USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 26 THR OG1 : rot 180:sc= -0.0929 USER MOD Set 1.2: A 58 HIS :FLIP no HD1:sc= -0.493 F(o=-2.1!,f=-0.59) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0424 X(o=-0.042,f=-0.064) USER MOD Single : A 35 MET CE :methyl -134:sc= -0.346 (180deg=-1.36) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.175 K(o=-0.17,f=-2.3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -55:sc= 0.826 USER MOD Single : A 46 HIS : no HE2:sc= -4.12! C(o=-4.1!,f=-4.7!) USER MOD Single : A 49 SER OG : rot -60:sc= 0.424 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.0123 X(o=-0.012,f=-0.012) USER MOD Single : A 55 CYS SG : rot 94:sc= -2.3 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.480 -9.384 -3.797 1.00 0.00 N ATOM 273 CA THR A 22 -4.178 -9.778 -5.167 1.00 0.00 C ATOM 274 C THR A 22 -3.356 -8.710 -5.879 1.00 0.00 C ATOM 275 O THR A 22 -3.425 -7.530 -5.534 1.00 0.00 O ATOM 276 CB THR A 22 -5.465 -10.041 -5.972 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.241 -8.841 -6.061 1.00 0.00 O ATOM 278 CG2 THR A 22 -6.293 -11.141 -5.325 1.00 0.00 C ATOM 0 HA THR A 22 -3.599 -10.699 -5.110 1.00 0.00 H new ATOM 0 HB THR A 22 -5.181 -10.364 -6.974 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.057 -9.016 -6.575 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.197 -11.309 -5.911 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.709 -12.061 -5.286 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.567 -10.843 -4.313 1.00 0.00 H new ATOM 286 N GLU A 23 -2.580 -9.131 -6.872 1.00 0.00 N ATOM 287 CA GLU A 23 -1.745 -8.208 -7.632 1.00 0.00 C ATOM 288 C GLU A 23 -2.494 -6.911 -7.924 1.00 0.00 C ATOM 289 O GLU A 23 -1.914 -5.826 -7.886 1.00 0.00 O ATOM 290 CB GLU A 23 -1.292 -8.855 -8.943 1.00 0.00 C ATOM 291 CG GLU A 23 -2.433 -9.141 -9.905 1.00 0.00 C ATOM 292 CD GLU A 23 -3.336 -10.260 -9.423 1.00 0.00 C ATOM 293 OE1 GLU A 23 -2.895 -11.428 -9.444 1.00 0.00 O ATOM 294 OE2 GLU A 23 -4.483 -9.967 -9.026 1.00 0.00 O ATOM 0 H GLU A 23 -2.512 -10.104 -7.169 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.868 -7.973 -7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.571 -8.200 -9.432 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.774 -9.788 -8.719 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.024 -8.235 -10.041 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.024 -9.404 -10.880 1.00 0.00 H new ATOM 301 N GLN A 24 -3.785 -7.033 -8.217 1.00 0.00 N ATOM 302 CA GLN A 24 -4.613 -5.871 -8.517 1.00 0.00 C ATOM 303 C GLN A 24 -4.668 -4.920 -7.325 1.00 0.00 C ATOM 304 O GLN A 24 -4.435 -3.720 -7.466 1.00 0.00 O ATOM 305 CB GLN A 24 -6.027 -6.311 -8.900 1.00 0.00 C ATOM 306 CG GLN A 24 -6.934 -5.160 -9.303 1.00 0.00 C ATOM 307 CD GLN A 24 -6.473 -4.470 -10.572 1.00 0.00 C ATOM 308 OE1 GLN A 24 -6.260 -5.114 -11.600 1.00 0.00 O ATOM 309 NE2 GLN A 24 -6.315 -3.153 -10.507 1.00 0.00 N ATOM 0 H GLN A 24 -4.280 -7.924 -8.253 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.164 -5.344 -9.359 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.967 -7.021 -9.725 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.475 -6.838 -8.058 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.948 -5.534 -9.445 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.973 -4.433 -8.492 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.503 -2.659 -9.634 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.006 -2.635 -11.330 1.00 0.00 H new ATOM 318 N GLU A 25 -4.980 -5.465 -6.154 1.00 0.00 N ATOM 319 CA GLU A 25 -5.068 -4.663 -4.939 1.00 0.00 C ATOM 320 C GLU A 25 -3.756 -3.929 -4.675 1.00 0.00 C ATOM 321 O GLU A 25 -3.732 -2.705 -4.537 1.00 0.00 O ATOM 322 CB GLU A 25 -5.418 -5.549 -3.741 1.00 0.00 C ATOM 323 CG GLU A 25 -6.803 -6.168 -3.827 1.00 0.00 C ATOM 324 CD GLU A 25 -7.904 -5.185 -3.481 1.00 0.00 C ATOM 325 OE1 GLU A 25 -8.236 -4.340 -4.338 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.434 -5.262 -2.352 1.00 0.00 O ATOM 0 H GLU A 25 -5.176 -6.457 -6.020 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.857 -3.924 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.678 -6.345 -3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.350 -4.956 -2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.965 -6.549 -4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.858 -7.022 -3.152 1.00 0.00 H new ATOM 333 N THR A 26 -2.665 -4.685 -4.607 1.00 0.00 N ATOM 334 CA THR A 26 -1.349 -4.108 -4.359 1.00 0.00 C ATOM 335 C THR A 26 -1.155 -2.821 -5.152 1.00 0.00 C ATOM 336 O THR A 26 -0.828 -1.776 -4.589 1.00 0.00 O ATOM 337 CB THR A 26 -0.225 -5.097 -4.721 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.342 -6.284 -3.929 1.00 0.00 O ATOM 339 CG2 THR A 26 1.142 -4.466 -4.501 1.00 0.00 C ATOM 0 H THR A 26 -2.666 -5.699 -4.720 1.00 0.00 H new ATOM 0 HA THR A 26 -1.297 -3.885 -3.293 1.00 0.00 H new ATOM 0 HB THR A 26 -0.323 -5.354 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.375 -6.908 -4.167 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.920 -5.183 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.239 -3.580 -5.128 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.248 -4.183 -3.454 1.00 0.00 H new ATOM 347 N LEU A 27 -1.358 -2.904 -6.463 1.00 0.00 N ATOM 348 CA LEU A 27 -1.205 -1.744 -7.335 1.00 0.00 C ATOM 349 C LEU A 27 -2.117 -0.605 -6.890 1.00 0.00 C ATOM 350 O LEU A 27 -1.678 0.537 -6.750 1.00 0.00 O ATOM 351 CB LEU A 27 -1.516 -2.126 -8.783 1.00 0.00 C ATOM 352 CG LEU A 27 -0.526 -3.080 -9.453 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.108 -3.632 -10.745 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.796 -2.375 -9.719 1.00 0.00 C ATOM 0 H LEU A 27 -1.629 -3.761 -6.945 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.171 -1.404 -7.269 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.506 -2.582 -8.813 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.567 -1.213 -9.376 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.340 -3.915 -8.777 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.390 -4.309 -11.208 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.029 -4.174 -10.527 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.324 -2.810 -11.427 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.489 -3.068 -10.196 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.627 -1.521 -10.376 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.220 -2.029 -8.776 1.00 0.00 H new ATOM 366 N LEU A 28 -3.388 -0.923 -6.668 1.00 0.00 N ATOM 367 CA LEU A 28 -4.362 0.073 -6.236 1.00 0.00 C ATOM 368 C LEU A 28 -3.848 0.850 -5.029 1.00 0.00 C ATOM 369 O LEU A 28 -3.841 2.082 -5.027 1.00 0.00 O ATOM 370 CB LEU A 28 -5.692 -0.601 -5.895 1.00 0.00 C ATOM 371 CG LEU A 28 -6.518 -1.097 -7.083 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.410 -2.255 -6.666 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.349 0.037 -7.666 1.00 0.00 C ATOM 0 H LEU A 28 -3.768 -1.863 -6.780 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.517 0.774 -7.056 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.489 -1.448 -5.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.298 0.104 -5.326 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.834 -1.452 -7.854 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.990 -2.595 -7.524 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.793 -3.075 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.087 -1.927 -5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.930 -0.334 -8.510 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.024 0.423 -6.902 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.689 0.836 -8.004 1.00 0.00 H new ATOM 385 N LEU A 29 -3.416 0.123 -4.004 1.00 0.00 N ATOM 386 CA LEU A 29 -2.897 0.744 -2.790 1.00 0.00 C ATOM 387 C LEU A 29 -1.918 1.864 -3.127 1.00 0.00 C ATOM 388 O LEU A 29 -2.096 3.007 -2.704 1.00 0.00 O ATOM 389 CB LEU A 29 -2.210 -0.303 -1.912 1.00 0.00 C ATOM 390 CG LEU A 29 -1.512 0.226 -0.659 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.535 0.639 0.388 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.562 -0.821 -0.095 1.00 0.00 C ATOM 0 H LEU A 29 -3.415 -0.897 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.737 1.173 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.955 -1.037 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.474 -0.830 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.930 1.105 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.020 1.013 1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.175 1.423 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.145 -0.222 0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.074 -0.427 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.123 -1.719 0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.192 -1.068 -0.842 1.00 0.00 H new ATOM 404 N LEU A 30 -0.886 1.530 -3.893 1.00 0.00 N ATOM 405 CA LEU A 30 0.121 2.508 -4.290 1.00 0.00 C ATOM 406 C LEU A 30 -0.524 3.702 -4.987 1.00 0.00 C ATOM 407 O LEU A 30 -0.264 4.852 -4.635 1.00 0.00 O ATOM 408 CB LEU A 30 1.154 1.860 -5.214 1.00 0.00 C ATOM 409 CG LEU A 30 2.160 0.924 -4.544 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.622 -0.148 -5.519 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.348 1.711 -4.012 1.00 0.00 C ATOM 0 H LEU A 30 -0.724 0.589 -4.252 1.00 0.00 H new ATOM 0 HA LEU A 30 0.621 2.864 -3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.623 1.299 -5.983 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.706 2.652 -5.721 1.00 0.00 H new ATOM 0 HG LEU A 30 1.668 0.434 -3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.338 -0.805 -5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.764 -0.731 -5.852 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.096 0.323 -6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.054 1.029 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.840 2.228 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.002 2.441 -3.280 1.00 0.00 H new ATOM 423 N GLU A 31 -1.368 3.419 -5.975 1.00 0.00 N ATOM 424 CA GLU A 31 -2.051 4.470 -6.719 1.00 0.00 C ATOM 425 C GLU A 31 -2.581 5.547 -5.778 1.00 0.00 C ATOM 426 O GLU A 31 -2.179 6.708 -5.857 1.00 0.00 O ATOM 427 CB GLU A 31 -3.202 3.881 -7.537 1.00 0.00 C ATOM 428 CG GLU A 31 -2.749 2.905 -8.610 1.00 0.00 C ATOM 429 CD GLU A 31 -2.236 3.603 -9.855 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.635 4.689 -9.719 1.00 0.00 O ATOM 431 OE2 GLU A 31 -2.435 3.063 -10.963 1.00 0.00 O ATOM 0 H GLU A 31 -1.594 2.472 -6.278 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.330 4.927 -7.396 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.892 3.373 -6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.756 4.694 -8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.963 2.266 -8.206 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.581 2.255 -8.879 1.00 0.00 H new ATOM 438 N ALA A 32 -3.486 5.154 -4.888 1.00 0.00 N ATOM 439 CA ALA A 32 -4.070 6.085 -3.930 1.00 0.00 C ATOM 440 C ALA A 32 -3.013 6.619 -2.969 1.00 0.00 C ATOM 441 O ALA A 32 -2.995 7.809 -2.649 1.00 0.00 O ATOM 442 CB ALA A 32 -5.195 5.411 -3.158 1.00 0.00 C ATOM 0 H ALA A 32 -3.831 4.197 -4.810 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.479 6.929 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.622 6.118 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.968 5.084 -3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.802 4.548 -2.621 1.00 0.00 H new ATOM 448 N LEU A 33 -2.134 5.735 -2.512 1.00 0.00 N ATOM 449 CA LEU A 33 -1.074 6.118 -1.587 1.00 0.00 C ATOM 450 C LEU A 33 -0.333 7.353 -2.089 1.00 0.00 C ATOM 451 O LEU A 33 0.349 8.033 -1.323 1.00 0.00 O ATOM 452 CB LEU A 33 -0.091 4.961 -1.399 1.00 0.00 C ATOM 453 CG LEU A 33 -0.416 3.980 -0.271 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.587 2.837 -0.253 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.433 4.698 1.071 1.00 0.00 C ATOM 0 H LEU A 33 -2.134 4.747 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.532 6.357 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.035 4.403 -2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.899 5.378 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.407 3.564 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.340 2.149 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.551 2.306 -1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.590 3.235 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.666 3.985 1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.545 5.142 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.190 5.482 1.055 1.00 0.00 H new ATOM 467 N GLU A 34 -0.474 7.637 -3.380 1.00 0.00 N ATOM 468 CA GLU A 34 0.182 8.792 -3.983 1.00 0.00 C ATOM 469 C GLU A 34 -0.665 10.050 -3.810 1.00 0.00 C ATOM 470 O GLU A 34 -0.142 11.128 -3.529 1.00 0.00 O ATOM 471 CB GLU A 34 0.441 8.539 -5.470 1.00 0.00 C ATOM 472 CG GLU A 34 1.694 7.722 -5.739 1.00 0.00 C ATOM 473 CD GLU A 34 2.962 8.548 -5.638 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.209 9.126 -4.559 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.707 8.616 -6.638 1.00 0.00 O ATOM 0 H GLU A 34 -1.036 7.084 -4.028 1.00 0.00 H new ATOM 0 HA GLU A 34 1.135 8.944 -3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.418 8.022 -5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.525 9.497 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.745 6.897 -5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.630 7.282 -6.734 1.00 0.00 H new ATOM 482 N MET A 35 -1.974 9.903 -3.979 1.00 0.00 N ATOM 483 CA MET A 35 -2.893 11.026 -3.841 1.00 0.00 C ATOM 484 C MET A 35 -3.399 11.142 -2.406 1.00 0.00 C ATOM 485 O MET A 35 -3.194 12.161 -1.746 1.00 0.00 O ATOM 486 CB MET A 35 -4.075 10.867 -4.799 1.00 0.00 C ATOM 487 CG MET A 35 -3.675 10.876 -6.265 1.00 0.00 C ATOM 488 SD MET A 35 -4.952 10.191 -7.338 1.00 0.00 S ATOM 489 CE MET A 35 -4.931 8.472 -6.836 1.00 0.00 C ATOM 0 H MET A 35 -2.423 9.017 -4.212 1.00 0.00 H new ATOM 0 HA MET A 35 -2.352 11.938 -4.092 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.589 9.932 -4.577 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.788 11.672 -4.620 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.458 11.899 -6.572 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.756 10.304 -6.390 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.933 7.835 -7.720 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.034 8.275 -6.249 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.813 8.258 -6.233 1.00 0.00 H new ATOM 499 N TYR A 36 -4.059 10.093 -1.930 1.00 0.00 N ATOM 500 CA TYR A 36 -4.596 10.078 -0.574 1.00 0.00 C ATOM 501 C TYR A 36 -3.590 9.479 0.404 1.00 0.00 C ATOM 502 O TYR A 36 -3.965 8.833 1.382 1.00 0.00 O ATOM 503 CB TYR A 36 -5.903 9.284 -0.529 1.00 0.00 C ATOM 504 CG TYR A 36 -6.815 9.553 -1.704 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.144 10.853 -2.071 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.349 8.508 -2.448 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.978 11.103 -3.143 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.183 8.749 -3.523 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.494 10.048 -3.866 1.00 0.00 C ATOM 510 OH TYR A 36 -9.325 10.292 -4.936 1.00 0.00 O ATOM 0 H TYR A 36 -4.235 9.241 -2.463 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.794 11.108 -0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.671 8.220 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.432 9.523 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.740 11.682 -1.508 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.108 7.490 -2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.225 12.119 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.589 7.925 -4.091 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.600 9.441 -5.337 1.00 0.00 H new ATOM 520 N LYS A 37 -2.308 9.699 0.132 1.00 0.00 N ATOM 521 CA LYS A 37 -1.245 9.184 0.987 1.00 0.00 C ATOM 522 C LYS A 37 -1.676 9.181 2.450 1.00 0.00 C ATOM 523 O LYS A 37 -1.846 8.123 3.055 1.00 0.00 O ATOM 524 CB LYS A 37 0.024 10.023 0.820 1.00 0.00 C ATOM 525 CG LYS A 37 1.149 9.617 1.756 1.00 0.00 C ATOM 526 CD LYS A 37 2.451 10.315 1.398 1.00 0.00 C ATOM 527 CE LYS A 37 3.622 9.747 2.185 1.00 0.00 C ATOM 528 NZ LYS A 37 4.818 10.631 2.115 1.00 0.00 N ATOM 0 H LYS A 37 -1.980 10.231 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.037 8.157 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.372 9.940 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.219 11.072 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.875 9.860 2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.290 8.537 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.642 10.206 0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.360 11.383 1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.329 9.614 3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.876 8.761 1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.594 10.209 2.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.113 10.738 1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.583 11.564 2.509 1.00 0.00 H new ATOM 542 N ASP A 38 -1.853 10.372 3.012 1.00 0.00 N ATOM 543 CA ASP A 38 -2.268 10.507 4.403 1.00 0.00 C ATOM 544 C ASP A 38 -3.740 10.145 4.569 1.00 0.00 C ATOM 545 O ASP A 38 -4.117 9.453 5.515 1.00 0.00 O ATOM 546 CB ASP A 38 -2.022 11.935 4.895 1.00 0.00 C ATOM 547 CG ASP A 38 -2.668 12.974 4.000 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.352 12.997 2.793 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.490 13.766 4.508 1.00 0.00 O ATOM 0 H ASP A 38 -1.715 11.258 2.525 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.673 9.817 5.002 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.411 12.039 5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.949 12.119 4.945 1.00 0.00 H new ATOM 554 N ASP A 39 -4.568 10.619 3.645 1.00 0.00 N ATOM 555 CA ASP A 39 -6.000 10.346 3.689 1.00 0.00 C ATOM 556 C ASP A 39 -6.277 8.863 3.464 1.00 0.00 C ATOM 557 O ASP A 39 -6.552 8.435 2.343 1.00 0.00 O ATOM 558 CB ASP A 39 -6.732 11.179 2.636 1.00 0.00 C ATOM 559 CG ASP A 39 -6.802 12.648 3.005 1.00 0.00 C ATOM 560 OD1 ASP A 39 -5.742 13.308 3.013 1.00 0.00 O ATOM 561 OD2 ASP A 39 -7.916 13.137 3.287 1.00 0.00 O ATOM 0 H ASP A 39 -4.272 11.194 2.856 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.367 10.620 4.678 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.226 11.072 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.743 10.791 2.508 1.00 0.00 H new ATOM 566 N TRP A 40 -6.201 8.083 4.537 1.00 0.00 N ATOM 567 CA TRP A 40 -6.443 6.647 4.457 1.00 0.00 C ATOM 568 C TRP A 40 -7.902 6.358 4.123 1.00 0.00 C ATOM 569 O TRP A 40 -8.201 5.489 3.305 1.00 0.00 O ATOM 570 CB TRP A 40 -6.065 5.971 5.776 1.00 0.00 C ATOM 571 CG TRP A 40 -4.604 6.064 6.093 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.987 7.023 6.844 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.575 5.163 5.667 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.637 6.774 6.910 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.360 5.637 6.198 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.564 4.000 4.892 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.147 4.990 5.975 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.360 3.359 4.671 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.165 3.854 5.212 1.00 0.00 C ATOM 0 H TRP A 40 -5.974 8.421 5.472 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.821 6.243 3.658 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.635 6.426 6.586 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.354 4.921 5.734 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.487 7.855 7.317 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.953 7.343 7.408 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.480 3.609 4.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.225 5.371 6.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.339 2.461 4.071 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.241 3.329 5.023 1.00 0.00 H new ATOM 590 N ASN A 41 -8.808 7.093 4.761 1.00 0.00 N ATOM 591 CA ASN A 41 -10.237 6.915 4.531 1.00 0.00 C ATOM 592 C ASN A 41 -10.519 6.624 3.060 1.00 0.00 C ATOM 593 O ASN A 41 -11.234 5.678 2.729 1.00 0.00 O ATOM 594 CB ASN A 41 -11.005 8.163 4.971 1.00 0.00 C ATOM 595 CG ASN A 41 -12.407 7.840 5.448 1.00 0.00 C ATOM 596 OD1 ASN A 41 -12.737 6.681 5.703 1.00 0.00 O ATOM 597 ND2 ASN A 41 -13.241 8.866 5.572 1.00 0.00 N ATOM 0 H ASN A 41 -8.577 7.817 5.441 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.571 6.063 5.123 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.457 8.660 5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.060 8.865 4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -14.198 8.710 5.890 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.925 9.810 5.350 1.00 0.00 H new ATOM 604 N LYS A 42 -9.951 7.442 2.181 1.00 0.00 N ATOM 605 CA LYS A 42 -10.138 7.272 0.745 1.00 0.00 C ATOM 606 C LYS A 42 -9.430 6.016 0.248 1.00 0.00 C ATOM 607 O LYS A 42 -10.012 5.208 -0.475 1.00 0.00 O ATOM 608 CB LYS A 42 -9.613 8.497 -0.007 1.00 0.00 C ATOM 609 CG LYS A 42 -10.660 9.579 -0.213 1.00 0.00 C ATOM 610 CD LYS A 42 -11.449 9.354 -1.492 1.00 0.00 C ATOM 611 CE LYS A 42 -11.926 10.669 -2.091 1.00 0.00 C ATOM 612 NZ LYS A 42 -13.216 11.114 -1.497 1.00 0.00 N ATOM 0 H LYS A 42 -9.357 8.230 2.438 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.206 7.165 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.771 8.918 0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.233 8.181 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.341 9.594 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.174 10.554 -0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.828 8.827 -2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.307 8.715 -1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.169 11.437 -1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.043 10.556 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.507 12.013 -1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.945 10.393 -1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.099 11.247 -0.472 1.00 0.00 H new ATOM 626 N VAL A 43 -8.170 5.857 0.642 1.00 0.00 N ATOM 627 CA VAL A 43 -7.384 4.698 0.239 1.00 0.00 C ATOM 628 C VAL A 43 -8.211 3.419 0.313 1.00 0.00 C ATOM 629 O VAL A 43 -8.299 2.668 -0.658 1.00 0.00 O ATOM 630 CB VAL A 43 -6.130 4.536 1.120 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.447 3.207 0.838 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.171 5.696 0.899 1.00 0.00 C ATOM 0 H VAL A 43 -7.672 6.517 1.240 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.076 4.869 -0.792 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.438 4.543 2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.564 3.111 1.469 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.137 2.391 1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.150 3.166 -0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.291 5.566 1.529 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.867 5.723 -0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.666 6.632 1.157 1.00 0.00 H new ATOM 642 N SER A 44 -8.818 3.179 1.471 1.00 0.00 N ATOM 643 CA SER A 44 -9.636 1.990 1.674 1.00 0.00 C ATOM 644 C SER A 44 -10.613 1.799 0.517 1.00 0.00 C ATOM 645 O SER A 44 -10.695 0.720 -0.068 1.00 0.00 O ATOM 646 CB SER A 44 -10.404 2.092 2.993 1.00 0.00 C ATOM 647 OG SER A 44 -11.454 3.039 2.900 1.00 0.00 O ATOM 0 H SER A 44 -8.758 3.793 2.283 1.00 0.00 H new ATOM 0 HA SER A 44 -8.973 1.126 1.714 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.812 1.116 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.722 2.378 3.793 1.00 0.00 H new ATOM 0 HG SER A 44 -11.091 3.903 2.614 1.00 0.00 H new ATOM 653 N GLU A 45 -11.351 2.857 0.194 1.00 0.00 N ATOM 654 CA GLU A 45 -12.323 2.806 -0.892 1.00 0.00 C ATOM 655 C GLU A 45 -11.627 2.626 -2.237 1.00 0.00 C ATOM 656 O GLU A 45 -11.913 1.683 -2.976 1.00 0.00 O ATOM 657 CB GLU A 45 -13.168 4.081 -0.909 1.00 0.00 C ATOM 658 CG GLU A 45 -14.287 4.085 0.119 1.00 0.00 C ATOM 659 CD GLU A 45 -15.260 2.937 -0.074 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.630 2.663 -1.234 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.651 2.314 0.935 1.00 0.00 O ATOM 0 H GLU A 45 -11.294 3.758 0.668 1.00 0.00 H new ATOM 0 HA GLU A 45 -12.975 1.949 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.519 4.939 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.598 4.208 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.857 4.028 1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.828 5.029 0.058 1.00 0.00 H new ATOM 668 N HIS A 46 -10.710 3.537 -2.550 1.00 0.00 N ATOM 669 CA HIS A 46 -9.972 3.479 -3.806 1.00 0.00 C ATOM 670 C HIS A 46 -9.616 2.039 -4.161 1.00 0.00 C ATOM 671 O HIS A 46 -9.790 1.608 -5.301 1.00 0.00 O ATOM 672 CB HIS A 46 -8.701 4.324 -3.715 1.00 0.00 C ATOM 673 CG HIS A 46 -7.800 4.181 -4.902 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.736 5.114 -5.915 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.922 3.206 -5.235 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.858 4.719 -6.820 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.350 3.564 -6.431 1.00 0.00 N ATOM 0 H HIS A 46 -10.461 4.324 -1.951 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.610 3.881 -4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.979 5.372 -3.604 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.152 4.043 -2.816 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.281 5.975 -5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.711 2.313 -4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.600 5.250 -7.724 1.00 0.00 H new ATOM 686 N VAL A 47 -9.114 1.299 -3.177 1.00 0.00 N ATOM 687 CA VAL A 47 -8.733 -0.093 -3.386 1.00 0.00 C ATOM 688 C VAL A 47 -9.903 -0.908 -3.927 1.00 0.00 C ATOM 689 O VAL A 47 -9.848 -1.430 -5.039 1.00 0.00 O ATOM 690 CB VAL A 47 -8.232 -0.739 -2.081 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.888 -2.203 -2.307 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.031 0.021 -1.537 1.00 0.00 C ATOM 0 H VAL A 47 -8.962 1.640 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 47 -7.925 -0.094 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.031 -0.688 -1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.536 -2.642 -1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.775 -2.737 -2.647 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.106 -2.281 -3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.690 -0.449 -0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.226 0.004 -2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.315 1.054 -1.334 1.00 0.00 H new ATOM 702 N GLY A 48 -10.962 -1.013 -3.130 1.00 0.00 N ATOM 703 CA GLY A 48 -12.131 -1.766 -3.546 1.00 0.00 C ATOM 704 C GLY A 48 -12.840 -2.428 -2.381 1.00 0.00 C ATOM 705 O GLY A 48 -13.901 -1.974 -1.953 1.00 0.00 O ATOM 0 H GLY A 48 -11.031 -0.590 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.825 -1.100 -4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.831 -2.528 -4.265 1.00 0.00 H new ATOM 709 N SER A 49 -12.253 -3.504 -1.868 1.00 0.00 N ATOM 710 CA SER A 49 -12.838 -4.233 -0.748 1.00 0.00 C ATOM 711 C SER A 49 -11.838 -4.363 0.397 1.00 0.00 C ATOM 712 O SER A 49 -11.614 -5.455 0.919 1.00 0.00 O ATOM 713 CB SER A 49 -13.297 -5.621 -1.200 1.00 0.00 C ATOM 714 OG SER A 49 -13.983 -6.295 -0.159 1.00 0.00 O ATOM 0 H SER A 49 -11.373 -3.891 -2.210 1.00 0.00 H new ATOM 0 HA SER A 49 -13.701 -3.671 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.949 -5.527 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.434 -6.209 -1.512 1.00 0.00 H new ATOM 0 HG SER A 49 -13.388 -6.395 0.613 1.00 0.00 H new ATOM 720 N ARG A 50 -11.240 -3.241 0.782 1.00 0.00 N ATOM 721 CA ARG A 50 -10.263 -3.228 1.864 1.00 0.00 C ATOM 722 C ARG A 50 -10.595 -2.143 2.884 1.00 0.00 C ATOM 723 O ARG A 50 -11.187 -1.117 2.546 1.00 0.00 O ATOM 724 CB ARG A 50 -8.855 -3.006 1.307 1.00 0.00 C ATOM 725 CG ARG A 50 -8.256 -4.242 0.656 1.00 0.00 C ATOM 726 CD ARG A 50 -7.952 -5.321 1.684 1.00 0.00 C ATOM 727 NE ARG A 50 -9.094 -6.205 1.903 1.00 0.00 N ATOM 728 CZ ARG A 50 -9.004 -7.386 2.504 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.832 -7.823 2.942 1.00 0.00 N ATOM 730 NH2 ARG A 50 -10.089 -8.133 2.667 1.00 0.00 N ATOM 0 H ARG A 50 -11.415 -2.329 0.361 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.300 -4.196 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.886 -2.199 0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.201 -2.678 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.948 -4.633 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.341 -3.970 0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.097 -5.909 1.350 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.669 -4.854 2.627 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.011 -5.899 1.577 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.996 -7.252 2.818 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.766 -8.730 3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.993 -7.800 2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.019 -9.040 3.129 1.00 0.00 H new ATOM 744 N THR A 51 -10.210 -2.376 4.135 1.00 0.00 N ATOM 745 CA THR A 51 -10.468 -1.420 5.205 1.00 0.00 C ATOM 746 C THR A 51 -9.234 -0.571 5.493 1.00 0.00 C ATOM 747 O THR A 51 -8.104 -1.027 5.326 1.00 0.00 O ATOM 748 CB THR A 51 -10.902 -2.130 6.501 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.140 -1.166 7.532 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.839 -3.118 6.959 1.00 0.00 C ATOM 0 H THR A 51 -9.718 -3.219 4.432 1.00 0.00 H new ATOM 0 HA THR A 51 -11.278 -0.776 4.864 1.00 0.00 H new ATOM 0 HB THR A 51 -11.822 -2.678 6.298 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.417 -1.626 8.352 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.168 -3.607 7.876 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.681 -3.868 6.184 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.905 -2.587 7.146 1.00 0.00 H new ATOM 758 N GLN A 52 -9.460 0.665 5.926 1.00 0.00 N ATOM 759 CA GLN A 52 -8.366 1.577 6.237 1.00 0.00 C ATOM 760 C GLN A 52 -7.179 0.822 6.826 1.00 0.00 C ATOM 761 O GLN A 52 -6.107 0.764 6.223 1.00 0.00 O ATOM 762 CB GLN A 52 -8.835 2.655 7.216 1.00 0.00 C ATOM 763 CG GLN A 52 -8.026 3.940 7.139 1.00 0.00 C ATOM 764 CD GLN A 52 -8.386 4.923 8.235 1.00 0.00 C ATOM 765 OE1 GLN A 52 -7.633 5.108 9.191 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.544 5.560 8.102 1.00 0.00 N ATOM 0 H GLN A 52 -10.390 1.058 6.069 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.048 2.052 5.309 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.883 2.883 7.019 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.780 2.261 8.231 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.965 3.701 7.205 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.187 4.409 6.168 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.137 5.376 7.293 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.840 6.233 8.809 1.00 0.00 H new ATOM 775 N ASP A 53 -7.377 0.244 8.005 1.00 0.00 N ATOM 776 CA ASP A 53 -6.323 -0.509 8.675 1.00 0.00 C ATOM 777 C ASP A 53 -5.576 -1.397 7.685 1.00 0.00 C ATOM 778 O ASP A 53 -4.404 -1.166 7.392 1.00 0.00 O ATOM 779 CB ASP A 53 -6.912 -1.361 9.801 1.00 0.00 C ATOM 780 CG ASP A 53 -6.110 -2.623 10.051 1.00 0.00 C ATOM 781 OD1 ASP A 53 -5.062 -2.536 10.727 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.530 -3.697 9.574 1.00 0.00 O ATOM 0 H ASP A 53 -8.258 0.282 8.517 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.616 0.203 9.101 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.951 -0.771 10.717 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.938 -1.630 9.551 1.00 0.00 H new ATOM 787 N GLU A 54 -6.264 -2.414 7.175 1.00 0.00 N ATOM 788 CA GLU A 54 -5.664 -3.338 6.219 1.00 0.00 C ATOM 789 C GLU A 54 -4.720 -2.603 5.272 1.00 0.00 C ATOM 790 O GLU A 54 -3.561 -2.989 5.110 1.00 0.00 O ATOM 791 CB GLU A 54 -6.752 -4.055 5.418 1.00 0.00 C ATOM 792 CG GLU A 54 -7.417 -5.192 6.176 1.00 0.00 C ATOM 793 CD GLU A 54 -6.623 -6.482 6.105 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.628 -6.607 6.849 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.997 -7.367 5.307 1.00 0.00 O ATOM 0 H GLU A 54 -7.236 -2.619 7.407 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.088 -4.076 6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.512 -3.331 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.316 -4.448 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.542 -4.904 7.220 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.414 -5.361 5.770 1.00 0.00 H new ATOM 802 N CYS A 55 -5.223 -1.544 4.648 1.00 0.00 N ATOM 803 CA CYS A 55 -4.426 -0.756 3.715 1.00 0.00 C ATOM 804 C CYS A 55 -3.117 -0.311 4.359 1.00 0.00 C ATOM 805 O CYS A 55 -2.053 -0.392 3.744 1.00 0.00 O ATOM 806 CB CYS A 55 -5.216 0.465 3.242 1.00 0.00 C ATOM 807 SG CYS A 55 -6.664 0.063 2.236 1.00 0.00 S ATOM 0 H CYS A 55 -6.179 -1.211 4.771 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.192 -1.384 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.539 1.035 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.554 1.111 2.665 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.716 -0.006 2.997 1.00 0.00 H new ATOM 813 N ILE A 56 -3.204 0.159 5.599 1.00 0.00 N ATOM 814 CA ILE A 56 -2.026 0.616 6.326 1.00 0.00 C ATOM 815 C ILE A 56 -1.041 -0.526 6.551 1.00 0.00 C ATOM 816 O ILE A 56 0.169 -0.358 6.389 1.00 0.00 O ATOM 817 CB ILE A 56 -2.407 1.227 7.687 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.259 2.482 7.487 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.156 1.553 8.490 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.069 2.863 8.706 1.00 0.00 C ATOM 0 H ILE A 56 -4.077 0.233 6.121 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.554 1.383 5.712 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.994 0.497 8.245 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.608 3.314 7.219 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.935 2.322 6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.442 1.984 9.449 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.584 0.641 8.658 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.546 2.268 7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.648 3.761 8.492 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.745 2.048 8.963 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.398 3.055 9.543 1.00 0.00 H new ATOM 832 N LEU A 57 -1.566 -1.687 6.925 1.00 0.00 N ATOM 833 CA LEU A 57 -0.733 -2.860 7.171 1.00 0.00 C ATOM 834 C LEU A 57 -0.034 -3.309 5.892 1.00 0.00 C ATOM 835 O LEU A 57 1.195 -3.368 5.832 1.00 0.00 O ATOM 836 CB LEU A 57 -1.581 -4.003 7.731 1.00 0.00 C ATOM 837 CG LEU A 57 -2.493 -3.650 8.906 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.395 -4.823 9.254 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.668 -3.233 10.115 1.00 0.00 C ATOM 0 H LEU A 57 -2.564 -1.842 7.065 1.00 0.00 H new ATOM 0 HA LEU A 57 0.028 -2.588 7.903 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.198 -4.399 6.925 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.912 -4.805 8.044 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.122 -2.810 8.612 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.037 -4.552 10.093 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.012 -5.076 8.392 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.784 -5.683 9.528 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.334 -2.985 10.942 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.013 -4.053 10.409 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.065 -2.361 9.861 1.00 0.00 H new ATOM 851 N HIS A 58 -0.824 -3.623 4.870 1.00 0.00 N ATOM 852 CA HIS A 58 -0.280 -4.064 3.591 1.00 0.00 C ATOM 853 C HIS A 58 0.945 -3.239 3.207 1.00 0.00 C ATOM 854 O HIS A 58 1.945 -3.777 2.733 1.00 0.00 O ATOM 855 CB HIS A 58 -1.343 -3.959 2.497 1.00 0.00 C ATOM 856 CG HIS A 58 -0.975 -4.674 1.234 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.851 -4.222 -0.036 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.687 -6.022 1.188 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.493 -5.293 -0.817 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -0.400 -6.367 -0.054 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.843 -3.580 4.903 1.00 0.00 H new ATOM 0 HA HIS A 58 0.023 -5.106 3.694 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.282 -4.365 2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.518 -2.907 2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.695 -6.691 2.036 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.316 -5.262 -1.882 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -0.149 -7.304 -0.370 1.00 0.00 H new ATOM 869 N PHE A 59 0.858 -1.929 3.415 1.00 0.00 N ATOM 870 CA PHE A 59 1.958 -1.029 3.089 1.00 0.00 C ATOM 871 C PHE A 59 3.204 -1.379 3.897 1.00 0.00 C ATOM 872 O PHE A 59 4.253 -1.697 3.335 1.00 0.00 O ATOM 873 CB PHE A 59 1.554 0.422 3.357 1.00 0.00 C ATOM 874 CG PHE A 59 2.715 1.375 3.374 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.454 1.565 4.530 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.068 2.079 2.234 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.523 2.442 4.549 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.136 2.956 2.247 1.00 0.00 C ATOM 879 CZ PHE A 59 4.865 3.137 3.405 1.00 0.00 C ATOM 0 H PHE A 59 0.037 -1.467 3.808 1.00 0.00 H new ATOM 0 HA PHE A 59 2.188 -1.145 2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.845 0.740 2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.036 0.476 4.315 1.00 0.00 H new ATOM 0 HD1 PHE A 59 3.192 1.022 5.426 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.502 1.941 1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 59 5.090 2.584 5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.400 3.499 1.352 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.701 3.821 3.417 1.00 0.00 H new ATOM 889 N LEU A 60 3.082 -1.317 5.218 1.00 0.00 N ATOM 890 CA LEU A 60 4.198 -1.626 6.105 1.00 0.00 C ATOM 891 C LEU A 60 4.951 -2.862 5.623 1.00 0.00 C ATOM 892 O LEU A 60 6.175 -2.937 5.731 1.00 0.00 O ATOM 893 CB LEU A 60 3.695 -1.847 7.533 1.00 0.00 C ATOM 894 CG LEU A 60 2.994 -0.656 8.189 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.295 -1.087 9.469 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.990 0.459 8.473 1.00 0.00 C ATOM 0 H LEU A 60 2.221 -1.056 5.699 1.00 0.00 H new ATOM 0 HA LEU A 60 4.883 -0.778 6.094 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.005 -2.691 7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.543 -2.132 8.156 1.00 0.00 H new ATOM 0 HG LEU A 60 2.241 -0.276 7.498 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.802 -0.227 9.922 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.553 -1.851 9.239 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.029 -1.493 10.165 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.474 1.298 8.940 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.766 0.091 9.145 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.445 0.787 7.538 1.00 0.00 H new