USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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 Set 1.1: A 21 ASN : amide:sc= 0.108 K(o=0.57,f=-8.1!) USER MOD Set 1.2: A 24 GLN : amide:sc= 0.237 X(o=0.57,f=0.31) USER MOD Set 1.3: A 53 GLN : amide:sc= 0.221 X(o=0.57,f=0.31) USER MOD Set 2.1: A 47 GLN : amide:sc= 0.0508 K(o=0.19,f=-0.46) USER MOD Set 2.2: A 50 ASN : amide:sc= 0.135 K(o=0.19,f=-0.46) USER MOD Single : A 19 ASN : amide:sc= 0.436 K(o=0.44,f=-0.2) USER MOD Single : A 26 ASN : amide:sc= 0.858 K(o=0.86,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.28) USER MOD Single : A 31 SER OG : rot 72:sc= 0.732 USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0434) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 48 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0346) USER MOD Single : A 52 SER OG : rot -77:sc= 0.441 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.694 -8.782 -2.123 1.00 0.00 N ATOM 281 CA ASN A 19 -1.593 -9.629 -1.671 1.00 0.00 C ATOM 282 C ASN A 19 -0.959 -9.031 -0.417 1.00 0.00 C ATOM 283 O ASN A 19 -0.384 -9.765 0.386 1.00 0.00 O ATOM 284 CB ASN A 19 -0.536 -9.778 -2.768 1.00 0.00 C ATOM 285 CG ASN A 19 -1.113 -10.222 -4.111 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.077 -10.982 -4.166 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.518 -9.747 -5.207 1.00 0.00 N ATOM 0 HA ASN A 19 -1.991 -10.617 -1.439 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.022 -8.826 -2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.212 -10.502 -2.445 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.862 -10.013 -6.130 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.280 -9.118 -5.122 1.00 0.00 H new ATOM 294 N LEU A 20 -1.076 -7.708 -0.235 1.00 0.00 N ATOM 295 CA LEU A 20 -0.716 -7.066 1.016 1.00 0.00 C ATOM 296 C LEU A 20 -1.702 -7.501 2.096 1.00 0.00 C ATOM 297 O LEU A 20 -2.895 -7.642 1.830 1.00 0.00 O ATOM 298 CB LEU A 20 -0.789 -5.540 0.895 1.00 0.00 C ATOM 299 CG LEU A 20 0.091 -4.927 -0.198 1.00 0.00 C ATOM 300 CD1 LEU A 20 0.007 -3.398 -0.137 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.547 -5.341 -0.021 1.00 0.00 C ATOM 0 H LEU A 20 -1.420 -7.067 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 20 0.304 -7.357 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.824 -5.256 0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.508 -5.102 1.853 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.270 -5.288 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.635 -2.968 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.026 -3.084 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.352 -3.053 0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.151 -4.893 -0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.907 -5.000 0.950 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.626 -6.427 -0.076 1.00 0.00 H new ATOM 313 N ASN A 21 -1.198 -7.676 3.321 1.00 0.00 N ATOM 314 CA ASN A 21 -2.030 -7.872 4.497 1.00 0.00 C ATOM 315 C ASN A 21 -2.347 -6.498 5.093 1.00 0.00 C ATOM 316 O ASN A 21 -1.757 -5.492 4.692 1.00 0.00 O ATOM 317 CB ASN A 21 -1.335 -8.815 5.493 1.00 0.00 C ATOM 318 CG ASN A 21 -0.015 -8.282 6.049 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.376 -7.150 5.785 1.00 0.00 O ATOM 320 ND2 ASN A 21 0.685 -9.100 6.835 1.00 0.00 N ATOM 0 H ASN A 21 -0.197 -7.685 3.519 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.971 -8.355 4.234 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.013 -9.010 6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.149 -9.770 5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.571 -8.789 7.234 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.335 -10.036 7.037 1.00 0.00 H new ATOM 327 N ALA A 22 -3.290 -6.459 6.041 1.00 0.00 N ATOM 328 CA ALA A 22 -3.781 -5.223 6.633 1.00 0.00 C ATOM 329 C ALA A 22 -2.639 -4.373 7.193 1.00 0.00 C ATOM 330 O ALA A 22 -2.534 -3.198 6.855 1.00 0.00 O ATOM 331 CB ALA A 22 -4.813 -5.544 7.716 1.00 0.00 C ATOM 0 H ALA A 22 -3.734 -7.296 6.418 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.260 -4.634 5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.178 -4.616 8.157 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.647 -6.089 7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.350 -6.156 8.490 1.00 0.00 H new ATOM 337 N ASP A 23 -1.787 -4.963 8.037 1.00 0.00 N ATOM 338 CA ASP A 23 -0.686 -4.262 8.687 1.00 0.00 C ATOM 339 C ASP A 23 0.252 -3.580 7.683 1.00 0.00 C ATOM 340 O ASP A 23 0.571 -2.406 7.864 1.00 0.00 O ATOM 341 CB ASP A 23 0.058 -5.193 9.656 1.00 0.00 C ATOM 342 CG ASP A 23 0.430 -6.538 9.042 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.473 -7.402 8.999 1.00 0.00 O ATOM 344 OD2 ASP A 23 1.603 -6.681 8.634 1.00 0.00 O ATOM 0 H ASP A 23 -1.847 -5.950 8.288 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.115 -3.453 9.278 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.965 -4.696 10.000 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.565 -5.363 10.534 1.00 0.00 H new ATOM 349 N GLN A 24 0.687 -4.285 6.629 1.00 0.00 N ATOM 350 CA GLN A 24 1.594 -3.711 5.640 1.00 0.00 C ATOM 351 C GLN A 24 0.923 -2.579 4.857 1.00 0.00 C ATOM 352 O GLN A 24 1.499 -1.497 4.747 1.00 0.00 O ATOM 353 CB GLN A 24 2.145 -4.793 4.701 1.00 0.00 C ATOM 354 CG GLN A 24 3.123 -5.718 5.446 1.00 0.00 C ATOM 355 CD GLN A 24 3.673 -6.851 4.578 1.00 0.00 C ATOM 356 OE1 GLN A 24 4.885 -7.027 4.484 1.00 0.00 O ATOM 357 NE2 GLN A 24 2.794 -7.631 3.949 1.00 0.00 N ATOM 0 H GLN A 24 0.422 -5.253 6.444 1.00 0.00 H new ATOM 0 HA GLN A 24 2.438 -3.278 6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.322 -5.380 4.293 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.652 -4.325 3.857 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.955 -5.124 5.825 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.617 -6.147 6.311 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.794 -7.456 4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.121 -8.402 3.368 1.00 0.00 H new ATOM 366 N ARG A 25 -0.280 -2.812 4.309 1.00 0.00 N ATOM 367 CA ARG A 25 -0.928 -1.811 3.470 1.00 0.00 C ATOM 368 C ARG A 25 -1.320 -0.569 4.266 1.00 0.00 C ATOM 369 O ARG A 25 -1.011 0.537 3.834 1.00 0.00 O ATOM 370 CB ARG A 25 -2.075 -2.399 2.643 1.00 0.00 C ATOM 371 CG ARG A 25 -3.342 -2.794 3.400 1.00 0.00 C ATOM 372 CD ARG A 25 -4.181 -3.670 2.464 1.00 0.00 C ATOM 373 NE ARG A 25 -5.447 -4.072 3.077 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.274 -4.998 2.563 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.990 -5.613 1.404 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.400 -5.312 3.217 1.00 0.00 N ATOM 0 H ARG A 25 -0.811 -3.674 4.433 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.192 -1.474 2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.349 -1.672 1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.701 -3.281 2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.091 -3.337 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.901 -1.908 3.701 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.382 -3.126 1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.612 -4.559 2.192 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.719 -3.621 3.950 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.135 -5.380 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.629 -6.314 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.624 -4.849 4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.033 -6.014 2.834 1.00 0.00 H new ATOM 390 N ASN A 26 -1.961 -0.734 5.430 1.00 0.00 N ATOM 391 CA ASN A 26 -2.278 0.385 6.312 1.00 0.00 C ATOM 392 C ASN A 26 -1.001 1.085 6.789 1.00 0.00 C ATOM 393 O ASN A 26 -1.012 2.296 6.993 1.00 0.00 O ATOM 394 CB ASN A 26 -3.161 -0.051 7.486 1.00 0.00 C ATOM 395 CG ASN A 26 -4.594 -0.334 7.034 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.456 0.536 7.128 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.861 -1.544 6.541 1.00 0.00 N ATOM 0 H ASN A 26 -2.270 -1.641 5.780 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.855 1.108 5.736 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.740 -0.945 7.947 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.166 0.728 8.248 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.805 -1.770 6.228 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.121 -2.243 6.477 1.00 0.00 H new ATOM 404 N GLY A 27 0.103 0.342 6.938 1.00 0.00 N ATOM 405 CA GLY A 27 1.418 0.918 7.170 1.00 0.00 C ATOM 406 C GLY A 27 1.748 1.946 6.086 1.00 0.00 C ATOM 407 O GLY A 27 2.120 3.076 6.399 1.00 0.00 O ATOM 0 H GLY A 27 0.101 -0.677 6.900 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.446 1.392 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.171 0.130 7.175 1.00 0.00 H new ATOM 411 N PHE A 28 1.591 1.561 4.812 1.00 0.00 N ATOM 412 CA PHE A 28 1.800 2.468 3.692 1.00 0.00 C ATOM 413 C PHE A 28 0.770 3.601 3.651 1.00 0.00 C ATOM 414 O PHE A 28 1.145 4.711 3.288 1.00 0.00 O ATOM 415 CB PHE A 28 1.880 1.716 2.354 1.00 0.00 C ATOM 416 CG PHE A 28 3.198 1.005 2.088 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.416 1.712 2.166 1.00 0.00 C ATOM 418 CD2 PHE A 28 3.202 -0.323 1.620 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.631 1.075 1.862 1.00 0.00 C ATOM 420 CE2 PHE A 28 4.419 -0.951 1.293 1.00 0.00 C ATOM 421 CZ PHE A 28 5.633 -0.263 1.438 1.00 0.00 C ATOM 0 H PHE A 28 1.317 0.617 4.538 1.00 0.00 H new ATOM 0 HA PHE A 28 2.769 2.940 3.855 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.076 0.981 2.320 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.698 2.425 1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.415 2.751 2.462 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.271 -0.860 1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.562 1.614 1.954 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.418 -1.968 0.929 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.567 -0.762 1.224 1.00 0.00 H new ATOM 431 N ILE A 29 -0.498 3.369 4.025 1.00 0.00 N ATOM 432 CA ILE A 29 -1.486 4.447 4.125 1.00 0.00 C ATOM 433 C ILE A 29 -0.968 5.528 5.075 1.00 0.00 C ATOM 434 O ILE A 29 -0.979 6.704 4.720 1.00 0.00 O ATOM 435 CB ILE A 29 -2.863 3.926 4.590 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.502 2.928 3.611 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.843 5.073 4.880 1.00 0.00 C ATOM 438 CD1 ILE A 29 -3.916 3.520 2.262 1.00 0.00 C ATOM 0 H ILE A 29 -0.860 2.445 4.262 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.627 4.873 3.132 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.663 3.388 5.517 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.798 2.115 3.433 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.381 2.491 4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.799 4.662 5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.436 5.709 5.666 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.990 5.663 3.976 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.356 2.739 1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.648 4.312 2.421 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.040 3.931 1.761 1.00 0.00 H new ATOM 450 N GLN A 30 -0.508 5.136 6.269 1.00 0.00 N ATOM 451 CA GLN A 30 0.036 6.066 7.248 1.00 0.00 C ATOM 452 C GLN A 30 1.296 6.757 6.722 1.00 0.00 C ATOM 453 O GLN A 30 1.450 7.960 6.918 1.00 0.00 O ATOM 454 CB GLN A 30 0.299 5.352 8.581 1.00 0.00 C ATOM 455 CG GLN A 30 -1.001 4.914 9.271 1.00 0.00 C ATOM 456 CD GLN A 30 -1.907 6.097 9.611 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.977 6.253 9.027 1.00 0.00 O ATOM 458 NE2 GLN A 30 -1.482 6.936 10.557 1.00 0.00 N ATOM 0 H GLN A 30 -0.505 4.164 6.577 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.706 6.845 7.424 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.927 4.479 8.406 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.854 6.016 9.244 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.539 4.223 8.622 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.759 4.371 10.184 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.587 6.773 11.019 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.052 7.741 10.818 1.00 0.00 H new ATOM 467 N SER A 31 2.186 6.022 6.043 1.00 0.00 N ATOM 468 CA SER A 31 3.371 6.606 5.421 1.00 0.00 C ATOM 469 C SER A 31 2.979 7.711 4.433 1.00 0.00 C ATOM 470 O SER A 31 3.588 8.778 4.422 1.00 0.00 O ATOM 471 CB SER A 31 4.200 5.525 4.720 1.00 0.00 C ATOM 472 OG SER A 31 4.526 4.481 5.613 1.00 0.00 O ATOM 0 H SER A 31 2.102 5.014 5.912 1.00 0.00 H new ATOM 0 HA SER A 31 3.982 7.053 6.206 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.641 5.124 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.113 5.964 4.319 1.00 0.00 H new ATOM 0 HG SER A 31 3.724 3.950 5.803 1.00 0.00 H new ATOM 478 N LEU A 32 1.953 7.452 3.614 1.00 0.00 N ATOM 479 CA LEU A 32 1.423 8.399 2.643 1.00 0.00 C ATOM 480 C LEU A 32 0.801 9.601 3.363 1.00 0.00 C ATOM 481 O LEU A 32 1.010 10.741 2.963 1.00 0.00 O ATOM 482 CB LEU A 32 0.390 7.692 1.749 1.00 0.00 C ATOM 483 CG LEU A 32 0.434 8.138 0.282 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.689 7.434 -0.486 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.302 9.654 0.129 1.00 0.00 C ATOM 0 H LEU A 32 1.462 6.558 3.613 1.00 0.00 H new ATOM 0 HA LEU A 32 2.232 8.769 2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.557 6.616 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.608 7.878 2.146 1.00 0.00 H new ATOM 0 HG LEU A 32 1.407 7.862 -0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.666 7.745 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.550 6.355 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.651 7.701 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.339 9.918 -0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.648 9.981 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.121 10.145 0.654 1.00 0.00 H new ATOM 497 N LYS A 33 0.038 9.349 4.433 1.00 0.00 N ATOM 498 CA LYS A 33 -0.592 10.379 5.247 1.00 0.00 C ATOM 499 C LYS A 33 0.463 11.341 5.806 1.00 0.00 C ATOM 500 O LYS A 33 0.261 12.554 5.787 1.00 0.00 O ATOM 501 CB LYS A 33 -1.409 9.710 6.361 1.00 0.00 C ATOM 502 CG LYS A 33 -2.303 10.703 7.108 1.00 0.00 C ATOM 503 CD LYS A 33 -3.094 9.964 8.196 1.00 0.00 C ATOM 504 CE LYS A 33 -3.979 10.916 9.008 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.042 11.516 8.185 1.00 0.00 N ATOM 0 H LYS A 33 -0.159 8.403 4.758 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.270 10.973 4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.027 8.922 5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.731 9.233 7.068 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.696 11.489 7.556 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.988 11.187 6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.715 9.196 7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.401 9.454 8.865 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.427 10.373 9.840 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.363 11.706 9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.688 12.058 8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.618 12.150 7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.573 10.764 7.701 1.00 0.00 H new ATOM 519 N ASP A 34 1.588 10.797 6.286 1.00 0.00 N ATOM 520 CA ASP A 34 2.714 11.573 6.787 1.00 0.00 C ATOM 521 C ASP A 34 3.386 12.354 5.653 1.00 0.00 C ATOM 522 O ASP A 34 3.689 13.534 5.820 1.00 0.00 O ATOM 523 CB ASP A 34 3.731 10.651 7.476 1.00 0.00 C ATOM 524 CG ASP A 34 3.145 9.868 8.652 1.00 0.00 C ATOM 525 OD1 ASP A 34 2.261 10.425 9.339 1.00 0.00 O ATOM 526 OD2 ASP A 34 3.598 8.719 8.847 1.00 0.00 O ATOM 0 H ASP A 34 1.737 9.789 6.335 1.00 0.00 H new ATOM 0 HA ASP A 34 2.338 12.289 7.517 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.127 9.948 6.743 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.570 11.249 7.830 1.00 0.00 H new ATOM 531 N ASP A 35 3.623 11.692 4.513 1.00 0.00 N ATOM 532 CA ASP A 35 4.323 12.243 3.358 1.00 0.00 C ATOM 533 C ASP A 35 3.387 12.267 2.143 1.00 0.00 C ATOM 534 O ASP A 35 3.523 11.420 1.261 1.00 0.00 O ATOM 535 CB ASP A 35 5.570 11.395 3.075 1.00 0.00 C ATOM 536 CG ASP A 35 6.577 11.464 4.220 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.454 10.629 5.142 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.453 12.352 4.149 1.00 0.00 O ATOM 0 H ASP A 35 3.321 10.728 4.370 1.00 0.00 H new ATOM 0 HA ASP A 35 4.634 13.267 3.565 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.275 10.358 2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.042 11.739 2.155 1.00 0.00 H new ATOM 543 N PRO A 36 2.438 13.220 2.067 1.00 0.00 N ATOM 544 CA PRO A 36 1.480 13.309 0.971 1.00 0.00 C ATOM 545 C PRO A 36 2.178 13.569 -0.366 1.00 0.00 C ATOM 546 O PRO A 36 1.708 13.106 -1.403 1.00 0.00 O ATOM 547 CB PRO A 36 0.513 14.434 1.351 1.00 0.00 C ATOM 548 CG PRO A 36 1.342 15.315 2.282 1.00 0.00 C ATOM 549 CD PRO A 36 2.222 14.303 3.013 1.00 0.00 C ATOM 0 HA PRO A 36 0.944 12.370 0.831 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.173 14.985 0.474 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.376 14.048 1.849 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.936 16.042 1.728 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.713 15.877 2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.167 14.753 3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.735 13.942 3.919 1.00 0.00 H new ATOM 585 N SER A 39 3.331 10.415 -2.766 1.00 0.00 N ATOM 586 CA SER A 39 2.200 9.590 -3.163 1.00 0.00 C ATOM 587 C SER A 39 2.649 8.505 -4.144 1.00 0.00 C ATOM 588 O SER A 39 2.400 7.323 -3.913 1.00 0.00 O ATOM 589 CB SER A 39 1.098 10.480 -3.752 1.00 0.00 C ATOM 590 OG SER A 39 -0.069 9.729 -4.003 1.00 0.00 O ATOM 0 HA SER A 39 1.791 9.082 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.872 11.292 -3.061 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.449 10.937 -4.678 1.00 0.00 H new ATOM 0 HG SER A 39 -0.761 10.314 -4.377 1.00 0.00 H new ATOM 596 N ALA A 40 3.316 8.914 -5.230 1.00 0.00 N ATOM 597 CA ALA A 40 3.813 8.018 -6.265 1.00 0.00 C ATOM 598 C ALA A 40 4.817 7.010 -5.702 1.00 0.00 C ATOM 599 O ALA A 40 4.751 5.829 -6.035 1.00 0.00 O ATOM 600 CB ALA A 40 4.444 8.843 -7.390 1.00 0.00 C ATOM 0 H ALA A 40 3.526 9.896 -5.411 1.00 0.00 H new ATOM 0 HA ALA A 40 2.974 7.446 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.817 8.175 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.695 9.511 -7.815 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.270 9.431 -6.990 1.00 0.00 H new ATOM 606 N ASN A 41 5.743 7.474 -4.853 1.00 0.00 N ATOM 607 CA ASN A 41 6.766 6.633 -4.247 1.00 0.00 C ATOM 608 C ASN A 41 6.121 5.545 -3.386 1.00 0.00 C ATOM 609 O ASN A 41 6.367 4.364 -3.612 1.00 0.00 O ATOM 610 CB ASN A 41 7.732 7.499 -3.429 1.00 0.00 C ATOM 611 CG ASN A 41 8.833 6.680 -2.753 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.214 5.617 -3.237 1.00 0.00 O ATOM 613 ND2 ASN A 41 9.354 7.172 -1.627 1.00 0.00 N ATOM 0 H ASN A 41 5.798 8.452 -4.570 1.00 0.00 H new ATOM 0 HA ASN A 41 7.336 6.136 -5.032 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.188 8.243 -4.082 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.171 8.043 -2.669 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.092 6.662 -1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.014 8.058 -1.252 1.00 0.00 H new ATOM 620 N VAL A 42 5.294 5.942 -2.412 1.00 0.00 N ATOM 621 CA VAL A 42 4.614 5.021 -1.508 1.00 0.00 C ATOM 622 C VAL A 42 3.743 4.029 -2.285 1.00 0.00 C ATOM 623 O VAL A 42 3.749 2.840 -1.972 1.00 0.00 O ATOM 624 CB VAL A 42 3.820 5.817 -0.460 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.898 4.908 0.359 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.781 6.522 0.509 1.00 0.00 C ATOM 0 H VAL A 42 5.079 6.923 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 42 5.353 4.422 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 42 3.216 6.546 -1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.353 5.506 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.190 4.414 -0.306 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.494 4.157 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.207 7.083 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.396 5.779 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.422 7.205 -0.048 1.00 0.00 H new ATOM 636 N LEU A 43 3.009 4.504 -3.300 1.00 0.00 N ATOM 637 CA LEU A 43 2.218 3.651 -4.179 1.00 0.00 C ATOM 638 C LEU A 43 3.110 2.615 -4.871 1.00 0.00 C ATOM 639 O LEU A 43 2.751 1.441 -4.940 1.00 0.00 O ATOM 640 CB LEU A 43 1.467 4.527 -5.193 1.00 0.00 C ATOM 641 CG LEU A 43 0.623 3.737 -6.207 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.473 2.913 -5.522 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.019 4.717 -7.195 1.00 0.00 C ATOM 0 H LEU A 43 2.951 5.496 -3.530 1.00 0.00 H new ATOM 0 HA LEU A 43 1.485 3.098 -3.592 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.816 5.213 -4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.190 5.136 -5.736 1.00 0.00 H new ATOM 0 HG LEU A 43 1.283 3.043 -6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.045 2.371 -6.275 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.017 2.203 -4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.138 3.578 -4.971 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.619 4.164 -7.918 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.656 5.415 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.761 5.269 -7.719 1.00 0.00 H new ATOM 655 N GLY A 44 4.275 3.046 -5.372 1.00 0.00 N ATOM 656 CA GLY A 44 5.263 2.181 -5.997 1.00 0.00 C ATOM 657 C GLY A 44 5.723 1.081 -5.041 1.00 0.00 C ATOM 658 O GLY A 44 5.645 -0.097 -5.379 1.00 0.00 O ATOM 0 H GLY A 44 4.555 4.027 -5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.839 1.731 -6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.121 2.774 -6.312 1.00 0.00 H new ATOM 662 N GLU A 45 6.190 1.468 -3.848 1.00 0.00 N ATOM 663 CA GLU A 45 6.634 0.555 -2.801 1.00 0.00 C ATOM 664 C GLU A 45 5.545 -0.470 -2.471 1.00 0.00 C ATOM 665 O GLU A 45 5.826 -1.662 -2.366 1.00 0.00 O ATOM 666 CB GLU A 45 7.007 1.349 -1.544 1.00 0.00 C ATOM 667 CG GLU A 45 8.244 2.232 -1.744 1.00 0.00 C ATOM 668 CD GLU A 45 8.444 3.149 -0.542 1.00 0.00 C ATOM 669 OE1 GLU A 45 9.020 2.662 0.455 1.00 0.00 O ATOM 670 OE2 GLU A 45 8.013 4.319 -0.635 1.00 0.00 O ATOM 0 H GLU A 45 6.269 2.450 -3.583 1.00 0.00 H new ATOM 0 HA GLU A 45 7.510 0.016 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.164 1.974 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.190 0.656 -0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.126 1.607 -1.883 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.130 2.828 -2.649 1.00 0.00 H new ATOM 677 N ALA A 46 4.302 0.000 -2.317 1.00 0.00 N ATOM 678 CA ALA A 46 3.150 -0.843 -2.047 1.00 0.00 C ATOM 679 C ALA A 46 2.923 -1.855 -3.170 1.00 0.00 C ATOM 680 O ALA A 46 2.698 -3.029 -2.889 1.00 0.00 O ATOM 681 CB ALA A 46 1.917 0.028 -1.807 1.00 0.00 C ATOM 0 H ALA A 46 4.073 0.992 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 46 3.342 -1.421 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.056 -0.609 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.094 0.681 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.721 0.633 -2.692 1.00 0.00 H new ATOM 687 N GLN A 47 2.989 -1.416 -4.434 1.00 0.00 N ATOM 688 CA GLN A 47 2.800 -2.295 -5.580 1.00 0.00 C ATOM 689 C GLN A 47 3.916 -3.340 -5.672 1.00 0.00 C ATOM 690 O GLN A 47 3.645 -4.484 -6.019 1.00 0.00 O ATOM 691 CB GLN A 47 2.674 -1.477 -6.872 1.00 0.00 C ATOM 692 CG GLN A 47 2.379 -2.358 -8.098 1.00 0.00 C ATOM 693 CD GLN A 47 1.101 -3.184 -7.939 1.00 0.00 C ATOM 694 OE1 GLN A 47 1.153 -4.375 -7.637 1.00 0.00 O ATOM 695 NE2 GLN A 47 -0.056 -2.553 -8.145 1.00 0.00 N ATOM 0 H GLN A 47 3.174 -0.444 -4.683 1.00 0.00 H new ATOM 0 HA GLN A 47 1.867 -2.841 -5.441 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.878 -0.741 -6.757 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.598 -0.923 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.290 -1.726 -8.981 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.221 -3.029 -8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.060 -1.564 -8.394 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.937 -3.060 -8.053 1.00 0.00 H new ATOM 704 N LYS A 48 5.164 -2.969 -5.361 1.00 0.00 N ATOM 705 CA LYS A 48 6.280 -3.908 -5.332 1.00 0.00 C ATOM 706 C LYS A 48 6.051 -4.972 -4.254 1.00 0.00 C ATOM 707 O LYS A 48 6.210 -6.163 -4.516 1.00 0.00 O ATOM 708 CB LYS A 48 7.597 -3.156 -5.100 1.00 0.00 C ATOM 709 CG LYS A 48 7.985 -2.326 -6.330 1.00 0.00 C ATOM 710 CD LYS A 48 9.211 -1.458 -6.019 1.00 0.00 C ATOM 711 CE LYS A 48 9.541 -0.507 -7.175 1.00 0.00 C ATOM 712 NZ LYS A 48 9.900 -1.235 -8.404 1.00 0.00 N ATOM 0 H LYS A 48 5.423 -2.011 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 48 6.345 -4.415 -6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.498 -2.502 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.391 -3.868 -4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.202 -2.986 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.149 -1.694 -6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.027 -0.880 -5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.069 -2.099 -5.819 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.683 0.135 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.366 0.143 -6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.197 -0.557 -9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.681 -1.892 -8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.076 -1.771 -8.744 1.00 0.00 H new ATOM 726 N LEU A 49 5.667 -4.542 -3.046 1.00 0.00 N ATOM 727 CA LEU A 49 5.381 -5.432 -1.928 1.00 0.00 C ATOM 728 C LEU A 49 4.193 -6.355 -2.250 1.00 0.00 C ATOM 729 O LEU A 49 4.202 -7.528 -1.881 1.00 0.00 O ATOM 730 CB LEU A 49 5.173 -4.588 -0.661 1.00 0.00 C ATOM 731 CG LEU A 49 4.935 -5.412 0.615 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.108 -6.330 0.963 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.693 -4.478 1.803 1.00 0.00 C ATOM 0 H LEU A 49 5.547 -3.554 -2.821 1.00 0.00 H new ATOM 0 HA LEU A 49 6.226 -6.097 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.048 -3.955 -0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.322 -3.925 -0.816 1.00 0.00 H new ATOM 0 HG LEU A 49 4.063 -6.035 0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.879 -6.884 1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.277 -7.030 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.005 -5.731 1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.525 -5.070 2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.564 -3.839 1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.817 -3.860 1.607 1.00 0.00 H new ATOM 745 N ASN A 50 3.178 -5.836 -2.952 1.00 0.00 N ATOM 746 CA ASN A 50 2.020 -6.595 -3.410 1.00 0.00 C ATOM 747 C ASN A 50 2.444 -7.657 -4.427 1.00 0.00 C ATOM 748 O ASN A 50 2.111 -8.830 -4.279 1.00 0.00 O ATOM 749 CB ASN A 50 0.990 -5.623 -4.005 1.00 0.00 C ATOM 750 CG ASN A 50 -0.238 -6.333 -4.570 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.105 -6.781 -3.822 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.322 -6.430 -5.898 1.00 0.00 N ATOM 0 H ASN A 50 3.144 -4.853 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 50 1.564 -7.118 -2.570 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.674 -4.919 -3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.462 -5.040 -4.795 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.126 -6.889 -6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.418 -6.046 -6.485 1.00 0.00 H new ATOM 759 N ASP A 51 3.179 -7.237 -5.461 1.00 0.00 N ATOM 760 CA ASP A 51 3.635 -8.082 -6.553 1.00 0.00 C ATOM 761 C ASP A 51 4.504 -9.232 -6.040 1.00 0.00 C ATOM 762 O ASP A 51 4.289 -10.381 -6.417 1.00 0.00 O ATOM 763 CB ASP A 51 4.393 -7.221 -7.570 1.00 0.00 C ATOM 764 CG ASP A 51 4.890 -8.053 -8.748 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.056 -8.338 -9.635 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.093 -8.392 -8.739 1.00 0.00 O ATOM 0 H ASP A 51 3.479 -6.267 -5.558 1.00 0.00 H new ATOM 0 HA ASP A 51 2.771 -8.533 -7.041 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.741 -6.427 -7.934 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.240 -6.739 -7.081 1.00 0.00 H new ATOM 771 N SER A 52 5.479 -8.926 -5.177 1.00 0.00 N ATOM 772 CA SER A 52 6.367 -9.923 -4.592 1.00 0.00 C ATOM 773 C SER A 52 5.598 -10.976 -3.785 1.00 0.00 C ATOM 774 O SER A 52 5.998 -12.139 -3.774 1.00 0.00 O ATOM 775 CB SER A 52 7.444 -9.234 -3.748 1.00 0.00 C ATOM 776 OG SER A 52 6.862 -8.425 -2.751 1.00 0.00 O ATOM 0 H SER A 52 5.671 -7.974 -4.867 1.00 0.00 H new ATOM 0 HA SER A 52 6.857 -10.460 -5.404 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.084 -9.985 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.080 -8.625 -4.390 1.00 0.00 H new ATOM 0 HG SER A 52 6.535 -7.594 -3.154 1.00 0.00 H new ATOM 782 N GLN A 53 4.496 -10.584 -3.130 1.00 0.00 N ATOM 783 CA GLN A 53 3.652 -11.489 -2.355 1.00 0.00 C ATOM 784 C GLN A 53 2.538 -12.121 -3.204 1.00 0.00 C ATOM 785 O GLN A 53 1.670 -12.792 -2.648 1.00 0.00 O ATOM 786 CB GLN A 53 3.060 -10.730 -1.159 1.00 0.00 C ATOM 787 CG GLN A 53 4.135 -10.367 -0.126 1.00 0.00 C ATOM 788 CD GLN A 53 3.537 -9.566 1.028 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.508 -10.016 2.171 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.054 -8.363 0.725 1.00 0.00 N ATOM 0 H GLN A 53 4.167 -9.619 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 53 4.274 -12.310 -2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.572 -9.821 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.292 -11.341 -0.685 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.597 -11.276 0.259 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.924 -9.787 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.096 -8.024 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.642 -7.781 1.454 1.00 0.00 H new