USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 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 36 THR OG1 : rot -132:sc= -0.122 USER MOD Set 1.2: A 38 ASN : amide:sc= 0.114 K(o=-0.86,f=-2.3) USER MOD Set 1.3: A 82 LYS NZ :NH3+ 180:sc= -0.853 (180deg=-0.857) USER MOD Single : A 20 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.6!) USER MOD Single : A 22 GLN : amide:sc= -1.54! C(o=-1.5!,f=-5.3!) USER MOD Single : A 27 GLN : amide:sc= -1.85! C(o=-1.8!,f=-3!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.629 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -159:sc= -0.283 (180deg=-1.48) USER MOD Single : A 33 SER OG : rot -44:sc= 1.24 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 178:sc= 0.991 (180deg=0.986) USER MOD Single : A 46 THR OG1 : rot 108:sc= -2.19! USER MOD Single : A 48 MET CE :methyl -132:sc= -5.01! (180deg=-7.78!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 70 HIS : no HE2:sc= -0.576 X(o=-0.58,f=-0.17) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 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 ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.467 -6.492 -10.188 1.00 0.00 N ATOM 292 CA GLN A 20 -9.192 -5.062 -10.288 1.00 0.00 C ATOM 293 C GLN A 20 -8.686 -4.519 -8.954 1.00 0.00 C ATOM 294 O GLN A 20 -7.867 -3.601 -8.915 1.00 0.00 O ATOM 295 CB GLN A 20 -10.453 -4.305 -10.718 1.00 0.00 C ATOM 296 CG GLN A 20 -10.920 -4.650 -12.124 1.00 0.00 C ATOM 297 CD GLN A 20 -11.394 -3.434 -12.897 1.00 0.00 C ATOM 298 OE1 GLN A 20 -11.379 -2.314 -12.386 1.00 0.00 O ATOM 299 NE2 GLN A 20 -11.819 -3.650 -14.137 1.00 0.00 N ATOM 0 HA GLN A 20 -8.418 -4.914 -11.041 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.256 -4.523 -10.014 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.261 -3.234 -10.660 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.104 -5.126 -12.667 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.730 -5.377 -12.065 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.814 -4.595 -14.520 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.150 -2.871 -14.706 1.00 0.00 H new ATOM 308 N ARG A 21 -9.179 -5.100 -7.863 1.00 0.00 N ATOM 309 CA ARG A 21 -8.782 -4.686 -6.520 1.00 0.00 C ATOM 310 C ARG A 21 -7.274 -4.792 -6.332 1.00 0.00 C ATOM 311 O ARG A 21 -6.592 -3.786 -6.134 1.00 0.00 O ATOM 312 CB ARG A 21 -9.497 -5.545 -5.483 1.00 0.00 C ATOM 313 CG ARG A 21 -9.704 -4.847 -4.154 1.00 0.00 C ATOM 314 CD ARG A 21 -9.738 -5.840 -3.006 1.00 0.00 C ATOM 315 NE ARG A 21 -8.417 -6.403 -2.739 1.00 0.00 N ATOM 316 CZ ARG A 21 -8.156 -7.709 -2.687 1.00 0.00 C ATOM 317 NH1 ARG A 21 -9.122 -8.601 -2.866 1.00 0.00 N ATOM 318 NH2 ARG A 21 -6.920 -8.123 -2.448 1.00 0.00 N ATOM 0 H ARG A 21 -9.857 -5.862 -7.883 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.066 -3.642 -6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.466 -5.847 -5.880 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.922 -6.456 -5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.902 -4.127 -3.991 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.637 -4.284 -4.178 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.111 -5.346 -2.109 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.435 -6.644 -3.241 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.645 -5.755 -2.582 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.077 -8.290 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.910 -9.598 -2.824 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.173 -7.443 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.716 -9.121 -2.407 1.00 0.00 H new ATOM 332 N GLN A 22 -6.756 -6.014 -6.390 1.00 0.00 N ATOM 333 CA GLN A 22 -5.326 -6.239 -6.220 1.00 0.00 C ATOM 334 C GLN A 22 -4.539 -5.661 -7.390 1.00 0.00 C ATOM 335 O GLN A 22 -3.356 -5.346 -7.256 1.00 0.00 O ATOM 336 CB GLN A 22 -5.031 -7.733 -6.073 1.00 0.00 C ATOM 337 CG GLN A 22 -3.619 -8.027 -5.588 1.00 0.00 C ATOM 338 CD GLN A 22 -3.377 -7.570 -4.161 1.00 0.00 C ATOM 339 OE1 GLN A 22 -3.651 -6.423 -3.807 1.00 0.00 O ATOM 340 NE2 GLN A 22 -2.856 -8.468 -3.334 1.00 0.00 N ATOM 0 H GLN A 22 -7.302 -6.860 -6.553 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.012 -5.728 -5.310 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.745 -8.169 -5.375 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.186 -8.222 -7.035 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.432 -9.099 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.904 -7.535 -6.248 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.644 -9.408 -3.669 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.668 -8.218 -2.363 1.00 0.00 H new ATOM 349 N ALA A 23 -5.200 -5.514 -8.535 1.00 0.00 N ATOM 350 CA ALA A 23 -4.552 -4.964 -9.718 1.00 0.00 C ATOM 351 C ALA A 23 -4.055 -3.548 -9.451 1.00 0.00 C ATOM 352 O ALA A 23 -2.851 -3.288 -9.462 1.00 0.00 O ATOM 353 CB ALA A 23 -5.509 -4.977 -10.901 1.00 0.00 C ATOM 0 H ALA A 23 -6.179 -5.767 -8.667 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.692 -5.588 -9.959 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.010 -4.563 -11.777 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.817 -6.002 -11.109 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.387 -4.376 -10.665 1.00 0.00 H new ATOM 359 N LEU A 24 -4.990 -2.636 -9.210 1.00 0.00 N ATOM 360 CA LEU A 24 -4.653 -1.248 -8.939 1.00 0.00 C ATOM 361 C LEU A 24 -3.959 -1.099 -7.588 1.00 0.00 C ATOM 362 O LEU A 24 -3.025 -0.311 -7.443 1.00 0.00 O ATOM 363 CB LEU A 24 -5.920 -0.399 -8.982 1.00 0.00 C ATOM 364 CG LEU A 24 -6.301 0.135 -10.360 1.00 0.00 C ATOM 365 CD1 LEU A 24 -5.175 0.975 -10.953 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.651 -1.020 -11.278 1.00 0.00 C ATOM 0 H LEU A 24 -5.990 -2.836 -9.197 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.959 -0.904 -9.706 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.749 -0.994 -8.599 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.794 0.446 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.173 0.781 -10.255 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.474 1.343 -11.935 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.967 1.820 -10.297 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.278 0.363 -11.052 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.922 -0.634 -12.261 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.791 -1.683 -11.373 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.492 -1.574 -10.861 1.00 0.00 H new ATOM 378 N GLY A 25 -4.413 -1.860 -6.594 1.00 0.00 N ATOM 379 CA GLY A 25 -3.807 -1.772 -5.277 1.00 0.00 C ATOM 380 C GLY A 25 -2.337 -2.122 -5.323 1.00 0.00 C ATOM 381 O GLY A 25 -1.509 -1.489 -4.657 1.00 0.00 O ATOM 0 H GLY A 25 -5.180 -2.528 -6.675 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.930 -0.763 -4.885 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.322 -2.446 -4.592 1.00 0.00 H new ATOM 385 N GLU A 26 -2.000 -3.114 -6.135 1.00 0.00 N ATOM 386 CA GLU A 26 -0.618 -3.522 -6.287 1.00 0.00 C ATOM 387 C GLU A 26 0.210 -2.359 -6.820 1.00 0.00 C ATOM 388 O GLU A 26 1.407 -2.262 -6.549 1.00 0.00 O ATOM 389 CB GLU A 26 -0.507 -4.719 -7.231 1.00 0.00 C ATOM 390 CG GLU A 26 0.920 -5.209 -7.416 1.00 0.00 C ATOM 391 CD GLU A 26 0.992 -6.667 -7.824 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.460 -7.009 -8.901 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.581 -7.468 -7.068 1.00 0.00 O ATOM 0 H GLU A 26 -2.665 -3.647 -6.695 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.235 -3.818 -5.310 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.117 -5.536 -6.844 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.919 -4.446 -8.203 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.413 -4.600 -8.173 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.471 -5.069 -6.486 1.00 0.00 H new ATOM 400 N GLN A 27 -0.437 -1.471 -7.578 1.00 0.00 N ATOM 401 CA GLN A 27 0.253 -0.316 -8.134 1.00 0.00 C ATOM 402 C GLN A 27 0.734 0.611 -7.019 1.00 0.00 C ATOM 403 O GLN A 27 1.714 1.336 -7.183 1.00 0.00 O ATOM 404 CB GLN A 27 -0.650 0.440 -9.112 1.00 0.00 C ATOM 405 CG GLN A 27 -0.781 -0.240 -10.466 1.00 0.00 C ATOM 406 CD GLN A 27 -1.430 0.649 -11.511 1.00 0.00 C ATOM 407 OE1 GLN A 27 -2.442 0.286 -12.108 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.848 1.822 -11.739 1.00 0.00 N ATOM 0 H GLN A 27 -1.427 -1.532 -7.816 1.00 0.00 H new ATOM 0 HA GLN A 27 1.124 -0.673 -8.684 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.641 0.547 -8.671 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.255 1.446 -9.256 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.208 -0.540 -10.814 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.369 -1.151 -10.355 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.009 2.084 -11.221 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.240 2.460 -12.432 1.00 0.00 H new ATOM 417 N LEU A 28 0.051 0.572 -5.876 1.00 0.00 N ATOM 418 CA LEU A 28 0.442 1.401 -4.738 1.00 0.00 C ATOM 419 C LEU A 28 1.819 0.972 -4.233 1.00 0.00 C ATOM 420 O LEU A 28 2.666 1.806 -3.912 1.00 0.00 O ATOM 421 CB LEU A 28 -0.591 1.300 -3.610 1.00 0.00 C ATOM 422 CG LEU A 28 -0.549 2.440 -2.586 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.358 3.632 -3.075 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.063 1.967 -1.232 1.00 0.00 C ATOM 0 H LEU A 28 -0.766 -0.017 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 28 0.488 2.440 -5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.587 1.266 -4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.443 0.356 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 28 0.489 2.753 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.315 4.430 -2.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.945 3.990 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.395 3.331 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.025 2.791 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.092 1.623 -1.334 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.440 1.148 -0.872 1.00 0.00 H new ATOM 436 N TYR A 29 2.031 -0.342 -4.167 1.00 0.00 N ATOM 437 CA TYR A 29 3.302 -0.903 -3.704 1.00 0.00 C ATOM 438 C TYR A 29 4.442 -0.614 -4.687 1.00 0.00 C ATOM 439 O TYR A 29 5.510 -0.149 -4.290 1.00 0.00 O ATOM 440 CB TYR A 29 3.159 -2.414 -3.497 1.00 0.00 C ATOM 441 CG TYR A 29 4.443 -3.111 -3.091 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.147 -2.718 -1.959 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.945 -4.168 -3.839 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.315 -3.360 -1.589 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.110 -4.814 -3.473 1.00 0.00 C ATOM 446 CZ TYR A 29 6.790 -4.406 -2.348 1.00 0.00 C ATOM 447 OH TYR A 29 7.950 -5.048 -1.978 1.00 0.00 O ATOM 0 H TYR A 29 1.336 -1.041 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 29 3.553 -0.425 -2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.404 -2.595 -2.732 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.792 -2.863 -4.420 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.777 -1.899 -1.360 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.415 -4.491 -4.723 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.852 -3.042 -0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.485 -5.635 -4.066 1.00 0.00 H new ATOM 0 HH TYR A 29 8.147 -5.763 -2.618 1.00 0.00 H new ATOM 457 N LYS A 30 4.218 -0.898 -5.969 1.00 0.00 N ATOM 458 CA LYS A 30 5.239 -0.668 -6.992 1.00 0.00 C ATOM 459 C LYS A 30 5.620 0.809 -7.060 1.00 0.00 C ATOM 460 O LYS A 30 6.759 1.156 -7.378 1.00 0.00 O ATOM 461 CB LYS A 30 4.735 -1.138 -8.360 1.00 0.00 C ATOM 462 CG LYS A 30 3.620 -0.272 -8.923 1.00 0.00 C ATOM 463 CD LYS A 30 3.020 -0.873 -10.185 1.00 0.00 C ATOM 464 CE LYS A 30 3.922 -0.661 -11.390 1.00 0.00 C ATOM 465 NZ LYS A 30 3.308 -1.187 -12.641 1.00 0.00 N ATOM 0 H LYS A 30 3.344 -1.286 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 30 6.125 -1.242 -6.720 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.568 -1.146 -9.063 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.380 -2.165 -8.275 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.840 -0.151 -8.172 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.008 0.723 -9.143 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.854 -1.940 -10.037 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.046 -0.423 -10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.129 0.403 -11.506 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.879 -1.155 -11.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.954 -1.024 -13.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.134 -2.207 -12.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.407 -0.698 -12.818 1.00 0.00 H new ATOM 479 N LYS A 31 4.653 1.669 -6.768 1.00 0.00 N ATOM 480 CA LYS A 31 4.863 3.112 -6.798 1.00 0.00 C ATOM 481 C LYS A 31 5.932 3.529 -5.797 1.00 0.00 C ATOM 482 O LYS A 31 6.766 4.389 -6.082 1.00 0.00 O ATOM 483 CB LYS A 31 3.550 3.825 -6.484 1.00 0.00 C ATOM 484 CG LYS A 31 3.517 5.278 -6.924 1.00 0.00 C ATOM 485 CD LYS A 31 2.591 5.473 -8.113 1.00 0.00 C ATOM 486 CE LYS A 31 2.844 6.798 -8.810 1.00 0.00 C ATOM 487 NZ LYS A 31 1.586 7.567 -9.001 1.00 0.00 N ATOM 0 H LYS A 31 3.708 1.390 -6.506 1.00 0.00 H new ATOM 0 HA LYS A 31 5.204 3.392 -7.795 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.733 3.290 -6.969 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.370 3.777 -5.410 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.185 5.904 -6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.523 5.604 -7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.731 4.657 -8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.555 5.430 -7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.547 7.390 -8.223 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.310 6.617 -9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.717 8.263 -9.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.816 6.916 -9.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.344 8.061 -8.119 1.00 0.00 H new ATOM 501 N VAL A 32 5.907 2.904 -4.629 1.00 0.00 N ATOM 502 CA VAL A 32 6.881 3.200 -3.595 1.00 0.00 C ATOM 503 C VAL A 32 8.189 2.466 -3.856 1.00 0.00 C ATOM 504 O VAL A 32 9.271 3.020 -3.659 1.00 0.00 O ATOM 505 CB VAL A 32 6.353 2.835 -2.198 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.150 3.693 -1.846 1.00 0.00 C ATOM 507 CG2 VAL A 32 6.007 1.358 -2.101 1.00 0.00 C ATOM 0 H VAL A 32 5.223 2.190 -4.376 1.00 0.00 H new ATOM 0 HA VAL A 32 7.062 4.274 -3.624 1.00 0.00 H new ATOM 0 HB VAL A 32 7.147 3.034 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.788 3.422 -0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.438 4.744 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.359 3.529 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.637 1.136 -1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.238 1.116 -2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.898 0.762 -2.299 1.00 0.00 H new ATOM 517 N SER A 33 8.089 1.217 -4.312 1.00 0.00 N ATOM 518 CA SER A 33 9.267 0.411 -4.610 1.00 0.00 C ATOM 519 C SER A 33 9.918 0.841 -5.925 1.00 0.00 C ATOM 520 O SER A 33 10.835 0.180 -6.412 1.00 0.00 O ATOM 521 CB SER A 33 8.898 -1.073 -4.663 1.00 0.00 C ATOM 522 OG SER A 33 9.820 -1.860 -3.926 1.00 0.00 O ATOM 0 H SER A 33 7.202 0.743 -4.482 1.00 0.00 H new ATOM 0 HA SER A 33 9.990 0.569 -3.809 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.894 -1.215 -4.263 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.878 -1.408 -5.700 1.00 0.00 H new ATOM 0 HG SER A 33 10.733 -1.564 -4.123 1.00 0.00 H new ATOM 528 N ALA A 34 9.447 1.951 -6.494 1.00 0.00 N ATOM 529 CA ALA A 34 9.995 2.459 -7.746 1.00 0.00 C ATOM 530 C ALA A 34 11.450 2.897 -7.584 1.00 0.00 C ATOM 531 O ALA A 34 12.103 3.264 -8.560 1.00 0.00 O ATOM 532 CB ALA A 34 9.149 3.614 -8.260 1.00 0.00 C ATOM 0 H ALA A 34 8.689 2.513 -6.107 1.00 0.00 H new ATOM 0 HA ALA A 34 9.972 1.648 -8.474 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.569 3.984 -9.195 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.129 3.270 -8.431 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.142 4.417 -7.522 1.00 0.00 H new ATOM 538 N LYS A 35 11.955 2.858 -6.351 1.00 0.00 N ATOM 539 CA LYS A 35 13.333 3.253 -6.077 1.00 0.00 C ATOM 540 C LYS A 35 14.218 2.027 -5.850 1.00 0.00 C ATOM 541 O LYS A 35 15.441 2.109 -5.958 1.00 0.00 O ATOM 542 CB LYS A 35 13.392 4.159 -4.845 1.00 0.00 C ATOM 543 CG LYS A 35 12.296 5.214 -4.802 1.00 0.00 C ATOM 544 CD LYS A 35 12.779 6.545 -5.356 1.00 0.00 C ATOM 545 CE LYS A 35 12.638 7.658 -4.329 1.00 0.00 C ATOM 546 NZ LYS A 35 13.739 8.655 -4.437 1.00 0.00 N ATOM 0 H LYS A 35 11.431 2.557 -5.529 1.00 0.00 H new ATOM 0 HA LYS A 35 13.704 3.798 -6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.324 3.542 -3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.362 4.656 -4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.436 4.870 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.959 5.348 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.822 6.458 -5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.208 6.798 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.680 8.159 -4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.633 7.229 -3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.607 9.397 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.652 8.182 -4.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.728 9.083 -5.385 1.00 0.00 H new ATOM 560 N THR A 36 13.594 0.892 -5.538 1.00 0.00 N ATOM 561 CA THR A 36 14.331 -0.346 -5.301 1.00 0.00 C ATOM 562 C THR A 36 13.378 -1.506 -5.022 1.00 0.00 C ATOM 563 O THR A 36 12.192 -1.298 -4.761 1.00 0.00 O ATOM 564 CB THR A 36 15.299 -0.172 -4.129 1.00 0.00 C ATOM 565 OG1 THR A 36 15.970 -1.388 -3.849 1.00 0.00 O ATOM 566 CG2 THR A 36 14.621 0.283 -2.853 1.00 0.00 C ATOM 0 H THR A 36 12.582 0.805 -5.444 1.00 0.00 H new ATOM 0 HA THR A 36 14.899 -0.577 -6.202 1.00 0.00 H new ATOM 0 HB THR A 36 15.998 0.602 -4.445 1.00 0.00 H new ATOM 0 HG1 THR A 36 15.929 -1.570 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.365 0.386 -2.063 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.135 1.244 -3.022 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.875 -0.453 -2.555 1.00 0.00 H new ATOM 574 N SER A 37 13.903 -2.728 -5.079 1.00 0.00 N ATOM 575 CA SER A 37 13.100 -3.923 -4.834 1.00 0.00 C ATOM 576 C SER A 37 13.200 -4.365 -3.377 1.00 0.00 C ATOM 577 O SER A 37 13.257 -5.559 -3.081 1.00 0.00 O ATOM 578 CB SER A 37 13.544 -5.060 -5.756 1.00 0.00 C ATOM 579 OG SER A 37 13.071 -4.861 -7.077 1.00 0.00 O ATOM 0 H SER A 37 14.882 -2.916 -5.293 1.00 0.00 H new ATOM 0 HA SER A 37 12.060 -3.676 -5.046 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.632 -5.123 -5.762 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.171 -6.010 -5.372 1.00 0.00 H new ATOM 0 HG SER A 37 13.370 -5.600 -7.646 1.00 0.00 H new ATOM 585 N ASN A 38 13.199 -3.395 -2.472 1.00 0.00 N ATOM 586 CA ASN A 38 13.265 -3.685 -1.045 1.00 0.00 C ATOM 587 C ASN A 38 11.895 -4.111 -0.525 1.00 0.00 C ATOM 588 O ASN A 38 11.021 -3.274 -0.295 1.00 0.00 O ATOM 589 CB ASN A 38 13.773 -2.472 -0.270 1.00 0.00 C ATOM 590 CG ASN A 38 15.251 -2.565 0.049 1.00 0.00 C ATOM 591 OD1 ASN A 38 16.101 -2.316 -0.806 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.562 -2.926 1.288 1.00 0.00 N ATOM 0 H ASN A 38 13.153 -2.402 -2.700 1.00 0.00 H new ATOM 0 HA ASN A 38 13.966 -4.506 -0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.586 -1.569 -0.851 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.210 -2.376 0.658 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.540 -3.007 1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 38 14.823 -3.122 1.963 1.00 0.00 H new ATOM 599 N GLU A 39 11.711 -5.415 -0.349 1.00 0.00 N ATOM 600 CA GLU A 39 10.445 -5.952 0.134 1.00 0.00 C ATOM 601 C GLU A 39 10.084 -5.384 1.504 1.00 0.00 C ATOM 602 O GLU A 39 8.908 -5.230 1.833 1.00 0.00 O ATOM 603 CB GLU A 39 10.516 -7.477 0.201 1.00 0.00 C ATOM 604 CG GLU A 39 9.258 -8.165 -0.299 1.00 0.00 C ATOM 605 CD GLU A 39 9.458 -9.652 -0.516 1.00 0.00 C ATOM 606 OE1 GLU A 39 10.610 -10.066 -0.766 1.00 0.00 O ATOM 607 OE2 GLU A 39 8.464 -10.403 -0.431 1.00 0.00 O ATOM 0 H GLU A 39 12.424 -6.120 -0.534 1.00 0.00 H new ATOM 0 HA GLU A 39 9.665 -5.656 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.366 -7.819 -0.389 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.700 -7.779 1.232 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.453 -8.011 0.420 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.943 -7.704 -1.235 1.00 0.00 H new ATOM 614 N GLU A 40 11.101 -5.073 2.299 1.00 0.00 N ATOM 615 CA GLU A 40 10.889 -4.519 3.634 1.00 0.00 C ATOM 616 C GLU A 40 10.683 -3.007 3.576 1.00 0.00 C ATOM 617 O GLU A 40 10.123 -2.416 4.495 1.00 0.00 O ATOM 618 CB GLU A 40 12.077 -4.850 4.538 1.00 0.00 C ATOM 619 CG GLU A 40 12.417 -6.329 4.569 1.00 0.00 C ATOM 620 CD GLU A 40 11.529 -7.111 5.516 1.00 0.00 C ATOM 621 OE1 GLU A 40 10.386 -7.432 5.129 1.00 0.00 O ATOM 622 OE2 GLU A 40 11.976 -7.400 6.646 1.00 0.00 O ATOM 0 H GLU A 40 12.081 -5.194 2.044 1.00 0.00 H new ATOM 0 HA GLU A 40 9.987 -4.971 4.047 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.949 -4.291 4.199 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.858 -4.514 5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.322 -6.741 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 40 13.458 -6.453 4.867 1.00 0.00 H new ATOM 629 N ALA A 41 11.149 -2.391 2.496 1.00 0.00 N ATOM 630 CA ALA A 41 11.030 -0.948 2.314 1.00 0.00 C ATOM 631 C ALA A 41 9.639 -0.543 1.850 1.00 0.00 C ATOM 632 O ALA A 41 8.857 0.036 2.605 1.00 0.00 O ATOM 633 CB ALA A 41 12.046 -0.475 1.298 1.00 0.00 C ATOM 0 H ALA A 41 11.616 -2.872 1.727 1.00 0.00 H new ATOM 0 HA ALA A 41 11.213 -0.482 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.953 0.603 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.050 -0.712 1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.868 -0.974 0.346 1.00 0.00 H new ATOM 639 N ALA A 42 9.355 -0.835 0.587 1.00 0.00 N ATOM 640 CA ALA A 42 8.080 -0.494 -0.018 1.00 0.00 C ATOM 641 C ALA A 42 6.920 -1.076 0.772 1.00 0.00 C ATOM 642 O ALA A 42 5.882 -0.437 0.925 1.00 0.00 O ATOM 643 CB ALA A 42 8.040 -0.979 -1.458 1.00 0.00 C ATOM 0 H ALA A 42 10.001 -1.313 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 42 7.978 0.591 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.080 -0.719 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.843 -0.506 -2.024 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.169 -2.061 -1.481 1.00 0.00 H new ATOM 649 N GLY A 43 7.105 -2.286 1.286 1.00 0.00 N ATOM 650 CA GLY A 43 6.060 -2.919 2.061 1.00 0.00 C ATOM 651 C GLY A 43 5.810 -2.188 3.359 1.00 0.00 C ATOM 652 O GLY A 43 4.700 -2.207 3.889 1.00 0.00 O ATOM 0 H GLY A 43 7.957 -2.837 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.140 -2.949 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.337 -3.952 2.272 1.00 0.00 H new ATOM 656 N LYS A 44 6.846 -1.530 3.864 1.00 0.00 N ATOM 657 CA LYS A 44 6.732 -0.776 5.103 1.00 0.00 C ATOM 658 C LYS A 44 5.901 0.480 4.886 1.00 0.00 C ATOM 659 O LYS A 44 4.830 0.647 5.473 1.00 0.00 O ATOM 660 CB LYS A 44 8.117 -0.395 5.630 1.00 0.00 C ATOM 661 CG LYS A 44 8.407 -0.950 7.015 1.00 0.00 C ATOM 662 CD LYS A 44 8.346 -2.470 7.031 1.00 0.00 C ATOM 663 CE LYS A 44 7.401 -2.985 8.108 1.00 0.00 C ATOM 664 NZ LYS A 44 8.127 -3.694 9.198 1.00 0.00 N ATOM 0 H LYS A 44 7.771 -1.504 3.435 1.00 0.00 H new ATOM 0 HA LYS A 44 6.236 -1.407 5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.875 -0.757 4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.202 0.691 5.656 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.394 -0.621 7.341 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.686 -0.548 7.727 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.018 -2.831 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.345 -2.872 7.201 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.842 -2.149 8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.673 -3.661 7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.449 -3.998 9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.612 -4.527 8.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.827 -3.053 9.623 1.00 0.00 H new ATOM 678 N ILE A 45 6.412 1.365 4.041 1.00 0.00 N ATOM 679 CA ILE A 45 5.734 2.615 3.745 1.00 0.00 C ATOM 680 C ILE A 45 4.372 2.382 3.097 1.00 0.00 C ATOM 681 O ILE A 45 3.422 3.120 3.358 1.00 0.00 O ATOM 682 CB ILE A 45 6.601 3.517 2.854 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.856 2.883 1.491 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.922 3.817 3.545 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.727 3.749 0.607 1.00 0.00 C ATOM 0 H ILE A 45 7.296 1.238 3.548 1.00 0.00 H new ATOM 0 HA ILE A 45 5.569 3.121 4.696 1.00 0.00 H new ATOM 0 HB ILE A 45 6.057 4.447 2.692 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.333 1.913 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.903 2.702 0.993 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.530 4.457 2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.731 4.325 4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.453 2.884 3.735 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.879 3.253 -0.352 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.239 4.710 0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.691 3.908 1.090 1.00 0.00 H new ATOM 697 N THR A 46 4.268 1.343 2.274 1.00 0.00 N ATOM 698 CA THR A 46 2.998 1.021 1.625 1.00 0.00 C ATOM 699 C THR A 46 1.946 0.703 2.681 1.00 0.00 C ATOM 700 O THR A 46 0.756 0.951 2.483 1.00 0.00 O ATOM 701 CB THR A 46 3.155 -0.159 0.656 1.00 0.00 C ATOM 702 OG1 THR A 46 4.024 0.180 -0.407 1.00 0.00 O ATOM 703 CG2 THR A 46 1.847 -0.614 0.037 1.00 0.00 C ATOM 0 H THR A 46 5.037 0.715 2.041 1.00 0.00 H new ATOM 0 HA THR A 46 2.677 1.887 1.047 1.00 0.00 H new ATOM 0 HB THR A 46 3.556 -0.971 1.262 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.873 -0.299 -0.301 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.035 -1.450 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.162 -0.928 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.403 0.210 -0.522 1.00 0.00 H new ATOM 711 N GLY A 47 2.398 0.166 3.814 1.00 0.00 N ATOM 712 CA GLY A 47 1.487 -0.160 4.893 1.00 0.00 C ATOM 713 C GLY A 47 0.796 1.075 5.427 1.00 0.00 C ATOM 714 O GLY A 47 -0.380 1.032 5.791 1.00 0.00 O ATOM 0 H GLY A 47 3.378 -0.048 4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.741 -0.871 4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.035 -0.648 5.699 1.00 0.00 H new ATOM 718 N MET A 48 1.524 2.187 5.458 1.00 0.00 N ATOM 719 CA MET A 48 0.966 3.447 5.931 1.00 0.00 C ATOM 720 C MET A 48 -0.079 3.950 4.943 1.00 0.00 C ATOM 721 O MET A 48 -1.197 4.291 5.329 1.00 0.00 O ATOM 722 CB MET A 48 2.071 4.485 6.121 1.00 0.00 C ATOM 723 CG MET A 48 3.315 3.920 6.783 1.00 0.00 C ATOM 724 SD MET A 48 4.313 5.187 7.586 1.00 0.00 S ATOM 725 CE MET A 48 5.948 4.477 7.423 1.00 0.00 C ATOM 0 H MET A 48 2.499 2.240 5.162 1.00 0.00 H new ATOM 0 HA MET A 48 0.488 3.282 6.897 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.341 4.901 5.150 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.688 5.308 6.725 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.021 3.173 7.521 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.919 3.408 6.034 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.461 4.521 8.384 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.863 3.438 7.104 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.517 5.039 6.682 1.00 0.00 H new ATOM 735 N ILE A 49 0.277 3.958 3.657 1.00 0.00 N ATOM 736 CA ILE A 49 -0.653 4.378 2.613 1.00 0.00 C ATOM 737 C ILE A 49 -1.707 3.295 2.379 1.00 0.00 C ATOM 738 O ILE A 49 -2.593 3.445 1.538 1.00 0.00 O ATOM 739 CB ILE A 49 0.061 4.665 1.276 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.335 5.480 1.498 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.875 5.396 0.324 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.436 5.136 0.521 1.00 0.00 C ATOM 0 H ILE A 49 1.198 3.680 3.317 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.120 5.300 2.960 1.00 0.00 H new ATOM 0 HB ILE A 49 0.343 3.711 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.100 6.541 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.693 5.313 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.358 5.592 -0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.754 4.780 0.133 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.185 6.340 0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.313 5.748 0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.696 4.082 0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.094 5.329 -0.496 1.00 0.00 H new ATOM 754 N LEU A 50 -1.606 2.212 3.151 1.00 0.00 N ATOM 755 CA LEU A 50 -2.546 1.104 3.058 1.00 0.00 C ATOM 756 C LEU A 50 -3.883 1.470 3.706 1.00 0.00 C ATOM 757 O LEU A 50 -4.723 0.603 3.948 1.00 0.00 O ATOM 758 CB LEU A 50 -1.958 -0.141 3.727 1.00 0.00 C ATOM 759 CG LEU A 50 -2.107 -1.439 2.931 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.565 -1.684 2.577 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.247 -1.397 1.675 1.00 0.00 C ATOM 0 H LEU A 50 -0.876 2.082 3.851 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.724 0.891 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.898 0.033 3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.435 -0.272 4.698 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.764 -2.266 3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.651 -2.612 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.153 -1.761 3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.937 -0.855 1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.366 -2.328 1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.558 -0.561 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.201 -1.272 1.954 1.00 0.00 H new ATOM 773 N ASP A 51 -4.080 2.762 3.969 1.00 0.00 N ATOM 774 CA ASP A 51 -5.313 3.245 4.564 1.00 0.00 C ATOM 775 C ASP A 51 -6.362 3.479 3.484 1.00 0.00 C ATOM 776 O ASP A 51 -7.562 3.456 3.757 1.00 0.00 O ATOM 777 CB ASP A 51 -5.061 4.542 5.335 1.00 0.00 C ATOM 778 CG ASP A 51 -6.152 4.835 6.346 1.00 0.00 C ATOM 779 OD1 ASP A 51 -7.325 4.512 6.066 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.832 5.389 7.419 1.00 0.00 O ATOM 0 H ASP A 51 -3.394 3.491 3.776 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.681 2.490 5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.102 4.476 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.989 5.371 4.632 1.00 0.00 H new ATOM 785 N LEU A 52 -5.903 3.690 2.252 1.00 0.00 N ATOM 786 CA LEU A 52 -6.807 3.914 1.135 1.00 0.00 C ATOM 787 C LEU A 52 -7.557 2.624 0.807 1.00 0.00 C ATOM 788 O LEU A 52 -6.939 1.589 0.558 1.00 0.00 O ATOM 789 CB LEU A 52 -6.031 4.401 -0.092 1.00 0.00 C ATOM 790 CG LEU A 52 -5.723 5.901 -0.114 1.00 0.00 C ATOM 791 CD1 LEU A 52 -4.973 6.314 1.143 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.921 6.263 -1.356 1.00 0.00 C ATOM 0 H LEU A 52 -4.913 3.710 2.006 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.527 4.683 1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.091 3.852 -0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.601 4.150 -0.986 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.668 6.443 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.764 7.383 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.582 6.092 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.035 5.763 1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.711 7.333 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.982 5.709 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.494 6.007 -2.247 1.00 0.00 H new ATOM 804 N PRO A 53 -8.901 2.660 0.808 1.00 0.00 N ATOM 805 CA PRO A 53 -9.715 1.479 0.517 1.00 0.00 C ATOM 806 C PRO A 53 -9.232 0.735 -0.724 1.00 0.00 C ATOM 807 O PRO A 53 -8.436 1.259 -1.500 1.00 0.00 O ATOM 808 CB PRO A 53 -11.110 2.054 0.291 1.00 0.00 C ATOM 809 CG PRO A 53 -11.139 3.312 1.091 1.00 0.00 C ATOM 810 CD PRO A 53 -9.730 3.846 1.096 1.00 0.00 C ATOM 0 HA PRO A 53 -9.671 0.745 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.289 2.253 -0.766 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.882 1.359 0.620 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -11.827 4.035 0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.485 3.119 2.107 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.594 4.621 0.342 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.474 4.289 2.059 1.00 0.00 H new ATOM 818 N PRO A 54 -9.709 -0.501 -0.926 1.00 0.00 N ATOM 819 CA PRO A 54 -9.317 -1.320 -2.075 1.00 0.00 C ATOM 820 C PRO A 54 -9.487 -0.588 -3.406 1.00 0.00 C ATOM 821 O PRO A 54 -8.511 -0.281 -4.083 1.00 0.00 O ATOM 822 CB PRO A 54 -10.257 -2.526 -1.993 1.00 0.00 C ATOM 823 CG PRO A 54 -10.658 -2.607 -0.560 1.00 0.00 C ATOM 824 CD PRO A 54 -10.664 -1.196 -0.043 1.00 0.00 C ATOM 0 HA PRO A 54 -8.261 -1.587 -2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.125 -2.394 -2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.756 -3.439 -2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.643 -3.063 -0.457 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.960 -3.225 0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.658 -0.752 -0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.352 -1.150 1.001 1.00 0.00 H new ATOM 832 N GLN A 55 -10.729 -0.313 -3.776 1.00 0.00 N ATOM 833 CA GLN A 55 -11.010 0.391 -5.023 1.00 0.00 C ATOM 834 C GLN A 55 -10.731 1.888 -4.889 1.00 0.00 C ATOM 835 O GLN A 55 -10.268 2.531 -5.834 1.00 0.00 O ATOM 836 CB GLN A 55 -12.459 0.163 -5.453 1.00 0.00 C ATOM 837 CG GLN A 55 -13.481 0.768 -4.505 1.00 0.00 C ATOM 838 CD GLN A 55 -14.844 0.119 -4.634 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.428 -0.327 -3.647 1.00 0.00 O ATOM 840 NE2 GLN A 55 -15.360 0.062 -5.857 1.00 0.00 N ATOM 0 H GLN A 55 -11.556 -0.564 -3.235 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.347 -0.012 -5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.604 0.586 -6.447 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.641 -0.909 -5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.128 0.663 -3.479 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.570 1.836 -4.704 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.841 0.444 -6.648 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -16.275 -0.364 -6.005 1.00 0.00 H new ATOM 849 N GLU A 56 -11.031 2.440 -3.715 1.00 0.00 N ATOM 850 CA GLU A 56 -10.831 3.867 -3.457 1.00 0.00 C ATOM 851 C GLU A 56 -9.357 4.261 -3.510 1.00 0.00 C ATOM 852 O GLU A 56 -9.032 5.447 -3.576 1.00 0.00 O ATOM 853 CB GLU A 56 -11.417 4.253 -2.100 1.00 0.00 C ATOM 854 CG GLU A 56 -11.971 5.667 -2.058 1.00 0.00 C ATOM 855 CD GLU A 56 -11.715 6.359 -0.733 1.00 0.00 C ATOM 856 OE1 GLU A 56 -10.573 6.816 -0.513 1.00 0.00 O ATOM 857 OE2 GLU A 56 -12.656 6.447 0.083 1.00 0.00 O ATOM 0 H GLU A 56 -11.414 1.921 -2.925 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.351 4.409 -4.247 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.212 3.552 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.645 4.151 -1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -11.523 6.252 -2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.044 5.638 -2.246 1.00 0.00 H new ATOM 864 N VAL A 57 -8.466 3.276 -3.481 1.00 0.00 N ATOM 865 CA VAL A 57 -7.037 3.554 -3.531 1.00 0.00 C ATOM 866 C VAL A 57 -6.563 3.691 -4.974 1.00 0.00 C ATOM 867 O VAL A 57 -5.579 4.377 -5.250 1.00 0.00 O ATOM 868 CB VAL A 57 -6.212 2.458 -2.821 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.367 1.114 -3.516 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.746 2.859 -2.736 1.00 0.00 C ATOM 0 H VAL A 57 -8.706 2.286 -3.424 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.879 4.496 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.597 2.353 -1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.774 0.363 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.416 0.819 -3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -6.021 1.195 -4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.183 2.073 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.349 3.003 -3.741 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.655 3.788 -2.174 1.00 0.00 H new ATOM 880 N PHE A 58 -7.271 3.022 -5.889 1.00 0.00 N ATOM 881 CA PHE A 58 -6.926 3.050 -7.313 1.00 0.00 C ATOM 882 C PHE A 58 -6.540 4.456 -7.778 1.00 0.00 C ATOM 883 O PHE A 58 -5.495 4.641 -8.397 1.00 0.00 O ATOM 884 CB PHE A 58 -8.086 2.546 -8.184 1.00 0.00 C ATOM 885 CG PHE A 58 -8.460 1.101 -7.998 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.916 0.334 -6.979 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.377 0.515 -8.856 1.00 0.00 C ATOM 888 CE1 PHE A 58 -8.284 -0.992 -6.824 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.749 -0.803 -8.704 1.00 0.00 C ATOM 890 CZ PHE A 58 -9.203 -1.558 -7.689 1.00 0.00 C ATOM 0 H PHE A 58 -8.088 2.453 -5.668 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.069 2.387 -7.430 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.964 3.159 -7.978 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.825 2.703 -9.231 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.200 0.774 -6.301 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.806 1.100 -9.656 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.854 -1.583 -6.029 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.467 -1.244 -9.379 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.493 -2.592 -7.569 1.00 0.00 H new ATOM 900 N PRO A 59 -7.388 5.468 -7.505 1.00 0.00 N ATOM 901 CA PRO A 59 -7.123 6.850 -7.927 1.00 0.00 C ATOM 902 C PRO A 59 -5.802 7.401 -7.398 1.00 0.00 C ATOM 903 O PRO A 59 -5.150 8.206 -8.064 1.00 0.00 O ATOM 904 CB PRO A 59 -8.298 7.641 -7.343 1.00 0.00 C ATOM 905 CG PRO A 59 -9.374 6.635 -7.130 1.00 0.00 C ATOM 906 CD PRO A 59 -8.675 5.350 -6.791 1.00 0.00 C ATOM 0 HA PRO A 59 -7.036 6.918 -9.011 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.021 8.126 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.622 8.427 -8.025 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.041 6.941 -6.324 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.986 6.522 -8.025 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.531 5.241 -5.716 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.243 4.482 -7.126 1.00 0.00 H new ATOM 914 N LEU A 60 -5.413 6.986 -6.196 1.00 0.00 N ATOM 915 CA LEU A 60 -4.174 7.471 -5.597 1.00 0.00 C ATOM 916 C LEU A 60 -2.962 6.680 -6.072 1.00 0.00 C ATOM 917 O LEU A 60 -1.910 7.253 -6.347 1.00 0.00 O ATOM 918 CB LEU A 60 -4.258 7.421 -4.072 1.00 0.00 C ATOM 919 CG LEU A 60 -3.135 8.165 -3.344 1.00 0.00 C ATOM 920 CD1 LEU A 60 -1.855 7.347 -3.354 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.899 9.520 -3.982 1.00 0.00 C ATOM 0 H LEU A 60 -5.932 6.321 -5.622 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.047 8.505 -5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.215 7.841 -3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.249 6.378 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.439 8.315 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.070 7.894 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.028 6.394 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.547 7.165 -4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.098 10.037 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.617 9.386 -5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.812 10.113 -3.926 1.00 0.00 H new ATOM 933 N LEU A 61 -3.106 5.366 -6.151 1.00 0.00 N ATOM 934 CA LEU A 61 -1.999 4.510 -6.572 1.00 0.00 C ATOM 935 C LEU A 61 -1.560 4.825 -7.999 1.00 0.00 C ATOM 936 O LEU A 61 -0.479 4.417 -8.420 1.00 0.00 O ATOM 937 CB LEU A 61 -2.375 3.031 -6.459 1.00 0.00 C ATOM 938 CG LEU A 61 -3.783 2.669 -6.924 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.783 2.289 -8.396 1.00 0.00 C ATOM 940 CD2 LEU A 61 -4.339 1.540 -6.070 1.00 0.00 C ATOM 0 H LEU A 61 -3.969 4.869 -5.932 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.163 4.714 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.660 2.448 -7.039 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.266 2.726 -5.418 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.426 3.541 -6.806 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.797 2.035 -8.706 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.422 3.130 -8.989 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.130 1.430 -8.550 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.344 1.288 -6.409 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.696 0.665 -6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.376 1.857 -5.028 1.00 0.00 H new ATOM 952 N GLU A 62 -2.385 5.563 -8.737 1.00 0.00 N ATOM 953 CA GLU A 62 -2.045 5.930 -10.107 1.00 0.00 C ATOM 954 C GLU A 62 -1.766 7.432 -10.225 1.00 0.00 C ATOM 955 O GLU A 62 -1.341 7.908 -11.276 1.00 0.00 O ATOM 956 CB GLU A 62 -3.170 5.530 -11.062 1.00 0.00 C ATOM 957 CG GLU A 62 -4.508 6.175 -10.736 1.00 0.00 C ATOM 958 CD GLU A 62 -5.151 6.833 -11.942 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.704 6.560 -13.075 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.104 7.617 -11.752 1.00 0.00 O ATOM 0 H GLU A 62 -3.285 5.916 -8.413 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.138 5.392 -10.381 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.885 5.800 -12.079 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.284 4.446 -11.041 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.184 5.418 -10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.366 6.920 -9.953 1.00 0.00 H new ATOM 967 N SER A 63 -2.006 8.173 -9.141 1.00 0.00 N ATOM 968 CA SER A 63 -1.778 9.617 -9.132 1.00 0.00 C ATOM 969 C SER A 63 -0.451 9.959 -8.459 1.00 0.00 C ATOM 970 O SER A 63 -0.296 9.780 -7.256 1.00 0.00 O ATOM 971 CB SER A 63 -2.924 10.327 -8.409 1.00 0.00 C ATOM 972 OG SER A 63 -3.829 10.908 -9.332 1.00 0.00 O ATOM 0 H SER A 63 -2.357 7.797 -8.261 1.00 0.00 H new ATOM 0 HA SER A 63 -1.737 9.959 -10.166 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.453 9.616 -7.775 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.521 11.100 -7.754 1.00 0.00 H new ATOM 0 HG SER A 63 -4.553 11.354 -8.844 1.00 0.00 H new ATOM 978 N ASP A 64 0.503 10.447 -9.247 1.00 0.00 N ATOM 979 CA ASP A 64 1.823 10.806 -8.730 1.00 0.00 C ATOM 980 C ASP A 64 1.746 11.912 -7.679 1.00 0.00 C ATOM 981 O ASP A 64 2.101 11.702 -6.519 1.00 0.00 O ATOM 982 CB ASP A 64 2.733 11.250 -9.876 1.00 0.00 C ATOM 983 CG ASP A 64 3.083 10.109 -10.810 1.00 0.00 C ATOM 984 OD1 ASP A 64 2.153 9.500 -11.378 1.00 0.00 O ATOM 985 OD2 ASP A 64 4.288 9.823 -10.973 1.00 0.00 O ATOM 0 H ASP A 64 0.388 10.604 -10.248 1.00 0.00 H new ATOM 0 HA ASP A 64 2.236 9.918 -8.251 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.241 12.041 -10.442 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.649 11.674 -9.465 1.00 0.00 H new ATOM 990 N GLU A 65 1.298 13.095 -8.092 1.00 0.00 N ATOM 991 CA GLU A 65 1.195 14.241 -7.188 1.00 0.00 C ATOM 992 C GLU A 65 0.517 13.868 -5.869 1.00 0.00 C ATOM 993 O GLU A 65 1.075 14.082 -4.792 1.00 0.00 O ATOM 994 CB GLU A 65 0.427 15.381 -7.861 1.00 0.00 C ATOM 995 CG GLU A 65 -0.849 14.933 -8.554 1.00 0.00 C ATOM 996 CD GLU A 65 -1.053 15.604 -9.898 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.063 16.852 -9.942 1.00 0.00 O ATOM 998 OE2 GLU A 65 -1.203 14.881 -10.905 1.00 0.00 O ATOM 0 H GLU A 65 1.000 13.287 -9.048 1.00 0.00 H new ATOM 0 HA GLU A 65 2.210 14.568 -6.962 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.178 16.132 -7.111 1.00 0.00 H new ATOM 0 HB3 GLU A 65 1.077 15.863 -8.592 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.822 13.852 -8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.702 15.150 -7.911 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.689 13.322 -5.962 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.447 12.930 -4.780 1.00 0.00 C ATOM 1007 C LEU A 66 -0.711 11.846 -3.985 1.00 0.00 C ATOM 1008 O LEU A 66 -0.750 11.832 -2.753 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.840 12.458 -5.201 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.004 13.083 -4.427 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -3.892 12.760 -2.946 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.043 14.590 -4.647 1.00 0.00 C ATOM 0 H LEU A 66 -1.164 13.140 -6.846 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.551 13.794 -4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.973 12.673 -6.261 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.889 11.375 -5.086 1.00 0.00 H new ATOM 0 HG LEU A 66 -4.936 12.658 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.727 13.212 -2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.914 11.679 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.954 13.157 -2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.876 15.018 -4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.109 15.033 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.171 14.799 -5.709 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.023 10.954 -4.698 1.00 0.00 N ATOM 1025 CA PHE A 67 0.744 9.882 -4.060 1.00 0.00 C ATOM 1026 C PHE A 67 1.817 10.466 -3.147 1.00 0.00 C ATOM 1027 O PHE A 67 1.907 10.118 -1.972 1.00 0.00 O ATOM 1028 CB PHE A 67 1.411 8.982 -5.109 1.00 0.00 C ATOM 1029 CG PHE A 67 1.736 7.598 -4.613 1.00 0.00 C ATOM 1030 CD1 PHE A 67 2.939 7.325 -3.971 1.00 0.00 C ATOM 1031 CD2 PHE A 67 0.834 6.562 -4.794 1.00 0.00 C ATOM 1032 CE1 PHE A 67 3.225 6.052 -3.522 1.00 0.00 C ATOM 1033 CE2 PHE A 67 1.118 5.288 -4.347 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.315 5.032 -3.710 1.00 0.00 C ATOM 0 H PHE A 67 0.019 10.952 -5.717 1.00 0.00 H new ATOM 0 HA PHE A 67 0.049 9.284 -3.471 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.753 8.901 -5.974 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.330 9.459 -5.451 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.657 8.118 -3.822 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.105 6.754 -5.292 1.00 0.00 H new ATOM 0 HE1 PHE A 67 4.162 5.854 -3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 67 0.404 4.492 -4.496 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.539 4.035 -3.359 1.00 0.00 H new ATOM 1044 N GLU A 68 2.634 11.354 -3.711 1.00 0.00 N ATOM 1045 CA GLU A 68 3.721 11.998 -2.974 1.00 0.00 C ATOM 1046 C GLU A 68 3.281 12.426 -1.574 1.00 0.00 C ATOM 1047 O GLU A 68 4.017 12.248 -0.609 1.00 0.00 O ATOM 1048 CB GLU A 68 4.229 13.215 -3.748 1.00 0.00 C ATOM 1049 CG GLU A 68 4.867 12.863 -5.081 1.00 0.00 C ATOM 1050 CD GLU A 68 5.479 14.066 -5.772 1.00 0.00 C ATOM 1051 OE1 GLU A 68 4.787 15.100 -5.887 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.650 13.977 -6.197 1.00 0.00 O ATOM 0 H GLU A 68 2.562 11.646 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 68 4.523 11.268 -2.866 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.398 13.898 -3.921 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.957 13.747 -3.135 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.638 12.109 -4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.115 12.418 -5.733 1.00 0.00 H new ATOM 1059 N GLN A 69 2.081 12.992 -1.475 1.00 0.00 N ATOM 1060 CA GLN A 69 1.549 13.446 -0.191 1.00 0.00 C ATOM 1061 C GLN A 69 1.544 12.317 0.833 1.00 0.00 C ATOM 1062 O GLN A 69 2.254 12.369 1.837 1.00 0.00 O ATOM 1063 CB GLN A 69 0.133 13.990 -0.371 1.00 0.00 C ATOM 1064 CG GLN A 69 0.086 15.312 -1.115 1.00 0.00 C ATOM 1065 CD GLN A 69 -1.210 16.064 -0.889 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -2.232 15.758 -1.503 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.172 17.051 -0.003 1.00 0.00 N ATOM 0 H GLN A 69 1.458 13.148 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 69 2.197 14.241 0.180 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.464 13.256 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.327 14.116 0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.923 15.934 -0.796 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.214 15.129 -2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.301 17.268 0.482 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.014 17.593 0.194 1.00 0.00 H new ATOM 1076 N HIS A 70 0.738 11.300 0.569 1.00 0.00 N ATOM 1077 CA HIS A 70 0.644 10.159 1.470 1.00 0.00 C ATOM 1078 C HIS A 70 1.991 9.455 1.544 1.00 0.00 C ATOM 1079 O HIS A 70 2.502 9.178 2.628 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.438 9.190 0.993 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.743 9.861 0.695 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.498 10.495 1.656 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.423 10.002 -0.468 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.587 10.997 1.102 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.565 10.712 -0.187 1.00 0.00 N ATOM 0 H HIS A 70 0.142 11.240 -0.257 1.00 0.00 H new ATOM 0 HA HIS A 70 0.371 10.512 2.464 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.088 8.677 0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.595 8.427 1.756 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -2.254 10.566 2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -2.123 9.626 -1.435 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.362 11.546 1.615 1.00 0.00 H new ATOM 1093 N TYR A 71 2.563 9.183 0.380 1.00 0.00 N ATOM 1094 CA TYR A 71 3.860 8.525 0.285 1.00 0.00 C ATOM 1095 C TYR A 71 4.959 9.351 0.964 1.00 0.00 C ATOM 1096 O TYR A 71 6.058 8.849 1.207 1.00 0.00 O ATOM 1097 CB TYR A 71 4.179 8.278 -1.194 1.00 0.00 C ATOM 1098 CG TYR A 71 5.634 8.022 -1.511 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.319 6.954 -0.947 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.315 8.848 -2.394 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.646 6.718 -1.254 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.638 8.618 -2.709 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.301 7.553 -2.136 1.00 0.00 C ATOM 1104 OH TYR A 71 9.619 7.319 -2.449 1.00 0.00 O ATOM 0 H TYR A 71 2.144 9.411 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 71 3.820 7.571 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.595 7.424 -1.536 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.846 9.142 -1.769 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.807 6.298 -0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.800 9.685 -2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.167 5.885 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.152 9.269 -3.401 1.00 0.00 H new ATOM 0 HH TYR A 71 9.930 7.997 -3.084 1.00 0.00 H new ATOM 1114 N LYS A 72 4.660 10.612 1.279 1.00 0.00 N ATOM 1115 CA LYS A 72 5.628 11.486 1.937 1.00 0.00 C ATOM 1116 C LYS A 72 5.846 11.060 3.385 1.00 0.00 C ATOM 1117 O LYS A 72 6.973 10.795 3.802 1.00 0.00 O ATOM 1118 CB LYS A 72 5.156 12.943 1.896 1.00 0.00 C ATOM 1119 CG LYS A 72 6.196 13.901 1.346 1.00 0.00 C ATOM 1120 CD LYS A 72 7.344 14.087 2.323 1.00 0.00 C ATOM 1121 CE LYS A 72 8.535 14.760 1.661 1.00 0.00 C ATOM 1122 NZ LYS A 72 8.266 16.193 1.359 1.00 0.00 N ATOM 0 H LYS A 72 3.758 11.049 1.089 1.00 0.00 H new ATOM 0 HA LYS A 72 6.572 11.402 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.255 13.008 1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.882 13.256 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.579 13.521 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.732 14.865 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.009 14.687 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.646 13.118 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 72 9.404 14.684 2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.782 14.235 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.102 16.616 0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 7.452 16.265 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.055 16.700 2.242 1.00 0.00 H new ATOM 1136 N GLU A 73 4.758 11.002 4.152 1.00 0.00 N ATOM 1137 CA GLU A 73 4.834 10.613 5.559 1.00 0.00 C ATOM 1138 C GLU A 73 5.571 9.293 5.706 1.00 0.00 C ATOM 1139 O GLU A 73 6.396 9.121 6.604 1.00 0.00 O ATOM 1140 CB GLU A 73 3.435 10.485 6.165 1.00 0.00 C ATOM 1141 CG GLU A 73 2.697 11.806 6.292 1.00 0.00 C ATOM 1142 CD GLU A 73 1.999 12.206 5.007 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.564 11.304 4.262 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.889 13.423 4.747 1.00 0.00 O ATOM 0 H GLU A 73 3.817 11.219 3.824 1.00 0.00 H new ATOM 0 HA GLU A 73 5.380 11.392 6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.844 9.807 5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.517 10.030 7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.962 11.732 7.093 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.402 12.587 6.577 1.00 0.00 H new ATOM 1151 N ALA A 74 5.264 8.365 4.813 1.00 0.00 N ATOM 1152 CA ALA A 74 5.886 7.057 4.829 1.00 0.00 C ATOM 1153 C ALA A 74 7.347 7.144 4.397 1.00 0.00 C ATOM 1154 O ALA A 74 8.195 6.401 4.888 1.00 0.00 O ATOM 1155 CB ALA A 74 5.110 6.114 3.931 1.00 0.00 C ATOM 0 H ALA A 74 4.583 8.498 4.065 1.00 0.00 H new ATOM 0 HA ALA A 74 5.868 6.669 5.847 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.579 5.130 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.084 6.031 4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.108 6.501 2.912 1.00 0.00 H new ATOM 1161 N SER A 75 7.638 8.073 3.488 1.00 0.00 N ATOM 1162 CA SER A 75 9.003 8.264 3.011 1.00 0.00 C ATOM 1163 C SER A 75 9.933 8.533 4.191 1.00 0.00 C ATOM 1164 O SER A 75 10.946 7.859 4.361 1.00 0.00 O ATOM 1165 CB SER A 75 9.063 9.408 1.997 1.00 0.00 C ATOM 1166 OG SER A 75 10.338 10.028 1.991 1.00 0.00 O ATOM 0 H SER A 75 6.951 8.701 3.070 1.00 0.00 H new ATOM 0 HA SER A 75 9.333 7.354 2.509 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.838 9.026 1.001 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.298 10.147 2.235 1.00 0.00 H new ATOM 0 HG SER A 75 10.346 10.754 1.332 1.00 0.00 H new ATOM 1172 N ALA A 76 9.576 9.520 5.010 1.00 0.00 N ATOM 1173 CA ALA A 76 10.376 9.863 6.183 1.00 0.00 C ATOM 1174 C ALA A 76 10.742 8.602 6.963 1.00 0.00 C ATOM 1175 O ALA A 76 11.873 8.449 7.427 1.00 0.00 O ATOM 1176 CB ALA A 76 9.622 10.844 7.068 1.00 0.00 C ATOM 0 H ALA A 76 8.742 10.094 4.884 1.00 0.00 H new ATOM 0 HA ALA A 76 11.298 10.340 5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.230 11.091 7.938 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.409 11.753 6.505 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.686 10.393 7.396 1.00 0.00 H new ATOM 1182 N ALA A 77 9.781 7.692 7.071 1.00 0.00 N ATOM 1183 CA ALA A 77 10.006 6.427 7.761 1.00 0.00 C ATOM 1184 C ALA A 77 10.802 5.481 6.869 1.00 0.00 C ATOM 1185 O ALA A 77 11.554 4.636 7.347 1.00 0.00 O ATOM 1186 CB ALA A 77 8.685 5.790 8.161 1.00 0.00 C ATOM 0 H ALA A 77 8.841 7.806 6.691 1.00 0.00 H new ATOM 0 HA ALA A 77 10.578 6.623 8.668 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.876 4.848 8.674 1.00 0.00 H new ATOM 0 HB2 ALA A 77 8.144 6.462 8.827 1.00 0.00 H new ATOM 0 HB3 ALA A 77 8.087 5.603 7.269 1.00 0.00 H new ATOM 1192 N TYR A 78 10.636 5.653 5.560 1.00 0.00 N ATOM 1193 CA TYR A 78 11.340 4.846 4.569 1.00 0.00 C ATOM 1194 C TYR A 78 12.828 4.773 4.904 1.00 0.00 C ATOM 1195 O TYR A 78 13.394 3.689 5.041 1.00 0.00 O ATOM 1196 CB TYR A 78 11.144 5.460 3.180 1.00 0.00 C ATOM 1197 CG TYR A 78 11.369 4.508 2.024 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.292 3.475 2.108 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.654 4.651 0.841 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.494 2.615 1.052 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.851 3.792 -0.225 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.773 2.774 -0.112 1.00 0.00 C ATOM 1203 OH TYR A 78 11.979 1.915 -1.167 1.00 0.00 O ATOM 0 H TYR A 78 10.012 6.353 5.158 1.00 0.00 H new ATOM 0 HA TYR A 78 10.934 3.835 4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.131 5.856 3.114 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.824 6.305 3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.861 3.344 3.016 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.931 5.448 0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.217 1.817 1.136 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.287 3.918 -1.138 1.00 0.00 H new ATOM 0 HH TYR A 78 11.391 2.163 -1.911 1.00 0.00 H new ATOM 1213 N GLU A 79 13.446 5.941 5.043 1.00 0.00 N ATOM 1214 CA GLU A 79 14.869 6.025 5.365 1.00 0.00 C ATOM 1215 C GLU A 79 15.159 5.410 6.730 1.00 0.00 C ATOM 1216 O GLU A 79 16.085 4.616 6.880 1.00 0.00 O ATOM 1217 CB GLU A 79 15.326 7.485 5.347 1.00 0.00 C ATOM 1218 CG GLU A 79 15.755 7.971 3.971 1.00 0.00 C ATOM 1219 CD GLU A 79 17.098 8.674 3.992 1.00 0.00 C ATOM 1220 OE1 GLU A 79 17.129 9.885 4.297 1.00 0.00 O ATOM 1221 OE2 GLU A 79 18.117 8.015 3.702 1.00 0.00 O ATOM 0 H GLU A 79 12.985 6.845 4.938 1.00 0.00 H new ATOM 0 HA GLU A 79 15.421 5.464 4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.514 8.116 5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.157 7.605 6.041 1.00 0.00 H new ATOM 0 HG2 GLU A 79 15.804 7.122 3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.999 8.651 3.578 1.00 0.00 H new ATOM 1228 N SER A 80 14.364 5.790 7.721 1.00 0.00 N ATOM 1229 CA SER A 80 14.536 5.286 9.073 1.00 0.00 C ATOM 1230 C SER A 80 14.427 3.765 9.114 1.00 0.00 C ATOM 1231 O SER A 80 15.254 3.090 9.728 1.00 0.00 O ATOM 1232 CB SER A 80 13.497 5.914 10.001 1.00 0.00 C ATOM 1233 OG SER A 80 14.005 7.087 10.613 1.00 0.00 O ATOM 0 H SER A 80 13.592 6.448 7.612 1.00 0.00 H new ATOM 0 HA SER A 80 15.534 5.561 9.413 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.597 6.155 9.435 1.00 0.00 H new ATOM 0 HB3 SER A 80 13.208 5.196 10.768 1.00 0.00 H new ATOM 0 HG SER A 80 13.322 7.472 11.201 1.00 0.00 H new ATOM 1239 N PHE A 81 13.400 3.231 8.462 1.00 0.00 N ATOM 1240 CA PHE A 81 13.182 1.791 8.427 1.00 0.00 C ATOM 1241 C PHE A 81 14.253 1.089 7.598 1.00 0.00 C ATOM 1242 O PHE A 81 14.741 0.025 7.978 1.00 0.00 O ATOM 1243 CB PHE A 81 11.791 1.477 7.872 1.00 0.00 C ATOM 1244 CG PHE A 81 10.950 0.651 8.803 1.00 0.00 C ATOM 1245 CD1 PHE A 81 11.221 -0.696 8.993 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.889 1.220 9.490 1.00 0.00 C ATOM 1247 CE1 PHE A 81 10.450 -1.457 9.850 1.00 0.00 C ATOM 1248 CE2 PHE A 81 9.114 0.463 10.348 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.396 -0.878 10.528 1.00 0.00 C ATOM 0 H PHE A 81 12.705 3.775 7.950 1.00 0.00 H new ATOM 0 HA PHE A 81 13.248 1.417 9.449 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.273 2.412 7.660 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.897 0.949 6.924 1.00 0.00 H new ATOM 0 HD1 PHE A 81 12.044 -1.155 8.465 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.665 2.268 9.353 1.00 0.00 H new ATOM 0 HE1 PHE A 81 10.672 -2.505 9.990 1.00 0.00 H new ATOM 0 HE2 PHE A 81 8.290 0.918 10.877 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.793 -1.472 11.198 1.00 0.00 H new ATOM 1259 N LYS A 82 14.622 1.689 6.470 1.00 0.00 N ATOM 1260 CA LYS A 82 15.643 1.111 5.600 1.00 0.00 C ATOM 1261 C LYS A 82 16.991 1.075 6.308 1.00 0.00 C ATOM 1262 O LYS A 82 17.648 0.036 6.364 1.00 0.00 O ATOM 1263 CB LYS A 82 15.766 1.911 4.300 1.00 0.00 C ATOM 1264 CG LYS A 82 15.101 1.241 3.107 1.00 0.00 C ATOM 1265 CD LYS A 82 16.126 0.754 2.091 1.00 0.00 C ATOM 1266 CE LYS A 82 16.068 1.559 0.802 1.00 0.00 C ATOM 1267 NZ LYS A 82 16.896 0.946 -0.272 1.00 0.00 N ATOM 0 H LYS A 82 14.232 2.571 6.138 1.00 0.00 H new ATOM 0 HA LYS A 82 15.340 0.092 5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.323 2.896 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.822 2.066 4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.501 0.399 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.419 1.944 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 82 17.126 0.826 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.948 -0.299 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.034 1.632 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.414 2.575 0.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 16.830 1.524 -1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.888 0.899 0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 16.550 -0.014 -0.472 1.00 0.00 H new