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= 0.11 K(o=-0.48,f=-6.3!) USER MOD Set 1.2: A 24 GLN : amide:sc= -0.123 X(o=-0.48,f=-0.33) USER MOD Set 1.3: A 53 GLN : amide:sc= -0.465 X(o=-0.48,f=-0.33) USER MOD Single : A 19 ASN : amide:sc= 0.585 K(o=0.59,f=-0.13) USER MOD Single : A 26 ASN : amide:sc= 0.887 K(o=0.89,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.35) USER MOD Single : A 31 SER OG : rot 75:sc= 0.789 USER MOD Single : A 33 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0716) USER MOD Single : A 39 SER OG : rot -29:sc= 0.303 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.357 X(o=0.36,f=-0.056) USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0618) USER MOD Single : A 50 ASN : amide:sc= -0.0403 K(o=-0.04,f=-0.97) USER MOD Single : A 52 SER OG : rot -35:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.613 -9.015 -2.144 1.00 0.00 N ATOM 281 CA ASN A 19 -1.594 -9.828 -1.491 1.00 0.00 C ATOM 282 C ASN A 19 -1.090 -9.177 -0.201 1.00 0.00 C ATOM 283 O ASN A 19 -0.609 -9.887 0.680 1.00 0.00 O ATOM 284 CB ASN A 19 -0.435 -10.093 -2.457 1.00 0.00 C ATOM 285 CG ASN A 19 -0.910 -10.688 -3.784 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.802 -11.532 -3.812 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.317 -10.247 -4.894 1.00 0.00 N ATOM 0 HA ASN A 19 -2.049 -10.779 -1.214 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.096 -9.160 -2.649 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.276 -10.774 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.601 -10.612 -5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.421 -9.545 -4.834 1.00 0.00 H new ATOM 294 N LEU A 20 -1.194 -7.846 -0.075 1.00 0.00 N ATOM 295 CA LEU A 20 -0.821 -7.155 1.153 1.00 0.00 C ATOM 296 C LEU A 20 -1.760 -7.537 2.294 1.00 0.00 C ATOM 297 O LEU A 20 -2.962 -7.707 2.092 1.00 0.00 O ATOM 298 CB LEU A 20 -0.857 -5.632 0.975 1.00 0.00 C ATOM 299 CG LEU A 20 0.131 -5.083 -0.061 1.00 0.00 C ATOM 300 CD1 LEU A 20 0.054 -3.553 -0.053 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.572 -5.502 0.231 1.00 0.00 C ATOM 0 H LEU A 20 -1.535 -7.232 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 20 0.197 -7.461 1.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.866 -5.338 0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.651 -5.163 1.937 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.145 -5.492 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.753 -3.150 -0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.959 -3.238 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.313 -3.181 0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.233 -5.088 -0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.868 -5.127 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.644 -6.590 0.222 1.00 0.00 H new ATOM 313 N ASN A 21 -1.194 -7.636 3.501 1.00 0.00 N ATOM 314 CA ASN A 21 -1.942 -7.787 4.738 1.00 0.00 C ATOM 315 C ASN A 21 -2.264 -6.403 5.302 1.00 0.00 C ATOM 316 O ASN A 21 -1.714 -5.399 4.847 1.00 0.00 O ATOM 317 CB ASN A 21 -1.141 -8.635 5.736 1.00 0.00 C ATOM 318 CG ASN A 21 0.217 -8.019 6.075 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.288 -6.938 6.655 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.302 -8.705 5.713 1.00 0.00 N ATOM 0 H ASN A 21 -0.184 -7.612 3.640 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.881 -8.306 4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.720 -8.755 6.652 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.990 -9.632 5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.231 -8.335 5.916 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.203 -9.599 5.233 1.00 0.00 H new ATOM 327 N ALA A 22 -3.159 -6.367 6.298 1.00 0.00 N ATOM 328 CA ALA A 22 -3.640 -5.150 6.934 1.00 0.00 C ATOM 329 C ALA A 22 -2.491 -4.248 7.387 1.00 0.00 C ATOM 330 O ALA A 22 -2.461 -3.077 7.021 1.00 0.00 O ATOM 331 CB ALA A 22 -4.554 -5.510 8.108 1.00 0.00 C ATOM 0 H ALA A 22 -3.576 -7.212 6.689 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.210 -4.583 6.198 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.913 -4.597 8.583 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.403 -6.088 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.997 -6.102 8.834 1.00 0.00 H new ATOM 337 N ASP A 23 -1.552 -4.790 8.172 1.00 0.00 N ATOM 338 CA ASP A 23 -0.436 -4.033 8.724 1.00 0.00 C ATOM 339 C ASP A 23 0.328 -3.276 7.634 1.00 0.00 C ATOM 340 O ASP A 23 0.560 -2.077 7.773 1.00 0.00 O ATOM 341 CB ASP A 23 0.491 -4.969 9.510 1.00 0.00 C ATOM 342 CG ASP A 23 1.678 -4.213 10.101 1.00 0.00 C ATOM 343 OD1 ASP A 23 1.482 -3.591 11.168 1.00 0.00 O ATOM 344 OD2 ASP A 23 2.758 -4.268 9.474 1.00 0.00 O ATOM 0 H ASP A 23 -1.551 -5.774 8.440 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.834 -3.283 9.407 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.070 -5.451 10.311 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.853 -5.760 8.853 1.00 0.00 H new ATOM 349 N GLN A 24 0.712 -3.970 6.556 1.00 0.00 N ATOM 350 CA GLN A 24 1.496 -3.378 5.483 1.00 0.00 C ATOM 351 C GLN A 24 0.703 -2.312 4.725 1.00 0.00 C ATOM 352 O GLN A 24 1.184 -1.188 4.599 1.00 0.00 O ATOM 353 CB GLN A 24 2.047 -4.466 4.551 1.00 0.00 C ATOM 354 CG GLN A 24 3.103 -5.305 5.286 1.00 0.00 C ATOM 355 CD GLN A 24 3.821 -6.291 4.368 1.00 0.00 C ATOM 356 OE1 GLN A 24 5.044 -6.264 4.263 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.070 -7.172 3.708 1.00 0.00 N ATOM 0 H GLN A 24 0.485 -4.954 6.410 1.00 0.00 H new ATOM 0 HA GLN A 24 2.349 -2.866 5.929 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.235 -5.108 4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.487 -4.008 3.665 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.837 -4.639 5.741 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.624 -5.854 6.097 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.056 -7.164 3.821 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.509 -7.855 3.090 1.00 0.00 H new ATOM 366 N ARG A 25 -0.496 -2.640 4.221 1.00 0.00 N ATOM 367 CA ARG A 25 -1.271 -1.700 3.415 1.00 0.00 C ATOM 368 C ARG A 25 -1.659 -0.449 4.210 1.00 0.00 C ATOM 369 O ARG A 25 -1.516 0.662 3.703 1.00 0.00 O ATOM 370 CB ARG A 25 -2.465 -2.383 2.731 1.00 0.00 C ATOM 371 CG ARG A 25 -3.583 -2.793 3.688 1.00 0.00 C ATOM 372 CD ARG A 25 -4.609 -3.653 2.945 1.00 0.00 C ATOM 373 NE ARG A 25 -5.564 -4.258 3.878 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.574 -3.618 4.490 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.821 -2.324 4.247 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.345 -4.285 5.359 1.00 0.00 N ATOM 0 H ARG A 25 -0.944 -3.546 4.359 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.626 -1.350 2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.874 -1.708 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.110 -3.269 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.169 -3.349 4.529 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.066 -1.907 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.143 -3.041 2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.096 -4.436 2.386 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.452 -5.251 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.238 -1.808 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.592 -1.854 4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.163 -5.270 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.114 -3.808 5.829 1.00 0.00 H new ATOM 390 N ASN A 26 -2.125 -0.613 5.455 1.00 0.00 N ATOM 391 CA ASN A 26 -2.453 0.517 6.317 1.00 0.00 C ATOM 392 C ASN A 26 -1.193 1.311 6.661 1.00 0.00 C ATOM 393 O ASN A 26 -1.237 2.538 6.659 1.00 0.00 O ATOM 394 CB ASN A 26 -3.200 0.067 7.579 1.00 0.00 C ATOM 395 CG ASN A 26 -4.647 -0.321 7.271 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.554 0.491 7.433 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.875 -1.557 6.826 1.00 0.00 N ATOM 0 H ASN A 26 -2.282 -1.525 5.884 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.127 1.175 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.682 -0.782 8.025 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.187 0.870 8.315 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.826 -1.853 6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.098 -2.206 6.703 1.00 0.00 H new ATOM 404 N GLY A 27 -0.073 0.631 6.938 1.00 0.00 N ATOM 405 CA GLY A 27 1.212 1.268 7.191 1.00 0.00 C ATOM 406 C GLY A 27 1.601 2.210 6.050 1.00 0.00 C ATOM 407 O GLY A 27 1.926 3.372 6.287 1.00 0.00 O ATOM 0 H GLY A 27 -0.040 -0.387 6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.166 1.826 8.126 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.981 0.505 7.313 1.00 0.00 H new ATOM 411 N PHE A 28 1.548 1.706 4.811 1.00 0.00 N ATOM 412 CA PHE A 28 1.807 2.479 3.606 1.00 0.00 C ATOM 413 C PHE A 28 0.865 3.684 3.511 1.00 0.00 C ATOM 414 O PHE A 28 1.331 4.799 3.292 1.00 0.00 O ATOM 415 CB PHE A 28 1.677 1.572 2.373 1.00 0.00 C ATOM 416 CG PHE A 28 2.704 0.459 2.222 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.067 0.673 2.513 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.298 -0.785 1.701 1.00 0.00 C ATOM 419 CE1 PHE A 28 4.990 -0.380 2.383 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.219 -1.841 1.584 1.00 0.00 C ATOM 421 CZ PHE A 28 4.565 -1.639 1.927 1.00 0.00 C ATOM 0 H PHE A 28 1.319 0.730 4.622 1.00 0.00 H new ATOM 0 HA PHE A 28 2.824 2.868 3.648 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.686 1.118 2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.725 2.200 1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.403 1.647 2.836 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.274 -0.929 1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.028 -0.220 2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.891 -2.807 1.230 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.273 -2.450 1.841 1.00 0.00 H new ATOM 431 N ILE A 29 -0.447 3.475 3.683 1.00 0.00 N ATOM 432 CA ILE A 29 -1.439 4.548 3.629 1.00 0.00 C ATOM 433 C ILE A 29 -1.101 5.653 4.635 1.00 0.00 C ATOM 434 O ILE A 29 -1.108 6.825 4.270 1.00 0.00 O ATOM 435 CB ILE A 29 -2.857 3.976 3.824 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.251 3.198 2.557 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.886 5.083 4.096 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.439 2.258 2.767 1.00 0.00 C ATOM 0 H ILE A 29 -0.847 2.554 3.864 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.414 5.010 2.642 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.850 3.317 4.693 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.493 3.907 1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.394 2.618 2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.872 4.638 4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.608 5.624 5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.909 5.774 3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.663 1.741 1.834 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.193 1.527 3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.309 2.835 3.080 1.00 0.00 H new ATOM 450 N GLN A 30 -0.796 5.289 5.886 1.00 0.00 N ATOM 451 CA GLN A 30 -0.421 6.242 6.921 1.00 0.00 C ATOM 452 C GLN A 30 0.850 7.002 6.538 1.00 0.00 C ATOM 453 O GLN A 30 0.905 8.215 6.720 1.00 0.00 O ATOM 454 CB GLN A 30 -0.265 5.537 8.276 1.00 0.00 C ATOM 455 CG GLN A 30 -1.609 5.056 8.844 1.00 0.00 C ATOM 456 CD GLN A 30 -2.580 6.203 9.123 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.188 7.245 9.643 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.855 6.020 8.774 1.00 0.00 N ATOM 0 H GLN A 30 -0.804 4.320 6.204 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.223 6.975 7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.405 4.685 8.164 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.203 6.219 8.986 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.068 4.361 8.140 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.431 4.504 9.767 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.145 5.142 8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.539 6.759 8.937 1.00 0.00 H new ATOM 467 N SER A 31 1.859 6.313 5.991 1.00 0.00 N ATOM 468 CA SER A 31 3.073 6.956 5.497 1.00 0.00 C ATOM 469 C SER A 31 2.742 7.998 4.422 1.00 0.00 C ATOM 470 O SER A 31 3.334 9.075 4.400 1.00 0.00 O ATOM 471 CB SER A 31 4.055 5.908 4.960 1.00 0.00 C ATOM 472 OG SER A 31 4.331 4.932 5.944 1.00 0.00 O ATOM 0 H SER A 31 1.853 5.299 5.881 1.00 0.00 H new ATOM 0 HA SER A 31 3.548 7.475 6.329 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.636 5.430 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.981 6.394 4.653 1.00 0.00 H new ATOM 0 HG SER A 31 3.562 4.331 6.033 1.00 0.00 H new ATOM 478 N LEU A 32 1.788 7.681 3.538 1.00 0.00 N ATOM 479 CA LEU A 32 1.334 8.573 2.479 1.00 0.00 C ATOM 480 C LEU A 32 0.596 9.782 3.069 1.00 0.00 C ATOM 481 O LEU A 32 0.807 10.906 2.624 1.00 0.00 O ATOM 482 CB LEU A 32 0.461 7.784 1.489 1.00 0.00 C ATOM 483 CG LEU A 32 0.695 8.178 0.022 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.122 7.251 -0.882 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.331 9.637 -0.271 1.00 0.00 C ATOM 0 H LEU A 32 1.306 6.782 3.544 1.00 0.00 H new ATOM 0 HA LEU A 32 2.193 8.966 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.661 6.719 1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.589 7.941 1.737 1.00 0.00 H new ATOM 0 HG LEU A 32 1.761 8.073 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.039 7.525 -1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.193 6.219 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.181 7.348 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.518 9.855 -1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.723 9.801 -0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.939 10.295 0.349 1.00 0.00 H new ATOM 497 N LYS A 33 -0.255 9.569 4.081 1.00 0.00 N ATOM 498 CA LYS A 33 -0.917 10.652 4.804 1.00 0.00 C ATOM 499 C LYS A 33 0.117 11.587 5.440 1.00 0.00 C ATOM 500 O LYS A 33 -0.032 12.805 5.363 1.00 0.00 O ATOM 501 CB LYS A 33 -1.869 10.088 5.868 1.00 0.00 C ATOM 502 CG LYS A 33 -3.124 9.481 5.233 1.00 0.00 C ATOM 503 CD LYS A 33 -3.974 8.767 6.290 1.00 0.00 C ATOM 504 CE LYS A 33 -5.268 8.211 5.688 1.00 0.00 C ATOM 505 NZ LYS A 33 -6.199 9.283 5.300 1.00 0.00 N ATOM 0 H LYS A 33 -0.501 8.638 4.418 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.506 11.230 4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.352 9.328 6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.156 10.881 6.558 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.712 10.265 4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.838 8.776 4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.399 7.954 6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.215 9.462 7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.030 7.603 4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.752 7.554 6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.117 8.869 5.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.327 9.937 6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.811 9.802 4.486 1.00 0.00 H new ATOM 519 N ASP A 34 1.163 11.020 6.055 1.00 0.00 N ATOM 520 CA ASP A 34 2.247 11.780 6.666 1.00 0.00 C ATOM 521 C ASP A 34 3.023 12.577 5.615 1.00 0.00 C ATOM 522 O ASP A 34 3.394 13.721 5.872 1.00 0.00 O ATOM 523 CB ASP A 34 3.195 10.848 7.437 1.00 0.00 C ATOM 524 CG ASP A 34 2.506 10.061 8.552 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.562 10.615 9.157 1.00 0.00 O ATOM 526 OD2 ASP A 34 2.944 8.914 8.786 1.00 0.00 O ATOM 0 H ASP A 34 1.276 10.010 6.140 1.00 0.00 H new ATOM 0 HA ASP A 34 1.804 12.486 7.369 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.651 10.147 6.737 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.003 11.440 7.867 1.00 0.00 H new ATOM 531 N ASP A 35 3.269 11.976 4.442 1.00 0.00 N ATOM 532 CA ASP A 35 4.027 12.577 3.351 1.00 0.00 C ATOM 533 C ASP A 35 3.236 12.481 2.041 1.00 0.00 C ATOM 534 O ASP A 35 3.491 11.576 1.248 1.00 0.00 O ATOM 535 CB ASP A 35 5.383 11.868 3.229 1.00 0.00 C ATOM 536 CG ASP A 35 6.231 12.031 4.486 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.940 13.058 4.565 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.157 11.127 5.347 1.00 0.00 O ATOM 0 H ASP A 35 2.936 11.036 4.227 1.00 0.00 H new ATOM 0 HA ASP A 35 4.199 13.633 3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.221 10.807 3.037 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.925 12.268 2.372 1.00 0.00 H new ATOM 543 N PRO A 36 2.289 13.405 1.791 1.00 0.00 N ATOM 544 CA PRO A 36 1.508 13.474 0.559 1.00 0.00 C ATOM 545 C PRO A 36 2.369 13.426 -0.705 1.00 0.00 C ATOM 546 O PRO A 36 1.991 12.794 -1.690 1.00 0.00 O ATOM 547 CB PRO A 36 0.726 14.788 0.645 1.00 0.00 C ATOM 548 CG PRO A 36 0.541 14.969 2.149 1.00 0.00 C ATOM 549 CD PRO A 36 1.868 14.456 2.704 1.00 0.00 C ATOM 0 HA PRO A 36 0.854 12.606 0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.277 15.617 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.229 14.726 0.124 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.365 16.011 2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.306 14.396 2.526 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.609 15.254 2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.748 14.071 3.717 1.00 0.00 H new ATOM 585 N SER A 39 3.663 10.047 -2.964 1.00 0.00 N ATOM 586 CA SER A 39 2.579 9.286 -3.562 1.00 0.00 C ATOM 587 C SER A 39 3.150 8.149 -4.408 1.00 0.00 C ATOM 588 O SER A 39 2.996 6.982 -4.056 1.00 0.00 O ATOM 589 CB SER A 39 1.682 10.231 -4.370 1.00 0.00 C ATOM 590 OG SER A 39 2.452 11.003 -5.272 1.00 0.00 O ATOM 0 HA SER A 39 1.961 8.829 -2.789 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.939 9.653 -4.920 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.137 10.889 -3.694 1.00 0.00 H new ATOM 0 HG SER A 39 3.351 11.136 -4.904 1.00 0.00 H new ATOM 596 N ALA A 40 3.823 8.499 -5.510 1.00 0.00 N ATOM 597 CA ALA A 40 4.463 7.560 -6.423 1.00 0.00 C ATOM 598 C ALA A 40 5.385 6.586 -5.685 1.00 0.00 C ATOM 599 O ALA A 40 5.406 5.400 -6.004 1.00 0.00 O ATOM 600 CB ALA A 40 5.237 8.337 -7.489 1.00 0.00 C ATOM 0 H ALA A 40 3.938 9.472 -5.794 1.00 0.00 H new ATOM 0 HA ALA A 40 3.687 6.962 -6.900 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.717 7.637 -8.173 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.550 8.975 -8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.997 8.954 -7.010 1.00 0.00 H new ATOM 606 N ASN A 41 6.137 7.087 -4.696 1.00 0.00 N ATOM 607 CA ASN A 41 7.031 6.288 -3.870 1.00 0.00 C ATOM 608 C ASN A 41 6.261 5.197 -3.121 1.00 0.00 C ATOM 609 O ASN A 41 6.583 4.018 -3.259 1.00 0.00 O ATOM 610 CB ASN A 41 7.783 7.211 -2.904 1.00 0.00 C ATOM 611 CG ASN A 41 8.641 6.422 -1.917 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.746 6.002 -2.251 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.135 6.218 -0.700 1.00 0.00 N ATOM 0 H ASN A 41 6.136 8.077 -4.449 1.00 0.00 H new ATOM 0 HA ASN A 41 7.755 5.781 -4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.416 7.893 -3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.067 7.823 -2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.670 5.696 -0.006 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.213 6.584 -0.463 1.00 0.00 H new ATOM 620 N VAL A 42 5.253 5.590 -2.330 1.00 0.00 N ATOM 621 CA VAL A 42 4.470 4.664 -1.523 1.00 0.00 C ATOM 622 C VAL A 42 3.747 3.645 -2.408 1.00 0.00 C ATOM 623 O VAL A 42 3.796 2.451 -2.123 1.00 0.00 O ATOM 624 CB VAL A 42 3.510 5.429 -0.597 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.528 4.464 0.072 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.297 6.133 0.519 1.00 0.00 C ATOM 0 H VAL A 42 4.963 6.563 -2.237 1.00 0.00 H new ATOM 0 HA VAL A 42 5.146 4.098 -0.882 1.00 0.00 H new ATOM 0 HB VAL A 42 2.973 6.156 -1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.856 5.022 0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.947 3.948 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.081 3.733 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.606 6.671 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.841 5.391 1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.003 6.837 0.078 1.00 0.00 H new ATOM 636 N LEU A 43 3.086 4.100 -3.480 1.00 0.00 N ATOM 637 CA LEU A 43 2.426 3.213 -4.433 1.00 0.00 C ATOM 638 C LEU A 43 3.438 2.245 -5.053 1.00 0.00 C ATOM 639 O LEU A 43 3.124 1.071 -5.236 1.00 0.00 O ATOM 640 CB LEU A 43 1.700 4.021 -5.521 1.00 0.00 C ATOM 641 CG LEU A 43 0.243 4.350 -5.150 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.129 5.241 -3.910 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.439 5.047 -6.333 1.00 0.00 C ATOM 0 H LEU A 43 2.997 5.091 -3.706 1.00 0.00 H new ATOM 0 HA LEU A 43 1.679 2.628 -3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.243 4.949 -5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.714 3.458 -6.455 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.248 3.405 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.922 5.438 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.582 4.737 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.646 6.184 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.471 5.281 -6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.093 5.969 -6.568 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.425 4.388 -7.201 1.00 0.00 H new ATOM 655 N GLY A 44 4.646 2.731 -5.363 1.00 0.00 N ATOM 656 CA GLY A 44 5.728 1.936 -5.918 1.00 0.00 C ATOM 657 C GLY A 44 6.077 0.757 -5.012 1.00 0.00 C ATOM 658 O GLY A 44 5.955 -0.392 -5.430 1.00 0.00 O ATOM 0 H GLY A 44 4.896 3.711 -5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.442 1.567 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.608 2.564 -6.056 1.00 0.00 H new ATOM 662 N GLU A 45 6.506 1.040 -3.775 1.00 0.00 N ATOM 663 CA GLU A 45 6.902 0.004 -2.826 1.00 0.00 C ATOM 664 C GLU A 45 5.731 -0.915 -2.460 1.00 0.00 C ATOM 665 O GLU A 45 5.932 -2.115 -2.285 1.00 0.00 O ATOM 666 CB GLU A 45 7.583 0.611 -1.590 1.00 0.00 C ATOM 667 CG GLU A 45 6.644 1.467 -0.735 1.00 0.00 C ATOM 668 CD GLU A 45 7.388 2.152 0.407 1.00 0.00 C ATOM 669 OE1 GLU A 45 7.767 1.429 1.353 1.00 0.00 O ATOM 670 OE2 GLU A 45 7.565 3.386 0.315 1.00 0.00 O ATOM 0 H GLU A 45 6.586 1.989 -3.410 1.00 0.00 H new ATOM 0 HA GLU A 45 7.642 -0.628 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 45 7.988 -0.193 -0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.426 1.222 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.166 2.220 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.850 0.841 -0.328 1.00 0.00 H new ATOM 677 N ALA A 46 4.513 -0.366 -2.357 1.00 0.00 N ATOM 678 CA ALA A 46 3.313 -1.135 -2.060 1.00 0.00 C ATOM 679 C ALA A 46 3.037 -2.160 -3.159 1.00 0.00 C ATOM 680 O ALA A 46 2.834 -3.334 -2.861 1.00 0.00 O ATOM 681 CB ALA A 46 2.118 -0.198 -1.865 1.00 0.00 C ATOM 0 H ALA A 46 4.339 0.632 -2.480 1.00 0.00 H new ATOM 0 HA ALA A 46 3.473 -1.683 -1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.227 -0.786 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.320 0.481 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.955 0.378 -2.776 1.00 0.00 H new ATOM 687 N GLN A 47 3.039 -1.719 -4.423 1.00 0.00 N ATOM 688 CA GLN A 47 2.802 -2.580 -5.572 1.00 0.00 C ATOM 689 C GLN A 47 3.919 -3.616 -5.718 1.00 0.00 C ATOM 690 O GLN A 47 3.641 -4.777 -6.010 1.00 0.00 O ATOM 691 CB GLN A 47 2.667 -1.726 -6.841 1.00 0.00 C ATOM 692 CG GLN A 47 2.364 -2.549 -8.102 1.00 0.00 C ATOM 693 CD GLN A 47 1.056 -3.334 -8.000 1.00 0.00 C ATOM 694 OE1 GLN A 47 0.003 -2.841 -8.394 1.00 0.00 O ATOM 695 NE2 GLN A 47 1.115 -4.561 -7.476 1.00 0.00 N ATOM 0 H GLN A 47 3.207 -0.744 -4.672 1.00 0.00 H new ATOM 0 HA GLN A 47 1.871 -3.125 -5.419 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.873 -0.994 -6.694 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.591 -1.168 -6.994 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.315 -1.882 -8.962 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.185 -3.243 -8.283 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.008 -4.938 -7.159 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.267 -5.121 -7.393 1.00 0.00 H new ATOM 704 N LYS A 48 5.174 -3.198 -5.519 1.00 0.00 N ATOM 705 CA LYS A 48 6.335 -4.073 -5.595 1.00 0.00 C ATOM 706 C LYS A 48 6.224 -5.197 -4.563 1.00 0.00 C ATOM 707 O LYS A 48 6.413 -6.364 -4.901 1.00 0.00 O ATOM 708 CB LYS A 48 7.610 -3.242 -5.398 1.00 0.00 C ATOM 709 CG LYS A 48 8.876 -4.091 -5.561 1.00 0.00 C ATOM 710 CD LYS A 48 10.123 -3.209 -5.425 1.00 0.00 C ATOM 711 CE LYS A 48 11.414 -4.013 -5.620 1.00 0.00 C ATOM 712 NZ LYS A 48 11.602 -5.021 -4.562 1.00 0.00 N ATOM 0 H LYS A 48 5.408 -2.230 -5.298 1.00 0.00 H new ATOM 0 HA LYS A 48 6.380 -4.542 -6.578 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.626 -2.425 -6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.600 -2.792 -4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.894 -4.879 -4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.872 -4.581 -6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.081 -2.405 -6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.132 -2.741 -4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.390 -4.507 -6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.266 -3.334 -5.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.540 -5.460 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.532 -4.564 -3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.867 -5.752 -4.645 1.00 0.00 H new ATOM 726 N LEU A 49 5.916 -4.850 -3.307 1.00 0.00 N ATOM 727 CA LEU A 49 5.789 -5.835 -2.247 1.00 0.00 C ATOM 728 C LEU A 49 4.578 -6.736 -2.499 1.00 0.00 C ATOM 729 O LEU A 49 4.691 -7.952 -2.370 1.00 0.00 O ATOM 730 CB LEU A 49 5.778 -5.157 -0.869 1.00 0.00 C ATOM 731 CG LEU A 49 5.953 -6.190 0.260 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.743 -5.611 1.435 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.613 -6.660 0.819 1.00 0.00 C ATOM 0 H LEU A 49 5.751 -3.889 -3.008 1.00 0.00 H new ATOM 0 HA LEU A 49 6.662 -6.487 -2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.578 -4.419 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.839 -4.620 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 49 6.488 -7.025 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.847 -6.368 2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.732 -5.305 1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.215 -4.747 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.785 -7.387 1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.067 -5.807 1.221 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.029 -7.122 0.023 1.00 0.00 H new ATOM 745 N ASN A 50 3.432 -6.159 -2.884 1.00 0.00 N ATOM 746 CA ASN A 50 2.242 -6.913 -3.266 1.00 0.00 C ATOM 747 C ASN A 50 2.597 -7.977 -4.309 1.00 0.00 C ATOM 748 O ASN A 50 2.236 -9.141 -4.153 1.00 0.00 O ATOM 749 CB ASN A 50 1.165 -5.958 -3.796 1.00 0.00 C ATOM 750 CG ASN A 50 -0.110 -6.699 -4.194 1.00 0.00 C ATOM 751 OD1 ASN A 50 -0.997 -6.910 -3.370 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.209 -7.100 -5.464 1.00 0.00 N ATOM 0 H ASN A 50 3.309 -5.148 -2.938 1.00 0.00 H new ATOM 0 HA ASN A 50 1.846 -7.423 -2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.930 -5.217 -3.032 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.553 -5.416 -4.658 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.041 -7.599 -5.778 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.548 -6.907 -6.120 1.00 0.00 H new ATOM 759 N ASP A 51 3.316 -7.572 -5.362 1.00 0.00 N ATOM 760 CA ASP A 51 3.766 -8.457 -6.423 1.00 0.00 C ATOM 761 C ASP A 51 4.667 -9.567 -5.873 1.00 0.00 C ATOM 762 O ASP A 51 4.469 -10.731 -6.211 1.00 0.00 O ATOM 763 CB ASP A 51 4.470 -7.638 -7.511 1.00 0.00 C ATOM 764 CG ASP A 51 4.926 -8.523 -8.666 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.063 -8.843 -9.512 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.128 -8.866 -8.682 1.00 0.00 O ATOM 0 H ASP A 51 3.602 -6.602 -5.496 1.00 0.00 H new ATOM 0 HA ASP A 51 2.901 -8.948 -6.868 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.794 -6.869 -7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.331 -7.124 -7.082 1.00 0.00 H new ATOM 771 N SER A 52 5.647 -9.225 -5.025 1.00 0.00 N ATOM 772 CA SER A 52 6.551 -10.213 -4.444 1.00 0.00 C ATOM 773 C SER A 52 5.813 -11.217 -3.546 1.00 0.00 C ATOM 774 O SER A 52 6.242 -12.365 -3.444 1.00 0.00 O ATOM 775 CB SER A 52 7.712 -9.531 -3.711 1.00 0.00 C ATOM 776 OG SER A 52 7.298 -8.989 -2.478 1.00 0.00 O ATOM 0 H SER A 52 5.830 -8.266 -4.729 1.00 0.00 H new ATOM 0 HA SER A 52 6.974 -10.791 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.511 -10.253 -3.542 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.124 -8.740 -4.337 1.00 0.00 H new ATOM 0 HG SER A 52 6.379 -8.658 -2.558 1.00 0.00 H new ATOM 782 N GLN A 53 4.702 -10.801 -2.919 1.00 0.00 N ATOM 783 CA GLN A 53 3.873 -11.665 -2.085 1.00 0.00 C ATOM 784 C GLN A 53 2.784 -12.378 -2.903 1.00 0.00 C ATOM 785 O GLN A 53 1.930 -13.040 -2.315 1.00 0.00 O ATOM 786 CB GLN A 53 3.222 -10.842 -0.961 1.00 0.00 C ATOM 787 CG GLN A 53 4.220 -10.274 0.061 1.00 0.00 C ATOM 788 CD GLN A 53 3.522 -9.766 1.325 1.00 0.00 C ATOM 789 OE1 GLN A 53 4.074 -9.855 2.420 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.308 -9.225 1.198 1.00 0.00 N ATOM 0 H GLN A 53 4.356 -9.844 -2.982 1.00 0.00 H new ATOM 0 HA GLN A 53 4.522 -12.429 -1.656 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.665 -10.017 -1.405 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.500 -11.469 -0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.941 -11.046 0.331 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.781 -9.459 -0.395 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.871 -9.163 0.278 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.817 -8.874 2.021 1.00 0.00 H new