USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 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 51 SER OG : rot 72:sc= 1.65 USER MOD Set 1.2: A 56 LYS NZ :NH3+ -173:sc= 0.612 (180deg=0) USER MOD Single : A 27 MET CE :methyl -127:sc= 0 (180deg=-0.213) USER MOD Single : A 31 ASN : amide:sc= -1.71 K(o=-1.7,f=-7!) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.129 K(o=-0.13,f=-4.9!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 272 N PRO A 21 30.313 28.756 -7.449 1.00 25.00 N ATOM 273 CA PRO A 21 30.365 29.165 -6.040 1.00 25.00 C ATOM 274 C PRO A 21 30.705 30.635 -5.866 1.00 25.00 C ATOM 275 O PRO A 21 30.249 31.269 -4.929 1.00 25.00 O ATOM 276 CB PRO A 21 31.488 28.292 -5.463 1.00 25.00 C ATOM 277 CG PRO A 21 32.280 27.875 -6.634 1.00 25.00 C ATOM 278 CD PRO A 21 31.304 27.704 -7.734 1.00 25.00 C ATOM 0 HA PRO A 21 29.401 29.039 -5.548 1.00 25.00 H new ATOM 0 HB2 PRO A 21 32.097 28.850 -4.752 1.00 25.00 H new ATOM 0 HB3 PRO A 21 31.085 27.430 -4.931 1.00 25.00 H new ATOM 0 HG2 PRO A 21 33.029 28.625 -6.888 1.00 25.00 H new ATOM 0 HG3 PRO A 21 32.814 26.946 -6.435 1.00 25.00 H new ATOM 0 HD2 PRO A 21 31.767 27.837 -8.712 1.00 25.00 H new ATOM 0 HD3 PRO A 21 30.855 26.711 -7.727 1.00 25.00 H new ATOM 286 N ALA A 22 31.488 31.188 -6.781 1.00 25.00 N ATOM 287 CA ALA A 22 31.869 32.593 -6.707 1.00 25.00 C ATOM 288 C ALA A 22 30.647 33.513 -6.788 1.00 25.00 C ATOM 289 O ALA A 22 30.563 34.496 -6.055 1.00 25.00 O ATOM 290 CB ALA A 22 32.862 32.918 -7.827 1.00 25.00 C ATOM 0 H ALA A 22 31.872 30.687 -7.582 1.00 25.00 H new ATOM 0 HA ALA A 22 32.344 32.768 -5.742 1.00 25.00 H new ATOM 0 HB1 ALA A 22 33.145 33.969 -7.769 1.00 25.00 H new ATOM 0 HB2 ALA A 22 33.751 32.297 -7.717 1.00 25.00 H new ATOM 0 HB3 ALA A 22 32.398 32.720 -8.793 1.00 25.00 H new ATOM 296 N LEU A 23 29.713 33.183 -7.674 1.00 25.00 N ATOM 297 CA LEU A 23 28.515 34.000 -7.868 1.00 25.00 C ATOM 298 C LEU A 23 27.511 33.745 -6.753 1.00 25.00 C ATOM 299 O LEU A 23 26.838 34.657 -6.298 1.00 25.00 O ATOM 300 CB LEU A 23 27.848 33.688 -9.217 1.00 25.00 C ATOM 301 CG LEU A 23 28.692 33.847 -10.497 1.00 25.00 C ATOM 302 CD1 LEU A 23 27.818 33.529 -11.712 1.00 25.00 C ATOM 303 CD2 LEU A 23 29.292 35.226 -10.658 1.00 25.00 C ATOM 0 H LEU A 23 29.760 32.357 -8.270 1.00 25.00 H new ATOM 0 HA LEU A 23 28.824 35.045 -7.854 1.00 25.00 H new ATOM 0 HB2 LEU A 23 27.487 32.660 -9.181 1.00 25.00 H new ATOM 0 HB3 LEU A 23 26.972 34.330 -9.313 1.00 25.00 H new ATOM 0 HG LEU A 23 29.528 33.152 -10.416 1.00 25.00 H new ATOM 0 HD11 LEU A 23 28.407 33.639 -12.623 1.00 25.00 H new ATOM 0 HD12 LEU A 23 27.451 32.505 -11.638 1.00 25.00 H new ATOM 0 HD13 LEU A 23 26.972 34.216 -11.742 1.00 25.00 H new ATOM 0 HD21 LEU A 23 29.872 35.265 -11.580 1.00 25.00 H new ATOM 0 HD22 LEU A 23 28.494 35.967 -10.700 1.00 25.00 H new ATOM 0 HD23 LEU A 23 29.943 35.441 -9.810 1.00 25.00 H new ATOM 315 N LEU A 24 27.416 32.503 -6.302 1.00 25.00 N ATOM 316 CA LEU A 24 26.487 32.173 -5.224 1.00 25.00 C ATOM 317 C LEU A 24 26.918 32.857 -3.936 1.00 25.00 C ATOM 318 O LEU A 24 26.099 33.418 -3.224 1.00 25.00 O ATOM 319 CB LEU A 24 26.412 30.660 -5.018 1.00 25.00 C ATOM 320 CG LEU A 24 25.422 30.180 -3.940 1.00 25.00 C ATOM 321 CD1 LEU A 24 24.040 30.814 -4.086 1.00 25.00 C ATOM 322 CD2 LEU A 24 25.296 28.672 -3.993 1.00 25.00 C ATOM 0 H LEU A 24 27.960 31.716 -6.657 1.00 25.00 H new ATOM 0 HA LEU A 24 25.496 32.531 -5.502 1.00 25.00 H new ATOM 0 HB2 LEU A 24 26.141 30.196 -5.966 1.00 25.00 H new ATOM 0 HB3 LEU A 24 27.407 30.298 -4.759 1.00 25.00 H new ATOM 0 HG LEU A 24 25.823 30.493 -2.976 1.00 25.00 H new ATOM 0 HD11 LEU A 24 23.383 30.440 -3.301 1.00 25.00 H new ATOM 0 HD12 LEU A 24 24.126 31.897 -4.002 1.00 25.00 H new ATOM 0 HD13 LEU A 24 23.623 30.558 -5.060 1.00 25.00 H new ATOM 0 HD21 LEU A 24 24.595 28.338 -3.228 1.00 25.00 H new ATOM 0 HD22 LEU A 24 24.932 28.372 -4.975 1.00 25.00 H new ATOM 0 HD23 LEU A 24 26.271 28.219 -3.813 1.00 25.00 H new ATOM 334 N ARG A 25 28.216 32.856 -3.677 1.00 25.00 N ATOM 335 CA ARG A 25 28.786 33.551 -2.527 1.00 25.00 C ATOM 336 C ARG A 25 28.392 35.021 -2.580 1.00 25.00 C ATOM 337 O ARG A 25 28.007 35.592 -1.575 1.00 25.00 O ATOM 338 CB ARG A 25 30.315 33.366 -2.561 1.00 25.00 C ATOM 339 CG ARG A 25 31.143 34.181 -1.557 1.00 25.00 C ATOM 340 CD ARG A 25 31.579 35.544 -2.117 1.00 25.00 C ATOM 341 NE ARG A 25 32.310 35.440 -3.392 1.00 25.00 N ATOM 342 CZ ARG A 25 33.586 35.751 -3.582 1.00 25.00 C ATOM 343 NH1 ARG A 25 34.369 36.164 -2.615 1.00 25.00 N ATOM 344 NH2 ARG A 25 34.081 35.642 -4.784 1.00 25.00 N ATOM 0 H ARG A 25 28.905 32.375 -4.255 1.00 25.00 H new ATOM 0 HA ARG A 25 28.406 33.142 -1.591 1.00 25.00 H new ATOM 0 HB2 ARG A 25 30.531 32.310 -2.399 1.00 25.00 H new ATOM 0 HB3 ARG A 25 30.663 33.612 -3.564 1.00 25.00 H new ATOM 0 HG2 ARG A 25 30.558 34.335 -0.650 1.00 25.00 H new ATOM 0 HG3 ARG A 25 32.027 33.610 -1.273 1.00 25.00 H new ATOM 0 HD2 ARG A 25 30.698 36.169 -2.261 1.00 25.00 H new ATOM 0 HD3 ARG A 25 32.210 36.046 -1.384 1.00 25.00 H new ATOM 0 HE ARG A 25 31.789 35.099 -4.200 1.00 25.00 H new ATOM 0 HH11 ARG A 25 34.003 36.258 -1.667 1.00 25.00 H new ATOM 0 HH12 ARG A 25 35.344 36.391 -2.810 1.00 25.00 H new ATOM 0 HH21 ARG A 25 33.490 35.324 -5.552 1.00 25.00 H new ATOM 0 HH22 ARG A 25 35.059 35.875 -4.956 1.00 25.00 H new ATOM 358 N ASP A 26 28.472 35.622 -3.756 1.00 25.00 N ATOM 359 CA ASP A 26 28.147 37.041 -3.912 1.00 25.00 C ATOM 360 C ASP A 26 26.659 37.311 -3.655 1.00 25.00 C ATOM 361 O ASP A 26 26.300 38.233 -2.925 1.00 25.00 O ATOM 362 CB ASP A 26 28.531 37.499 -5.318 1.00 25.00 C ATOM 363 CG ASP A 26 28.643 39.001 -5.425 1.00 25.00 C ATOM 364 OD1 ASP A 26 29.531 39.568 -4.756 1.00 25.00 O ATOM 365 OD2 ASP A 26 27.896 39.605 -6.222 1.00 25.00 O ATOM 0 H ASP A 26 28.758 35.156 -4.617 1.00 25.00 H new ATOM 0 HA ASP A 26 28.715 37.605 -3.173 1.00 25.00 H new ATOM 0 HB2 ASP A 26 29.482 37.046 -5.597 1.00 25.00 H new ATOM 0 HB3 ASP A 26 27.787 37.142 -6.029 1.00 25.00 H new ATOM 370 N MET A 27 25.802 36.460 -4.207 1.00 25.00 N ATOM 371 CA MET A 27 24.348 36.579 -4.018 1.00 25.00 C ATOM 372 C MET A 27 23.991 36.471 -2.553 1.00 25.00 C ATOM 373 O MET A 27 23.243 37.275 -2.022 1.00 25.00 O ATOM 374 CB MET A 27 23.637 35.462 -4.789 1.00 25.00 C ATOM 375 CG MET A 27 22.119 35.604 -4.851 1.00 25.00 C ATOM 376 SD MET A 27 21.208 35.105 -3.353 1.00 25.00 S ATOM 377 CE MET A 27 21.300 33.315 -3.419 1.00 25.00 C ATOM 0 H MET A 27 26.084 35.674 -4.793 1.00 25.00 H new ATOM 0 HA MET A 27 24.030 37.553 -4.391 1.00 25.00 H new ATOM 0 HB2 MET A 27 24.029 35.433 -5.806 1.00 25.00 H new ATOM 0 HB3 MET A 27 23.881 34.506 -4.326 1.00 25.00 H new ATOM 0 HG2 MET A 27 21.880 36.645 -5.068 1.00 25.00 H new ATOM 0 HG3 MET A 27 21.752 35.012 -5.689 1.00 25.00 H new ATOM 0 HE1 MET A 27 20.297 32.896 -3.338 1.00 25.00 H new ATOM 0 HE2 MET A 27 21.746 33.008 -4.365 1.00 25.00 H new ATOM 0 HE3 MET A 27 21.913 32.952 -2.594 1.00 25.00 H new ATOM 387 N LEU A 28 24.532 35.456 -1.909 1.00 25.00 N ATOM 388 CA LEU A 28 24.249 35.190 -0.506 1.00 25.00 C ATOM 389 C LEU A 28 24.685 36.325 0.398 1.00 25.00 C ATOM 390 O LEU A 28 23.975 36.687 1.322 1.00 25.00 O ATOM 391 CB LEU A 28 24.953 33.928 -0.081 1.00 25.00 C ATOM 392 CG LEU A 28 24.295 32.649 -0.586 1.00 25.00 C ATOM 393 CD1 LEU A 28 25.270 31.549 -0.384 1.00 25.00 C ATOM 394 CD2 LEU A 28 22.997 32.363 0.146 1.00 25.00 C ATOM 0 H LEU A 28 25.178 34.793 -2.338 1.00 25.00 H new ATOM 0 HA LEU A 28 23.169 35.083 -0.409 1.00 25.00 H new ATOM 0 HB2 LEU A 28 25.982 33.960 -0.439 1.00 25.00 H new ATOM 0 HB3 LEU A 28 24.995 33.897 1.008 1.00 25.00 H new ATOM 0 HG LEU A 28 24.036 32.750 -1.640 1.00 25.00 H new ATOM 0 HD11 LEU A 28 24.838 30.611 -0.733 1.00 25.00 H new ATOM 0 HD12 LEU A 28 26.180 31.761 -0.946 1.00 25.00 H new ATOM 0 HD13 LEU A 28 25.510 31.465 0.676 1.00 25.00 H new ATOM 0 HD21 LEU A 28 22.556 31.444 -0.240 1.00 25.00 H new ATOM 0 HD22 LEU A 28 23.198 32.249 1.211 1.00 25.00 H new ATOM 0 HD23 LEU A 28 22.303 33.190 -0.006 1.00 25.00 H new ATOM 406 N LEU A 29 25.846 36.899 0.126 1.00 25.00 N ATOM 407 CA LEU A 29 26.338 38.024 0.929 1.00 25.00 C ATOM 408 C LEU A 29 25.405 39.219 0.790 1.00 25.00 C ATOM 409 O LEU A 29 25.178 39.961 1.744 1.00 25.00 O ATOM 410 CB LEU A 29 27.745 38.435 0.484 1.00 25.00 C ATOM 411 CG LEU A 29 28.888 37.503 0.910 1.00 25.00 C ATOM 412 CD1 LEU A 29 30.139 37.856 0.123 1.00 25.00 C ATOM 413 CD2 LEU A 29 29.174 37.591 2.411 1.00 25.00 C ATOM 0 H LEU A 29 26.464 36.614 -0.634 1.00 25.00 H new ATOM 0 HA LEU A 29 26.371 37.703 1.970 1.00 25.00 H new ATOM 0 HB2 LEU A 29 27.752 38.512 -0.603 1.00 25.00 H new ATOM 0 HB3 LEU A 29 27.951 39.431 0.875 1.00 25.00 H new ATOM 0 HG LEU A 29 28.584 36.478 0.698 1.00 25.00 H new ATOM 0 HD11 LEU A 29 30.955 37.197 0.421 1.00 25.00 H new ATOM 0 HD12 LEU A 29 29.945 37.734 -0.943 1.00 25.00 H new ATOM 0 HD13 LEU A 29 30.416 38.891 0.325 1.00 25.00 H new ATOM 0 HD21 LEU A 29 29.990 36.915 2.666 1.00 25.00 H new ATOM 0 HD22 LEU A 29 29.455 38.612 2.669 1.00 25.00 H new ATOM 0 HD23 LEU A 29 28.281 37.309 2.969 1.00 25.00 H new ATOM 425 N ALA A 30 24.857 39.390 -0.401 1.00 25.00 N ATOM 426 CA ALA A 30 23.939 40.484 -0.683 1.00 25.00 C ATOM 427 C ALA A 30 22.503 40.187 -0.220 1.00 25.00 C ATOM 428 O ALA A 30 21.656 41.084 -0.234 1.00 25.00 O ATOM 429 CB ALA A 30 23.956 40.779 -2.191 1.00 25.00 C ATOM 0 H ALA A 30 25.034 38.778 -1.198 1.00 25.00 H new ATOM 0 HA ALA A 30 24.277 41.354 -0.120 1.00 25.00 H new ATOM 0 HB1 ALA A 30 23.270 41.598 -2.409 1.00 25.00 H new ATOM 0 HB2 ALA A 30 24.964 41.059 -2.496 1.00 25.00 H new ATOM 0 HB3 ALA A 30 23.645 39.890 -2.739 1.00 25.00 H new ATOM 435 N ASN A 31 22.207 38.944 0.148 1.00 25.00 N ATOM 436 CA ASN A 31 20.835 38.557 0.480 1.00 25.00 C ATOM 437 C ASN A 31 20.666 38.133 1.942 1.00 25.00 C ATOM 438 O ASN A 31 20.958 36.990 2.307 1.00 25.00 O ATOM 439 CB ASN A 31 20.373 37.430 -0.441 1.00 25.00 C ATOM 440 CG ASN A 31 18.890 37.269 -0.433 1.00 25.00 C ATOM 441 OD1 ASN A 31 18.232 37.484 0.584 1.00 25.00 O ATOM 442 ND2 ASN A 31 18.351 36.883 -1.550 1.00 25.00 N ATOM 0 H ASN A 31 22.891 38.191 0.224 1.00 25.00 H new ATOM 0 HA ASN A 31 20.216 39.442 0.333 1.00 25.00 H new ATOM 0 HB2 ASN A 31 20.709 37.633 -1.458 1.00 25.00 H new ATOM 0 HB3 ASN A 31 20.840 36.495 -0.131 1.00 25.00 H new ATOM 0 HD21 ASN A 31 17.342 36.746 -1.609 1.00 25.00 H new ATOM 0 HD22 ASN A 31 18.937 36.717 -2.368 1.00 25.00 H new ATOM 449 N PRO A 32 20.147 39.035 2.796 1.00 25.00 N ATOM 450 CA PRO A 32 20.033 38.670 4.212 1.00 25.00 C ATOM 451 C PRO A 32 19.052 37.534 4.523 1.00 25.00 C ATOM 452 O PRO A 32 19.204 36.850 5.532 1.00 25.00 O ATOM 453 CB PRO A 32 19.591 39.982 4.866 1.00 25.00 C ATOM 454 CG PRO A 32 18.870 40.703 3.788 1.00 25.00 C ATOM 455 CD PRO A 32 19.674 40.412 2.561 1.00 25.00 C ATOM 0 HA PRO A 32 20.975 38.266 4.583 1.00 25.00 H new ATOM 0 HB2 PRO A 32 18.945 39.801 5.725 1.00 25.00 H new ATOM 0 HB3 PRO A 32 20.446 40.555 5.226 1.00 25.00 H new ATOM 0 HG2 PRO A 32 17.844 40.348 3.687 1.00 25.00 H new ATOM 0 HG3 PRO A 32 18.819 41.773 3.988 1.00 25.00 H new ATOM 0 HD2 PRO A 32 19.070 40.483 1.656 1.00 25.00 H new ATOM 0 HD3 PRO A 32 20.503 41.110 2.446 1.00 25.00 H new ATOM 463 N HIS A 33 18.048 37.324 3.683 1.00 25.00 N ATOM 464 CA HIS A 33 17.086 36.250 3.919 1.00 25.00 C ATOM 465 C HIS A 33 17.691 34.896 3.560 1.00 25.00 C ATOM 466 O HIS A 33 17.566 33.911 4.291 1.00 25.00 O ATOM 467 CB HIS A 33 15.824 36.478 3.082 1.00 25.00 C ATOM 468 CG HIS A 33 14.734 35.496 3.373 1.00 25.00 C ATOM 469 ND1 HIS A 33 13.847 35.613 4.413 1.00 25.00 N ATOM 470 CD2 HIS A 33 14.387 34.339 2.739 1.00 25.00 C ATOM 471 CE1 HIS A 33 13.029 34.566 4.384 1.00 25.00 C ATOM 472 NE2 HIS A 33 13.316 33.752 3.389 1.00 25.00 N ATOM 0 H HIS A 33 17.877 37.874 2.841 1.00 25.00 H new ATOM 0 HA HIS A 33 16.827 36.254 4.978 1.00 25.00 H new ATOM 0 HB2 HIS A 33 15.453 37.486 3.265 1.00 25.00 H new ATOM 0 HB3 HIS A 33 16.083 36.420 2.025 1.00 25.00 H new ATOM 0 HD2 HIS A 33 14.875 33.941 1.862 1.00 25.00 H new ATOM 0 HE1 HIS A 33 12.228 34.403 5.089 1.00 25.00 H new ATOM 0 HE2 HIS A 33 12.849 32.877 3.149 1.00 25.00 H new ATOM 480 N GLU A 34 18.358 34.860 2.423 1.00 25.00 N ATOM 481 CA GLU A 34 18.902 33.629 1.877 1.00 25.00 C ATOM 482 C GLU A 34 20.092 33.175 2.693 1.00 25.00 C ATOM 483 O GLU A 34 20.290 31.993 2.929 1.00 25.00 O ATOM 484 CB GLU A 34 19.309 33.889 0.434 1.00 25.00 C ATOM 485 CG GLU A 34 18.331 33.366 -0.590 1.00 25.00 C ATOM 486 CD GLU A 34 16.873 33.682 -0.252 1.00 25.00 C ATOM 487 OE1 GLU A 34 16.094 32.722 -0.061 1.00 25.00 O ATOM 488 OE2 GLU A 34 16.518 34.872 -0.148 1.00 25.00 O ATOM 0 H GLU A 34 18.539 35.684 1.850 1.00 25.00 H new ATOM 0 HA GLU A 34 18.153 32.838 1.913 1.00 25.00 H new ATOM 0 HB2 GLU A 34 19.428 34.963 0.290 1.00 25.00 H new ATOM 0 HB3 GLU A 34 20.283 33.433 0.255 1.00 25.00 H new ATOM 0 HG2 GLU A 34 18.572 33.793 -1.563 1.00 25.00 H new ATOM 0 HG3 GLU A 34 18.450 32.286 -0.678 1.00 25.00 H new ATOM 495 N LEU A 35 20.863 34.126 3.187 1.00 25.00 N ATOM 496 CA LEU A 35 21.993 33.805 4.040 1.00 25.00 C ATOM 497 C LEU A 35 21.500 33.258 5.384 1.00 25.00 C ATOM 498 O LEU A 35 22.174 32.458 6.027 1.00 25.00 O ATOM 499 CB LEU A 35 22.896 35.019 4.156 1.00 25.00 C ATOM 500 CG LEU A 35 22.690 36.151 5.163 1.00 25.00 C ATOM 501 CD1 LEU A 35 22.900 35.783 6.620 1.00 25.00 C ATOM 502 CD2 LEU A 35 23.688 37.205 4.755 1.00 25.00 C ATOM 0 H LEU A 35 20.729 35.122 3.014 1.00 25.00 H new ATOM 0 HA LEU A 35 22.597 33.010 3.602 1.00 25.00 H new ATOM 0 HB2 LEU A 35 23.900 34.634 4.334 1.00 25.00 H new ATOM 0 HB3 LEU A 35 22.903 35.487 3.171 1.00 25.00 H new ATOM 0 HG LEU A 35 21.648 36.467 5.128 1.00 25.00 H new ATOM 0 HD11 LEU A 35 22.728 36.659 7.245 1.00 25.00 H new ATOM 0 HD12 LEU A 35 22.201 34.995 6.900 1.00 25.00 H new ATOM 0 HD13 LEU A 35 23.921 35.430 6.763 1.00 25.00 H new ATOM 0 HD21 LEU A 35 23.610 38.059 5.427 1.00 25.00 H new ATOM 0 HD22 LEU A 35 24.695 36.792 4.808 1.00 25.00 H new ATOM 0 HD23 LEU A 35 23.481 37.526 3.734 1.00 25.00 H new ATOM 514 N SER A 36 20.314 33.687 5.794 1.00 25.00 N ATOM 515 CA SER A 36 19.716 33.262 7.060 1.00 25.00 C ATOM 516 C SER A 36 19.189 31.836 6.971 1.00 25.00 C ATOM 517 O SER A 36 19.405 31.038 7.871 1.00 25.00 O ATOM 518 CB SER A 36 18.583 34.203 7.474 1.00 25.00 C ATOM 519 OG SER A 36 18.146 33.911 8.792 1.00 25.00 O ATOM 0 H SER A 36 19.737 34.339 5.262 1.00 25.00 H new ATOM 0 HA SER A 36 20.501 33.298 7.816 1.00 25.00 H new ATOM 0 HB2 SER A 36 18.924 35.237 7.419 1.00 25.00 H new ATOM 0 HB3 SER A 36 17.749 34.105 6.779 1.00 25.00 H new ATOM 0 HG SER A 36 17.422 34.524 9.040 1.00 25.00 H new ATOM 525 N LEU A 37 18.542 31.483 5.871 1.00 25.00 N ATOM 526 CA LEU A 37 18.076 30.107 5.704 1.00 25.00 C ATOM 527 C LEU A 37 19.249 29.209 5.575 1.00 25.00 C ATOM 528 O LEU A 37 19.217 28.057 5.944 1.00 25.00 O ATOM 529 CB LEU A 37 17.158 29.973 4.507 1.00 25.00 C ATOM 530 CG LEU A 37 17.566 30.025 3.027 1.00 25.00 C ATOM 531 CD1 LEU A 37 18.193 28.734 2.539 1.00 25.00 C ATOM 532 CD2 LEU A 37 16.318 30.319 2.200 1.00 25.00 C ATOM 0 H LEU A 37 18.329 32.110 5.095 1.00 25.00 H new ATOM 0 HA LEU A 37 17.496 29.823 6.582 1.00 25.00 H new ATOM 0 HB2 LEU A 37 16.650 29.017 4.635 1.00 25.00 H new ATOM 0 HB3 LEU A 37 16.406 30.752 4.629 1.00 25.00 H new ATOM 0 HG LEU A 37 18.320 30.804 2.915 1.00 25.00 H new ATOM 0 HD11 LEU A 37 18.459 28.834 1.487 1.00 25.00 H new ATOM 0 HD12 LEU A 37 19.089 28.522 3.122 1.00 25.00 H new ATOM 0 HD13 LEU A 37 17.482 27.917 2.657 1.00 25.00 H new ATOM 0 HD21 LEU A 37 16.583 30.361 1.144 1.00 25.00 H new ATOM 0 HD22 LEU A 37 15.582 29.530 2.359 1.00 25.00 H new ATOM 0 HD23 LEU A 37 15.896 31.276 2.506 1.00 25.00 H new ATOM 544 N LEU A 38 20.300 29.744 5.011 1.00 25.00 N ATOM 545 CA LEU A 38 21.492 28.979 4.809 1.00 25.00 C ATOM 546 C LEU A 38 22.148 28.598 6.119 1.00 25.00 C ATOM 547 O LEU A 38 22.524 27.460 6.301 1.00 25.00 O ATOM 548 CB LEU A 38 22.417 29.785 3.947 1.00 25.00 C ATOM 549 CG LEU A 38 23.666 29.024 3.500 1.00 25.00 C ATOM 550 CD1 LEU A 38 23.294 27.899 2.563 1.00 25.00 C ATOM 551 CD2 LEU A 38 24.644 29.960 2.842 1.00 25.00 C ATOM 0 H LEU A 38 20.350 30.709 4.684 1.00 25.00 H new ATOM 0 HA LEU A 38 21.244 28.040 4.315 1.00 25.00 H new ATOM 0 HB2 LEU A 38 21.874 30.123 3.064 1.00 25.00 H new ATOM 0 HB3 LEU A 38 22.723 30.677 4.494 1.00 25.00 H new ATOM 0 HG LEU A 38 24.142 28.593 4.381 1.00 25.00 H new ATOM 0 HD11 LEU A 38 24.195 27.369 2.255 1.00 25.00 H new ATOM 0 HD12 LEU A 38 22.623 27.208 3.073 1.00 25.00 H new ATOM 0 HD13 LEU A 38 22.795 28.307 1.684 1.00 25.00 H new ATOM 0 HD21 LEU A 38 25.527 29.403 2.530 1.00 25.00 H new ATOM 0 HD22 LEU A 38 24.178 30.419 1.970 1.00 25.00 H new ATOM 0 HD23 LEU A 38 24.936 30.737 3.549 1.00 25.00 H new ATOM 563 N LYS A 39 22.240 29.521 7.059 1.00 25.00 N ATOM 564 CA LYS A 39 22.782 29.171 8.383 1.00 25.00 C ATOM 565 C LYS A 39 21.837 28.266 9.166 1.00 25.00 C ATOM 566 O LYS A 39 22.296 27.472 9.973 1.00 25.00 O ATOM 567 CB LYS A 39 23.187 30.402 9.207 1.00 25.00 C ATOM 568 CG LYS A 39 22.146 31.512 9.277 1.00 25.00 C ATOM 569 CD LYS A 39 22.473 32.565 10.325 1.00 25.00 C ATOM 570 CE LYS A 39 23.651 33.438 9.896 1.00 25.00 C ATOM 571 NZ LYS A 39 23.926 34.506 10.914 1.00 25.00 N ATOM 0 H LYS A 39 21.959 30.495 6.948 1.00 25.00 H new ATOM 0 HA LYS A 39 23.696 28.608 8.192 1.00 25.00 H new ATOM 0 HB2 LYS A 39 23.418 30.079 10.222 1.00 25.00 H new ATOM 0 HB3 LYS A 39 24.105 30.814 8.787 1.00 25.00 H new ATOM 0 HG2 LYS A 39 22.066 31.991 8.301 1.00 25.00 H new ATOM 0 HG3 LYS A 39 21.172 31.076 9.499 1.00 25.00 H new ATOM 0 HD2 LYS A 39 21.598 33.192 10.497 1.00 25.00 H new ATOM 0 HD3 LYS A 39 22.706 32.077 11.271 1.00 25.00 H new ATOM 0 HE2 LYS A 39 24.538 32.819 9.764 1.00 25.00 H new ATOM 0 HE3 LYS A 39 23.436 33.897 8.931 1.00 25.00 H new ATOM 0 HZ1 LYS A 39 24.730 35.086 10.600 1.00 25.00 H new ATOM 0 HZ2 LYS A 39 23.085 35.109 11.021 1.00 25.00 H new ATOM 0 HZ3 LYS A 39 24.153 34.064 11.828 1.00 25.00 H new ATOM 585 N GLU A 40 20.543 28.331 8.889 1.00 25.00 N ATOM 586 CA GLU A 40 19.595 27.403 9.514 1.00 25.00 C ATOM 587 C GLU A 40 19.748 25.997 8.936 1.00 25.00 C ATOM 588 O GLU A 40 19.848 25.014 9.661 1.00 25.00 O ATOM 589 CB GLU A 40 18.153 27.818 9.212 1.00 25.00 C ATOM 590 CG GLU A 40 17.579 28.923 10.051 1.00 25.00 C ATOM 591 CD GLU A 40 16.089 29.094 9.762 1.00 25.00 C ATOM 592 OE1 GLU A 40 15.319 29.330 10.715 1.00 25.00 O ATOM 593 OE2 GLU A 40 15.682 28.934 8.579 1.00 25.00 O ATOM 0 H GLU A 40 20.124 29.003 8.247 1.00 25.00 H new ATOM 0 HA GLU A 40 19.804 27.420 10.584 1.00 25.00 H new ATOM 0 HB2 GLU A 40 18.098 28.121 8.166 1.00 25.00 H new ATOM 0 HB3 GLU A 40 17.516 26.940 9.323 1.00 25.00 H new ATOM 0 HG2 GLU A 40 17.727 28.700 11.108 1.00 25.00 H new ATOM 0 HG3 GLU A 40 18.105 29.855 9.845 1.00 25.00 H new ATOM 600 N ARG A 41 19.662 25.909 7.616 1.00 25.00 N ATOM 601 CA ARG A 41 19.550 24.606 6.937 1.00 25.00 C ATOM 602 C ARG A 41 20.873 23.963 6.568 1.00 25.00 C ATOM 603 O ARG A 41 20.967 22.748 6.437 1.00 25.00 O ATOM 604 CB ARG A 41 18.698 24.785 5.681 1.00 25.00 C ATOM 605 CG ARG A 41 17.356 25.406 6.020 1.00 25.00 C ATOM 606 CD ARG A 41 16.479 25.635 4.812 1.00 25.00 C ATOM 607 NE ARG A 41 15.424 26.609 5.149 1.00 25.00 N ATOM 608 CZ ARG A 41 14.567 27.145 4.290 1.00 25.00 C ATOM 609 NH1 ARG A 41 14.547 26.822 3.019 1.00 25.00 N ATOM 610 NH2 ARG A 41 13.718 28.034 4.723 1.00 25.00 N ATOM 0 H ARG A 41 19.667 26.713 6.989 1.00 25.00 H new ATOM 0 HA ARG A 41 19.088 23.924 7.651 1.00 25.00 H new ATOM 0 HB2 ARG A 41 19.225 25.417 4.966 1.00 25.00 H new ATOM 0 HB3 ARG A 41 18.545 23.819 5.200 1.00 25.00 H new ATOM 0 HG2 ARG A 41 16.832 24.759 6.723 1.00 25.00 H new ATOM 0 HG3 ARG A 41 17.522 26.358 6.525 1.00 25.00 H new ATOM 0 HD2 ARG A 41 17.078 26.004 3.979 1.00 25.00 H new ATOM 0 HD3 ARG A 41 16.032 24.695 4.490 1.00 25.00 H new ATOM 0 HE ARG A 41 15.347 26.895 6.125 1.00 25.00 H new ATOM 0 HH11 ARG A 41 15.208 26.134 2.657 1.00 25.00 H new ATOM 0 HH12 ARG A 41 13.871 27.259 2.392 1.00 25.00 H new ATOM 0 HH21 ARG A 41 13.721 28.306 5.706 1.00 25.00 H new ATOM 0 HH22 ARG A 41 13.051 28.458 4.079 1.00 25.00 H new ATOM 624 N ASN A 42 21.886 24.786 6.380 1.00 25.00 N ATOM 625 CA ASN A 42 23.234 24.313 6.030 1.00 25.00 C ATOM 626 C ASN A 42 24.348 25.052 6.783 1.00 25.00 C ATOM 627 O ASN A 42 25.139 25.784 6.169 1.00 25.00 O ATOM 628 CB ASN A 42 23.481 24.478 4.527 1.00 25.00 C ATOM 629 CG ASN A 42 24.601 23.602 4.031 1.00 25.00 C ATOM 630 OD1 ASN A 42 25.338 23.024 4.801 1.00 25.00 O ATOM 631 ND2 ASN A 42 24.728 23.497 2.748 1.00 25.00 N ATOM 0 H ASN A 42 21.811 25.800 6.462 1.00 25.00 H new ATOM 0 HA ASN A 42 23.268 23.263 6.321 1.00 25.00 H new ATOM 0 HB2 ASN A 42 22.567 24.239 3.983 1.00 25.00 H new ATOM 0 HB3 ASN A 42 23.716 25.520 4.312 1.00 25.00 H new ATOM 0 HD21 ASN A 42 25.466 22.913 2.355 1.00 25.00 H new ATOM 0 HD22 ASN A 42 24.090 23.998 2.130 1.00 25.00 H new ATOM 638 N PRO A 43 24.452 24.858 8.109 1.00 25.00 N ATOM 639 CA PRO A 43 25.536 25.588 8.782 1.00 25.00 C ATOM 640 C PRO A 43 26.982 25.398 8.250 1.00 25.00 C ATOM 641 O PRO A 43 27.722 26.380 8.215 1.00 25.00 O ATOM 642 CB PRO A 43 25.392 25.164 10.252 1.00 25.00 C ATOM 643 CG PRO A 43 24.592 23.904 10.228 1.00 25.00 C ATOM 644 CD PRO A 43 23.664 24.050 9.061 1.00 25.00 C ATOM 0 HA PRO A 43 25.416 26.655 8.596 1.00 25.00 H new ATOM 0 HB2 PRO A 43 26.367 25.001 10.711 1.00 25.00 H new ATOM 0 HB3 PRO A 43 24.891 25.936 10.836 1.00 25.00 H new ATOM 0 HG2 PRO A 43 25.235 23.031 10.113 1.00 25.00 H new ATOM 0 HG3 PRO A 43 24.038 23.771 11.157 1.00 25.00 H new ATOM 0 HD2 PRO A 43 23.390 23.083 8.639 1.00 25.00 H new ATOM 0 HD3 PRO A 43 22.737 24.549 9.343 1.00 25.00 H new ATOM 652 N PRO A 44 27.392 24.187 7.778 1.00 25.00 N ATOM 653 CA PRO A 44 28.772 24.220 7.264 1.00 25.00 C ATOM 654 C PRO A 44 28.989 25.031 5.966 1.00 25.00 C ATOM 655 O PRO A 44 30.065 25.592 5.772 1.00 25.00 O ATOM 656 CB PRO A 44 29.092 22.736 7.054 1.00 25.00 C ATOM 657 CG PRO A 44 27.809 22.123 6.762 1.00 25.00 C ATOM 658 CD PRO A 44 26.835 22.822 7.675 1.00 25.00 C ATOM 0 HA PRO A 44 29.427 24.739 7.964 1.00 25.00 H new ATOM 0 HB2 PRO A 44 29.795 22.594 6.233 1.00 25.00 H new ATOM 0 HB3 PRO A 44 29.547 22.299 7.943 1.00 25.00 H new ATOM 0 HG2 PRO A 44 27.536 22.256 5.715 1.00 25.00 H new ATOM 0 HG3 PRO A 44 27.830 21.050 6.952 1.00 25.00 H new ATOM 0 HD2 PRO A 44 25.827 22.828 7.260 1.00 25.00 H new ATOM 0 HD3 PRO A 44 26.776 22.336 8.649 1.00 25.00 H new ATOM 666 N LEU A 45 27.994 25.146 5.089 1.00 25.00 N ATOM 667 CA LEU A 45 28.167 26.012 3.915 1.00 25.00 C ATOM 668 C LEU A 45 28.050 27.463 4.361 1.00 25.00 C ATOM 669 O LEU A 45 28.719 28.352 3.839 1.00 25.00 O ATOM 670 CB LEU A 45 27.146 25.702 2.819 1.00 25.00 C ATOM 671 CG LEU A 45 27.249 26.529 1.516 1.00 25.00 C ATOM 672 CD1 LEU A 45 28.639 26.489 0.868 1.00 25.00 C ATOM 673 CD2 LEU A 45 26.225 26.001 0.512 1.00 25.00 C ATOM 0 H LEU A 45 27.093 24.674 5.158 1.00 25.00 H new ATOM 0 HA LEU A 45 29.152 25.828 3.486 1.00 25.00 H new ATOM 0 HB2 LEU A 45 27.236 24.647 2.560 1.00 25.00 H new ATOM 0 HB3 LEU A 45 26.148 25.845 3.234 1.00 25.00 H new ATOM 0 HG LEU A 45 27.055 27.567 1.787 1.00 25.00 H new ATOM 0 HD11 LEU A 45 28.634 27.091 -0.040 1.00 25.00 H new ATOM 0 HD12 LEU A 45 29.377 26.888 1.564 1.00 25.00 H new ATOM 0 HD13 LEU A 45 28.895 25.459 0.619 1.00 25.00 H new ATOM 0 HD21 LEU A 45 26.289 26.578 -0.411 1.00 25.00 H new ATOM 0 HD22 LEU A 45 26.431 24.952 0.299 1.00 25.00 H new ATOM 0 HD23 LEU A 45 25.223 26.096 0.930 1.00 25.00 H new ATOM 685 N ALA A 46 27.213 27.693 5.354 1.00 25.00 N ATOM 686 CA ALA A 46 27.030 29.034 5.877 1.00 25.00 C ATOM 687 C ALA A 46 28.302 29.590 6.518 1.00 25.00 C ATOM 688 O ALA A 46 28.672 30.709 6.226 1.00 25.00 O ATOM 689 CB ALA A 46 25.907 29.056 6.869 1.00 25.00 C ATOM 0 H ALA A 46 26.652 26.975 5.812 1.00 25.00 H new ATOM 0 HA ALA A 46 26.785 29.675 5.030 1.00 25.00 H new ATOM 0 HB1 ALA A 46 25.781 30.068 7.253 1.00 25.00 H new ATOM 0 HB2 ALA A 46 24.986 28.735 6.383 1.00 25.00 H new ATOM 0 HB3 ALA A 46 26.136 28.381 7.693 1.00 25.00 H new ATOM 695 N GLU A 47 28.963 28.832 7.390 1.00 25.00 N ATOM 696 CA GLU A 47 30.162 29.341 8.086 1.00 25.00 C ATOM 697 C GLU A 47 31.251 29.743 7.090 1.00 25.00 C ATOM 698 O GLU A 47 31.996 30.701 7.314 1.00 25.00 O ATOM 699 CB GLU A 47 30.721 28.325 9.099 1.00 25.00 C ATOM 700 CG GLU A 47 31.277 27.044 8.492 1.00 25.00 C ATOM 701 CD GLU A 47 32.047 26.215 9.492 1.00 25.00 C ATOM 702 OE1 GLU A 47 33.222 26.567 9.761 1.00 25.00 O ATOM 703 OE2 GLU A 47 31.512 25.196 9.974 1.00 25.00 O ATOM 0 H GLU A 47 28.701 27.877 7.635 1.00 25.00 H new ATOM 0 HA GLU A 47 29.848 30.226 8.640 1.00 25.00 H new ATOM 0 HB2 GLU A 47 31.510 28.807 9.676 1.00 25.00 H new ATOM 0 HB3 GLU A 47 29.929 28.062 9.800 1.00 25.00 H new ATOM 0 HG2 GLU A 47 30.456 26.451 8.089 1.00 25.00 H new ATOM 0 HG3 GLU A 47 31.929 27.296 7.655 1.00 25.00 H new ATOM 710 N ALA A 48 31.299 29.052 5.963 1.00 25.00 N ATOM 711 CA ALA A 48 32.203 29.381 4.902 1.00 25.00 C ATOM 712 C ALA A 48 31.935 30.765 4.341 1.00 25.00 C ATOM 713 O ALA A 48 32.857 31.548 4.122 1.00 25.00 O ATOM 714 CB ALA A 48 32.073 28.347 3.833 1.00 25.00 C ATOM 0 H ALA A 48 30.705 28.246 5.769 1.00 25.00 H new ATOM 0 HA ALA A 48 33.220 29.393 5.294 1.00 25.00 H new ATOM 0 HB1 ALA A 48 32.755 28.581 3.015 1.00 25.00 H new ATOM 0 HB2 ALA A 48 32.320 27.367 4.242 1.00 25.00 H new ATOM 0 HB3 ALA A 48 31.049 28.336 3.460 1.00 25.00 H new ATOM 720 N LEU A 49 30.665 31.069 4.147 1.00 25.00 N ATOM 721 CA LEU A 49 30.263 32.364 3.635 1.00 25.00 C ATOM 722 C LEU A 49 30.605 33.451 4.651 1.00 25.00 C ATOM 723 O LEU A 49 31.063 34.526 4.286 1.00 25.00 O ATOM 724 CB LEU A 49 28.749 32.369 3.402 1.00 25.00 C ATOM 725 CG LEU A 49 28.186 33.638 2.758 1.00 25.00 C ATOM 726 CD1 LEU A 49 28.357 33.559 1.257 1.00 25.00 C ATOM 727 CD2 LEU A 49 26.723 33.796 3.136 1.00 25.00 C ATOM 0 H LEU A 49 29.891 30.432 4.338 1.00 25.00 H new ATOM 0 HA LEU A 49 30.789 32.556 2.700 1.00 25.00 H new ATOM 0 HB2 LEU A 49 28.493 31.518 2.771 1.00 25.00 H new ATOM 0 HB3 LEU A 49 28.251 32.217 4.360 1.00 25.00 H new ATOM 0 HG LEU A 49 28.728 34.512 3.121 1.00 25.00 H new ATOM 0 HD11 LEU A 49 27.956 34.462 0.797 1.00 25.00 H new ATOM 0 HD12 LEU A 49 29.416 33.468 1.016 1.00 25.00 H new ATOM 0 HD13 LEU A 49 27.822 32.690 0.875 1.00 25.00 H new ATOM 0 HD21 LEU A 49 26.324 34.700 2.676 1.00 25.00 H new ATOM 0 HD22 LEU A 49 26.161 32.931 2.783 1.00 25.00 H new ATOM 0 HD23 LEU A 49 26.633 33.870 4.220 1.00 25.00 H new ATOM 739 N LEU A 50 30.382 33.154 5.928 1.00 25.00 N ATOM 740 CA LEU A 50 30.601 34.136 7.000 1.00 25.00 C ATOM 741 C LEU A 50 32.067 34.517 7.095 1.00 25.00 C ATOM 742 O LEU A 50 32.409 35.625 7.485 1.00 25.00 O ATOM 743 CB LEU A 50 30.167 33.586 8.371 1.00 25.00 C ATOM 744 CG LEU A 50 28.779 32.946 8.538 1.00 25.00 C ATOM 745 CD1 LEU A 50 28.470 32.767 10.009 1.00 25.00 C ATOM 746 CD2 LEU A 50 27.661 33.705 7.836 1.00 25.00 C ATOM 0 H LEU A 50 30.051 32.245 6.251 1.00 25.00 H new ATOM 0 HA LEU A 50 29.998 35.008 6.748 1.00 25.00 H new ATOM 0 HB2 LEU A 50 30.905 32.842 8.670 1.00 25.00 H new ATOM 0 HB3 LEU A 50 30.234 34.407 9.085 1.00 25.00 H new ATOM 0 HG LEU A 50 28.822 31.974 8.047 1.00 25.00 H new ATOM 0 HD11 LEU A 50 27.485 32.313 10.121 1.00 25.00 H new ATOM 0 HD12 LEU A 50 29.221 32.121 10.463 1.00 25.00 H new ATOM 0 HD13 LEU A 50 28.480 33.738 10.504 1.00 25.00 H new ATOM 0 HD21 LEU A 50 26.714 33.192 8.000 1.00 25.00 H new ATOM 0 HD22 LEU A 50 27.600 34.716 8.238 1.00 25.00 H new ATOM 0 HD23 LEU A 50 27.868 33.751 6.767 1.00 25.00 H new ATOM 758 N SER A 51 32.929 33.573 6.754 1.00 25.00 N ATOM 759 CA SER A 51 34.360 33.788 6.803 1.00 25.00 C ATOM 760 C SER A 51 34.833 34.679 5.657 1.00 25.00 C ATOM 761 O SER A 51 35.890 35.293 5.738 1.00 25.00 O ATOM 762 CB SER A 51 35.046 32.449 6.696 1.00 25.00 C ATOM 763 OG SER A 51 34.629 31.567 7.730 1.00 25.00 O ATOM 0 H SER A 51 32.656 32.643 6.438 1.00 25.00 H new ATOM 0 HA SER A 51 34.605 34.285 7.742 1.00 25.00 H new ATOM 0 HB2 SER A 51 34.827 32.003 5.726 1.00 25.00 H new ATOM 0 HB3 SER A 51 36.126 32.587 6.747 1.00 25.00 H new ATOM 0 HG SER A 51 33.707 31.280 7.563 1.00 25.00 H new ATOM 769 N GLY A 52 34.072 34.699 4.569 1.00 25.00 N ATOM 770 CA GLY A 52 34.419 35.505 3.405 1.00 25.00 C ATOM 771 C GLY A 52 35.355 34.782 2.457 1.00 25.00 C ATOM 772 O GLY A 52 35.550 35.198 1.311 1.00 25.00 O ATOM 0 H GLY A 52 33.209 34.165 4.469 1.00 25.00 H new ATOM 0 HA2 GLY A 52 33.508 35.779 2.872 1.00 25.00 H new ATOM 0 HA3 GLY A 52 34.887 36.432 3.736 1.00 25.00 H new ATOM 776 N ASP A 53 35.932 33.689 2.932 1.00 25.00 N ATOM 777 CA ASP A 53 36.860 32.892 2.141 1.00 25.00 C ATOM 778 C ASP A 53 36.131 32.151 1.028 1.00 25.00 C ATOM 779 O ASP A 53 35.372 31.210 1.283 1.00 25.00 O ATOM 780 CB ASP A 53 37.559 31.848 3.007 1.00 25.00 C ATOM 781 CG ASP A 53 38.598 31.087 2.242 1.00 25.00 C ATOM 782 OD1 ASP A 53 39.027 31.568 1.173 1.00 25.00 O ATOM 783 OD2 ASP A 53 38.927 29.964 2.657 1.00 25.00 O ATOM 0 H ASP A 53 35.772 33.330 3.873 1.00 25.00 H new ATOM 0 HA ASP A 53 37.590 33.584 1.720 1.00 25.00 H new ATOM 0 HB2 ASP A 53 38.025 32.339 3.861 1.00 25.00 H new ATOM 0 HB3 ASP A 53 36.819 31.153 3.404 1.00 25.00 H new ATOM 788 N LEU A 54 36.382 32.543 -0.212 1.00 25.00 N ATOM 789 CA LEU A 54 35.788 31.849 -1.345 1.00 25.00 C ATOM 790 C LEU A 54 36.287 30.415 -1.374 1.00 25.00 C ATOM 791 O LEU A 54 35.544 29.522 -1.713 1.00 25.00 O ATOM 792 CB LEU A 54 36.143 32.540 -2.663 1.00 25.00 C ATOM 793 CG LEU A 54 35.513 31.983 -3.963 1.00 25.00 C ATOM 794 CD1 LEU A 54 36.348 30.870 -4.608 1.00 25.00 C ATOM 795 CD2 LEU A 54 34.051 31.525 -3.801 1.00 25.00 C ATOM 0 H LEU A 54 36.985 33.328 -0.458 1.00 25.00 H new ATOM 0 HA LEU A 54 34.704 31.867 -1.231 1.00 25.00 H new ATOM 0 HB2 LEU A 54 35.861 33.589 -2.577 1.00 25.00 H new ATOM 0 HB3 LEU A 54 37.227 32.509 -2.776 1.00 25.00 H new ATOM 0 HG LEU A 54 35.510 32.838 -4.639 1.00 25.00 H new ATOM 0 HD11 LEU A 54 35.853 30.522 -5.515 1.00 25.00 H new ATOM 0 HD12 LEU A 54 37.336 31.256 -4.859 1.00 25.00 H new ATOM 0 HD13 LEU A 54 36.450 30.040 -3.909 1.00 25.00 H new ATOM 0 HD21 LEU A 54 33.680 31.148 -4.754 1.00 25.00 H new ATOM 0 HD22 LEU A 54 33.998 30.734 -3.053 1.00 25.00 H new ATOM 0 HD23 LEU A 54 33.439 32.368 -3.482 1.00 25.00 H new ATOM 807 N GLU A 55 37.539 30.184 -1.020 1.00 25.00 N ATOM 808 CA GLU A 55 38.094 28.833 -1.087 1.00 25.00 C ATOM 809 C GLU A 55 37.312 27.885 -0.198 1.00 25.00 C ATOM 810 O GLU A 55 36.849 26.845 -0.655 1.00 25.00 O ATOM 811 CB GLU A 55 39.555 28.812 -0.654 1.00 25.00 C ATOM 812 CG GLU A 55 40.453 29.736 -1.439 1.00 25.00 C ATOM 813 CD GLU A 55 40.715 29.260 -2.872 1.00 25.00 C ATOM 814 OE1 GLU A 55 41.324 30.030 -3.643 1.00 25.00 O ATOM 815 OE2 GLU A 55 40.299 28.133 -3.232 1.00 25.00 O ATOM 0 H GLU A 55 38.186 30.899 -0.687 1.00 25.00 H new ATOM 0 HA GLU A 55 38.022 28.510 -2.125 1.00 25.00 H new ATOM 0 HB2 GLU A 55 39.612 29.080 0.401 1.00 25.00 H new ATOM 0 HB3 GLU A 55 39.933 27.794 -0.745 1.00 25.00 H new ATOM 0 HG2 GLU A 55 40.002 30.728 -1.471 1.00 25.00 H new ATOM 0 HG3 GLU A 55 41.405 29.835 -0.917 1.00 25.00 H new ATOM 822 N LYS A 56 37.119 28.248 1.064 1.00 25.00 N ATOM 823 CA LYS A 56 36.357 27.388 1.970 1.00 25.00 C ATOM 824 C LYS A 56 34.920 27.299 1.498 1.00 25.00 C ATOM 825 O LYS A 56 34.347 26.227 1.557 1.00 25.00 O ATOM 826 CB LYS A 56 36.486 27.797 3.459 1.00 25.00 C ATOM 827 CG LYS A 56 35.605 28.826 3.977 1.00 25.00 C ATOM 828 CD LYS A 56 36.112 29.282 5.358 1.00 25.00 C ATOM 829 CE LYS A 56 35.482 28.472 6.513 1.00 25.00 C ATOM 830 NZ LYS A 56 35.942 28.917 7.869 1.00 25.00 N ATOM 0 H LYS A 56 37.469 29.111 1.480 1.00 25.00 H new ATOM 0 HA LYS A 56 36.791 26.389 1.932 1.00 25.00 H new ATOM 0 HB2 LYS A 56 36.338 26.901 4.062 1.00 25.00 H new ATOM 0 HB3 LYS A 56 37.512 28.126 3.624 1.00 25.00 H new ATOM 0 HG2 LYS A 56 35.573 29.672 3.291 1.00 25.00 H new ATOM 0 HG3 LYS A 56 34.588 28.443 4.059 1.00 25.00 H new ATOM 0 HD2 LYS A 56 37.197 29.180 5.396 1.00 25.00 H new ATOM 0 HD3 LYS A 56 35.886 30.340 5.494 1.00 25.00 H new ATOM 0 HE2 LYS A 56 34.397 28.559 6.459 1.00 25.00 H new ATOM 0 HE3 LYS A 56 35.725 27.417 6.383 1.00 25.00 H new ATOM 0 HZ1 LYS A 56 35.579 28.262 8.591 1.00 25.00 H new ATOM 0 HZ2 LYS A 56 36.982 28.922 7.898 1.00 25.00 H new ATOM 0 HZ3 LYS A 56 35.585 29.875 8.059 1.00 25.00 H new ATOM 844 N PHE A 57 34.363 28.379 0.958 1.00 25.00 N ATOM 845 CA PHE A 57 33.008 28.335 0.402 1.00 25.00 C ATOM 846 C PHE A 57 32.894 27.366 -0.773 1.00 25.00 C ATOM 847 O PHE A 57 32.041 26.505 -0.762 1.00 25.00 O ATOM 848 CB PHE A 57 32.543 29.737 -0.006 1.00 25.00 C ATOM 849 CG PHE A 57 31.109 29.783 -0.449 1.00 25.00 C ATOM 850 CD1 PHE A 57 30.078 29.955 0.492 1.00 25.00 C ATOM 851 CD2 PHE A 57 30.775 29.642 -1.812 1.00 25.00 C ATOM 852 CE1 PHE A 57 28.723 29.981 0.084 1.00 25.00 C ATOM 853 CE2 PHE A 57 29.422 29.663 -2.228 1.00 25.00 C ATOM 854 CZ PHE A 57 28.398 29.833 -1.279 1.00 25.00 C ATOM 0 H PHE A 57 34.821 29.288 0.892 1.00 25.00 H new ATOM 0 HA PHE A 57 32.352 27.963 1.189 1.00 25.00 H new ATOM 0 HB2 PHE A 57 32.678 30.416 0.836 1.00 25.00 H new ATOM 0 HB3 PHE A 57 33.177 30.102 -0.814 1.00 25.00 H new ATOM 0 HD1 PHE A 57 30.323 30.069 1.538 1.00 25.00 H new ATOM 0 HD2 PHE A 57 31.558 29.517 -2.545 1.00 25.00 H new ATOM 0 HE1 PHE A 57 27.940 30.114 0.816 1.00 25.00 H new ATOM 0 HE2 PHE A 57 29.176 29.549 -3.273 1.00 25.00 H new ATOM 0 HZ PHE A 57 27.365 29.850 -1.594 1.00 25.00 H new ATOM 864 N SER A 58 33.769 27.480 -1.757 1.00 25.00 N ATOM 865 CA SER A 58 33.767 26.609 -2.929 1.00 25.00 C ATOM 866 C SER A 58 34.034 25.169 -2.529 1.00 25.00 C ATOM 867 O SER A 58 33.413 24.236 -3.039 1.00 25.00 O ATOM 868 CB SER A 58 34.862 27.065 -3.897 1.00 25.00 C ATOM 869 OG SER A 58 34.874 26.269 -5.065 1.00 25.00 O ATOM 0 H SER A 58 34.508 28.183 -1.769 1.00 25.00 H new ATOM 0 HA SER A 58 32.788 26.668 -3.405 1.00 25.00 H new ATOM 0 HB2 SER A 58 34.701 28.109 -4.167 1.00 25.00 H new ATOM 0 HB3 SER A 58 35.833 27.009 -3.405 1.00 25.00 H new ATOM 0 HG SER A 58 35.581 26.582 -5.667 1.00 25.00 H new ATOM 875 N ARG A 59 34.946 24.984 -1.592 1.00 25.00 N ATOM 876 CA ARG A 59 35.299 23.649 -1.149 1.00 25.00 C ATOM 877 C ARG A 59 34.123 23.001 -0.450 1.00 25.00 C ATOM 878 O ARG A 59 33.748 21.889 -0.778 1.00 25.00 O ATOM 879 CB ARG A 59 36.496 23.688 -0.201 1.00 25.00 C ATOM 880 CG ARG A 59 36.974 22.279 0.179 1.00 25.00 C ATOM 881 CD ARG A 59 37.524 22.173 1.587 1.00 25.00 C ATOM 882 NE ARG A 59 37.657 20.748 1.937 1.00 25.00 N ATOM 883 CZ ARG A 59 38.768 20.027 1.887 1.00 25.00 C ATOM 884 NH1 ARG A 59 39.932 20.532 1.555 1.00 25.00 N ATOM 885 NH2 ARG A 59 38.688 18.758 2.167 1.00 25.00 N ATOM 0 H ARG A 59 35.453 25.737 -1.126 1.00 25.00 H new ATOM 0 HA ARG A 59 35.567 23.063 -2.028 1.00 25.00 H new ATOM 0 HB2 ARG A 59 37.314 24.234 -0.672 1.00 25.00 H new ATOM 0 HB3 ARG A 59 36.226 24.235 0.702 1.00 25.00 H new ATOM 0 HG2 ARG A 59 36.142 21.583 0.072 1.00 25.00 H new ATOM 0 HG3 ARG A 59 37.744 21.966 -0.525 1.00 25.00 H new ATOM 0 HD2 ARG A 59 38.492 22.670 1.653 1.00 25.00 H new ATOM 0 HD3 ARG A 59 36.860 22.674 2.291 1.00 25.00 H new ATOM 0 HE ARG A 59 36.812 20.270 2.248 1.00 25.00 H new ATOM 0 HH11 ARG A 59 40.010 21.522 1.321 1.00 25.00 H new ATOM 0 HH12 ARG A 59 40.759 19.935 1.531 1.00 25.00 H new ATOM 0 HH21 ARG A 59 37.789 18.346 2.416 1.00 25.00 H new ATOM 0 HH22 ARG A 59 39.525 18.176 2.138 1.00 25.00 H new ATOM 899 N VAL A 60 33.535 23.675 0.520 1.00 25.00 N ATOM 900 CA VAL A 60 32.452 23.066 1.278 1.00 25.00 C ATOM 901 C VAL A 60 31.261 22.888 0.342 1.00 25.00 C ATOM 902 O VAL A 60 30.502 21.943 0.484 1.00 25.00 O ATOM 903 CB VAL A 60 32.121 23.854 2.585 1.00 25.00 C ATOM 904 CG1 VAL A 60 31.437 25.126 2.306 1.00 25.00 C ATOM 905 CG2 VAL A 60 31.288 22.993 3.539 1.00 25.00 C ATOM 0 H VAL A 60 33.780 24.625 0.800 1.00 25.00 H new ATOM 0 HA VAL A 60 32.755 22.084 1.640 1.00 25.00 H new ATOM 0 HB VAL A 60 33.069 24.094 3.065 1.00 25.00 H new ATOM 0 HG11 VAL A 60 31.227 25.639 3.244 1.00 25.00 H new ATOM 0 HG12 VAL A 60 32.075 25.754 1.684 1.00 25.00 H new ATOM 0 HG13 VAL A 60 30.501 24.929 1.783 1.00 25.00 H new ATOM 0 HG21 VAL A 60 31.068 23.560 4.443 1.00 25.00 H new ATOM 0 HG22 VAL A 60 30.355 22.710 3.052 1.00 25.00 H new ATOM 0 HG23 VAL A 60 31.848 22.095 3.801 1.00 25.00 H new ATOM 915 N LEU A 61 31.133 23.756 -0.651 1.00 25.00 N ATOM 916 CA LEU A 61 30.079 23.627 -1.650 1.00 25.00 C ATOM 917 C LEU A 61 30.210 22.314 -2.418 1.00 25.00 C ATOM 918 O LEU A 61 29.231 21.598 -2.572 1.00 25.00 O ATOM 919 CB LEU A 61 30.144 24.803 -2.628 1.00 25.00 C ATOM 920 CG LEU A 61 28.922 25.017 -3.524 1.00 25.00 C ATOM 921 CD1 LEU A 61 28.104 26.143 -2.943 1.00 25.00 C ATOM 922 CD2 LEU A 61 29.300 25.376 -4.953 1.00 25.00 C ATOM 0 H LEU A 61 31.747 24.559 -0.788 1.00 25.00 H new ATOM 0 HA LEU A 61 29.118 23.631 -1.135 1.00 25.00 H new ATOM 0 HB2 LEU A 61 30.310 25.715 -2.054 1.00 25.00 H new ATOM 0 HB3 LEU A 61 31.016 24.666 -3.268 1.00 25.00 H new ATOM 0 HG LEU A 61 28.362 24.082 -3.559 1.00 25.00 H new ATOM 0 HD11 LEU A 61 27.226 26.314 -3.566 1.00 25.00 H new ATOM 0 HD12 LEU A 61 27.787 25.879 -1.934 1.00 25.00 H new ATOM 0 HD13 LEU A 61 28.707 27.050 -2.909 1.00 25.00 H new ATOM 0 HD21 LEU A 61 28.395 25.516 -5.544 1.00 25.00 H new ATOM 0 HD22 LEU A 61 29.881 26.298 -4.955 1.00 25.00 H new ATOM 0 HD23 LEU A 61 29.895 24.571 -5.385 1.00 25.00 H new ATOM 934 N VAL A 62 31.405 21.980 -2.889 1.00 25.00 N ATOM 935 CA VAL A 62 31.578 20.734 -3.643 1.00 25.00 C ATOM 936 C VAL A 62 31.500 19.522 -2.713 1.00 25.00 C ATOM 937 O VAL A 62 30.950 18.496 -3.081 1.00 25.00 O ATOM 938 CB VAL A 62 32.883 20.729 -4.517 1.00 25.00 C ATOM 939 CG1 VAL A 62 34.167 20.720 -3.685 1.00 25.00 C ATOM 940 CG2 VAL A 62 32.877 19.537 -5.463 1.00 25.00 C ATOM 0 H VAL A 62 32.252 22.535 -2.770 1.00 25.00 H new ATOM 0 HA VAL A 62 30.751 20.666 -4.350 1.00 25.00 H new ATOM 0 HB VAL A 62 32.878 21.660 -5.084 1.00 25.00 H new ATOM 0 HG11 VAL A 62 35.031 20.717 -4.349 1.00 25.00 H new ATOM 0 HG12 VAL A 62 34.198 21.608 -3.054 1.00 25.00 H new ATOM 0 HG13 VAL A 62 34.188 19.829 -3.058 1.00 25.00 H new ATOM 0 HG21 VAL A 62 33.787 19.544 -6.064 1.00 25.00 H new ATOM 0 HG22 VAL A 62 32.831 18.614 -4.885 1.00 25.00 H new ATOM 0 HG23 VAL A 62 32.009 19.598 -6.119 1.00 25.00 H new ATOM 950 N GLU A 63 31.973 19.657 -1.486 1.00 25.00 N ATOM 951 CA GLU A 63 31.861 18.567 -0.501 1.00 25.00 C ATOM 952 C GLU A 63 30.375 18.279 -0.231 1.00 25.00 C ATOM 953 O GLU A 63 29.945 17.124 -0.206 1.00 25.00 O ATOM 954 CB GLU A 63 32.579 18.931 0.809 1.00 25.00 C ATOM 955 CG GLU A 63 34.084 19.190 0.644 1.00 25.00 C ATOM 956 CD GLU A 63 34.956 18.203 1.393 1.00 25.00 C ATOM 957 OE1 GLU A 63 34.902 16.998 1.090 1.00 25.00 O ATOM 958 OE2 GLU A 63 35.767 18.656 2.242 1.00 25.00 O ATOM 0 H GLU A 63 32.436 20.497 -1.139 1.00 25.00 H new ATOM 0 HA GLU A 63 32.339 17.676 -0.907 1.00 25.00 H new ATOM 0 HB2 GLU A 63 32.112 19.820 1.233 1.00 25.00 H new ATOM 0 HB3 GLU A 63 32.436 18.123 1.527 1.00 25.00 H new ATOM 0 HG2 GLU A 63 34.336 19.153 -0.416 1.00 25.00 H new ATOM 0 HG3 GLU A 63 34.311 20.198 0.991 1.00 25.00 H new