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 -74:sc= 0.848 USER MOD Set 1.2: A 52 GLN : amide:sc= 0.0117! C(o=0.86!,f=-4.8!) USER MOD Set 2.1: A 26 THR OG1 : rot 74:sc= 0.272 USER MOD Set 2.2: A 58 HIS : no HE2:sc= -2.6! X(o=-2.3!,f=-2.4) USER MOD Single : A 22 THR OG1 : rot 170:sc= -0.0906 USER MOD Single : A 24 GLN : amide:sc= -0.0518 K(o=-0.052,f=-1.6!) USER MOD Single : A 35 MET CE :methyl -147:sc= 0 (180deg=-0.213) 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= -2.65! C(o=-2.7!,f=-2.6!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS : no HE2:sc= -3.56! C(o=-3.6!,f=-4.3!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 79:sc= -0.109 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.626 -9.421 -3.650 1.00 0.00 N ATOM 273 CA THR A 22 -3.557 -9.661 -5.086 1.00 0.00 C ATOM 274 C THR A 22 -2.894 -8.494 -5.808 1.00 0.00 C ATOM 275 O THR A 22 -2.953 -7.354 -5.349 1.00 0.00 O ATOM 276 CB THR A 22 -4.958 -9.891 -5.685 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.838 -8.833 -5.292 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.527 -11.227 -5.232 1.00 0.00 C ATOM 0 HA THR A 22 -2.957 -10.560 -5.227 1.00 0.00 H new ATOM 0 HB THR A 22 -4.868 -9.903 -6.771 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.671 -8.892 -5.805 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.516 -11.367 -5.667 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.869 -12.032 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.604 -11.240 -4.145 1.00 0.00 H new ATOM 286 N GLU A 23 -2.262 -8.787 -6.941 1.00 0.00 N ATOM 287 CA GLU A 23 -1.588 -7.760 -7.726 1.00 0.00 C ATOM 288 C GLU A 23 -2.462 -6.517 -7.863 1.00 0.00 C ATOM 289 O GLU A 23 -2.000 -5.395 -7.658 1.00 0.00 O ATOM 290 CB GLU A 23 -1.229 -8.300 -9.112 1.00 0.00 C ATOM 291 CG GLU A 23 -0.119 -9.337 -9.093 1.00 0.00 C ATOM 292 CD GLU A 23 -0.534 -10.622 -8.401 1.00 0.00 C ATOM 293 OE1 GLU A 23 -1.478 -11.279 -8.886 1.00 0.00 O ATOM 294 OE2 GLU A 23 0.088 -10.969 -7.375 1.00 0.00 O ATOM 0 H GLU A 23 -2.203 -9.726 -7.335 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.673 -7.483 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.118 -8.741 -9.562 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.927 -7.469 -9.749 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.182 -9.561 -10.116 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.753 -8.922 -8.588 1.00 0.00 H new ATOM 301 N GLN A 24 -3.728 -6.727 -8.211 1.00 0.00 N ATOM 302 CA GLN A 24 -4.667 -5.624 -8.377 1.00 0.00 C ATOM 303 C GLN A 24 -4.691 -4.738 -7.135 1.00 0.00 C ATOM 304 O GLN A 24 -4.344 -3.559 -7.196 1.00 0.00 O ATOM 305 CB GLN A 24 -6.071 -6.160 -8.662 1.00 0.00 C ATOM 306 CG GLN A 24 -7.014 -5.117 -9.240 1.00 0.00 C ATOM 307 CD GLN A 24 -8.465 -5.553 -9.192 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.822 -6.487 -8.473 1.00 0.00 O ATOM 309 NE2 GLN A 24 -9.313 -4.876 -9.958 1.00 0.00 N ATOM 0 H GLN A 24 -4.126 -7.650 -8.383 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.336 -5.023 -9.224 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.998 -6.996 -9.357 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.497 -6.550 -7.738 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.900 -4.184 -8.688 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.734 -4.912 -10.273 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.975 -4.109 -10.539 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.303 -5.123 -9.966 1.00 0.00 H new ATOM 318 N GLU A 25 -5.102 -5.315 -6.010 1.00 0.00 N ATOM 319 CA GLU A 25 -5.172 -4.576 -4.755 1.00 0.00 C ATOM 320 C GLU A 25 -3.847 -3.880 -4.459 1.00 0.00 C ATOM 321 O GLU A 25 -3.809 -2.679 -4.188 1.00 0.00 O ATOM 322 CB GLU A 25 -5.534 -5.517 -3.604 1.00 0.00 C ATOM 323 CG GLU A 25 -7.012 -5.867 -3.546 1.00 0.00 C ATOM 324 CD GLU A 25 -7.591 -6.177 -4.912 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.729 -5.238 -5.725 1.00 0.00 O ATOM 326 OE2 GLU A 25 -7.908 -7.357 -5.169 1.00 0.00 O ATOM 0 H GLU A 25 -5.391 -6.291 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.948 -3.817 -4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.955 -6.436 -3.701 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.242 -5.054 -2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.153 -6.728 -2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.561 -5.037 -3.102 1.00 0.00 H new ATOM 333 N THR A 26 -2.759 -4.642 -4.513 1.00 0.00 N ATOM 334 CA THR A 26 -1.432 -4.101 -4.249 1.00 0.00 C ATOM 335 C THR A 26 -1.189 -2.827 -5.051 1.00 0.00 C ATOM 336 O THR A 26 -0.858 -1.781 -4.490 1.00 0.00 O ATOM 337 CB THR A 26 -0.330 -5.123 -4.586 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.518 -6.316 -3.816 1.00 0.00 O ATOM 339 CG2 THR A 26 1.049 -4.545 -4.307 1.00 0.00 C ATOM 0 H THR A 26 -2.771 -5.637 -4.738 1.00 0.00 H new ATOM 0 HA THR A 26 -1.391 -3.872 -3.184 1.00 0.00 H new ATOM 0 HB THR A 26 -0.398 -5.361 -5.648 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.278 -6.820 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.810 -5.285 -4.553 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.200 -3.654 -4.916 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.126 -4.281 -3.252 1.00 0.00 H new ATOM 347 N LEU A 27 -1.356 -2.920 -6.366 1.00 0.00 N ATOM 348 CA LEU A 27 -1.155 -1.774 -7.245 1.00 0.00 C ATOM 349 C LEU A 27 -2.053 -0.610 -6.837 1.00 0.00 C ATOM 350 O LEU A 27 -1.595 0.526 -6.708 1.00 0.00 O ATOM 351 CB LEU A 27 -1.437 -2.165 -8.697 1.00 0.00 C ATOM 352 CG LEU A 27 -0.572 -3.289 -9.270 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.272 -3.955 -10.444 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.789 -2.753 -9.691 1.00 0.00 C ATOM 0 H LEU A 27 -1.630 -3.777 -6.846 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.116 -1.456 -7.155 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.483 -2.462 -8.776 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.309 -1.281 -9.322 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.420 -4.038 -8.492 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.642 -4.752 -10.839 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.222 -4.374 -10.111 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.455 -3.217 -11.225 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.391 -3.566 -10.096 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.658 -1.984 -10.453 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.294 -2.324 -8.826 1.00 0.00 H new ATOM 366 N LEU A 28 -3.333 -0.901 -6.632 1.00 0.00 N ATOM 367 CA LEU A 28 -4.295 0.121 -6.235 1.00 0.00 C ATOM 368 C LEU A 28 -3.796 0.897 -5.020 1.00 0.00 C ATOM 369 O LEU A 28 -3.743 2.127 -5.035 1.00 0.00 O ATOM 370 CB LEU A 28 -5.650 -0.519 -5.925 1.00 0.00 C ATOM 371 CG LEU A 28 -6.389 -1.135 -7.113 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.564 -1.973 -6.635 1.00 0.00 C ATOM 373 CD2 LEU A 28 -6.860 -0.050 -8.070 1.00 0.00 C ATOM 0 H LEU A 28 -3.728 -1.836 -6.734 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.411 0.818 -7.065 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.499 -1.295 -5.174 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.293 0.238 -5.476 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.698 -1.787 -7.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.078 -2.403 -7.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.201 -2.774 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.257 -1.343 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.384 -0.507 -8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.535 0.628 -7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.000 0.508 -8.440 1.00 0.00 H new ATOM 385 N LEU A 29 -3.430 0.170 -3.971 1.00 0.00 N ATOM 386 CA LEU A 29 -2.933 0.789 -2.747 1.00 0.00 C ATOM 387 C LEU A 29 -1.837 1.804 -3.057 1.00 0.00 C ATOM 388 O LEU A 29 -1.850 2.924 -2.545 1.00 0.00 O ATOM 389 CB LEU A 29 -2.399 -0.280 -1.792 1.00 0.00 C ATOM 390 CG LEU A 29 -1.728 0.234 -0.517 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.772 0.571 0.536 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.741 -0.793 0.017 1.00 0.00 C ATOM 0 H LEU A 29 -3.468 -0.849 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.762 1.311 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.226 -0.930 -1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.681 -0.897 -2.333 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.179 1.144 -0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.277 0.935 1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.440 1.342 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.349 -0.322 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.273 -0.411 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.267 -1.720 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.026 -0.985 -0.733 1.00 0.00 H new ATOM 404 N LEU A 30 -0.891 1.406 -3.900 1.00 0.00 N ATOM 405 CA LEU A 30 0.212 2.281 -4.281 1.00 0.00 C ATOM 406 C LEU A 30 -0.301 3.518 -5.012 1.00 0.00 C ATOM 407 O LEU A 30 0.116 4.638 -4.724 1.00 0.00 O ATOM 408 CB LEU A 30 1.206 1.527 -5.167 1.00 0.00 C ATOM 409 CG LEU A 30 1.876 0.306 -4.535 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.538 -0.551 -5.602 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.892 0.738 -3.488 1.00 0.00 C ATOM 0 H LEU A 30 -0.866 0.483 -4.333 1.00 0.00 H new ATOM 0 HA LEU A 30 0.718 2.603 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.686 1.205 -6.069 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.985 2.223 -5.479 1.00 0.00 H new ATOM 0 HG LEU A 30 1.109 -0.292 -4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.010 -1.415 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.786 -0.890 -6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.294 0.037 -6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.359 -0.143 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.656 1.358 -3.957 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.390 1.309 -2.708 1.00 0.00 H new ATOM 423 N GLU A 31 -1.211 3.304 -5.958 1.00 0.00 N ATOM 424 CA GLU A 31 -1.782 4.402 -6.729 1.00 0.00 C ATOM 425 C GLU A 31 -2.362 5.471 -5.806 1.00 0.00 C ATOM 426 O GLU A 31 -2.029 6.650 -5.919 1.00 0.00 O ATOM 427 CB GLU A 31 -2.870 3.882 -7.671 1.00 0.00 C ATOM 428 CG GLU A 31 -2.347 2.942 -8.744 1.00 0.00 C ATOM 429 CD GLU A 31 -1.578 3.667 -9.831 1.00 0.00 C ATOM 430 OE1 GLU A 31 -0.800 4.585 -9.495 1.00 0.00 O ATOM 431 OE2 GLU A 31 -1.754 3.318 -11.017 1.00 0.00 O ATOM 0 H GLU A 31 -1.568 2.382 -6.208 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.984 4.850 -7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.629 3.364 -7.085 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.360 4.730 -8.150 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.700 2.195 -8.283 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.184 2.407 -9.192 1.00 0.00 H new ATOM 438 N ALA A 32 -3.231 5.048 -4.894 1.00 0.00 N ATOM 439 CA ALA A 32 -3.856 5.968 -3.951 1.00 0.00 C ATOM 440 C ALA A 32 -2.822 6.580 -3.013 1.00 0.00 C ATOM 441 O ALA A 32 -2.900 7.760 -2.670 1.00 0.00 O ATOM 442 CB ALA A 32 -4.937 5.252 -3.154 1.00 0.00 C ATOM 0 H ALA A 32 -3.518 4.075 -4.788 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.314 6.777 -4.520 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.395 5.950 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.697 4.869 -3.835 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.493 4.423 -2.602 1.00 0.00 H new ATOM 448 N LEU A 33 -1.852 5.770 -2.600 1.00 0.00 N ATOM 449 CA LEU A 33 -0.801 6.232 -1.700 1.00 0.00 C ATOM 450 C LEU A 33 -0.166 7.518 -2.219 1.00 0.00 C ATOM 451 O LEU A 33 0.498 8.238 -1.474 1.00 0.00 O ATOM 452 CB LEU A 33 0.269 5.152 -1.537 1.00 0.00 C ATOM 453 CG LEU A 33 0.038 4.143 -0.411 1.00 0.00 C ATOM 454 CD1 LEU A 33 1.027 2.992 -0.514 1.00 0.00 C ATOM 455 CD2 LEU A 33 0.147 4.823 0.946 1.00 0.00 C ATOM 0 H LEU A 33 -1.772 4.791 -2.874 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.252 6.437 -0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.351 4.605 -2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.228 5.642 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.969 3.739 -0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.847 2.284 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.900 2.488 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.044 3.378 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.020 4.090 1.735 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.141 5.255 1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.602 5.612 1.019 1.00 0.00 H new ATOM 467 N GLU A 34 -0.378 7.801 -3.501 1.00 0.00 N ATOM 468 CA GLU A 34 0.173 9.002 -4.118 1.00 0.00 C ATOM 469 C GLU A 34 -0.758 10.194 -3.917 1.00 0.00 C ATOM 470 O GLU A 34 -0.313 11.297 -3.604 1.00 0.00 O ATOM 471 CB GLU A 34 0.409 8.772 -5.612 1.00 0.00 C ATOM 472 CG GLU A 34 1.713 8.054 -5.919 1.00 0.00 C ATOM 473 CD GLU A 34 2.121 8.181 -7.374 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.230 8.129 -8.247 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.332 8.333 -7.639 1.00 0.00 O ATOM 0 H GLU A 34 -0.926 7.216 -4.131 1.00 0.00 H new ATOM 0 HA GLU A 34 1.126 9.222 -3.636 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.420 8.191 -6.017 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.404 9.734 -6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.504 8.459 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.611 6.999 -5.665 1.00 0.00 H new ATOM 482 N MET A 35 -2.054 9.962 -4.101 1.00 0.00 N ATOM 483 CA MET A 35 -3.049 11.016 -3.939 1.00 0.00 C ATOM 484 C MET A 35 -3.520 11.101 -2.490 1.00 0.00 C ATOM 485 O MET A 35 -3.407 12.148 -1.852 1.00 0.00 O ATOM 486 CB MET A 35 -4.243 10.765 -4.862 1.00 0.00 C ATOM 487 CG MET A 35 -3.884 10.779 -6.338 1.00 0.00 C ATOM 488 SD MET A 35 -5.216 10.160 -7.384 1.00 0.00 S ATOM 489 CE MET A 35 -5.092 8.399 -7.082 1.00 0.00 C ATOM 0 H MET A 35 -2.439 9.054 -4.362 1.00 0.00 H new ATOM 0 HA MET A 35 -2.584 11.965 -4.207 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.687 9.801 -4.614 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.003 11.524 -4.674 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.636 11.797 -6.638 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.992 10.173 -6.496 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.368 7.855 -7.985 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.068 8.148 -6.806 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.764 8.121 -6.271 1.00 0.00 H new ATOM 499 N TYR A 36 -4.047 9.995 -1.978 1.00 0.00 N ATOM 500 CA TYR A 36 -4.538 9.947 -0.606 1.00 0.00 C ATOM 501 C TYR A 36 -3.473 9.389 0.334 1.00 0.00 C ATOM 502 O TYR A 36 -3.783 8.692 1.300 1.00 0.00 O ATOM 503 CB TYR A 36 -5.804 9.092 -0.525 1.00 0.00 C ATOM 504 CG TYR A 36 -6.762 9.318 -1.672 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.131 10.603 -2.052 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.298 8.248 -2.377 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.006 10.815 -3.099 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.173 8.450 -3.426 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.524 9.735 -3.784 1.00 0.00 C ATOM 510 OH TYR A 36 -9.397 9.941 -4.828 1.00 0.00 O ATOM 0 H TYR A 36 -4.145 9.120 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.774 10.965 -0.295 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.521 8.040 -0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.317 9.305 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.726 11.451 -1.519 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.026 7.240 -2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.283 11.820 -3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.580 7.606 -3.963 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.667 9.077 -5.204 1.00 0.00 H new ATOM 520 N LYS A 37 -2.215 9.701 0.043 1.00 0.00 N ATOM 521 CA LYS A 37 -1.101 9.235 0.861 1.00 0.00 C ATOM 522 C LYS A 37 -1.500 9.159 2.331 1.00 0.00 C ATOM 523 O LYS A 37 -1.369 8.114 2.967 1.00 0.00 O ATOM 524 CB LYS A 37 0.104 10.163 0.696 1.00 0.00 C ATOM 525 CG LYS A 37 1.270 9.814 1.605 1.00 0.00 C ATOM 526 CD LYS A 37 2.473 10.701 1.334 1.00 0.00 C ATOM 527 CE LYS A 37 3.590 10.447 2.335 1.00 0.00 C ATOM 528 NZ LYS A 37 4.328 9.189 2.034 1.00 0.00 N ATOM 0 H LYS A 37 -1.941 10.275 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.830 8.235 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.439 10.128 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.208 11.188 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.965 9.921 2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.546 8.770 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.840 10.519 0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.172 11.748 1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.285 11.287 2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.172 10.391 3.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.081 9.051 2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.670 8.384 2.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.749 9.252 1.085 1.00 0.00 H new ATOM 542 N ASP A 38 -1.989 10.274 2.864 1.00 0.00 N ATOM 543 CA ASP A 38 -2.410 10.333 4.259 1.00 0.00 C ATOM 544 C ASP A 38 -3.905 10.057 4.388 1.00 0.00 C ATOM 545 O ASP A 38 -4.350 9.422 5.345 1.00 0.00 O ATOM 546 CB ASP A 38 -2.078 11.701 4.857 1.00 0.00 C ATOM 547 CG ASP A 38 -2.289 12.831 3.869 1.00 0.00 C ATOM 548 OD1 ASP A 38 -3.458 13.117 3.535 1.00 0.00 O ATOM 549 OD2 ASP A 38 -1.285 13.430 3.430 1.00 0.00 O ATOM 0 H ASP A 38 -2.103 11.148 2.351 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.868 9.564 4.809 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.699 11.870 5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.041 11.705 5.194 1.00 0.00 H new ATOM 554 N ASP A 39 -4.676 10.539 3.419 1.00 0.00 N ATOM 555 CA ASP A 39 -6.121 10.345 3.424 1.00 0.00 C ATOM 556 C ASP A 39 -6.470 8.861 3.360 1.00 0.00 C ATOM 557 O ASP A 39 -6.885 8.356 2.317 1.00 0.00 O ATOM 558 CB ASP A 39 -6.760 11.083 2.247 1.00 0.00 C ATOM 559 CG ASP A 39 -7.153 12.504 2.599 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.974 12.682 3.523 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.638 13.439 1.950 1.00 0.00 O ATOM 0 H ASP A 39 -4.324 11.067 2.620 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.515 10.753 4.355 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.062 11.099 1.410 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.643 10.537 1.915 1.00 0.00 H new ATOM 566 N TRP A 40 -6.299 8.170 4.481 1.00 0.00 N ATOM 567 CA TRP A 40 -6.595 6.744 4.552 1.00 0.00 C ATOM 568 C TRP A 40 -8.082 6.485 4.334 1.00 0.00 C ATOM 569 O TRP A 40 -8.468 5.447 3.798 1.00 0.00 O ATOM 570 CB TRP A 40 -6.159 6.178 5.904 1.00 0.00 C ATOM 571 CG TRP A 40 -4.675 6.203 6.108 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.962 7.118 6.829 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.722 5.273 5.583 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.623 6.813 6.784 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.450 5.685 6.027 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.819 4.131 4.784 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.287 4.994 5.695 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.664 3.447 4.455 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.411 3.880 4.911 1.00 0.00 C ATOM 0 H TRP A 40 -5.957 8.574 5.353 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.038 6.243 3.760 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.638 6.749 6.700 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.513 5.151 5.991 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.388 7.958 7.357 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.879 7.341 7.240 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.780 3.789 4.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.321 5.326 6.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.728 2.564 3.836 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.527 3.323 4.638 1.00 0.00 H new ATOM 590 N ASN A 41 -8.911 7.435 4.753 1.00 0.00 N ATOM 591 CA ASN A 41 -10.356 7.308 4.603 1.00 0.00 C ATOM 592 C ASN A 41 -10.715 6.771 3.221 1.00 0.00 C ATOM 593 O ASN A 41 -11.427 5.774 3.096 1.00 0.00 O ATOM 594 CB ASN A 41 -11.034 8.662 4.828 1.00 0.00 C ATOM 595 CG ASN A 41 -10.955 9.558 3.607 1.00 0.00 C ATOM 596 OD1 ASN A 41 -9.908 10.133 3.312 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.067 9.680 2.891 1.00 0.00 N ATOM 0 H ASN A 41 -8.607 8.301 5.199 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.713 6.601 5.352 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -12.080 8.502 5.091 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.565 9.164 5.675 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -12.076 10.269 2.059 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.912 9.184 3.173 1.00 0.00 H new ATOM 604 N LYS A 42 -10.217 7.438 2.186 1.00 0.00 N ATOM 605 CA LYS A 42 -10.482 7.028 0.812 1.00 0.00 C ATOM 606 C LYS A 42 -9.611 5.839 0.421 1.00 0.00 C ATOM 607 O LYS A 42 -10.079 4.896 -0.217 1.00 0.00 O ATOM 608 CB LYS A 42 -10.232 8.194 -0.147 1.00 0.00 C ATOM 609 CG LYS A 42 -11.469 9.032 -0.421 1.00 0.00 C ATOM 610 CD LYS A 42 -11.425 9.656 -1.806 1.00 0.00 C ATOM 611 CE LYS A 42 -12.170 10.981 -1.845 1.00 0.00 C ATOM 612 NZ LYS A 42 -11.279 12.128 -1.513 1.00 0.00 N ATOM 0 H LYS A 42 -9.627 8.266 2.272 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.528 6.727 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.454 8.835 0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.852 7.802 -1.091 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.359 8.409 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.551 9.817 0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.388 9.812 -2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.864 8.969 -2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.597 11.128 -2.837 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.001 10.951 -1.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.824 13.013 -1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.891 12.001 -0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.499 12.172 -2.200 1.00 0.00 H new ATOM 626 N VAL A 43 -8.340 5.889 0.809 1.00 0.00 N ATOM 627 CA VAL A 43 -7.404 4.815 0.501 1.00 0.00 C ATOM 628 C VAL A 43 -8.101 3.459 0.508 1.00 0.00 C ATOM 629 O VAL A 43 -7.747 2.563 -0.257 1.00 0.00 O ATOM 630 CB VAL A 43 -6.236 4.784 1.505 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.455 3.485 1.375 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.326 5.986 1.300 1.00 0.00 C ATOM 0 H VAL A 43 -7.936 6.662 1.337 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.012 5.013 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.645 4.835 2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.634 3.481 2.092 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.116 2.642 1.575 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.055 3.401 0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.506 5.948 2.017 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.923 5.969 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.896 6.903 1.448 1.00 0.00 H new ATOM 642 N SER A 44 -9.097 3.316 1.378 1.00 0.00 N ATOM 643 CA SER A 44 -9.843 2.068 1.487 1.00 0.00 C ATOM 644 C SER A 44 -10.759 1.876 0.283 1.00 0.00 C ATOM 645 O SER A 44 -10.698 0.854 -0.400 1.00 0.00 O ATOM 646 CB SER A 44 -10.666 2.053 2.777 1.00 0.00 C ATOM 647 OG SER A 44 -11.574 3.140 2.815 1.00 0.00 O ATOM 0 H SER A 44 -9.405 4.049 2.017 1.00 0.00 H new ATOM 0 HA SER A 44 -9.128 1.246 1.511 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.215 1.114 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.999 2.102 3.638 1.00 0.00 H new ATOM 0 HG SER A 44 -11.083 3.970 2.989 1.00 0.00 H new ATOM 653 N GLU A 45 -11.609 2.867 0.029 1.00 0.00 N ATOM 654 CA GLU A 45 -12.539 2.806 -1.092 1.00 0.00 C ATOM 655 C GLU A 45 -11.790 2.644 -2.412 1.00 0.00 C ATOM 656 O GLU A 45 -12.235 1.924 -3.306 1.00 0.00 O ATOM 657 CB GLU A 45 -13.403 4.068 -1.135 1.00 0.00 C ATOM 658 CG GLU A 45 -12.703 5.265 -1.756 1.00 0.00 C ATOM 659 CD GLU A 45 -13.663 6.386 -2.105 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.725 6.482 -1.456 1.00 0.00 O ATOM 661 OE2 GLU A 45 -13.351 7.167 -3.028 1.00 0.00 O ATOM 0 H GLU A 45 -11.672 3.720 0.584 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.183 1.938 -0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.312 3.857 -1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.709 4.323 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.949 5.640 -1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.178 4.947 -2.657 1.00 0.00 H new ATOM 668 N HIS A 46 -10.652 3.320 -2.526 1.00 0.00 N ATOM 669 CA HIS A 46 -9.840 3.252 -3.736 1.00 0.00 C ATOM 670 C HIS A 46 -9.535 1.803 -4.105 1.00 0.00 C ATOM 671 O HIS A 46 -9.640 1.413 -5.268 1.00 0.00 O ATOM 672 CB HIS A 46 -8.536 4.028 -3.546 1.00 0.00 C ATOM 673 CG HIS A 46 -7.614 3.946 -4.723 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.567 4.908 -5.710 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.698 3.011 -5.067 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.664 4.567 -6.612 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.122 3.420 -6.245 1.00 0.00 N ATOM 0 H HIS A 46 -10.271 3.921 -1.796 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.407 3.704 -4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.771 5.074 -3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.021 3.647 -2.664 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.140 5.751 -5.739 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.464 2.111 -4.518 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.412 5.130 -7.498 1.00 0.00 H new ATOM 686 N VAL A 47 -9.157 1.011 -3.107 1.00 0.00 N ATOM 687 CA VAL A 47 -8.837 -0.395 -3.326 1.00 0.00 C ATOM 688 C VAL A 47 -10.087 -1.195 -3.676 1.00 0.00 C ATOM 689 O VAL A 47 -10.196 -1.748 -4.769 1.00 0.00 O ATOM 690 CB VAL A 47 -8.172 -1.019 -2.085 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.923 -2.504 -2.302 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.874 -0.296 -1.756 1.00 0.00 C ATOM 0 H VAL A 47 -9.065 1.319 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.138 -0.434 -4.162 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.849 -0.908 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.453 -2.928 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.871 -3.009 -2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.266 -2.641 -3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.418 -0.750 -0.876 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.190 -0.374 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.084 0.755 -1.555 1.00 0.00 H new ATOM 702 N GLY A 48 -11.028 -1.251 -2.739 1.00 0.00 N ATOM 703 CA GLY A 48 -12.259 -1.985 -2.967 1.00 0.00 C ATOM 704 C GLY A 48 -12.779 -2.651 -1.708 1.00 0.00 C ATOM 705 O GLY A 48 -13.640 -2.104 -1.019 1.00 0.00 O ATOM 0 H GLY A 48 -10.960 -0.801 -1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.018 -1.305 -3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.090 -2.743 -3.732 1.00 0.00 H new ATOM 709 N SER A 49 -12.257 -3.836 -1.408 1.00 0.00 N ATOM 710 CA SER A 49 -12.678 -4.579 -0.226 1.00 0.00 C ATOM 711 C SER A 49 -11.580 -4.583 0.833 1.00 0.00 C ATOM 712 O SER A 49 -11.283 -5.617 1.432 1.00 0.00 O ATOM 713 CB SER A 49 -13.041 -6.016 -0.605 1.00 0.00 C ATOM 714 OG SER A 49 -14.296 -6.069 -1.262 1.00 0.00 O ATOM 0 H SER A 49 -11.542 -4.302 -1.967 1.00 0.00 H new ATOM 0 HA SER A 49 -13.557 -4.086 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.269 -6.430 -1.254 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.070 -6.636 0.291 1.00 0.00 H new ATOM 0 HG SER A 49 -14.504 -6.998 -1.495 1.00 0.00 H new ATOM 720 N ARG A 50 -10.980 -3.418 1.059 1.00 0.00 N ATOM 721 CA ARG A 50 -9.914 -3.286 2.044 1.00 0.00 C ATOM 722 C ARG A 50 -10.119 -2.042 2.904 1.00 0.00 C ATOM 723 O ARG A 50 -10.121 -0.919 2.399 1.00 0.00 O ATOM 724 CB ARG A 50 -8.553 -3.220 1.349 1.00 0.00 C ATOM 725 CG ARG A 50 -8.130 -4.534 0.712 1.00 0.00 C ATOM 726 CD ARG A 50 -7.741 -5.563 1.761 1.00 0.00 C ATOM 727 NE ARG A 50 -7.785 -6.925 1.236 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.841 -8.007 2.004 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.859 -7.887 3.324 1.00 0.00 N ATOM 730 NH2 ARG A 50 -7.879 -9.213 1.452 1.00 0.00 N ATOM 0 H ARG A 50 -11.215 -2.553 0.573 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.941 -4.163 2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.584 -2.447 0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.798 -2.918 2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.946 -4.924 0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.288 -4.360 0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.736 -5.347 2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.414 -5.482 2.615 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.772 -7.052 0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.830 -6.962 3.752 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.902 -8.720 3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.865 -9.310 0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.922 -10.043 2.043 1.00 0.00 H new ATOM 744 N THR A 51 -10.292 -2.250 4.205 1.00 0.00 N ATOM 745 CA THR A 51 -10.500 -1.147 5.134 1.00 0.00 C ATOM 746 C THR A 51 -9.247 -0.287 5.255 1.00 0.00 C ATOM 747 O THR A 51 -8.179 -0.660 4.773 1.00 0.00 O ATOM 748 CB THR A 51 -10.896 -1.657 6.533 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.845 -2.464 7.075 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.182 -2.466 6.470 1.00 0.00 C ATOM 0 H THR A 51 -10.292 -3.173 4.639 1.00 0.00 H new ATOM 0 HA THR A 51 -11.314 -0.544 4.732 1.00 0.00 H new ATOM 0 HB THR A 51 -11.060 -0.793 7.178 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.103 -2.783 7.965 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.441 -2.815 7.469 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.987 -1.840 6.084 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.041 -3.323 5.811 1.00 0.00 H new ATOM 758 N GLN A 52 -9.387 0.866 5.903 1.00 0.00 N ATOM 759 CA GLN A 52 -8.265 1.779 6.086 1.00 0.00 C ATOM 760 C GLN A 52 -7.083 1.065 6.735 1.00 0.00 C ATOM 761 O GLN A 52 -5.989 1.017 6.172 1.00 0.00 O ATOM 762 CB GLN A 52 -8.687 2.974 6.943 1.00 0.00 C ATOM 763 CG GLN A 52 -9.754 3.841 6.294 1.00 0.00 C ATOM 764 CD GLN A 52 -11.142 3.243 6.411 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.355 2.277 7.144 1.00 0.00 O ATOM 766 NE2 GLN A 52 -12.097 3.817 5.688 1.00 0.00 N ATOM 0 H GLN A 52 -10.265 1.189 6.309 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.956 2.136 5.104 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.059 2.610 7.901 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.811 3.587 7.153 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.747 4.827 6.758 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.511 3.982 5.241 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.876 4.616 5.094 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.051 3.459 5.727 1.00 0.00 H new ATOM 775 N ASP A 53 -7.311 0.513 7.922 1.00 0.00 N ATOM 776 CA ASP A 53 -6.265 -0.198 8.647 1.00 0.00 C ATOM 777 C ASP A 53 -5.548 -1.188 7.735 1.00 0.00 C ATOM 778 O ASP A 53 -4.363 -1.032 7.444 1.00 0.00 O ATOM 779 CB ASP A 53 -6.859 -0.932 9.851 1.00 0.00 C ATOM 780 CG ASP A 53 -7.728 -0.033 10.707 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.276 1.081 11.045 1.00 0.00 O ATOM 782 OD2 ASP A 53 -8.861 -0.442 11.039 1.00 0.00 O ATOM 0 H ASP A 53 -8.210 0.544 8.402 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.539 0.535 8.999 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.451 -1.778 9.501 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.051 -1.338 10.460 1.00 0.00 H new ATOM 787 N GLU A 54 -6.275 -2.207 7.288 1.00 0.00 N ATOM 788 CA GLU A 54 -5.707 -3.224 6.410 1.00 0.00 C ATOM 789 C GLU A 54 -4.749 -2.597 5.401 1.00 0.00 C ATOM 790 O GLU A 54 -3.595 -3.010 5.285 1.00 0.00 O ATOM 791 CB GLU A 54 -6.820 -3.975 5.675 1.00 0.00 C ATOM 792 CG GLU A 54 -7.709 -4.795 6.594 1.00 0.00 C ATOM 793 CD GLU A 54 -7.114 -6.150 6.925 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.899 -6.211 7.209 1.00 0.00 O ATOM 795 OE2 GLU A 54 -7.862 -7.150 6.900 1.00 0.00 O ATOM 0 H GLU A 54 -7.258 -2.350 7.519 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.149 -3.929 7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.436 -3.257 5.134 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.372 -4.635 4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.879 -4.242 7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.682 -4.935 6.123 1.00 0.00 H new ATOM 802 N CYS A 55 -5.237 -1.598 4.673 1.00 0.00 N ATOM 803 CA CYS A 55 -4.425 -0.915 3.672 1.00 0.00 C ATOM 804 C CYS A 55 -3.065 -0.531 4.245 1.00 0.00 C ATOM 805 O CYS A 55 -2.036 -0.691 3.587 1.00 0.00 O ATOM 806 CB CYS A 55 -5.149 0.333 3.164 1.00 0.00 C ATOM 807 SG CYS A 55 -6.572 -0.018 2.105 1.00 0.00 S ATOM 0 H CYS A 55 -6.190 -1.244 4.757 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.267 -1.600 2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.483 0.920 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.441 0.950 2.611 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.590 -0.350 2.842 1.00 0.00 H new ATOM 813 N ILE A 56 -3.068 -0.023 5.472 1.00 0.00 N ATOM 814 CA ILE A 56 -1.833 0.384 6.133 1.00 0.00 C ATOM 815 C ILE A 56 -0.937 -0.818 6.412 1.00 0.00 C ATOM 816 O ILE A 56 0.269 -0.777 6.169 1.00 0.00 O ATOM 817 CB ILE A 56 -2.119 1.116 7.457 1.00 0.00 C ATOM 818 CG1 ILE A 56 -2.965 2.365 7.203 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.816 1.485 8.150 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.843 2.749 8.373 1.00 0.00 C ATOM 0 H ILE A 56 -3.911 0.117 6.029 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.321 1.066 5.454 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.679 0.447 8.110 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.305 3.199 6.966 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.593 2.197 6.328 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.035 2.002 9.084 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.247 0.580 8.361 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.232 2.138 7.502 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.414 3.643 8.122 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.528 1.932 8.597 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.220 2.950 9.245 1.00 0.00 H new ATOM 832 N LEU A 57 -1.535 -1.889 6.923 1.00 0.00 N ATOM 833 CA LEU A 57 -0.792 -3.105 7.234 1.00 0.00 C ATOM 834 C LEU A 57 -0.062 -3.627 6.001 1.00 0.00 C ATOM 835 O LEU A 57 1.164 -3.744 5.995 1.00 0.00 O ATOM 836 CB LEU A 57 -1.736 -4.179 7.775 1.00 0.00 C ATOM 837 CG LEU A 57 -2.053 -4.104 9.269 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.279 -3.238 9.513 1.00 0.00 C ATOM 839 CD2 LEU A 57 -2.261 -5.499 9.841 1.00 0.00 C ATOM 0 H LEU A 57 -2.532 -1.940 7.131 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.052 -2.864 7.997 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.674 -4.122 7.222 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.301 -5.156 7.565 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.204 -3.647 9.778 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.489 -3.197 10.582 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.093 -2.231 9.141 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.136 -3.665 8.991 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.486 -5.426 10.905 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.092 -5.983 9.327 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.355 -6.088 9.701 1.00 0.00 H new ATOM 851 N HIS A 58 -0.823 -3.939 4.957 1.00 0.00 N ATOM 852 CA HIS A 58 -0.249 -4.446 3.716 1.00 0.00 C ATOM 853 C HIS A 58 0.918 -3.574 3.261 1.00 0.00 C ATOM 854 O HIS A 58 1.958 -4.081 2.839 1.00 0.00 O ATOM 855 CB HIS A 58 -1.315 -4.504 2.621 1.00 0.00 C ATOM 856 CG HIS A 58 -0.754 -4.723 1.250 1.00 0.00 C ATOM 857 ND1 HIS A 58 0.192 -5.686 0.968 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.012 -4.097 0.078 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.492 -5.642 -0.317 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.225 -4.687 -0.881 1.00 0.00 N ATOM 0 H HIS A 58 -1.839 -3.850 4.946 1.00 0.00 H new ATOM 0 HA HIS A 58 0.124 -5.453 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.016 -5.306 2.850 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.882 -3.573 2.628 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.597 -6.331 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.707 -3.285 -0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.203 -6.279 -0.822 1.00 0.00 H new ATOM 869 N PHE A 59 0.737 -2.261 3.348 1.00 0.00 N ATOM 870 CA PHE A 59 1.774 -1.318 2.944 1.00 0.00 C ATOM 871 C PHE A 59 3.048 -1.529 3.757 1.00 0.00 C ATOM 872 O PHE A 59 4.130 -1.717 3.199 1.00 0.00 O ATOM 873 CB PHE A 59 1.280 0.120 3.113 1.00 0.00 C ATOM 874 CG PHE A 59 2.389 1.127 3.218 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.921 1.713 2.081 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.901 1.486 4.455 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.942 2.640 2.175 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.922 2.413 4.555 1.00 0.00 C ATOM 879 CZ PHE A 59 4.443 2.990 3.413 1.00 0.00 C ATOM 0 H PHE A 59 -0.118 -1.825 3.694 1.00 0.00 H new ATOM 0 HA PHE A 59 2.001 -1.495 1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.644 0.379 2.266 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.660 0.180 4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.534 1.442 1.110 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.498 1.037 5.351 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.347 3.090 1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.312 2.686 5.525 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.241 3.714 3.489 1.00 0.00 H new ATOM 889 N LEU A 60 2.912 -1.495 5.078 1.00 0.00 N ATOM 890 CA LEU A 60 4.051 -1.682 5.969 1.00 0.00 C ATOM 891 C LEU A 60 4.980 -2.773 5.446 1.00 0.00 C ATOM 892 O LEU A 60 6.201 -2.616 5.444 1.00 0.00 O ATOM 893 CB LEU A 60 3.570 -2.039 7.377 1.00 0.00 C ATOM 894 CG LEU A 60 2.821 -0.938 8.129 1.00 0.00 C ATOM 895 CD1 LEU A 60 1.997 -1.531 9.262 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.796 0.101 8.663 1.00 0.00 C ATOM 0 H LEU A 60 2.024 -1.340 5.556 1.00 0.00 H new ATOM 0 HA LEU A 60 4.607 -0.745 6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.920 -2.911 7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.435 -2.334 7.971 1.00 0.00 H new ATOM 0 HG LEU A 60 2.142 -0.446 7.433 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.471 -0.733 9.786 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.273 -2.236 8.855 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.656 -2.049 9.959 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.246 0.877 9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.500 -0.377 9.344 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.342 0.548 7.832 1.00 0.00 H new