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 Set 1.1: A 24 GLN : amide:sc= 1.25 K(o=2.8,f=-0.2) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.55 K(o=2.8,f=-0.2) USER MOD Single : A 19 ASN : amide:sc= 0.806 K(o=0.81,f=-0.46) USER MOD Single : A 21 ASN : amide:sc= 0.331 K(o=0.33,f=-6.1!) USER MOD Single : A 26 ASN : amide:sc= 0.822 K(o=0.82,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.17) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 56:sc= 0.719 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 47 GLN : amide:sc= 0.253 X(o=0.25,f=-0.072) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0383) USER MOD Single : A 50 ASN : amide:sc= -0.119 X(o=-0.12,f=-0.53) USER MOD Single : A 52 SER OG : rot -78:sc= 0.558 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.849 -8.925 -1.625 1.00 0.00 N ATOM 281 CA ASN A 19 -1.712 -9.631 -1.045 1.00 0.00 C ATOM 282 C ASN A 19 -1.094 -8.847 0.115 1.00 0.00 C ATOM 283 O ASN A 19 -0.317 -9.418 0.878 1.00 0.00 O ATOM 284 CB ASN A 19 -0.650 -9.909 -2.116 1.00 0.00 C ATOM 285 CG ASN A 19 -1.198 -10.630 -3.350 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.231 -11.294 -3.291 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.505 -10.500 -4.483 1.00 0.00 N ATOM 0 HA ASN A 19 -2.080 -10.579 -0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.203 -8.965 -2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.147 -10.510 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.829 -10.959 -5.334 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.348 -9.942 -4.498 1.00 0.00 H new ATOM 294 N LEU A 20 -1.432 -7.558 0.268 1.00 0.00 N ATOM 295 CA LEU A 20 -0.983 -6.769 1.404 1.00 0.00 C ATOM 296 C LEU A 20 -1.838 -7.104 2.623 1.00 0.00 C ATOM 297 O LEU A 20 -3.065 -7.113 2.535 1.00 0.00 O ATOM 298 CB LEU A 20 -1.064 -5.268 1.103 1.00 0.00 C ATOM 299 CG LEU A 20 -0.228 -4.837 -0.110 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.375 -3.326 -0.307 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.256 -5.167 0.053 1.00 0.00 C ATOM 0 H LEU A 20 -2.019 -7.045 -0.390 1.00 0.00 H new ATOM 0 HA LEU A 20 0.060 -7.014 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.105 -4.997 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.731 -4.712 1.979 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.599 -5.388 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.216 -3.012 -1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.423 -3.082 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.023 -2.807 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.801 -4.841 -0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.649 -4.653 0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.378 -6.243 0.178 1.00 0.00 H new ATOM 313 N ASN A 21 -1.183 -7.353 3.762 1.00 0.00 N ATOM 314 CA ASN A 21 -1.856 -7.594 5.029 1.00 0.00 C ATOM 315 C ASN A 21 -2.072 -6.260 5.744 1.00 0.00 C ATOM 316 O ASN A 21 -1.622 -5.220 5.264 1.00 0.00 O ATOM 317 CB ASN A 21 -1.046 -8.582 5.885 1.00 0.00 C ATOM 318 CG ASN A 21 0.254 -8.007 6.452 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.746 -6.975 6.004 1.00 0.00 O ATOM 320 ND2 ASN A 21 0.818 -8.681 7.455 1.00 0.00 N ATOM 0 H ASN A 21 -0.166 -7.392 3.824 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.831 -8.049 4.853 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.669 -8.924 6.712 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.809 -9.458 5.281 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.684 -8.342 7.874 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.383 -9.535 7.804 1.00 0.00 H new ATOM 327 N ALA A 22 -2.757 -6.301 6.893 1.00 0.00 N ATOM 328 CA ALA A 22 -3.073 -5.126 7.691 1.00 0.00 C ATOM 329 C ALA A 22 -1.827 -4.288 7.974 1.00 0.00 C ATOM 330 O ALA A 22 -1.829 -3.088 7.715 1.00 0.00 O ATOM 331 CB ALA A 22 -3.759 -5.554 8.990 1.00 0.00 C ATOM 0 H ALA A 22 -3.110 -7.169 7.295 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.757 -4.495 7.123 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.994 -4.672 9.585 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.679 -6.090 8.756 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.093 -6.206 9.555 1.00 0.00 H new ATOM 337 N ASP A 23 -0.768 -4.923 8.491 1.00 0.00 N ATOM 338 CA ASP A 23 0.485 -4.268 8.845 1.00 0.00 C ATOM 339 C ASP A 23 1.020 -3.428 7.684 1.00 0.00 C ATOM 340 O ASP A 23 1.300 -2.242 7.853 1.00 0.00 O ATOM 341 CB ASP A 23 1.520 -5.317 9.273 1.00 0.00 C ATOM 342 CG ASP A 23 1.033 -6.152 10.454 1.00 0.00 C ATOM 343 OD1 ASP A 23 0.296 -7.129 10.193 1.00 0.00 O ATOM 344 OD2 ASP A 23 1.402 -5.799 11.595 1.00 0.00 O ATOM 0 H ASP A 23 -0.764 -5.926 8.676 1.00 0.00 H new ATOM 0 HA ASP A 23 0.295 -3.594 9.680 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.740 -5.973 8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.452 -4.819 9.541 1.00 0.00 H new ATOM 349 N GLN A 24 1.153 -4.049 6.507 1.00 0.00 N ATOM 350 CA GLN A 24 1.702 -3.417 5.318 1.00 0.00 C ATOM 351 C GLN A 24 0.807 -2.274 4.838 1.00 0.00 C ATOM 352 O GLN A 24 1.279 -1.145 4.724 1.00 0.00 O ATOM 353 CB GLN A 24 1.901 -4.469 4.221 1.00 0.00 C ATOM 354 CG GLN A 24 3.061 -5.413 4.573 1.00 0.00 C ATOM 355 CD GLN A 24 3.126 -6.635 3.658 1.00 0.00 C ATOM 356 OE1 GLN A 24 2.301 -6.803 2.764 1.00 0.00 O ATOM 357 NE2 GLN A 24 4.115 -7.502 3.880 1.00 0.00 N ATOM 0 H GLN A 24 0.876 -5.019 6.359 1.00 0.00 H new ATOM 0 HA GLN A 24 2.671 -2.983 5.564 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.984 -5.045 4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.104 -3.976 3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.001 -4.866 4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.954 -5.743 5.606 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.783 -7.332 4.631 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.203 -8.335 3.298 1.00 0.00 H new ATOM 366 N ARG A 25 -0.469 -2.556 4.546 1.00 0.00 N ATOM 367 CA ARG A 25 -1.360 -1.579 3.930 1.00 0.00 C ATOM 368 C ARG A 25 -1.613 -0.375 4.840 1.00 0.00 C ATOM 369 O ARG A 25 -1.543 0.759 4.372 1.00 0.00 O ATOM 370 CB ARG A 25 -2.646 -2.244 3.422 1.00 0.00 C ATOM 371 CG ARG A 25 -3.597 -2.712 4.526 1.00 0.00 C ATOM 372 CD ARG A 25 -4.587 -3.728 3.952 1.00 0.00 C ATOM 373 NE ARG A 25 -5.447 -4.273 5.010 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.729 -5.569 5.236 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.235 -6.553 4.469 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.527 -5.888 6.264 1.00 0.00 N ATOM 0 H ARG A 25 -0.904 -3.460 4.730 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.857 -1.174 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.174 -1.540 2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.377 -3.101 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.031 -3.161 5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.135 -1.860 4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.201 -3.252 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.043 -4.538 3.466 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.877 -3.597 5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.623 -6.329 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.471 -7.525 4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.910 -5.154 6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.752 -6.865 6.451 1.00 0.00 H new ATOM 390 N ASN A 26 -1.878 -0.601 6.134 1.00 0.00 N ATOM 391 CA ASN A 26 -2.045 0.489 7.088 1.00 0.00 C ATOM 392 C ASN A 26 -0.734 1.259 7.246 1.00 0.00 C ATOM 393 O ASN A 26 -0.761 2.485 7.290 1.00 0.00 O ATOM 394 CB ASN A 26 -2.567 -0.008 8.441 1.00 0.00 C ATOM 395 CG ASN A 26 -4.036 -0.423 8.363 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.921 0.361 8.698 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.309 -1.652 7.923 1.00 0.00 N ATOM 0 H ASN A 26 -1.980 -1.532 6.538 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.800 1.168 6.692 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.967 -0.855 8.774 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.450 0.778 9.187 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.277 -1.967 7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.550 -2.277 7.653 1.00 0.00 H new ATOM 404 N GLY A 27 0.406 0.558 7.309 1.00 0.00 N ATOM 405 CA GLY A 27 1.723 1.178 7.348 1.00 0.00 C ATOM 406 C GLY A 27 1.903 2.170 6.198 1.00 0.00 C ATOM 407 O GLY A 27 2.277 3.320 6.425 1.00 0.00 O ATOM 0 H GLY A 27 0.433 -0.461 7.334 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.857 1.692 8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.492 0.408 7.291 1.00 0.00 H new ATOM 411 N PHE A 28 1.617 1.724 4.969 1.00 0.00 N ATOM 412 CA PHE A 28 1.682 2.547 3.771 1.00 0.00 C ATOM 413 C PHE A 28 0.741 3.753 3.865 1.00 0.00 C ATOM 414 O PHE A 28 1.174 4.870 3.598 1.00 0.00 O ATOM 415 CB PHE A 28 1.386 1.694 2.528 1.00 0.00 C ATOM 416 CG PHE A 28 2.540 0.834 2.035 1.00 0.00 C ATOM 417 CD1 PHE A 28 3.776 1.431 1.716 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.355 -0.542 1.796 1.00 0.00 C ATOM 419 CE1 PHE A 28 4.833 0.650 1.218 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.411 -1.320 1.287 1.00 0.00 C ATOM 421 CZ PHE A 28 4.649 -0.723 0.994 1.00 0.00 C ATOM 0 H PHE A 28 1.330 0.763 4.784 1.00 0.00 H new ATOM 0 HA PHE A 28 2.693 2.944 3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.539 1.044 2.748 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.078 2.356 1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.912 2.493 1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.400 -1.001 2.004 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.788 1.107 1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.270 -2.378 1.121 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.457 -1.320 0.597 1.00 0.00 H new ATOM 431 N ILE A 29 -0.527 3.544 4.244 1.00 0.00 N ATOM 432 CA ILE A 29 -1.513 4.617 4.370 1.00 0.00 C ATOM 433 C ILE A 29 -1.022 5.690 5.349 1.00 0.00 C ATOM 434 O ILE A 29 -1.022 6.870 5.007 1.00 0.00 O ATOM 435 CB ILE A 29 -2.887 4.039 4.768 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.482 3.266 3.577 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.866 5.144 5.194 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.622 2.324 3.974 1.00 0.00 C ATOM 0 H ILE A 29 -0.896 2.621 4.472 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.637 5.104 3.403 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.737 3.373 5.618 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.849 3.978 2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.692 2.687 3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.822 4.698 5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.458 5.681 6.051 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.013 5.839 4.367 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.995 1.811 3.088 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.254 1.590 4.691 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.429 2.900 4.427 1.00 0.00 H new ATOM 450 N GLN A 30 -0.605 5.287 6.555 1.00 0.00 N ATOM 451 CA GLN A 30 -0.121 6.199 7.584 1.00 0.00 C ATOM 452 C GLN A 30 1.136 6.941 7.125 1.00 0.00 C ATOM 453 O GLN A 30 1.251 8.141 7.359 1.00 0.00 O ATOM 454 CB GLN A 30 0.134 5.438 8.893 1.00 0.00 C ATOM 455 CG GLN A 30 -1.152 4.896 9.534 1.00 0.00 C ATOM 456 CD GLN A 30 -2.126 6.008 9.919 1.00 0.00 C ATOM 457 OE1 GLN A 30 -1.846 6.797 10.818 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.274 6.074 9.243 1.00 0.00 N ATOM 0 H GLN A 30 -0.596 4.308 6.841 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.892 6.948 7.764 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.813 4.608 8.698 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.634 6.100 9.600 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.641 4.213 8.839 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.896 4.318 10.422 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.470 5.400 8.503 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.956 6.799 9.466 1.00 0.00 H new ATOM 467 N SER A 31 2.068 6.241 6.465 1.00 0.00 N ATOM 468 CA SER A 31 3.267 6.846 5.895 1.00 0.00 C ATOM 469 C SER A 31 2.896 7.937 4.885 1.00 0.00 C ATOM 470 O SER A 31 3.484 9.016 4.892 1.00 0.00 O ATOM 471 CB SER A 31 4.134 5.757 5.252 1.00 0.00 C ATOM 472 OG SER A 31 5.330 6.316 4.752 1.00 0.00 O ATOM 0 H SER A 31 2.006 5.234 6.314 1.00 0.00 H new ATOM 0 HA SER A 31 3.842 7.323 6.689 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.364 4.985 5.986 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.584 5.275 4.444 1.00 0.00 H new ATOM 0 HG SER A 31 5.876 5.611 4.345 1.00 0.00 H new ATOM 478 N LEU A 32 1.910 7.658 4.025 1.00 0.00 N ATOM 479 CA LEU A 32 1.429 8.595 3.021 1.00 0.00 C ATOM 480 C LEU A 32 0.789 9.814 3.696 1.00 0.00 C ATOM 481 O LEU A 32 1.078 10.946 3.325 1.00 0.00 O ATOM 482 CB LEU A 32 0.447 7.876 2.085 1.00 0.00 C ATOM 483 CG LEU A 32 0.491 8.387 0.639 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.536 7.599 -0.179 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.220 9.890 0.537 1.00 0.00 C ATOM 0 H LEU A 32 1.422 6.762 4.012 1.00 0.00 H new ATOM 0 HA LEU A 32 2.264 8.960 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.668 6.809 2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.565 7.995 2.473 1.00 0.00 H new ATOM 0 HG LEU A 32 1.496 8.233 0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.522 7.946 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.288 6.538 -0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.530 7.751 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.263 10.197 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.769 10.109 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.972 10.435 1.107 1.00 0.00 H new ATOM 497 N LYS A 33 -0.070 9.600 4.699 1.00 0.00 N ATOM 498 CA LYS A 33 -0.676 10.684 5.464 1.00 0.00 C ATOM 499 C LYS A 33 0.396 11.560 6.121 1.00 0.00 C ATOM 500 O LYS A 33 0.276 12.784 6.115 1.00 0.00 O ATOM 501 CB LYS A 33 -1.644 10.118 6.509 1.00 0.00 C ATOM 502 CG LYS A 33 -2.924 9.602 5.843 1.00 0.00 C ATOM 503 CD LYS A 33 -3.808 8.886 6.867 1.00 0.00 C ATOM 504 CE LYS A 33 -5.133 8.466 6.224 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.945 7.662 7.151 1.00 0.00 N ATOM 0 H LYS A 33 -0.361 8.670 4.999 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.241 11.316 4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.162 9.308 7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.893 10.891 7.236 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.471 10.434 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.670 8.919 5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.290 8.009 7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.000 9.544 7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.691 9.353 5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.935 7.892 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.836 7.392 6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.420 6.805 7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.153 8.220 8.004 1.00 0.00 H new ATOM 519 N ASP A 34 1.445 10.937 6.672 1.00 0.00 N ATOM 520 CA ASP A 34 2.568 11.633 7.284 1.00 0.00 C ATOM 521 C ASP A 34 3.345 12.457 6.250 1.00 0.00 C ATOM 522 O ASP A 34 3.759 13.574 6.552 1.00 0.00 O ATOM 523 CB ASP A 34 3.478 10.623 7.992 1.00 0.00 C ATOM 524 CG ASP A 34 4.592 11.322 8.766 1.00 0.00 C ATOM 525 OD1 ASP A 34 4.295 11.795 9.884 1.00 0.00 O ATOM 526 OD2 ASP A 34 5.719 11.373 8.228 1.00 0.00 O ATOM 0 H ASP A 34 1.532 9.921 6.702 1.00 0.00 H new ATOM 0 HA ASP A 34 2.183 12.334 8.024 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.886 10.014 8.675 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.913 9.946 7.257 1.00 0.00 H new ATOM 531 N ASP A 35 3.536 11.910 5.040 1.00 0.00 N ATOM 532 CA ASP A 35 4.253 12.552 3.944 1.00 0.00 C ATOM 533 C ASP A 35 3.386 12.551 2.678 1.00 0.00 C ATOM 534 O ASP A 35 3.562 11.677 1.831 1.00 0.00 O ATOM 535 CB ASP A 35 5.573 11.806 3.700 1.00 0.00 C ATOM 536 CG ASP A 35 6.476 11.806 4.929 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.917 12.912 5.312 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.713 10.700 5.462 1.00 0.00 O ATOM 0 H ASP A 35 3.184 10.984 4.797 1.00 0.00 H new ATOM 0 HA ASP A 35 4.473 13.587 4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.358 10.777 3.411 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.100 12.269 2.865 1.00 0.00 H new ATOM 543 N PRO A 36 2.454 13.512 2.526 1.00 0.00 N ATOM 544 CA PRO A 36 1.575 13.633 1.364 1.00 0.00 C ATOM 545 C PRO A 36 2.322 13.600 0.027 1.00 0.00 C ATOM 546 O PRO A 36 1.826 13.040 -0.948 1.00 0.00 O ATOM 547 CB PRO A 36 0.828 14.956 1.550 1.00 0.00 C ATOM 548 CG PRO A 36 0.781 15.105 3.068 1.00 0.00 C ATOM 549 CD PRO A 36 2.135 14.544 3.499 1.00 0.00 C ATOM 0 HA PRO A 36 0.900 12.779 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.352 15.787 1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.171 14.921 1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.658 16.145 3.370 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.047 14.547 3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.897 15.323 3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.086 14.132 4.507 1.00 0.00 H new ATOM 585 N SER A 39 2.947 10.281 -2.476 1.00 0.00 N ATOM 586 CA SER A 39 1.802 9.609 -3.077 1.00 0.00 C ATOM 587 C SER A 39 2.284 8.549 -4.069 1.00 0.00 C ATOM 588 O SER A 39 2.018 7.362 -3.887 1.00 0.00 O ATOM 589 CB SER A 39 0.878 10.631 -3.752 1.00 0.00 C ATOM 590 OG SER A 39 0.276 11.472 -2.790 1.00 0.00 O ATOM 0 HA SER A 39 1.227 9.108 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.448 11.231 -4.461 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.107 10.111 -4.321 1.00 0.00 H new ATOM 0 HG SER A 39 0.972 11.903 -2.251 1.00 0.00 H new ATOM 596 N ALA A 40 3.006 8.985 -5.109 1.00 0.00 N ATOM 597 CA ALA A 40 3.548 8.117 -6.146 1.00 0.00 C ATOM 598 C ALA A 40 4.519 7.083 -5.569 1.00 0.00 C ATOM 599 O ALA A 40 4.515 5.932 -6.001 1.00 0.00 O ATOM 600 CB ALA A 40 4.239 8.972 -7.211 1.00 0.00 C ATOM 0 H ALA A 40 3.230 9.970 -5.250 1.00 0.00 H new ATOM 0 HA ALA A 40 2.725 7.564 -6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.646 8.326 -7.989 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.516 9.659 -7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.048 9.541 -6.752 1.00 0.00 H new ATOM 606 N ASN A 41 5.344 7.490 -4.596 1.00 0.00 N ATOM 607 CA ASN A 41 6.298 6.607 -3.941 1.00 0.00 C ATOM 608 C ASN A 41 5.567 5.451 -3.257 1.00 0.00 C ATOM 609 O ASN A 41 5.836 4.294 -3.567 1.00 0.00 O ATOM 610 CB ASN A 41 7.150 7.402 -2.945 1.00 0.00 C ATOM 611 CG ASN A 41 8.133 6.506 -2.189 1.00 0.00 C ATOM 612 OD1 ASN A 41 8.750 5.622 -2.779 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.286 6.725 -0.882 1.00 0.00 N ATOM 0 H ASN A 41 5.363 8.447 -4.244 1.00 0.00 H new ATOM 0 HA ASN A 41 6.966 6.180 -4.689 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.701 8.177 -3.477 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.498 7.907 -2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.931 6.150 -0.341 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.758 7.468 -0.424 1.00 0.00 H new ATOM 620 N VAL A 42 4.639 5.760 -2.342 1.00 0.00 N ATOM 621 CA VAL A 42 3.860 4.758 -1.626 1.00 0.00 C ATOM 622 C VAL A 42 3.099 3.852 -2.599 1.00 0.00 C ATOM 623 O VAL A 42 3.078 2.640 -2.397 1.00 0.00 O ATOM 624 CB VAL A 42 2.935 5.435 -0.599 1.00 0.00 C ATOM 625 CG1 VAL A 42 1.896 4.450 -0.056 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.766 5.966 0.578 1.00 0.00 C ATOM 0 H VAL A 42 4.411 6.719 -2.081 1.00 0.00 H new ATOM 0 HA VAL A 42 4.540 4.111 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 42 2.420 6.253 -1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.257 4.957 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.287 4.074 -0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.404 3.617 0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.107 6.444 1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.290 5.138 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.492 6.693 0.213 1.00 0.00 H new ATOM 636 N LEU A 43 2.491 4.426 -3.647 1.00 0.00 N ATOM 637 CA LEU A 43 1.802 3.676 -4.692 1.00 0.00 C ATOM 638 C LEU A 43 2.744 2.613 -5.271 1.00 0.00 C ATOM 639 O LEU A 43 2.424 1.426 -5.243 1.00 0.00 O ATOM 640 CB LEU A 43 1.286 4.661 -5.757 1.00 0.00 C ATOM 641 CG LEU A 43 0.223 4.109 -6.722 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.317 5.270 -7.568 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.754 3.024 -7.668 1.00 0.00 C ATOM 0 H LEU A 43 2.467 5.436 -3.789 1.00 0.00 H new ATOM 0 HA LEU A 43 0.939 3.147 -4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.871 5.531 -5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.136 5.010 -6.344 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.552 3.647 -6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.073 4.896 -8.259 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.762 6.020 -6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.500 5.719 -8.133 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.051 2.683 -8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.562 3.434 -8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.129 2.184 -7.084 1.00 0.00 H new ATOM 655 N GLY A 44 3.909 3.042 -5.773 1.00 0.00 N ATOM 656 CA GLY A 44 4.911 2.174 -6.372 1.00 0.00 C ATOM 657 C GLY A 44 5.364 1.068 -5.418 1.00 0.00 C ATOM 658 O GLY A 44 5.322 -0.107 -5.779 1.00 0.00 O ATOM 0 H GLY A 44 4.180 4.025 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.505 1.725 -7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.774 2.770 -6.670 1.00 0.00 H new ATOM 662 N GLU A 45 5.791 1.448 -4.207 1.00 0.00 N ATOM 663 CA GLU A 45 6.260 0.531 -3.175 1.00 0.00 C ATOM 664 C GLU A 45 5.214 -0.544 -2.884 1.00 0.00 C ATOM 665 O GLU A 45 5.524 -1.733 -2.920 1.00 0.00 O ATOM 666 CB GLU A 45 6.600 1.305 -1.898 1.00 0.00 C ATOM 667 CG GLU A 45 7.852 2.175 -2.068 1.00 0.00 C ATOM 668 CD GLU A 45 8.080 3.063 -0.847 1.00 0.00 C ATOM 669 OE1 GLU A 45 7.144 3.820 -0.507 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.187 2.972 -0.274 1.00 0.00 O ATOM 0 H GLU A 45 5.818 2.425 -3.917 1.00 0.00 H new ATOM 0 HA GLU A 45 7.161 0.036 -3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.755 1.936 -1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.755 0.603 -1.079 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.722 1.537 -2.224 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.748 2.796 -2.958 1.00 0.00 H new ATOM 677 N ALA A 46 3.979 -0.120 -2.604 1.00 0.00 N ATOM 678 CA ALA A 46 2.864 -1.008 -2.319 1.00 0.00 C ATOM 679 C ALA A 46 2.584 -1.952 -3.487 1.00 0.00 C ATOM 680 O ALA A 46 2.330 -3.133 -3.264 1.00 0.00 O ATOM 681 CB ALA A 46 1.634 -0.172 -1.966 1.00 0.00 C ATOM 0 H ALA A 46 3.728 0.868 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 46 3.122 -1.638 -1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.794 -0.833 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.849 0.439 -1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.381 0.475 -2.806 1.00 0.00 H new ATOM 687 N GLN A 47 2.636 -1.442 -4.725 1.00 0.00 N ATOM 688 CA GLN A 47 2.392 -2.232 -5.922 1.00 0.00 C ATOM 689 C GLN A 47 3.409 -3.366 -6.053 1.00 0.00 C ATOM 690 O GLN A 47 3.009 -4.514 -6.246 1.00 0.00 O ATOM 691 CB GLN A 47 2.372 -1.323 -7.161 1.00 0.00 C ATOM 692 CG GLN A 47 2.094 -2.072 -8.472 1.00 0.00 C ATOM 693 CD GLN A 47 0.726 -2.751 -8.487 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.257 -2.160 -8.932 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.656 -3.993 -8.004 1.00 0.00 N ATOM 0 H GLN A 47 2.850 -0.463 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 47 1.412 -2.702 -5.839 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.612 -0.554 -7.024 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.331 -0.812 -7.241 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.156 -1.372 -9.305 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.869 -2.823 -8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.495 -4.448 -7.644 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.236 -4.487 -7.995 1.00 0.00 H new ATOM 704 N LYS A 48 4.710 -3.061 -5.949 1.00 0.00 N ATOM 705 CA LYS A 48 5.738 -4.090 -6.049 1.00 0.00 C ATOM 706 C LYS A 48 5.688 -5.056 -4.861 1.00 0.00 C ATOM 707 O LYS A 48 5.941 -6.245 -5.042 1.00 0.00 O ATOM 708 CB LYS A 48 7.138 -3.502 -6.283 1.00 0.00 C ATOM 709 CG LYS A 48 7.686 -2.644 -5.137 1.00 0.00 C ATOM 710 CD LYS A 48 9.158 -2.303 -5.404 1.00 0.00 C ATOM 711 CE LYS A 48 9.702 -1.254 -4.427 1.00 0.00 C ATOM 712 NZ LYS A 48 9.529 -1.659 -3.022 1.00 0.00 N ATOM 0 H LYS A 48 5.067 -2.118 -5.797 1.00 0.00 H new ATOM 0 HA LYS A 48 5.515 -4.679 -6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.833 -4.322 -6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.113 -2.897 -7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.102 -1.729 -5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.592 -3.179 -4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.757 -3.210 -5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.263 -1.934 -6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.760 -1.088 -4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.193 -0.305 -4.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.029 -0.989 -2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.517 -1.661 -2.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.919 -2.613 -2.885 1.00 0.00 H new ATOM 726 N LEU A 49 5.356 -4.569 -3.657 1.00 0.00 N ATOM 727 CA LEU A 49 5.256 -5.416 -2.475 1.00 0.00 C ATOM 728 C LEU A 49 4.102 -6.413 -2.633 1.00 0.00 C ATOM 729 O LEU A 49 4.266 -7.596 -2.345 1.00 0.00 O ATOM 730 CB LEU A 49 5.122 -4.564 -1.203 1.00 0.00 C ATOM 731 CG LEU A 49 5.531 -5.351 0.055 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.055 -5.384 0.211 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.953 -4.709 1.318 1.00 0.00 C ATOM 0 H LEU A 49 5.152 -3.585 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 49 6.174 -5.994 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.745 -3.674 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.092 -4.223 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 49 5.141 -6.361 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.317 -5.946 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.500 -5.864 -0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.434 -4.366 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.258 -5.286 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.324 -3.688 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.865 -4.695 1.254 1.00 0.00 H new ATOM 745 N ASN A 50 2.942 -5.946 -3.111 1.00 0.00 N ATOM 746 CA ASN A 50 1.799 -6.795 -3.420 1.00 0.00 C ATOM 747 C ASN A 50 2.194 -7.848 -4.456 1.00 0.00 C ATOM 748 O ASN A 50 2.006 -9.041 -4.226 1.00 0.00 O ATOM 749 CB ASN A 50 0.629 -5.935 -3.922 1.00 0.00 C ATOM 750 CG ASN A 50 -0.578 -6.784 -4.329 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.451 -7.072 -3.512 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.638 -7.187 -5.599 1.00 0.00 N ATOM 0 H ASN A 50 2.775 -4.957 -3.294 1.00 0.00 H new ATOM 0 HA ASN A 50 1.478 -7.313 -2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.332 -5.236 -3.140 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.957 -5.340 -4.774 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.425 -7.752 -5.918 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.103 -6.930 -6.251 1.00 0.00 H new ATOM 759 N ASP A 51 2.736 -7.396 -5.594 1.00 0.00 N ATOM 760 CA ASP A 51 3.104 -8.242 -6.720 1.00 0.00 C ATOM 761 C ASP A 51 4.082 -9.345 -6.305 1.00 0.00 C ATOM 762 O ASP A 51 3.857 -10.514 -6.614 1.00 0.00 O ATOM 763 CB ASP A 51 3.690 -7.367 -7.833 1.00 0.00 C ATOM 764 CG ASP A 51 4.057 -8.194 -9.061 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.131 -8.481 -9.850 1.00 0.00 O ATOM 766 OD2 ASP A 51 5.256 -8.525 -9.189 1.00 0.00 O ATOM 0 H ASP A 51 2.933 -6.408 -5.754 1.00 0.00 H new ATOM 0 HA ASP A 51 2.210 -8.745 -7.090 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.968 -6.600 -8.112 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.576 -6.851 -7.463 1.00 0.00 H new ATOM 771 N SER A 52 5.161 -8.972 -5.606 1.00 0.00 N ATOM 772 CA SER A 52 6.186 -9.897 -5.139 1.00 0.00 C ATOM 773 C SER A 52 5.615 -10.955 -4.190 1.00 0.00 C ATOM 774 O SER A 52 6.092 -12.088 -4.188 1.00 0.00 O ATOM 775 CB SER A 52 7.339 -9.126 -4.489 1.00 0.00 C ATOM 776 OG SER A 52 6.888 -8.384 -3.378 1.00 0.00 O ATOM 0 H SER A 52 5.344 -8.002 -5.348 1.00 0.00 H new ATOM 0 HA SER A 52 6.573 -10.433 -6.006 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.116 -9.823 -4.174 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.790 -8.455 -5.220 1.00 0.00 H new ATOM 0 HG SER A 52 6.435 -7.573 -3.689 1.00 0.00 H new ATOM 782 N GLN A 53 4.583 -10.606 -3.409 1.00 0.00 N ATOM 783 CA GLN A 53 3.923 -11.529 -2.495 1.00 0.00 C ATOM 784 C GLN A 53 2.795 -12.246 -3.243 1.00 0.00 C ATOM 785 O GLN A 53 1.636 -12.200 -2.837 1.00 0.00 O ATOM 786 CB GLN A 53 3.391 -10.754 -1.281 1.00 0.00 C ATOM 787 CG GLN A 53 4.519 -10.180 -0.413 1.00 0.00 C ATOM 788 CD GLN A 53 3.953 -9.345 0.731 1.00 0.00 C ATOM 789 OE1 GLN A 53 4.097 -9.699 1.899 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.304 -8.229 0.397 1.00 0.00 N ATOM 0 H GLN A 53 4.185 -9.667 -3.399 1.00 0.00 H new ATOM 0 HA GLN A 53 4.627 -12.278 -2.132 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.751 -9.941 -1.624 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.770 -11.414 -0.675 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.124 -10.993 -0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.178 -9.565 -1.026 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.206 -7.970 -0.585 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.905 -7.634 1.123 1.00 0.00 H new