.00 0.00 H new ATOM 198 N PHE N 11 18.006 -1.724 3.337 1.00 0.00 N ATOM 199 CA PHE N 11 19.101 -2.557 2.866 1.00 0.00 C ATOM 200 C PHE N 11 20.453 -1.922 3.214 1.00 0.00 C ATOM 201 O PHE N 11 21.316 -2.580 3.796 1.00 0.00 O ATOM 202 CB PHE N 11 18.956 -2.766 1.352 1.00 0.00 C ATOM 203 CG PHE N 11 20.281 -3.128 0.720 1.00 0.00 C ATOM 204 CD1 PHE N 11 21.177 -3.973 1.385 1.00 0.00 C ATOM 205 CD2 PHE N 11 20.605 -2.621 -0.544 1.00 0.00 C ATOM 206 CE1 PHE N 11 22.396 -4.308 0.787 1.00 0.00 C ATOM 207 CE2 PHE N 11 21.823 -2.956 -1.142 1.00 0.00 C ATOM 208 CZ PHE N 11 22.720 -3.799 -0.477 1.00 0.00 C ATOM 0 H PHE N 11 17.396 -1.366 2.602 1.00 0.00 H new ATOM 0 HA PHE N 11 19.062 -3.527 3.362 1.00 0.00 H new ATOM 0 HB2 PHE N 11 18.230 -3.556 1.159 1.00 0.00 H new ATOM 0 HB3 PHE N 11 18.567 -1.857 0.892 1.00 0.00 H new ATOM 0 HD1 PHE N 11 20.927 -4.366 2.359 1.00 0.00 H new ATOM 0 HD2 PHE N 11 19.913 -1.970 -1.058 1.00 0.00 H new ATOM 0 HE1 PHE N 11 23.088 -4.959 1.300 1.00 0.00 H new ATOM 0 HE2 PHE N 11 22.072 -2.564 -2.117 1.00 0.00 H new ATOM 0 HZ PHE N 11 23.662 -4.057 -0.938 1.00 0.00 H new ATOM 218 N LEU N 12 20.643 -0.651 2.858 1.00 0.00 N ATOM 219 CA LEU N 12 21.901 0.024 3.146 1.00 0.00 C ATOM 220 C LEU N 12 22.041 0.365 4.627 1.00 0.00 C ATOM 221 O LEU N 12 23.112 0.192 5.209 1.00 0.00 O ATOM 222 CB LEU N 12 22.000 1.312 2.333 1.00 0.00 C ATOM 223 CG LEU N 12 21.796 1.033 0.838 1.00 0.00 C ATOM 224 CD1 LEU N 12 22.678 -0.137 0.392 1.00 0.00 C ATOM 225 CD2 LEU N 12 20.327 0.706 0.559 1.00 0.00 C ATOM 0 H LEU N 12 19.950 -0.078 2.376 1.00 0.00 H new ATOM 0 HA LEU N 12 22.704 -0.661 2.874 1.00 0.00 H new ATOM 0 HB2 LEU N 12 21.251 2.024 2.680 1.00 0.00 H new ATOM 0 HB3 LEU N 12 22.975 1.773 2.491 1.00 0.00 H new ATOM 0 HG LEU N 12 22.077 1.924 0.277 1.00 0.00 H new ATOM 0 HD11 LEU N 12 22.524 -0.325 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU N 12 23.725 0.109 0.569 1.00 0.00 H new ATOM 0 HD13 LEU N 12 22.414 -1.029 0.960 1.00 0.00 H new ATOM 0 HD21 LEU N 12 20.194 0.510 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU N 12 20.036 -0.176 1.130 1.00 0.00 H new ATOM 0 HD23 LEU N 12 19.704 1.551 0.853 1.00 0.00 H new ATOM 237 N ARG N 13 20.966 0.857 5.231 1.00 0.00 N ATOM 238 CA ARG N 13 20.994 1.227 6.643 1.00 0.00 C ATOM 239 C ARG N 13 20.019 0.358 7.411 1.00 0.00 C ATOM 240 O ARG N 13 20.130 0.210 8.628 1.00 0.00 O ATOM 241 CB ARG N 13 20.613 2.706 6.801 1.00 0.00 C ATOM 242 CG ARG N 13 21.436 3.342 7.926 1.00 0.00 C ATOM 243 CD ARG N 13 21.125 4.838 8.003 1.00 0.00 C ATOM 244 NE ARG N 13 21.771 5.545 6.904 1.00 0.00 N ATOM 245 CZ ARG N 13 21.407 6.779 6.573 1.00 0.00 C ATOM 246 NH1 ARG N 13 20.456 7.379 7.235 1.00 0.00 N ATOM 247 NH2 ARG N 13 22.001 7.392 5.585 1.00 0.00 N ATOM 0 H ARG N 13 20.069 1.009 4.770 1.00 0.00 H new ATOM 0 HA ARG N 13 21.999 1.077 7.037 1.00 0.00 H new ATOM 0 HB2 ARG N 13 20.789 3.237 5.866 1.00 0.00 H new ATOM 0 HB3 ARG N 13 19.549 2.794 7.023 1.00 0.00 H new ATOM 0 HG2 ARG N 13 21.204 2.862 8.877 1.00 0.00 H new ATOM 0 HG3 ARG N 13 22.500 3.190 7.743 1.00 0.00 H new ATOM 0 HD2 ARG N 13 20.047 4.995 7.962 1.00 0.00 H new ATOM 0 HD3 ARG N 13 21.470 5.240 8.956 1.00 0.00 H new ATOM 0 HE ARG N 13 22.515 5.084 6.380 1.00 0.00 H new ATOM 0 HH11 ARG N 13 19.992 6.901 8.007 1.00 0.00 H new ATOM 0 HH12 ARG N 13 20.177 8.326 6.981 1.00 0.00 H new ATOM 0 HH21 ARG N 13 22.745 6.923 5.067 1.00 0.00 H new ATOM 0 HH22 ARG N 13 21.722 8.339 5.331 1.00 0.00 H new