USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 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+ 153:sc= -0.436 (180deg=-1.29!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 170:sc= -1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc=-0.00273 X(o=-0.0027,f=0) USER MOD Single : A 34 THR OG1 : rot -170:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.0099) USER MOD Single : A 37 CYS SG : rot 49:sc= -0.184 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.241 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.700 -4.579 -6.948 1.00 0.00 N ATOM 224 CA LYS A 17 6.311 -4.858 -7.293 1.00 0.00 C ATOM 225 C LYS A 17 5.662 -5.759 -6.249 1.00 0.00 C ATOM 226 O LYS A 17 4.573 -5.469 -5.753 1.00 0.00 O ATOM 227 CB LYS A 17 6.229 -5.514 -8.672 1.00 0.00 C ATOM 228 CG LYS A 17 6.576 -4.573 -9.816 1.00 0.00 C ATOM 229 CD LYS A 17 5.341 -4.180 -10.610 1.00 0.00 C ATOM 230 CE LYS A 17 4.622 -3.000 -9.976 1.00 0.00 C ATOM 231 NZ LYS A 17 5.552 -1.875 -9.684 1.00 0.00 N ATOM 0 HA LYS A 17 5.771 -3.912 -7.316 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.904 -6.369 -8.699 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.220 -5.899 -8.823 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.055 -3.678 -9.419 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.297 -5.053 -10.477 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.629 -3.926 -11.630 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.662 -5.030 -10.672 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.833 -2.655 -10.644 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.140 -3.322 -9.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.026 -0.978 -9.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.980 -2.013 -8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.301 -1.847 -10.405 1.00 0.00 H new ATOM 245 N VAL A 18 6.338 -6.855 -5.920 1.00 0.00 N ATOM 246 CA VAL A 18 5.827 -7.801 -4.935 1.00 0.00 C ATOM 247 C VAL A 18 5.918 -7.224 -3.526 1.00 0.00 C ATOM 248 O VAL A 18 5.067 -7.492 -2.678 1.00 0.00 O ATOM 249 CB VAL A 18 6.597 -9.136 -4.980 1.00 0.00 C ATOM 250 CG1 VAL A 18 5.819 -10.225 -4.259 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.887 -9.540 -6.419 1.00 0.00 C ATOM 0 H VAL A 18 7.241 -7.110 -6.321 1.00 0.00 H new ATOM 0 HA VAL A 18 4.783 -7.986 -5.187 1.00 0.00 H new ATOM 0 HB VAL A 18 7.550 -9.002 -4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.378 -11.160 -4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.670 -9.938 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.850 -10.359 -4.740 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.431 -10.485 -6.429 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.948 -9.656 -6.961 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.490 -8.769 -6.899 1.00 0.00 H new ATOM 261 N ALA A 19 6.957 -6.430 -3.285 1.00 0.00 N ATOM 262 CA ALA A 19 7.161 -5.815 -1.980 1.00 0.00 C ATOM 263 C ALA A 19 6.031 -4.846 -1.644 1.00 0.00 C ATOM 264 O ALA A 19 5.702 -4.641 -0.474 1.00 0.00 O ATOM 265 CB ALA A 19 8.501 -5.096 -1.941 1.00 0.00 C ATOM 0 H ALA A 19 7.670 -6.198 -3.977 1.00 0.00 H new ATOM 0 HA ALA A 19 7.161 -6.606 -1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.641 -4.641 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.303 -5.810 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.520 -4.321 -2.707 1.00 0.00 H new ATOM 271 N GLN A 20 5.421 -4.270 -2.676 1.00 0.00 N ATOM 272 CA GLN A 20 4.320 -3.346 -2.485 1.00 0.00 C ATOM 273 C GLN A 20 3.013 -4.108 -2.521 1.00 0.00 C ATOM 274 O GLN A 20 2.010 -3.677 -1.953 1.00 0.00 O ATOM 275 CB GLN A 20 4.331 -2.259 -3.565 1.00 0.00 C ATOM 276 CG GLN A 20 4.087 -2.789 -4.970 1.00 0.00 C ATOM 277 CD GLN A 20 3.358 -1.792 -5.848 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.977 -0.962 -6.514 1.00 0.00 O ATOM 279 NE2 GLN A 20 2.031 -1.868 -5.855 1.00 0.00 N ATOM 0 H GLN A 20 5.674 -4.430 -3.651 1.00 0.00 H new ATOM 0 HA GLN A 20 4.429 -2.860 -1.516 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.568 -1.517 -3.329 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.293 -1.746 -3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.042 -3.043 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.506 -3.710 -4.912 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.557 -2.571 -5.288 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.486 -1.223 -6.427 1.00 0.00 H new ATOM 288 N GLY A 21 3.038 -5.258 -3.187 1.00 0.00 N ATOM 289 CA GLY A 21 1.857 -6.072 -3.276 1.00 0.00 C ATOM 290 C GLY A 21 1.504 -6.687 -1.943 1.00 0.00 C ATOM 291 O GLY A 21 0.332 -6.896 -1.626 1.00 0.00 O ATOM 0 H GLY A 21 3.858 -5.634 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.023 -5.466 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.013 -6.861 -4.012 1.00 0.00 H new ATOM 295 N LEU A 22 2.533 -6.963 -1.158 1.00 0.00 N ATOM 296 CA LEU A 22 2.363 -7.549 0.164 1.00 0.00 C ATOM 297 C LEU A 22 2.126 -6.462 1.204 1.00 0.00 C ATOM 298 O LEU A 22 1.241 -6.584 2.052 1.00 0.00 O ATOM 299 CB LEU A 22 3.592 -8.380 0.542 1.00 0.00 C ATOM 300 CG LEU A 22 4.910 -7.604 0.593 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.138 -7.026 1.981 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.071 -8.502 0.191 1.00 0.00 C ATOM 0 H LEU A 22 3.504 -6.789 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 22 1.492 -8.203 0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.418 -8.834 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.695 -9.194 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 22 4.851 -6.778 -0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.080 -6.478 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.321 -6.350 2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.177 -7.835 2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.001 -7.935 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.131 -9.348 0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.914 -8.867 -0.824 1.00 0.00 H new ATOM 314 N CYS A 23 2.916 -5.393 1.135 1.00 0.00 N ATOM 315 CA CYS A 23 2.778 -4.286 2.073 1.00 0.00 C ATOM 316 C CYS A 23 1.379 -3.682 1.989 1.00 0.00 C ATOM 317 O CYS A 23 0.819 -3.241 2.992 1.00 0.00 O ATOM 318 CB CYS A 23 3.830 -3.211 1.790 1.00 0.00 C ATOM 319 SG CYS A 23 4.928 -2.851 3.199 1.00 0.00 S ATOM 0 H CYS A 23 3.655 -5.272 0.442 1.00 0.00 H new ATOM 0 HA CYS A 23 2.932 -4.672 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.437 -3.527 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.324 -2.292 1.494 1.00 0.00 H new ATOM 324 N ILE A 24 0.822 -3.668 0.782 1.00 0.00 N ATOM 325 CA ILE A 24 -0.505 -3.119 0.556 1.00 0.00 C ATOM 326 C ILE A 24 -1.591 -4.107 0.976 1.00 0.00 C ATOM 327 O ILE A 24 -2.560 -3.732 1.635 1.00 0.00 O ATOM 328 CB ILE A 24 -0.697 -2.734 -0.927 1.00 0.00 C ATOM 329 CG1 ILE A 24 -1.982 -1.922 -1.113 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.704 -3.974 -1.812 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.249 -2.735 -0.959 1.00 0.00 C ATOM 0 H ILE A 24 1.274 -4.033 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.594 -2.222 1.169 1.00 0.00 H new ATOM 0 HB ILE A 24 0.145 -2.110 -1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.994 -1.108 -0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.972 -1.467 -2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.841 -3.678 -2.852 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.244 -4.502 -1.706 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.520 -4.631 -1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.115 -2.090 -1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.262 -3.533 -1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.284 -3.169 0.040 1.00 0.00 H new ATOM 343 N SER A 25 -1.427 -5.368 0.588 1.00 0.00 N ATOM 344 CA SER A 25 -2.400 -6.402 0.925 1.00 0.00 C ATOM 345 C SER A 25 -2.501 -6.590 2.436 1.00 0.00 C ATOM 346 O SER A 25 -3.597 -6.602 2.998 1.00 0.00 O ATOM 347 CB SER A 25 -2.018 -7.725 0.259 1.00 0.00 C ATOM 348 OG SER A 25 -0.695 -8.103 0.597 1.00 0.00 O ATOM 0 H SER A 25 -0.632 -5.698 0.041 1.00 0.00 H new ATOM 0 HA SER A 25 -3.374 -6.082 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.713 -8.506 0.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.107 -7.630 -0.823 1.00 0.00 H new ATOM 0 HG SER A 25 -0.530 -9.021 0.295 1.00 0.00 H new ATOM 354 N SER A 26 -1.353 -6.744 3.086 1.00 0.00 N ATOM 355 CA SER A 26 -1.312 -6.939 4.532 1.00 0.00 C ATOM 356 C SER A 26 -1.862 -5.723 5.273 1.00 0.00 C ATOM 357 O SER A 26 -2.675 -5.859 6.186 1.00 0.00 O ATOM 358 CB SER A 26 0.121 -7.219 4.987 1.00 0.00 C ATOM 359 OG SER A 26 0.481 -8.568 4.738 1.00 0.00 O ATOM 0 H SER A 26 -0.438 -6.738 2.635 1.00 0.00 H new ATOM 0 HA SER A 26 -1.942 -7.796 4.770 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.808 -6.554 4.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.216 -7.004 6.051 1.00 0.00 H new ATOM 0 HG SER A 26 1.402 -8.721 5.036 1.00 0.00 H new ATOM 365 N CYS A 27 -1.408 -4.538 4.881 1.00 0.00 N ATOM 366 CA CYS A 27 -1.851 -3.302 5.518 1.00 0.00 C ATOM 367 C CYS A 27 -3.314 -3.001 5.200 1.00 0.00 C ATOM 368 O CYS A 27 -3.969 -2.247 5.921 1.00 0.00 O ATOM 369 CB CYS A 27 -0.970 -2.133 5.077 1.00 0.00 C ATOM 370 SG CYS A 27 0.691 -2.133 5.830 1.00 0.00 S ATOM 0 H CYS A 27 -0.734 -4.406 4.126 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.761 -3.435 6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.866 -2.158 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.472 -1.198 5.328 1.00 0.00 H new ATOM 375 N LYS A 28 -3.824 -3.590 4.123 1.00 0.00 N ATOM 376 CA LYS A 28 -5.211 -3.375 3.723 1.00 0.00 C ATOM 377 C LYS A 28 -6.146 -4.362 4.418 1.00 0.00 C ATOM 378 O LYS A 28 -7.352 -4.131 4.504 1.00 0.00 O ATOM 379 CB LYS A 28 -5.354 -3.505 2.206 1.00 0.00 C ATOM 380 CG LYS A 28 -6.728 -3.106 1.688 1.00 0.00 C ATOM 381 CD LYS A 28 -7.320 -4.176 0.786 1.00 0.00 C ATOM 382 CE LYS A 28 -8.819 -3.983 0.604 1.00 0.00 C ATOM 383 NZ LYS A 28 -9.270 -4.392 -0.755 1.00 0.00 N ATOM 0 H LYS A 28 -3.300 -4.218 3.513 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.492 -2.366 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.599 -2.885 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.151 -4.536 1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.397 -2.929 2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.652 -2.168 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.827 -4.148 -0.186 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.128 -5.161 1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.354 -4.565 1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.073 -2.936 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.296 -4.245 -0.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.779 -3.819 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.051 -5.397 -0.906 1.00 0.00 H new ATOM 397 N PHE A 29 -5.585 -5.464 4.910 1.00 0.00 N ATOM 398 CA PHE A 29 -6.373 -6.484 5.592 1.00 0.00 C ATOM 399 C PHE A 29 -7.118 -5.899 6.790 1.00 0.00 C ATOM 400 O PHE A 29 -8.186 -6.382 7.163 1.00 0.00 O ATOM 401 CB PHE A 29 -5.472 -7.634 6.047 1.00 0.00 C ATOM 402 CG PHE A 29 -6.082 -8.991 5.842 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.896 -9.553 6.812 1.00 0.00 C ATOM 404 CD2 PHE A 29 -5.839 -9.704 4.679 1.00 0.00 C ATOM 405 CE1 PHE A 29 -7.459 -10.801 6.626 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.399 -10.954 4.487 1.00 0.00 C ATOM 407 CZ PHE A 29 -7.210 -11.503 5.462 1.00 0.00 C ATOM 0 H PHE A 29 -4.588 -5.672 4.849 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.111 -6.865 4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.529 -7.583 5.503 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.238 -7.505 7.104 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.093 -9.009 7.724 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.206 -9.279 3.914 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.093 -11.227 7.389 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.203 -11.500 3.576 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.648 -12.479 5.315 1.00 0.00 H new ATOM 417 N GLN A 30 -6.547 -4.858 7.389 1.00 0.00 N ATOM 418 CA GLN A 30 -7.160 -4.214 8.547 1.00 0.00 C ATOM 419 C GLN A 30 -8.273 -3.254 8.126 1.00 0.00 C ATOM 420 O GLN A 30 -9.052 -2.793 8.961 1.00 0.00 O ATOM 421 CB GLN A 30 -6.100 -3.468 9.364 1.00 0.00 C ATOM 422 CG GLN A 30 -5.611 -2.184 8.714 1.00 0.00 C ATOM 423 CD GLN A 30 -4.461 -1.548 9.471 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.295 -1.737 9.125 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.786 -0.790 10.512 1.00 0.00 N ATOM 0 H GLN A 30 -5.663 -4.443 7.093 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.604 -4.993 9.166 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.511 -3.233 10.346 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.248 -4.129 9.525 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.296 -2.396 7.692 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.437 -1.475 8.652 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.766 -0.661 10.763 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.055 -0.337 11.061 1.00 0.00 H new ATOM 434 N ASN A 31 -8.344 -2.952 6.831 1.00 0.00 N ATOM 435 CA ASN A 31 -9.364 -2.046 6.311 1.00 0.00 C ATOM 436 C ASN A 31 -9.187 -0.643 6.885 1.00 0.00 C ATOM 437 O ASN A 31 -10.160 0.083 7.090 1.00 0.00 O ATOM 438 CB ASN A 31 -10.763 -2.574 6.639 1.00 0.00 C ATOM 439 CG ASN A 31 -11.355 -3.384 5.502 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.475 -4.606 5.592 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.729 -2.705 4.423 1.00 0.00 N ATOM 0 H ASN A 31 -7.708 -3.321 6.124 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.250 -1.993 5.228 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.714 -3.192 7.535 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.421 -1.735 6.866 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.134 -3.196 3.626 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.611 -1.692 4.391 1.00 0.00 H new ATOM 448 N CYS A 32 -7.939 -0.271 7.142 1.00 0.00 N ATOM 449 CA CYS A 32 -7.630 1.044 7.695 1.00 0.00 C ATOM 450 C CYS A 32 -6.172 1.416 7.436 1.00 0.00 C ATOM 451 O CYS A 32 -5.568 2.165 8.204 1.00 0.00 O ATOM 452 CB CYS A 32 -7.908 1.063 9.199 1.00 0.00 C ATOM 453 SG CYS A 32 -9.607 1.551 9.640 1.00 0.00 S ATOM 0 H CYS A 32 -7.123 -0.861 6.977 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.268 1.777 7.201 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.710 0.071 9.606 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.209 1.749 9.677 1.00 0.00 H new ATOM 458 N GLY A 33 -5.610 0.883 6.355 1.00 0.00 N ATOM 459 CA GLY A 33 -4.224 1.171 6.026 1.00 0.00 C ATOM 460 C GLY A 33 -3.889 0.890 4.573 1.00 0.00 C ATOM 461 O GLY A 33 -3.866 -0.265 4.150 1.00 0.00 O ATOM 0 H GLY A 33 -6.086 0.260 5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.014 2.218 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.573 0.574 6.665 1.00 0.00 H new ATOM 465 N THR A 34 -3.613 1.944 3.810 1.00 0.00 N ATOM 466 CA THR A 34 -3.261 1.795 2.405 1.00 0.00 C ATOM 467 C THR A 34 -1.747 1.807 2.238 1.00 0.00 C ATOM 468 O THR A 34 -1.066 2.694 2.756 1.00 0.00 O ATOM 469 CB THR A 34 -3.887 2.913 1.568 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.634 2.707 0.190 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.374 4.290 1.927 1.00 0.00 C ATOM 0 H THR A 34 -3.627 2.908 4.142 1.00 0.00 H new ATOM 0 HA THR A 34 -3.651 0.839 2.054 1.00 0.00 H new ATOM 0 HB THR A 34 -4.954 2.873 1.786 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.901 3.504 -0.314 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.859 5.035 1.296 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.597 4.500 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.296 4.329 1.771 1.00 0.00 H new ATOM 479 N GLY A 35 -1.228 0.816 1.520 1.00 0.00 N ATOM 480 CA GLY A 35 0.204 0.728 1.304 1.00 0.00 C ATOM 481 C GLY A 35 0.688 1.656 0.208 1.00 0.00 C ATOM 482 O GLY A 35 0.042 1.791 -0.831 1.00 0.00 O ATOM 0 H GLY A 35 -1.774 0.073 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.723 0.967 2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.466 -0.298 1.048 1.00 0.00 H new ATOM 486 N HIS A 36 1.830 2.294 0.440 1.00 0.00 N ATOM 487 CA HIS A 36 2.405 3.214 -0.534 1.00 0.00 C ATOM 488 C HIS A 36 3.916 3.321 -0.348 1.00 0.00 C ATOM 489 O HIS A 36 4.427 3.166 0.761 1.00 0.00 O ATOM 490 CB HIS A 36 1.757 4.594 -0.408 1.00 0.00 C ATOM 491 CG HIS A 36 1.156 5.090 -1.686 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.322 6.380 -2.146 1.00 0.00 N ATOM 493 CD2 HIS A 36 0.383 4.462 -2.604 1.00 0.00 C ATOM 494 CE1 HIS A 36 0.677 6.523 -3.290 1.00 0.00 C ATOM 495 NE2 HIS A 36 0.101 5.374 -3.591 1.00 0.00 N ATOM 0 H HIS A 36 2.376 2.191 1.295 1.00 0.00 H new ATOM 0 HA HIS A 36 2.208 2.823 -1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 36 0.982 4.554 0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.506 5.309 -0.066 1.00 0.00 H new ATOM 0 HD2 HIS A 36 0.050 3.435 -2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.629 7.427 -3.879 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -0.462 5.193 -4.422 1.00 0.00 H new ATOM 504 N CYS A 37 4.624 3.587 -1.441 1.00 0.00 N ATOM 505 CA CYS A 37 6.077 3.714 -1.396 1.00 0.00 C ATOM 506 C CYS A 37 6.492 5.168 -1.197 1.00 0.00 C ATOM 507 O CYS A 37 6.893 5.846 -2.144 1.00 0.00 O ATOM 508 CB CYS A 37 6.698 3.165 -2.682 1.00 0.00 C ATOM 509 SG CYS A 37 6.020 3.893 -4.208 1.00 0.00 S ATOM 0 H CYS A 37 4.217 3.719 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 37 6.441 3.133 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.774 3.340 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.551 2.085 -2.711 1.00 0.00 H new ATOM 0 HG CYS A 37 6.019 5.189 -4.107 1.00 0.00 H new ATOM 514 N GLU A 38 6.394 5.641 0.041 1.00 0.00 N ATOM 515 CA GLU A 38 6.761 7.015 0.365 1.00 0.00 C ATOM 516 C GLU A 38 8.273 7.152 0.510 1.00 0.00 C ATOM 517 O GLU A 38 9.023 6.233 0.183 1.00 0.00 O ATOM 518 CB GLU A 38 6.068 7.460 1.655 1.00 0.00 C ATOM 519 CG GLU A 38 5.517 8.875 1.592 1.00 0.00 C ATOM 520 CD GLU A 38 4.097 8.925 1.063 1.00 0.00 C ATOM 521 OE1 GLU A 38 3.925 8.934 -0.174 1.00 0.00 O ATOM 522 OE2 GLU A 38 3.158 8.955 1.885 1.00 0.00 O ATOM 0 H GLU A 38 6.064 5.094 0.836 1.00 0.00 H new ATOM 0 HA GLU A 38 6.433 7.656 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.253 6.771 1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.776 7.391 2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.545 9.317 2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.160 9.483 0.955 1.00 0.00 H new ATOM 529 N LYS A 39 8.714 8.305 1.003 1.00 0.00 N ATOM 530 CA LYS A 39 10.136 8.561 1.192 1.00 0.00 C ATOM 531 C LYS A 39 10.367 9.523 2.354 1.00 0.00 C ATOM 532 O LYS A 39 9.598 10.462 2.554 1.00 0.00 O ATOM 533 CB LYS A 39 10.748 9.133 -0.089 1.00 0.00 C ATOM 534 CG LYS A 39 9.971 10.309 -0.660 1.00 0.00 C ATOM 535 CD LYS A 39 9.549 10.056 -2.099 1.00 0.00 C ATOM 536 CE LYS A 39 8.102 9.602 -2.185 1.00 0.00 C ATOM 537 NZ LYS A 39 7.718 9.223 -3.573 1.00 0.00 N ATOM 0 H LYS A 39 8.106 9.076 1.279 1.00 0.00 H new ATOM 0 HA LYS A 39 10.622 7.614 1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.771 9.449 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.802 8.345 -0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.088 10.494 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.585 11.209 -0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.681 10.967 -2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.196 9.298 -2.541 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.949 8.751 -1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.450 10.402 -1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.723 8.919 -3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.839 10.042 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.323 8.443 -3.900 1.00 0.00 H new ATOM 551 N ARG A 40 11.429 9.282 3.116 1.00 0.00 N ATOM 552 CA ARG A 40 11.756 10.129 4.257 1.00 0.00 C ATOM 553 C ARG A 40 13.151 10.729 4.112 1.00 0.00 C ATOM 554 O ARG A 40 13.302 11.874 3.683 1.00 0.00 O ATOM 555 CB ARG A 40 11.656 9.332 5.560 1.00 0.00 C ATOM 556 CG ARG A 40 10.253 9.296 6.145 1.00 0.00 C ATOM 557 CD ARG A 40 10.114 10.245 7.325 1.00 0.00 C ATOM 558 NE ARG A 40 8.915 11.075 7.222 1.00 0.00 N ATOM 559 CZ ARG A 40 8.363 11.714 8.251 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.899 11.622 9.461 1.00 0.00 N ATOM 561 NH2 ARG A 40 7.275 12.448 8.069 1.00 0.00 N ATOM 0 H ARG A 40 12.077 8.509 2.964 1.00 0.00 H new ATOM 0 HA ARG A 40 11.035 10.946 4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.991 8.311 5.378 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.336 9.765 6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.530 9.564 5.375 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.017 8.281 6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.079 9.670 8.250 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.994 10.885 7.381 1.00 0.00 H new ATOM 0 HE ARG A 40 8.475 11.170 6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.738 11.060 9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.472 12.113 10.246 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.860 12.523 7.140 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.852 12.938 8.858 1.00 0.00 H new ATOM 575 N GLY A 41 14.170 9.952 4.466 1.00 0.00 N ATOM 576 CA GLY A 41 15.537 10.429 4.363 1.00 0.00 C ATOM 577 C GLY A 41 16.159 10.115 3.016 1.00 0.00 C ATOM 578 O GLY A 41 17.354 9.830 2.928 1.00 0.00 O ATOM 0 H GLY A 41 14.073 9.001 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.556 11.506 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.137 9.976 5.152 1.00 0.00 H new ATOM 582 N GLY A 42 15.349 10.162 1.964 1.00 0.00 N ATOM 583 CA GLY A 42 15.844 9.872 0.633 1.00 0.00 C ATOM 584 C GLY A 42 15.802 8.391 0.319 1.00 0.00 C ATOM 585 O GLY A 42 16.621 7.887 -0.449 1.00 0.00 O ATOM 0 H GLY A 42 14.357 10.396 2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.248 10.415 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.869 10.233 0.541 1.00 0.00 H new ATOM 589 N ARG A 43 14.846 7.691 0.921 1.00 0.00 N ATOM 590 CA ARG A 43 14.702 6.256 0.705 1.00 0.00 C ATOM 591 C ARG A 43 13.238 5.831 0.799 1.00 0.00 C ATOM 592 O ARG A 43 12.465 6.406 1.563 1.00 0.00 O ATOM 593 CB ARG A 43 15.540 5.483 1.728 1.00 0.00 C ATOM 594 CG ARG A 43 16.677 4.690 1.105 1.00 0.00 C ATOM 595 CD ARG A 43 17.720 4.303 2.142 1.00 0.00 C ATOM 596 NE ARG A 43 18.658 3.309 1.628 1.00 0.00 N ATOM 597 CZ ARG A 43 19.656 2.793 2.342 1.00 0.00 C ATOM 598 NH1 ARG A 43 19.848 3.174 3.599 1.00 0.00 N ATOM 599 NH2 ARG A 43 20.464 1.893 1.799 1.00 0.00 N ATOM 0 H ARG A 43 14.161 8.093 1.561 1.00 0.00 H new ATOM 0 HA ARG A 43 15.060 6.026 -0.299 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.952 6.185 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.890 4.801 2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.280 3.791 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 43 17.146 5.281 0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 43 18.268 5.192 2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 43 17.222 3.908 3.028 1.00 0.00 H new ATOM 0 HE ARG A 43 18.542 2.991 0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 43 19.229 3.865 4.022 1.00 0.00 H new ATOM 0 HH12 ARG A 43 20.614 2.775 4.141 1.00 0.00 H new ATOM 0 HH21 ARG A 43 20.321 1.596 0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 43 21.229 1.498 2.346 1.00 0.00 H new ATOM 613 N PRO A 44 12.838 4.811 0.019 1.00 0.00 N ATOM 614 CA PRO A 44 11.460 4.311 0.017 1.00 0.00 C ATOM 615 C PRO A 44 10.959 3.987 1.421 1.00 0.00 C ATOM 616 O PRO A 44 11.749 3.836 2.354 1.00 0.00 O ATOM 617 CB PRO A 44 11.543 3.037 -0.827 1.00 0.00 C ATOM 618 CG PRO A 44 12.717 3.251 -1.718 1.00 0.00 C ATOM 619 CD PRO A 44 13.697 4.067 -0.922 1.00 0.00 C ATOM 0 HA PRO A 44 10.760 5.051 -0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.676 2.155 -0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.631 2.884 -1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.156 2.300 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.425 3.772 -2.630 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.414 3.435 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.271 4.739 -1.559 1.00 0.00 H new ATOM 627 N THR A 45 9.642 3.880 1.564 1.00 0.00 N ATOM 628 CA THR A 45 9.035 3.573 2.853 1.00 0.00 C ATOM 629 C THR A 45 7.678 2.903 2.668 1.00 0.00 C ATOM 630 O THR A 45 6.928 3.240 1.753 1.00 0.00 O ATOM 631 CB THR A 45 8.879 4.848 3.684 1.00 0.00 C ATOM 632 OG1 THR A 45 10.097 5.568 3.731 1.00 0.00 O ATOM 633 CG2 THR A 45 8.444 4.584 5.110 1.00 0.00 C ATOM 0 H THR A 45 8.975 4.002 0.802 1.00 0.00 H new ATOM 0 HA THR A 45 9.692 2.882 3.381 1.00 0.00 H new ATOM 0 HB THR A 45 8.100 5.424 3.185 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.976 6.380 4.266 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.353 5.530 5.644 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.481 4.074 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.185 3.958 5.606 1.00 0.00 H new ATOM 641 N CYS A 46 7.368 1.952 3.545 1.00 0.00 N ATOM 642 CA CYS A 46 6.101 1.236 3.478 1.00 0.00 C ATOM 643 C CYS A 46 5.057 1.891 4.377 1.00 0.00 C ATOM 644 O CYS A 46 4.799 1.426 5.487 1.00 0.00 O ATOM 645 CB CYS A 46 6.295 -0.228 3.880 1.00 0.00 C ATOM 646 SG CYS A 46 6.164 -1.403 2.493 1.00 0.00 S ATOM 0 H CYS A 46 7.977 1.661 4.309 1.00 0.00 H new ATOM 0 HA CYS A 46 5.743 1.277 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.274 -0.339 4.345 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.552 -0.488 4.634 1.00 0.00 H new ATOM 651 N VAL A 47 4.457 2.973 3.890 1.00 0.00 N ATOM 652 CA VAL A 47 3.441 3.690 4.650 1.00 0.00 C ATOM 653 C VAL A 47 2.092 2.987 4.551 1.00 0.00 C ATOM 654 O VAL A 47 1.685 2.553 3.472 1.00 0.00 O ATOM 655 CB VAL A 47 3.289 5.142 4.159 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.553 5.938 4.445 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.954 5.173 2.675 1.00 0.00 C ATOM 0 H VAL A 47 4.657 3.372 2.973 1.00 0.00 H new ATOM 0 HA VAL A 47 3.770 3.702 5.689 1.00 0.00 H new ATOM 0 HB VAL A 47 2.465 5.605 4.703 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.427 6.961 4.091 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.743 5.946 5.518 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.397 5.478 3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.851 6.207 2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.753 4.692 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.018 4.642 2.502 1.00 0.00 H new ATOM 667 N CYS A 48 1.404 2.873 5.681 1.00 0.00 N ATOM 668 CA CYS A 48 0.102 2.217 5.718 1.00 0.00 C ATOM 669 C CYS A 48 -0.909 3.043 6.507 1.00 0.00 C ATOM 670 O CYS A 48 -0.830 3.137 7.732 1.00 0.00 O ATOM 671 CB CYS A 48 0.232 0.824 6.334 1.00 0.00 C ATOM 672 SG CYS A 48 1.396 -0.269 5.455 1.00 0.00 S ATOM 0 H CYS A 48 1.725 3.226 6.583 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.259 2.125 4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.556 0.925 7.370 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.751 0.352 6.352 1.00 0.00 H new ATOM 677 N ASP A 49 -1.860 3.641 5.795 1.00 0.00 N ATOM 678 CA ASP A 49 -2.890 4.459 6.431 1.00 0.00 C ATOM 679 C ASP A 49 -4.102 4.617 5.517 1.00 0.00 C ATOM 680 O ASP A 49 -3.998 5.175 4.428 1.00 0.00 O ATOM 681 CB ASP A 49 -2.327 5.835 6.794 1.00 0.00 C ATOM 682 CG ASP A 49 -2.843 6.337 8.127 1.00 0.00 C ATOM 683 OD1 ASP A 49 -2.343 5.870 9.172 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.747 7.199 8.128 1.00 0.00 O ATOM 0 H ASP A 49 -1.939 3.575 4.780 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.209 3.953 7.342 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.239 5.783 6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.589 6.549 6.014 1.00 0.00 H new ATOM 689 N ARG A 50 -5.247 4.111 5.962 1.00 0.00 N ATOM 690 CA ARG A 50 -6.474 4.195 5.176 1.00 0.00 C ATOM 691 C ARG A 50 -7.703 3.992 6.056 1.00 0.00 C ATOM 692 O ARG A 50 -8.663 3.335 5.654 1.00 0.00 O ATOM 693 CB ARG A 50 -6.459 3.159 4.052 1.00 0.00 C ATOM 694 CG ARG A 50 -7.572 3.349 3.034 1.00 0.00 C ATOM 695 CD ARG A 50 -7.121 4.215 1.867 1.00 0.00 C ATOM 696 NE ARG A 50 -6.996 3.447 0.630 1.00 0.00 N ATOM 697 CZ ARG A 50 -6.585 3.964 -0.525 1.00 0.00 C ATOM 698 NH1 ARG A 50 -6.254 5.247 -0.606 1.00 0.00 N ATOM 699 NH2 ARG A 50 -6.501 3.196 -1.603 1.00 0.00 N ATOM 0 H ARG A 50 -5.352 3.639 6.860 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.525 5.192 4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.498 3.205 3.540 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.542 2.163 4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.896 2.377 2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.434 3.809 3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.835 5.025 1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.162 4.675 2.106 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.238 2.456 0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.314 5.842 0.220 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.940 5.637 -1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.752 2.209 -1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.186 3.593 -2.488 1.00 0.00 H new ATOM 713 N CYS A 51 -7.667 4.556 7.256 1.00 0.00 N ATOM 714 CA CYS A 51 -8.783 4.431 8.184 1.00 0.00 C ATOM 715 C CYS A 51 -9.707 5.640 8.090 1.00 0.00 C ATOM 716 O CYS A 51 -9.293 6.772 8.339 1.00 0.00 O ATOM 717 CB CYS A 51 -8.271 4.274 9.618 1.00 0.00 C ATOM 718 SG CYS A 51 -9.356 3.273 10.686 1.00 0.00 S ATOM 0 H CYS A 51 -6.881 5.102 7.609 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.350 3.541 7.911 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.282 3.817 9.592 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.154 5.263 10.061 1.00 0.00 H new