USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 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+ -167:sc= -3.02! (180deg=-3.46) USER MOD Single : N 6 GLN :FLIP amide:sc= -1.49 F(o=-5.2!,f=-1.5) USER MOD Single : N 9 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.146) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 6.493 2.861 4.113 1.00 0.00 N ATOM 24 CA LYS N 2 7.693 2.273 4.694 1.00 0.00 C ATOM 25 C LYS N 2 8.230 1.162 3.798 1.00 0.00 C ATOM 26 O LYS N 2 9.425 1.106 3.510 1.00 0.00 O ATOM 27 CB LYS N 2 7.381 1.708 6.082 1.00 0.00 C ATOM 28 CG LYS N 2 8.689 1.368 6.807 1.00 0.00 C ATOM 29 CD LYS N 2 8.407 0.394 7.961 1.00 0.00 C ATOM 30 CE LYS N 2 8.593 -1.050 7.483 1.00 0.00 C ATOM 31 NZ LYS N 2 8.041 -1.196 6.106 1.00 0.00 N ATOM 0 HA LYS N 2 8.450 3.052 4.783 1.00 0.00 H new ATOM 0 HB2 LYS N 2 6.811 2.434 6.661 1.00 0.00 H new ATOM 0 HB3 LYS N 2 6.762 0.816 5.991 1.00 0.00 H new ATOM 0 HG2 LYS N 2 9.397 0.923 6.108 1.00 0.00 H new ATOM 0 HG3 LYS N 2 9.149 2.278 7.192 1.00 0.00 H new ATOM 0 HD2 LYS N 2 9.079 0.600 8.794 1.00 0.00 H new ATOM 0 HD3 LYS N 2 7.391 0.536 8.328 1.00 0.00 H new ATOM 0 HE2 LYS N 2 9.651 -1.313 7.491 1.00 0.00 H new ATOM 0 HE3 LYS N 2 8.088 -1.737 8.163 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 7.965 -2.205 5.868 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 7.099 -0.758 6.061 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 8.674 -0.727 5.427 1.00 0.00 H new ATOM 45 N ARG N 3 7.337 0.284 3.358 1.00 0.00 N ATOM 46 CA ARG N 3 7.730 -0.822 2.492 1.00 0.00 C ATOM 47 C ARG N 3 8.362 -0.294 1.208 1.00 0.00 C ATOM 48 O ARG N 3 9.433 -0.744 0.801 1.00 0.00 O ATOM 49 CB ARG N 3 6.507 -1.682 2.149 1.00 0.00 C ATOM 50 CG ARG N 3 5.270 -0.788 1.960 1.00 0.00 C ATOM 51 CD ARG N 3 4.432 -1.307 0.789 1.00 0.00 C ATOM 52 NE ARG N 3 5.198 -1.237 -0.450 1.00 0.00 N ATOM 53 CZ ARG N 3 4.820 -1.911 -1.531 1.00 0.00 C ATOM 54 NH1 ARG N 3 3.746 -2.651 -1.497 1.00 0.00 N ATOM 55 NH2 ARG N 3 5.524 -1.833 -2.628 1.00 0.00 N ATOM 0 H ARG N 3 6.343 0.315 3.584 1.00 0.00 H new ATOM 0 HA ARG N 3 8.462 -1.432 3.021 1.00 0.00 H new ATOM 0 HB2 ARG N 3 6.697 -2.251 1.239 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.325 -2.404 2.945 1.00 0.00 H new ATOM 0 HG2 ARG N 3 4.673 -0.780 2.872 1.00 0.00 H new ATOM 0 HG3 ARG N 3 5.578 0.240 1.772 1.00 0.00 H new ATOM 0 HD2 ARG N 3 4.127 -2.336 0.979 1.00 0.00 H new ATOM 0 HD3 ARG N 3 3.520 -0.717 0.695 1.00 0.00 H new ATOM 0 HE ARG N 3 6.039 -0.661 -0.487 1.00 0.00 H new ATOM 0 HH11 ARG N 3 3.196 -2.712 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG N 3 3.456 -3.168 -2.327 1.00 0.00 H new ATOM 0 HH21 ARG N 3 6.364 -1.255 -2.655 1.00 0.00 H new ATOM 0 HH22 ARG N 3 5.234 -2.350 -3.458 1.00 0.00 H new ATOM 69 N ILE N 4 7.694 0.666 0.579 1.00 0.00 N ATOM 70 CA ILE N 4 8.202 1.254 -0.655 1.00 0.00 C ATOM 71 C ILE N 4 9.544 1.928 -0.400 1.00 0.00 C ATOM 72 O ILE N 4 10.425 1.931 -1.260 1.00 0.00 O ATOM 73 CB ILE N 4 7.207 2.283 -1.194 1.00 0.00 C ATOM 74 CG1 ILE N 4 5.822 1.642 -1.320 1.00 0.00 C ATOM 75 CG2 ILE N 4 7.668 2.770 -2.568 1.00 0.00 C ATOM 76 CD1 ILE N 4 4.786 2.724 -1.630 1.00 0.00 C ATOM 0 H ILE N 4 6.806 1.052 0.900 1.00 0.00 H new ATOM 0 HA ILE N 4 8.333 0.461 -1.391 1.00 0.00 H new ATOM 0 HB ILE N 4 7.155 3.128 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE N 4 5.827 0.891 -2.110 1.00 0.00 H new ATOM 0 HG13 ILE N 4 5.562 1.128 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE N 4 6.958 3.503 -2.951 1.00 0.00 H new ATOM 0 HG22 ILE N 4 8.652 3.230 -2.480 1.00 0.00 H new ATOM 0 HG23 ILE N 4 7.722 1.925 -3.254 1.00 0.00 H new ATOM 0 HD11 ILE N 4 3.800 2.268 -1.720 1.00 0.00 H new ATOM 0 HD12 ILE N 4 4.775 3.458 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE N 4 5.044 3.217 -2.567 1.00 0.00 H new ATOM 88 N VAL N 5 9.689 2.494 0.792 1.00 0.00 N ATOM 89 CA VAL N 5 10.924 3.169 1.167 1.00 0.00 C ATOM 90 C VAL N 5 11.990 2.146 1.549 1.00 0.00 C ATOM 91 O VAL N 5 13.186 2.396 1.403 1.00 0.00 O ATOM 92 CB VAL N 5 10.656 4.109 2.346 1.00 0.00 C ATOM 93 CG1 VAL N 5 11.979 4.593 2.941 1.00 0.00 C ATOM 94 CG2 VAL N 5 9.845 5.317 1.863 1.00 0.00 C ATOM 0 H VAL N 5 8.968 2.499 1.514 1.00 0.00 H new ATOM 0 HA VAL N 5 11.285 3.748 0.317 1.00 0.00 H new ATOM 0 HB VAL N 5 10.095 3.570 3.110 1.00 0.00 H new ATOM 0 HG11 VAL N 5 11.778 5.261 3.779 1.00 0.00 H new ATOM 0 HG12 VAL N 5 12.556 3.737 3.290 1.00 0.00 H new ATOM 0 HG13 VAL N 5 12.547 5.127 2.179 1.00 0.00 H new ATOM 0 HG21 VAL N 5 9.654 5.986 2.702 1.00 0.00 H new ATOM 0 HG22 VAL N 5 10.407 5.849 1.095 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.897 4.976 1.448 1.00 0.00 H new ATOM 104 N GLN N 6 11.545 0.994 2.037 1.00 0.00 N ATOM 105 CA GLN N 6 12.466 -0.064 2.436 1.00 0.00 C ATOM 106 C GLN N 6 13.019 -0.779 1.205 1.00 0.00 C ATOM 107 O GLN N 6 14.099 -1.368 1.251 1.00 0.00 O ATOM 108 CB GLN N 6 11.741 -1.068 3.348 1.00 0.00 C ATOM 109 CG GLN N 6 12.253 -0.932 4.785 1.00 0.00 C ATOM 110 CD GLN N 6 13.703 -1.399 4.870 1.00 0.00 C ATOM 111 OE1 GLN N 6 14.372 -1.623 3.773 1.00 0.00 O flip ATOM 112 NE2 GLN N 6 14.239 -1.564 5.966 1.00 0.00 N flip ATOM 0 H GLN N 6 10.558 0.769 2.166 1.00 0.00 H new ATOM 0 HA GLN N 6 13.298 0.380 2.983 1.00 0.00 H new ATOM 0 HB2 GLN N 6 10.666 -0.890 3.317 1.00 0.00 H new ATOM 0 HB3 GLN N 6 11.906 -2.084 2.989 1.00 0.00 H new ATOM 0 HG2 GLN N 6 12.177 0.106 5.110 1.00 0.00 H new ATOM 0 HG3 GLN N 6 11.632 -1.523 5.458 1.00 0.00 H new ATOM 0 HE21 GLN N 6 13.714 -1.388 6.822 1.00 0.00 H new ATOM 0 HE22 GLN N 6 15.209 -1.877 6.018 1.00 0.00 H new ATOM 121 N ARG N 7 12.269 -0.728 0.109 1.00 0.00 N ATOM 122 CA ARG N 7 12.693 -1.379 -1.126 1.00 0.00 C ATOM 123 C ARG N 7 13.834 -0.609 -1.783 1.00 0.00 C ATOM 124 O ARG N 7 14.772 -1.206 -2.312 1.00 0.00 O ATOM 125 CB ARG N 7 11.513 -1.475 -2.099 1.00 0.00 C ATOM 126 CG ARG N 7 10.543 -2.572 -1.640 1.00 0.00 C ATOM 127 CD ARG N 7 11.182 -3.959 -1.804 1.00 0.00 C ATOM 128 NE ARG N 7 12.065 -3.992 -2.964 1.00 0.00 N ATOM 129 CZ ARG N 7 12.970 -4.954 -3.110 1.00 0.00 C ATOM 130 NH1 ARG N 7 13.080 -5.888 -2.206 1.00 0.00 N ATOM 131 NH2 ARG N 7 13.747 -4.965 -4.159 1.00 0.00 N ATOM 0 H ARG N 7 11.372 -0.247 0.050 1.00 0.00 H new ATOM 0 HA ARG N 7 13.045 -2.380 -0.879 1.00 0.00 H new ATOM 0 HB2 ARG N 7 10.994 -0.518 -2.150 1.00 0.00 H new ATOM 0 HB3 ARG N 7 11.876 -1.695 -3.103 1.00 0.00 H new ATOM 0 HG2 ARG N 7 10.271 -2.412 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG N 7 9.623 -2.518 -2.221 1.00 0.00 H new ATOM 0 HD2 ARG N 7 11.745 -4.213 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG N 7 10.402 -4.712 -1.914 1.00 0.00 H new ATOM 0 HE ARG N 7 11.987 -3.265 -3.675 1.00 0.00 H new ATOM 0 HH11 ARG N 7 12.471 -5.880 -1.387 1.00 0.00 H new ATOM 0 HH12 ARG N 7 13.775 -6.627 -2.318 1.00 0.00 H new ATOM 0 HH21 ARG N 7 13.659 -4.235 -4.866 1.00 0.00 H new ATOM 0 HH22 ARG N 7 14.442 -5.703 -4.271 1.00 0.00 H new ATOM 145 N ILE N 8 13.750 0.716 -1.751 1.00 0.00 N ATOM 146 CA ILE N 8 14.787 1.548 -2.355 1.00 0.00 C ATOM 147 C ILE N 8 16.100 1.385 -1.602 1.00 0.00 C ATOM 148 O ILE N 8 17.162 1.310 -2.208 1.00 0.00 O ATOM 149 CB ILE N 8 14.339 3.023 -2.364 1.00 0.00 C ATOM 150 CG1 ILE N 8 14.853 3.714 -3.637 1.00 0.00 C ATOM 151 CG2 ILE N 8 14.880 3.761 -1.133 1.00 0.00 C ATOM 152 CD1 ILE N 8 13.886 3.451 -4.796 1.00 0.00 C ATOM 0 H ILE N 8 12.985 1.234 -1.319 1.00 0.00 H new ATOM 0 HA ILE N 8 14.945 1.228 -3.385 1.00 0.00 H new ATOM 0 HB ILE N 8 13.250 3.052 -2.342 1.00 0.00 H new ATOM 0 HG12 ILE N 8 14.948 4.786 -3.467 1.00 0.00 H new ATOM 0 HG13 ILE N 8 15.846 3.342 -3.888 1.00 0.00 H new ATOM 0 HG21 ILE N 8 14.552 4.800 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE N 8 14.503 3.284 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE N 8 15.969 3.724 -1.136 1.00 0.00 H new ATOM 0 HD11 ILE N 8 14.255 3.943 -5.696 1.00 0.00 H new ATOM 0 HD12 ILE N 8 13.813 2.378 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE N 8 12.901 3.845 -4.545 1.00 0.00 H new ATOM 164 N LYS N 9 16.021 1.321 -0.282 1.00 0.00 N ATOM 165 CA LYS N 9 17.214 1.151 0.531 1.00 0.00 C ATOM 166 C LYS N 9 17.717 -0.282 0.410 1.00 0.00 C ATOM 167 O LYS N 9 18.913 -0.524 0.251 1.00 0.00 O ATOM 168 CB LYS N 9 16.891 1.475 1.992 1.00 0.00 C ATOM 169 CG LYS N 9 17.048 2.978 2.236 1.00 0.00 C ATOM 170 CD LYS N 9 16.548 3.323 3.641 1.00 0.00 C ATOM 171 CE LYS N 9 17.037 4.719 4.031 1.00 0.00 C ATOM 172 NZ LYS N 9 16.452 5.727 3.103 1.00 0.00 N ATOM 0 H LYS N 9 15.150 1.384 0.246 1.00 0.00 H new ATOM 0 HA LYS N 9 17.992 1.830 0.181 1.00 0.00 H new ATOM 0 HB2 LYS N 9 15.873 1.163 2.227 1.00 0.00 H new ATOM 0 HB3 LYS N 9 17.555 0.918 2.653 1.00 0.00 H new ATOM 0 HG2 LYS N 9 18.094 3.267 2.130 1.00 0.00 H new ATOM 0 HG3 LYS N 9 16.485 3.539 1.490 1.00 0.00 H new ATOM 0 HD2 LYS N 9 15.459 3.287 3.669 1.00 0.00 H new ATOM 0 HD3 LYS N 9 16.910 2.586 4.358 1.00 0.00 H new ATOM 0 HE2 LYS N 9 16.748 4.943 5.058 1.00 0.00 H new ATOM 0 HE3 LYS N 9 18.125 4.759 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 16.614 6.682 3.481 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 16.904 5.643 2.170 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 15.430 5.560 3.009 1.00 0.00 H new ATOM 186 N ASP N 10 16.785 -1.224 0.469 1.00 0.00 N ATOM 187 CA ASP N 10 17.122 -2.635 0.348 1.00 0.00 C ATOM 188 C ASP N 10 17.779 -2.897 -1.002 1.00 0.00 C ATOM 189 O ASP N 10 18.534 -3.854 -1.167 1.00 0.00 O ATOM 190 CB ASP N 10 15.862 -3.491 0.481 1.00 0.00 C ATOM 191 CG ASP N 10 16.206 -4.962 0.270 1.00 0.00 C ATOM 192 OD1 ASP N 10 16.685 -5.289 -0.803 1.00 0.00 O ATOM 193 OD2 ASP N 10 15.986 -5.739 1.185 1.00 0.00 O ATOM 0 H ASP N 10 15.791 -1.036 0.600 1.00 0.00 H new ATOM 0 HA ASP N 10 17.817 -2.899 1.145 1.00 0.00 H new ATOM 0 HB2 ASP N 10 15.419 -3.350 1.467 1.00 0.00 H new ATOM 0 HB3 ASP N 10 15.118 -3.174 -0.250 1.00 0.00 H new ATOM 198 N PHE N 11 17.469 -2.048 -1.972 1.00 0.00 N ATOM 199 CA PHE N 11 18.024 -2.200 -3.308 1.00 0.00 C ATOM 200 C PHE N 11 19.550 -2.041 -3.286 1.00 0.00 C ATOM 201 O PHE N 11 20.269 -2.904 -3.789 1.00 0.00 O ATOM 202 CB PHE N 11 17.367 -1.177 -4.243 1.00 0.00 C ATOM 203 CG PHE N 11 18.213 -0.939 -5.472 1.00 0.00 C ATOM 204 CD1 PHE N 11 18.907 -1.996 -6.071 1.00 0.00 C ATOM 205 CD2 PHE N 11 18.292 0.348 -6.018 1.00 0.00 C ATOM 206 CE1 PHE N 11 19.681 -1.765 -7.214 1.00 0.00 C ATOM 207 CE2 PHE N 11 19.063 0.579 -7.160 1.00 0.00 C ATOM 208 CZ PHE N 11 19.759 -0.478 -7.759 1.00 0.00 C ATOM 0 H PHE N 11 16.841 -1.252 -1.860 1.00 0.00 H new ATOM 0 HA PHE N 11 17.812 -3.203 -3.678 1.00 0.00 H new ATOM 0 HB2 PHE N 11 16.381 -1.533 -4.540 1.00 0.00 H new ATOM 0 HB3 PHE N 11 17.220 -0.237 -3.712 1.00 0.00 H new ATOM 0 HD1 PHE N 11 18.845 -2.989 -5.652 1.00 0.00 H new ATOM 0 HD2 PHE N 11 17.756 1.164 -5.555 1.00 0.00 H new ATOM 0 HE1 PHE N 11 20.218 -2.580 -7.676 1.00 0.00 H new ATOM 0 HE2 PHE N 11 19.122 1.572 -7.580 1.00 0.00 H new ATOM 0 HZ PHE N 11 20.356 -0.300 -8.641 1.00 0.00 H new ATOM 218 N LEU N 12 20.047 -0.943 -2.709 1.00 0.00 N ATOM 219 CA LEU N 12 21.485 -0.718 -2.651 1.00 0.00 C ATOM 220 C LEU N 12 22.153 -1.589 -1.589 1.00 0.00 C ATOM 221 O LEU N 12 23.267 -2.075 -1.789 1.00 0.00 O ATOM 222 CB LEU N 12 21.773 0.747 -2.331 1.00 0.00 C ATOM 223 CG LEU N 12 21.044 1.675 -3.309 1.00 0.00 C ATOM 224 CD1 LEU N 12 21.295 1.225 -4.752 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.541 1.670 -3.019 1.00 0.00 C ATOM 0 H LEU N 12 19.481 -0.209 -2.283 1.00 0.00 H new ATOM 0 HA LEU N 12 21.892 -0.983 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU N 12 21.459 0.969 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU N 12 22.846 0.930 -2.381 1.00 0.00 H new ATOM 0 HG LEU N 12 21.428 2.687 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU N 12 20.772 1.892 -5.437 1.00 0.00 H new ATOM 0 HD12 LEU N 12 22.364 1.255 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU N 12 20.928 0.207 -4.885 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.033 2.333 -3.720 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.152 0.658 -3.130 1.00 0.00 H new ATOM 0 HD23 LEU N 12 19.366 2.016 -2.000 1.00 0.00 H new ATOM 237 N ARG N 13 21.478 -1.779 -0.461 1.00 0.00 N ATOM 238 CA ARG N 13 22.025 -2.587 0.624 1.00 0.00 C ATOM 239 C ARG N 13 21.187 -3.836 0.794 1.00 0.00 C ATOM 240 O ARG N 13 21.690 -4.883 1.200 1.00 0.00 O ATOM 241 CB ARG N 13 22.018 -1.783 1.928 1.00 0.00 C ATOM 242 CG ARG N 13 22.981 -2.420 2.932 1.00 0.00 C ATOM 243 CD ARG N 13 22.911 -1.659 4.258 1.00 0.00 C ATOM 244 NE ARG N 13 21.574 -1.764 4.831 1.00 0.00 N ATOM 245 CZ ARG N 13 21.345 -1.453 6.103 1.00 0.00 C ATOM 246 NH1 ARG N 13 22.323 -1.040 6.861 1.00 0.00 N ATOM 247 NH2 ARG N 13 20.140 -1.561 6.594 1.00 0.00 N ATOM 0 H ARG N 13 20.555 -1.387 -0.274 1.00 0.00 H new ATOM 0 HA ARG N 13 23.051 -2.866 0.382 1.00 0.00 H new ATOM 0 HB2 ARG N 13 22.311 -0.752 1.732 1.00 0.00 H new ATOM 0 HB3 ARG N 13 21.011 -1.754 2.343 1.00 0.00 H new ATOM 0 HG2 ARG N 13 22.722 -3.467 3.087 1.00 0.00 H new ATOM 0 HG3 ARG N 13 23.998 -2.398 2.541 1.00 0.00 H new ATOM 0 HD2 ARG N 13 23.646 -2.061 4.955 1.00 0.00 H new ATOM 0 HD3 ARG N 13 23.164 -0.611 4.098 1.00 0.00 H new ATOM 0 HE ARG N 13 20.801 -2.082 4.246 1.00 0.00 H new ATOM 0 HH11 ARG N 13 23.264 -0.955 6.478 1.00 0.00 H new ATOM 0 HH12 ARG N 13 22.146 -0.802 7.837 1.00 0.00 H new ATOM 0 HH21 ARG N 13 19.375 -1.884 6.002 1.00 0.00 H new ATOM 0 HH22 ARG N 13 19.964 -1.323 7.570 1.00 0.00 H new