USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 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 71 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.328 K(o=-0.33,f=-2.5!) USER MOD Single : A 27 GLN : amide:sc= -0.281 X(o=-0.28,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.73 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -20:sc= 1.26 USER MOD Single : A 35 LYS NZ :NH3+ -156:sc= -0.217 (180deg=-0.832) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -58:sc= 0.0401 USER MOD Single : A 38 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.2!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 87:sc= 0.888 USER MOD Single : A 48 MET CE :methyl 177:sc= -0.354 (180deg=-0.406) USER MOD Single : A 55 GLN : amide:sc= -0.142 K(o=-0.14,f=-2.2!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= -0.0261 X(o=-0.026,f=-0.23) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -8.543 -7.399 -9.901 1.00 0.00 N ATOM 292 CA GLN A 20 -8.808 -5.987 -10.172 1.00 0.00 C ATOM 293 C GLN A 20 -8.433 -5.114 -8.977 1.00 0.00 C ATOM 294 O GLN A 20 -7.682 -4.147 -9.115 1.00 0.00 O ATOM 295 CB GLN A 20 -10.283 -5.786 -10.528 1.00 0.00 C ATOM 296 CG GLN A 20 -10.499 -5.232 -11.928 1.00 0.00 C ATOM 297 CD GLN A 20 -11.609 -5.946 -12.673 1.00 0.00 C ATOM 298 OE1 GLN A 20 -12.784 -5.819 -12.330 1.00 0.00 O ATOM 299 NE2 GLN A 20 -11.240 -6.703 -13.701 1.00 0.00 N ATOM 0 HA GLN A 20 -8.191 -5.685 -11.018 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.803 -6.740 -10.439 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.734 -5.108 -9.804 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.736 -4.170 -11.862 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.572 -5.317 -12.495 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.254 -6.779 -13.950 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.943 -7.208 -14.241 1.00 0.00 H new ATOM 308 N ARG A 21 -8.956 -5.459 -7.804 1.00 0.00 N ATOM 309 CA ARG A 21 -8.669 -4.705 -6.588 1.00 0.00 C ATOM 310 C ARG A 21 -7.166 -4.594 -6.363 1.00 0.00 C ATOM 311 O ARG A 21 -6.606 -3.499 -6.354 1.00 0.00 O ATOM 312 CB ARG A 21 -9.329 -5.371 -5.381 1.00 0.00 C ATOM 313 CG ARG A 21 -10.711 -4.816 -5.064 1.00 0.00 C ATOM 314 CD ARG A 21 -11.805 -5.648 -5.712 1.00 0.00 C ATOM 315 NE ARG A 21 -11.726 -7.052 -5.318 1.00 0.00 N ATOM 316 CZ ARG A 21 -12.382 -7.575 -4.283 1.00 0.00 C ATOM 317 NH1 ARG A 21 -13.163 -6.818 -3.523 1.00 0.00 N ATOM 318 NH2 ARG A 21 -12.252 -8.863 -4.004 1.00 0.00 N ATOM 0 H ARG A 21 -9.580 -6.255 -7.670 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.077 -3.701 -6.707 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.409 -6.442 -5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.686 -5.245 -4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.858 -4.797 -3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.780 -3.786 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.779 -5.247 -5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.726 -5.570 -6.796 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.132 -7.671 -5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.266 -5.824 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.660 -7.230 -2.733 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.651 -9.452 -4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.753 -9.266 -3.212 1.00 0.00 H new ATOM 332 N GLN A 22 -6.515 -5.735 -6.190 1.00 0.00 N ATOM 333 CA GLN A 22 -5.078 -5.762 -5.971 1.00 0.00 C ATOM 334 C GLN A 22 -4.325 -5.215 -7.180 1.00 0.00 C ATOM 335 O GLN A 22 -3.170 -4.817 -7.066 1.00 0.00 O ATOM 336 CB GLN A 22 -4.613 -7.188 -5.672 1.00 0.00 C ATOM 337 CG GLN A 22 -3.665 -7.274 -4.487 1.00 0.00 C ATOM 338 CD GLN A 22 -2.670 -8.411 -4.610 1.00 0.00 C ATOM 339 OE1 GLN A 22 -2.556 -9.041 -5.661 1.00 0.00 O ATOM 340 NE2 GLN A 22 -1.944 -8.677 -3.531 1.00 0.00 N ATOM 0 H GLN A 22 -6.959 -6.653 -6.197 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.859 -5.125 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.484 -7.814 -5.478 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.119 -7.594 -6.554 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.124 -6.333 -4.392 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.245 -7.402 -3.573 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.073 -8.128 -2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.257 -9.431 -3.552 1.00 0.00 H new ATOM 349 N ALA A 23 -4.983 -5.193 -8.337 1.00 0.00 N ATOM 350 CA ALA A 23 -4.355 -4.690 -9.556 1.00 0.00 C ATOM 351 C ALA A 23 -3.814 -3.280 -9.349 1.00 0.00 C ATOM 352 O ALA A 23 -2.601 -3.067 -9.289 1.00 0.00 O ATOM 353 CB ALA A 23 -5.338 -4.714 -10.720 1.00 0.00 C ATOM 0 H ALA A 23 -5.944 -5.515 -8.456 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.518 -5.346 -9.796 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.849 -4.335 -11.617 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.672 -5.737 -10.893 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.198 -4.087 -10.483 1.00 0.00 H new ATOM 359 N LEU A 24 -4.721 -2.320 -9.231 1.00 0.00 N ATOM 360 CA LEU A 24 -4.337 -0.936 -9.020 1.00 0.00 C ATOM 361 C LEU A 24 -3.650 -0.776 -7.666 1.00 0.00 C ATOM 362 O LEU A 24 -2.712 0.015 -7.512 1.00 0.00 O ATOM 363 CB LEU A 24 -5.576 -0.049 -9.116 1.00 0.00 C ATOM 364 CG LEU A 24 -5.914 0.434 -10.523 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.768 1.243 -11.110 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.240 -0.757 -11.407 1.00 0.00 C ATOM 0 H LEU A 24 -5.728 -2.477 -9.278 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.627 -0.633 -9.790 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.430 -0.599 -8.722 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.433 0.820 -8.474 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.786 1.086 -10.470 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.034 1.576 -12.113 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.575 2.111 -10.479 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.873 0.623 -11.159 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.481 -0.409 -12.412 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.379 -1.424 -11.451 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.094 -1.294 -10.994 1.00 0.00 H new ATOM 378 N GLY A 25 -4.106 -1.548 -6.682 1.00 0.00 N ATOM 379 CA GLY A 25 -3.505 -1.482 -5.365 1.00 0.00 C ATOM 380 C GLY A 25 -2.038 -1.860 -5.419 1.00 0.00 C ATOM 381 O GLY A 25 -1.199 -1.253 -4.744 1.00 0.00 O ATOM 0 H GLY A 25 -4.875 -2.212 -6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.610 -0.474 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.032 -2.152 -4.686 1.00 0.00 H new ATOM 385 N GLU A 26 -1.712 -2.849 -6.253 1.00 0.00 N ATOM 386 CA GLU A 26 -0.329 -3.270 -6.414 1.00 0.00 C ATOM 387 C GLU A 26 0.514 -2.073 -6.835 1.00 0.00 C ATOM 388 O GLU A 26 1.702 -1.994 -6.520 1.00 0.00 O ATOM 389 CB GLU A 26 -0.210 -4.389 -7.451 1.00 0.00 C ATOM 390 CG GLU A 26 0.919 -5.364 -7.162 1.00 0.00 C ATOM 391 CD GLU A 26 0.484 -6.521 -6.283 1.00 0.00 C ATOM 392 OE1 GLU A 26 -0.738 -6.703 -6.099 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.367 -7.249 -5.780 1.00 0.00 O ATOM 0 H GLU A 26 -2.384 -3.366 -6.820 1.00 0.00 H new ATOM 0 HA GLU A 26 0.032 -3.658 -5.462 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.151 -4.937 -7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.055 -3.947 -8.435 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.306 -5.754 -8.103 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.737 -4.832 -6.677 1.00 0.00 H new ATOM 400 N GLN A 27 -0.123 -1.127 -7.533 1.00 0.00 N ATOM 401 CA GLN A 27 0.564 0.081 -7.973 1.00 0.00 C ATOM 402 C GLN A 27 1.134 0.814 -6.766 1.00 0.00 C ATOM 403 O GLN A 27 2.212 1.406 -6.826 1.00 0.00 O ATOM 404 CB GLN A 27 -0.386 1.006 -8.730 1.00 0.00 C ATOM 405 CG GLN A 27 -1.232 0.298 -9.772 1.00 0.00 C ATOM 406 CD GLN A 27 -0.836 0.652 -11.191 1.00 0.00 C ATOM 407 OE1 GLN A 27 -1.394 1.568 -11.791 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.131 -0.078 -11.735 1.00 0.00 N ATOM 0 H GLN A 27 -1.106 -1.178 -7.801 1.00 0.00 H new ATOM 0 HA GLN A 27 1.372 -0.209 -8.645 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.045 1.499 -8.015 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.196 1.788 -9.218 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.144 -0.780 -9.633 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.280 0.555 -9.618 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.566 -0.829 -11.199 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.439 0.112 -12.689 1.00 0.00 H new ATOM 417 N LEU A 28 0.389 0.762 -5.664 1.00 0.00 N ATOM 418 CA LEU A 28 0.803 1.411 -4.422 1.00 0.00 C ATOM 419 C LEU A 28 2.185 0.927 -3.990 1.00 0.00 C ATOM 420 O LEU A 28 3.068 1.728 -3.680 1.00 0.00 O ATOM 421 CB LEU A 28 -0.216 1.131 -3.310 1.00 0.00 C ATOM 422 CG LEU A 28 -0.637 2.354 -2.495 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.464 3.289 -3.355 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.418 1.938 -1.252 1.00 0.00 C ATOM 0 H LEU A 28 -0.506 0.276 -5.606 1.00 0.00 H new ATOM 0 HA LEU A 28 0.851 2.485 -4.602 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.106 0.687 -3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.204 0.388 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 28 0.261 2.877 -2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.760 4.158 -2.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.873 3.614 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.355 2.768 -3.706 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.706 2.826 -0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.313 1.391 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.794 1.299 -0.627 1.00 0.00 H new ATOM 436 N TYR A 29 2.359 -0.391 -3.965 1.00 0.00 N ATOM 437 CA TYR A 29 3.628 -0.993 -3.560 1.00 0.00 C ATOM 438 C TYR A 29 4.737 -0.740 -4.584 1.00 0.00 C ATOM 439 O TYR A 29 5.840 -0.330 -4.225 1.00 0.00 O ATOM 440 CB TYR A 29 3.451 -2.499 -3.347 1.00 0.00 C ATOM 441 CG TYR A 29 4.733 -3.227 -2.998 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.514 -2.827 -1.919 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.161 -4.315 -3.750 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.685 -3.492 -1.598 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.330 -4.983 -3.435 1.00 0.00 C ATOM 446 CZ TYR A 29 7.087 -4.568 -2.360 1.00 0.00 C ATOM 447 OH TYR A 29 8.250 -5.232 -2.044 1.00 0.00 O ATOM 0 H TYR A 29 1.637 -1.065 -4.221 1.00 0.00 H new ATOM 0 HA TYR A 29 3.928 -0.522 -2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.725 -2.660 -2.550 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.032 -2.937 -4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.202 -1.983 -1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.571 -4.644 -4.593 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.280 -3.170 -0.756 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.649 -5.827 -4.029 1.00 0.00 H new ATOM 0 HH TYR A 29 8.390 -5.966 -2.678 1.00 0.00 H new ATOM 457 N LYS A 30 4.452 -1.000 -5.855 1.00 0.00 N ATOM 458 CA LYS A 30 5.444 -0.810 -6.911 1.00 0.00 C ATOM 459 C LYS A 30 5.887 0.647 -7.012 1.00 0.00 C ATOM 460 O LYS A 30 7.063 0.931 -7.237 1.00 0.00 O ATOM 461 CB LYS A 30 4.883 -1.277 -8.254 1.00 0.00 C ATOM 462 CG LYS A 30 3.788 -0.382 -8.797 1.00 0.00 C ATOM 463 CD LYS A 30 3.187 -0.959 -10.067 1.00 0.00 C ATOM 464 CE LYS A 30 4.220 -1.021 -11.181 1.00 0.00 C ATOM 465 NZ LYS A 30 3.654 -0.597 -12.492 1.00 0.00 N ATOM 0 H LYS A 30 3.547 -1.341 -6.180 1.00 0.00 H new ATOM 0 HA LYS A 30 6.317 -1.410 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.694 -1.326 -8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.493 -2.289 -8.143 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.008 -0.260 -8.045 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.192 0.609 -9.001 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.801 -1.959 -9.869 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.342 -0.348 -10.384 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.065 -0.381 -10.927 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.603 -2.038 -11.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.391 -0.654 -13.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.864 -1.223 -12.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.311 0.382 -12.422 1.00 0.00 H new ATOM 479 N LYS A 31 4.942 1.567 -6.851 1.00 0.00 N ATOM 480 CA LYS A 31 5.247 2.990 -6.934 1.00 0.00 C ATOM 481 C LYS A 31 6.244 3.389 -5.854 1.00 0.00 C ATOM 482 O LYS A 31 7.139 4.202 -6.092 1.00 0.00 O ATOM 483 CB LYS A 31 3.969 3.817 -6.810 1.00 0.00 C ATOM 484 CG LYS A 31 4.130 5.254 -7.277 1.00 0.00 C ATOM 485 CD LYS A 31 2.825 5.807 -7.823 1.00 0.00 C ATOM 486 CE LYS A 31 2.657 5.475 -9.295 1.00 0.00 C ATOM 487 NZ LYS A 31 3.380 6.441 -10.167 1.00 0.00 N ATOM 0 H LYS A 31 3.962 1.354 -6.663 1.00 0.00 H new ATOM 0 HA LYS A 31 5.696 3.188 -7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.179 3.341 -7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.644 3.816 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.470 5.872 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.899 5.304 -8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.989 5.396 -7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.801 6.888 -7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.027 4.467 -9.485 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.597 5.479 -9.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.241 6.180 -11.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.010 7.399 -10.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.395 6.419 -9.942 1.00 0.00 H new ATOM 501 N VAL A 32 6.110 2.791 -4.677 1.00 0.00 N ATOM 502 CA VAL A 32 7.030 3.068 -3.583 1.00 0.00 C ATOM 503 C VAL A 32 8.303 2.258 -3.781 1.00 0.00 C ATOM 504 O VAL A 32 9.409 2.770 -3.610 1.00 0.00 O ATOM 505 CB VAL A 32 6.406 2.767 -2.204 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.924 1.330 -2.124 1.00 0.00 C ATOM 507 CG2 VAL A 32 7.398 3.072 -1.093 1.00 0.00 C ATOM 0 H VAL A 32 5.378 2.116 -4.457 1.00 0.00 H new ATOM 0 HA VAL A 32 7.262 4.133 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 32 5.538 3.414 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.489 1.146 -1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.171 1.155 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.765 0.655 -2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.941 2.854 -0.128 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.288 2.456 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.677 4.125 -1.133 1.00 0.00 H new ATOM 517 N SER A 33 8.139 0.993 -4.172 1.00 0.00 N ATOM 518 CA SER A 33 9.273 0.114 -4.433 1.00 0.00 C ATOM 519 C SER A 33 9.929 0.444 -5.778 1.00 0.00 C ATOM 520 O SER A 33 10.856 -0.242 -6.207 1.00 0.00 O ATOM 521 CB SER A 33 8.818 -1.348 -4.420 1.00 0.00 C ATOM 522 OG SER A 33 9.657 -2.138 -3.595 1.00 0.00 O ATOM 0 H SER A 33 7.228 0.556 -4.314 1.00 0.00 H new ATOM 0 HA SER A 33 10.011 0.270 -3.646 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.790 -1.409 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.826 -1.743 -5.436 1.00 0.00 H new ATOM 0 HG SER A 33 10.514 -1.681 -3.467 1.00 0.00 H new ATOM 528 N ALA A 34 9.441 1.495 -6.440 1.00 0.00 N ATOM 529 CA ALA A 34 9.979 1.908 -7.733 1.00 0.00 C ATOM 530 C ALA A 34 11.452 2.294 -7.633 1.00 0.00 C ATOM 531 O ALA A 34 12.129 2.454 -8.649 1.00 0.00 O ATOM 532 CB ALA A 34 9.169 3.065 -8.295 1.00 0.00 C ATOM 0 H ALA A 34 8.674 2.075 -6.100 1.00 0.00 H new ATOM 0 HA ALA A 34 9.905 1.057 -8.410 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.581 3.363 -9.259 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.132 2.755 -8.424 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.212 3.908 -7.606 1.00 0.00 H new ATOM 538 N LYS A 35 11.949 2.439 -6.407 1.00 0.00 N ATOM 539 CA LYS A 35 13.342 2.803 -6.188 1.00 0.00 C ATOM 540 C LYS A 35 14.156 1.590 -5.740 1.00 0.00 C ATOM 541 O LYS A 35 15.385 1.641 -5.688 1.00 0.00 O ATOM 542 CB LYS A 35 13.441 3.910 -5.136 1.00 0.00 C ATOM 543 CG LYS A 35 12.835 5.230 -5.583 1.00 0.00 C ATOM 544 CD LYS A 35 13.859 6.100 -6.298 1.00 0.00 C ATOM 545 CE LYS A 35 14.775 6.813 -5.313 1.00 0.00 C ATOM 546 NZ LYS A 35 14.011 7.646 -4.343 1.00 0.00 N ATOM 0 H LYS A 35 11.407 2.310 -5.553 1.00 0.00 H new ATOM 0 HA LYS A 35 13.750 3.167 -7.131 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.941 3.580 -4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.490 4.068 -4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.992 5.038 -6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.444 5.764 -4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.456 5.483 -6.969 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.344 6.836 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 35 15.367 6.076 -4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.475 7.444 -5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.624 8.401 -3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.189 8.068 -4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.686 7.051 -3.555 1.00 0.00 H new ATOM 560 N THR A 36 13.462 0.499 -5.420 1.00 0.00 N ATOM 561 CA THR A 36 14.116 -0.729 -4.982 1.00 0.00 C ATOM 562 C THR A 36 13.079 -1.779 -4.600 1.00 0.00 C ATOM 563 O THR A 36 11.988 -1.444 -4.138 1.00 0.00 O ATOM 564 CB THR A 36 15.040 -0.451 -3.793 1.00 0.00 C ATOM 565 OG1 THR A 36 15.490 -1.665 -3.218 1.00 0.00 O ATOM 566 CG2 THR A 36 14.382 0.359 -2.697 1.00 0.00 C ATOM 0 H THR A 36 12.444 0.442 -5.457 1.00 0.00 H new ATOM 0 HA THR A 36 14.714 -1.110 -5.810 1.00 0.00 H new ATOM 0 HB THR A 36 15.869 0.128 -4.200 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.081 -1.469 -2.461 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.093 0.519 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.065 1.322 -3.097 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.514 -0.180 -2.317 1.00 0.00 H new ATOM 574 N SER A 37 13.423 -3.050 -4.790 1.00 0.00 N ATOM 575 CA SER A 37 12.514 -4.148 -4.461 1.00 0.00 C ATOM 576 C SER A 37 12.634 -4.535 -2.989 1.00 0.00 C ATOM 577 O SER A 37 12.614 -5.715 -2.640 1.00 0.00 O ATOM 578 CB SER A 37 12.807 -5.360 -5.345 1.00 0.00 C ATOM 579 OG SER A 37 11.706 -6.249 -5.374 1.00 0.00 O ATOM 0 H SER A 37 14.322 -3.346 -5.169 1.00 0.00 H new ATOM 0 HA SER A 37 11.494 -3.810 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.037 -5.028 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.689 -5.881 -4.972 1.00 0.00 H new ATOM 0 HG SER A 37 11.491 -6.533 -4.461 1.00 0.00 H new ATOM 585 N ASN A 38 12.738 -3.528 -2.131 1.00 0.00 N ATOM 586 CA ASN A 38 12.842 -3.750 -0.697 1.00 0.00 C ATOM 587 C ASN A 38 11.466 -4.051 -0.108 1.00 0.00 C ATOM 588 O ASN A 38 10.653 -3.147 0.084 1.00 0.00 O ATOM 589 CB ASN A 38 13.449 -2.527 -0.014 1.00 0.00 C ATOM 590 CG ASN A 38 14.888 -2.744 0.409 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.340 -3.879 0.560 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.617 -1.651 0.603 1.00 0.00 N ATOM 0 H ASN A 38 12.752 -2.546 -2.406 1.00 0.00 H new ATOM 0 HA ASN A 38 13.493 -4.607 -0.524 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.399 -1.675 -0.693 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.852 -2.272 0.862 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.593 -1.733 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.201 -0.730 0.466 1.00 0.00 H new ATOM 599 N GLU A 39 11.205 -5.324 0.168 1.00 0.00 N ATOM 600 CA GLU A 39 9.919 -5.732 0.723 1.00 0.00 C ATOM 601 C GLU A 39 9.689 -5.133 2.109 1.00 0.00 C ATOM 602 O GLU A 39 8.548 -4.920 2.520 1.00 0.00 O ATOM 603 CB GLU A 39 9.835 -7.258 0.794 1.00 0.00 C ATOM 604 CG GLU A 39 8.778 -7.848 -0.125 1.00 0.00 C ATOM 605 CD GLU A 39 7.609 -8.435 0.640 1.00 0.00 C ATOM 606 OE1 GLU A 39 7.854 -9.173 1.618 1.00 0.00 O ATOM 607 OE2 GLU A 39 6.452 -8.157 0.263 1.00 0.00 O ATOM 0 H GLU A 39 11.863 -6.088 0.017 1.00 0.00 H new ATOM 0 HA GLU A 39 9.139 -5.356 0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.806 -7.680 0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.620 -7.555 1.820 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.414 -7.073 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.230 -8.623 -0.743 1.00 0.00 H new ATOM 614 N GLU A 40 10.774 -4.870 2.829 1.00 0.00 N ATOM 615 CA GLU A 40 10.679 -4.302 4.171 1.00 0.00 C ATOM 616 C GLU A 40 10.514 -2.788 4.123 1.00 0.00 C ATOM 617 O GLU A 40 9.955 -2.185 5.035 1.00 0.00 O ATOM 618 CB GLU A 40 11.919 -4.663 4.991 1.00 0.00 C ATOM 619 CG GLU A 40 11.674 -5.766 6.005 1.00 0.00 C ATOM 620 CD GLU A 40 11.649 -5.251 7.431 1.00 0.00 C ATOM 621 OE1 GLU A 40 12.397 -4.296 7.728 1.00 0.00 O ATOM 622 OE2 GLU A 40 10.881 -5.800 8.249 1.00 0.00 O ATOM 0 H GLU A 40 11.727 -5.040 2.508 1.00 0.00 H new ATOM 0 HA GLU A 40 9.796 -4.726 4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.715 -4.973 4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.272 -3.773 5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.726 -6.255 5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.453 -6.522 5.909 1.00 0.00 H new ATOM 629 N ALA A 41 11.003 -2.178 3.053 1.00 0.00 N ATOM 630 CA ALA A 41 10.911 -0.735 2.890 1.00 0.00 C ATOM 631 C ALA A 41 9.535 -0.314 2.402 1.00 0.00 C ATOM 632 O ALA A 41 8.763 0.304 3.135 1.00 0.00 O ATOM 633 CB ALA A 41 11.973 -0.255 1.932 1.00 0.00 C ATOM 0 H ALA A 41 11.468 -2.661 2.284 1.00 0.00 H new ATOM 0 HA ALA A 41 11.071 -0.277 3.866 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.897 0.826 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.958 -0.509 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.833 -0.735 0.963 1.00 0.00 H new ATOM 639 N ALA A 42 9.233 -0.651 1.155 1.00 0.00 N ATOM 640 CA ALA A 42 7.956 -0.308 0.563 1.00 0.00 C ATOM 641 C ALA A 42 6.819 -0.901 1.378 1.00 0.00 C ATOM 642 O ALA A 42 5.747 -0.307 1.492 1.00 0.00 O ATOM 643 CB ALA A 42 7.905 -0.780 -0.881 1.00 0.00 C ATOM 0 H ALA A 42 9.861 -1.163 0.536 1.00 0.00 H new ATOM 0 HA ALA A 42 7.841 0.776 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.941 -0.517 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.702 -0.300 -1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.035 -1.862 -0.915 1.00 0.00 H new ATOM 649 N GLY A 43 7.070 -2.063 1.976 1.00 0.00 N ATOM 650 CA GLY A 43 6.064 -2.693 2.805 1.00 0.00 C ATOM 651 C GLY A 43 5.734 -1.829 4.001 1.00 0.00 C ATOM 652 O GLY A 43 4.612 -1.848 4.505 1.00 0.00 O ATOM 0 H GLY A 43 7.949 -2.575 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.162 -2.870 2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.421 -3.666 3.142 1.00 0.00 H new ATOM 656 N LYS A 44 6.719 -1.050 4.446 1.00 0.00 N ATOM 657 CA LYS A 44 6.525 -0.154 5.579 1.00 0.00 C ATOM 658 C LYS A 44 5.655 1.030 5.168 1.00 0.00 C ATOM 659 O LYS A 44 4.671 1.355 5.833 1.00 0.00 O ATOM 660 CB LYS A 44 7.872 0.331 6.120 1.00 0.00 C ATOM 661 CG LYS A 44 8.606 -0.724 6.933 1.00 0.00 C ATOM 662 CD LYS A 44 8.054 -0.834 8.346 1.00 0.00 C ATOM 663 CE LYS A 44 6.883 -1.805 8.417 1.00 0.00 C ATOM 664 NZ LYS A 44 7.034 -2.790 9.526 1.00 0.00 N ATOM 0 H LYS A 44 7.654 -1.023 4.040 1.00 0.00 H new ATOM 0 HA LYS A 44 6.018 -0.702 6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.501 0.640 5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.711 1.212 6.741 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.523 -1.690 6.434 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.667 -0.477 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.843 -1.165 9.021 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.733 0.149 8.689 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.957 -1.246 8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.797 -2.337 7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.214 -3.430 9.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.903 -3.343 9.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.090 -2.285 10.434 1.00 0.00 H new ATOM 678 N ILE A 45 6.018 1.660 4.053 1.00 0.00 N ATOM 679 CA ILE A 45 5.265 2.797 3.536 1.00 0.00 C ATOM 680 C ILE A 45 3.879 2.356 3.075 1.00 0.00 C ATOM 681 O ILE A 45 2.883 3.030 3.337 1.00 0.00 O ATOM 682 CB ILE A 45 5.985 3.462 2.347 1.00 0.00 C ATOM 683 CG1 ILE A 45 7.328 4.052 2.773 1.00 0.00 C ATOM 684 CG2 ILE A 45 5.117 4.546 1.723 1.00 0.00 C ATOM 685 CD1 ILE A 45 8.116 4.579 1.604 1.00 0.00 C ATOM 0 H ILE A 45 6.829 1.401 3.491 1.00 0.00 H new ATOM 0 HA ILE A 45 5.180 3.517 4.349 1.00 0.00 H new ATOM 0 HB ILE A 45 6.169 2.687 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.158 4.858 3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 45 7.911 3.288 3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.648 5.000 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.186 4.106 1.366 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.895 5.309 2.469 1.00 0.00 H new ATOM 0 HD11 ILE A 45 9.062 4.988 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.311 3.769 0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.546 5.363 1.105 1.00 0.00 H new ATOM 697 N THR A 46 3.825 1.218 2.386 1.00 0.00 N ATOM 698 CA THR A 46 2.561 0.684 1.889 1.00 0.00 C ATOM 699 C THR A 46 1.540 0.586 3.020 1.00 0.00 C ATOM 700 O THR A 46 0.350 0.828 2.820 1.00 0.00 O ATOM 701 CB THR A 46 2.777 -0.689 1.243 1.00 0.00 C ATOM 702 OG1 THR A 46 3.721 -0.602 0.189 1.00 0.00 O ATOM 703 CG2 THR A 46 1.514 -1.299 0.670 1.00 0.00 C ATOM 0 H THR A 46 4.641 0.649 2.160 1.00 0.00 H new ATOM 0 HA THR A 46 2.173 1.366 1.132 1.00 0.00 H new ATOM 0 HB THR A 46 3.133 -1.329 2.051 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.626 -0.700 0.552 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.746 -2.269 0.230 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.779 -1.427 1.465 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.108 -0.640 -0.098 1.00 0.00 H new ATOM 711 N GLY A 47 2.017 0.238 4.215 1.00 0.00 N ATOM 712 CA GLY A 47 1.136 0.125 5.360 1.00 0.00 C ATOM 713 C GLY A 47 0.480 1.447 5.705 1.00 0.00 C ATOM 714 O GLY A 47 -0.689 1.484 6.089 1.00 0.00 O ATOM 0 H GLY A 47 2.998 0.033 4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.366 -0.618 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.703 -0.234 6.219 1.00 0.00 H new ATOM 718 N MET A 48 1.229 2.538 5.553 1.00 0.00 N ATOM 719 CA MET A 48 0.698 3.868 5.838 1.00 0.00 C ATOM 720 C MET A 48 -0.359 4.235 4.804 1.00 0.00 C ATOM 721 O MET A 48 -1.492 4.567 5.150 1.00 0.00 O ATOM 722 CB MET A 48 1.822 4.908 5.843 1.00 0.00 C ATOM 723 CG MET A 48 2.883 4.650 6.901 1.00 0.00 C ATOM 724 SD MET A 48 3.549 6.172 7.602 1.00 0.00 S ATOM 725 CE MET A 48 5.180 5.628 8.101 1.00 0.00 C ATOM 0 H MET A 48 2.199 2.527 5.236 1.00 0.00 H new ATOM 0 HA MET A 48 0.239 3.858 6.827 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.296 4.924 4.861 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.391 5.896 6.005 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.455 4.044 7.699 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.695 4.071 6.462 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.737 6.473 8.505 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.088 4.855 8.864 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.709 5.224 7.238 1.00 0.00 H new ATOM 735 N ILE A 49 0.014 4.155 3.529 1.00 0.00 N ATOM 736 CA ILE A 49 -0.910 4.462 2.442 1.00 0.00 C ATOM 737 C ILE A 49 -2.001 3.396 2.330 1.00 0.00 C ATOM 738 O ILE A 49 -2.885 3.489 1.478 1.00 0.00 O ATOM 739 CB ILE A 49 -0.177 4.573 1.091 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.086 5.428 1.229 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.105 5.154 0.030 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.296 4.832 0.543 1.00 0.00 C ATOM 0 H ILE A 49 0.948 3.881 3.224 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.365 5.424 2.678 1.00 0.00 H new ATOM 0 HB ILE A 49 0.122 3.573 0.779 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.893 6.417 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.309 5.565 2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.573 5.226 -0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.973 4.505 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.434 6.147 0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.154 5.490 0.682 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.515 3.855 0.975 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.092 4.721 -0.522 1.00 0.00 H new ATOM 754 N LEU A 50 -1.945 2.392 3.208 1.00 0.00 N ATOM 755 CA LEU A 50 -2.935 1.323 3.217 1.00 0.00 C ATOM 756 C LEU A 50 -4.255 1.811 3.815 1.00 0.00 C ATOM 757 O LEU A 50 -5.148 1.015 4.101 1.00 0.00 O ATOM 758 CB LEU A 50 -2.412 0.124 4.014 1.00 0.00 C ATOM 759 CG LEU A 50 -2.670 -1.243 3.376 1.00 0.00 C ATOM 760 CD1 LEU A 50 -4.162 -1.459 3.167 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.918 -1.369 2.058 1.00 0.00 C ATOM 0 H LEU A 50 -1.222 2.301 3.921 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.114 1.016 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.338 0.244 4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.869 0.138 5.003 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.303 -2.015 4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.328 -2.436 2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.674 -1.414 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.554 -0.682 2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.114 -2.347 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.253 -0.591 1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.848 -1.259 2.237 1.00 0.00 H new ATOM 773 N ASP A 51 -4.375 3.125 3.991 1.00 0.00 N ATOM 774 CA ASP A 51 -5.583 3.717 4.543 1.00 0.00 C ATOM 775 C ASP A 51 -6.675 3.802 3.479 1.00 0.00 C ATOM 776 O ASP A 51 -7.863 3.859 3.801 1.00 0.00 O ATOM 777 CB ASP A 51 -5.276 5.113 5.095 1.00 0.00 C ATOM 778 CG ASP A 51 -5.629 5.255 6.565 1.00 0.00 C ATOM 779 OD1 ASP A 51 -5.901 4.223 7.215 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.630 6.399 7.065 1.00 0.00 O ATOM 0 H ASP A 51 -3.646 3.799 3.757 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.941 3.083 5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.216 5.328 4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.829 5.856 4.520 1.00 0.00 H new ATOM 785 N LEU A 52 -6.271 3.806 2.208 1.00 0.00 N ATOM 786 CA LEU A 52 -7.224 3.882 1.109 1.00 0.00 C ATOM 787 C LEU A 52 -7.704 2.487 0.706 1.00 0.00 C ATOM 788 O LEU A 52 -6.898 1.638 0.324 1.00 0.00 O ATOM 789 CB LEU A 52 -6.587 4.576 -0.096 1.00 0.00 C ATOM 790 CG LEU A 52 -6.402 6.089 0.045 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.618 6.420 1.305 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.701 6.647 -1.182 1.00 0.00 C ATOM 0 H LEU A 52 -5.294 3.758 1.919 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.083 4.462 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.613 4.123 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.203 4.382 -0.974 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.385 6.552 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.498 7.500 1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.157 6.049 2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.636 5.949 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.575 7.724 -1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.724 6.176 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.301 6.442 -2.069 1.00 0.00 H new ATOM 804 N PRO A 53 -9.025 2.227 0.790 1.00 0.00 N ATOM 805 CA PRO A 53 -9.597 0.925 0.431 1.00 0.00 C ATOM 806 C PRO A 53 -9.015 0.375 -0.875 1.00 0.00 C ATOM 807 O PRO A 53 -8.315 1.084 -1.596 1.00 0.00 O ATOM 808 CB PRO A 53 -11.085 1.224 0.262 1.00 0.00 C ATOM 809 CG PRO A 53 -11.353 2.427 1.105 1.00 0.00 C ATOM 810 CD PRO A 53 -10.054 3.179 1.248 1.00 0.00 C ATOM 0 HA PRO A 53 -9.383 0.166 1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.330 1.415 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.693 0.378 0.582 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.112 3.058 0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.735 2.133 2.082 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.052 4.087 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.883 3.483 2.281 1.00 0.00 H new ATOM 818 N PRO A 54 -9.300 -0.901 -1.199 1.00 0.00 N ATOM 819 CA PRO A 54 -8.800 -1.543 -2.421 1.00 0.00 C ATOM 820 C PRO A 54 -9.079 -0.718 -3.676 1.00 0.00 C ATOM 821 O PRO A 54 -8.160 -0.331 -4.392 1.00 0.00 O ATOM 822 CB PRO A 54 -9.558 -2.881 -2.474 1.00 0.00 C ATOM 823 CG PRO A 54 -10.639 -2.773 -1.449 1.00 0.00 C ATOM 824 CD PRO A 54 -10.126 -1.823 -0.409 1.00 0.00 C ATOM 0 HA PRO A 54 -7.716 -1.658 -2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -9.975 -3.056 -3.466 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -8.893 -3.717 -2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.563 -2.404 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.862 -3.747 -1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -10.937 -1.304 0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.543 -2.335 0.356 1.00 0.00 H new ATOM 832 N GLN A 55 -10.350 -0.457 -3.945 1.00 0.00 N ATOM 833 CA GLN A 55 -10.731 0.328 -5.116 1.00 0.00 C ATOM 834 C GLN A 55 -10.499 1.825 -4.887 1.00 0.00 C ATOM 835 O GLN A 55 -10.044 2.539 -5.782 1.00 0.00 O ATOM 836 CB GLN A 55 -12.192 0.075 -5.486 1.00 0.00 C ATOM 837 CG GLN A 55 -12.572 -1.397 -5.492 1.00 0.00 C ATOM 838 CD GLN A 55 -13.697 -1.706 -6.462 1.00 0.00 C ATOM 839 OE1 GLN A 55 -13.964 -0.939 -7.387 1.00 0.00 O ATOM 840 NE2 GLN A 55 -14.365 -2.835 -6.256 1.00 0.00 N ATOM 0 H GLN A 55 -11.133 -0.774 -3.373 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.097 0.008 -5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.833 0.604 -4.781 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.386 0.496 -6.472 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.698 -1.993 -5.754 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.872 -1.695 -4.487 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.111 -3.443 -5.477 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -15.132 -3.094 -6.877 1.00 0.00 H new ATOM 849 N GLU A 56 -10.833 2.296 -3.686 1.00 0.00 N ATOM 850 CA GLU A 56 -10.689 3.711 -3.335 1.00 0.00 C ATOM 851 C GLU A 56 -9.242 4.200 -3.447 1.00 0.00 C ATOM 852 O GLU A 56 -8.993 5.405 -3.464 1.00 0.00 O ATOM 853 CB GLU A 56 -11.206 3.954 -1.915 1.00 0.00 C ATOM 854 CG GLU A 56 -12.147 5.141 -1.802 1.00 0.00 C ATOM 855 CD GLU A 56 -11.454 6.392 -1.292 1.00 0.00 C ATOM 856 OE1 GLU A 56 -11.133 6.446 -0.086 1.00 0.00 O ATOM 857 OE2 GLU A 56 -11.232 7.319 -2.101 1.00 0.00 O ATOM 0 H GLU A 56 -11.207 1.716 -2.935 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.282 4.279 -4.052 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.722 3.059 -1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.356 4.111 -1.250 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.585 5.346 -2.779 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.968 4.886 -1.131 1.00 0.00 H new ATOM 864 N VAL A 57 -8.294 3.275 -3.527 1.00 0.00 N ATOM 865 CA VAL A 57 -6.891 3.649 -3.638 1.00 0.00 C ATOM 866 C VAL A 57 -6.498 3.843 -5.102 1.00 0.00 C ATOM 867 O VAL A 57 -5.575 4.596 -5.412 1.00 0.00 O ATOM 868 CB VAL A 57 -5.975 2.597 -2.980 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.096 1.260 -3.686 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.529 3.068 -2.953 1.00 0.00 C ATOM 0 H VAL A 57 -8.469 2.270 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.760 4.593 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.302 2.467 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.441 0.534 -3.205 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.127 0.911 -3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.807 1.373 -4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.907 2.306 -2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.184 3.241 -3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.459 3.995 -2.384 1.00 0.00 H new ATOM 880 N PHE A 58 -7.212 3.157 -5.995 1.00 0.00 N ATOM 881 CA PHE A 58 -6.951 3.242 -7.437 1.00 0.00 C ATOM 882 C PHE A 58 -6.681 4.683 -7.886 1.00 0.00 C ATOM 883 O PHE A 58 -5.627 4.967 -8.453 1.00 0.00 O ATOM 884 CB PHE A 58 -8.125 2.667 -8.244 1.00 0.00 C ATOM 885 CG PHE A 58 -8.309 1.181 -8.134 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.688 0.448 -7.137 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.120 0.520 -9.042 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.875 -0.919 -7.049 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.310 -0.842 -8.961 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.689 -1.564 -7.964 1.00 0.00 C ATOM 0 H PHE A 58 -7.979 2.533 -5.746 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.057 2.649 -7.629 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -9.043 3.156 -7.918 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.983 2.923 -9.294 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.052 0.948 -6.422 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.610 1.080 -9.824 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.387 -1.483 -6.268 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.944 -1.343 -9.677 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.838 -2.632 -7.897 1.00 0.00 H new ATOM 900 N PRO A 59 -7.627 5.619 -7.649 1.00 0.00 N ATOM 901 CA PRO A 59 -7.455 7.022 -8.051 1.00 0.00 C ATOM 902 C PRO A 59 -6.191 7.646 -7.470 1.00 0.00 C ATOM 903 O PRO A 59 -5.531 8.454 -8.123 1.00 0.00 O ATOM 904 CB PRO A 59 -8.695 7.719 -7.483 1.00 0.00 C ATOM 905 CG PRO A 59 -9.704 6.637 -7.330 1.00 0.00 C ATOM 906 CD PRO A 59 -8.927 5.397 -6.982 1.00 0.00 C ATOM 0 HA PRO A 59 -7.352 7.117 -9.132 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.478 8.195 -6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.052 8.500 -8.154 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.423 6.880 -6.547 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.270 6.498 -8.251 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.813 5.282 -5.904 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.420 4.496 -7.348 1.00 0.00 H new ATOM 914 N LEU A 60 -5.868 7.275 -6.237 1.00 0.00 N ATOM 915 CA LEU A 60 -4.689 7.803 -5.563 1.00 0.00 C ATOM 916 C LEU A 60 -3.411 7.327 -6.243 1.00 0.00 C ATOM 917 O LEU A 60 -2.565 8.132 -6.632 1.00 0.00 O ATOM 918 CB LEU A 60 -4.693 7.380 -4.090 1.00 0.00 C ATOM 919 CG LEU A 60 -3.354 7.534 -3.353 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.450 8.590 -2.269 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.906 6.205 -2.761 1.00 0.00 C ATOM 0 H LEU A 60 -6.407 6.609 -5.683 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.720 8.891 -5.623 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.447 7.966 -3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.002 6.336 -4.031 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.608 7.856 -4.079 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.489 8.680 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.715 9.548 -2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.215 8.303 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.956 6.339 -2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.656 5.850 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.785 5.473 -3.560 1.00 0.00 H new ATOM 933 N LEU A 61 -3.271 6.012 -6.366 1.00 0.00 N ATOM 934 CA LEU A 61 -2.087 5.419 -6.980 1.00 0.00 C ATOM 935 C LEU A 61 -1.961 5.758 -8.468 1.00 0.00 C ATOM 936 O LEU A 61 -1.033 5.294 -9.128 1.00 0.00 O ATOM 937 CB LEU A 61 -2.091 3.897 -6.804 1.00 0.00 C ATOM 938 CG LEU A 61 -3.442 3.211 -7.039 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.506 2.575 -8.416 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.696 2.167 -5.966 1.00 0.00 C ATOM 0 H LEU A 61 -3.964 5.334 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.227 5.849 -6.467 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.360 3.467 -7.489 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.756 3.664 -5.793 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.219 3.973 -6.984 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.476 2.097 -8.551 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.370 3.343 -9.178 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.718 1.828 -8.509 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.659 1.688 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.906 1.416 -5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.706 2.646 -4.987 1.00 0.00 H new ATOM 952 N GLU A 62 -2.883 6.559 -9.002 1.00 0.00 N ATOM 953 CA GLU A 62 -2.834 6.926 -10.415 1.00 0.00 C ATOM 954 C GLU A 62 -2.312 8.352 -10.588 1.00 0.00 C ATOM 955 O GLU A 62 -1.898 8.744 -11.679 1.00 0.00 O ATOM 956 CB GLU A 62 -4.224 6.798 -11.047 1.00 0.00 C ATOM 957 CG GLU A 62 -4.401 5.534 -11.877 1.00 0.00 C ATOM 958 CD GLU A 62 -4.607 5.821 -13.351 1.00 0.00 C ATOM 959 OE1 GLU A 62 -3.923 6.722 -13.882 1.00 0.00 O ATOM 960 OE2 GLU A 62 -5.450 5.144 -13.975 1.00 0.00 O ATOM 0 H GLU A 62 -3.664 6.962 -8.484 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.150 6.243 -10.919 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.976 6.813 -10.258 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.408 7.667 -11.679 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.523 4.899 -11.755 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.255 4.973 -11.498 1.00 0.00 H new ATOM 967 N SER A 63 -2.320 9.118 -9.500 1.00 0.00 N ATOM 968 CA SER A 63 -1.833 10.492 -9.530 1.00 0.00 C ATOM 969 C SER A 63 -0.562 10.623 -8.692 1.00 0.00 C ATOM 970 O SER A 63 -0.574 10.372 -7.487 1.00 0.00 O ATOM 971 CB SER A 63 -2.905 11.451 -9.009 1.00 0.00 C ATOM 972 OG SER A 63 -3.368 12.304 -10.042 1.00 0.00 O ATOM 0 H SER A 63 -2.658 8.810 -8.588 1.00 0.00 H new ATOM 0 HA SER A 63 -1.603 10.753 -10.563 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.740 10.882 -8.601 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.498 12.049 -8.194 1.00 0.00 H new ATOM 0 HG SER A 63 -4.054 12.907 -9.686 1.00 0.00 H new ATOM 978 N ASP A 64 0.534 11.011 -9.338 1.00 0.00 N ATOM 979 CA ASP A 64 1.813 11.166 -8.649 1.00 0.00 C ATOM 980 C ASP A 64 1.693 12.143 -7.482 1.00 0.00 C ATOM 981 O ASP A 64 2.206 11.890 -6.394 1.00 0.00 O ATOM 982 CB ASP A 64 2.887 11.653 -9.625 1.00 0.00 C ATOM 983 CG ASP A 64 3.949 10.603 -9.887 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.742 10.317 -8.965 1.00 0.00 O ATOM 985 OD2 ASP A 64 3.988 10.069 -11.015 1.00 0.00 O ATOM 0 H ASP A 64 0.563 11.224 -10.335 1.00 0.00 H new ATOM 0 HA ASP A 64 2.102 10.192 -8.255 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.417 11.934 -10.568 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.358 12.550 -9.224 1.00 0.00 H new ATOM 990 N GLU A 65 1.008 13.253 -7.720 1.00 0.00 N ATOM 991 CA GLU A 65 0.816 14.268 -6.691 1.00 0.00 C ATOM 992 C GLU A 65 0.069 13.687 -5.497 1.00 0.00 C ATOM 993 O GLU A 65 0.461 13.886 -4.348 1.00 0.00 O ATOM 994 CB GLU A 65 0.048 15.461 -7.259 1.00 0.00 C ATOM 995 CG GLU A 65 0.949 16.541 -7.838 1.00 0.00 C ATOM 996 CD GLU A 65 1.859 17.164 -6.798 1.00 0.00 C ATOM 997 OE1 GLU A 65 1.828 16.715 -5.633 1.00 0.00 O ATOM 998 OE2 GLU A 65 2.605 18.102 -7.148 1.00 0.00 O ATOM 0 H GLU A 65 0.575 13.474 -8.617 1.00 0.00 H new ATOM 0 HA GLU A 65 1.797 14.606 -6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.631 15.110 -8.036 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.567 15.896 -6.471 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.556 16.113 -8.636 1.00 0.00 H new ATOM 0 HG3 GLU A 65 0.333 17.319 -8.289 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.004 12.959 -5.782 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.806 12.339 -4.736 1.00 0.00 C ATOM 1007 C LEU A 66 -0.974 11.340 -3.940 1.00 0.00 C ATOM 1008 O LEU A 66 -1.202 11.131 -2.747 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.020 11.639 -5.349 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.361 11.996 -4.709 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.325 11.723 -3.215 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.708 13.453 -4.981 1.00 0.00 C ATOM 0 H LEU A 66 -1.338 12.784 -6.730 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.150 13.120 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.064 11.883 -6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.875 10.561 -5.276 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.135 11.370 -5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.288 11.983 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.120 10.666 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.541 12.324 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.666 13.691 -4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.933 14.096 -4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.774 13.617 -6.057 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.009 10.723 -4.610 1.00 0.00 N ATOM 1025 CA PHE A 67 0.859 9.744 -3.971 1.00 0.00 C ATOM 1026 C PHE A 67 1.929 10.426 -3.129 1.00 0.00 C ATOM 1027 O PHE A 67 2.107 10.101 -1.957 1.00 0.00 O ATOM 1028 CB PHE A 67 1.523 8.856 -5.021 1.00 0.00 C ATOM 1029 CG PHE A 67 1.860 7.489 -4.504 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.859 6.645 -4.059 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.173 7.050 -4.459 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.160 5.388 -3.579 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.480 5.791 -3.979 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.469 4.959 -3.538 1.00 0.00 C ATOM 0 H PHE A 67 0.192 10.884 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 67 0.241 9.129 -3.316 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.859 8.760 -5.880 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.434 9.339 -5.374 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.169 6.974 -4.088 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.965 7.699 -4.803 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.369 4.739 -3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.507 5.458 -3.949 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.704 3.974 -3.162 1.00 0.00 H new ATOM 1044 N GLU A 68 2.642 11.366 -3.741 1.00 0.00 N ATOM 1045 CA GLU A 68 3.712 12.096 -3.066 1.00 0.00 C ATOM 1046 C GLU A 68 3.304 12.545 -1.662 1.00 0.00 C ATOM 1047 O GLU A 68 4.071 12.394 -0.713 1.00 0.00 O ATOM 1048 CB GLU A 68 4.128 13.308 -3.903 1.00 0.00 C ATOM 1049 CG GLU A 68 4.908 12.943 -5.158 1.00 0.00 C ATOM 1050 CD GLU A 68 5.711 14.108 -5.706 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.200 14.926 -4.899 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.847 14.202 -6.944 1.00 0.00 O ATOM 0 H GLU A 68 2.497 11.643 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 68 4.557 11.416 -2.960 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.236 13.865 -4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.735 13.972 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.581 12.116 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.215 12.593 -5.923 1.00 0.00 H new ATOM 1059 N GLN A 69 2.102 13.105 -1.534 1.00 0.00 N ATOM 1060 CA GLN A 69 1.611 13.577 -0.240 1.00 0.00 C ATOM 1061 C GLN A 69 1.511 12.431 0.761 1.00 0.00 C ATOM 1062 O GLN A 69 2.104 12.478 1.839 1.00 0.00 O ATOM 1063 CB GLN A 69 0.248 14.250 -0.402 1.00 0.00 C ATOM 1064 CG GLN A 69 0.328 15.607 -1.083 1.00 0.00 C ATOM 1065 CD GLN A 69 -0.467 16.675 -0.361 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -0.378 16.816 0.858 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.253 17.432 -1.116 1.00 0.00 N ATOM 0 H GLN A 69 1.452 13.243 -2.308 1.00 0.00 H new ATOM 0 HA GLN A 69 2.325 14.305 0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.406 13.598 -0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.210 14.370 0.580 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.371 15.917 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.038 15.517 -2.106 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.294 17.278 -2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -1.816 18.168 -0.689 1.00 0.00 H new ATOM 1076 N HIS A 70 0.754 11.406 0.402 1.00 0.00 N ATOM 1077 CA HIS A 70 0.583 10.254 1.278 1.00 0.00 C ATOM 1078 C HIS A 70 1.920 9.550 1.485 1.00 0.00 C ATOM 1079 O HIS A 70 2.333 9.297 2.617 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.447 9.282 0.701 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.809 9.443 1.300 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.122 9.033 2.581 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.945 9.975 0.791 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.390 9.306 2.834 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.912 9.878 1.764 1.00 0.00 N ATOM 0 H HIS A 70 0.251 11.346 -0.483 1.00 0.00 H new ATOM 0 HA HIS A 70 0.216 10.605 2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.512 9.429 -0.377 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.104 8.260 0.864 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.069 10.397 -0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.910 9.097 3.757 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.877 10.196 1.674 1.00 0.00 H new ATOM 1093 N TYR A 71 2.594 9.247 0.382 1.00 0.00 N ATOM 1094 CA TYR A 71 3.891 8.582 0.425 1.00 0.00 C ATOM 1095 C TYR A 71 4.954 9.491 1.053 1.00 0.00 C ATOM 1096 O TYR A 71 6.039 9.031 1.410 1.00 0.00 O ATOM 1097 CB TYR A 71 4.299 8.158 -0.997 1.00 0.00 C ATOM 1098 CG TYR A 71 5.793 8.086 -1.243 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.576 7.153 -0.578 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.415 8.943 -2.144 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.936 7.076 -0.801 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.777 8.871 -2.372 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.532 7.937 -1.698 1.00 0.00 C ATOM 1104 OH TYR A 71 9.887 7.861 -1.920 1.00 0.00 O ATOM 0 H TYR A 71 2.261 9.453 -0.560 1.00 0.00 H new ATOM 0 HA TYR A 71 3.812 7.693 1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.864 7.181 -1.207 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.863 8.860 -1.708 1.00 0.00 H new ATOM 0 HD1 TYR A 71 6.114 6.476 0.125 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.825 9.676 -2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.531 6.344 -0.275 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.246 9.544 -3.075 1.00 0.00 H new ATOM 0 HH TYR A 71 10.149 8.536 -2.581 1.00 0.00 H new ATOM 1114 N LYS A 72 4.640 10.780 1.187 1.00 0.00 N ATOM 1115 CA LYS A 72 5.575 11.739 1.774 1.00 0.00 C ATOM 1116 C LYS A 72 5.891 11.373 3.222 1.00 0.00 C ATOM 1117 O LYS A 72 7.020 11.007 3.545 1.00 0.00 O ATOM 1118 CB LYS A 72 5.004 13.159 1.707 1.00 0.00 C ATOM 1119 CG LYS A 72 5.813 14.099 0.830 1.00 0.00 C ATOM 1120 CD LYS A 72 6.880 14.824 1.632 1.00 0.00 C ATOM 1121 CE LYS A 72 8.165 14.017 1.706 1.00 0.00 C ATOM 1122 NZ LYS A 72 9.363 14.864 1.444 1.00 0.00 N ATOM 0 H LYS A 72 3.748 11.183 0.898 1.00 0.00 H new ATOM 0 HA LYS A 72 6.499 11.703 1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.982 13.113 1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.954 13.569 2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.282 13.534 0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.149 14.827 0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.083 15.793 1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.511 15.016 2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.251 13.559 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.127 13.205 0.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 10.221 14.279 1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.292 15.281 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 9.413 15.624 2.152 1.00 0.00 H new ATOM 1136 N GLU A 73 4.887 11.476 4.092 1.00 0.00 N ATOM 1137 CA GLU A 73 5.069 11.155 5.505 1.00 0.00 C ATOM 1138 C GLU A 73 5.679 9.769 5.665 1.00 0.00 C ATOM 1139 O GLU A 73 6.546 9.550 6.512 1.00 0.00 O ATOM 1140 CB GLU A 73 3.734 11.226 6.251 1.00 0.00 C ATOM 1141 CG GLU A 73 3.370 12.627 6.710 1.00 0.00 C ATOM 1142 CD GLU A 73 1.970 13.034 6.292 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.000 12.434 6.804 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.841 13.950 5.453 1.00 0.00 O ATOM 0 H GLU A 73 3.945 11.778 3.844 1.00 0.00 H new ATOM 0 HA GLU A 73 5.750 11.891 5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.944 10.848 5.602 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.776 10.568 7.119 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.451 12.682 7.796 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.088 13.337 6.300 1.00 0.00 H new ATOM 1151 N ALA A 74 5.225 8.839 4.834 1.00 0.00 N ATOM 1152 CA ALA A 74 5.728 7.474 4.868 1.00 0.00 C ATOM 1153 C ALA A 74 7.166 7.421 4.383 1.00 0.00 C ATOM 1154 O ALA A 74 7.943 6.561 4.801 1.00 0.00 O ATOM 1155 CB ALA A 74 4.862 6.568 4.012 1.00 0.00 C ATOM 0 H ALA A 74 4.508 9.007 4.128 1.00 0.00 H new ATOM 0 HA ALA A 74 5.693 7.125 5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.252 5.551 4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.840 6.578 4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.871 6.923 2.982 1.00 0.00 H new ATOM 1161 N SER A 75 7.518 8.350 3.499 1.00 0.00 N ATOM 1162 CA SER A 75 8.868 8.406 2.961 1.00 0.00 C ATOM 1163 C SER A 75 9.874 8.588 4.092 1.00 0.00 C ATOM 1164 O SER A 75 10.823 7.823 4.221 1.00 0.00 O ATOM 1165 CB SER A 75 8.999 9.542 1.945 1.00 0.00 C ATOM 1166 OG SER A 75 10.227 9.458 1.241 1.00 0.00 O ATOM 0 H SER A 75 6.889 9.070 3.143 1.00 0.00 H new ATOM 0 HA SER A 75 9.077 7.466 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.169 9.501 1.240 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.935 10.502 2.458 1.00 0.00 H new ATOM 0 HG SER A 75 10.286 10.194 0.597 1.00 0.00 H new ATOM 1172 N ALA A 76 9.661 9.609 4.914 1.00 0.00 N ATOM 1173 CA ALA A 76 10.555 9.870 6.035 1.00 0.00 C ATOM 1174 C ALA A 76 10.810 8.585 6.822 1.00 0.00 C ATOM 1175 O ALA A 76 11.937 8.309 7.233 1.00 0.00 O ATOM 1176 CB ALA A 76 9.975 10.949 6.935 1.00 0.00 C ATOM 0 H ALA A 76 8.884 10.264 4.827 1.00 0.00 H new ATOM 0 HA ALA A 76 11.509 10.227 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.654 11.132 7.767 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.845 11.868 6.364 1.00 0.00 H new ATOM 0 HB3 ALA A 76 9.009 10.621 7.320 1.00 0.00 H new ATOM 1182 N ALA A 77 9.758 7.789 6.996 1.00 0.00 N ATOM 1183 CA ALA A 77 9.871 6.517 7.697 1.00 0.00 C ATOM 1184 C ALA A 77 10.573 5.498 6.809 1.00 0.00 C ATOM 1185 O ALA A 77 11.280 4.609 7.286 1.00 0.00 O ATOM 1186 CB ALA A 77 8.497 6.012 8.092 1.00 0.00 C ATOM 0 H ALA A 77 8.819 8.004 6.661 1.00 0.00 H new ATOM 0 HA ALA A 77 10.460 6.662 8.603 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.595 5.061 8.615 1.00 0.00 H new ATOM 0 HB2 ALA A 77 8.017 6.739 8.748 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.889 5.873 7.198 1.00 0.00 H new ATOM 1192 N TYR A 78 10.378 5.662 5.505 1.00 0.00 N ATOM 1193 CA TYR A 78 10.990 4.799 4.502 1.00 0.00 C ATOM 1194 C TYR A 78 12.459 4.572 4.828 1.00 0.00 C ATOM 1195 O TYR A 78 12.894 3.445 5.057 1.00 0.00 O ATOM 1196 CB TYR A 78 10.873 5.459 3.122 1.00 0.00 C ATOM 1197 CG TYR A 78 11.170 4.557 1.942 1.00 0.00 C ATOM 1198 CD1 TYR A 78 11.867 3.366 2.093 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.757 4.914 0.663 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.137 2.559 1.011 1.00 0.00 C ATOM 1201 CE2 TYR A 78 11.021 4.108 -0.427 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.715 2.930 -0.247 1.00 0.00 C ATOM 1203 OH TYR A 78 11.983 2.120 -1.325 1.00 0.00 O ATOM 0 H TYR A 78 9.790 6.398 5.114 1.00 0.00 H new ATOM 0 HA TYR A 78 10.474 3.839 4.499 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.863 5.853 3.011 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.553 6.310 3.087 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.203 3.068 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.219 5.840 0.519 1.00 0.00 H new ATOM 0 HE1 TYR A 78 12.679 1.635 1.148 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.687 4.398 -1.412 1.00 0.00 H new ATOM 0 HH TYR A 78 11.616 2.526 -2.138 1.00 0.00 H new ATOM 1213 N GLU A 79 13.211 5.662 4.842 1.00 0.00 N ATOM 1214 CA GLU A 79 14.639 5.607 5.126 1.00 0.00 C ATOM 1215 C GLU A 79 14.920 4.960 6.476 1.00 0.00 C ATOM 1216 O GLU A 79 15.848 4.165 6.612 1.00 0.00 O ATOM 1217 CB GLU A 79 15.234 7.013 5.087 1.00 0.00 C ATOM 1218 CG GLU A 79 15.692 7.437 3.703 1.00 0.00 C ATOM 1219 CD GLU A 79 17.202 7.425 3.562 1.00 0.00 C ATOM 1220 OE1 GLU A 79 17.824 6.408 3.936 1.00 0.00 O ATOM 1221 OE2 GLU A 79 17.762 8.431 3.078 1.00 0.00 O ATOM 0 H GLU A 79 12.855 6.600 4.659 1.00 0.00 H new ATOM 0 HA GLU A 79 15.107 4.991 4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.491 7.724 5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.081 7.060 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 79 15.256 6.770 2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.318 8.439 3.491 1.00 0.00 H new ATOM 1228 N SER A 80 14.125 5.313 7.476 1.00 0.00 N ATOM 1229 CA SER A 80 14.307 4.774 8.814 1.00 0.00 C ATOM 1230 C SER A 80 14.220 3.249 8.821 1.00 0.00 C ATOM 1231 O SER A 80 15.048 2.574 9.432 1.00 0.00 O ATOM 1232 CB SER A 80 13.264 5.362 9.766 1.00 0.00 C ATOM 1233 OG SER A 80 13.846 5.720 11.008 1.00 0.00 O ATOM 0 H SER A 80 13.349 5.969 7.385 1.00 0.00 H new ATOM 0 HA SER A 80 15.304 5.055 9.153 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.806 6.240 9.310 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.468 4.636 9.931 1.00 0.00 H new ATOM 0 HG SER A 80 13.157 6.095 11.596 1.00 0.00 H new ATOM 1239 N PHE A 81 13.208 2.710 8.150 1.00 0.00 N ATOM 1240 CA PHE A 81 13.014 1.266 8.096 1.00 0.00 C ATOM 1241 C PHE A 81 14.064 0.576 7.225 1.00 0.00 C ATOM 1242 O PHE A 81 14.672 -0.409 7.644 1.00 0.00 O ATOM 1243 CB PHE A 81 11.607 0.935 7.596 1.00 0.00 C ATOM 1244 CG PHE A 81 10.536 1.248 8.602 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.551 0.657 9.856 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.521 2.140 8.297 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.572 0.950 10.787 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.540 2.439 9.225 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.566 1.844 10.470 1.00 0.00 C ATOM 0 H PHE A 81 12.511 3.250 7.637 1.00 0.00 H new ATOM 0 HA PHE A 81 13.132 0.885 9.110 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.412 1.494 6.681 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.558 -0.123 7.340 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.336 -0.040 10.108 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.495 2.607 7.324 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.593 0.482 11.760 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.755 3.137 8.976 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.801 2.077 11.196 1.00 0.00 H new ATOM 1259 N LYS A 82 14.269 1.083 6.010 1.00 0.00 N ATOM 1260 CA LYS A 82 15.241 0.484 5.095 1.00 0.00 C ATOM 1261 C LYS A 82 16.670 0.635 5.611 1.00 0.00 C ATOM 1262 O LYS A 82 17.541 -0.172 5.286 1.00 0.00 O ATOM 1263 CB LYS A 82 15.118 1.084 3.691 1.00 0.00 C ATOM 1264 CG LYS A 82 15.218 2.600 3.647 1.00 0.00 C ATOM 1265 CD LYS A 82 15.989 3.077 2.425 1.00 0.00 C ATOM 1266 CE LYS A 82 17.456 2.676 2.487 1.00 0.00 C ATOM 1267 NZ LYS A 82 18.195 3.092 1.262 1.00 0.00 N ATOM 0 H LYS A 82 13.781 1.898 5.639 1.00 0.00 H new ATOM 0 HA LYS A 82 15.015 -0.581 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.899 0.662 3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 82 14.162 0.782 3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.217 3.031 3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 82 15.710 2.959 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.537 2.661 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.912 4.162 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 82 17.920 3.129 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 82 17.533 1.596 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 19.190 2.801 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.768 2.640 0.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 18.143 4.126 1.160 1.00 0.00 H new