USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 Set 1.1: A 13 HIS : no HD1:sc= 0 K(o=0,f=-0.54) USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.00317 X(o=0.0032,f=-0.018) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 40.568 33.463 9.122 1.00 0.00 N ATOM 125 CA GLY A 9 41.345 33.719 7.883 1.00 0.00 C ATOM 126 C GLY A 9 42.434 34.782 8.089 1.00 0.00 C ATOM 127 O GLY A 9 43.587 34.447 8.363 1.00 0.00 O ATOM 0 HA2 GLY A 9 41.806 32.790 7.547 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.668 34.043 7.093 1.00 0.00 H new ATOM 131 N TYR A 10 42.052 36.059 7.955 1.00 0.00 N ATOM 132 CA TYR A 10 42.966 37.210 8.194 1.00 0.00 C ATOM 133 C TYR A 10 42.241 38.225 9.126 1.00 0.00 C ATOM 134 O TYR A 10 41.211 38.798 8.752 1.00 0.00 O ATOM 135 CB TYR A 10 43.386 37.872 6.848 1.00 0.00 C ATOM 136 CG TYR A 10 44.372 37.054 5.996 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.752 37.192 6.183 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.896 36.147 5.042 1.00 0.00 C ATOM 139 CE1 TYR A 10 46.639 36.423 5.434 1.00 0.00 C ATOM 140 CE2 TYR A 10 44.787 35.381 4.294 1.00 0.00 C ATOM 141 CZ TYR A 10 46.158 35.521 4.490 1.00 0.00 C ATOM 142 OH TYR A 10 47.037 34.769 3.758 1.00 0.00 O ATOM 0 H TYR A 10 41.109 36.334 7.680 1.00 0.00 H new ATOM 0 HA TYR A 10 43.881 36.866 8.676 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.489 38.059 6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.834 38.842 7.063 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.130 37.896 6.910 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.833 36.041 4.885 1.00 0.00 H new ATOM 0 HE1 TYR A 10 47.703 36.527 5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.414 34.679 3.563 1.00 0.00 H new ATOM 0 HH TYR A 10 46.539 34.189 3.145 1.00 0.00 H new ATOM 152 N GLU A 11 42.791 38.450 10.331 1.00 0.00 N ATOM 153 CA GLU A 11 42.259 39.453 11.295 1.00 0.00 C ATOM 154 C GLU A 11 43.411 40.412 11.738 1.00 0.00 C ATOM 155 O GLU A 11 44.125 40.177 12.716 1.00 0.00 O ATOM 156 CB GLU A 11 41.437 38.766 12.425 1.00 0.00 C ATOM 157 CG GLU A 11 42.158 37.810 13.412 1.00 0.00 C ATOM 158 CD GLU A 11 41.225 37.198 14.445 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.037 37.807 15.519 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.685 36.102 14.189 1.00 0.00 O ATOM 0 H GLU A 11 43.612 37.950 10.672 1.00 0.00 H new ATOM 0 HA GLU A 11 41.523 40.105 10.824 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.968 39.554 13.015 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.634 38.202 11.950 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.638 37.011 12.848 1.00 0.00 H new ATOM 0 HG3 GLU A 11 42.949 38.357 13.925 1.00 0.00 H new ATOM 167 N VAL A 12 43.607 41.497 10.967 1.00 0.00 N ATOM 168 CA VAL A 12 44.631 42.545 11.260 1.00 0.00 C ATOM 169 C VAL A 12 43.952 43.938 11.062 1.00 0.00 C ATOM 170 O VAL A 12 43.612 44.326 9.940 1.00 0.00 O ATOM 171 CB VAL A 12 45.979 42.391 10.462 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.837 41.200 10.942 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.869 42.316 8.921 1.00 0.00 C ATOM 0 H VAL A 12 43.066 41.682 10.122 1.00 0.00 H new ATOM 0 HA VAL A 12 44.959 42.430 12.293 1.00 0.00 H new ATOM 0 HB VAL A 12 46.467 43.337 10.696 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.752 41.149 10.352 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.091 41.335 11.993 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.275 40.274 10.820 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.865 42.211 8.490 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.260 41.457 8.641 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.405 43.228 8.545 1.00 0.00 H new ATOM 183 N HIS A 13 43.728 44.686 12.159 1.00 0.00 N ATOM 184 CA HIS A 13 43.078 46.029 12.100 1.00 0.00 C ATOM 185 C HIS A 13 44.107 47.183 11.842 1.00 0.00 C ATOM 186 O HIS A 13 44.023 47.845 10.805 1.00 0.00 O ATOM 187 CB HIS A 13 42.182 46.175 13.364 1.00 0.00 C ATOM 188 CG HIS A 13 41.237 47.377 13.344 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.542 48.598 13.925 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.962 47.412 12.752 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.399 49.285 13.610 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.394 48.663 12.918 1.00 0.00 N ATOM 0 H HIS A 13 43.984 44.392 13.101 1.00 0.00 H new ATOM 0 HA HIS A 13 42.426 46.117 11.231 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.590 45.267 13.480 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.825 46.250 14.241 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.494 46.583 12.242 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.291 50.318 13.908 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.488 49.019 12.613 1.00 0.00 H new ATOM 200 N HIS A 14 45.076 47.412 12.751 1.00 0.00 N ATOM 201 CA HIS A 14 46.160 48.414 12.543 1.00 0.00 C ATOM 202 C HIS A 14 47.412 47.732 11.902 1.00 0.00 C ATOM 203 O HIS A 14 48.021 46.834 12.493 1.00 0.00 O ATOM 204 CB HIS A 14 46.525 49.099 13.890 1.00 0.00 C ATOM 205 CG HIS A 14 45.466 50.045 14.459 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.352 51.382 14.098 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.491 49.700 15.409 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.281 51.727 14.884 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.705 50.797 15.708 1.00 0.00 N ATOM 0 H HIS A 14 45.136 46.919 13.642 1.00 0.00 H new ATOM 0 HA HIS A 14 45.805 49.183 11.857 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.728 48.323 14.628 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.450 49.659 13.753 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.372 48.718 15.844 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.892 52.734 14.853 1.00 0.00 H new ATOM 0 HE2 HIS A 14 42.922 50.888 16.355 1.00 0.00 H new ATOM 217 N GLN A 15 47.809 48.187 10.701 1.00 0.00 N ATOM 218 CA GLN A 15 49.038 47.699 10.014 1.00 0.00 C ATOM 219 C GLN A 15 50.275 48.557 10.435 1.00 0.00 C ATOM 220 O GLN A 15 50.286 49.778 10.245 1.00 0.00 O ATOM 221 CB GLN A 15 48.829 47.771 8.470 1.00 0.00 C ATOM 222 CG GLN A 15 47.858 46.739 7.834 1.00 0.00 C ATOM 223 CD GLN A 15 48.381 45.298 7.783 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.224 44.516 8.713 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.025 44.899 6.712 1.00 0.00 N ATOM 0 H GLN A 15 47.299 48.897 10.175 1.00 0.00 H new ATOM 0 HA GLN A 15 49.226 46.665 10.305 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.468 48.770 8.225 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.802 47.658 7.992 1.00 0.00 H new ATOM 0 HG2 GLN A 15 46.923 46.750 8.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 47.625 47.060 6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 15 49.162 45.540 5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.388 43.947 6.660 1.00 0.00 H new ATOM 234 N LYS A 16 51.348 47.926 10.954 1.00 0.00 N ATOM 235 CA LYS A 16 52.624 48.644 11.280 1.00 0.00 C ATOM 236 C LYS A 16 53.573 48.780 10.025 1.00 0.00 C ATOM 237 O LYS A 16 54.680 48.240 9.973 1.00 0.00 O ATOM 238 CB LYS A 16 53.223 47.923 12.525 1.00 0.00 C ATOM 239 CG LYS A 16 54.407 48.613 13.253 1.00 0.00 C ATOM 240 CD LYS A 16 54.011 49.766 14.207 1.00 0.00 C ATOM 241 CE LYS A 16 55.236 50.371 14.923 1.00 0.00 C ATOM 242 NZ LYS A 16 54.816 51.466 15.843 1.00 0.00 N ATOM 0 H LYS A 16 51.369 46.927 11.160 1.00 0.00 H new ATOM 0 HA LYS A 16 52.459 49.690 11.541 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.421 47.780 13.249 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.552 46.932 12.213 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.950 47.860 13.824 1.00 0.00 H new ATOM 0 HG3 LYS A 16 55.096 49.003 12.504 1.00 0.00 H new ATOM 0 HD2 LYS A 16 53.500 50.545 13.641 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.304 49.396 14.949 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.756 49.595 15.485 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.941 50.757 14.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.653 51.862 16.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.340 52.214 15.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.161 51.088 16.557 1.00 0.00 H new ATOM 256 N LEU A 17 53.091 49.529 9.019 1.00 0.00 N ATOM 257 CA LEU A 17 53.758 49.788 7.708 1.00 0.00 C ATOM 258 C LEU A 17 52.895 50.843 6.929 1.00 0.00 C ATOM 259 O LEU A 17 51.672 50.919 7.118 1.00 0.00 O ATOM 260 CB LEU A 17 54.085 48.525 6.833 1.00 0.00 C ATOM 261 CG LEU A 17 52.935 47.637 6.266 1.00 0.00 C ATOM 262 CD1 LEU A 17 53.394 46.848 5.023 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.408 46.624 7.297 1.00 0.00 C ATOM 0 H LEU A 17 52.187 49.996 9.089 1.00 0.00 H new ATOM 0 HA LEU A 17 54.753 50.174 7.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.677 48.866 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.727 47.877 7.430 1.00 0.00 H new ATOM 0 HG LEU A 17 52.136 48.330 6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.569 46.240 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 17 53.708 47.544 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.230 46.202 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.609 46.032 6.850 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.219 45.964 7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.022 47.157 8.166 1.00 0.00 H new ATOM 275 N VAL A 18 53.491 51.642 6.013 1.00 0.00 N ATOM 276 CA VAL A 18 52.697 52.557 5.124 1.00 0.00 C ATOM 277 C VAL A 18 51.874 51.745 4.064 1.00 0.00 C ATOM 278 O VAL A 18 52.355 51.384 2.985 1.00 0.00 O ATOM 279 CB VAL A 18 53.495 53.755 4.502 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.836 54.856 5.528 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.765 53.400 3.695 1.00 0.00 C ATOM 0 H VAL A 18 54.499 51.681 5.863 1.00 0.00 H new ATOM 0 HA VAL A 18 51.991 53.057 5.787 1.00 0.00 H new ATOM 0 HB VAL A 18 52.776 54.132 3.775 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.388 55.655 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.915 55.258 5.950 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.446 54.433 6.326 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.224 54.314 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.472 52.878 4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.496 52.758 2.857 1.00 0.00 H new ATOM 291 N PHE A 19 50.616 51.441 4.424 1.00 0.00 N ATOM 292 CA PHE A 19 49.731 50.562 3.628 1.00 0.00 C ATOM 293 C PHE A 19 48.985 51.409 2.553 1.00 0.00 C ATOM 294 O PHE A 19 47.903 51.954 2.796 1.00 0.00 O ATOM 295 CB PHE A 19 48.810 49.826 4.645 1.00 0.00 C ATOM 296 CG PHE A 19 47.990 48.670 4.051 1.00 0.00 C ATOM 297 CD1 PHE A 19 48.512 47.371 4.025 1.00 0.00 C ATOM 298 CD2 PHE A 19 46.712 48.906 3.532 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.762 46.324 3.492 1.00 0.00 C ATOM 300 CE2 PHE A 19 45.969 47.861 2.990 1.00 0.00 C ATOM 301 CZ PHE A 19 46.495 46.572 2.971 1.00 0.00 C ATOM 0 H PHE A 19 50.180 51.796 5.275 1.00 0.00 H new ATOM 0 HA PHE A 19 50.269 49.805 3.057 1.00 0.00 H new ATOM 0 HB2 PHE A 19 49.426 49.437 5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.125 50.551 5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 19 49.499 47.180 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 19 46.300 49.904 3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 19 48.163 45.321 3.483 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.986 48.050 2.585 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.918 45.762 2.551 1.00 0.00 H new ATOM 311 N PHE A 20 49.584 51.509 1.357 1.00 0.00 N ATOM 312 CA PHE A 20 48.957 52.202 0.203 1.00 0.00 C ATOM 313 C PHE A 20 48.185 51.145 -0.633 1.00 0.00 C ATOM 314 O PHE A 20 48.792 50.313 -1.317 1.00 0.00 O ATOM 315 CB PHE A 20 50.020 52.937 -0.661 1.00 0.00 C ATOM 316 CG PHE A 20 50.697 54.158 -0.016 1.00 0.00 C ATOM 317 CD1 PHE A 20 50.090 55.419 -0.069 1.00 0.00 C ATOM 318 CD2 PHE A 20 51.947 54.023 0.595 1.00 0.00 C ATOM 319 CE1 PHE A 20 50.725 56.527 0.490 1.00 0.00 C ATOM 320 CE2 PHE A 20 52.585 55.135 1.139 1.00 0.00 C ATOM 321 CZ PHE A 20 51.971 56.383 1.096 1.00 0.00 C ATOM 0 H PHE A 20 50.505 51.120 1.155 1.00 0.00 H new ATOM 0 HA PHE A 20 48.267 52.966 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 20 50.795 52.220 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 20 49.545 53.259 -1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 20 49.127 55.533 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 20 52.420 53.053 0.645 1.00 0.00 H new ATOM 0 HE1 PHE A 20 50.251 57.497 0.453 1.00 0.00 H new ATOM 0 HE2 PHE A 20 53.558 55.029 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 20 52.461 57.241 1.533 1.00 0.00 H new ATOM 331 N ALA A 21 46.842 51.188 -0.599 1.00 0.00 N ATOM 332 CA ALA A 21 46.002 50.324 -1.471 1.00 0.00 C ATOM 333 C ALA A 21 45.822 50.907 -2.918 1.00 0.00 C ATOM 334 O ALA A 21 44.727 51.287 -3.343 1.00 0.00 O ATOM 335 CB ALA A 21 44.702 50.078 -0.681 1.00 0.00 C ATOM 0 H ALA A 21 46.310 51.805 0.016 1.00 0.00 H new ATOM 0 HA ALA A 21 46.477 49.367 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.034 49.446 -1.267 1.00 0.00 H new ATOM 0 HB2 ALA A 21 44.937 49.583 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 21 44.214 51.031 -0.478 1.00 0.00 H new ATOM 341 N GLU A 22 46.940 50.947 -3.664 1.00 0.00 N ATOM 342 CA GLU A 22 47.016 51.456 -5.060 1.00 0.00 C ATOM 343 C GLU A 22 48.266 50.841 -5.774 1.00 0.00 C ATOM 344 O GLU A 22 49.319 50.616 -5.161 1.00 0.00 O ATOM 345 CB GLU A 22 46.963 53.014 -5.159 1.00 0.00 C ATOM 346 CG GLU A 22 48.067 53.854 -4.459 1.00 0.00 C ATOM 347 CD GLU A 22 47.913 55.357 -4.656 1.00 0.00 C ATOM 348 OE1 GLU A 22 48.437 55.888 -5.658 1.00 0.00 O ATOM 349 OE2 GLU A 22 47.279 56.013 -3.802 1.00 0.00 O ATOM 0 H GLU A 22 47.840 50.621 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 22 46.120 51.126 -5.586 1.00 0.00 H new ATOM 0 HB2 GLU A 22 46.972 53.276 -6.217 1.00 0.00 H new ATOM 0 HB3 GLU A 22 46.002 53.336 -4.759 1.00 0.00 H new ATOM 0 HG2 GLU A 22 48.056 53.634 -3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 22 49.041 53.545 -4.838 1.00 0.00 H new