USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 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 47 GLN : amide:sc= -0.206 K(o=-0.43,f=-1) USER MOD Set 1.2: A 50 ASN : amide:sc= -0.226 K(o=-0.43,f=-0.94) USER MOD Set 2.1: A 24 GLN :FLIP amide:sc= 0.22 F(o=0.37,f=0.91) USER MOD Set 2.2: A 53 GLN :FLIP amide:sc= 0.691 F(o=0.37,f=0.91) USER MOD Single : A 19 ASN : amide:sc= 0.713 K(o=0.71,f=-0.51) USER MOD Single : A 21 ASN : amide:sc= 0.596 K(o=0.6,f=-9.2!) USER MOD Single : A 26 ASN : amide:sc= -0.33 X(o=-0.33,f=-0.12) USER MOD Single : A 30 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD Single : A 31 SER OG : rot 77:sc= 0.707 USER MOD Single : A 33 LYS NZ :NH3+ -119:sc= -0.11 (180deg=-0.866) USER MOD Single : A 39 SER OG : rot -35:sc= 0.114 USER MOD Single : A 41 ASN : amide:sc= -0.0899 X(o=-0.09,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0492) USER MOD Single : A 52 SER OG : rot -27:sc= 0.771 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.628 -8.924 -2.161 1.00 0.00 N ATOM 281 CA ASN A 19 -1.560 -9.838 -1.769 1.00 0.00 C ATOM 282 C ASN A 19 -0.957 -9.426 -0.424 1.00 0.00 C ATOM 283 O ASN A 19 -0.342 -10.255 0.245 1.00 0.00 O ATOM 284 CB ASN A 19 -0.459 -9.851 -2.831 1.00 0.00 C ATOM 285 CG ASN A 19 -0.913 -10.338 -4.207 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.057 -10.744 -4.400 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.002 -10.299 -5.181 1.00 0.00 N ATOM 0 HA ASN A 19 -1.989 -10.835 -1.675 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.056 -8.843 -2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.355 -10.487 -2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.246 -10.612 -6.121 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.939 -9.956 -4.986 1.00 0.00 H new ATOM 294 N LEU A 20 -1.135 -8.160 -0.021 1.00 0.00 N ATOM 295 CA LEU A 20 -0.745 -7.682 1.296 1.00 0.00 C ATOM 296 C LEU A 20 -1.770 -8.128 2.337 1.00 0.00 C ATOM 297 O LEU A 20 -2.794 -8.725 2.008 1.00 0.00 O ATOM 298 CB LEU A 20 -0.643 -6.147 1.285 1.00 0.00 C ATOM 299 CG LEU A 20 0.354 -5.602 0.253 1.00 0.00 C ATOM 300 CD1 LEU A 20 0.453 -4.078 0.392 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.742 -6.211 0.449 1.00 0.00 C ATOM 0 H LEU A 20 -1.557 -7.441 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 20 0.227 -8.102 1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.628 -5.728 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.349 -5.804 2.277 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.006 -5.870 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.161 -3.691 -0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.527 -3.633 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.795 -3.826 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.426 -5.806 -0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.108 -5.969 1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.683 -7.294 0.337 1.00 0.00 H new ATOM 313 N ASN A 21 -1.485 -7.814 3.603 1.00 0.00 N ATOM 314 CA ASN A 21 -2.416 -7.932 4.714 1.00 0.00 C ATOM 315 C ASN A 21 -2.821 -6.519 5.141 1.00 0.00 C ATOM 316 O ASN A 21 -2.399 -5.537 4.527 1.00 0.00 O ATOM 317 CB ASN A 21 -1.776 -8.736 5.858 1.00 0.00 C ATOM 318 CG ASN A 21 -0.562 -8.058 6.494 1.00 0.00 C ATOM 319 OD1 ASN A 21 -0.074 -7.040 6.009 1.00 0.00 O ATOM 320 ND2 ASN A 21 -0.067 -8.627 7.593 1.00 0.00 N ATOM 0 H ASN A 21 -0.571 -7.461 3.886 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.313 -8.477 4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.526 -8.911 6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.476 -9.712 5.478 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.743 -8.217 8.059 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.498 -9.472 7.968 1.00 0.00 H new ATOM 327 N ALA A 22 -3.632 -6.415 6.198 1.00 0.00 N ATOM 328 CA ALA A 22 -4.043 -5.135 6.754 1.00 0.00 C ATOM 329 C ALA A 22 -2.823 -4.330 7.207 1.00 0.00 C ATOM 330 O ALA A 22 -2.676 -3.173 6.828 1.00 0.00 O ATOM 331 CB ALA A 22 -5.012 -5.369 7.915 1.00 0.00 C ATOM 0 H ALA A 22 -4.019 -7.221 6.689 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.554 -4.556 5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.320 -4.410 8.331 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.889 -5.906 7.554 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.518 -5.958 8.688 1.00 0.00 H new ATOM 337 N ASP A 23 -1.952 -4.946 8.014 1.00 0.00 N ATOM 338 CA ASP A 23 -0.820 -4.290 8.657 1.00 0.00 C ATOM 339 C ASP A 23 0.051 -3.533 7.653 1.00 0.00 C ATOM 340 O ASP A 23 0.299 -2.341 7.824 1.00 0.00 O ATOM 341 CB ASP A 23 0.016 -5.325 9.423 1.00 0.00 C ATOM 342 CG ASP A 23 -0.816 -6.081 10.456 1.00 0.00 C ATOM 343 OD1 ASP A 23 -1.479 -7.058 10.044 1.00 0.00 O ATOM 344 OD2 ASP A 23 -0.777 -5.668 11.635 1.00 0.00 O ATOM 0 H ASP A 23 -2.021 -5.938 8.240 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.215 -3.554 9.357 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.450 -6.034 8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.845 -4.824 9.922 1.00 0.00 H new ATOM 349 N GLN A 24 0.515 -4.229 6.609 1.00 0.00 N ATOM 350 CA GLN A 24 1.440 -3.675 5.631 1.00 0.00 C ATOM 351 C GLN A 24 0.767 -2.600 4.778 1.00 0.00 C ATOM 352 O GLN A 24 1.326 -1.514 4.623 1.00 0.00 O ATOM 353 CB GLN A 24 2.037 -4.796 4.770 1.00 0.00 C ATOM 354 CG GLN A 24 2.906 -5.737 5.622 1.00 0.00 C ATOM 355 CD GLN A 24 3.651 -6.788 4.797 1.00 0.00 C ATOM 356 OE1 GLN A 24 3.000 -7.376 3.792 1.00 0.00 O flip ATOM 357 NE2 GLN A 24 4.818 -7.065 5.064 1.00 0.00 N flip ATOM 0 H GLN A 24 0.254 -5.197 6.424 1.00 0.00 H new ATOM 0 HA GLN A 24 2.258 -3.189 6.164 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.235 -5.363 4.297 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.638 -4.365 3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.630 -5.144 6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.274 -6.241 6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.289 -6.598 5.839 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.316 -7.762 4.511 1.00 0.00 H new ATOM 366 N ARG A 25 -0.423 -2.884 4.226 1.00 0.00 N ATOM 367 CA ARG A 25 -1.105 -1.926 3.366 1.00 0.00 C ATOM 368 C ARG A 25 -1.455 -0.651 4.139 1.00 0.00 C ATOM 369 O ARG A 25 -1.163 0.443 3.667 1.00 0.00 O ATOM 370 CB ARG A 25 -2.294 -2.562 2.626 1.00 0.00 C ATOM 371 CG ARG A 25 -3.607 -2.614 3.415 1.00 0.00 C ATOM 372 CD ARG A 25 -4.692 -3.321 2.597 1.00 0.00 C ATOM 373 NE ARG A 25 -4.434 -4.761 2.477 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.177 -5.603 1.739 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.172 -5.151 0.963 1.00 0.00 N ATOM 376 NH2 ARG A 25 -4.930 -6.917 1.771 1.00 0.00 N ATOM 0 H ARG A 25 -0.923 -3.763 4.363 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.419 -1.619 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.466 -2.007 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.021 -3.578 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.452 -3.140 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.930 -1.603 3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.662 -3.164 3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.745 -2.877 1.603 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.639 -5.147 2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.376 -4.152 0.926 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.725 -5.806 0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.177 -7.280 2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.494 -7.556 1.211 1.00 0.00 H new ATOM 390 N ASN A 26 -2.047 -0.784 5.334 1.00 0.00 N ATOM 391 CA ASN A 26 -2.376 0.353 6.186 1.00 0.00 C ATOM 392 C ASN A 26 -1.113 1.097 6.623 1.00 0.00 C ATOM 393 O ASN A 26 -1.142 2.319 6.741 1.00 0.00 O ATOM 394 CB ASN A 26 -3.216 -0.078 7.399 1.00 0.00 C ATOM 395 CG ASN A 26 -4.561 -0.712 7.030 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.969 -1.698 7.638 1.00 0.00 O ATOM 397 ND2 ASN A 26 -5.270 -0.155 6.044 1.00 0.00 N ATOM 0 H ASN A 26 -2.309 -1.686 5.732 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.982 1.042 5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.641 -0.789 7.992 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.397 0.792 8.031 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.173 -0.548 5.780 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.908 0.664 5.555 1.00 0.00 H new ATOM 404 N GLY A 27 -0.001 0.381 6.835 1.00 0.00 N ATOM 405 CA GLY A 27 1.304 0.989 7.051 1.00 0.00 C ATOM 406 C GLY A 27 1.619 1.999 5.947 1.00 0.00 C ATOM 407 O GLY A 27 1.985 3.139 6.233 1.00 0.00 O ATOM 0 H GLY A 27 0.011 -0.639 6.860 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.323 1.485 8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.072 0.216 7.073 1.00 0.00 H new ATOM 411 N PHE A 28 1.448 1.585 4.684 1.00 0.00 N ATOM 412 CA PHE A 28 1.627 2.471 3.545 1.00 0.00 C ATOM 413 C PHE A 28 0.603 3.611 3.534 1.00 0.00 C ATOM 414 O PHE A 28 0.991 4.728 3.212 1.00 0.00 O ATOM 415 CB PHE A 28 1.644 1.692 2.223 1.00 0.00 C ATOM 416 CG PHE A 28 2.876 0.831 2.003 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.159 1.413 2.019 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.740 -0.535 1.690 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.299 0.625 1.784 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.881 -1.319 1.447 1.00 0.00 C ATOM 421 CZ PHE A 28 5.160 -0.742 1.497 1.00 0.00 C ATOM 0 H PHE A 28 1.184 0.632 4.433 1.00 0.00 H new ATOM 0 HA PHE A 28 2.606 2.939 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.761 1.054 2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.563 2.401 1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.267 2.470 2.213 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.758 -0.981 1.637 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.282 1.071 1.824 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.773 -2.370 1.221 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.035 -1.349 1.315 1.00 0.00 H new ATOM 431 N ILE A 29 -0.672 3.374 3.887 1.00 0.00 N ATOM 432 CA ILE A 29 -1.673 4.444 3.977 1.00 0.00 C ATOM 433 C ILE A 29 -1.178 5.560 4.900 1.00 0.00 C ATOM 434 O ILE A 29 -1.199 6.727 4.510 1.00 0.00 O ATOM 435 CB ILE A 29 -3.044 3.919 4.458 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.666 2.859 3.534 1.00 0.00 C ATOM 437 CG2 ILE A 29 -4.038 5.072 4.655 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.108 3.393 2.173 1.00 0.00 C ATOM 0 H ILE A 29 -1.032 2.447 4.115 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.812 4.844 2.973 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.844 3.430 5.412 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.942 2.059 3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.527 2.417 4.035 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.995 4.674 4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.649 5.765 5.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.178 5.597 3.710 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.535 2.581 1.585 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.857 4.172 2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.248 3.808 1.648 1.00 0.00 H new ATOM 450 N GLN A 30 -0.732 5.207 6.114 1.00 0.00 N ATOM 451 CA GLN A 30 -0.207 6.175 7.067 1.00 0.00 C ATOM 452 C GLN A 30 0.989 6.920 6.472 1.00 0.00 C ATOM 453 O GLN A 30 1.041 8.144 6.554 1.00 0.00 O ATOM 454 CB GLN A 30 0.169 5.497 8.392 1.00 0.00 C ATOM 455 CG GLN A 30 -1.021 4.850 9.115 1.00 0.00 C ATOM 456 CD GLN A 30 -2.148 5.840 9.399 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.094 6.583 10.376 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.177 5.852 8.548 1.00 0.00 N ATOM 0 H GLN A 30 -0.728 4.246 6.455 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.990 6.903 7.279 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.923 4.734 8.198 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.625 6.236 9.051 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.407 4.031 8.509 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.678 4.417 10.055 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.185 5.219 7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.955 6.494 8.698 1.00 0.00 H new ATOM 467 N SER A 31 1.931 6.194 5.857 1.00 0.00 N ATOM 468 CA SER A 31 3.086 6.790 5.195 1.00 0.00 C ATOM 469 C SER A 31 2.665 7.805 4.124 1.00 0.00 C ATOM 470 O SER A 31 3.301 8.844 3.977 1.00 0.00 O ATOM 471 CB SER A 31 3.971 5.699 4.581 1.00 0.00 C ATOM 472 OG SER A 31 4.315 4.727 5.546 1.00 0.00 O ATOM 0 H SER A 31 1.909 5.175 5.807 1.00 0.00 H new ATOM 0 HA SER A 31 3.659 7.328 5.950 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.447 5.224 3.751 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.876 6.147 4.172 1.00 0.00 H new ATOM 0 HG SER A 31 3.549 4.136 5.703 1.00 0.00 H new ATOM 478 N LEU A 32 1.593 7.505 3.381 1.00 0.00 N ATOM 479 CA LEU A 32 1.069 8.333 2.302 1.00 0.00 C ATOM 480 C LEU A 32 0.411 9.601 2.857 1.00 0.00 C ATOM 481 O LEU A 32 0.578 10.681 2.294 1.00 0.00 O ATOM 482 CB LEU A 32 0.092 7.495 1.459 1.00 0.00 C ATOM 483 CG LEU A 32 0.278 7.679 -0.053 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.417 6.532 -0.793 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.265 9.025 -0.542 1.00 0.00 C ATOM 0 H LEU A 32 1.053 6.651 3.523 1.00 0.00 H new ATOM 0 HA LEU A 32 1.885 8.664 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.221 6.442 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.930 7.763 1.727 1.00 0.00 H new ATOM 0 HG LEU A 32 1.347 7.667 -0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.286 6.660 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.021 5.582 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.480 6.536 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.111 9.110 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.331 9.089 -0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.260 9.835 -0.035 1.00 0.00 H new ATOM 497 N LYS A 33 -0.326 9.474 3.968 1.00 0.00 N ATOM 498 CA LYS A 33 -0.889 10.611 4.686 1.00 0.00 C ATOM 499 C LYS A 33 0.224 11.526 5.204 1.00 0.00 C ATOM 500 O LYS A 33 0.131 12.744 5.061 1.00 0.00 O ATOM 501 CB LYS A 33 -1.781 10.127 5.838 1.00 0.00 C ATOM 502 CG LYS A 33 -3.129 9.624 5.313 1.00 0.00 C ATOM 503 CD LYS A 33 -4.011 9.108 6.455 1.00 0.00 C ATOM 504 CE LYS A 33 -5.470 8.953 6.005 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.613 8.001 4.891 1.00 0.00 N ATOM 0 H LYS A 33 -0.546 8.572 4.391 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.505 11.187 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.277 9.328 6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.943 10.941 6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.642 10.431 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.965 8.827 4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.632 8.148 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.959 9.797 7.298 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.074 8.616 6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.860 9.925 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.011 8.491 4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.681 7.611 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.248 7.228 5.174 1.00 0.00 H new ATOM 519 N ASP A 34 1.272 10.943 5.798 1.00 0.00 N ATOM 520 CA ASP A 34 2.412 11.679 6.329 1.00 0.00 C ATOM 521 C ASP A 34 3.176 12.392 5.211 1.00 0.00 C ATOM 522 O ASP A 34 3.550 13.553 5.368 1.00 0.00 O ATOM 523 CB ASP A 34 3.352 10.730 7.089 1.00 0.00 C ATOM 524 CG ASP A 34 2.691 10.037 8.281 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.791 10.656 8.890 1.00 0.00 O ATOM 526 OD2 ASP A 34 3.105 8.892 8.567 1.00 0.00 O ATOM 0 H ASP A 34 1.347 9.933 5.922 1.00 0.00 H new ATOM 0 HA ASP A 34 2.034 12.434 7.019 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.724 9.972 6.400 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.216 11.293 7.441 1.00 0.00 H new ATOM 531 N ASP A 35 3.412 11.691 4.095 1.00 0.00 N ATOM 532 CA ASP A 35 4.216 12.153 2.972 1.00 0.00 C ATOM 533 C ASP A 35 3.364 12.162 1.697 1.00 0.00 C ATOM 534 O ASP A 35 3.505 11.265 0.866 1.00 0.00 O ATOM 535 CB ASP A 35 5.444 11.244 2.827 1.00 0.00 C ATOM 536 CG ASP A 35 6.297 11.238 4.093 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.087 12.194 4.251 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.144 10.279 4.881 1.00 0.00 O ATOM 0 H ASP A 35 3.032 10.755 3.951 1.00 0.00 H new ATOM 0 HA ASP A 35 4.563 13.172 3.147 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.120 10.228 2.602 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.047 11.580 1.984 1.00 0.00 H new ATOM 543 N PRO A 36 2.484 13.163 1.517 1.00 0.00 N ATOM 544 CA PRO A 36 1.624 13.267 0.346 1.00 0.00 C ATOM 545 C PRO A 36 2.444 13.527 -0.921 1.00 0.00 C ATOM 546 O PRO A 36 2.090 13.043 -1.994 1.00 0.00 O ATOM 547 CB PRO A 36 0.656 14.413 0.650 1.00 0.00 C ATOM 548 CG PRO A 36 1.452 15.305 1.599 1.00 0.00 C ATOM 549 CD PRO A 36 2.266 14.294 2.406 1.00 0.00 C ATOM 0 HA PRO A 36 1.084 12.340 0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.367 14.946 -0.256 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.262 14.052 1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.093 16.002 1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.800 15.901 2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.213 14.724 2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.730 13.988 3.304 1.00 0.00 H new ATOM 585 N SER A 39 3.660 10.311 -2.755 1.00 0.00 N ATOM 586 CA SER A 39 2.568 9.422 -3.123 1.00 0.00 C ATOM 587 C SER A 39 3.041 8.356 -4.113 1.00 0.00 C ATOM 588 O SER A 39 2.784 7.172 -3.911 1.00 0.00 O ATOM 589 CB SER A 39 1.397 10.238 -3.686 1.00 0.00 C ATOM 590 OG SER A 39 1.814 11.059 -4.758 1.00 0.00 O ATOM 0 HA SER A 39 2.221 8.900 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.611 9.564 -4.026 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.968 10.856 -2.897 1.00 0.00 H new ATOM 0 HG SER A 39 2.724 11.381 -4.589 1.00 0.00 H new ATOM 596 N ALA A 40 3.742 8.783 -5.172 1.00 0.00 N ATOM 597 CA ALA A 40 4.278 7.910 -6.208 1.00 0.00 C ATOM 598 C ALA A 40 5.222 6.858 -5.623 1.00 0.00 C ATOM 599 O ALA A 40 5.131 5.685 -5.978 1.00 0.00 O ATOM 600 CB ALA A 40 4.993 8.757 -7.264 1.00 0.00 C ATOM 0 H ALA A 40 3.953 9.768 -5.329 1.00 0.00 H new ATOM 0 HA ALA A 40 3.451 7.374 -6.674 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.395 8.107 -8.041 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.286 9.458 -7.708 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.807 9.310 -6.796 1.00 0.00 H new ATOM 606 N ASN A 41 6.124 7.276 -4.726 1.00 0.00 N ATOM 607 CA ASN A 41 7.072 6.383 -4.076 1.00 0.00 C ATOM 608 C ASN A 41 6.335 5.327 -3.254 1.00 0.00 C ATOM 609 O ASN A 41 6.590 4.138 -3.420 1.00 0.00 O ATOM 610 CB ASN A 41 8.037 7.194 -3.204 1.00 0.00 C ATOM 611 CG ASN A 41 9.060 6.297 -2.509 1.00 0.00 C ATOM 612 OD1 ASN A 41 10.136 6.049 -3.046 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.733 5.812 -1.309 1.00 0.00 N ATOM 0 H ASN A 41 6.211 8.249 -4.434 1.00 0.00 H new ATOM 0 HA ASN A 41 7.653 5.863 -4.837 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.556 7.928 -3.821 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.472 7.749 -2.455 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.387 5.213 -0.806 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.829 6.041 -0.896 1.00 0.00 H new ATOM 620 N VAL A 42 5.425 5.763 -2.374 1.00 0.00 N ATOM 621 CA VAL A 42 4.652 4.879 -1.509 1.00 0.00 C ATOM 622 C VAL A 42 3.844 3.876 -2.340 1.00 0.00 C ATOM 623 O VAL A 42 3.828 2.692 -2.010 1.00 0.00 O ATOM 624 CB VAL A 42 3.773 5.716 -0.564 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.786 4.836 0.211 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.643 6.461 0.460 1.00 0.00 C ATOM 0 H VAL A 42 5.206 6.751 -2.245 1.00 0.00 H new ATOM 0 HA VAL A 42 5.328 4.289 -0.890 1.00 0.00 H new ATOM 0 HB VAL A 42 3.223 6.422 -1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.181 5.460 0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.137 4.313 -0.491 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.337 4.109 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.005 7.048 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.209 5.740 1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.332 7.124 -0.062 1.00 0.00 H new ATOM 636 N LEU A 43 3.192 4.334 -3.418 1.00 0.00 N ATOM 637 CA LEU A 43 2.495 3.468 -4.363 1.00 0.00 C ATOM 638 C LEU A 43 3.453 2.437 -4.963 1.00 0.00 C ATOM 639 O LEU A 43 3.102 1.264 -5.065 1.00 0.00 O ATOM 640 CB LEU A 43 1.848 4.305 -5.478 1.00 0.00 C ATOM 641 CG LEU A 43 0.568 5.019 -5.019 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.225 6.152 -5.993 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.611 4.040 -4.972 1.00 0.00 C ATOM 0 H LEU A 43 3.137 5.324 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 43 1.712 2.935 -3.824 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.565 5.046 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.614 3.658 -6.323 1.00 0.00 H new ATOM 0 HG LEU A 43 0.744 5.421 -4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.684 6.654 -5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.046 6.869 -6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.069 5.740 -6.990 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.508 4.566 -4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.777 3.623 -5.965 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.387 3.234 -4.273 1.00 0.00 H new ATOM 655 N GLY A 44 4.658 2.874 -5.348 1.00 0.00 N ATOM 656 CA GLY A 44 5.709 2.006 -5.853 1.00 0.00 C ATOM 657 C GLY A 44 6.015 0.882 -4.865 1.00 0.00 C ATOM 658 O GLY A 44 5.909 -0.289 -5.218 1.00 0.00 O ATOM 0 H GLY A 44 4.927 3.857 -5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.406 1.581 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.611 2.590 -6.035 1.00 0.00 H new ATOM 662 N GLU A 45 6.380 1.241 -3.628 1.00 0.00 N ATOM 663 CA GLU A 45 6.702 0.293 -2.568 1.00 0.00 C ATOM 664 C GLU A 45 5.542 -0.671 -2.308 1.00 0.00 C ATOM 665 O GLU A 45 5.764 -1.872 -2.167 1.00 0.00 O ATOM 666 CB GLU A 45 7.077 1.042 -1.282 1.00 0.00 C ATOM 667 CG GLU A 45 8.347 1.892 -1.420 1.00 0.00 C ATOM 668 CD GLU A 45 9.569 1.042 -1.757 1.00 0.00 C ATOM 669 OE1 GLU A 45 10.053 0.352 -0.833 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.995 1.093 -2.931 1.00 0.00 O ATOM 0 H GLU A 45 6.459 2.215 -3.337 1.00 0.00 H new ATOM 0 HA GLU A 45 7.557 -0.299 -2.895 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.247 1.686 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.218 0.320 -0.478 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.200 2.640 -2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.526 2.431 -0.490 1.00 0.00 H new ATOM 677 N ALA A 46 4.311 -0.150 -2.250 1.00 0.00 N ATOM 678 CA ALA A 46 3.112 -0.944 -2.034 1.00 0.00 C ATOM 679 C ALA A 46 2.928 -1.988 -3.133 1.00 0.00 C ATOM 680 O ALA A 46 2.700 -3.157 -2.827 1.00 0.00 O ATOM 681 CB ALA A 46 1.893 -0.027 -1.915 1.00 0.00 C ATOM 0 H ALA A 46 4.125 0.848 -2.354 1.00 0.00 H new ATOM 0 HA ALA A 46 3.222 -1.491 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.999 -0.629 -1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.030 0.653 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.781 0.550 -2.833 1.00 0.00 H new ATOM 687 N GLN A 47 3.035 -1.580 -4.403 1.00 0.00 N ATOM 688 CA GLN A 47 2.871 -2.484 -5.531 1.00 0.00 C ATOM 689 C GLN A 47 4.000 -3.516 -5.586 1.00 0.00 C ATOM 690 O GLN A 47 3.742 -4.674 -5.894 1.00 0.00 O ATOM 691 CB GLN A 47 2.756 -1.698 -6.844 1.00 0.00 C ATOM 692 CG GLN A 47 2.456 -2.614 -8.043 1.00 0.00 C ATOM 693 CD GLN A 47 1.209 -3.475 -7.833 1.00 0.00 C ATOM 694 OE1 GLN A 47 1.307 -4.682 -7.618 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.028 -2.857 -7.889 1.00 0.00 N ATOM 0 H GLN A 47 3.237 -0.616 -4.670 1.00 0.00 H new ATOM 0 HA GLN A 47 1.941 -3.035 -5.392 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.966 -0.952 -6.752 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.685 -1.157 -7.025 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.325 -2.004 -8.937 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.314 -3.262 -8.223 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.015 -1.854 -8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.832 -3.387 -7.751 1.00 0.00 H new ATOM 704 N LYS A 48 5.242 -3.116 -5.290 1.00 0.00 N ATOM 705 CA LYS A 48 6.375 -4.033 -5.251 1.00 0.00 C ATOM 706 C LYS A 48 6.159 -5.103 -4.179 1.00 0.00 C ATOM 707 O LYS A 48 6.338 -6.289 -4.452 1.00 0.00 O ATOM 708 CB LYS A 48 7.679 -3.261 -5.008 1.00 0.00 C ATOM 709 CG LYS A 48 8.113 -2.428 -6.224 1.00 0.00 C ATOM 710 CD LYS A 48 8.734 -3.294 -7.330 1.00 0.00 C ATOM 711 CE LYS A 48 9.257 -2.436 -8.488 1.00 0.00 C ATOM 712 NZ LYS A 48 8.170 -1.721 -9.180 1.00 0.00 N ATOM 0 H LYS A 48 5.484 -2.149 -5.072 1.00 0.00 H new ATOM 0 HA LYS A 48 6.454 -4.534 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.551 -2.602 -4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.471 -3.965 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.250 -1.895 -6.624 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.834 -1.675 -5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.551 -3.885 -6.916 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.990 -3.997 -7.704 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.980 -1.715 -8.107 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.784 -3.071 -9.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.548 -1.249 -10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.433 -2.399 -9.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.760 -1.010 -8.541 1.00 0.00 H new ATOM 726 N LEU A 49 5.767 -4.691 -2.967 1.00 0.00 N ATOM 727 CA LEU A 49 5.516 -5.602 -1.859 1.00 0.00 C ATOM 728 C LEU A 49 4.363 -6.555 -2.201 1.00 0.00 C ATOM 729 O LEU A 49 4.479 -7.762 -2.000 1.00 0.00 O ATOM 730 CB LEU A 49 5.252 -4.792 -0.580 1.00 0.00 C ATOM 731 CG LEU A 49 5.228 -5.652 0.697 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.616 -6.185 1.058 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.744 -4.807 1.877 1.00 0.00 C ATOM 0 H LEU A 49 5.616 -3.710 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 49 6.394 -6.223 -1.682 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.021 -4.027 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.298 -4.274 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 49 4.561 -6.491 0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.550 -6.786 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.993 -6.801 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.295 -5.349 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.728 -5.418 2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.419 -3.964 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.740 -4.437 1.672 1.00 0.00 H new ATOM 745 N ASN A 50 3.264 -6.011 -2.738 1.00 0.00 N ATOM 746 CA ASN A 50 2.103 -6.768 -3.189 1.00 0.00 C ATOM 747 C ASN A 50 2.527 -7.833 -4.205 1.00 0.00 C ATOM 748 O ASN A 50 2.305 -9.023 -3.989 1.00 0.00 O ATOM 749 CB ASN A 50 1.072 -5.784 -3.765 1.00 0.00 C ATOM 750 CG ASN A 50 -0.173 -6.465 -4.328 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.127 -6.729 -3.599 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.175 -6.740 -5.634 1.00 0.00 N ATOM 0 H ASN A 50 3.161 -5.005 -2.872 1.00 0.00 H new ATOM 0 HA ASN A 50 1.643 -7.299 -2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.772 -5.086 -2.984 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.543 -5.197 -4.553 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.988 -7.185 -6.060 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.636 -6.505 -6.206 1.00 0.00 H new ATOM 759 N ASP A 51 3.149 -7.399 -5.305 1.00 0.00 N ATOM 760 CA ASP A 51 3.606 -8.246 -6.396 1.00 0.00 C ATOM 761 C ASP A 51 4.532 -9.360 -5.901 1.00 0.00 C ATOM 762 O ASP A 51 4.340 -10.518 -6.266 1.00 0.00 O ATOM 763 CB ASP A 51 4.303 -7.373 -7.446 1.00 0.00 C ATOM 764 CG ASP A 51 4.804 -8.203 -8.624 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.962 -8.532 -9.487 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.019 -8.496 -8.638 1.00 0.00 O ATOM 0 H ASP A 51 3.353 -6.412 -5.460 1.00 0.00 H new ATOM 0 HA ASP A 51 2.743 -8.737 -6.846 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.610 -6.612 -7.805 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.141 -6.850 -6.986 1.00 0.00 H new ATOM 771 N SER A 52 5.529 -9.013 -5.076 1.00 0.00 N ATOM 772 CA SER A 52 6.498 -9.967 -4.548 1.00 0.00 C ATOM 773 C SER A 52 5.830 -11.067 -3.716 1.00 0.00 C ATOM 774 O SER A 52 6.318 -12.195 -3.700 1.00 0.00 O ATOM 775 CB SER A 52 7.589 -9.240 -3.755 1.00 0.00 C ATOM 776 OG SER A 52 7.068 -8.666 -2.577 1.00 0.00 O ATOM 0 H SER A 52 5.682 -8.056 -4.758 1.00 0.00 H new ATOM 0 HA SER A 52 6.969 -10.465 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.384 -9.940 -3.500 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.035 -8.462 -4.375 1.00 0.00 H new ATOM 0 HG SER A 52 6.115 -8.474 -2.701 1.00 0.00 H new ATOM 782 N GLN A 53 4.704 -10.757 -3.057 1.00 0.00 N ATOM 783 CA GLN A 53 3.937 -11.722 -2.279 1.00 0.00 C ATOM 784 C GLN A 53 2.911 -12.401 -3.195 1.00 0.00 C ATOM 785 O GLN A 53 1.723 -12.447 -2.886 1.00 0.00 O ATOM 786 CB GLN A 53 3.264 -11.005 -1.097 1.00 0.00 C ATOM 787 CG GLN A 53 4.296 -10.521 -0.068 1.00 0.00 C ATOM 788 CD GLN A 53 3.695 -9.686 1.066 1.00 0.00 C ATOM 789 OE1 GLN A 53 2.393 -9.811 1.334 1.00 0.00 O flip ATOM 790 NE2 GLN A 53 4.411 -8.925 1.712 1.00 0.00 N flip ATOM 0 H GLN A 53 4.302 -9.819 -3.053 1.00 0.00 H new ATOM 0 HA GLN A 53 4.590 -12.494 -1.871 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.690 -10.155 -1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.558 -11.681 -0.615 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.802 -11.387 0.360 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.055 -9.929 -0.580 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.403 -8.846 1.489 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.013 -8.372 2.471 1.00 0.00 H new