USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 19 ASN : amide:sc= 0.505 K(o=0.5,f=-0.098) USER MOD Single : A 21 ASN : amide:sc= 0.553 K(o=0.55,f=-6.3!) USER MOD Single : A 24 GLN : amide:sc= -0.337 K(o=-0.34,f=-1.6) USER MOD Single : A 26 ASN : amide:sc= -0.558 X(o=-0.56,f=-0.14) USER MOD Single : A 30 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.2) USER MOD Single : A 31 SER OG : rot 75:sc= 0.387 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -88:sc= 0.617 USER MOD Single : A 41 ASN : amide:sc= -0.0276 X(o=-0.028,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.361 X(o=0.36,f=-0.082) USER MOD Single : A 48 LYS NZ :NH3+ -152:sc= -0.197 (180deg=-0.712) USER MOD Single : A 50 ASN : amide:sc= -0.0319 K(o=-0.032,f=-0.62) USER MOD Single : A 52 SER OG : rot -29:sc= 0.873 USER MOD Single : A 53 GLN : amide:sc= -0.0251 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.550 -8.844 -1.880 1.00 0.00 N ATOM 281 CA ASN A 19 -1.451 -9.634 -1.333 1.00 0.00 C ATOM 282 C ASN A 19 -0.863 -8.955 -0.096 1.00 0.00 C ATOM 283 O ASN A 19 -0.242 -9.624 0.728 1.00 0.00 O ATOM 284 CB ASN A 19 -0.370 -9.858 -2.396 1.00 0.00 C ATOM 285 CG ASN A 19 -0.936 -10.435 -3.694 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.804 -11.305 -3.670 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.448 -9.952 -4.837 1.00 0.00 N ATOM 0 HA ASN A 19 -1.842 -10.606 -1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.127 -8.912 -2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.388 -10.535 -2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.795 -10.305 -5.729 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.272 -9.230 -4.819 1.00 0.00 H new ATOM 294 N LEU A 20 -1.070 -7.639 0.051 1.00 0.00 N ATOM 295 CA LEU A 20 -0.766 -6.936 1.287 1.00 0.00 C ATOM 296 C LEU A 20 -1.763 -7.393 2.349 1.00 0.00 C ATOM 297 O LEU A 20 -2.940 -7.578 2.043 1.00 0.00 O ATOM 298 CB LEU A 20 -0.909 -5.419 1.098 1.00 0.00 C ATOM 299 CG LEU A 20 -0.051 -4.834 -0.030 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.198 -3.310 -0.024 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.427 -5.198 0.114 1.00 0.00 C ATOM 0 H LEU A 20 -1.451 -7.043 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 20 0.259 -7.156 1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.955 -5.188 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.645 -4.923 2.032 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.402 -5.258 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.408 -2.883 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.244 -3.045 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.136 -2.916 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.991 -4.760 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.806 -4.812 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.538 -6.282 0.094 1.00 0.00 H new ATOM 313 N ASN A 21 -1.306 -7.555 3.594 1.00 0.00 N ATOM 314 CA ASN A 21 -2.191 -7.774 4.730 1.00 0.00 C ATOM 315 C ASN A 21 -2.577 -6.419 5.329 1.00 0.00 C ATOM 316 O ASN A 21 -2.194 -5.372 4.804 1.00 0.00 O ATOM 317 CB ASN A 21 -1.534 -8.717 5.751 1.00 0.00 C ATOM 318 CG ASN A 21 -0.343 -8.106 6.489 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.212 -7.095 6.070 1.00 0.00 O ATOM 320 ND2 ASN A 21 0.055 -8.726 7.601 1.00 0.00 N ATOM 0 H ASN A 21 -0.316 -7.537 3.837 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.107 -8.268 4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.283 -9.022 6.482 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.205 -9.620 5.236 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.845 -8.361 8.133 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.431 -9.565 7.919 1.00 0.00 H new ATOM 327 N ALA A 22 -3.332 -6.443 6.433 1.00 0.00 N ATOM 328 CA ALA A 22 -3.754 -5.247 7.146 1.00 0.00 C ATOM 329 C ALA A 22 -2.546 -4.401 7.556 1.00 0.00 C ATOM 330 O ALA A 22 -2.501 -3.210 7.257 1.00 0.00 O ATOM 331 CB ALA A 22 -4.592 -5.644 8.362 1.00 0.00 C ATOM 0 H ALA A 22 -3.668 -7.308 6.856 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.368 -4.636 6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.907 -4.747 8.895 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.471 -6.198 8.033 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.996 -6.270 9.026 1.00 0.00 H new ATOM 337 N ASP A 23 -1.565 -5.020 8.225 1.00 0.00 N ATOM 338 CA ASP A 23 -0.360 -4.352 8.699 1.00 0.00 C ATOM 339 C ASP A 23 0.324 -3.561 7.581 1.00 0.00 C ATOM 340 O ASP A 23 0.616 -2.380 7.756 1.00 0.00 O ATOM 341 CB ASP A 23 0.596 -5.387 9.304 1.00 0.00 C ATOM 342 CG ASP A 23 1.884 -4.736 9.801 1.00 0.00 C ATOM 343 OD1 ASP A 23 1.840 -4.164 10.912 1.00 0.00 O ATOM 344 OD2 ASP A 23 2.887 -4.821 9.060 1.00 0.00 O ATOM 0 H ASP A 23 -1.593 -6.014 8.452 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.643 -3.634 9.469 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.104 -5.899 10.131 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.835 -6.144 8.557 1.00 0.00 H new ATOM 349 N GLN A 24 0.576 -4.212 6.440 1.00 0.00 N ATOM 350 CA GLN A 24 1.265 -3.608 5.312 1.00 0.00 C ATOM 351 C GLN A 24 0.468 -2.446 4.723 1.00 0.00 C ATOM 352 O GLN A 24 1.001 -1.342 4.626 1.00 0.00 O ATOM 353 CB GLN A 24 1.558 -4.666 4.241 1.00 0.00 C ATOM 354 CG GLN A 24 2.674 -5.634 4.661 1.00 0.00 C ATOM 355 CD GLN A 24 4.067 -5.007 4.635 1.00 0.00 C ATOM 356 OE1 GLN A 24 4.237 -3.831 4.322 1.00 0.00 O ATOM 357 NE2 GLN A 24 5.083 -5.809 4.956 1.00 0.00 N ATOM 0 H GLN A 24 0.302 -5.181 6.280 1.00 0.00 H new ATOM 0 HA GLN A 24 2.210 -3.203 5.673 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.649 -5.232 4.035 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.842 -4.170 3.313 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.468 -5.999 5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.662 -6.500 3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.905 -6.780 5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.038 -5.451 4.947 1.00 0.00 H new ATOM 366 N ARG A 25 -0.791 -2.680 4.323 1.00 0.00 N ATOM 367 CA ARG A 25 -1.591 -1.646 3.674 1.00 0.00 C ATOM 368 C ARG A 25 -1.763 -0.429 4.587 1.00 0.00 C ATOM 369 O ARG A 25 -1.603 0.700 4.129 1.00 0.00 O ATOM 370 CB ARG A 25 -2.924 -2.204 3.150 1.00 0.00 C ATOM 371 CG ARG A 25 -3.939 -2.518 4.256 1.00 0.00 C ATOM 372 CD ARG A 25 -5.212 -3.150 3.694 1.00 0.00 C ATOM 373 NE ARG A 25 -4.949 -4.455 3.076 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.839 -5.119 2.320 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.082 -4.646 2.152 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.491 -6.267 1.726 1.00 0.00 N ATOM 0 H ARG A 25 -1.270 -3.573 4.439 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.049 -1.299 2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.363 -1.483 2.460 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.728 -3.112 2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.488 -3.194 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.192 -1.601 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.942 -3.268 4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.654 -2.481 2.955 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.036 -4.883 3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.361 -3.773 2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.749 -5.159 1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.549 -6.639 1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.168 -6.770 1.152 1.00 0.00 H new ATOM 390 N ASN A 26 -2.055 -0.654 5.876 1.00 0.00 N ATOM 391 CA ASN A 26 -2.157 0.412 6.864 1.00 0.00 C ATOM 392 C ASN A 26 -0.819 1.141 7.000 1.00 0.00 C ATOM 393 O ASN A 26 -0.801 2.367 7.050 1.00 0.00 O ATOM 394 CB ASN A 26 -2.627 -0.129 8.224 1.00 0.00 C ATOM 395 CG ASN A 26 -4.019 -0.771 8.208 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.266 -1.721 8.948 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.943 -0.267 7.386 1.00 0.00 N ATOM 0 H ASN A 26 -2.226 -1.585 6.256 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.906 1.124 6.517 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.905 -0.866 8.576 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.626 0.688 8.945 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.879 -0.671 7.362 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.712 0.522 6.782 1.00 0.00 H new ATOM 404 N GLY A 27 0.294 0.398 7.042 1.00 0.00 N ATOM 405 CA GLY A 27 1.637 0.956 7.081 1.00 0.00 C ATOM 406 C GLY A 27 1.853 1.959 5.949 1.00 0.00 C ATOM 407 O GLY A 27 2.206 3.110 6.204 1.00 0.00 O ATOM 0 H GLY A 27 0.279 -0.622 7.050 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.802 1.446 8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.370 0.153 7.003 1.00 0.00 H new ATOM 411 N PHE A 28 1.623 1.528 4.702 1.00 0.00 N ATOM 412 CA PHE A 28 1.753 2.383 3.532 1.00 0.00 C ATOM 413 C PHE A 28 0.815 3.591 3.613 1.00 0.00 C ATOM 414 O PHE A 28 1.244 4.698 3.306 1.00 0.00 O ATOM 415 CB PHE A 28 1.539 1.577 2.243 1.00 0.00 C ATOM 416 CG PHE A 28 2.658 0.599 1.923 1.00 0.00 C ATOM 417 CD1 PHE A 28 3.953 1.082 1.653 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.407 -0.785 1.857 1.00 0.00 C ATOM 419 CE1 PHE A 28 4.998 0.187 1.373 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.458 -1.682 1.591 1.00 0.00 C ATOM 421 CZ PHE A 28 4.752 -1.195 1.339 1.00 0.00 C ATOM 0 H PHE A 28 1.341 0.572 4.484 1.00 0.00 H new ATOM 0 HA PHE A 28 2.770 2.775 3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.603 1.025 2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.429 2.270 1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.143 2.145 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.406 -1.159 2.011 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.993 0.562 1.183 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.270 -2.745 1.580 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.556 -1.882 1.120 1.00 0.00 H new ATOM 431 N ILE A 29 -0.443 3.404 4.032 1.00 0.00 N ATOM 432 CA ILE A 29 -1.397 4.500 4.201 1.00 0.00 C ATOM 433 C ILE A 29 -0.843 5.560 5.162 1.00 0.00 C ATOM 434 O ILE A 29 -0.877 6.746 4.840 1.00 0.00 O ATOM 435 CB ILE A 29 -2.771 3.949 4.635 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.440 3.276 3.423 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.683 5.051 5.193 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.606 2.359 3.807 1.00 0.00 C ATOM 0 H ILE A 29 -0.825 2.487 4.263 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.545 5.002 3.245 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.615 3.226 5.435 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.802 4.046 2.742 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.694 2.696 2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.639 4.618 5.486 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.211 5.509 6.062 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.847 5.809 4.428 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.033 1.917 2.907 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.245 1.568 4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.370 2.939 4.324 1.00 0.00 H new ATOM 450 N GLN A 30 -0.325 5.145 6.325 1.00 0.00 N ATOM 451 CA GLN A 30 0.275 6.058 7.291 1.00 0.00 C ATOM 452 C GLN A 30 1.472 6.793 6.682 1.00 0.00 C ATOM 453 O GLN A 30 1.602 7.999 6.878 1.00 0.00 O ATOM 454 CB GLN A 30 0.675 5.315 8.573 1.00 0.00 C ATOM 455 CG GLN A 30 -0.528 4.797 9.375 1.00 0.00 C ATOM 456 CD GLN A 30 -1.431 5.925 9.868 1.00 0.00 C ATOM 457 OE1 GLN A 30 -1.073 6.652 10.792 1.00 0.00 O ATOM 458 NE2 GLN A 30 -2.608 6.075 9.257 1.00 0.00 N ATOM 0 H GLN A 30 -0.313 4.168 6.617 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.473 6.805 7.558 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.318 4.474 8.312 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.263 5.982 9.203 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.109 4.116 8.753 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.171 4.222 10.229 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.869 5.451 8.493 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.246 6.813 9.554 1.00 0.00 H new ATOM 467 N SER A 31 2.334 6.089 5.938 1.00 0.00 N ATOM 468 CA SER A 31 3.453 6.705 5.232 1.00 0.00 C ATOM 469 C SER A 31 2.971 7.760 4.229 1.00 0.00 C ATOM 470 O SER A 31 3.594 8.810 4.093 1.00 0.00 O ATOM 471 CB SER A 31 4.296 5.634 4.532 1.00 0.00 C ATOM 472 OG SER A 31 4.707 4.648 5.455 1.00 0.00 O ATOM 0 H SER A 31 2.272 5.079 5.812 1.00 0.00 H new ATOM 0 HA SER A 31 4.076 7.213 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.717 5.173 3.732 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.169 6.094 4.070 1.00 0.00 H new ATOM 0 HG SER A 31 3.948 4.068 5.674 1.00 0.00 H new ATOM 478 N LEU A 32 1.861 7.480 3.534 1.00 0.00 N ATOM 479 CA LEU A 32 1.253 8.376 2.558 1.00 0.00 C ATOM 480 C LEU A 32 0.800 9.667 3.248 1.00 0.00 C ATOM 481 O LEU A 32 1.143 10.761 2.803 1.00 0.00 O ATOM 482 CB LEU A 32 0.081 7.658 1.864 1.00 0.00 C ATOM 483 CG LEU A 32 -0.043 7.990 0.371 1.00 0.00 C ATOM 484 CD1 LEU A 32 -1.150 7.123 -0.237 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.346 9.474 0.134 1.00 0.00 C ATOM 0 H LEU A 32 1.353 6.602 3.642 1.00 0.00 H new ATOM 0 HA LEU A 32 1.982 8.648 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.205 6.581 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.848 7.927 2.366 1.00 0.00 H new ATOM 0 HG LEU A 32 0.913 7.779 -0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.248 7.350 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.897 6.070 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.094 7.331 0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.425 9.663 -0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.287 9.735 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.458 10.081 0.551 1.00 0.00 H new ATOM 497 N LYS A 33 0.042 9.534 4.344 1.00 0.00 N ATOM 498 CA LYS A 33 -0.419 10.657 5.153 1.00 0.00 C ATOM 499 C LYS A 33 0.762 11.474 5.684 1.00 0.00 C ATOM 500 O LYS A 33 0.724 12.702 5.650 1.00 0.00 O ATOM 501 CB LYS A 33 -1.274 10.151 6.322 1.00 0.00 C ATOM 502 CG LYS A 33 -2.611 9.576 5.846 1.00 0.00 C ATOM 503 CD LYS A 33 -3.389 9.011 7.037 1.00 0.00 C ATOM 504 CE LYS A 33 -4.756 8.483 6.594 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.483 7.872 7.719 1.00 0.00 N ATOM 0 H LYS A 33 -0.270 8.628 4.694 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.025 11.304 4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.724 9.385 6.869 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.458 10.970 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.196 10.353 5.354 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.438 8.792 5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.817 8.208 7.502 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.521 9.787 7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.346 9.299 6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.625 7.747 5.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.405 7.524 7.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.929 7.078 8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.629 8.582 8.465 1.00 0.00 H new ATOM 519 N ASP A 34 1.800 10.788 6.177 1.00 0.00 N ATOM 520 CA ASP A 34 2.988 11.406 6.745 1.00 0.00 C ATOM 521 C ASP A 34 3.753 12.215 5.695 1.00 0.00 C ATOM 522 O ASP A 34 4.195 13.325 5.988 1.00 0.00 O ATOM 523 CB ASP A 34 3.877 10.326 7.371 1.00 0.00 C ATOM 524 CG ASP A 34 5.083 10.933 8.081 1.00 0.00 C ATOM 525 OD1 ASP A 34 4.869 11.512 9.169 1.00 0.00 O ATOM 526 OD2 ASP A 34 6.196 10.810 7.527 1.00 0.00 O ATOM 0 H ASP A 34 1.831 9.769 6.189 1.00 0.00 H new ATOM 0 HA ASP A 34 2.682 12.106 7.523 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.293 9.740 8.081 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.218 9.640 6.596 1.00 0.00 H new ATOM 531 N ASP A 35 3.906 11.663 4.484 1.00 0.00 N ATOM 532 CA ASP A 35 4.630 12.286 3.383 1.00 0.00 C ATOM 533 C ASP A 35 3.775 12.287 2.110 1.00 0.00 C ATOM 534 O ASP A 35 3.964 11.425 1.253 1.00 0.00 O ATOM 535 CB ASP A 35 5.950 11.537 3.152 1.00 0.00 C ATOM 536 CG ASP A 35 6.871 11.566 4.368 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.123 12.681 4.873 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.317 10.467 4.764 1.00 0.00 O ATOM 0 H ASP A 35 3.519 10.750 4.244 1.00 0.00 H new ATOM 0 HA ASP A 35 4.850 13.323 3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.733 10.501 2.892 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.468 11.978 2.300 1.00 0.00 H new ATOM 543 N PRO A 36 2.854 13.255 1.955 1.00 0.00 N ATOM 544 CA PRO A 36 2.104 13.472 0.722 1.00 0.00 C ATOM 545 C PRO A 36 3.033 13.669 -0.480 1.00 0.00 C ATOM 546 O PRO A 36 2.729 13.218 -1.583 1.00 0.00 O ATOM 547 CB PRO A 36 1.247 14.719 0.968 1.00 0.00 C ATOM 548 CG PRO A 36 1.110 14.758 2.488 1.00 0.00 C ATOM 549 CD PRO A 36 2.467 14.237 2.952 1.00 0.00 C ATOM 0 HA PRO A 36 1.490 12.604 0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.727 15.619 0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.276 14.643 0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.916 15.767 2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.292 14.129 2.839 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.198 15.043 3.017 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.399 13.788 3.943 1.00 0.00 H new ATOM 585 N SER A 39 3.856 10.455 -2.020 1.00 0.00 N ATOM 586 CA SER A 39 2.657 9.685 -2.334 1.00 0.00 C ATOM 587 C SER A 39 2.941 8.649 -3.425 1.00 0.00 C ATOM 588 O SER A 39 2.686 7.463 -3.231 1.00 0.00 O ATOM 589 CB SER A 39 1.517 10.622 -2.752 1.00 0.00 C ATOM 590 OG SER A 39 1.952 11.544 -3.731 1.00 0.00 O ATOM 0 HA SER A 39 2.350 9.147 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.685 10.036 -3.143 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.146 11.160 -1.880 1.00 0.00 H new ATOM 0 HG SER A 39 2.321 12.338 -3.291 1.00 0.00 H new ATOM 596 N ALA A 40 3.475 9.106 -4.564 1.00 0.00 N ATOM 597 CA ALA A 40 3.828 8.263 -5.698 1.00 0.00 C ATOM 598 C ALA A 40 4.807 7.158 -5.296 1.00 0.00 C ATOM 599 O ALA A 40 4.633 6.009 -5.694 1.00 0.00 O ATOM 600 CB ALA A 40 4.416 9.132 -6.813 1.00 0.00 C ATOM 0 H ALA A 40 3.675 10.094 -4.720 1.00 0.00 H new ATOM 0 HA ALA A 40 2.924 7.773 -6.060 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.681 8.503 -7.663 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.679 9.872 -7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.307 9.641 -6.446 1.00 0.00 H new ATOM 606 N ASN A 41 5.830 7.504 -4.503 1.00 0.00 N ATOM 607 CA ASN A 41 6.819 6.553 -4.015 1.00 0.00 C ATOM 608 C ASN A 41 6.151 5.469 -3.169 1.00 0.00 C ATOM 609 O ASN A 41 6.348 4.288 -3.432 1.00 0.00 O ATOM 610 CB ASN A 41 7.906 7.291 -3.227 1.00 0.00 C ATOM 611 CG ASN A 41 8.939 6.326 -2.648 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.914 5.987 -3.312 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.729 5.881 -1.406 1.00 0.00 N ATOM 0 H ASN A 41 5.989 8.460 -4.184 1.00 0.00 H new ATOM 0 HA ASN A 41 7.291 6.059 -4.865 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.404 8.009 -3.879 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.446 7.860 -2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.392 5.235 -0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.906 6.187 -0.887 1.00 0.00 H new ATOM 620 N VAL A 42 5.362 5.871 -2.166 1.00 0.00 N ATOM 621 CA VAL A 42 4.622 4.972 -1.286 1.00 0.00 C ATOM 622 C VAL A 42 3.741 4.018 -2.099 1.00 0.00 C ATOM 623 O VAL A 42 3.729 2.819 -1.826 1.00 0.00 O ATOM 624 CB VAL A 42 3.819 5.808 -0.272 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.721 5.003 0.430 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.759 6.371 0.802 1.00 0.00 C ATOM 0 H VAL A 42 5.220 6.856 -1.942 1.00 0.00 H new ATOM 0 HA VAL A 42 5.315 4.342 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 42 3.344 6.607 -0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.190 5.646 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.020 4.620 -0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.170 4.169 0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.184 6.961 1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.250 5.549 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.512 7.003 0.331 1.00 0.00 H new ATOM 636 N LEU A 43 3.019 4.543 -3.097 1.00 0.00 N ATOM 637 CA LEU A 43 2.199 3.755 -4.011 1.00 0.00 C ATOM 638 C LEU A 43 3.077 2.709 -4.713 1.00 0.00 C ATOM 639 O LEU A 43 2.742 1.527 -4.730 1.00 0.00 O ATOM 640 CB LEU A 43 1.506 4.702 -5.007 1.00 0.00 C ATOM 641 CG LEU A 43 0.174 4.188 -5.581 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.380 5.246 -6.543 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.305 2.858 -6.329 1.00 0.00 C ATOM 0 H LEU A 43 2.991 5.544 -3.291 1.00 0.00 H new ATOM 0 HA LEU A 43 1.422 3.216 -3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.326 5.656 -4.511 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.189 4.896 -5.834 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.495 4.012 -4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.325 4.899 -6.960 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.542 6.179 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.333 5.413 -7.350 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.672 2.555 -6.707 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.996 2.976 -7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.684 2.094 -5.650 1.00 0.00 H new ATOM 655 N GLY A 44 4.213 3.146 -5.273 1.00 0.00 N ATOM 656 CA GLY A 44 5.182 2.292 -5.944 1.00 0.00 C ATOM 657 C GLY A 44 5.658 1.144 -5.053 1.00 0.00 C ATOM 658 O GLY A 44 5.624 -0.011 -5.473 1.00 0.00 O ATOM 0 H GLY A 44 4.483 4.129 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.737 1.884 -6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.040 2.891 -6.251 1.00 0.00 H new ATOM 662 N GLU A 45 6.094 1.457 -3.827 1.00 0.00 N ATOM 663 CA GLU A 45 6.559 0.475 -2.856 1.00 0.00 C ATOM 664 C GLU A 45 5.450 -0.515 -2.507 1.00 0.00 C ATOM 665 O GLU A 45 5.704 -1.715 -2.442 1.00 0.00 O ATOM 666 CB GLU A 45 7.068 1.171 -1.586 1.00 0.00 C ATOM 667 CG GLU A 45 8.337 2.000 -1.815 1.00 0.00 C ATOM 668 CD GLU A 45 9.510 1.138 -2.270 1.00 0.00 C ATOM 669 OE1 GLU A 45 10.048 0.408 -1.409 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.848 1.220 -3.471 1.00 0.00 O ATOM 0 H GLU A 45 6.132 2.416 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 45 7.383 -0.078 -3.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.284 1.820 -1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.267 0.419 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.139 2.766 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.603 2.517 -0.893 1.00 0.00 H new ATOM 677 N ALA A 46 4.227 -0.020 -2.286 1.00 0.00 N ATOM 678 CA ALA A 46 3.075 -0.856 -1.986 1.00 0.00 C ATOM 679 C ALA A 46 2.807 -1.846 -3.120 1.00 0.00 C ATOM 680 O ALA A 46 2.626 -3.034 -2.864 1.00 0.00 O ATOM 681 CB ALA A 46 1.856 0.024 -1.702 1.00 0.00 C ATOM 0 H ALA A 46 4.015 0.977 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 46 3.286 -1.444 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.996 -0.607 -1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.064 0.670 -0.849 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.638 0.637 -2.577 1.00 0.00 H new ATOM 687 N GLN A 47 2.794 -1.360 -4.367 1.00 0.00 N ATOM 688 CA GLN A 47 2.563 -2.181 -5.546 1.00 0.00 C ATOM 689 C GLN A 47 3.675 -3.216 -5.722 1.00 0.00 C ATOM 690 O GLN A 47 3.393 -4.367 -6.048 1.00 0.00 O ATOM 691 CB GLN A 47 2.431 -1.281 -6.784 1.00 0.00 C ATOM 692 CG GLN A 47 2.129 -2.061 -8.072 1.00 0.00 C ATOM 693 CD GLN A 47 0.821 -2.849 -7.994 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.236 -2.336 -8.354 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.884 -4.098 -7.529 1.00 0.00 N ATOM 0 H GLN A 47 2.946 -0.374 -4.581 1.00 0.00 H new ATOM 0 HA GLN A 47 1.631 -2.732 -5.417 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.637 -0.554 -6.613 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.355 -0.719 -6.916 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.079 -1.365 -8.910 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.950 -2.748 -8.276 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.780 -4.490 -7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.036 -4.661 -7.463 1.00 0.00 H new ATOM 704 N LYS A 48 4.932 -2.811 -5.509 1.00 0.00 N ATOM 705 CA LYS A 48 6.088 -3.687 -5.617 1.00 0.00 C ATOM 706 C LYS A 48 6.013 -4.806 -4.578 1.00 0.00 C ATOM 707 O LYS A 48 6.253 -5.968 -4.903 1.00 0.00 O ATOM 708 CB LYS A 48 7.369 -2.852 -5.467 1.00 0.00 C ATOM 709 CG LYS A 48 8.662 -3.666 -5.622 1.00 0.00 C ATOM 710 CD LYS A 48 8.825 -4.426 -6.949 1.00 0.00 C ATOM 711 CE LYS A 48 8.876 -3.524 -8.191 1.00 0.00 C ATOM 712 NZ LYS A 48 7.537 -3.180 -8.701 1.00 0.00 N ATOM 0 H LYS A 48 5.170 -1.853 -5.254 1.00 0.00 H new ATOM 0 HA LYS A 48 6.100 -4.163 -6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.361 -2.055 -6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.367 -2.374 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.509 -2.990 -5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.715 -4.386 -4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.740 -5.017 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.997 -5.127 -7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.414 -2.608 -7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.441 -4.026 -8.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.590 -3.005 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.883 -3.967 -8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.192 -2.324 -8.221 1.00 0.00 H new ATOM 726 N LEU A 49 5.675 -4.461 -3.330 1.00 0.00 N ATOM 727 CA LEU A 49 5.564 -5.425 -2.249 1.00 0.00 C ATOM 728 C LEU A 49 4.401 -6.387 -2.511 1.00 0.00 C ATOM 729 O LEU A 49 4.548 -7.594 -2.334 1.00 0.00 O ATOM 730 CB LEU A 49 5.418 -4.703 -0.903 1.00 0.00 C ATOM 731 CG LEU A 49 5.830 -5.631 0.251 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.335 -5.543 0.518 1.00 0.00 C ATOM 733 CD2 LEU A 49 5.095 -5.264 1.538 1.00 0.00 C ATOM 0 H LEU A 49 5.472 -3.502 -3.049 1.00 0.00 H new ATOM 0 HA LEU A 49 6.477 -6.019 -2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.037 -3.806 -0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.386 -4.379 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 49 5.567 -6.645 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.598 -6.210 1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.881 -5.837 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.598 -4.519 0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.405 -5.936 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.334 -4.237 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.020 -5.357 1.382 1.00 0.00 H new ATOM 745 N ASN A 50 3.251 -5.860 -2.951 1.00 0.00 N ATOM 746 CA ASN A 50 2.097 -6.656 -3.346 1.00 0.00 C ATOM 747 C ASN A 50 2.490 -7.663 -4.429 1.00 0.00 C ATOM 748 O ASN A 50 2.181 -8.847 -4.314 1.00 0.00 O ATOM 749 CB ASN A 50 0.972 -5.733 -3.833 1.00 0.00 C ATOM 750 CG ASN A 50 -0.243 -6.523 -4.318 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.111 -6.887 -3.529 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.310 -6.793 -5.623 1.00 0.00 N ATOM 0 H ASN A 50 3.101 -4.855 -3.041 1.00 0.00 H new ATOM 0 HA ASN A 50 1.736 -7.216 -2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.673 -5.067 -3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.343 -5.104 -4.642 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.101 -7.318 -5.995 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.430 -6.474 -6.248 1.00 0.00 H new ATOM 759 N ASP A 51 3.171 -7.184 -5.476 1.00 0.00 N ATOM 760 CA ASP A 51 3.623 -7.993 -6.596 1.00 0.00 C ATOM 761 C ASP A 51 4.554 -9.114 -6.125 1.00 0.00 C ATOM 762 O ASP A 51 4.354 -10.268 -6.495 1.00 0.00 O ATOM 763 CB ASP A 51 4.303 -7.090 -7.632 1.00 0.00 C ATOM 764 CG ASP A 51 4.805 -7.889 -8.830 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.955 -8.239 -9.676 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.029 -8.138 -8.875 1.00 0.00 O ATOM 0 H ASP A 51 3.425 -6.200 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 51 2.763 -8.473 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.599 -6.329 -7.970 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.139 -6.567 -7.167 1.00 0.00 H new ATOM 771 N SER A 52 5.560 -8.783 -5.307 1.00 0.00 N ATOM 772 CA SER A 52 6.507 -9.762 -4.785 1.00 0.00 C ATOM 773 C SER A 52 5.811 -10.828 -3.929 1.00 0.00 C ATOM 774 O SER A 52 6.233 -11.982 -3.932 1.00 0.00 O ATOM 775 CB SER A 52 7.632 -9.059 -4.018 1.00 0.00 C ATOM 776 OG SER A 52 7.159 -8.495 -2.814 1.00 0.00 O ATOM 0 H SER A 52 5.736 -7.829 -4.992 1.00 0.00 H new ATOM 0 HA SER A 52 6.952 -10.287 -5.630 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.427 -9.772 -3.800 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.067 -8.278 -4.642 1.00 0.00 H new ATOM 0 HG SER A 52 6.216 -8.249 -2.916 1.00 0.00 H new ATOM 782 N GLN A 53 4.740 -10.448 -3.216 1.00 0.00 N ATOM 783 CA GLN A 53 3.961 -11.348 -2.374 1.00 0.00 C ATOM 784 C GLN A 53 2.817 -12.020 -3.149 1.00 0.00 C ATOM 785 O GLN A 53 1.973 -12.670 -2.534 1.00 0.00 O ATOM 786 CB GLN A 53 3.417 -10.564 -1.170 1.00 0.00 C ATOM 787 CG GLN A 53 4.541 -10.110 -0.230 1.00 0.00 C ATOM 788 CD GLN A 53 3.996 -9.292 0.937 1.00 0.00 C ATOM 789 OE1 GLN A 53 4.050 -9.724 2.086 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.471 -8.101 0.648 1.00 0.00 N ATOM 0 H GLN A 53 4.391 -9.490 -3.213 1.00 0.00 H new ATOM 0 HA GLN A 53 4.615 -12.148 -2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.865 -9.693 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.712 -11.187 -0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.072 -10.982 0.152 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.265 -9.515 -0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.444 -7.777 -0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.096 -7.514 1.394 1.00 0.00 H new