USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 GLU N :NH3+ -163:sc= -0.07 (180deg=-0.446) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.00012) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0488 (180deg=-0.398) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 5.811 1.941 -4.964 1.00 0.00 N ATOM 8 CA GLU A 1 7.194 1.648 -5.328 1.00 0.00 C ATOM 9 C GLU A 1 7.999 1.280 -4.084 1.00 0.00 C ATOM 10 O GLU A 1 7.922 1.959 -3.055 1.00 0.00 O ATOM 11 CB GLU A 1 7.830 2.872 -5.995 1.00 0.00 C ATOM 12 CG GLU A 1 7.037 3.314 -7.241 1.00 0.00 C ATOM 13 CD GLU A 1 7.010 2.229 -8.321 1.00 0.00 C ATOM 14 OE1 GLU A 1 6.476 1.164 -8.068 1.00 0.00 O ATOM 15 OE2 GLU A 1 7.530 2.485 -9.394 1.00 0.00 O ATOM 0 H1 GLU A 1 5.213 1.906 -5.814 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.476 1.236 -4.277 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.757 2.890 -4.541 1.00 0.00 H new ATOM 0 HA GLU A 1 7.200 0.809 -6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.875 3.694 -5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.856 2.640 -6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.016 3.562 -6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.482 4.221 -7.650 1.00 0.00 H new ATOM 22 N ARG A 2 8.777 0.199 -4.188 1.00 0.00 N ATOM 23 CA ARG A 2 9.601 -0.265 -3.071 1.00 0.00 C ATOM 24 C ARG A 2 11.075 0.003 -3.279 1.00 0.00 C ATOM 25 O ARG A 2 11.611 -0.156 -4.376 1.00 0.00 O ATOM 26 CB ARG A 2 9.448 -1.766 -2.855 1.00 0.00 C ATOM 27 CG ARG A 2 8.024 -2.111 -2.450 1.00 0.00 C ATOM 28 CD ARG A 2 7.963 -3.615 -2.231 1.00 0.00 C ATOM 29 NE ARG A 2 8.929 -3.978 -1.199 1.00 0.00 N ATOM 30 CZ ARG A 2 9.075 -5.238 -0.801 1.00 0.00 C ATOM 31 NH1 ARG A 2 8.310 -6.171 -1.298 1.00 0.00 N ATOM 32 NH2 ARG A 2 9.983 -5.543 0.085 1.00 0.00 N ATOM 0 H ARG A 2 8.853 -0.369 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 2 9.246 0.294 -2.205 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.710 -2.298 -3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.141 -2.099 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.745 -1.579 -1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.321 -1.808 -3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.959 -3.912 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.186 -4.141 -3.159 1.00 0.00 H new ATOM 0 HE ARG A 2 9.504 -3.250 -0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.601 -5.933 -1.991 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.421 -7.138 -0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.582 -4.814 0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.094 -6.510 0.389 1.00 0.00 H new ATOM 46 N PHE A 3 11.728 0.356 -2.185 1.00 0.00 N ATOM 47 CA PHE A 3 13.154 0.587 -2.200 1.00 0.00 C ATOM 48 C PHE A 3 13.704 0.676 -0.784 1.00 0.00 C ATOM 49 O PHE A 3 13.244 1.483 0.023 1.00 0.00 O ATOM 50 CB PHE A 3 13.519 1.879 -2.940 1.00 0.00 C ATOM 51 CG PHE A 3 15.025 2.057 -2.866 1.00 0.00 C ATOM 52 CD1 PHE A 3 15.875 1.154 -3.516 1.00 0.00 C ATOM 53 CD2 PHE A 3 15.570 3.090 -2.090 1.00 0.00 C ATOM 54 CE1 PHE A 3 17.265 1.293 -3.399 1.00 0.00 C ATOM 55 CE2 PHE A 3 16.958 3.231 -1.974 1.00 0.00 C ATOM 56 CZ PHE A 3 17.806 2.332 -2.630 1.00 0.00 C ATOM 0 H PHE A 3 11.288 0.488 -1.275 1.00 0.00 H new ATOM 0 HA PHE A 3 13.597 -0.260 -2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 3 13.193 1.828 -3.979 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.012 2.732 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.460 0.351 -4.107 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.915 3.781 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.920 0.598 -3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.373 4.032 -1.380 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.877 2.439 -2.544 1.00 0.00 H new ATOM 66 N TYR A 4 14.724 -0.120 -0.508 1.00 0.00 N ATOM 67 CA TYR A 4 15.370 -0.081 0.791 1.00 0.00 C ATOM 68 C TYR A 4 16.760 -0.660 0.627 1.00 0.00 C ATOM 69 O TYR A 4 17.004 -1.417 -0.315 1.00 0.00 O ATOM 70 CB TYR A 4 14.559 -0.887 1.822 1.00 0.00 C ATOM 71 CG TYR A 4 14.550 -2.353 1.476 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.721 -3.108 1.622 1.00 0.00 C ATOM 73 CD2 TYR A 4 13.395 -2.947 0.968 1.00 0.00 C ATOM 74 CE1 TYR A 4 15.737 -4.451 1.272 1.00 0.00 C ATOM 75 CE2 TYR A 4 13.403 -4.299 0.619 1.00 0.00 C ATOM 76 CZ TYR A 4 14.575 -5.056 0.771 1.00 0.00 C ATOM 77 OH TYR A 4 14.587 -6.391 0.423 1.00 0.00 O ATOM 0 H TYR A 4 15.119 -0.796 -1.162 1.00 0.00 H new ATOM 0 HA TYR A 4 15.430 0.944 1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.986 -0.747 2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.536 -0.512 1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.616 -2.643 2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.496 -2.362 0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.642 -5.029 1.385 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.507 -4.762 0.232 1.00 0.00 H new ATOM 0 HH TYR A 4 13.701 -6.652 0.095 1.00 0.00 H new ATOM 87 N GLU A 5 17.667 -0.340 1.541 1.00 0.00 N ATOM 88 CA GLU A 5 19.029 -0.889 1.467 1.00 0.00 C ATOM 89 C GLU A 5 19.279 -1.803 2.662 1.00 0.00 C ATOM 90 O GLU A 5 19.109 -1.399 3.813 1.00 0.00 O ATOM 91 CB GLU A 5 20.069 0.236 1.477 1.00 0.00 C ATOM 92 CG GLU A 5 19.824 1.237 0.332 1.00 0.00 C ATOM 93 CD GLU A 5 19.938 0.574 -1.043 1.00 0.00 C ATOM 94 OE1 GLU A 5 19.155 -0.314 -1.332 1.00 0.00 O ATOM 95 OE2 GLU A 5 20.815 0.971 -1.792 1.00 0.00 O ATOM 0 H GLU A 5 17.497 0.284 2.330 1.00 0.00 H new ATOM 0 HA GLU A 5 19.121 -1.451 0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 5 20.033 0.758 2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.068 -0.189 1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 5 18.833 1.677 0.441 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.544 2.052 0.402 1.00 0.00 H new ATOM 102 N LYS A 6 19.702 -3.033 2.376 1.00 0.00 N ATOM 103 CA LYS A 6 20.003 -4.012 3.423 1.00 0.00 C ATOM 104 C LYS A 6 21.505 -4.204 3.479 1.00 0.00 C ATOM 105 O LYS A 6 22.088 -4.907 2.652 1.00 0.00 O ATOM 106 CB LYS A 6 19.318 -5.348 3.115 1.00 0.00 C ATOM 107 CG LYS A 6 19.633 -6.363 4.220 1.00 0.00 C ATOM 108 CD LYS A 6 18.934 -7.688 3.911 1.00 0.00 C ATOM 109 CE LYS A 6 19.254 -8.701 5.012 1.00 0.00 C ATOM 110 NZ LYS A 6 18.572 -9.993 4.714 1.00 0.00 N ATOM 0 H LYS A 6 19.845 -3.377 1.427 1.00 0.00 H new ATOM 0 HA LYS A 6 19.633 -3.652 4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 6 18.240 -5.205 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.659 -5.728 2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 6 20.710 -6.516 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 19.300 -5.981 5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.857 -7.536 3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.264 -8.069 2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.331 -8.853 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.926 -8.319 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.790 -10.681 5.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.544 -9.841 4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.906 -10.359 3.800 1.00 0.00 H new ATOM 154 N VAL A 9 18.810 0.650 5.366 1.00 0.00 N ATOM 155 CA VAL A 9 19.142 0.027 6.649 1.00 0.00 C ATOM 156 C VAL A 9 20.565 -0.535 6.635 1.00 0.00 C ATOM 157 O VAL A 9 20.757 -1.719 6.360 1.00 0.00 O ATOM 158 CB VAL A 9 18.170 -1.130 6.897 1.00 0.00 C ATOM 159 CG1 VAL A 9 18.467 -1.774 8.252 1.00 0.00 C ATOM 160 CG2 VAL A 9 16.729 -0.614 6.867 1.00 0.00 C ATOM 0 HA VAL A 9 19.068 0.782 7.432 1.00 0.00 H new ATOM 0 HB VAL A 9 18.295 -1.877 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 9 17.773 -2.597 8.424 1.00 0.00 H new ATOM 0 HG12 VAL A 9 19.489 -2.154 8.258 1.00 0.00 H new ATOM 0 HG13 VAL A 9 18.352 -1.031 9.041 1.00 0.00 H new ATOM 0 HG21 VAL A 9 16.042 -1.442 7.044 1.00 0.00 H new ATOM 0 HG22 VAL A 9 16.596 0.140 7.643 1.00 0.00 H new ATOM 0 HG23 VAL A 9 16.521 -0.172 5.893 1.00 0.00 H new ATOM 170 N GLN A 10 16.872 3.152 3.879 1.00 0.00 N ATOM 171 CA GLN A 10 18.145 2.443 3.875 1.00 0.00 C ATOM 172 C GLN A 10 18.496 1.947 5.273 1.00 0.00 C ATOM 173 O GLN A 10 18.458 2.700 6.246 1.00 0.00 O ATOM 174 CB GLN A 10 19.248 3.348 3.302 1.00 0.00 C ATOM 175 CG GLN A 10 19.321 4.650 4.093 1.00 0.00 C ATOM 176 CD GLN A 10 20.420 5.543 3.526 1.00 0.00 C ATOM 177 OE1 GLN A 10 21.587 5.154 3.504 1.00 0.00 O ATOM 178 NE2 GLN A 10 20.113 6.725 3.064 1.00 0.00 N ATOM 0 HA GLN A 10 18.058 1.565 3.234 1.00 0.00 H new ATOM 0 HB2 GLN A 10 20.208 2.834 3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.045 3.562 2.253 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.362 5.166 4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 10 19.520 4.437 5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 10 19.145 7.045 3.084 1.00 0.00 H new ATOM 0 HE22 GLN A 10 20.842 7.329 2.683 1.00 0.00 H new ATOM 187 N LYS A 11 14.065 3.977 1.686 1.00 0.00 N ATOM 188 CA LYS A 11 14.850 4.067 2.918 1.00 0.00 C ATOM 189 C LYS A 11 16.170 3.310 2.769 1.00 0.00 C ATOM 190 O LYS A 11 16.542 2.872 1.680 1.00 0.00 O ATOM 191 CB LYS A 11 14.062 3.470 4.089 1.00 0.00 C ATOM 192 CG LYS A 11 12.750 4.245 4.279 1.00 0.00 C ATOM 193 CD LYS A 11 11.888 3.644 5.412 1.00 0.00 C ATOM 194 CE LYS A 11 12.599 3.713 6.773 1.00 0.00 C ATOM 195 NZ LYS A 11 12.916 5.133 7.098 1.00 0.00 N ATOM 0 HA LYS A 11 15.058 5.119 3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.850 2.418 3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.657 3.515 5.001 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.973 5.288 4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.184 4.236 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.941 4.180 5.470 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.653 2.606 5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.964 3.284 7.549 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.514 3.122 6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.159 5.213 8.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.722 5.449 6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.089 5.729 6.893 1.00 0.00 H new ATOM 209 N PHE A 12 11.175 4.808 0.109 1.00 0.00 N ATOM 210 CA PHE A 12 12.623 4.757 -0.092 1.00 0.00 C ATOM 211 C PHE A 12 13.379 5.017 1.204 1.00 0.00 C ATOM 212 O PHE A 12 13.352 6.121 1.748 1.00 0.00 O ATOM 213 CB PHE A 12 13.055 5.772 -1.164 1.00 0.00 C ATOM 214 CG PHE A 12 12.592 5.326 -2.543 1.00 0.00 C ATOM 215 CD1 PHE A 12 11.233 5.138 -2.823 1.00 0.00 C ATOM 216 CD2 PHE A 12 13.543 5.106 -3.555 1.00 0.00 C ATOM 217 CE1 PHE A 12 10.833 4.731 -4.104 1.00 0.00 C ATOM 218 CE2 PHE A 12 13.132 4.701 -4.830 1.00 0.00 C ATOM 219 CZ PHE A 12 11.774 4.515 -5.097 1.00 0.00 C ATOM 0 HA PHE A 12 12.870 3.751 -0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.637 6.752 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.140 5.878 -1.156 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.494 5.306 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.593 5.250 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.784 4.585 -4.318 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.864 4.533 -5.606 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.457 4.202 -6.081 1.00 0.00 H new ATOM 229 N ILE A 13 8.321 4.097 -0.274 1.00 0.00 N ATOM 230 CA ILE A 13 9.028 4.120 1.012 1.00 0.00 C ATOM 231 C ILE A 13 10.539 3.908 0.853 1.00 0.00 C ATOM 232 O ILE A 13 11.120 2.986 1.425 1.00 0.00 O ATOM 233 CB ILE A 13 8.439 3.085 1.986 1.00 0.00 C ATOM 234 CG1 ILE A 13 8.488 1.662 1.392 1.00 0.00 C ATOM 235 CG2 ILE A 13 6.994 3.457 2.342 1.00 0.00 C ATOM 236 CD1 ILE A 13 7.683 1.555 0.088 1.00 0.00 C ATOM 0 HA ILE A 13 8.883 5.116 1.430 1.00 0.00 H new ATOM 0 HB ILE A 13 9.046 3.093 2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.525 1.384 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.096 0.952 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.587 2.718 3.032 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.977 4.440 2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.390 3.478 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.745 0.537 -0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.640 1.807 0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.092 2.246 -0.650 1.00 0.00 H new