USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 11 SER OG : rot 180:sc= -0.095 USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -1.43 (180deg=-2.08) USER MOD Single : A 17 HIS : no HE2:sc= -5.32! C(o=-5.3!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 37.106 2.957 12.253 1.00 0.00 N ATOM 150 CA PHE A 10 35.861 3.344 12.963 1.00 0.00 C ATOM 151 C PHE A 10 34.642 2.972 12.114 1.00 0.00 C ATOM 152 O PHE A 10 33.594 2.640 12.628 1.00 0.00 O ATOM 153 CB PHE A 10 35.894 4.858 13.187 1.00 0.00 C ATOM 154 CG PHE A 10 34.950 5.232 14.301 1.00 0.00 C ATOM 155 CD1 PHE A 10 33.688 5.751 14.003 1.00 0.00 C ATOM 156 CD2 PHE A 10 35.343 5.059 15.633 1.00 0.00 C ATOM 157 CE1 PHE A 10 32.812 6.099 15.039 1.00 0.00 C ATOM 158 CE2 PHE A 10 34.468 5.406 16.670 1.00 0.00 C ATOM 159 CZ PHE A 10 33.203 5.926 16.373 1.00 0.00 C ATOM 0 HA PHE A 10 35.792 2.821 13.917 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.907 5.176 13.435 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.612 5.376 12.270 1.00 0.00 H new ATOM 0 HD1 PHE A 10 33.388 5.884 12.974 1.00 0.00 H new ATOM 0 HD2 PHE A 10 36.320 4.658 15.861 1.00 0.00 H new ATOM 0 HE1 PHE A 10 31.836 6.500 14.810 1.00 0.00 H new ATOM 0 HE2 PHE A 10 34.769 5.272 17.698 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.528 6.194 17.172 1.00 0.00 H new ATOM 169 N SER A 11 34.774 3.019 10.818 1.00 0.00 N ATOM 170 CA SER A 11 33.620 2.662 9.948 1.00 0.00 C ATOM 171 C SER A 11 33.204 1.228 10.258 1.00 0.00 C ATOM 172 O SER A 11 32.035 0.919 10.368 1.00 0.00 O ATOM 173 CB SER A 11 34.027 2.774 8.478 1.00 0.00 C ATOM 174 OG SER A 11 35.088 1.866 8.215 1.00 0.00 O ATOM 0 H SER A 11 35.626 3.288 10.326 1.00 0.00 H new ATOM 0 HA SER A 11 32.788 3.341 10.136 1.00 0.00 H new ATOM 0 HB2 SER A 11 33.175 2.552 7.835 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.341 3.793 8.252 1.00 0.00 H new ATOM 0 HG SER A 11 35.351 1.934 7.273 1.00 0.00 H new ATOM 180 N ALA A 12 34.158 0.352 10.430 1.00 0.00 N ATOM 181 CA ALA A 12 33.820 -1.058 10.768 1.00 0.00 C ATOM 182 C ALA A 12 33.705 -1.161 12.277 1.00 0.00 C ATOM 183 O ALA A 12 32.915 -1.916 12.799 1.00 0.00 O ATOM 184 CB ALA A 12 34.921 -1.999 10.287 1.00 0.00 C ATOM 0 H ALA A 12 35.155 0.553 10.351 1.00 0.00 H new ATOM 0 HA ALA A 12 32.885 -1.339 10.283 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.659 -3.026 10.542 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.030 -1.910 9.206 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.862 -1.735 10.769 1.00 0.00 H new ATOM 190 N GLY A 13 34.479 -0.389 12.990 1.00 0.00 N ATOM 191 CA GLY A 13 34.394 -0.430 14.473 1.00 0.00 C ATOM 192 C GLY A 13 32.926 -0.314 14.871 1.00 0.00 C ATOM 193 O GLY A 13 32.443 -1.036 15.716 1.00 0.00 O ATOM 0 H GLY A 13 35.163 0.265 12.610 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.818 -1.360 14.852 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.971 0.385 14.909 1.00 0.00 H new ATOM 197 N LYS A 14 32.210 0.574 14.233 1.00 0.00 N ATOM 198 CA LYS A 14 30.761 0.734 14.544 1.00 0.00 C ATOM 199 C LYS A 14 30.063 -0.607 14.309 1.00 0.00 C ATOM 200 O LYS A 14 29.302 -1.081 15.128 1.00 0.00 O ATOM 201 CB LYS A 14 30.154 1.792 13.619 1.00 0.00 C ATOM 202 CG LYS A 14 30.548 3.187 14.108 1.00 0.00 C ATOM 203 CD LYS A 14 30.293 4.204 12.996 1.00 0.00 C ATOM 204 CE LYS A 14 28.828 4.126 12.554 1.00 0.00 C ATOM 205 NZ LYS A 14 27.953 3.969 13.750 1.00 0.00 N ATOM 0 H LYS A 14 32.568 1.196 13.508 1.00 0.00 H new ATOM 0 HA LYS A 14 30.633 1.048 15.580 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.504 1.641 12.598 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.068 1.695 13.601 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.972 3.450 14.995 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.600 3.201 14.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.524 5.209 13.349 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.950 4.005 12.149 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.554 5.028 12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.687 3.285 11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.022 4.391 13.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 27.837 2.958 13.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.388 4.448 14.564 1.00 0.00 H new ATOM 219 N ALA A 15 30.332 -1.221 13.190 1.00 0.00 N ATOM 220 CA ALA A 15 29.706 -2.535 12.878 1.00 0.00 C ATOM 221 C ALA A 15 30.067 -3.537 13.959 1.00 0.00 C ATOM 222 O ALA A 15 29.257 -4.349 14.358 1.00 0.00 O ATOM 223 CB ALA A 15 30.241 -3.062 11.554 1.00 0.00 C ATOM 0 H ALA A 15 30.964 -0.865 12.473 1.00 0.00 H new ATOM 0 HA ALA A 15 28.626 -2.403 12.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.779 -4.024 11.332 1.00 0.00 H new ATOM 0 HB2 ALA A 15 30.006 -2.354 10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.322 -3.186 11.622 1.00 0.00 H new ATOM 229 N ILE A 16 31.274 -3.494 14.453 1.00 0.00 N ATOM 230 CA ILE A 16 31.635 -4.465 15.514 1.00 0.00 C ATOM 231 C ILE A 16 30.984 -3.968 16.797 1.00 0.00 C ATOM 232 O ILE A 16 30.609 -4.734 17.668 1.00 0.00 O ATOM 233 CB ILE A 16 33.166 -4.531 15.687 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.798 -5.339 14.538 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.510 -5.209 17.022 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.907 -4.475 13.280 1.00 0.00 C ATOM 0 H ILE A 16 32.008 -2.843 14.174 1.00 0.00 H new ATOM 0 HA ILE A 16 31.292 -5.467 15.258 1.00 0.00 H new ATOM 0 HB ILE A 16 33.561 -3.515 15.675 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.787 -5.691 14.833 1.00 0.00 H new ATOM 0 HG13 ILE A 16 33.194 -6.222 14.330 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.593 -5.253 17.139 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.079 -4.636 17.843 1.00 0.00 H new ATOM 0 HG23 ILE A 16 33.102 -6.220 17.032 1.00 0.00 H new ATOM 0 HD11 ILE A 16 34.355 -5.058 12.476 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.913 -4.145 12.978 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.530 -3.606 13.489 1.00 0.00 H new ATOM 248 N HIS A 17 30.811 -2.682 16.900 1.00 0.00 N ATOM 249 CA HIS A 17 30.150 -2.129 18.106 1.00 0.00 C ATOM 250 C HIS A 17 28.662 -2.487 18.015 1.00 0.00 C ATOM 251 O HIS A 17 27.914 -2.340 18.959 1.00 0.00 O ATOM 252 CB HIS A 17 30.370 -0.596 18.175 1.00 0.00 C ATOM 253 CG HIS A 17 29.068 0.149 18.032 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.606 0.619 16.812 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.112 0.485 18.952 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.420 1.209 17.028 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.073 1.156 18.316 1.00 0.00 N ATOM 0 H HIS A 17 31.098 -1.994 16.203 1.00 0.00 H new ATOM 0 HA HIS A 17 30.572 -2.550 19.019 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.838 -0.336 19.124 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.056 -0.289 17.386 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.081 0.532 15.914 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.157 0.263 20.008 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.821 1.669 16.256 1.00 0.00 H new ATOM 266 N ARG A 18 28.238 -2.966 16.878 1.00 0.00 N ATOM 267 CA ARG A 18 26.811 -3.358 16.712 1.00 0.00 C ATOM 268 C ARG A 18 26.691 -4.844 17.006 1.00 0.00 C ATOM 269 O ARG A 18 25.653 -5.331 17.401 1.00 0.00 O ATOM 270 CB ARG A 18 26.355 -3.059 15.289 1.00 0.00 C ATOM 271 CG ARG A 18 26.109 -1.556 15.162 1.00 0.00 C ATOM 272 CD ARG A 18 25.821 -1.189 13.706 1.00 0.00 C ATOM 273 NE ARG A 18 24.994 -2.255 13.078 1.00 0.00 N ATOM 274 CZ ARG A 18 24.593 -2.125 11.843 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.879 -3.065 11.286 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.904 -1.054 11.166 1.00 0.00 N ATOM 0 H ARG A 18 28.822 -3.103 16.053 1.00 0.00 H new ATOM 0 HA ARG A 18 26.179 -2.793 17.397 1.00 0.00 H new ATOM 0 HB2 ARG A 18 27.112 -3.380 14.574 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.444 -3.612 15.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.269 -1.263 15.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.980 -1.006 15.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.299 -0.233 13.657 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.756 -1.070 13.158 1.00 0.00 H new ATOM 0 HE ARG A 18 24.741 -3.086 13.612 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.634 -3.901 11.816 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.566 -2.963 10.321 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.460 -0.319 11.602 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.591 -0.952 10.201 1.00 0.00 H new ATOM 290 N LEU A 19 27.763 -5.559 16.847 1.00 0.00 N ATOM 291 CA LEU A 19 27.735 -7.007 17.153 1.00 0.00 C ATOM 292 C LEU A 19 27.504 -7.138 18.663 1.00 0.00 C ATOM 293 O LEU A 19 26.768 -7.986 19.128 1.00 0.00 O ATOM 294 CB LEU A 19 29.085 -7.625 16.714 1.00 0.00 C ATOM 295 CG LEU A 19 29.482 -8.844 17.567 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.442 -9.960 17.419 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.838 -9.362 17.082 1.00 0.00 C ATOM 0 H LEU A 19 28.659 -5.201 16.517 1.00 0.00 H new ATOM 0 HA LEU A 19 26.942 -7.536 16.623 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.021 -7.923 15.668 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.866 -6.868 16.782 1.00 0.00 H new ATOM 0 HG LEU A 19 29.537 -8.546 18.614 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.736 -10.815 18.028 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.469 -9.597 17.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.380 -10.263 16.374 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.132 -10.226 17.678 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.763 -9.652 16.034 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.587 -8.577 17.188 1.00 0.00 H new ATOM 309 N ILE A 20 28.122 -6.279 19.427 1.00 0.00 N ATOM 310 CA ILE A 20 27.935 -6.328 20.914 1.00 0.00 C ATOM 311 C ILE A 20 26.497 -5.909 21.221 1.00 0.00 C ATOM 312 O ILE A 20 25.786 -6.570 21.952 1.00 0.00 O ATOM 313 CB ILE A 20 28.975 -5.389 21.621 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.292 -4.353 22.548 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.766 -4.637 20.558 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.346 -3.494 23.249 1.00 0.00 C ATOM 0 H ILE A 20 28.747 -5.546 19.092 1.00 0.00 H new ATOM 0 HA ILE A 20 28.106 -7.336 21.293 1.00 0.00 H new ATOM 0 HB ILE A 20 29.624 -6.016 22.232 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.624 -3.718 21.966 1.00 0.00 H new ATOM 0 HG13 ILE A 20 27.679 -4.866 23.289 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.491 -3.982 21.040 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.289 -5.350 19.921 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.085 -4.040 19.952 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.853 -2.770 23.897 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.997 -4.132 23.847 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.941 -2.967 22.503 1.00 0.00 H new ATOM 328 N ARG A 21 26.069 -4.812 20.668 1.00 0.00 N ATOM 329 CA ARG A 21 24.685 -4.350 20.930 1.00 0.00 C ATOM 330 C ARG A 21 23.727 -5.470 20.554 1.00 0.00 C ATOM 331 O ARG A 21 22.768 -5.749 21.245 1.00 0.00 O ATOM 332 CB ARG A 21 24.389 -3.108 20.097 1.00 0.00 C ATOM 333 CG ARG A 21 25.251 -1.957 20.606 1.00 0.00 C ATOM 334 CD ARG A 21 25.116 -0.765 19.665 1.00 0.00 C ATOM 335 NE ARG A 21 23.673 -0.498 19.404 1.00 0.00 N ATOM 336 CZ ARG A 21 23.324 0.442 18.568 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.060 0.667 18.330 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.238 1.158 17.972 1.00 0.00 N ATOM 0 H ARG A 21 26.618 -4.217 20.047 1.00 0.00 H new ATOM 0 HA ARG A 21 24.566 -4.097 21.983 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.599 -3.300 19.045 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.333 -2.849 20.169 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.943 -1.676 21.613 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.294 -2.269 20.667 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.586 0.115 20.106 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.635 -0.967 18.728 1.00 0.00 H new ATOM 0 HE ARG A 21 22.958 -1.050 19.879 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.346 0.108 18.797 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.787 1.401 17.677 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.225 0.983 18.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.965 1.892 17.319 1.00 0.00 H new ATOM 352 N ARG A 22 24.000 -6.130 19.469 1.00 0.00 N ATOM 353 CA ARG A 22 23.128 -7.257 19.050 1.00 0.00 C ATOM 354 C ARG A 22 23.353 -8.414 20.021 1.00 0.00 C ATOM 355 O ARG A 22 22.595 -9.362 20.067 1.00 0.00 O ATOM 356 CB ARG A 22 23.495 -7.696 17.631 1.00 0.00 C ATOM 357 CG ARG A 22 23.002 -6.647 16.632 1.00 0.00 C ATOM 358 CD ARG A 22 23.662 -6.883 15.276 1.00 0.00 C ATOM 359 NE ARG A 22 23.219 -8.198 14.731 1.00 0.00 N ATOM 360 CZ ARG A 22 23.819 -8.711 13.692 1.00 0.00 C ATOM 361 NH1 ARG A 22 23.428 -9.861 13.216 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.811 -8.075 13.129 1.00 0.00 N ATOM 0 H ARG A 22 24.790 -5.938 18.853 1.00 0.00 H new ATOM 0 HA ARG A 22 22.082 -6.950 19.060 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.575 -7.818 17.544 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.046 -8.664 17.410 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.918 -6.703 16.535 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.238 -5.646 16.994 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.396 -6.083 14.586 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.747 -6.867 15.380 1.00 0.00 H new ATOM 0 HE ARG A 22 22.446 -8.697 15.171 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.654 -10.358 13.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.896 -10.263 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.118 -7.176 13.501 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.279 -8.477 12.317 1.00 0.00 H new ATOM 376 N ARG A 23 24.405 -8.335 20.801 1.00 0.00 N ATOM 377 CA ARG A 23 24.712 -9.417 21.785 1.00 0.00 C ATOM 378 C ARG A 23 24.335 -8.965 23.199 1.00 0.00 C ATOM 379 O ARG A 23 24.919 -9.405 24.166 1.00 0.00 O ATOM 380 CB ARG A 23 26.215 -9.733 21.747 1.00 0.00 C ATOM 381 CG ARG A 23 26.478 -11.121 22.376 1.00 0.00 C ATOM 382 CD ARG A 23 26.434 -12.205 21.291 1.00 0.00 C ATOM 383 NE ARG A 23 26.217 -13.532 21.928 1.00 0.00 N ATOM 384 CZ ARG A 23 25.817 -14.545 21.207 1.00 0.00 C ATOM 385 NH1 ARG A 23 25.618 -15.705 21.769 1.00 0.00 N ATOM 386 NH2 ARG A 23 25.622 -14.398 19.925 1.00 0.00 N ATOM 0 H ARG A 23 25.068 -7.560 20.796 1.00 0.00 H new ATOM 0 HA ARG A 23 24.137 -10.305 21.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.573 -9.717 20.717 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.770 -8.967 22.289 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.450 -11.128 22.869 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.731 -11.330 23.141 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.633 -11.994 20.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.366 -12.208 20.726 1.00 0.00 H new ATOM 0 HE ARG A 23 26.381 -13.651 22.928 1.00 0.00 H new ATOM 0 HH11 ARG A 23 25.775 -15.820 22.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 25.306 -16.497 21.207 1.00 0.00 H new ATOM 0 HH21 ARG A 23 25.782 -13.492 19.485 1.00 0.00 H new ATOM 0 HH22 ARG A 23 25.310 -15.190 19.363 1.00 0.00 H new