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 44 SER OG : rot 100:sc= -0.285 USER MOD Set 1.2: A 52 GLN : amide:sc= -1.46! C(o=-1.7!,f=-3.6!) USER MOD Set 2.1: A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 26 THR OG1 : rot -55:sc= 0.531 USER MOD Set 3.2: A 58 HIS : no HE2:sc= -3.66! X(o=-3.1!,f=-3.4) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00407 K(o=-0.0041,f=-1.8) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -3.97! C(o=-4!,f=-3.9!) USER MOD Single : A 42 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0108) USER MOD Single : A 46 HIS : no HE2:sc= -3.31! C(o=-3.3!,f=-4.2!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 55 CYS SG : rot 84:sc= -1.09 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.922 -9.544 -3.252 1.00 0.00 N ATOM 273 CA THR A 22 -3.723 -9.944 -4.639 1.00 0.00 C ATOM 274 C THR A 22 -2.858 -8.933 -5.384 1.00 0.00 C ATOM 275 O THR A 22 -2.638 -7.821 -4.906 1.00 0.00 O ATOM 276 CB THR A 22 -5.066 -10.097 -5.378 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.739 -8.835 -5.436 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.952 -11.119 -4.684 1.00 0.00 C ATOM 0 HA THR A 22 -3.215 -10.908 -4.620 1.00 0.00 H new ATOM 0 HB THR A 22 -4.861 -10.446 -6.390 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.591 -8.940 -5.909 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.895 -11.210 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.449 -12.086 -4.668 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.149 -10.795 -3.662 1.00 0.00 H new ATOM 286 N GLU A 23 -2.371 -9.328 -6.556 1.00 0.00 N ATOM 287 CA GLU A 23 -1.530 -8.455 -7.366 1.00 0.00 C ATOM 288 C GLU A 23 -2.225 -7.122 -7.630 1.00 0.00 C ATOM 289 O GLU A 23 -1.620 -6.058 -7.497 1.00 0.00 O ATOM 290 CB GLU A 23 -1.182 -9.132 -8.693 1.00 0.00 C ATOM 291 CG GLU A 23 -0.163 -8.366 -9.519 1.00 0.00 C ATOM 292 CD GLU A 23 -0.215 -8.725 -10.991 1.00 0.00 C ATOM 293 OE1 GLU A 23 -1.078 -8.175 -11.706 1.00 0.00 O ATOM 294 OE2 GLU A 23 0.607 -9.557 -11.428 1.00 0.00 O ATOM 0 H GLU A 23 -2.544 -10.246 -6.965 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.611 -8.263 -6.812 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.796 -10.131 -8.491 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.093 -9.255 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.338 -7.296 -9.404 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.837 -8.569 -9.135 1.00 0.00 H new ATOM 301 N GLN A 24 -3.498 -7.189 -8.006 1.00 0.00 N ATOM 302 CA GLN A 24 -4.274 -5.988 -8.290 1.00 0.00 C ATOM 303 C GLN A 24 -4.315 -5.066 -7.076 1.00 0.00 C ATOM 304 O GLN A 24 -3.823 -3.939 -7.124 1.00 0.00 O ATOM 305 CB GLN A 24 -5.697 -6.362 -8.708 1.00 0.00 C ATOM 306 CG GLN A 24 -6.374 -5.310 -9.571 1.00 0.00 C ATOM 307 CD GLN A 24 -5.986 -5.416 -11.033 1.00 0.00 C ATOM 308 OE1 GLN A 24 -4.897 -5.887 -11.365 1.00 0.00 O ATOM 309 NE2 GLN A 24 -6.875 -4.977 -11.916 1.00 0.00 N ATOM 0 H GLN A 24 -4.013 -8.062 -8.121 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.789 -5.458 -9.110 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.670 -7.305 -9.254 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.298 -6.528 -7.814 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.455 -5.410 -9.478 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.113 -4.319 -9.201 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.765 -4.594 -11.597 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.668 -5.022 -12.914 1.00 0.00 H new ATOM 318 N GLU A 25 -4.904 -5.553 -5.988 1.00 0.00 N ATOM 319 CA GLU A 25 -5.009 -4.771 -4.762 1.00 0.00 C ATOM 320 C GLU A 25 -3.697 -4.050 -4.462 1.00 0.00 C ATOM 321 O GLU A 25 -3.688 -2.861 -4.140 1.00 0.00 O ATOM 322 CB GLU A 25 -5.387 -5.673 -3.585 1.00 0.00 C ATOM 323 CG GLU A 25 -6.878 -5.950 -3.485 1.00 0.00 C ATOM 324 CD GLU A 25 -7.193 -7.136 -2.594 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.439 -7.368 -1.626 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.194 -7.831 -2.866 1.00 0.00 O ATOM 0 H GLU A 25 -5.315 -6.485 -5.931 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.790 -4.025 -4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.855 -6.620 -3.679 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.049 -5.208 -2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.383 -5.065 -3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.277 -6.134 -4.482 1.00 0.00 H new ATOM 333 N THR A 26 -2.590 -4.778 -4.571 1.00 0.00 N ATOM 334 CA THR A 26 -1.273 -4.210 -4.311 1.00 0.00 C ATOM 335 C THR A 26 -1.032 -2.969 -5.162 1.00 0.00 C ATOM 336 O THR A 26 -0.590 -1.935 -4.659 1.00 0.00 O ATOM 337 CB THR A 26 -0.156 -5.234 -4.587 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.379 -6.422 -3.820 1.00 0.00 O ATOM 339 CG2 THR A 26 1.207 -4.652 -4.244 1.00 0.00 C ATOM 0 H THR A 26 -2.579 -5.762 -4.838 1.00 0.00 H new ATOM 0 HA THR A 26 -1.250 -3.934 -3.257 1.00 0.00 H new ATOM 0 HB THR A 26 -0.173 -5.480 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.467 -6.188 -2.872 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.980 -5.393 -4.447 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.387 -3.764 -4.851 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.232 -4.381 -3.188 1.00 0.00 H new ATOM 347 N LEU A 27 -1.324 -3.077 -6.453 1.00 0.00 N ATOM 348 CA LEU A 27 -1.140 -1.962 -7.376 1.00 0.00 C ATOM 349 C LEU A 27 -2.047 -0.793 -7.005 1.00 0.00 C ATOM 350 O LEU A 27 -1.590 0.343 -6.871 1.00 0.00 O ATOM 351 CB LEU A 27 -1.425 -2.409 -8.810 1.00 0.00 C ATOM 352 CG LEU A 27 -0.288 -3.143 -9.523 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.815 -3.889 -10.739 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.807 -2.168 -9.927 1.00 0.00 C ATOM 0 H LEU A 27 -1.689 -3.926 -6.885 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.104 -1.631 -7.305 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.300 -3.059 -8.800 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.688 -1.530 -9.398 1.00 0.00 H new ATOM 0 HG LEU A 27 0.139 -3.870 -8.832 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.008 -4.405 -11.234 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.563 -4.617 -10.424 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.268 -3.180 -11.432 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.607 -2.709 -10.433 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.395 -1.416 -10.600 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.205 -1.679 -9.038 1.00 0.00 H new ATOM 366 N LEU A 28 -3.333 -1.079 -6.839 1.00 0.00 N ATOM 367 CA LEU A 28 -4.305 -0.051 -6.482 1.00 0.00 C ATOM 368 C LEU A 28 -3.858 0.713 -5.240 1.00 0.00 C ATOM 369 O LEU A 28 -3.770 1.942 -5.253 1.00 0.00 O ATOM 370 CB LEU A 28 -5.678 -0.682 -6.239 1.00 0.00 C ATOM 371 CG LEU A 28 -6.520 -0.957 -7.485 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.724 -1.818 -7.135 1.00 0.00 C ATOM 373 CD2 LEU A 28 -6.964 0.349 -8.127 1.00 0.00 C ATOM 0 H LEU A 28 -3.727 -2.014 -6.946 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.376 0.651 -7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.534 -1.623 -5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.245 -0.026 -5.579 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.906 -1.501 -8.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.312 -2.004 -8.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.384 -2.767 -6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.340 -1.301 -6.399 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.562 0.134 -9.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.561 0.920 -7.416 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.087 0.930 -8.414 1.00 0.00 H new ATOM 385 N LEU A 29 -3.574 -0.021 -4.170 1.00 0.00 N ATOM 386 CA LEU A 29 -3.132 0.588 -2.920 1.00 0.00 C ATOM 387 C LEU A 29 -2.106 1.686 -3.182 1.00 0.00 C ATOM 388 O LEU A 29 -2.300 2.838 -2.791 1.00 0.00 O ATOM 389 CB LEU A 29 -2.535 -0.474 -1.996 1.00 0.00 C ATOM 390 CG LEU A 29 -1.959 0.034 -0.673 1.00 0.00 C ATOM 391 CD1 LEU A 29 -3.049 0.126 0.383 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.831 -0.872 -0.200 1.00 0.00 C ATOM 0 H LEU A 29 -3.642 -1.038 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.000 1.036 -2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.308 -1.210 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.745 -0.995 -2.537 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.553 1.033 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.621 0.489 1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.824 0.815 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.485 -0.860 0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.433 -0.496 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.213 -1.883 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.039 -0.887 -0.948 1.00 0.00 H new ATOM 404 N LEU A 30 -1.015 1.323 -3.847 1.00 0.00 N ATOM 405 CA LEU A 30 0.042 2.277 -4.164 1.00 0.00 C ATOM 406 C LEU A 30 -0.534 3.528 -4.820 1.00 0.00 C ATOM 407 O LEU A 30 -0.204 4.649 -4.435 1.00 0.00 O ATOM 408 CB LEU A 30 1.078 1.633 -5.087 1.00 0.00 C ATOM 409 CG LEU A 30 1.982 0.578 -4.448 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.756 -0.178 -5.516 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.934 1.223 -3.452 1.00 0.00 C ATOM 0 H LEU A 30 -0.839 0.374 -4.177 1.00 0.00 H new ATOM 0 HA LEU A 30 0.527 2.568 -3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.553 1.174 -5.925 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.708 2.421 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 30 1.355 -0.133 -3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.394 -0.925 -5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.057 -0.673 -6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.373 0.521 -6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.569 0.457 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.555 1.957 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.360 1.718 -2.669 1.00 0.00 H new ATOM 423 N GLU A 31 -1.396 3.327 -5.812 1.00 0.00 N ATOM 424 CA GLU A 31 -2.018 4.439 -6.520 1.00 0.00 C ATOM 425 C GLU A 31 -2.528 5.491 -5.540 1.00 0.00 C ATOM 426 O GLU A 31 -2.072 6.634 -5.547 1.00 0.00 O ATOM 427 CB GLU A 31 -3.170 3.937 -7.392 1.00 0.00 C ATOM 428 CG GLU A 31 -3.517 4.870 -8.540 1.00 0.00 C ATOM 429 CD GLU A 31 -2.493 4.826 -9.658 1.00 0.00 C ATOM 430 OE1 GLU A 31 -2.186 3.714 -10.136 1.00 0.00 O ATOM 431 OE2 GLU A 31 -1.999 5.902 -10.053 1.00 0.00 O ATOM 0 H GLU A 31 -1.679 2.405 -6.143 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.263 4.898 -7.158 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.909 2.959 -7.796 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.053 3.799 -6.768 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.496 4.602 -8.938 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.595 5.890 -8.163 1.00 0.00 H new ATOM 438 N ALA A 32 -3.478 5.096 -4.698 1.00 0.00 N ATOM 439 CA ALA A 32 -4.049 6.003 -3.711 1.00 0.00 C ATOM 440 C ALA A 32 -2.985 6.497 -2.738 1.00 0.00 C ATOM 441 O ALA A 32 -2.976 7.666 -2.351 1.00 0.00 O ATOM 442 CB ALA A 32 -5.180 5.319 -2.957 1.00 0.00 C ATOM 0 H ALA A 32 -3.868 4.154 -4.680 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.450 6.868 -4.239 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.597 6.008 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.959 5.022 -3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.795 4.435 -2.447 1.00 0.00 H new ATOM 448 N LEU A 33 -2.088 5.599 -2.344 1.00 0.00 N ATOM 449 CA LEU A 33 -1.018 5.943 -1.414 1.00 0.00 C ATOM 450 C LEU A 33 -0.252 7.171 -1.896 1.00 0.00 C ATOM 451 O LEU A 33 0.477 7.799 -1.129 1.00 0.00 O ATOM 452 CB LEU A 33 -0.061 4.762 -1.247 1.00 0.00 C ATOM 453 CG LEU A 33 -0.399 3.776 -0.129 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.501 2.553 -0.206 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.276 4.447 1.230 1.00 0.00 C ATOM 0 H LEU A 33 -2.081 4.627 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.469 6.175 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.025 4.214 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.940 5.154 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.431 3.450 -0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.246 1.862 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.362 2.059 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.542 2.860 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.520 3.730 2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.745 4.803 1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.964 5.291 1.283 1.00 0.00 H new ATOM 467 N GLU A 34 -0.423 7.506 -3.171 1.00 0.00 N ATOM 468 CA GLU A 34 0.252 8.660 -3.754 1.00 0.00 C ATOM 469 C GLU A 34 -0.582 9.925 -3.577 1.00 0.00 C ATOM 470 O GLU A 34 -0.044 11.011 -3.363 1.00 0.00 O ATOM 471 CB GLU A 34 0.527 8.420 -5.240 1.00 0.00 C ATOM 472 CG GLU A 34 1.469 7.257 -5.505 1.00 0.00 C ATOM 473 CD GLU A 34 2.689 7.278 -4.605 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.262 8.369 -4.407 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.070 6.202 -4.098 1.00 0.00 O ATOM 0 H GLU A 34 -1.022 6.995 -3.819 1.00 0.00 H new ATOM 0 HA GLU A 34 1.200 8.796 -3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.418 8.235 -5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.951 9.326 -5.673 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.932 6.319 -5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.790 7.284 -6.546 1.00 0.00 H new ATOM 482 N MET A 35 -1.900 9.776 -3.669 1.00 0.00 N ATOM 483 CA MET A 35 -2.809 10.907 -3.519 1.00 0.00 C ATOM 484 C MET A 35 -3.312 11.013 -2.083 1.00 0.00 C ATOM 485 O MET A 35 -3.145 12.044 -1.432 1.00 0.00 O ATOM 486 CB MET A 35 -3.992 10.767 -4.478 1.00 0.00 C ATOM 487 CG MET A 35 -3.590 10.759 -5.944 1.00 0.00 C ATOM 488 SD MET A 35 -5.008 10.847 -7.054 1.00 0.00 S ATOM 489 CE MET A 35 -5.568 9.146 -7.024 1.00 0.00 C ATOM 0 H MET A 35 -2.362 8.884 -3.847 1.00 0.00 H new ATOM 0 HA MET A 35 -2.261 11.818 -3.761 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.525 9.844 -4.251 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.688 11.588 -4.305 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.928 11.602 -6.140 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.023 9.853 -6.156 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.443 9.040 -7.665 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.772 8.494 -7.385 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.830 8.867 -6.003 1.00 0.00 H new ATOM 499 N TYR A 36 -3.928 9.941 -1.597 1.00 0.00 N ATOM 500 CA TYR A 36 -4.458 9.915 -0.239 1.00 0.00 C ATOM 501 C TYR A 36 -3.462 9.273 0.723 1.00 0.00 C ATOM 502 O TYR A 36 -3.849 8.621 1.692 1.00 0.00 O ATOM 503 CB TYR A 36 -5.784 9.154 -0.201 1.00 0.00 C ATOM 504 CG TYR A 36 -6.575 9.251 -1.486 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.719 10.466 -2.146 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.179 8.130 -2.040 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.441 10.560 -3.320 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.902 8.214 -3.214 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.030 9.431 -3.850 1.00 0.00 C ATOM 510 OH TYR A 36 -8.750 9.519 -5.019 1.00 0.00 O ATOM 0 H TYR A 36 -4.073 9.079 -2.123 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.628 10.944 0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.585 8.104 0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.391 9.538 0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.258 11.352 -1.734 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.082 7.176 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.544 11.512 -3.820 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.364 7.332 -3.631 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.098 8.634 -5.256 1.00 0.00 H new ATOM 520 N LYS A 37 -2.177 9.462 0.446 1.00 0.00 N ATOM 521 CA LYS A 37 -1.123 8.904 1.285 1.00 0.00 C ATOM 522 C LYS A 37 -1.527 8.931 2.756 1.00 0.00 C ATOM 523 O LYS A 37 -1.480 7.909 3.441 1.00 0.00 O ATOM 524 CB LYS A 37 0.180 9.683 1.089 1.00 0.00 C ATOM 525 CG LYS A 37 1.346 9.129 1.889 1.00 0.00 C ATOM 526 CD LYS A 37 2.638 9.863 1.571 1.00 0.00 C ATOM 527 CE LYS A 37 3.845 9.143 2.154 1.00 0.00 C ATOM 528 NZ LYS A 37 5.115 9.865 1.864 1.00 0.00 N ATOM 0 H LYS A 37 -1.840 9.998 -0.354 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.967 7.867 0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.441 9.677 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.018 10.723 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.131 9.214 2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.466 8.068 1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.752 9.950 0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.590 10.876 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.722 9.043 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.899 8.134 1.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.914 9.343 2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.245 9.938 0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.074 10.819 2.277 1.00 0.00 H new ATOM 542 N ASP A 38 -1.926 10.104 3.234 1.00 0.00 N ATOM 543 CA ASP A 38 -2.341 10.263 4.623 1.00 0.00 C ATOM 544 C ASP A 38 -3.837 10.007 4.776 1.00 0.00 C ATOM 545 O ASP A 38 -4.270 9.338 5.714 1.00 0.00 O ATOM 546 CB ASP A 38 -1.997 11.667 5.123 1.00 0.00 C ATOM 547 CG ASP A 38 -2.246 12.732 4.073 1.00 0.00 C ATOM 548 OD1 ASP A 38 -1.450 12.816 3.114 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.235 13.482 4.211 1.00 0.00 O ATOM 0 H ASP A 38 -1.971 10.959 2.680 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.802 9.530 5.224 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.590 11.889 6.010 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.950 11.696 5.425 1.00 0.00 H new ATOM 554 N ASP A 39 -4.621 10.544 3.848 1.00 0.00 N ATOM 555 CA ASP A 39 -6.069 10.374 3.879 1.00 0.00 C ATOM 556 C ASP A 39 -6.450 8.914 3.651 1.00 0.00 C ATOM 557 O ASP A 39 -6.952 8.552 2.587 1.00 0.00 O ATOM 558 CB ASP A 39 -6.731 11.257 2.820 1.00 0.00 C ATOM 559 CG ASP A 39 -7.085 12.632 3.352 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.492 12.726 4.529 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.955 13.614 2.592 1.00 0.00 O ATOM 0 H ASP A 39 -4.278 11.101 3.065 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.424 10.674 4.865 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.060 11.362 1.968 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.634 10.768 2.456 1.00 0.00 H new ATOM 566 N TRP A 40 -6.207 8.081 4.657 1.00 0.00 N ATOM 567 CA TRP A 40 -6.523 6.660 4.566 1.00 0.00 C ATOM 568 C TRP A 40 -8.005 6.450 4.276 1.00 0.00 C ATOM 569 O TRP A 40 -8.399 5.424 3.724 1.00 0.00 O ATOM 570 CB TRP A 40 -6.138 5.947 5.863 1.00 0.00 C ATOM 571 CG TRP A 40 -4.667 5.988 6.149 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.033 6.768 7.073 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.647 5.216 5.505 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.680 6.529 7.042 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.418 5.580 6.089 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.652 4.253 4.493 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.209 5.014 5.694 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.452 3.692 4.101 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.244 4.073 4.701 1.00 0.00 C ATOM 0 H TRP A 40 -5.792 8.365 5.545 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.947 6.237 3.743 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.675 6.404 6.694 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.461 4.908 5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.523 7.470 7.732 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.984 6.984 7.633 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.578 3.952 4.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.277 5.307 6.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.445 2.947 3.319 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.323 3.615 4.373 1.00 0.00 H new ATOM 590 N ASN A 41 -8.822 7.429 4.652 1.00 0.00 N ATOM 591 CA ASN A 41 -10.261 7.350 4.433 1.00 0.00 C ATOM 592 C ASN A 41 -10.571 6.947 2.994 1.00 0.00 C ATOM 593 O ASN A 41 -11.296 5.982 2.750 1.00 0.00 O ATOM 594 CB ASN A 41 -10.921 8.693 4.751 1.00 0.00 C ATOM 595 CG ASN A 41 -10.781 9.690 3.617 1.00 0.00 C ATOM 596 OD1 ASN A 41 -11.708 9.889 2.832 1.00 0.00 O ATOM 597 ND2 ASN A 41 -9.616 10.322 3.526 1.00 0.00 N ATOM 0 H ASN A 41 -8.512 8.286 5.110 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.663 6.588 5.100 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -11.978 8.534 4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.474 9.109 5.654 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.462 11.004 2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.875 10.125 4.199 1.00 0.00 H new ATOM 604 N LYS A 42 -10.016 7.693 2.044 1.00 0.00 N ATOM 605 CA LYS A 42 -10.230 7.414 0.629 1.00 0.00 C ATOM 606 C LYS A 42 -9.378 6.235 0.172 1.00 0.00 C ATOM 607 O LYS A 42 -9.700 5.566 -0.810 1.00 0.00 O ATOM 608 CB LYS A 42 -9.902 8.650 -0.211 1.00 0.00 C ATOM 609 CG LYS A 42 -11.099 9.553 -0.456 1.00 0.00 C ATOM 610 CD LYS A 42 -10.971 10.302 -1.772 1.00 0.00 C ATOM 611 CE LYS A 42 -10.174 11.587 -1.607 1.00 0.00 C ATOM 612 NZ LYS A 42 -10.986 12.666 -0.979 1.00 0.00 N ATOM 0 H LYS A 42 -9.414 8.496 2.229 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.280 7.156 0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.122 9.223 0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.496 8.330 -1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.011 8.956 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.191 10.267 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.485 9.663 -2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.964 10.535 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.293 11.392 -0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.817 11.921 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.449 13.557 -0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.872 12.788 -1.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.205 12.408 0.004 1.00 0.00 H new ATOM 626 N VAL A 43 -8.288 5.984 0.892 1.00 0.00 N ATOM 627 CA VAL A 43 -7.391 4.883 0.561 1.00 0.00 C ATOM 628 C VAL A 43 -8.136 3.554 0.539 1.00 0.00 C ATOM 629 O VAL A 43 -7.955 2.744 -0.371 1.00 0.00 O ATOM 630 CB VAL A 43 -6.225 4.789 1.564 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.463 3.487 1.376 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.298 5.986 1.416 1.00 0.00 C ATOM 0 H VAL A 43 -8.006 6.528 1.707 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.991 5.088 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.635 4.799 2.574 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.643 3.438 2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.136 2.645 1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.062 3.443 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.480 5.904 2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.894 6.010 0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.855 6.903 1.606 1.00 0.00 H new ATOM 642 N SER A 44 -8.975 3.335 1.546 1.00 0.00 N ATOM 643 CA SER A 44 -9.747 2.101 1.645 1.00 0.00 C ATOM 644 C SER A 44 -10.865 2.076 0.607 1.00 0.00 C ATOM 645 O SER A 44 -11.314 1.009 0.189 1.00 0.00 O ATOM 646 CB SER A 44 -10.335 1.953 3.049 1.00 0.00 C ATOM 647 OG SER A 44 -11.072 3.106 3.417 1.00 0.00 O ATOM 0 H SER A 44 -9.138 3.996 2.306 1.00 0.00 H new ATOM 0 HA SER A 44 -9.076 1.265 1.451 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.982 1.077 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.532 1.786 3.767 1.00 0.00 H new ATOM 0 HG SER A 44 -12.029 2.938 3.288 1.00 0.00 H new ATOM 653 N GLU A 45 -11.309 3.259 0.196 1.00 0.00 N ATOM 654 CA GLU A 45 -12.376 3.373 -0.792 1.00 0.00 C ATOM 655 C GLU A 45 -11.824 3.232 -2.207 1.00 0.00 C ATOM 656 O GLU A 45 -12.514 2.758 -3.111 1.00 0.00 O ATOM 657 CB GLU A 45 -13.096 4.715 -0.645 1.00 0.00 C ATOM 658 CG GLU A 45 -13.578 5.295 -1.965 1.00 0.00 C ATOM 659 CD GLU A 45 -14.830 6.136 -1.810 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.672 5.793 -0.954 1.00 0.00 O ATOM 661 OE2 GLU A 45 -14.968 7.135 -2.545 1.00 0.00 O ATOM 0 H GLU A 45 -10.947 4.152 0.531 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.087 2.566 -0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.950 4.589 0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.424 5.428 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.786 5.905 -2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.775 4.482 -2.664 1.00 0.00 H new ATOM 668 N HIS A 46 -10.574 3.647 -2.393 1.00 0.00 N ATOM 669 CA HIS A 46 -9.928 3.566 -3.699 1.00 0.00 C ATOM 670 C HIS A 46 -9.700 2.113 -4.103 1.00 0.00 C ATOM 671 O HIS A 46 -9.980 1.722 -5.236 1.00 0.00 O ATOM 672 CB HIS A 46 -8.597 4.318 -3.679 1.00 0.00 C ATOM 673 CG HIS A 46 -7.823 4.199 -4.956 1.00 0.00 C ATOM 674 ND1 HIS A 46 -8.058 4.998 -6.055 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.813 3.369 -5.304 1.00 0.00 C ATOM 676 CE1 HIS A 46 -7.226 4.663 -7.025 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.459 3.677 -6.595 1.00 0.00 N ATOM 0 H HIS A 46 -9.989 4.042 -1.657 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.587 4.029 -4.433 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.787 5.372 -3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.988 3.940 -2.858 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.764 5.733 -6.110 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.368 2.606 -4.682 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.181 5.118 -8.003 1.00 0.00 H new ATOM 686 N VAL A 47 -9.187 1.318 -3.170 1.00 0.00 N ATOM 687 CA VAL A 47 -8.921 -0.092 -3.429 1.00 0.00 C ATOM 688 C VAL A 47 -10.182 -0.814 -3.891 1.00 0.00 C ATOM 689 O VAL A 47 -10.246 -1.320 -5.010 1.00 0.00 O ATOM 690 CB VAL A 47 -8.368 -0.798 -2.177 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.100 -2.267 -2.466 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.106 -0.104 -1.687 1.00 0.00 C ATOM 0 H VAL A 47 -8.947 1.626 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.172 -0.132 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.118 -0.739 -1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.710 -2.749 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.028 -2.754 -2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.370 -2.352 -3.271 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.729 -0.616 -0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.349 -0.130 -2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.334 0.932 -1.437 1.00 0.00 H new ATOM 702 N GLY A 48 -11.186 -0.857 -3.020 1.00 0.00 N ATOM 703 CA GLY A 48 -12.433 -1.518 -3.357 1.00 0.00 C ATOM 704 C GLY A 48 -12.922 -2.432 -2.250 1.00 0.00 C ATOM 705 O GLY A 48 -13.984 -2.204 -1.672 1.00 0.00 O ATOM 0 H GLY A 48 -11.158 -0.446 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.194 -0.766 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.298 -2.098 -4.270 1.00 0.00 H new ATOM 709 N SER A 49 -12.146 -3.470 -1.956 1.00 0.00 N ATOM 710 CA SER A 49 -12.508 -4.425 -0.916 1.00 0.00 C ATOM 711 C SER A 49 -11.446 -4.466 0.178 1.00 0.00 C ATOM 712 O SER A 49 -11.089 -5.535 0.673 1.00 0.00 O ATOM 713 CB SER A 49 -12.692 -5.821 -1.516 1.00 0.00 C ATOM 714 OG SER A 49 -13.528 -6.621 -0.698 1.00 0.00 O ATOM 0 H SER A 49 -11.262 -3.671 -2.424 1.00 0.00 H new ATOM 0 HA SER A 49 -13.450 -4.101 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.125 -5.738 -2.513 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.721 -6.302 -1.630 1.00 0.00 H new ATOM 0 HG SER A 49 -13.631 -7.507 -1.104 1.00 0.00 H new ATOM 720 N ARG A 50 -10.944 -3.293 0.551 1.00 0.00 N ATOM 721 CA ARG A 50 -9.922 -3.194 1.586 1.00 0.00 C ATOM 722 C ARG A 50 -10.216 -2.032 2.531 1.00 0.00 C ATOM 723 O ARG A 50 -10.459 -0.907 2.093 1.00 0.00 O ATOM 724 CB ARG A 50 -8.541 -3.013 0.953 1.00 0.00 C ATOM 725 CG ARG A 50 -8.099 -4.196 0.108 1.00 0.00 C ATOM 726 CD ARG A 50 -7.741 -5.395 0.973 1.00 0.00 C ATOM 727 NE ARG A 50 -7.985 -6.659 0.285 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.868 -7.848 0.867 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.512 -7.933 2.141 1.00 0.00 N ATOM 730 NH2 ARG A 50 -8.108 -8.954 0.174 1.00 0.00 N ATOM 0 H ARG A 50 -11.228 -2.398 0.152 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.932 -4.120 2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.550 -2.117 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.808 -2.847 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.897 -4.469 -0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.238 -3.911 -0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.691 -5.335 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.324 -5.365 1.893 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.260 -6.628 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.327 -7.085 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.423 -8.847 2.586 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.383 -8.892 -0.806 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.018 -9.866 0.622 1.00 0.00 H new ATOM 744 N THR A 51 -10.194 -2.313 3.830 1.00 0.00 N ATOM 745 CA THR A 51 -10.459 -1.293 4.837 1.00 0.00 C ATOM 746 C THR A 51 -9.234 -0.416 5.068 1.00 0.00 C ATOM 747 O THR A 51 -8.148 -0.709 4.569 1.00 0.00 O ATOM 748 CB THR A 51 -10.886 -1.923 6.176 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.878 -2.833 6.632 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.211 -2.656 6.032 1.00 0.00 C ATOM 0 H THR A 51 -9.995 -3.239 4.209 1.00 0.00 H new ATOM 0 HA THR A 51 -11.275 -0.678 4.457 1.00 0.00 H new ATOM 0 HB THR A 51 -11.010 -1.123 6.906 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.156 -3.228 7.485 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.491 -3.092 6.991 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.982 -1.955 5.713 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.110 -3.447 5.289 1.00 0.00 H new ATOM 758 N GLN A 52 -9.416 0.659 5.829 1.00 0.00 N ATOM 759 CA GLN A 52 -8.323 1.577 6.126 1.00 0.00 C ATOM 760 C GLN A 52 -7.143 0.837 6.747 1.00 0.00 C ATOM 761 O GLN A 52 -6.036 0.853 6.209 1.00 0.00 O ATOM 762 CB GLN A 52 -8.801 2.683 7.069 1.00 0.00 C ATOM 763 CG GLN A 52 -9.943 3.512 6.505 1.00 0.00 C ATOM 764 CD GLN A 52 -11.294 2.850 6.695 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.443 1.941 7.511 1.00 0.00 O ATOM 766 NE2 GLN A 52 -12.287 3.304 5.939 1.00 0.00 N ATOM 0 H GLN A 52 -10.309 0.915 6.250 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.993 2.025 5.189 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.119 2.234 8.010 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.963 3.342 7.297 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.950 4.489 6.988 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.773 3.683 5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -12.118 4.060 5.275 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.219 2.897 6.022 1.00 0.00 H new ATOM 775 N ASP A 53 -7.388 0.191 7.882 1.00 0.00 N ATOM 776 CA ASP A 53 -6.345 -0.555 8.576 1.00 0.00 C ATOM 777 C ASP A 53 -5.654 -1.532 7.630 1.00 0.00 C ATOM 778 O ASP A 53 -4.446 -1.446 7.409 1.00 0.00 O ATOM 779 CB ASP A 53 -6.937 -1.312 9.766 1.00 0.00 C ATOM 780 CG ASP A 53 -7.823 -0.434 10.628 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.279 0.387 11.395 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.062 -0.568 10.536 1.00 0.00 O ATOM 0 H ASP A 53 -8.299 0.169 8.340 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.604 0.157 8.939 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.516 -2.161 9.401 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.128 -1.716 10.375 1.00 0.00 H new ATOM 787 N GLU A 54 -6.428 -2.459 7.075 1.00 0.00 N ATOM 788 CA GLU A 54 -5.889 -3.452 6.154 1.00 0.00 C ATOM 789 C GLU A 54 -4.922 -2.808 5.164 1.00 0.00 C ATOM 790 O GLU A 54 -3.807 -3.292 4.964 1.00 0.00 O ATOM 791 CB GLU A 54 -7.022 -4.148 5.397 1.00 0.00 C ATOM 792 CG GLU A 54 -7.776 -5.168 6.234 1.00 0.00 C ATOM 793 CD GLU A 54 -6.858 -6.193 6.870 1.00 0.00 C ATOM 794 OE1 GLU A 54 -6.024 -6.775 6.145 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.973 -6.414 8.094 1.00 0.00 O ATOM 0 H GLU A 54 -7.430 -2.543 7.247 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.344 -4.193 6.739 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.724 -3.395 5.038 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.610 -4.645 4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.334 -4.651 7.015 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.506 -5.679 5.606 1.00 0.00 H new ATOM 802 N CYS A 55 -5.358 -1.715 4.546 1.00 0.00 N ATOM 803 CA CYS A 55 -4.533 -1.005 3.576 1.00 0.00 C ATOM 804 C CYS A 55 -3.209 -0.575 4.199 1.00 0.00 C ATOM 805 O CYS A 55 -2.144 -0.763 3.610 1.00 0.00 O ATOM 806 CB CYS A 55 -5.279 0.218 3.039 1.00 0.00 C ATOM 807 SG CYS A 55 -6.534 -0.170 1.797 1.00 0.00 S ATOM 0 H CYS A 55 -6.278 -1.302 4.700 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.321 -1.684 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.755 0.735 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.556 0.910 2.606 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.641 -0.508 2.389 1.00 0.00 H new ATOM 813 N ILE A 56 -3.283 0.004 5.393 1.00 0.00 N ATOM 814 CA ILE A 56 -2.090 0.461 6.095 1.00 0.00 C ATOM 815 C ILE A 56 -1.104 -0.683 6.306 1.00 0.00 C ATOM 816 O ILE A 56 0.095 -0.536 6.064 1.00 0.00 O ATOM 817 CB ILE A 56 -2.444 1.078 7.461 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.458 2.210 7.287 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.188 1.587 8.153 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.371 2.392 8.480 1.00 0.00 C ATOM 0 H ILE A 56 -4.156 0.168 5.894 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.628 1.224 5.469 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.893 0.306 8.086 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.923 3.142 7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.064 2.012 6.403 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.454 2.020 9.117 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.496 0.759 8.306 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.713 2.347 7.532 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -5.063 3.211 8.287 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.934 1.474 8.651 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.775 2.622 9.363 1.00 0.00 H new ATOM 832 N LEU A 57 -1.617 -1.823 6.756 1.00 0.00 N ATOM 833 CA LEU A 57 -0.782 -2.994 6.998 1.00 0.00 C ATOM 834 C LEU A 57 -0.033 -3.400 5.733 1.00 0.00 C ATOM 835 O LEU A 57 1.198 -3.364 5.689 1.00 0.00 O ATOM 836 CB LEU A 57 -1.637 -4.161 7.494 1.00 0.00 C ATOM 837 CG LEU A 57 -2.572 -3.858 8.666 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.472 -5.049 8.953 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.770 -3.483 9.904 1.00 0.00 C ATOM 0 H LEU A 57 -2.607 -1.961 6.961 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.051 -2.736 7.764 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.238 -4.525 6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.972 -4.974 7.786 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.201 -3.011 8.394 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.130 -4.815 9.790 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.072 -5.272 8.071 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.860 -5.915 9.204 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.451 -3.271 10.728 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.116 -4.311 10.178 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.168 -2.599 9.694 1.00 0.00 H new ATOM 851 N HIS A 58 -0.783 -3.783 4.705 1.00 0.00 N ATOM 852 CA HIS A 58 -0.189 -4.193 3.437 1.00 0.00 C ATOM 853 C HIS A 58 0.936 -3.245 3.032 1.00 0.00 C ATOM 854 O HIS A 58 1.971 -3.675 2.523 1.00 0.00 O ATOM 855 CB HIS A 58 -1.255 -4.235 2.341 1.00 0.00 C ATOM 856 CG HIS A 58 -0.740 -4.725 1.023 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.040 -5.904 0.880 1.00 0.00 N ATOM 858 CD2 HIS A 58 -0.827 -4.188 -0.217 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.282 -6.071 -0.390 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.184 -5.044 -1.077 1.00 0.00 N ATOM 0 H HIS A 58 -1.802 -3.818 4.725 1.00 0.00 H new ATOM 0 HA HIS A 58 0.230 -5.191 3.566 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.072 -4.880 2.665 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.670 -3.236 2.211 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.193 -6.547 1.637 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.312 -3.260 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.833 -6.906 -0.797 1.00 0.00 H new ATOM 869 N PHE A 59 0.726 -1.953 3.261 1.00 0.00 N ATOM 870 CA PHE A 59 1.722 -0.944 2.919 1.00 0.00 C ATOM 871 C PHE A 59 3.015 -1.170 3.697 1.00 0.00 C ATOM 872 O PHE A 59 4.085 -1.339 3.111 1.00 0.00 O ATOM 873 CB PHE A 59 1.179 0.457 3.206 1.00 0.00 C ATOM 874 CG PHE A 59 2.254 1.487 3.406 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.834 2.121 2.319 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.683 1.822 4.680 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.824 3.070 2.499 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.671 2.770 4.866 1.00 0.00 C ATOM 879 CZ PHE A 59 4.243 3.394 3.774 1.00 0.00 C ATOM 0 H PHE A 59 -0.125 -1.580 3.682 1.00 0.00 H new ATOM 0 HA PHE A 59 1.940 -1.031 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.540 0.767 2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.552 0.420 4.097 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.509 1.871 1.320 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.240 1.337 5.537 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.269 3.557 1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.996 3.023 5.864 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.017 4.134 3.918 1.00 0.00 H new ATOM 889 N LEU A 60 2.908 -1.172 5.021 1.00 0.00 N ATOM 890 CA LEU A 60 4.069 -1.377 5.882 1.00 0.00 C ATOM 891 C LEU A 60 5.055 -2.349 5.244 1.00 0.00 C ATOM 892 O LEU A 60 6.267 -2.136 5.284 1.00 0.00 O ATOM 893 CB LEU A 60 3.628 -1.903 7.249 1.00 0.00 C ATOM 894 CG LEU A 60 2.838 -0.926 8.121 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.052 -1.677 9.185 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.771 0.091 8.762 1.00 0.00 C ATOM 0 H LEU A 60 2.030 -1.034 5.522 1.00 0.00 H new ATOM 0 HA LEU A 60 4.568 -0.417 6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.020 -2.794 7.094 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.516 -2.215 7.800 1.00 0.00 H new ATOM 0 HG LEU A 60 2.131 -0.391 7.486 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.496 -0.966 9.796 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.356 -2.365 8.705 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.740 -2.239 9.817 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.192 0.778 9.379 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.502 -0.427 9.384 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.289 0.651 7.983 1.00 0.00 H new