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= 0.843 K(o=1.3,f=-5.3!) USER MOD Set 1.2: A 53 GLN : amide:sc= 0.419 K(o=1.3,f=-0.7) USER MOD Single : A 19 ASN : amide:sc= 0.799 K(o=0.8,f=-0.47) USER MOD Single : A 21 ASN : amide:sc= 0.0683 K(o=0.068,f=-6.5!) USER MOD Single : A 26 ASN : amide:sc= 0.656 K(o=0.66,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD Single : A 31 SER OG : rot 77:sc= 0.755 USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.028) USER MOD Single : A 39 SER OG : rot 86:sc= 0.849 USER MOD Single : A 41 ASN : amide:sc= -0.018 X(o=-0.018,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.428 X(o=0.43,f=-0.056) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.169 K(o=-0.17,f=-0.76) USER MOD Single : A 52 SER OG : rot -29:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.780 -8.694 -2.057 1.00 0.00 N ATOM 281 CA ASN A 19 -1.757 -9.541 -1.452 1.00 0.00 C ATOM 282 C ASN A 19 -1.154 -8.900 -0.202 1.00 0.00 C ATOM 283 O ASN A 19 -0.561 -9.608 0.611 1.00 0.00 O ATOM 284 CB ASN A 19 -0.649 -9.849 -2.466 1.00 0.00 C ATOM 285 CG ASN A 19 -1.163 -10.490 -3.756 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.218 -11.120 -3.774 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.415 -10.332 -4.850 1.00 0.00 N ATOM 0 HA ASN A 19 -2.241 -10.470 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.126 -8.925 -2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.080 -10.515 -2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.714 -10.740 -5.736 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.456 -9.803 -4.800 1.00 0.00 H new ATOM 294 N LEU A 20 -1.306 -7.580 -0.030 1.00 0.00 N ATOM 295 CA LEU A 20 -0.875 -6.908 1.186 1.00 0.00 C ATOM 296 C LEU A 20 -1.734 -7.365 2.363 1.00 0.00 C ATOM 297 O LEU A 20 -2.948 -7.506 2.222 1.00 0.00 O ATOM 298 CB LEU A 20 -0.992 -5.385 1.043 1.00 0.00 C ATOM 299 CG LEU A 20 -0.170 -4.785 -0.105 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.318 -3.261 -0.065 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.313 -5.144 -0.002 1.00 0.00 C ATOM 0 H LEU A 20 -1.726 -6.962 -0.724 1.00 0.00 H new ATOM 0 HA LEU A 20 0.169 -7.166 1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.041 -5.127 0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.679 -4.921 1.978 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.546 -5.196 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.261 -2.818 -0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.368 -2.994 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.048 -2.885 0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.854 -4.697 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.715 -4.764 0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.428 -6.227 -0.034 1.00 0.00 H new ATOM 313 N ASN A 21 -1.104 -7.568 3.526 1.00 0.00 N ATOM 314 CA ASN A 21 -1.810 -7.825 4.775 1.00 0.00 C ATOM 315 C ASN A 21 -2.109 -6.496 5.475 1.00 0.00 C ATOM 316 O ASN A 21 -1.700 -5.436 5.001 1.00 0.00 O ATOM 317 CB ASN A 21 -1.011 -8.803 5.651 1.00 0.00 C ATOM 318 CG ASN A 21 0.352 -8.272 6.097 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.464 -7.148 6.579 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.398 -9.086 5.946 1.00 0.00 N ATOM 0 H ASN A 21 -0.089 -7.558 3.622 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.767 -8.307 4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.601 -9.047 6.535 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.864 -9.731 5.099 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.327 -8.781 6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.268 -10.013 5.542 1.00 0.00 H new ATOM 327 N ALA A 22 -2.829 -6.558 6.601 1.00 0.00 N ATOM 328 CA ALA A 22 -3.269 -5.387 7.346 1.00 0.00 C ATOM 329 C ALA A 22 -2.097 -4.484 7.735 1.00 0.00 C ATOM 330 O ALA A 22 -2.130 -3.289 7.455 1.00 0.00 O ATOM 331 CB ALA A 22 -4.058 -5.827 8.581 1.00 0.00 C ATOM 0 H ALA A 22 -3.124 -7.439 7.021 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.919 -4.797 6.700 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.385 -4.948 9.136 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.928 -6.405 8.270 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.423 -6.442 9.218 1.00 0.00 H new ATOM 337 N ASP A 23 -1.064 -5.048 8.374 1.00 0.00 N ATOM 338 CA ASP A 23 0.106 -4.299 8.817 1.00 0.00 C ATOM 339 C ASP A 23 0.746 -3.537 7.652 1.00 0.00 C ATOM 340 O ASP A 23 1.011 -2.343 7.769 1.00 0.00 O ATOM 341 CB ASP A 23 1.109 -5.253 9.476 1.00 0.00 C ATOM 342 CG ASP A 23 2.363 -4.514 9.937 1.00 0.00 C ATOM 343 OD1 ASP A 23 2.292 -3.892 11.019 1.00 0.00 O ATOM 344 OD2 ASP A 23 3.368 -4.582 9.197 1.00 0.00 O ATOM 0 H ASP A 23 -1.022 -6.043 8.597 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.207 -3.558 9.553 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.640 -5.743 10.329 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.386 -6.036 8.770 1.00 0.00 H new ATOM 349 N GLN A 24 0.982 -4.235 6.536 1.00 0.00 N ATOM 350 CA GLN A 24 1.595 -3.681 5.339 1.00 0.00 C ATOM 351 C GLN A 24 0.761 -2.528 4.777 1.00 0.00 C ATOM 352 O GLN A 24 1.258 -1.407 4.681 1.00 0.00 O ATOM 353 CB GLN A 24 1.772 -4.796 4.301 1.00 0.00 C ATOM 354 CG GLN A 24 2.854 -5.793 4.741 1.00 0.00 C ATOM 355 CD GLN A 24 2.842 -7.081 3.920 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.869 -7.393 3.238 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.930 -7.848 3.997 1.00 0.00 N ATOM 0 H GLN A 24 0.744 -5.223 6.445 1.00 0.00 H new ATOM 0 HA GLN A 24 2.574 -3.274 5.593 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.826 -5.319 4.160 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.043 -4.362 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.833 -5.321 4.654 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.710 -6.037 5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.719 -7.557 4.574 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.973 -8.726 3.479 1.00 0.00 H new ATOM 366 N ARG A 25 -0.496 -2.799 4.399 1.00 0.00 N ATOM 367 CA ARG A 25 -1.339 -1.817 3.727 1.00 0.00 C ATOM 368 C ARG A 25 -1.598 -0.591 4.606 1.00 0.00 C ATOM 369 O ARG A 25 -1.483 0.529 4.114 1.00 0.00 O ATOM 370 CB ARG A 25 -2.609 -2.464 3.147 1.00 0.00 C ATOM 371 CG ARG A 25 -3.614 -3.000 4.174 1.00 0.00 C ATOM 372 CD ARG A 25 -4.737 -2.003 4.472 1.00 0.00 C ATOM 373 NE ARG A 25 -5.704 -2.578 5.413 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.712 -1.900 5.984 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.899 -0.598 5.726 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.538 -2.532 6.828 1.00 0.00 N ATOM 0 H ARG A 25 -0.949 -3.700 4.552 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.793 -1.433 2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.115 -1.729 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.310 -3.286 2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.047 -3.929 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.090 -3.239 5.099 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.317 -1.088 4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.242 -1.729 3.546 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.603 -3.565 5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.271 -0.109 5.088 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.669 -0.096 6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.399 -3.521 7.033 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.306 -2.024 7.266 1.00 0.00 H new ATOM 390 N ASN A 26 -1.913 -0.780 5.896 1.00 0.00 N ATOM 391 CA ASN A 26 -2.097 0.338 6.816 1.00 0.00 C ATOM 392 C ASN A 26 -0.796 1.124 6.967 1.00 0.00 C ATOM 393 O ASN A 26 -0.821 2.350 6.900 1.00 0.00 O ATOM 394 CB ASN A 26 -2.609 -0.128 8.184 1.00 0.00 C ATOM 395 CG ASN A 26 -4.088 -0.509 8.142 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.948 0.359 8.017 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.394 -1.801 8.255 1.00 0.00 N ATOM 0 H ASN A 26 -2.044 -1.698 6.320 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.857 0.993 6.390 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.023 -0.985 8.518 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.460 0.665 8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.370 -2.097 8.239 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.652 -2.494 8.357 1.00 0.00 H new ATOM 404 N GLY A 27 0.333 0.429 7.159 1.00 0.00 N ATOM 405 CA GLY A 27 1.650 1.039 7.267 1.00 0.00 C ATOM 406 C GLY A 27 1.916 1.996 6.106 1.00 0.00 C ATOM 407 O GLY A 27 2.268 3.155 6.327 1.00 0.00 O ATOM 0 H GLY A 27 0.349 -0.587 7.244 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.727 1.579 8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.413 0.261 7.282 1.00 0.00 H new ATOM 411 N PHE A 28 1.727 1.512 4.871 1.00 0.00 N ATOM 412 CA PHE A 28 1.879 2.332 3.682 1.00 0.00 C ATOM 413 C PHE A 28 0.897 3.504 3.695 1.00 0.00 C ATOM 414 O PHE A 28 1.338 4.633 3.535 1.00 0.00 O ATOM 415 CB PHE A 28 1.741 1.494 2.404 1.00 0.00 C ATOM 416 CG PHE A 28 2.830 0.456 2.184 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.186 0.839 2.185 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.487 -0.875 1.879 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.190 -0.116 1.953 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.493 -1.830 1.643 1.00 0.00 C ATOM 421 CZ PHE A 28 4.844 -1.446 1.670 1.00 0.00 C ATOM 0 H PHE A 28 1.466 0.545 4.678 1.00 0.00 H new ATOM 0 HA PHE A 28 2.887 2.747 3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.777 0.986 2.426 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.727 2.168 1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.454 1.870 2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.448 -1.164 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.230 0.174 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.227 -2.857 1.441 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.616 -2.175 1.473 1.00 0.00 H new ATOM 431 N ILE A 29 -0.408 3.264 3.890 1.00 0.00 N ATOM 432 CA ILE A 29 -1.431 4.313 3.884 1.00 0.00 C ATOM 433 C ILE A 29 -1.075 5.452 4.845 1.00 0.00 C ATOM 434 O ILE A 29 -1.149 6.613 4.454 1.00 0.00 O ATOM 435 CB ILE A 29 -2.824 3.717 4.172 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.284 2.894 2.956 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.862 4.812 4.468 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.417 1.923 3.295 1.00 0.00 C ATOM 0 H ILE A 29 -0.783 2.330 4.057 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.464 4.751 2.886 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.744 3.083 5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.615 3.571 2.168 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.437 2.334 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.830 4.352 4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.548 5.385 5.340 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.945 5.477 3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.701 1.369 2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.081 1.225 4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.277 2.482 3.664 1.00 0.00 H new ATOM 450 N GLN A 30 -0.684 5.138 6.086 1.00 0.00 N ATOM 451 CA GLN A 30 -0.280 6.143 7.062 1.00 0.00 C ATOM 452 C GLN A 30 0.913 6.955 6.550 1.00 0.00 C ATOM 453 O GLN A 30 0.907 8.180 6.658 1.00 0.00 O ATOM 454 CB GLN A 30 0.038 5.485 8.413 1.00 0.00 C ATOM 455 CG GLN A 30 -1.196 4.878 9.095 1.00 0.00 C ATOM 456 CD GLN A 30 -2.258 5.926 9.421 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.110 6.688 10.373 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.335 5.968 8.634 1.00 0.00 N ATOM 0 H GLN A 30 -0.641 4.181 6.436 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.112 6.832 7.208 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.783 4.704 8.263 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.483 6.227 9.076 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.628 4.117 8.446 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.890 4.377 10.014 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.421 5.318 7.853 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.072 6.650 8.814 1.00 0.00 H new ATOM 467 N SER A 31 1.922 6.286 5.978 1.00 0.00 N ATOM 468 CA SER A 31 3.069 6.952 5.370 1.00 0.00 C ATOM 469 C SER A 31 2.640 7.850 4.202 1.00 0.00 C ATOM 470 O SER A 31 3.201 8.924 4.012 1.00 0.00 O ATOM 471 CB SER A 31 4.103 5.918 4.908 1.00 0.00 C ATOM 472 OG SER A 31 4.443 5.044 5.965 1.00 0.00 O ATOM 0 H SER A 31 1.961 5.268 5.926 1.00 0.00 H new ATOM 0 HA SER A 31 3.527 7.590 6.126 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.703 5.346 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.997 6.427 4.548 1.00 0.00 H new ATOM 0 HG SER A 31 3.725 4.389 6.092 1.00 0.00 H new ATOM 478 N LEU A 32 1.645 7.406 3.425 1.00 0.00 N ATOM 479 CA LEU A 32 1.109 8.089 2.255 1.00 0.00 C ATOM 480 C LEU A 32 0.431 9.395 2.684 1.00 0.00 C ATOM 481 O LEU A 32 0.700 10.453 2.120 1.00 0.00 O ATOM 482 CB LEU A 32 0.140 7.130 1.530 1.00 0.00 C ATOM 483 CG LEU A 32 0.246 7.162 0.000 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.447 5.927 -0.592 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.373 8.430 -0.586 1.00 0.00 C ATOM 0 H LEU A 32 1.174 6.520 3.608 1.00 0.00 H new ATOM 0 HA LEU A 32 1.904 8.358 1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.329 6.113 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.882 7.379 1.817 1.00 0.00 H new ATOM 0 HG LEU A 32 1.304 7.157 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.370 5.953 -1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.034 5.024 -0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.498 5.926 -0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.277 8.413 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.428 8.478 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.144 9.304 -0.189 1.00 0.00 H new ATOM 497 N LYS A 33 -0.438 9.311 3.700 1.00 0.00 N ATOM 498 CA LYS A 33 -1.125 10.446 4.301 1.00 0.00 C ATOM 499 C LYS A 33 -0.113 11.440 4.873 1.00 0.00 C ATOM 500 O LYS A 33 -0.204 12.636 4.606 1.00 0.00 O ATOM 501 CB LYS A 33 -2.067 9.954 5.411 1.00 0.00 C ATOM 502 CG LYS A 33 -3.271 9.183 4.855 1.00 0.00 C ATOM 503 CD LYS A 33 -4.049 8.447 5.954 1.00 0.00 C ATOM 504 CE LYS A 33 -4.579 9.362 7.065 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.456 10.420 6.536 1.00 0.00 N ATOM 0 H LYS A 33 -0.685 8.422 4.134 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.710 10.951 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.513 9.313 6.096 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.421 10.808 5.989 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.938 9.876 4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.927 8.463 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.889 7.921 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.402 7.691 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.128 8.766 7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.740 9.816 7.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.833 10.985 7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.912 11.035 5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.244 9.988 6.012 1.00 0.00 H new ATOM 519 N ASP A 34 0.844 10.937 5.663 1.00 0.00 N ATOM 520 CA ASP A 34 1.862 11.740 6.325 1.00 0.00 C ATOM 521 C ASP A 34 2.748 12.470 5.314 1.00 0.00 C ATOM 522 O ASP A 34 3.043 13.650 5.498 1.00 0.00 O ATOM 523 CB ASP A 34 2.700 10.838 7.239 1.00 0.00 C ATOM 524 CG ASP A 34 3.727 11.642 8.031 1.00 0.00 C ATOM 525 OD1 ASP A 34 3.310 12.269 9.030 1.00 0.00 O ATOM 526 OD2 ASP A 34 4.909 11.620 7.626 1.00 0.00 O ATOM 0 H ASP A 34 0.928 9.940 5.859 1.00 0.00 H new ATOM 0 HA ASP A 34 1.370 12.505 6.925 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.044 10.306 7.928 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.211 10.085 6.639 1.00 0.00 H new ATOM 531 N ASP A 35 3.172 11.764 4.259 1.00 0.00 N ATOM 532 CA ASP A 35 4.082 12.257 3.236 1.00 0.00 C ATOM 533 C ASP A 35 3.360 12.299 1.884 1.00 0.00 C ATOM 534 O ASP A 35 3.553 11.397 1.069 1.00 0.00 O ATOM 535 CB ASP A 35 5.325 11.357 3.180 1.00 0.00 C ATOM 536 CG ASP A 35 6.022 11.258 4.534 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.631 12.273 4.935 1.00 0.00 O ATOM 538 OD2 ASP A 35 5.934 10.169 5.143 1.00 0.00 O ATOM 0 H ASP A 35 2.877 10.802 4.095 1.00 0.00 H new ATOM 0 HA ASP A 35 4.405 13.269 3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.036 10.360 2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.023 11.749 2.441 1.00 0.00 H new ATOM 543 N PRO A 36 2.542 13.332 1.610 1.00 0.00 N ATOM 544 CA PRO A 36 1.885 13.494 0.319 1.00 0.00 C ATOM 545 C PRO A 36 2.922 13.701 -0.792 1.00 0.00 C ATOM 546 O PRO A 36 2.709 13.279 -1.927 1.00 0.00 O ATOM 547 CB PRO A 36 0.956 14.700 0.476 1.00 0.00 C ATOM 548 CG PRO A 36 1.636 15.530 1.562 1.00 0.00 C ATOM 549 CD PRO A 36 2.249 14.467 2.472 1.00 0.00 C ATOM 0 HA PRO A 36 1.318 12.609 0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.860 15.258 -0.456 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.049 14.398 0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.395 16.193 1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.923 16.157 2.097 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.154 14.838 2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.558 14.187 3.267 1.00 0.00 H new ATOM 585 N SER A 39 3.594 10.321 -2.216 1.00 0.00 N ATOM 586 CA SER A 39 2.436 9.521 -2.598 1.00 0.00 C ATOM 587 C SER A 39 2.833 8.459 -3.626 1.00 0.00 C ATOM 588 O SER A 39 2.579 7.275 -3.418 1.00 0.00 O ATOM 589 CB SER A 39 1.311 10.410 -3.141 1.00 0.00 C ATOM 590 OG SER A 39 0.773 11.202 -2.106 1.00 0.00 O ATOM 0 HA SER A 39 2.063 9.015 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.695 11.049 -3.936 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.528 9.791 -3.579 1.00 0.00 H new ATOM 0 HG SER A 39 1.308 12.017 -2.006 1.00 0.00 H new ATOM 596 N ALA A 40 3.463 8.891 -4.725 1.00 0.00 N ATOM 597 CA ALA A 40 3.914 8.021 -5.802 1.00 0.00 C ATOM 598 C ALA A 40 4.936 6.993 -5.309 1.00 0.00 C ATOM 599 O ALA A 40 4.871 5.829 -5.695 1.00 0.00 O ATOM 600 CB ALA A 40 4.504 8.873 -6.929 1.00 0.00 C ATOM 0 H ALA A 40 3.675 9.875 -4.887 1.00 0.00 H new ATOM 0 HA ALA A 40 3.056 7.464 -6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.842 8.224 -7.737 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.742 9.555 -7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.348 9.447 -6.547 1.00 0.00 H new ATOM 606 N ASN A 41 5.878 7.423 -4.460 1.00 0.00 N ATOM 607 CA ASN A 41 6.918 6.567 -3.906 1.00 0.00 C ATOM 608 C ASN A 41 6.306 5.449 -3.057 1.00 0.00 C ATOM 609 O ASN A 41 6.574 4.276 -3.308 1.00 0.00 O ATOM 610 CB ASN A 41 7.899 7.425 -3.099 1.00 0.00 C ATOM 611 CG ASN A 41 8.955 6.578 -2.393 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.985 6.255 -2.978 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.702 6.216 -1.134 1.00 0.00 N ATOM 0 H ASN A 41 5.934 8.389 -4.138 1.00 0.00 H new ATOM 0 HA ASN A 41 7.466 6.085 -4.716 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.390 8.136 -3.764 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.348 8.007 -2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.377 5.649 -0.621 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.833 6.506 -0.685 1.00 0.00 H new ATOM 620 N VAL A 42 5.485 5.819 -2.065 1.00 0.00 N ATOM 621 CA VAL A 42 4.806 4.885 -1.174 1.00 0.00 C ATOM 622 C VAL A 42 3.933 3.916 -1.977 1.00 0.00 C ATOM 623 O VAL A 42 3.965 2.712 -1.730 1.00 0.00 O ATOM 624 CB VAL A 42 4.007 5.660 -0.115 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.071 4.741 0.677 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.956 6.329 0.888 1.00 0.00 C ATOM 0 H VAL A 42 5.274 6.796 -1.860 1.00 0.00 H new ATOM 0 HA VAL A 42 5.544 4.280 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 42 3.419 6.405 -0.651 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.524 5.328 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.365 4.266 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.657 3.975 1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.374 6.874 1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.557 5.567 1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.612 7.022 0.361 1.00 0.00 H new ATOM 636 N LEU A 43 3.165 4.436 -2.943 1.00 0.00 N ATOM 637 CA LEU A 43 2.349 3.633 -3.844 1.00 0.00 C ATOM 638 C LEU A 43 3.216 2.626 -4.610 1.00 0.00 C ATOM 639 O LEU A 43 2.835 1.466 -4.748 1.00 0.00 O ATOM 640 CB LEU A 43 1.586 4.571 -4.792 1.00 0.00 C ATOM 641 CG LEU A 43 0.711 3.854 -5.833 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.402 3.034 -5.175 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.083 4.897 -6.764 1.00 0.00 C ATOM 0 H LEU A 43 3.097 5.439 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 43 1.626 3.052 -3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.954 5.231 -4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.305 5.203 -5.314 1.00 0.00 H new ATOM 0 HG LEU A 43 1.347 3.169 -6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.997 2.544 -5.946 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.039 2.280 -4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.041 3.693 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.539 4.395 -7.505 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.530 5.584 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.871 5.455 -7.270 1.00 0.00 H new ATOM 655 N GLY A 44 4.380 3.070 -5.099 1.00 0.00 N ATOM 656 CA GLY A 44 5.325 2.247 -5.837 1.00 0.00 C ATOM 657 C GLY A 44 5.809 1.058 -5.009 1.00 0.00 C ATOM 658 O GLY A 44 5.678 -0.086 -5.442 1.00 0.00 O ATOM 0 H GLY A 44 4.691 4.035 -4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.855 1.886 -6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.180 2.854 -6.136 1.00 0.00 H new ATOM 662 N GLU A 45 6.367 1.322 -3.820 1.00 0.00 N ATOM 663 CA GLU A 45 6.868 0.265 -2.950 1.00 0.00 C ATOM 664 C GLU A 45 5.740 -0.651 -2.457 1.00 0.00 C ATOM 665 O GLU A 45 5.958 -1.847 -2.284 1.00 0.00 O ATOM 666 CB GLU A 45 7.729 0.823 -1.809 1.00 0.00 C ATOM 667 CG GLU A 45 6.953 1.731 -0.856 1.00 0.00 C ATOM 668 CD GLU A 45 7.854 2.310 0.230 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.358 1.504 1.042 1.00 0.00 O ATOM 670 OE2 GLU A 45 8.025 3.549 0.232 1.00 0.00 O ATOM 0 H GLU A 45 6.480 2.263 -3.443 1.00 0.00 H new ATOM 0 HA GLU A 45 7.529 -0.363 -3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.154 -0.007 -1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.564 1.381 -2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.494 2.543 -1.420 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.143 1.167 -0.394 1.00 0.00 H new ATOM 677 N ALA A 46 4.532 -0.111 -2.252 1.00 0.00 N ATOM 678 CA ALA A 46 3.365 -0.917 -1.921 1.00 0.00 C ATOM 679 C ALA A 46 3.043 -1.889 -3.058 1.00 0.00 C ATOM 680 O ALA A 46 2.804 -3.068 -2.808 1.00 0.00 O ATOM 681 CB ALA A 46 2.174 -0.012 -1.598 1.00 0.00 C ATOM 0 H ALA A 46 4.343 0.890 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 46 3.584 -1.512 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.307 -0.625 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.421 0.625 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.945 0.610 -2.463 1.00 0.00 H new ATOM 687 N GLN A 47 3.048 -1.398 -4.304 1.00 0.00 N ATOM 688 CA GLN A 47 2.755 -2.202 -5.480 1.00 0.00 C ATOM 689 C GLN A 47 3.795 -3.308 -5.671 1.00 0.00 C ATOM 690 O GLN A 47 3.418 -4.447 -5.936 1.00 0.00 O ATOM 691 CB GLN A 47 2.644 -1.307 -6.723 1.00 0.00 C ATOM 692 CG GLN A 47 2.286 -2.081 -8.001 1.00 0.00 C ATOM 693 CD GLN A 47 0.938 -2.797 -7.907 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.089 -2.237 -8.282 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.934 -4.037 -7.414 1.00 0.00 N ATOM 0 H GLN A 47 3.258 -0.423 -4.518 1.00 0.00 H new ATOM 0 HA GLN A 47 1.793 -2.693 -5.331 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.887 -0.543 -6.545 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.591 -0.788 -6.874 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.267 -1.390 -8.844 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.067 -2.813 -8.207 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.808 -4.469 -7.113 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.057 -4.553 -7.338 1.00 0.00 H new ATOM 704 N LYS A 48 5.091 -2.992 -5.549 1.00 0.00 N ATOM 705 CA LYS A 48 6.133 -3.996 -5.732 1.00 0.00 C ATOM 706 C LYS A 48 6.082 -5.052 -4.622 1.00 0.00 C ATOM 707 O LYS A 48 6.348 -6.222 -4.886 1.00 0.00 O ATOM 708 CB LYS A 48 7.520 -3.356 -5.916 1.00 0.00 C ATOM 709 CG LYS A 48 8.267 -3.089 -4.606 1.00 0.00 C ATOM 710 CD LYS A 48 9.522 -2.249 -4.860 1.00 0.00 C ATOM 711 CE LYS A 48 10.277 -2.010 -3.549 1.00 0.00 C ATOM 712 NZ LYS A 48 11.448 -1.142 -3.757 1.00 0.00 N ATOM 0 H LYS A 48 5.435 -2.058 -5.327 1.00 0.00 H new ATOM 0 HA LYS A 48 5.937 -4.526 -6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.129 -4.009 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.405 -2.415 -6.454 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.611 -2.570 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.544 -4.035 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.170 -2.758 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.244 -1.294 -5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.608 -1.553 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.599 -2.965 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.939 -0.998 -2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.097 -1.591 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.137 -0.223 -4.132 1.00 0.00 H new ATOM 726 N LEU A 49 5.724 -4.655 -3.389 1.00 0.00 N ATOM 727 CA LEU A 49 5.556 -5.600 -2.294 1.00 0.00 C ATOM 728 C LEU A 49 4.384 -6.539 -2.595 1.00 0.00 C ATOM 729 O LEU A 49 4.540 -7.754 -2.521 1.00 0.00 O ATOM 730 CB LEU A 49 5.379 -4.876 -0.949 1.00 0.00 C ATOM 731 CG LEU A 49 5.723 -5.816 0.220 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.229 -5.803 0.502 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.987 -5.411 1.500 1.00 0.00 C ATOM 0 H LEU A 49 5.547 -3.683 -3.135 1.00 0.00 H new ATOM 0 HA LEU A 49 6.462 -6.200 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.021 -3.996 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.352 -4.525 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 49 5.407 -6.817 -0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.450 -6.474 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.768 -6.134 -0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.542 -4.791 0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.253 -6.096 2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.272 -4.396 1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.911 -5.452 1.330 1.00 0.00 H new ATOM 745 N ASN A 50 3.223 -5.979 -2.963 1.00 0.00 N ATOM 746 CA ASN A 50 2.051 -6.745 -3.374 1.00 0.00 C ATOM 747 C ASN A 50 2.424 -7.761 -4.457 1.00 0.00 C ATOM 748 O ASN A 50 2.092 -8.938 -4.341 1.00 0.00 O ATOM 749 CB ASN A 50 0.953 -5.789 -3.862 1.00 0.00 C ATOM 750 CG ASN A 50 -0.284 -6.539 -4.356 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.201 -6.809 -3.585 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.318 -6.878 -5.646 1.00 0.00 N ATOM 0 H ASN A 50 3.076 -4.970 -2.982 1.00 0.00 H new ATOM 0 HA ASN A 50 1.669 -7.302 -2.518 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.670 -5.118 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.345 -5.168 -4.667 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.124 -7.378 -6.021 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.462 -6.637 -6.257 1.00 0.00 H new ATOM 759 N ASP A 51 3.119 -7.298 -5.502 1.00 0.00 N ATOM 760 CA ASP A 51 3.559 -8.122 -6.617 1.00 0.00 C ATOM 761 C ASP A 51 4.452 -9.272 -6.142 1.00 0.00 C ATOM 762 O ASP A 51 4.224 -10.418 -6.524 1.00 0.00 O ATOM 763 CB ASP A 51 4.277 -7.242 -7.646 1.00 0.00 C ATOM 764 CG ASP A 51 4.715 -8.050 -8.862 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.850 -8.279 -9.735 1.00 0.00 O ATOM 766 OD2 ASP A 51 5.907 -8.427 -8.897 1.00 0.00 O ATOM 0 H ASP A 51 3.393 -6.320 -5.591 1.00 0.00 H new ATOM 0 HA ASP A 51 2.687 -8.576 -7.089 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.615 -6.436 -7.962 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.148 -6.776 -7.184 1.00 0.00 H new ATOM 771 N SER A 52 5.459 -8.973 -5.310 1.00 0.00 N ATOM 772 CA SER A 52 6.380 -9.975 -4.784 1.00 0.00 C ATOM 773 C SER A 52 5.671 -11.003 -3.895 1.00 0.00 C ATOM 774 O SER A 52 6.132 -12.139 -3.798 1.00 0.00 O ATOM 775 CB SER A 52 7.553 -9.304 -4.061 1.00 0.00 C ATOM 776 OG SER A 52 7.137 -8.708 -2.852 1.00 0.00 O ATOM 0 H SER A 52 5.653 -8.026 -4.985 1.00 0.00 H new ATOM 0 HA SER A 52 6.782 -10.531 -5.631 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.328 -10.043 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.997 -8.547 -4.708 1.00 0.00 H new ATOM 0 HG SER A 52 6.198 -8.436 -2.927 1.00 0.00 H new ATOM 782 N GLN A 53 4.539 -10.631 -3.278 1.00 0.00 N ATOM 783 CA GLN A 53 3.726 -11.531 -2.470 1.00 0.00 C ATOM 784 C GLN A 53 2.710 -12.230 -3.383 1.00 0.00 C ATOM 785 O GLN A 53 1.511 -12.221 -3.117 1.00 0.00 O ATOM 786 CB GLN A 53 3.013 -10.727 -1.369 1.00 0.00 C ATOM 787 CG GLN A 53 3.968 -10.146 -0.321 1.00 0.00 C ATOM 788 CD GLN A 53 3.211 -9.214 0.623 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.228 -8.000 0.444 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.539 -9.773 1.630 1.00 0.00 N ATOM 0 H GLN A 53 4.164 -9.684 -3.332 1.00 0.00 H new ATOM 0 HA GLN A 53 4.351 -12.285 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.453 -9.913 -1.829 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.288 -11.371 -0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.431 -10.953 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.773 -9.601 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.547 -10.786 1.748 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.017 -9.188 2.282 1.00 0.00 H new