USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0535 X(o=-0.054,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 92:sc= 0.152 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.693 K(o=0.69,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 36 HIS : no HD1:sc= -0.0232 X(o=-0.023,f=-0.19) USER MOD Single : A 37 CYS SG : rot 36:sc= -0.176 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.000282 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.318 -3.993 -7.129 1.00 0.00 N ATOM 224 CA LYS A 17 5.931 -4.328 -7.432 1.00 0.00 C ATOM 225 C LYS A 17 5.378 -5.318 -6.413 1.00 0.00 C ATOM 226 O LYS A 17 4.264 -5.154 -5.915 1.00 0.00 O ATOM 227 CB LYS A 17 5.825 -4.914 -8.841 1.00 0.00 C ATOM 228 CG LYS A 17 4.543 -4.537 -9.564 1.00 0.00 C ATOM 229 CD LYS A 17 4.505 -3.054 -9.898 1.00 0.00 C ATOM 230 CE LYS A 17 3.196 -2.664 -10.565 1.00 0.00 C ATOM 231 NZ LYS A 17 2.651 -1.391 -10.019 1.00 0.00 N ATOM 0 HA LYS A 17 5.340 -3.414 -7.381 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.677 -4.576 -9.431 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.891 -6.000 -8.779 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.457 -5.120 -10.481 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.685 -4.793 -8.942 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.637 -2.472 -8.986 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.337 -2.807 -10.557 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.353 -2.561 -11.639 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.466 -3.461 -10.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.758 -1.161 -10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.477 -1.497 -8.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.336 -0.625 -10.175 1.00 0.00 H new ATOM 245 N VAL A 18 6.164 -6.345 -6.108 1.00 0.00 N ATOM 246 CA VAL A 18 5.756 -7.361 -5.147 1.00 0.00 C ATOM 247 C VAL A 18 5.838 -6.829 -3.721 1.00 0.00 C ATOM 248 O VAL A 18 5.062 -7.228 -2.853 1.00 0.00 O ATOM 249 CB VAL A 18 6.626 -8.626 -5.261 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.071 -9.739 -4.387 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.725 -9.076 -6.711 1.00 0.00 C ATOM 0 H VAL A 18 7.088 -6.495 -6.513 1.00 0.00 H new ATOM 0 HA VAL A 18 4.723 -7.619 -5.379 1.00 0.00 H new ATOM 0 HB VAL A 18 7.629 -8.387 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.700 -10.624 -4.482 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.058 -9.413 -3.347 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.056 -9.979 -4.705 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.344 -9.971 -6.773 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.728 -9.297 -7.092 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.174 -8.283 -7.308 1.00 0.00 H new ATOM 261 N ALA A 19 6.781 -5.921 -3.488 1.00 0.00 N ATOM 262 CA ALA A 19 6.963 -5.330 -2.169 1.00 0.00 C ATOM 263 C ALA A 19 5.785 -4.431 -1.804 1.00 0.00 C ATOM 264 O ALA A 19 5.458 -4.262 -0.628 1.00 0.00 O ATOM 265 CB ALA A 19 8.265 -4.544 -2.119 1.00 0.00 C ATOM 0 H ALA A 19 7.430 -5.579 -4.196 1.00 0.00 H new ATOM 0 HA ALA A 19 7.011 -6.137 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.389 -4.108 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.101 -5.211 -2.329 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.239 -3.749 -2.865 1.00 0.00 H new ATOM 271 N GLN A 20 5.132 -3.878 -2.821 1.00 0.00 N ATOM 272 CA GLN A 20 3.982 -3.022 -2.610 1.00 0.00 C ATOM 273 C GLN A 20 2.725 -3.867 -2.621 1.00 0.00 C ATOM 274 O GLN A 20 1.703 -3.489 -2.051 1.00 0.00 O ATOM 275 CB GLN A 20 3.906 -1.944 -3.692 1.00 0.00 C ATOM 276 CG GLN A 20 3.254 -0.654 -3.222 1.00 0.00 C ATOM 277 CD GLN A 20 2.503 0.057 -4.331 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.868 1.161 -4.735 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.446 -0.575 -4.829 1.00 0.00 N ATOM 0 H GLN A 20 5.385 -4.011 -3.800 1.00 0.00 H new ATOM 0 HA GLN A 20 4.078 -2.524 -1.645 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.913 -1.724 -4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.348 -2.334 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.566 -0.875 -2.406 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.019 0.011 -2.822 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.180 -1.489 -4.464 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.901 -0.146 -5.577 1.00 0.00 H new ATOM 288 N GLY A 21 2.817 -5.024 -3.269 1.00 0.00 N ATOM 289 CA GLY A 21 1.689 -5.913 -3.334 1.00 0.00 C ATOM 290 C GLY A 21 1.429 -6.577 -2.002 1.00 0.00 C ATOM 291 O GLY A 21 0.284 -6.856 -1.639 1.00 0.00 O ATOM 0 H GLY A 21 3.655 -5.355 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.804 -5.357 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.868 -6.675 -4.093 1.00 0.00 H new ATOM 295 N LEU A 22 2.506 -6.814 -1.270 1.00 0.00 N ATOM 296 CA LEU A 22 2.425 -7.437 0.043 1.00 0.00 C ATOM 297 C LEU A 22 2.114 -6.391 1.107 1.00 0.00 C ATOM 298 O LEU A 22 1.300 -6.625 2.000 1.00 0.00 O ATOM 299 CB LEU A 22 3.735 -8.152 0.377 1.00 0.00 C ATOM 300 CG LEU A 22 4.973 -7.253 0.420 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.183 -6.698 1.822 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.203 -8.019 -0.043 1.00 0.00 C ATOM 0 H LEU A 22 3.454 -6.582 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 22 1.620 -8.172 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.627 -8.642 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.901 -8.937 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 22 4.814 -6.415 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.068 -6.061 1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.312 -6.113 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.320 -7.522 2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.074 -7.365 -0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.365 -8.876 0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.052 -8.365 -1.065 1.00 0.00 H new ATOM 314 N CYS A 23 2.760 -5.233 1.003 1.00 0.00 N ATOM 315 CA CYS A 23 2.537 -4.155 1.958 1.00 0.00 C ATOM 316 C CYS A 23 1.102 -3.643 1.862 1.00 0.00 C ATOM 317 O CYS A 23 0.482 -3.306 2.872 1.00 0.00 O ATOM 318 CB CYS A 23 3.520 -3.008 1.710 1.00 0.00 C ATOM 319 SG CYS A 23 4.504 -2.540 3.172 1.00 0.00 S ATOM 0 H CYS A 23 3.438 -5.019 0.271 1.00 0.00 H new ATOM 0 HA CYS A 23 2.702 -4.548 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.198 -3.293 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.964 -2.136 1.365 1.00 0.00 H new ATOM 324 N ILE A 24 0.582 -3.585 0.639 1.00 0.00 N ATOM 325 CA ILE A 24 -0.777 -3.111 0.409 1.00 0.00 C ATOM 326 C ILE A 24 -1.813 -4.115 0.910 1.00 0.00 C ATOM 327 O ILE A 24 -2.760 -3.742 1.601 1.00 0.00 O ATOM 328 CB ILE A 24 -1.032 -2.816 -1.085 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.399 -2.155 -1.273 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.940 -4.093 -1.909 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.574 -0.885 -0.469 1.00 0.00 C ATOM 0 H ILE A 24 1.082 -3.860 -0.207 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.881 -2.184 0.973 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.263 -2.127 -1.435 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.541 -1.929 -2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.178 -2.864 -0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.123 -3.863 -2.959 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.055 -4.525 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.686 -4.807 -1.559 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.566 -0.472 -0.652 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.464 -1.108 0.592 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.818 -0.159 -0.767 1.00 0.00 H new ATOM 343 N SER A 25 -1.631 -5.385 0.558 1.00 0.00 N ATOM 344 CA SER A 25 -2.558 -6.433 0.974 1.00 0.00 C ATOM 345 C SER A 25 -2.499 -6.649 2.484 1.00 0.00 C ATOM 346 O SER A 25 -3.526 -6.652 3.164 1.00 0.00 O ATOM 347 CB SER A 25 -2.241 -7.742 0.250 1.00 0.00 C ATOM 348 OG SER A 25 -3.390 -8.565 0.155 1.00 0.00 O ATOM 0 H SER A 25 -0.852 -5.713 -0.013 1.00 0.00 H new ATOM 0 HA SER A 25 -3.566 -6.113 0.710 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.861 -7.526 -0.749 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.452 -8.274 0.783 1.00 0.00 H new ATOM 0 HG SER A 25 -3.160 -9.395 -0.314 1.00 0.00 H new ATOM 354 N SER A 26 -1.288 -6.827 3.003 1.00 0.00 N ATOM 355 CA SER A 26 -1.087 -7.045 4.433 1.00 0.00 C ATOM 356 C SER A 26 -1.767 -5.955 5.256 1.00 0.00 C ATOM 357 O SER A 26 -2.392 -6.235 6.279 1.00 0.00 O ATOM 358 CB SER A 26 0.406 -7.088 4.757 1.00 0.00 C ATOM 359 OG SER A 26 0.978 -8.326 4.371 1.00 0.00 O ATOM 0 H SER A 26 -0.429 -6.825 2.454 1.00 0.00 H new ATOM 0 HA SER A 26 -1.538 -8.002 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.916 -6.273 4.244 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.554 -6.934 5.826 1.00 0.00 H new ATOM 0 HG SER A 26 1.334 -8.252 3.461 1.00 0.00 H new ATOM 365 N CYS A 27 -1.641 -4.711 4.805 1.00 0.00 N ATOM 366 CA CYS A 27 -2.246 -3.583 5.505 1.00 0.00 C ATOM 367 C CYS A 27 -3.705 -3.392 5.094 1.00 0.00 C ATOM 368 O CYS A 27 -4.448 -2.659 5.746 1.00 0.00 O ATOM 369 CB CYS A 27 -1.451 -2.304 5.234 1.00 0.00 C ATOM 370 SG CYS A 27 -0.077 -2.029 6.400 1.00 0.00 S ATOM 0 H CYS A 27 -1.127 -4.459 3.961 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.222 -3.800 6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.052 -2.343 4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.128 -1.451 5.277 1.00 0.00 H new ATOM 375 N LYS A 28 -4.113 -4.055 4.014 1.00 0.00 N ATOM 376 CA LYS A 28 -5.485 -3.954 3.530 1.00 0.00 C ATOM 377 C LYS A 28 -6.425 -4.799 4.386 1.00 0.00 C ATOM 378 O LYS A 28 -7.621 -4.520 4.470 1.00 0.00 O ATOM 379 CB LYS A 28 -5.568 -4.397 2.066 1.00 0.00 C ATOM 380 CG LYS A 28 -5.893 -3.264 1.106 1.00 0.00 C ATOM 381 CD LYS A 28 -5.457 -3.593 -0.313 1.00 0.00 C ATOM 382 CE LYS A 28 -6.592 -4.198 -1.123 1.00 0.00 C ATOM 383 NZ LYS A 28 -7.105 -3.253 -2.153 1.00 0.00 N ATOM 0 H LYS A 28 -3.513 -4.666 3.460 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.795 -2.911 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.618 -4.846 1.776 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.329 -5.172 1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.965 -3.068 1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.398 -2.351 1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.102 -2.687 -0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.619 -4.289 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.245 -5.110 -1.608 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.404 -4.482 -0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.878 -3.704 -2.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.459 -2.392 -1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.337 -3.002 -2.807 1.00 0.00 H new ATOM 397 N PHE A 29 -5.876 -5.833 5.019 1.00 0.00 N ATOM 398 CA PHE A 29 -6.663 -6.722 5.869 1.00 0.00 C ATOM 399 C PHE A 29 -7.525 -5.931 6.853 1.00 0.00 C ATOM 400 O PHE A 29 -8.673 -6.292 7.113 1.00 0.00 O ATOM 401 CB PHE A 29 -5.741 -7.677 6.633 1.00 0.00 C ATOM 402 CG PHE A 29 -5.962 -9.124 6.294 1.00 0.00 C ATOM 403 CD1 PHE A 29 -5.866 -9.563 4.983 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.265 -10.042 7.285 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.069 -10.893 4.668 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.469 -11.374 6.976 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.371 -11.800 5.666 1.00 0.00 C ATOM 0 H PHE A 29 -4.887 -6.076 4.959 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.326 -7.300 5.225 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.704 -7.416 6.420 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.891 -7.536 7.703 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.630 -8.858 4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.343 -9.714 8.311 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.992 -11.223 3.643 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.705 -12.081 7.758 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.530 -12.840 5.422 1.00 0.00 H new ATOM 417 N GLN A 30 -6.965 -4.856 7.398 1.00 0.00 N ATOM 418 CA GLN A 30 -7.688 -4.023 8.354 1.00 0.00 C ATOM 419 C GLN A 30 -8.750 -3.173 7.657 1.00 0.00 C ATOM 420 O GLN A 30 -9.672 -2.669 8.299 1.00 0.00 O ATOM 421 CB GLN A 30 -6.713 -3.127 9.128 1.00 0.00 C ATOM 422 CG GLN A 30 -6.193 -1.940 8.332 1.00 0.00 C ATOM 423 CD GLN A 30 -4.969 -1.305 8.965 1.00 0.00 C ATOM 424 OE1 GLN A 30 -5.056 -0.683 10.023 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.820 -1.458 8.316 1.00 0.00 N ATOM 0 H GLN A 30 -6.016 -4.541 7.195 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.194 -4.684 9.058 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.210 -2.759 10.026 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.866 -3.729 9.457 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.948 -2.265 7.321 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.981 -1.192 8.244 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.794 -1.982 7.441 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.964 -1.052 8.692 1.00 0.00 H new ATOM 434 N ASN A 31 -8.618 -3.018 6.341 1.00 0.00 N ATOM 435 CA ASN A 31 -9.570 -2.231 5.563 1.00 0.00 C ATOM 436 C ASN A 31 -9.522 -0.761 5.969 1.00 0.00 C ATOM 437 O ASN A 31 -10.532 -0.060 5.922 1.00 0.00 O ATOM 438 CB ASN A 31 -10.988 -2.780 5.743 1.00 0.00 C ATOM 439 CG ASN A 31 -11.690 -3.011 4.420 1.00 0.00 C ATOM 440 OD1 ASN A 31 -12.301 -2.098 3.861 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.608 -4.234 3.910 1.00 0.00 N ATOM 0 H ASN A 31 -7.862 -3.427 5.792 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.292 -2.306 4.512 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.944 -3.718 6.297 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.571 -2.082 6.344 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.061 -4.448 3.022 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.092 -4.960 4.407 1.00 0.00 H new ATOM 448 N CYS A 32 -8.341 -0.303 6.369 1.00 0.00 N ATOM 449 CA CYS A 32 -8.158 1.082 6.787 1.00 0.00 C ATOM 450 C CYS A 32 -6.689 1.491 6.705 1.00 0.00 C ATOM 451 O CYS A 32 -6.243 2.376 7.436 1.00 0.00 O ATOM 452 CB CYS A 32 -8.665 1.272 8.218 1.00 0.00 C ATOM 453 SG CYS A 32 -10.431 1.705 8.337 1.00 0.00 S ATOM 0 H CYS A 32 -7.495 -0.871 6.413 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.732 1.716 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.490 0.353 8.778 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.078 2.055 8.698 1.00 0.00 H new ATOM 458 N GLY A 33 -5.938 0.844 5.817 1.00 0.00 N ATOM 459 CA GLY A 33 -4.529 1.164 5.673 1.00 0.00 C ATOM 460 C GLY A 33 -3.939 0.702 4.353 1.00 0.00 C ATOM 461 O GLY A 33 -3.759 -0.497 4.134 1.00 0.00 O ATOM 0 H GLY A 33 -6.278 0.108 5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.398 2.242 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.974 0.705 6.491 1.00 0.00 H new ATOM 465 N THR A 34 -3.621 1.651 3.476 1.00 0.00 N ATOM 466 CA THR A 34 -3.029 1.325 2.184 1.00 0.00 C ATOM 467 C THR A 34 -1.514 1.486 2.243 1.00 0.00 C ATOM 468 O THR A 34 -1.009 2.538 2.636 1.00 0.00 O ATOM 469 CB THR A 34 -3.608 2.216 1.083 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.092 1.845 -0.184 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.314 3.687 1.283 1.00 0.00 C ATOM 0 H THR A 34 -3.763 2.648 3.637 1.00 0.00 H new ATOM 0 HA THR A 34 -3.267 0.287 1.950 1.00 0.00 H new ATOM 0 HB THR A 34 -4.687 2.069 1.132 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.475 2.424 -0.876 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.753 4.260 0.467 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.741 4.018 2.230 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.235 3.844 1.297 1.00 0.00 H new ATOM 479 N GLY A 35 -0.797 0.435 1.861 1.00 0.00 N ATOM 480 CA GLY A 35 0.653 0.475 1.885 1.00 0.00 C ATOM 481 C GLY A 35 1.241 1.197 0.688 1.00 0.00 C ATOM 482 O GLY A 35 0.821 0.975 -0.448 1.00 0.00 O ATOM 0 H GLY A 35 -1.195 -0.446 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.983 0.968 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.040 -0.544 1.915 1.00 0.00 H new ATOM 486 N HIS A 36 2.219 2.059 0.944 1.00 0.00 N ATOM 487 CA HIS A 36 2.872 2.815 -0.118 1.00 0.00 C ATOM 488 C HIS A 36 4.327 3.106 0.240 1.00 0.00 C ATOM 489 O HIS A 36 4.632 3.487 1.371 1.00 0.00 O ATOM 490 CB HIS A 36 2.128 4.127 -0.372 1.00 0.00 C ATOM 491 CG HIS A 36 0.936 3.976 -1.265 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.000 3.410 -2.521 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.361 4.320 -1.077 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.203 3.414 -3.067 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.046 3.961 -2.211 1.00 0.00 N ATOM 0 H HIS A 36 2.577 2.252 1.879 1.00 0.00 H new ATOM 0 HA HIS A 36 2.850 2.212 -1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.806 4.543 0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.817 4.845 -0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.778 4.789 -0.198 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -0.454 3.035 -4.047 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.045 4.095 -2.367 1.00 0.00 H new ATOM 504 N CYS A 37 5.219 2.924 -0.727 1.00 0.00 N ATOM 505 CA CYS A 37 6.639 3.168 -0.508 1.00 0.00 C ATOM 506 C CYS A 37 6.954 4.658 -0.596 1.00 0.00 C ATOM 507 O CYS A 37 7.031 5.222 -1.688 1.00 0.00 O ATOM 508 CB CYS A 37 7.477 2.393 -1.528 1.00 0.00 C ATOM 509 SG CYS A 37 7.032 2.722 -3.263 1.00 0.00 S ATOM 0 H CYS A 37 4.984 2.609 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 37 6.892 2.821 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.528 2.641 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.371 1.326 -1.333 1.00 0.00 H new ATOM 0 HG CYS A 37 6.687 3.968 -3.394 1.00 0.00 H new ATOM 514 N GLU A 38 7.133 5.291 0.560 1.00 0.00 N ATOM 515 CA GLU A 38 7.436 6.717 0.611 1.00 0.00 C ATOM 516 C GLU A 38 8.904 6.950 0.957 1.00 0.00 C ATOM 517 O GLU A 38 9.438 6.339 1.883 1.00 0.00 O ATOM 518 CB GLU A 38 6.542 7.413 1.638 1.00 0.00 C ATOM 519 CG GLU A 38 6.773 8.912 1.730 1.00 0.00 C ATOM 520 CD GLU A 38 5.996 9.552 2.863 1.00 0.00 C ATOM 521 OE1 GLU A 38 4.945 8.999 3.249 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.438 10.608 3.364 1.00 0.00 O ATOM 0 H GLU A 38 7.073 4.839 1.473 1.00 0.00 H new ATOM 0 HA GLU A 38 7.242 7.139 -0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.498 7.230 1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.713 6.967 2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.837 9.104 1.870 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.486 9.379 0.788 1.00 0.00 H new ATOM 529 N LYS A 39 9.551 7.835 0.207 1.00 0.00 N ATOM 530 CA LYS A 39 10.958 8.148 0.433 1.00 0.00 C ATOM 531 C LYS A 39 11.144 9.630 0.741 1.00 0.00 C ATOM 532 O LYS A 39 10.933 10.482 -0.122 1.00 0.00 O ATOM 533 CB LYS A 39 11.791 7.762 -0.790 1.00 0.00 C ATOM 534 CG LYS A 39 13.279 8.024 -0.620 1.00 0.00 C ATOM 535 CD LYS A 39 13.844 8.821 -1.785 1.00 0.00 C ATOM 536 CE LYS A 39 13.856 10.312 -1.485 1.00 0.00 C ATOM 537 NZ LYS A 39 14.414 11.101 -2.617 1.00 0.00 N ATOM 0 H LYS A 39 9.124 8.349 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 39 11.298 7.571 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.639 6.704 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.429 8.317 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.449 8.567 0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.809 7.075 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.858 8.484 -2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.249 8.633 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.841 10.648 -1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.446 10.497 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.405 12.112 -2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.392 10.798 -2.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.836 10.945 -3.467 1.00 0.00 H new ATOM 551 N ARG A 40 11.543 9.931 1.972 1.00 0.00 N ATOM 552 CA ARG A 40 11.759 11.312 2.386 1.00 0.00 C ATOM 553 C ARG A 40 13.237 11.682 2.284 1.00 0.00 C ATOM 554 O ARG A 40 13.669 12.281 1.300 1.00 0.00 O ATOM 555 CB ARG A 40 11.252 11.526 3.814 1.00 0.00 C ATOM 556 CG ARG A 40 9.751 11.336 3.960 1.00 0.00 C ATOM 557 CD ARG A 40 9.339 11.273 5.422 1.00 0.00 C ATOM 558 NE ARG A 40 9.124 9.901 5.874 1.00 0.00 N ATOM 559 CZ ARG A 40 9.117 9.533 7.153 1.00 0.00 C ATOM 560 NH1 ARG A 40 9.314 10.431 8.111 1.00 0.00 N ATOM 561 NH2 ARG A 40 8.914 8.263 7.476 1.00 0.00 N ATOM 0 H ARG A 40 11.723 9.239 2.699 1.00 0.00 H new ATOM 0 HA ARG A 40 11.197 11.962 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.764 10.832 4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.516 12.533 4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.229 12.157 3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.448 10.419 3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.110 11.740 6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.425 11.849 5.566 1.00 0.00 H new ATOM 0 HE ARG A 40 8.970 9.182 5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.472 11.409 7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.307 10.143 9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.763 7.568 6.744 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.909 7.981 8.456 1.00 0.00 H new ATOM 575 N GLY A 41 14.012 11.312 3.300 1.00 0.00 N ATOM 576 CA GLY A 41 15.432 11.605 3.293 1.00 0.00 C ATOM 577 C GLY A 41 16.246 10.493 2.662 1.00 0.00 C ATOM 578 O GLY A 41 17.442 10.363 2.928 1.00 0.00 O ATOM 0 H GLY A 41 13.681 10.815 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.606 12.533 2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.773 11.766 4.316 1.00 0.00 H new ATOM 582 N GLY A 42 15.598 9.685 1.829 1.00 0.00 N ATOM 583 CA GLY A 42 16.283 8.585 1.178 1.00 0.00 C ATOM 584 C GLY A 42 15.974 7.254 1.834 1.00 0.00 C ATOM 585 O GLY A 42 16.810 6.351 1.843 1.00 0.00 O ATOM 0 H GLY A 42 14.610 9.773 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.992 8.548 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.358 8.761 1.205 1.00 0.00 H new ATOM 589 N ARG A 43 14.771 7.135 2.387 1.00 0.00 N ATOM 590 CA ARG A 43 14.357 5.904 3.053 1.00 0.00 C ATOM 591 C ARG A 43 12.965 5.470 2.590 1.00 0.00 C ATOM 592 O ARG A 43 11.966 6.105 2.928 1.00 0.00 O ATOM 593 CB ARG A 43 14.366 6.098 4.572 1.00 0.00 C ATOM 594 CG ARG A 43 15.070 4.979 5.322 1.00 0.00 C ATOM 595 CD ARG A 43 15.697 5.481 6.613 1.00 0.00 C ATOM 596 NE ARG A 43 16.714 6.501 6.366 1.00 0.00 N ATOM 597 CZ ARG A 43 17.590 6.912 7.281 1.00 0.00 C ATOM 598 NH1 ARG A 43 17.578 6.392 8.502 1.00 0.00 N ATOM 599 NH2 ARG A 43 18.481 7.845 6.973 1.00 0.00 N ATOM 0 H ARG A 43 14.067 7.873 2.388 1.00 0.00 H new ATOM 0 HA ARG A 43 15.066 5.120 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 43 14.853 7.044 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.338 6.172 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.357 4.186 5.547 1.00 0.00 H new ATOM 0 HG3 ARG A 43 15.841 4.543 4.687 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.920 5.892 7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 43 16.145 4.644 7.148 1.00 0.00 H new ATOM 0 HE ARG A 43 16.755 6.923 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.895 5.674 8.744 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.251 6.711 9.199 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.495 8.247 6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.152 8.160 7.673 1.00 0.00 H new ATOM 613 N PRO A 44 12.879 4.375 1.811 1.00 0.00 N ATOM 614 CA PRO A 44 11.598 3.865 1.311 1.00 0.00 C ATOM 615 C PRO A 44 10.795 3.153 2.395 1.00 0.00 C ATOM 616 O PRO A 44 10.897 1.937 2.560 1.00 0.00 O ATOM 617 CB PRO A 44 12.018 2.879 0.222 1.00 0.00 C ATOM 618 CG PRO A 44 13.358 2.393 0.654 1.00 0.00 C ATOM 619 CD PRO A 44 14.016 3.550 1.356 1.00 0.00 C ATOM 0 HA PRO A 44 10.947 4.665 0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.307 2.057 0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.067 3.363 -0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.265 1.535 1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.950 2.069 -0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.628 3.215 2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.671 4.106 0.685 1.00 0.00 H new ATOM 627 N THR A 45 9.996 3.918 3.131 1.00 0.00 N ATOM 628 CA THR A 45 9.174 3.362 4.200 1.00 0.00 C ATOM 629 C THR A 45 7.837 2.867 3.657 1.00 0.00 C ATOM 630 O THR A 45 7.447 3.207 2.542 1.00 0.00 O ATOM 631 CB THR A 45 8.942 4.410 5.291 1.00 0.00 C ATOM 632 OG1 THR A 45 8.398 3.812 6.453 1.00 0.00 O ATOM 633 CG2 THR A 45 8.009 5.525 4.868 1.00 0.00 C ATOM 0 H THR A 45 9.900 4.926 3.007 1.00 0.00 H new ATOM 0 HA THR A 45 9.706 2.513 4.630 1.00 0.00 H new ATOM 0 HB THR A 45 9.924 4.839 5.489 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.259 4.498 7.139 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.890 6.231 5.690 1.00 0.00 H new ATOM 0 HG22 THR A 45 8.427 6.041 4.004 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.037 5.107 4.606 1.00 0.00 H new ATOM 641 N CYS A 46 7.138 2.066 4.455 1.00 0.00 N ATOM 642 CA CYS A 46 5.844 1.527 4.052 1.00 0.00 C ATOM 643 C CYS A 46 4.723 2.108 4.910 1.00 0.00 C ATOM 644 O CYS A 46 4.361 1.543 5.942 1.00 0.00 O ATOM 645 CB CYS A 46 5.848 -0.001 4.155 1.00 0.00 C ATOM 646 SG CYS A 46 5.470 -0.852 2.589 1.00 0.00 S ATOM 0 H CYS A 46 7.445 1.776 5.383 1.00 0.00 H new ATOM 0 HA CYS A 46 5.666 1.811 3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.826 -0.328 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.120 -0.306 4.907 1.00 0.00 H new ATOM 651 N VAL A 47 4.174 3.237 4.472 1.00 0.00 N ATOM 652 CA VAL A 47 3.091 3.891 5.197 1.00 0.00 C ATOM 653 C VAL A 47 1.756 3.215 4.906 1.00 0.00 C ATOM 654 O VAL A 47 1.445 2.907 3.757 1.00 0.00 O ATOM 655 CB VAL A 47 2.991 5.384 4.832 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.220 6.136 5.317 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.812 5.556 3.331 1.00 0.00 C ATOM 0 H VAL A 47 4.461 3.717 3.619 1.00 0.00 H new ATOM 0 HA VAL A 47 3.318 3.802 6.259 1.00 0.00 H new ATOM 0 HB VAL A 47 2.117 5.802 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.131 7.189 5.050 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.300 6.042 6.400 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.111 5.717 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.743 6.617 3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.665 5.121 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.899 5.053 3.013 1.00 0.00 H new ATOM 667 N CYS A 48 0.973 2.979 5.955 1.00 0.00 N ATOM 668 CA CYS A 48 -0.325 2.332 5.804 1.00 0.00 C ATOM 669 C CYS A 48 -1.452 3.219 6.322 1.00 0.00 C ATOM 670 O CYS A 48 -1.552 3.482 7.521 1.00 0.00 O ATOM 671 CB CYS A 48 -0.333 0.992 6.541 1.00 0.00 C ATOM 672 SG CYS A 48 0.737 -0.275 5.786 1.00 0.00 S ATOM 0 H CYS A 48 1.214 3.225 6.915 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.493 2.161 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.016 1.154 7.571 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.355 0.615 6.577 1.00 0.00 H new ATOM 677 N ASP A 49 -2.302 3.675 5.407 1.00 0.00 N ATOM 678 CA ASP A 49 -3.431 4.529 5.763 1.00 0.00 C ATOM 679 C ASP A 49 -4.495 4.498 4.669 1.00 0.00 C ATOM 680 O ASP A 49 -4.244 4.910 3.538 1.00 0.00 O ATOM 681 CB ASP A 49 -2.958 5.967 5.993 1.00 0.00 C ATOM 682 CG ASP A 49 -2.699 6.261 7.458 1.00 0.00 C ATOM 683 OD1 ASP A 49 -3.636 6.107 8.269 1.00 0.00 O ATOM 684 OD2 ASP A 49 -1.559 6.647 7.793 1.00 0.00 O ATOM 0 H ASP A 49 -2.230 3.467 4.411 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.870 4.149 6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.046 6.142 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.709 6.659 5.613 1.00 0.00 H new ATOM 689 N ARG A 50 -5.676 3.991 5.006 1.00 0.00 N ATOM 690 CA ARG A 50 -6.769 3.899 4.043 1.00 0.00 C ATOM 691 C ARG A 50 -8.112 3.744 4.749 1.00 0.00 C ATOM 692 O ARG A 50 -8.976 2.990 4.302 1.00 0.00 O ATOM 693 CB ARG A 50 -6.541 2.724 3.091 1.00 0.00 C ATOM 694 CG ARG A 50 -7.586 2.621 1.989 1.00 0.00 C ATOM 695 CD ARG A 50 -6.987 2.897 0.618 1.00 0.00 C ATOM 696 NE ARG A 50 -8.003 3.297 -0.353 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.801 3.332 -1.668 1.00 0.00 C ATOM 698 NH1 ARG A 50 -6.620 2.994 -2.173 1.00 0.00 N ATOM 699 NH2 ARG A 50 -8.779 3.706 -2.481 1.00 0.00 N ATOM 0 H ARG A 50 -5.901 3.638 5.936 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.789 4.825 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.555 2.821 2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.538 1.797 3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.028 1.625 1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.391 3.329 2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.236 3.683 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.475 2.004 0.260 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.922 3.566 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.863 2.706 -1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.470 3.022 -3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.688 3.967 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.623 3.732 -3.489 1.00 0.00 H new ATOM 713 N CYS A 51 -8.284 4.457 5.856 1.00 0.00 N ATOM 714 CA CYS A 51 -9.526 4.385 6.614 1.00 0.00 C ATOM 715 C CYS A 51 -10.492 5.485 6.188 1.00 0.00 C ATOM 716 O CYS A 51 -10.502 6.575 6.763 1.00 0.00 O ATOM 717 CB CYS A 51 -9.243 4.488 8.113 1.00 0.00 C ATOM 718 SG CYS A 51 -10.416 3.562 9.156 1.00 0.00 S ATOM 0 H CYS A 51 -7.584 5.088 6.246 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.991 3.421 6.406 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.234 4.124 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.264 5.538 8.405 1.00 0.00 H new