USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -133:sc= 1.15 USER MOD Set 1.2: A 19 CYS SG : rot 141:sc= 1.04 USER MOD Set 1.3: A 23 TYR OH : rot -5:sc= -2.13 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.01 K(o=-13,f=-15) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -9.63! C(o=-13!,f=-18!) USER MOD Single : A 17 THR OG1 : rot -10:sc= 0.539! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 83:sc= 0.736 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.218 K(o=-0.22,f=-2.8!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.017 13.587 0.878 1.00 0.00 N ATOM 143 CA PRO A 14 0.442 12.212 0.600 1.00 0.00 C ATOM 144 C PRO A 14 0.479 11.351 1.858 1.00 0.00 C ATOM 145 O PRO A 14 1.487 11.312 2.563 1.00 0.00 O ATOM 146 CB PRO A 14 1.851 12.385 0.028 1.00 0.00 C ATOM 147 CG PRO A 14 2.333 13.676 0.593 1.00 0.00 C ATOM 148 CD PRO A 14 1.118 14.552 0.720 1.00 0.00 C ATOM 0 HA PRO A 14 -0.246 11.701 -0.073 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.500 11.559 0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.836 12.411 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.808 13.525 1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.077 14.133 -0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.193 15.221 1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.980 15.178 -0.161 1.00 0.00 H new ATOM 156 N GLU A 15 -0.625 10.664 2.133 1.00 0.00 N ATOM 157 CA GLU A 15 -0.716 9.805 3.308 1.00 0.00 C ATOM 158 C GLU A 15 -1.487 8.527 2.988 1.00 0.00 C ATOM 159 O GLU A 15 -2.228 8.464 2.007 1.00 0.00 O ATOM 160 CB GLU A 15 -1.396 10.548 4.459 1.00 0.00 C ATOM 161 CG GLU A 15 -2.899 10.694 4.287 1.00 0.00 C ATOM 162 CD GLU A 15 -3.451 11.918 4.992 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.593 11.873 6.232 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.740 12.919 4.305 1.00 0.00 O ATOM 0 H GLU A 15 -1.468 10.685 1.559 1.00 0.00 H new ATOM 0 HA GLU A 15 0.296 9.534 3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.195 10.019 5.391 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.952 11.539 4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.135 10.754 3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.393 9.803 4.674 1.00 0.00 H new ATOM 171 N CYS A 16 -1.305 7.509 3.823 1.00 0.00 N ATOM 172 CA CYS A 16 -1.981 6.232 3.630 1.00 0.00 C ATOM 173 C CYS A 16 -3.105 6.052 4.647 1.00 0.00 C ATOM 174 O CYS A 16 -2.879 5.581 5.762 1.00 0.00 O ATOM 175 CB CYS A 16 -0.982 5.079 3.750 1.00 0.00 C ATOM 176 SG CYS A 16 -1.407 3.619 2.747 1.00 0.00 S ATOM 0 H CYS A 16 -0.695 7.544 4.640 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.415 6.227 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.005 5.435 3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.912 4.780 4.796 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.290 2.546 3.471 1.00 0.00 H new ATOM 181 N THR A 17 -4.317 6.431 4.254 1.00 0.00 N ATOM 182 CA THR A 17 -5.476 6.313 5.130 1.00 0.00 C ATOM 183 C THR A 17 -5.750 4.857 5.486 1.00 0.00 C ATOM 184 O THR A 17 -6.542 4.565 6.383 1.00 0.00 O ATOM 185 CB THR A 17 -6.735 6.917 4.480 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.888 6.616 5.273 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.928 6.377 3.070 1.00 0.00 C ATOM 0 H THR A 17 -4.521 6.822 3.335 1.00 0.00 H new ATOM 0 HA THR A 17 -5.243 6.868 6.039 1.00 0.00 H new ATOM 0 HB THR A 17 -6.605 7.998 4.424 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.650 5.960 5.961 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.823 6.818 2.631 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.061 6.633 2.461 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.038 5.293 3.107 1.00 0.00 H new ATOM 195 N LEU A 18 -5.090 3.946 4.779 1.00 0.00 N ATOM 196 CA LEU A 18 -5.263 2.517 5.022 1.00 0.00 C ATOM 197 C LEU A 18 -4.286 2.024 6.084 1.00 0.00 C ATOM 198 O LEU A 18 -4.638 1.206 6.935 1.00 0.00 O ATOM 199 CB LEU A 18 -5.063 1.732 3.724 1.00 0.00 C ATOM 200 CG LEU A 18 -4.726 0.249 3.883 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.973 -0.548 4.232 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.084 -0.291 2.613 1.00 0.00 C ATOM 0 H LEU A 18 -4.431 4.171 4.034 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.278 2.354 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.972 1.816 3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.264 2.207 3.155 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.013 0.144 4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.713 -1.601 4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.391 -0.178 5.168 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.710 -0.437 3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.851 -1.348 2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.774 -0.173 1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.167 0.260 2.406 1.00 0.00 H new ATOM 214 N CYS A 19 -3.057 2.527 6.030 1.00 0.00 N ATOM 215 CA CYS A 19 -2.029 2.139 6.988 1.00 0.00 C ATOM 216 C CYS A 19 -1.704 3.292 7.934 1.00 0.00 C ATOM 217 O CYS A 19 -0.731 3.237 8.685 1.00 0.00 O ATOM 218 CB CYS A 19 -0.761 1.694 6.255 1.00 0.00 C ATOM 219 SG CYS A 19 -1.070 0.589 4.840 1.00 0.00 S ATOM 0 H CYS A 19 -2.749 3.204 5.332 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.412 1.306 7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.229 2.578 5.903 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.104 1.187 6.962 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.257 0.888 3.870 1.00 0.00 H new ATOM 224 N GLY A 20 -2.527 4.335 7.890 1.00 0.00 N ATOM 225 CA GLY A 20 -2.311 5.486 8.748 1.00 0.00 C ATOM 226 C GLY A 20 -0.875 5.972 8.716 1.00 0.00 C ATOM 227 O GLY A 20 -0.375 6.519 9.699 1.00 0.00 O ATOM 0 H GLY A 20 -3.339 4.404 7.276 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.972 6.295 8.438 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.581 5.228 9.772 1.00 0.00 H new ATOM 231 N VAL A 21 -0.209 5.770 7.584 1.00 0.00 N ATOM 232 CA VAL A 21 1.178 6.191 7.428 1.00 0.00 C ATOM 233 C VAL A 21 1.288 7.387 6.489 1.00 0.00 C ATOM 234 O VAL A 21 1.165 7.249 5.272 1.00 0.00 O ATOM 235 CB VAL A 21 2.055 5.045 6.886 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.488 5.516 6.692 1.00 0.00 C ATOM 237 CG2 VAL A 21 2.000 3.846 7.820 1.00 0.00 C ATOM 0 H VAL A 21 -0.607 5.317 6.761 1.00 0.00 H new ATOM 0 HA VAL A 21 1.535 6.476 8.418 1.00 0.00 H new ATOM 0 HB VAL A 21 1.665 4.738 5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.093 4.694 6.309 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.506 6.342 5.981 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.894 5.850 7.647 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.625 3.046 7.422 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.365 4.135 8.806 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.971 3.496 7.902 1.00 0.00 H new ATOM 247 N LYS A 22 1.520 8.563 7.063 1.00 0.00 N ATOM 248 CA LYS A 22 1.648 9.785 6.279 1.00 0.00 C ATOM 249 C LYS A 22 3.031 9.882 5.644 1.00 0.00 C ATOM 250 O LYS A 22 4.009 10.222 6.310 1.00 0.00 O ATOM 251 CB LYS A 22 1.393 11.010 7.160 1.00 0.00 C ATOM 252 CG LYS A 22 1.298 12.311 6.382 1.00 0.00 C ATOM 253 CD LYS A 22 1.577 13.513 7.268 1.00 0.00 C ATOM 254 CE LYS A 22 1.788 14.775 6.445 1.00 0.00 C ATOM 255 NZ LYS A 22 2.442 15.852 7.239 1.00 0.00 N ATOM 0 H LYS A 22 1.623 8.695 8.069 1.00 0.00 H new ATOM 0 HA LYS A 22 0.903 9.756 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.467 10.861 7.716 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.195 11.093 7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.009 12.294 5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.304 12.403 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.744 13.661 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.462 13.321 7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.401 14.542 5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.827 15.131 6.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.568 16.695 6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.845 16.092 8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.370 15.522 7.573 1.00 0.00 H new ATOM 269 N TYR A 23 3.106 9.582 4.352 1.00 0.00 N ATOM 270 CA TYR A 23 4.371 9.634 3.627 1.00 0.00 C ATOM 271 C TYR A 23 5.030 11.001 3.779 1.00 0.00 C ATOM 272 O TYR A 23 4.391 12.036 3.584 1.00 0.00 O ATOM 273 CB TYR A 23 4.147 9.325 2.146 1.00 0.00 C ATOM 274 CG TYR A 23 3.012 8.357 1.894 1.00 0.00 C ATOM 275 CD1 TYR A 23 2.958 7.134 2.550 1.00 0.00 C ATOM 276 CD2 TYR A 23 1.995 8.666 0.999 1.00 0.00 C ATOM 277 CE1 TYR A 23 1.925 6.246 2.323 1.00 0.00 C ATOM 278 CE2 TYR A 23 0.957 7.785 0.766 1.00 0.00 C ATOM 279 CZ TYR A 23 0.926 6.577 1.430 1.00 0.00 C ATOM 280 OH TYR A 23 -0.106 5.696 1.200 1.00 0.00 O ATOM 0 H TYR A 23 2.306 9.300 3.785 1.00 0.00 H new ATOM 0 HA TYR A 23 5.035 8.881 4.052 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.944 10.256 1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.065 8.913 1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.738 6.873 3.250 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.017 9.611 0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.899 5.299 2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.174 8.041 0.068 1.00 0.00 H new ATOM 0 HH TYR A 23 0.063 4.860 1.683 1.00 0.00 H new ATOM 290 N SER A 24 6.312 10.997 4.129 1.00 0.00 N ATOM 291 CA SER A 24 7.059 12.237 4.311 1.00 0.00 C ATOM 292 C SER A 24 7.172 13.000 2.995 1.00 0.00 C ATOM 293 O SER A 24 7.080 12.416 1.916 1.00 0.00 O ATOM 294 CB SER A 24 8.454 11.940 4.863 1.00 0.00 C ATOM 295 OG SER A 24 8.395 11.585 6.234 1.00 0.00 O ATOM 0 H SER A 24 6.855 10.149 4.292 1.00 0.00 H new ATOM 0 HA SER A 24 6.518 12.857 5.026 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.909 11.130 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.092 12.815 4.738 1.00 0.00 H new ATOM 0 HG SER A 24 9.299 11.398 6.563 1.00 0.00 H new ATOM 301 N ALA A 25 7.374 14.310 3.094 1.00 0.00 N ATOM 302 CA ALA A 25 7.502 15.155 1.912 1.00 0.00 C ATOM 303 C ALA A 25 8.345 14.473 0.839 1.00 0.00 C ATOM 304 O ALA A 25 8.219 14.776 -0.347 1.00 0.00 O ATOM 305 CB ALA A 25 8.109 16.498 2.288 1.00 0.00 C ATOM 0 H ALA A 25 7.453 14.809 3.980 1.00 0.00 H new ATOM 0 HA ALA A 25 6.505 15.320 1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.199 17.119 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.467 16.997 3.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.096 16.342 2.723 1.00 0.00 H new ATOM 311 N ARG A 26 9.204 13.552 1.264 1.00 0.00 N ATOM 312 CA ARG A 26 10.068 12.829 0.339 1.00 0.00 C ATOM 313 C ARG A 26 9.421 11.518 -0.097 1.00 0.00 C ATOM 314 O ARG A 26 9.226 11.276 -1.289 1.00 0.00 O ATOM 315 CB ARG A 26 11.425 12.550 0.988 1.00 0.00 C ATOM 316 CG ARG A 26 12.502 12.141 -0.003 1.00 0.00 C ATOM 317 CD ARG A 26 12.458 10.649 -0.290 1.00 0.00 C ATOM 318 NE ARG A 26 13.731 10.153 -0.805 1.00 0.00 N ATOM 319 CZ ARG A 26 13.999 8.864 -0.987 1.00 0.00 C ATOM 320 NH1 ARG A 26 13.086 7.947 -0.698 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.181 8.491 -1.460 1.00 0.00 N ATOM 0 H ARG A 26 9.320 13.289 2.243 1.00 0.00 H new ATOM 0 HA ARG A 26 10.216 13.452 -0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.754 13.442 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.308 11.761 1.730 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.372 12.695 -0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.482 12.408 0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.202 10.112 0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.669 10.442 -1.013 1.00 0.00 H new ATOM 0 HE ARG A 26 14.455 10.833 -1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.176 8.230 -0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.294 6.958 -0.839 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.885 9.194 -1.684 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.385 7.501 -1.599 1.00 0.00 H new ATOM 335 N LEU A 27 9.092 10.675 0.875 1.00 0.00 N ATOM 336 CA LEU A 27 8.468 9.387 0.592 1.00 0.00 C ATOM 337 C LEU A 27 7.354 9.537 -0.440 1.00 0.00 C ATOM 338 O LEU A 27 6.799 10.621 -0.615 1.00 0.00 O ATOM 339 CB LEU A 27 7.909 8.775 1.878 1.00 0.00 C ATOM 340 CG LEU A 27 7.461 7.316 1.787 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.611 6.432 1.330 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.921 6.840 3.128 1.00 0.00 C ATOM 0 H LEU A 27 9.247 10.860 1.866 1.00 0.00 H new ATOM 0 HA LEU A 27 9.230 8.724 0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.670 8.853 2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.059 9.376 2.203 1.00 0.00 H new ATOM 0 HG LEU A 27 6.661 7.247 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.273 5.397 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.953 6.759 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.432 6.506 2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.607 5.800 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.701 6.924 3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.068 7.455 3.416 1.00 0.00 H new ATOM 354 N SER A 28 7.032 8.440 -1.119 1.00 0.00 N ATOM 355 CA SER A 28 5.985 8.450 -2.134 1.00 0.00 C ATOM 356 C SER A 28 5.065 7.244 -1.977 1.00 0.00 C ATOM 357 O SER A 28 5.470 6.204 -1.457 1.00 0.00 O ATOM 358 CB SER A 28 6.603 8.456 -3.533 1.00 0.00 C ATOM 359 OG SER A 28 7.313 9.658 -3.773 1.00 0.00 O ATOM 0 H SER A 28 7.481 7.534 -0.985 1.00 0.00 H new ATOM 0 HA SER A 28 5.393 9.356 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.276 7.605 -3.640 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.819 8.338 -4.281 1.00 0.00 H new ATOM 0 HG SER A 28 7.699 9.635 -4.673 1.00 0.00 H new ATOM 365 N ILE A 29 3.824 7.391 -2.429 1.00 0.00 N ATOM 366 CA ILE A 29 2.846 6.315 -2.340 1.00 0.00 C ATOM 367 C ILE A 29 3.453 4.983 -2.769 1.00 0.00 C ATOM 368 O ILE A 29 3.181 3.943 -2.170 1.00 0.00 O ATOM 369 CB ILE A 29 1.608 6.605 -3.209 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.568 5.496 -3.041 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.008 6.747 -4.670 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.162 5.546 -1.716 1.00 0.00 C ATOM 0 H ILE A 29 3.472 8.246 -2.861 1.00 0.00 H new ATOM 0 HA ILE A 29 2.540 6.253 -1.296 1.00 0.00 H new ATOM 0 HB ILE A 29 1.164 7.545 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.159 5.566 -3.850 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.061 4.529 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.122 6.952 -5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.716 7.569 -4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.473 5.822 -5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.883 4.730 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.555 5.445 -0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.684 6.498 -1.624 1.00 0.00 H new ATOM 384 N ARG A 30 4.278 5.024 -3.810 1.00 0.00 N ATOM 385 CA ARG A 30 4.925 3.821 -4.319 1.00 0.00 C ATOM 386 C ARG A 30 5.845 3.210 -3.266 1.00 0.00 C ATOM 387 O ARG A 30 5.537 2.168 -2.688 1.00 0.00 O ATOM 388 CB ARG A 30 5.724 4.142 -5.584 1.00 0.00 C ATOM 389 CG ARG A 30 4.855 4.397 -6.805 1.00 0.00 C ATOM 390 CD ARG A 30 5.657 4.290 -8.092 1.00 0.00 C ATOM 391 NE ARG A 30 4.953 4.880 -9.227 1.00 0.00 N ATOM 392 CZ ARG A 30 4.891 6.188 -9.454 1.00 0.00 C ATOM 393 NH1 ARG A 30 5.488 7.036 -8.629 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.230 6.648 -10.509 1.00 0.00 N ATOM 0 H ARG A 30 4.514 5.877 -4.317 1.00 0.00 H new ATOM 0 HA ARG A 30 4.147 3.097 -4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.343 5.020 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.400 3.314 -5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.035 3.679 -6.825 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.409 5.389 -6.735 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.618 4.788 -7.963 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.868 3.241 -8.302 1.00 0.00 H new ATOM 0 HE ARG A 30 4.483 4.254 -9.881 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.997 6.685 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.439 8.039 -8.806 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.770 5.998 -11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.182 7.652 -10.683 1.00 0.00 H new ATOM 408 N ASP A 31 6.974 3.866 -3.022 1.00 0.00 N ATOM 409 CA ASP A 31 7.938 3.389 -2.037 1.00 0.00 C ATOM 410 C ASP A 31 7.229 2.758 -0.843 1.00 0.00 C ATOM 411 O ASP A 31 7.696 1.766 -0.283 1.00 0.00 O ATOM 412 CB ASP A 31 8.831 4.538 -1.567 1.00 0.00 C ATOM 413 CG ASP A 31 9.832 4.963 -2.624 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.651 4.117 -3.040 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.796 6.142 -3.034 1.00 0.00 O ATOM 0 H ASP A 31 7.244 4.730 -3.493 1.00 0.00 H new ATOM 0 HA ASP A 31 8.558 2.628 -2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.208 5.391 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.365 4.235 -0.666 1.00 0.00 H new ATOM 420 N HIS A 32 6.098 3.341 -0.458 1.00 0.00 N ATOM 421 CA HIS A 32 5.324 2.836 0.671 1.00 0.00 C ATOM 422 C HIS A 32 4.701 1.482 0.341 1.00 0.00 C ATOM 423 O HIS A 32 5.104 0.454 0.886 1.00 0.00 O ATOM 424 CB HIS A 32 4.230 3.834 1.053 1.00 0.00 C ATOM 425 CG HIS A 32 3.336 3.349 2.153 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.771 3.154 3.446 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.022 3.023 2.146 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.765 2.726 4.187 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.692 2.639 3.423 1.00 0.00 N ATOM 0 H HIS A 32 5.697 4.163 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 32 6.001 2.708 1.516 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.695 4.771 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.625 4.052 0.173 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.722 3.315 3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.357 3.058 1.295 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.812 2.488 5.239 1.00 0.00 H new ATOM 437 N ILE A 33 3.718 1.491 -0.553 1.00 0.00 N ATOM 438 CA ILE A 33 3.041 0.264 -0.955 1.00 0.00 C ATOM 439 C ILE A 33 4.046 -0.826 -1.314 1.00 0.00 C ATOM 440 O ILE A 33 3.715 -2.012 -1.321 1.00 0.00 O ATOM 441 CB ILE A 33 2.110 0.504 -2.158 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.926 0.877 -3.397 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.098 1.593 -1.835 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.089 1.032 -4.648 1.00 0.00 C ATOM 0 H ILE A 33 3.373 2.334 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 33 2.444 -0.061 -0.103 1.00 0.00 H new ATOM 0 HB ILE A 33 1.568 -0.418 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.455 1.810 -3.206 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.682 0.111 -3.568 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.447 1.751 -2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.498 1.289 -0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.623 2.520 -1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.733 1.297 -5.486 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.580 0.093 -4.864 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.350 1.819 -4.496 1.00 0.00 H new ATOM 456 N PHE A 34 5.275 -0.416 -1.610 1.00 0.00 N ATOM 457 CA PHE A 34 6.329 -1.357 -1.968 1.00 0.00 C ATOM 458 C PHE A 34 7.151 -1.746 -0.743 1.00 0.00 C ATOM 459 O PHE A 34 8.342 -2.041 -0.848 1.00 0.00 O ATOM 460 CB PHE A 34 7.241 -0.752 -3.037 1.00 0.00 C ATOM 461 CG PHE A 34 6.702 -0.886 -4.432 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.765 -2.099 -5.099 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.132 0.199 -5.077 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.270 -2.226 -6.383 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.635 0.079 -6.361 1.00 0.00 C ATOM 466 CZ PHE A 34 5.703 -1.136 -7.014 1.00 0.00 C ATOM 0 H PHE A 34 5.565 0.562 -1.609 1.00 0.00 H new ATOM 0 HA PHE A 34 5.858 -2.255 -2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.395 0.304 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.217 -1.234 -2.986 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.206 -2.955 -4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.075 1.151 -4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.326 -3.177 -6.893 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.194 0.934 -6.853 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.313 -1.234 -8.017 1.00 0.00 H new ATOM 476 N SER A 35 6.506 -1.744 0.420 1.00 0.00 N ATOM 477 CA SER A 35 7.178 -2.092 1.667 1.00 0.00 C ATOM 478 C SER A 35 6.317 -3.035 2.502 1.00 0.00 C ATOM 479 O SER A 35 5.148 -2.755 2.769 1.00 0.00 O ATOM 480 CB SER A 35 7.497 -0.829 2.468 1.00 0.00 C ATOM 481 OG SER A 35 8.482 -0.047 1.816 1.00 0.00 O ATOM 0 H SER A 35 5.520 -1.505 0.524 1.00 0.00 H new ATOM 0 HA SER A 35 8.110 -2.601 1.420 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.590 -0.240 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.847 -1.104 3.463 1.00 0.00 H new ATOM 0 HG SER A 35 8.057 0.511 1.132 1.00 0.00 H new ATOM 487 N LYS A 36 6.904 -4.154 2.913 1.00 0.00 N ATOM 488 CA LYS A 36 6.193 -5.139 3.720 1.00 0.00 C ATOM 489 C LYS A 36 5.207 -4.460 4.665 1.00 0.00 C ATOM 490 O LYS A 36 4.025 -4.800 4.691 1.00 0.00 O ATOM 491 CB LYS A 36 7.186 -5.983 4.523 1.00 0.00 C ATOM 492 CG LYS A 36 6.689 -7.387 4.822 1.00 0.00 C ATOM 493 CD LYS A 36 7.246 -7.907 6.136 1.00 0.00 C ATOM 494 CE LYS A 36 6.332 -7.566 7.303 1.00 0.00 C ATOM 495 NZ LYS A 36 5.159 -8.481 7.375 1.00 0.00 N ATOM 0 H LYS A 36 7.870 -4.402 2.701 1.00 0.00 H new ATOM 0 HA LYS A 36 5.634 -5.788 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.124 -6.048 3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.404 -5.476 5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.600 -7.388 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.979 -8.057 4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.373 -8.988 6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.233 -7.479 6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.895 -7.624 8.234 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.985 -6.538 7.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.561 -8.216 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.607 -8.407 6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.489 -9.460 7.495 1.00 0.00 H new ATOM 509 N GLN A 37 5.701 -3.498 5.437 1.00 0.00 N ATOM 510 CA GLN A 37 4.862 -2.771 6.382 1.00 0.00 C ATOM 511 C GLN A 37 3.470 -2.534 5.805 1.00 0.00 C ATOM 512 O GLN A 37 2.462 -2.851 6.437 1.00 0.00 O ATOM 513 CB GLN A 37 5.509 -1.434 6.748 1.00 0.00 C ATOM 514 CG GLN A 37 6.640 -1.561 7.756 1.00 0.00 C ATOM 515 CD GLN A 37 6.139 -1.774 9.171 1.00 0.00 C ATOM 516 OE1 GLN A 37 5.001 -2.194 9.382 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.989 -1.485 10.150 1.00 0.00 N ATOM 0 H GLN A 37 6.678 -3.204 5.427 1.00 0.00 H new ATOM 0 HA GLN A 37 4.764 -3.378 7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.892 -0.965 5.842 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.746 -0.769 7.153 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.282 -2.395 7.473 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.254 -0.661 7.723 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.923 -1.139 9.929 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.708 -1.609 11.123 1.00 0.00 H new ATOM 526 N HIS A 38 3.422 -1.976 4.599 1.00 0.00 N ATOM 527 CA HIS A 38 2.154 -1.697 3.936 1.00 0.00 C ATOM 528 C HIS A 38 1.536 -2.978 3.383 1.00 0.00 C ATOM 529 O HIS A 38 0.317 -3.149 3.401 1.00 0.00 O ATOM 530 CB HIS A 38 2.356 -0.686 2.807 1.00 0.00 C ATOM 531 CG HIS A 38 1.199 -0.608 1.859 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.322 0.456 1.829 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.778 -1.468 0.902 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.590 0.246 0.896 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.335 -0.915 0.318 1.00 0.00 N ATOM 0 H HIS A 38 4.247 -1.708 4.062 1.00 0.00 H new ATOM 0 HA HIS A 38 1.472 -1.275 4.674 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.528 0.300 3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.255 -0.951 2.250 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.233 -2.413 0.646 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.405 0.910 0.648 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.877 -1.332 -0.439 1.00 0.00 H new ATOM 543 N ILE A 39 2.386 -3.874 2.893 1.00 0.00 N ATOM 544 CA ILE A 39 1.923 -5.140 2.336 1.00 0.00 C ATOM 545 C ILE A 39 0.982 -5.854 3.300 1.00 0.00 C ATOM 546 O ILE A 39 -0.127 -6.239 2.931 1.00 0.00 O ATOM 547 CB ILE A 39 3.103 -6.072 2.002 1.00 0.00 C ATOM 548 CG1 ILE A 39 4.070 -5.382 1.038 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.594 -7.376 1.406 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.488 -5.149 -0.338 1.00 0.00 C ATOM 0 H ILE A 39 3.398 -3.747 2.870 1.00 0.00 H new ATOM 0 HA ILE A 39 1.386 -4.903 1.418 1.00 0.00 H new ATOM 0 HB ILE A 39 3.639 -6.300 2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.372 -4.425 1.463 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.971 -5.988 0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.439 -8.025 1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.940 -7.873 2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.038 -7.166 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.229 -4.656 -0.968 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.212 -6.105 -0.783 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.603 -4.517 -0.257 1.00 0.00 H new ATOM 562 N SER A 40 1.432 -6.026 4.539 1.00 0.00 N ATOM 563 CA SER A 40 0.631 -6.695 5.557 1.00 0.00 C ATOM 564 C SER A 40 -0.800 -6.167 5.557 1.00 0.00 C ATOM 565 O SER A 40 -1.754 -6.924 5.378 1.00 0.00 O ATOM 566 CB SER A 40 1.258 -6.501 6.939 1.00 0.00 C ATOM 567 OG SER A 40 0.580 -7.267 7.919 1.00 0.00 O ATOM 0 H SER A 40 2.347 -5.711 4.862 1.00 0.00 H new ATOM 0 HA SER A 40 0.607 -7.759 5.323 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.308 -6.791 6.909 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.226 -5.446 7.211 1.00 0.00 H new ATOM 0 HG SER A 40 1.001 -7.127 8.793 1.00 0.00 H new ATOM 573 N LYS A 41 -0.942 -4.861 5.758 1.00 0.00 N ATOM 574 CA LYS A 41 -2.255 -4.228 5.780 1.00 0.00 C ATOM 575 C LYS A 41 -3.072 -4.627 4.555 1.00 0.00 C ATOM 576 O LYS A 41 -4.255 -4.948 4.664 1.00 0.00 O ATOM 577 CB LYS A 41 -2.109 -2.706 5.836 1.00 0.00 C ATOM 578 CG LYS A 41 -3.313 -2.001 6.437 1.00 0.00 C ATOM 579 CD LYS A 41 -3.392 -2.213 7.939 1.00 0.00 C ATOM 580 CE LYS A 41 -4.827 -2.142 8.438 1.00 0.00 C ATOM 581 NZ LYS A 41 -4.936 -2.534 9.870 1.00 0.00 N ATOM 0 H LYS A 41 -0.163 -4.220 5.908 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.781 -4.569 6.672 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.223 -2.456 6.420 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.943 -2.328 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.255 -0.934 6.222 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.224 -2.372 5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.965 -3.183 8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.792 -1.458 8.446 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.207 -1.128 8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.455 -2.797 7.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.929 -2.473 10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.598 -3.510 9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.357 -1.894 10.450 1.00 0.00 H new ATOM 595 N VAL A 42 -2.432 -4.605 3.390 1.00 0.00 N ATOM 596 CA VAL A 42 -3.099 -4.966 2.145 1.00 0.00 C ATOM 597 C VAL A 42 -3.591 -6.409 2.184 1.00 0.00 C ATOM 598 O VAL A 42 -4.584 -6.754 1.543 1.00 0.00 O ATOM 599 CB VAL A 42 -2.163 -4.787 0.935 1.00 0.00 C ATOM 600 CG1 VAL A 42 -2.888 -5.135 -0.356 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.622 -3.366 0.887 1.00 0.00 C ATOM 0 H VAL A 42 -1.453 -4.341 3.283 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.953 -4.297 2.037 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.320 -5.469 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.211 -5.003 -1.200 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.222 -6.172 -0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.751 -4.480 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.962 -3.257 0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.451 -2.664 0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.064 -3.158 1.800 1.00 0.00 H new