USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=13 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 160:sc= -0.353 USER MOD Set 1.2: A 38 ASN : amide:sc= -0.564 X(o=-0.92,f=-0.86) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 22 GLN : amide:sc= -0.143 K(o=-0.14,f=-0.88) USER MOD Single : A 27 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.99) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.55! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0676 (180deg=-0.443) USER MOD Single : A 33 SER OG : rot -94:sc= -0.939! USER MOD Single : A 35 LYS NZ :NH3+ -145:sc=-0.00134 (180deg=-0.147) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 106:sc= -2.56! USER MOD Single : A 48 MET CE :methyl -155:sc= -2.03 (180deg=-2.51!) 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= -2.19! C(o=-2.2!,f=-5.9!) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) 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 Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.140 -7.037 -9.684 1.00 0.00 N ATOM 292 CA GLN A 20 -9.168 -5.594 -9.884 1.00 0.00 C ATOM 293 C GLN A 20 -8.611 -4.877 -8.665 1.00 0.00 C ATOM 294 O GLN A 20 -7.786 -3.973 -8.785 1.00 0.00 O ATOM 295 CB GLN A 20 -10.598 -5.121 -10.145 1.00 0.00 C ATOM 296 CG GLN A 20 -10.979 -5.105 -11.615 1.00 0.00 C ATOM 297 CD GLN A 20 -12.410 -4.660 -11.843 1.00 0.00 C ATOM 298 OE1 GLN A 20 -13.068 -4.153 -10.933 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.902 -4.849 -13.062 1.00 0.00 N ATOM 0 HA GLN A 20 -8.549 -5.358 -10.750 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.289 -5.770 -9.607 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.719 -4.118 -9.737 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.305 -4.439 -12.154 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.842 -6.102 -12.033 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.322 -5.273 -13.786 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.860 -4.571 -13.274 1.00 0.00 H new ATOM 308 N ARG A 21 -9.080 -5.293 -7.491 1.00 0.00 N ATOM 309 CA ARG A 21 -8.651 -4.701 -6.230 1.00 0.00 C ATOM 310 C ARG A 21 -7.141 -4.808 -6.042 1.00 0.00 C ATOM 311 O ARG A 21 -6.455 -3.798 -5.879 1.00 0.00 O ATOM 312 CB ARG A 21 -9.377 -5.370 -5.072 1.00 0.00 C ATOM 313 CG ARG A 21 -10.824 -4.917 -4.946 1.00 0.00 C ATOM 314 CD ARG A 21 -11.699 -5.994 -4.333 1.00 0.00 C ATOM 315 NE ARG A 21 -11.670 -5.952 -2.874 1.00 0.00 N ATOM 316 CZ ARG A 21 -12.267 -6.850 -2.094 1.00 0.00 C ATOM 317 NH1 ARG A 21 -12.949 -7.856 -2.629 1.00 0.00 N ATOM 318 NH2 ARG A 21 -12.182 -6.742 -0.775 1.00 0.00 N ATOM 0 H ARG A 21 -9.763 -6.044 -7.389 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.904 -3.641 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.350 -6.451 -5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.850 -5.152 -4.143 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.871 -4.017 -4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.209 -4.652 -5.931 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.725 -5.870 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.363 -6.973 -4.675 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.162 -5.189 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.017 -7.944 -3.643 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.404 -8.541 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.659 -5.971 -0.359 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.639 -7.430 -0.176 1.00 0.00 H new ATOM 332 N GLN A 22 -6.625 -6.032 -6.069 1.00 0.00 N ATOM 333 CA GLN A 22 -5.194 -6.260 -5.904 1.00 0.00 C ATOM 334 C GLN A 22 -4.409 -5.756 -7.114 1.00 0.00 C ATOM 335 O GLN A 22 -3.183 -5.661 -7.071 1.00 0.00 O ATOM 336 CB GLN A 22 -4.913 -7.748 -5.688 1.00 0.00 C ATOM 337 CG GLN A 22 -5.229 -8.231 -4.282 1.00 0.00 C ATOM 338 CD GLN A 22 -6.590 -8.889 -4.181 1.00 0.00 C ATOM 339 OE1 GLN A 22 -7.017 -9.602 -5.088 1.00 0.00 O ATOM 340 NE2 GLN A 22 -7.279 -8.649 -3.070 1.00 0.00 N ATOM 0 H GLN A 22 -7.175 -6.880 -6.203 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.868 -5.701 -5.027 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.499 -8.327 -6.402 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.863 -7.945 -5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.463 -8.939 -3.965 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.186 -7.387 -3.594 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.884 -8.051 -2.344 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.202 -9.063 -2.943 1.00 0.00 H new ATOM 349 N ALA A 23 -5.120 -5.433 -8.194 1.00 0.00 N ATOM 350 CA ALA A 23 -4.475 -4.941 -9.408 1.00 0.00 C ATOM 351 C ALA A 23 -3.932 -3.531 -9.205 1.00 0.00 C ATOM 352 O ALA A 23 -2.727 -3.334 -9.033 1.00 0.00 O ATOM 353 CB ALA A 23 -5.449 -4.970 -10.579 1.00 0.00 C ATOM 0 H ALA A 23 -6.136 -5.503 -8.252 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.636 -5.599 -9.635 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.951 -4.600 -11.475 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.786 -5.993 -10.747 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.308 -4.338 -10.354 1.00 0.00 H new ATOM 359 N LEU A 24 -4.827 -2.550 -9.222 1.00 0.00 N ATOM 360 CA LEU A 24 -4.430 -1.162 -9.038 1.00 0.00 C ATOM 361 C LEU A 24 -3.756 -0.971 -7.682 1.00 0.00 C ATOM 362 O LEU A 24 -2.846 -0.159 -7.544 1.00 0.00 O ATOM 363 CB LEU A 24 -5.639 -0.235 -9.171 1.00 0.00 C ATOM 364 CG LEU A 24 -5.957 0.229 -10.591 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.790 1.006 -11.184 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.307 -0.963 -11.463 1.00 0.00 C ATOM 0 H LEU A 24 -5.828 -2.690 -9.361 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.712 -0.905 -9.817 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.514 -0.747 -8.770 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.471 0.644 -8.549 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.817 0.898 -10.551 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.042 1.325 -12.195 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.585 1.881 -10.568 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.906 0.369 -11.214 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.532 -0.621 -12.473 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.463 -1.652 -11.493 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.178 -1.473 -11.050 1.00 0.00 H new ATOM 378 N GLY A 25 -4.193 -1.734 -6.682 1.00 0.00 N ATOM 379 CA GLY A 25 -3.592 -1.617 -5.366 1.00 0.00 C ATOM 380 C GLY A 25 -2.112 -1.936 -5.409 1.00 0.00 C ATOM 381 O GLY A 25 -1.309 -1.322 -4.702 1.00 0.00 O ATOM 0 H GLY A 25 -4.942 -2.422 -6.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.738 -0.606 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.092 -2.294 -4.673 1.00 0.00 H new ATOM 385 N GLU A 26 -1.742 -2.877 -6.272 1.00 0.00 N ATOM 386 CA GLU A 26 -0.344 -3.240 -6.428 1.00 0.00 C ATOM 387 C GLU A 26 0.444 -2.022 -6.884 1.00 0.00 C ATOM 388 O GLU A 26 1.625 -1.877 -6.565 1.00 0.00 O ATOM 389 CB GLU A 26 -0.182 -4.383 -7.432 1.00 0.00 C ATOM 390 CG GLU A 26 -0.054 -5.750 -6.780 1.00 0.00 C ATOM 391 CD GLU A 26 1.132 -6.539 -7.301 1.00 0.00 C ATOM 392 OE1 GLU A 26 1.134 -6.886 -8.501 1.00 0.00 O ATOM 393 OE2 GLU A 26 2.058 -6.812 -6.509 1.00 0.00 O ATOM 0 H GLU A 26 -2.387 -3.396 -6.868 1.00 0.00 H new ATOM 0 HA GLU A 26 0.039 -3.584 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.040 -4.389 -8.105 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.701 -4.197 -8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.043 -5.626 -5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.968 -6.318 -6.954 1.00 0.00 H new ATOM 400 N GLN A 27 -0.224 -1.131 -7.623 1.00 0.00 N ATOM 401 CA GLN A 27 0.422 0.086 -8.096 1.00 0.00 C ATOM 402 C GLN A 27 0.971 0.871 -6.911 1.00 0.00 C ATOM 403 O GLN A 27 2.049 1.459 -6.988 1.00 0.00 O ATOM 404 CB GLN A 27 -0.545 0.949 -8.910 1.00 0.00 C ATOM 405 CG GLN A 27 -0.541 0.618 -10.393 1.00 0.00 C ATOM 406 CD GLN A 27 0.195 1.656 -11.220 1.00 0.00 C ATOM 407 OE1 GLN A 27 0.137 2.852 -10.933 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.894 1.201 -12.253 1.00 0.00 N ATOM 0 H GLN A 27 -1.200 -1.232 -7.901 1.00 0.00 H new ATOM 0 HA GLN A 27 1.245 -0.195 -8.753 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.554 0.820 -8.519 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.284 1.999 -8.778 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.077 -0.357 -10.543 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.569 0.539 -10.747 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.914 0.201 -12.454 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.411 1.851 -12.845 1.00 0.00 H new ATOM 417 N LEU A 28 0.224 0.854 -5.807 1.00 0.00 N ATOM 418 CA LEU A 28 0.636 1.544 -4.586 1.00 0.00 C ATOM 419 C LEU A 28 2.011 1.060 -4.133 1.00 0.00 C ATOM 420 O LEU A 28 2.848 1.849 -3.691 1.00 0.00 O ATOM 421 CB LEU A 28 -0.381 1.302 -3.463 1.00 0.00 C ATOM 422 CG LEU A 28 -0.484 2.419 -2.419 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.161 3.637 -3.015 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.238 1.936 -1.189 1.00 0.00 C ATOM 0 H LEU A 28 -0.670 0.369 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 28 0.686 2.611 -4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.364 1.155 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.121 0.374 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 28 0.524 2.699 -2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.227 4.422 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.580 3.997 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.164 3.369 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.300 2.744 -0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.243 1.628 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.711 1.089 -0.749 1.00 0.00 H new ATOM 436 N TYR A 29 2.229 -0.248 -4.234 1.00 0.00 N ATOM 437 CA TYR A 29 3.496 -0.848 -3.821 1.00 0.00 C ATOM 438 C TYR A 29 4.614 -0.603 -4.844 1.00 0.00 C ATOM 439 O TYR A 29 5.719 -0.205 -4.474 1.00 0.00 O ATOM 440 CB TYR A 29 3.317 -2.350 -3.583 1.00 0.00 C ATOM 441 CG TYR A 29 4.603 -3.068 -3.237 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.324 -2.733 -2.098 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.097 -4.077 -4.053 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.502 -3.384 -1.782 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.274 -4.732 -3.745 1.00 0.00 C ATOM 446 CZ TYR A 29 6.972 -4.382 -2.610 1.00 0.00 C ATOM 447 OH TYR A 29 8.146 -5.030 -2.306 1.00 0.00 O ATOM 0 H TYR A 29 1.546 -0.913 -4.598 1.00 0.00 H new ATOM 0 HA TYR A 29 3.796 -0.366 -2.890 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.600 -2.498 -2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.888 -2.802 -4.477 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.958 -1.951 -1.449 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.552 -4.354 -4.943 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.051 -3.113 -0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.645 -5.514 -4.391 1.00 0.00 H new ATOM 0 HH TYR A 29 8.334 -5.705 -2.991 1.00 0.00 H new ATOM 457 N LYS A 30 4.334 -0.846 -6.125 1.00 0.00 N ATOM 458 CA LYS A 30 5.341 -0.651 -7.173 1.00 0.00 C ATOM 459 C LYS A 30 5.808 0.799 -7.226 1.00 0.00 C ATOM 460 O LYS A 30 6.977 1.078 -7.497 1.00 0.00 O ATOM 461 CB LYS A 30 4.782 -1.046 -8.537 1.00 0.00 C ATOM 462 CG LYS A 30 3.536 -0.278 -8.909 1.00 0.00 C ATOM 463 CD LYS A 30 3.275 -0.310 -10.404 1.00 0.00 C ATOM 464 CE LYS A 30 4.036 0.791 -11.125 1.00 0.00 C ATOM 465 NZ LYS A 30 4.206 0.492 -12.574 1.00 0.00 N ATOM 0 H LYS A 30 3.429 -1.175 -6.461 1.00 0.00 H new ATOM 0 HA LYS A 30 6.191 -1.288 -6.929 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.545 -0.881 -9.298 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.558 -2.113 -8.537 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.680 -0.699 -8.382 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.636 0.756 -8.580 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.569 -1.280 -10.805 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.207 -0.198 -10.591 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.504 1.735 -11.009 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.015 0.918 -10.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.730 1.267 -13.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.736 -0.396 -12.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.272 0.396 -13.021 1.00 0.00 H new ATOM 479 N LYS A 31 4.882 1.718 -6.980 1.00 0.00 N ATOM 480 CA LYS A 31 5.186 3.142 -7.013 1.00 0.00 C ATOM 481 C LYS A 31 6.232 3.499 -5.963 1.00 0.00 C ATOM 482 O LYS A 31 7.137 4.293 -6.221 1.00 0.00 O ATOM 483 CB LYS A 31 3.909 3.954 -6.788 1.00 0.00 C ATOM 484 CG LYS A 31 3.927 5.322 -7.451 1.00 0.00 C ATOM 485 CD LYS A 31 2.737 5.511 -8.382 1.00 0.00 C ATOM 486 CE LYS A 31 2.995 6.609 -9.402 1.00 0.00 C ATOM 487 NZ LYS A 31 4.087 6.246 -10.348 1.00 0.00 N ATOM 0 H LYS A 31 3.911 1.501 -6.755 1.00 0.00 H new ATOM 0 HA LYS A 31 5.594 3.385 -7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.058 3.388 -7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.755 4.082 -5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.917 6.098 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.853 5.442 -8.014 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.526 4.575 -8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.851 5.758 -7.796 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.081 6.806 -9.962 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.256 7.532 -8.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.983 6.794 -11.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.008 6.459 -9.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.034 5.230 -10.566 1.00 0.00 H new ATOM 501 N VAL A 32 6.112 2.894 -4.785 1.00 0.00 N ATOM 502 CA VAL A 32 7.058 3.139 -3.706 1.00 0.00 C ATOM 503 C VAL A 32 8.328 2.334 -3.917 1.00 0.00 C ATOM 504 O VAL A 32 9.433 2.837 -3.716 1.00 0.00 O ATOM 505 CB VAL A 32 6.469 2.791 -2.331 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.311 3.711 -2.003 1.00 0.00 C ATOM 507 CG2 VAL A 32 6.037 1.335 -2.259 1.00 0.00 C ATOM 0 H VAL A 32 5.370 2.232 -4.555 1.00 0.00 H new ATOM 0 HA VAL A 32 7.285 4.205 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 32 7.252 2.937 -1.587 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.905 3.451 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.660 4.744 -1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.534 3.601 -2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.625 1.126 -1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.277 1.143 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.898 0.691 -2.437 1.00 0.00 H new ATOM 517 N SER A 33 8.167 1.084 -4.343 1.00 0.00 N ATOM 518 CA SER A 33 9.303 0.216 -4.602 1.00 0.00 C ATOM 519 C SER A 33 9.984 0.619 -5.905 1.00 0.00 C ATOM 520 O SER A 33 10.898 -0.058 -6.378 1.00 0.00 O ATOM 521 CB SER A 33 8.848 -1.243 -4.673 1.00 0.00 C ATOM 522 OG SER A 33 7.792 -1.407 -5.601 1.00 0.00 O ATOM 0 H SER A 33 7.259 0.653 -4.515 1.00 0.00 H new ATOM 0 HA SER A 33 10.018 0.320 -3.785 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.689 -1.875 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.523 -1.573 -3.686 1.00 0.00 H new ATOM 0 HG SER A 33 6.933 -1.347 -5.133 1.00 0.00 H new ATOM 528 N ALA A 34 9.535 1.735 -6.473 1.00 0.00 N ATOM 529 CA ALA A 34 10.091 2.252 -7.709 1.00 0.00 C ATOM 530 C ALA A 34 11.573 2.590 -7.554 1.00 0.00 C ATOM 531 O ALA A 34 12.243 2.920 -8.531 1.00 0.00 O ATOM 532 CB ALA A 34 9.309 3.480 -8.150 1.00 0.00 C ATOM 0 H ALA A 34 8.779 2.300 -6.087 1.00 0.00 H new ATOM 0 HA ALA A 34 10.008 1.479 -8.473 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.730 3.865 -9.079 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.265 3.209 -8.310 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.371 4.247 -7.378 1.00 0.00 H new ATOM 538 N LYS A 35 12.081 2.511 -6.324 1.00 0.00 N ATOM 539 CA LYS A 35 13.481 2.814 -6.058 1.00 0.00 C ATOM 540 C LYS A 35 14.289 1.534 -5.847 1.00 0.00 C ATOM 541 O LYS A 35 15.517 1.552 -5.912 1.00 0.00 O ATOM 542 CB LYS A 35 13.601 3.711 -4.824 1.00 0.00 C ATOM 543 CG LYS A 35 12.928 5.064 -4.983 1.00 0.00 C ATOM 544 CD LYS A 35 13.765 6.007 -5.837 1.00 0.00 C ATOM 545 CE LYS A 35 12.941 6.638 -6.945 1.00 0.00 C ATOM 546 NZ LYS A 35 12.836 5.745 -8.131 1.00 0.00 N ATOM 0 H LYS A 35 11.543 2.240 -5.501 1.00 0.00 H new ATOM 0 HA LYS A 35 13.884 3.337 -6.925 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.164 3.196 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.656 3.865 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.947 4.932 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.765 5.508 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.189 6.789 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.601 5.460 -6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.943 6.865 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.394 7.584 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.831 6.319 -8.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.649 5.096 -8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.955 5.195 -8.074 1.00 0.00 H new ATOM 560 N THR A 36 13.597 0.423 -5.597 1.00 0.00 N ATOM 561 CA THR A 36 14.265 -0.855 -5.379 1.00 0.00 C ATOM 562 C THR A 36 13.251 -1.958 -5.085 1.00 0.00 C ATOM 563 O THR A 36 12.077 -1.686 -4.830 1.00 0.00 O ATOM 564 CB THR A 36 15.257 -0.746 -4.220 1.00 0.00 C ATOM 565 OG1 THR A 36 15.865 -1.998 -3.959 1.00 0.00 O ATOM 566 CG2 THR A 36 14.616 -0.268 -2.935 1.00 0.00 C ATOM 0 H THR A 36 12.579 0.384 -5.541 1.00 0.00 H new ATOM 0 HA THR A 36 14.804 -1.111 -6.291 1.00 0.00 H new ATOM 0 HB THR A 36 15.996 -0.010 -4.537 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.698 -1.860 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.371 -0.211 -2.151 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.180 0.719 -3.091 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.834 -0.967 -2.636 1.00 0.00 H new ATOM 574 N SER A 37 13.718 -3.205 -5.112 1.00 0.00 N ATOM 575 CA SER A 37 12.862 -4.357 -4.838 1.00 0.00 C ATOM 576 C SER A 37 12.895 -4.718 -3.356 1.00 0.00 C ATOM 577 O SER A 37 12.874 -5.894 -2.992 1.00 0.00 O ATOM 578 CB SER A 37 13.305 -5.561 -5.668 1.00 0.00 C ATOM 579 OG SER A 37 13.217 -5.285 -7.055 1.00 0.00 O ATOM 0 H SER A 37 14.687 -3.443 -5.322 1.00 0.00 H new ATOM 0 HA SER A 37 11.842 -4.088 -5.112 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.331 -5.826 -5.411 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.683 -6.423 -5.425 1.00 0.00 H new ATOM 0 HG SER A 37 13.508 -6.070 -7.564 1.00 0.00 H new ATOM 585 N ASN A 38 12.940 -3.698 -2.509 1.00 0.00 N ATOM 586 CA ASN A 38 12.968 -3.904 -1.068 1.00 0.00 C ATOM 587 C ASN A 38 11.575 -4.224 -0.537 1.00 0.00 C ATOM 588 O ASN A 38 10.775 -3.322 -0.283 1.00 0.00 O ATOM 589 CB ASN A 38 13.515 -2.665 -0.366 1.00 0.00 C ATOM 590 CG ASN A 38 14.929 -2.855 0.141 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.144 -3.222 1.296 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.904 -2.600 -0.721 1.00 0.00 N ATOM 0 H ASN A 38 12.958 -2.719 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 38 13.622 -4.751 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.491 -1.822 -1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.865 -2.410 0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.878 -2.706 -0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.680 -2.298 -1.669 1.00 0.00 H new ATOM 599 N GLU A 39 11.289 -5.507 -0.365 1.00 0.00 N ATOM 600 CA GLU A 39 9.993 -5.936 0.142 1.00 0.00 C ATOM 601 C GLU A 39 9.730 -5.345 1.527 1.00 0.00 C ATOM 602 O GLU A 39 8.582 -5.118 1.910 1.00 0.00 O ATOM 603 CB GLU A 39 9.927 -7.465 0.192 1.00 0.00 C ATOM 604 CG GLU A 39 8.798 -8.052 -0.640 1.00 0.00 C ATOM 605 CD GLU A 39 8.675 -9.555 -0.477 1.00 0.00 C ATOM 606 OE1 GLU A 39 8.882 -10.049 0.652 1.00 0.00 O ATOM 607 OE2 GLU A 39 8.371 -10.238 -1.478 1.00 0.00 O ATOM 0 H GLU A 39 11.936 -6.268 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 39 9.220 -5.572 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.875 -7.873 -0.158 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.807 -7.782 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.858 -7.581 -0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.966 -7.817 -1.691 1.00 0.00 H new ATOM 614 N GLU A 40 10.804 -5.095 2.270 1.00 0.00 N ATOM 615 CA GLU A 40 10.694 -4.528 3.610 1.00 0.00 C ATOM 616 C GLU A 40 10.584 -3.004 3.564 1.00 0.00 C ATOM 617 O GLU A 40 10.028 -2.389 4.466 1.00 0.00 O ATOM 618 CB GLU A 40 11.900 -4.934 4.457 1.00 0.00 C ATOM 619 CG GLU A 40 11.883 -6.393 4.888 1.00 0.00 C ATOM 620 CD GLU A 40 10.814 -6.687 5.925 1.00 0.00 C ATOM 621 OE1 GLU A 40 9.836 -5.916 6.008 1.00 0.00 O ATOM 622 OE2 GLU A 40 10.955 -7.691 6.655 1.00 0.00 O ATOM 0 H GLU A 40 11.761 -5.276 1.967 1.00 0.00 H new ATOM 0 HA GLU A 40 9.784 -4.922 4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.811 -4.743 3.890 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.938 -4.303 5.345 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.718 -7.023 4.014 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.859 -6.659 5.294 1.00 0.00 H new ATOM 629 N ALA A 41 11.117 -2.403 2.509 1.00 0.00 N ATOM 630 CA ALA A 41 11.079 -0.949 2.351 1.00 0.00 C ATOM 631 C ALA A 41 9.719 -0.477 1.873 1.00 0.00 C ATOM 632 O ALA A 41 8.993 0.208 2.592 1.00 0.00 O ATOM 633 CB ALA A 41 12.141 -0.504 1.368 1.00 0.00 C ATOM 0 H ALA A 41 11.582 -2.897 1.747 1.00 0.00 H new ATOM 0 HA ALA A 41 11.272 -0.506 3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 41 12.104 0.580 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.124 -0.798 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.961 -0.973 0.401 1.00 0.00 H new ATOM 639 N ALA A 42 9.396 -0.841 0.646 1.00 0.00 N ATOM 640 CA ALA A 42 8.139 -0.461 0.033 1.00 0.00 C ATOM 641 C ALA A 42 6.955 -1.044 0.792 1.00 0.00 C ATOM 642 O ALA A 42 5.919 -0.395 0.934 1.00 0.00 O ATOM 643 CB ALA A 42 8.125 -0.914 -1.414 1.00 0.00 C ATOM 0 H ALA A 42 9.997 -1.408 0.048 1.00 0.00 H new ATOM 0 HA ALA A 42 8.047 0.624 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.180 -0.628 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.948 -0.442 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.237 -1.997 -1.457 1.00 0.00 H new ATOM 649 N GLY A 43 7.116 -2.263 1.291 1.00 0.00 N ATOM 650 CA GLY A 43 6.049 -2.894 2.040 1.00 0.00 C ATOM 651 C GLY A 43 5.753 -2.154 3.326 1.00 0.00 C ATOM 652 O GLY A 43 4.621 -2.165 3.812 1.00 0.00 O ATOM 0 H GLY A 43 7.963 -2.823 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.148 -2.933 1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.324 -3.924 2.268 1.00 0.00 H new ATOM 656 N LYS A 44 6.773 -1.499 3.872 1.00 0.00 N ATOM 657 CA LYS A 44 6.618 -0.741 5.108 1.00 0.00 C ATOM 658 C LYS A 44 5.815 0.528 4.855 1.00 0.00 C ATOM 659 O LYS A 44 4.760 0.744 5.455 1.00 0.00 O ATOM 660 CB LYS A 44 7.988 -0.379 5.691 1.00 0.00 C ATOM 661 CG LYS A 44 8.185 -0.874 7.118 1.00 0.00 C ATOM 662 CD LYS A 44 9.357 -1.839 7.229 1.00 0.00 C ATOM 663 CE LYS A 44 8.894 -3.260 7.497 1.00 0.00 C ATOM 664 NZ LYS A 44 9.218 -3.690 8.883 1.00 0.00 N ATOM 0 H LYS A 44 7.714 -1.478 3.479 1.00 0.00 H new ATOM 0 HA LYS A 44 6.082 -1.363 5.825 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.768 -0.800 5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.110 0.704 5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.353 -0.022 7.777 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.275 -1.368 7.460 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.937 -1.814 6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.020 -1.515 8.032 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.818 -3.329 7.336 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.367 -3.937 6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.887 -4.665 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.247 -3.648 9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.747 -3.058 9.562 1.00 0.00 H new ATOM 678 N ILE A 45 6.322 1.364 3.964 1.00 0.00 N ATOM 679 CA ILE A 45 5.655 2.610 3.638 1.00 0.00 C ATOM 680 C ILE A 45 4.316 2.350 2.960 1.00 0.00 C ATOM 681 O ILE A 45 3.338 3.050 3.220 1.00 0.00 O ATOM 682 CB ILE A 45 6.535 3.512 2.758 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.819 2.869 1.407 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.839 3.829 3.475 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.753 3.701 0.562 1.00 0.00 C ATOM 0 H ILE A 45 7.191 1.202 3.456 1.00 0.00 H new ATOM 0 HA ILE A 45 5.474 3.134 4.576 1.00 0.00 H new ATOM 0 HB ILE A 45 5.990 4.438 2.577 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.254 1.882 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.881 2.724 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.455 4.469 2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.624 4.343 4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.374 2.902 3.685 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.925 3.201 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.307 4.680 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.702 3.825 1.083 1.00 0.00 H new ATOM 697 N THR A 46 4.262 1.327 2.112 1.00 0.00 N ATOM 698 CA THR A 46 3.018 0.981 1.436 1.00 0.00 C ATOM 699 C THR A 46 1.939 0.663 2.464 1.00 0.00 C ATOM 700 O THR A 46 0.756 0.913 2.235 1.00 0.00 O ATOM 701 CB THR A 46 3.219 -0.205 0.491 1.00 0.00 C ATOM 702 OG1 THR A 46 4.081 0.147 -0.576 1.00 0.00 O ATOM 703 CG2 THR A 46 1.928 -0.709 -0.118 1.00 0.00 C ATOM 0 H THR A 46 5.056 0.730 1.879 1.00 0.00 H new ATOM 0 HA THR A 46 2.701 1.836 0.839 1.00 0.00 H new ATOM 0 HB THR A 46 3.649 -0.995 1.106 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.960 -0.262 -0.435 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.141 -1.550 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.253 -1.031 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.459 0.091 -0.690 1.00 0.00 H new ATOM 711 N GLY A 47 2.358 0.117 3.605 1.00 0.00 N ATOM 712 CA GLY A 47 1.416 -0.213 4.654 1.00 0.00 C ATOM 713 C GLY A 47 0.707 1.017 5.178 1.00 0.00 C ATOM 714 O GLY A 47 -0.467 0.958 5.543 1.00 0.00 O ATOM 0 H GLY A 47 3.331 -0.101 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.681 -0.922 4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.941 -0.707 5.472 1.00 0.00 H new ATOM 718 N MET A 48 1.416 2.144 5.197 1.00 0.00 N ATOM 719 CA MET A 48 0.830 3.396 5.661 1.00 0.00 C ATOM 720 C MET A 48 -0.210 3.882 4.663 1.00 0.00 C ATOM 721 O MET A 48 -1.355 4.148 5.028 1.00 0.00 O ATOM 722 CB MET A 48 1.907 4.461 5.872 1.00 0.00 C ATOM 723 CG MET A 48 2.338 4.605 7.321 1.00 0.00 C ATOM 724 SD MET A 48 3.538 5.929 7.556 1.00 0.00 S ATOM 725 CE MET A 48 5.076 5.009 7.486 1.00 0.00 C ATOM 0 H MET A 48 2.389 2.214 4.899 1.00 0.00 H new ATOM 0 HA MET A 48 0.345 3.216 6.621 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.777 4.212 5.265 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.533 5.421 5.515 1.00 0.00 H new ATOM 0 HG2 MET A 48 1.462 4.799 7.940 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.768 3.664 7.664 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.849 5.550 8.032 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.933 4.027 7.937 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.382 4.890 6.447 1.00 0.00 H new ATOM 735 N ILE A 49 0.181 3.969 3.393 1.00 0.00 N ATOM 736 CA ILE A 49 -0.744 4.391 2.349 1.00 0.00 C ATOM 737 C ILE A 49 -1.818 3.325 2.131 1.00 0.00 C ATOM 738 O ILE A 49 -2.782 3.535 1.395 1.00 0.00 O ATOM 739 CB ILE A 49 -0.031 4.664 1.013 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.253 5.467 1.238 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.969 5.401 0.067 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.513 4.662 1.014 1.00 0.00 C ATOM 0 H ILE A 49 1.123 3.755 3.066 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.199 5.322 2.688 1.00 0.00 H new ATOM 0 HB ILE A 49 0.245 3.711 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.257 6.327 0.568 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.256 5.856 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.458 5.591 -0.877 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.854 4.792 -0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.267 6.349 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.384 5.293 1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.532 3.817 1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.533 4.295 -0.012 1.00 0.00 H new ATOM 754 N LEU A 50 -1.645 2.185 2.802 1.00 0.00 N ATOM 755 CA LEU A 50 -2.593 1.084 2.716 1.00 0.00 C ATOM 756 C LEU A 50 -3.886 1.422 3.470 1.00 0.00 C ATOM 757 O LEU A 50 -4.702 0.542 3.744 1.00 0.00 O ATOM 758 CB LEU A 50 -1.965 -0.188 3.297 1.00 0.00 C ATOM 759 CG LEU A 50 -1.949 -1.395 2.358 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.364 -1.872 2.078 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.229 -1.056 1.061 1.00 0.00 C ATOM 0 H LEU A 50 -0.849 2.004 3.414 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.839 0.918 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.940 0.035 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.507 -0.460 4.203 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.406 -2.204 2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.332 -2.731 1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.843 -2.159 3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.933 -1.068 1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.228 -1.928 0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.741 -0.231 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.201 -0.766 1.280 1.00 0.00 H new ATOM 773 N ASP A 51 -4.062 2.704 3.806 1.00 0.00 N ATOM 774 CA ASP A 51 -5.244 3.156 4.529 1.00 0.00 C ATOM 775 C ASP A 51 -6.417 3.393 3.582 1.00 0.00 C ATOM 776 O ASP A 51 -7.572 3.397 4.007 1.00 0.00 O ATOM 777 CB ASP A 51 -4.931 4.443 5.302 1.00 0.00 C ATOM 778 CG ASP A 51 -5.007 4.252 6.806 1.00 0.00 C ATOM 779 OD1 ASP A 51 -3.992 3.838 7.404 1.00 0.00 O ATOM 780 OD2 ASP A 51 -6.081 4.521 7.384 1.00 0.00 O ATOM 0 H ASP A 51 -3.396 3.445 3.586 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.526 2.372 5.231 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.933 4.791 5.033 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.632 5.222 5.002 1.00 0.00 H new ATOM 785 N LEU A 52 -6.126 3.580 2.297 1.00 0.00 N ATOM 786 CA LEU A 52 -7.182 3.801 1.319 1.00 0.00 C ATOM 787 C LEU A 52 -7.759 2.468 0.852 1.00 0.00 C ATOM 788 O LEU A 52 -7.014 1.558 0.486 1.00 0.00 O ATOM 789 CB LEU A 52 -6.655 4.594 0.124 1.00 0.00 C ATOM 790 CG LEU A 52 -6.400 6.074 0.400 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.410 6.238 1.541 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.886 6.761 -0.851 1.00 0.00 C ATOM 0 H LEU A 52 -5.180 3.583 1.915 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.973 4.380 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.726 4.137 -0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.370 4.509 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.341 6.541 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.239 7.299 1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.812 5.774 2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.467 5.759 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.708 7.816 -0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.954 6.292 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.626 6.670 -1.646 1.00 0.00 H new ATOM 804 N PRO A 53 -9.097 2.327 0.860 1.00 0.00 N ATOM 805 CA PRO A 53 -9.753 1.091 0.437 1.00 0.00 C ATOM 806 C PRO A 53 -9.247 0.611 -0.919 1.00 0.00 C ATOM 807 O PRO A 53 -8.553 1.340 -1.627 1.00 0.00 O ATOM 808 CB PRO A 53 -11.231 1.472 0.356 1.00 0.00 C ATOM 809 CG PRO A 53 -11.382 2.623 1.291 1.00 0.00 C ATOM 810 CD PRO A 53 -10.066 3.355 1.283 1.00 0.00 C ATOM 0 HA PRO A 53 -9.557 0.269 1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.513 1.749 -0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.870 0.639 0.648 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.192 3.278 0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.628 2.278 2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.081 4.199 0.593 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.823 3.753 2.268 1.00 0.00 H new ATOM 818 N PRO A 54 -9.584 -0.632 -1.293 1.00 0.00 N ATOM 819 CA PRO A 54 -9.154 -1.220 -2.563 1.00 0.00 C ATOM 820 C PRO A 54 -9.437 -0.318 -3.757 1.00 0.00 C ATOM 821 O PRO A 54 -8.523 0.090 -4.462 1.00 0.00 O ATOM 822 CB PRO A 54 -9.972 -2.507 -2.652 1.00 0.00 C ATOM 823 CG PRO A 54 -10.259 -2.868 -1.235 1.00 0.00 C ATOM 824 CD PRO A 54 -10.402 -1.565 -0.498 1.00 0.00 C ATOM 0 HA PRO A 54 -8.076 -1.381 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.892 -2.354 -3.216 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.416 -3.296 -3.157 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.170 -3.461 -1.160 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.453 -3.468 -0.814 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.442 -1.244 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.042 -1.642 0.528 1.00 0.00 H new ATOM 832 N GLN A 55 -10.705 -0.007 -3.986 1.00 0.00 N ATOM 833 CA GLN A 55 -11.076 0.850 -5.106 1.00 0.00 C ATOM 834 C GLN A 55 -10.767 2.320 -4.809 1.00 0.00 C ATOM 835 O GLN A 55 -10.365 3.069 -5.698 1.00 0.00 O ATOM 836 CB GLN A 55 -12.555 0.675 -5.454 1.00 0.00 C ATOM 837 CG GLN A 55 -13.505 1.152 -4.368 1.00 0.00 C ATOM 838 CD GLN A 55 -14.904 1.411 -4.892 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.155 2.423 -5.546 1.00 0.00 O ATOM 840 NE2 GLN A 55 -15.823 0.497 -4.607 1.00 0.00 N ATOM 0 H GLN A 55 -11.488 -0.331 -3.418 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.478 0.548 -5.966 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.768 1.219 -6.374 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.748 -0.379 -5.655 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.550 0.405 -3.576 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.113 2.066 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -15.571 -0.327 -4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -16.782 0.619 -4.933 1.00 0.00 H new ATOM 849 N GLU A 56 -10.979 2.731 -3.561 1.00 0.00 N ATOM 850 CA GLU A 56 -10.745 4.117 -3.153 1.00 0.00 C ATOM 851 C GLU A 56 -9.270 4.511 -3.238 1.00 0.00 C ATOM 852 O GLU A 56 -8.944 5.696 -3.298 1.00 0.00 O ATOM 853 CB GLU A 56 -11.243 4.341 -1.725 1.00 0.00 C ATOM 854 CG GLU A 56 -12.751 4.481 -1.617 1.00 0.00 C ATOM 855 CD GLU A 56 -13.163 5.599 -0.680 1.00 0.00 C ATOM 856 OE1 GLU A 56 -12.844 6.769 -0.977 1.00 0.00 O ATOM 857 OE2 GLU A 56 -13.803 5.306 0.352 1.00 0.00 O ATOM 0 H GLU A 56 -11.313 2.124 -2.812 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.300 4.746 -3.848 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -10.919 3.507 -1.102 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.774 5.239 -1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.167 4.668 -2.607 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.176 3.541 -1.265 1.00 0.00 H new ATOM 864 N VAL A 57 -8.382 3.524 -3.243 1.00 0.00 N ATOM 865 CA VAL A 57 -6.952 3.803 -3.316 1.00 0.00 C ATOM 866 C VAL A 57 -6.485 3.946 -4.765 1.00 0.00 C ATOM 867 O VAL A 57 -5.575 4.722 -5.057 1.00 0.00 O ATOM 868 CB VAL A 57 -6.125 2.708 -2.608 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.254 1.380 -3.333 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.666 3.125 -2.499 1.00 0.00 C ATOM 0 H VAL A 57 -8.622 2.534 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.789 4.750 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.520 2.581 -1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.663 0.624 -2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.300 1.074 -3.349 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.892 1.487 -4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.100 2.340 -1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.258 3.285 -3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.593 4.049 -1.925 1.00 0.00 H new ATOM 880 N PHE A 58 -7.114 3.194 -5.667 1.00 0.00 N ATOM 881 CA PHE A 58 -6.766 3.229 -7.089 1.00 0.00 C ATOM 882 C PHE A 58 -6.575 4.659 -7.596 1.00 0.00 C ATOM 883 O PHE A 58 -5.523 4.992 -8.141 1.00 0.00 O ATOM 884 CB PHE A 58 -7.846 2.528 -7.917 1.00 0.00 C ATOM 885 CG PHE A 58 -7.919 1.047 -7.695 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.135 0.429 -6.730 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.767 0.268 -8.463 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.199 -0.933 -6.540 1.00 0.00 C ATOM 889 CE2 PHE A 58 -8.832 -1.095 -8.277 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.046 -1.693 -7.314 1.00 0.00 C ATOM 0 H PHE A 58 -7.871 2.550 -5.438 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.818 2.704 -7.203 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.814 2.969 -7.680 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.659 2.718 -8.974 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.468 1.023 -6.122 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.385 0.734 -9.216 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -6.586 -1.404 -5.786 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.496 -1.694 -8.883 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.095 -2.762 -7.167 1.00 0.00 H new ATOM 900 N PRO A 59 -7.588 5.528 -7.428 1.00 0.00 N ATOM 901 CA PRO A 59 -7.511 6.920 -7.879 1.00 0.00 C ATOM 902 C PRO A 59 -6.304 7.653 -7.301 1.00 0.00 C ATOM 903 O PRO A 59 -5.821 8.626 -7.881 1.00 0.00 O ATOM 904 CB PRO A 59 -8.815 7.539 -7.365 1.00 0.00 C ATOM 905 CG PRO A 59 -9.743 6.387 -7.206 1.00 0.00 C ATOM 906 CD PRO A 59 -8.885 5.230 -6.790 1.00 0.00 C ATOM 0 HA PRO A 59 -7.392 6.989 -8.960 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.661 8.057 -6.418 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.210 8.272 -8.069 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.505 6.599 -6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.264 6.172 -8.139 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.795 5.164 -5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.295 4.280 -7.134 1.00 0.00 H new ATOM 914 N LEU A 60 -5.818 7.184 -6.155 1.00 0.00 N ATOM 915 CA LEU A 60 -4.666 7.802 -5.507 1.00 0.00 C ATOM 916 C LEU A 60 -3.359 7.205 -6.017 1.00 0.00 C ATOM 917 O LEU A 60 -2.441 7.929 -6.402 1.00 0.00 O ATOM 918 CB LEU A 60 -4.744 7.626 -3.988 1.00 0.00 C ATOM 919 CG LEU A 60 -3.431 7.908 -3.241 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.601 9.039 -2.259 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.922 6.657 -2.537 1.00 0.00 C ATOM 0 H LEU A 60 -6.203 6.381 -5.658 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.685 8.864 -5.751 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.517 8.288 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.058 6.605 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.687 8.207 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.657 9.218 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.901 9.941 -2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.368 8.776 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.992 6.885 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.666 6.316 -1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.743 5.873 -3.273 1.00 0.00 H new ATOM 933 N LEU A 61 -3.268 5.880 -5.979 1.00 0.00 N ATOM 934 CA LEU A 61 -2.058 5.184 -6.400 1.00 0.00 C ATOM 935 C LEU A 61 -1.744 5.392 -7.882 1.00 0.00 C ATOM 936 O LEU A 61 -0.702 4.948 -8.362 1.00 0.00 O ATOM 937 CB LEU A 61 -2.168 3.686 -6.106 1.00 0.00 C ATOM 938 CG LEU A 61 -3.443 3.004 -6.595 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.345 2.667 -8.074 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.704 1.752 -5.769 1.00 0.00 C ATOM 0 H LEU A 61 -4.018 5.266 -5.661 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.238 5.614 -5.825 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.313 3.183 -6.558 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.091 3.540 -5.029 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.280 3.690 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.266 2.182 -8.398 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.196 3.582 -8.647 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.503 1.995 -8.239 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.615 1.267 -6.121 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.864 1.065 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.820 2.026 -4.720 1.00 0.00 H new ATOM 952 N GLU A 62 -2.636 6.058 -8.607 1.00 0.00 N ATOM 953 CA GLU A 62 -2.422 6.303 -10.028 1.00 0.00 C ATOM 954 C GLU A 62 -2.019 7.755 -10.288 1.00 0.00 C ATOM 955 O GLU A 62 -1.587 8.097 -11.388 1.00 0.00 O ATOM 956 CB GLU A 62 -3.687 5.964 -10.813 1.00 0.00 C ATOM 957 CG GLU A 62 -4.882 6.818 -10.426 1.00 0.00 C ATOM 958 CD GLU A 62 -5.284 7.791 -11.517 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.592 8.818 -11.681 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.290 7.525 -12.207 1.00 0.00 O ATOM 0 H GLU A 62 -3.508 6.436 -8.237 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.606 5.662 -10.361 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.490 6.089 -11.878 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.933 4.914 -10.655 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.727 6.170 -10.194 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.648 7.373 -9.518 1.00 0.00 H new ATOM 967 N SER A 63 -2.160 8.607 -9.272 1.00 0.00 N ATOM 968 CA SER A 63 -1.808 10.019 -9.400 1.00 0.00 C ATOM 969 C SER A 63 -0.503 10.324 -8.672 1.00 0.00 C ATOM 970 O SER A 63 -0.364 10.037 -7.484 1.00 0.00 O ATOM 971 CB SER A 63 -2.930 10.897 -8.841 1.00 0.00 C ATOM 972 OG SER A 63 -2.639 12.274 -9.017 1.00 0.00 O ATOM 0 H SER A 63 -2.515 8.343 -8.353 1.00 0.00 H new ATOM 0 HA SER A 63 -1.673 10.239 -10.459 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.868 10.654 -9.340 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.068 10.684 -7.781 1.00 0.00 H new ATOM 0 HG SER A 63 -3.372 12.812 -8.653 1.00 0.00 H new ATOM 978 N ASP A 64 0.453 10.905 -9.392 1.00 0.00 N ATOM 979 CA ASP A 64 1.748 11.245 -8.809 1.00 0.00 C ATOM 980 C ASP A 64 1.590 12.223 -7.644 1.00 0.00 C ATOM 981 O ASP A 64 2.093 11.979 -6.549 1.00 0.00 O ATOM 982 CB ASP A 64 2.675 11.845 -9.872 1.00 0.00 C ATOM 983 CG ASP A 64 2.107 13.102 -10.502 1.00 0.00 C ATOM 984 OD1 ASP A 64 1.272 12.980 -11.423 1.00 0.00 O ATOM 985 OD2 ASP A 64 2.493 14.210 -10.069 1.00 0.00 O ATOM 0 H ASP A 64 0.356 11.150 -10.377 1.00 0.00 H new ATOM 0 HA ASP A 64 2.192 10.325 -8.428 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.640 12.074 -9.419 1.00 0.00 H new ATOM 0 HB3 ASP A 64 2.856 11.104 -10.650 1.00 0.00 H new ATOM 990 N GLU A 65 0.888 13.326 -7.885 1.00 0.00 N ATOM 991 CA GLU A 65 0.668 14.337 -6.854 1.00 0.00 C ATOM 992 C GLU A 65 0.013 13.735 -5.619 1.00 0.00 C ATOM 993 O GLU A 65 0.490 13.921 -4.500 1.00 0.00 O ATOM 994 CB GLU A 65 -0.207 15.468 -7.392 1.00 0.00 C ATOM 995 CG GLU A 65 0.422 16.230 -8.547 1.00 0.00 C ATOM 996 CD GLU A 65 -0.471 16.264 -9.771 1.00 0.00 C ATOM 997 OE1 GLU A 65 -0.816 15.178 -10.284 1.00 0.00 O ATOM 998 OE2 GLU A 65 -0.828 17.374 -10.215 1.00 0.00 O ATOM 0 H GLU A 65 0.461 13.543 -8.786 1.00 0.00 H new ATOM 0 HA GLU A 65 1.643 14.734 -6.572 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.161 15.054 -7.718 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.422 16.165 -6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 65 0.639 17.250 -8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.374 15.768 -8.808 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.087 13.026 -5.826 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.809 12.408 -4.724 1.00 0.00 C ATOM 1007 C LEU A 66 -0.938 11.399 -3.987 1.00 0.00 C ATOM 1008 O LEU A 66 -1.096 11.193 -2.784 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.084 11.743 -5.236 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.366 12.305 -4.631 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.286 12.256 -3.117 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.597 13.731 -5.110 1.00 0.00 C ATOM 0 H LEU A 66 -1.498 12.865 -6.745 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.080 13.191 -4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.128 11.852 -6.320 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.034 10.675 -5.025 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.209 11.696 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.205 12.659 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.158 11.223 -2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.438 12.851 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.516 14.118 -4.670 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.758 14.357 -4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.683 13.740 -6.197 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.019 10.776 -4.711 1.00 0.00 N ATOM 1025 CA PHE A 67 0.877 9.793 -4.115 1.00 0.00 C ATOM 1026 C PHE A 67 1.954 10.467 -3.279 1.00 0.00 C ATOM 1027 O PHE A 67 2.110 10.166 -2.100 1.00 0.00 O ATOM 1028 CB PHE A 67 1.541 8.930 -5.188 1.00 0.00 C ATOM 1029 CG PHE A 67 1.977 7.590 -4.669 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.032 6.664 -4.269 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.322 7.255 -4.572 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.413 5.434 -3.783 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.706 6.019 -4.084 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.743 5.109 -3.690 1.00 0.00 C ATOM 0 H PHE A 67 0.126 10.932 -5.708 1.00 0.00 H new ATOM 0 HA PHE A 67 0.270 9.157 -3.470 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.845 8.786 -6.014 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.406 9.458 -5.589 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.018 6.909 -4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.074 7.966 -4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.662 4.722 -3.474 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.753 5.766 -4.011 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.037 4.142 -3.309 1.00 0.00 H new ATOM 1044 N GLU A 68 2.699 11.379 -3.899 1.00 0.00 N ATOM 1045 CA GLU A 68 3.775 12.094 -3.217 1.00 0.00 C ATOM 1046 C GLU A 68 3.375 12.516 -1.803 1.00 0.00 C ATOM 1047 O GLU A 68 4.136 12.318 -0.859 1.00 0.00 O ATOM 1048 CB GLU A 68 4.190 13.322 -4.030 1.00 0.00 C ATOM 1049 CG GLU A 68 4.760 12.982 -5.397 1.00 0.00 C ATOM 1050 CD GLU A 68 5.752 14.015 -5.891 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.741 14.281 -5.174 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.542 14.558 -6.995 1.00 0.00 O ATOM 0 H GLU A 68 2.576 11.641 -4.877 1.00 0.00 H new ATOM 0 HA GLU A 68 4.619 11.410 -3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.325 13.972 -4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.932 13.887 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.248 12.009 -5.350 1.00 0.00 H new ATOM 0 HG3 GLU A 68 3.944 12.895 -6.115 1.00 0.00 H new ATOM 1059 N GLN A 69 2.183 13.096 -1.659 1.00 0.00 N ATOM 1060 CA GLN A 69 1.706 13.543 -0.349 1.00 0.00 C ATOM 1061 C GLN A 69 1.645 12.382 0.644 1.00 0.00 C ATOM 1062 O GLN A 69 2.318 12.396 1.674 1.00 0.00 O ATOM 1063 CB GLN A 69 0.328 14.199 -0.472 1.00 0.00 C ATOM 1064 CG GLN A 69 0.377 15.716 -0.608 1.00 0.00 C ATOM 1065 CD GLN A 69 1.078 16.397 0.556 1.00 0.00 C ATOM 1066 OE1 GLN A 69 2.247 16.137 0.835 1.00 0.00 O ATOM 1067 NE2 GLN A 69 0.364 17.289 1.231 1.00 0.00 N ATOM 0 H GLN A 69 1.534 13.267 -2.427 1.00 0.00 H new ATOM 0 HA GLN A 69 2.416 14.279 0.028 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.186 13.783 -1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.266 13.941 0.405 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.889 15.975 -1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.640 16.101 -0.687 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.603 17.474 0.966 1.00 0.00 H new ATOM 0 HE22 GLN A 69 0.783 17.789 2.015 1.00 0.00 H new ATOM 1076 N HIS A 70 0.829 11.382 0.333 1.00 0.00 N ATOM 1077 CA HIS A 70 0.687 10.222 1.209 1.00 0.00 C ATOM 1078 C HIS A 70 2.014 9.483 1.319 1.00 0.00 C ATOM 1079 O HIS A 70 2.499 9.216 2.418 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.405 9.284 0.691 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.699 9.423 1.428 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -1.933 8.841 2.656 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.833 10.093 1.110 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.152 9.144 3.063 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.720 9.903 2.143 1.00 0.00 N ATOM 0 H HIS A 70 0.259 11.349 -0.512 1.00 0.00 H new ATOM 0 HA HIS A 70 0.395 10.570 2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.574 9.483 -0.367 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.058 8.254 0.770 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.007 10.669 0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.607 8.826 3.989 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.664 10.286 2.191 1.00 0.00 H new ATOM 1093 N TYR A 71 2.604 9.170 0.171 1.00 0.00 N ATOM 1094 CA TYR A 71 3.886 8.480 0.125 1.00 0.00 C ATOM 1095 C TYR A 71 4.975 9.297 0.835 1.00 0.00 C ATOM 1096 O TYR A 71 6.049 8.778 1.139 1.00 0.00 O ATOM 1097 CB TYR A 71 4.266 8.209 -1.339 1.00 0.00 C ATOM 1098 CG TYR A 71 5.747 8.035 -1.591 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.451 6.975 -1.036 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.437 8.934 -2.393 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.805 6.817 -1.272 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.787 8.784 -2.634 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.468 7.724 -2.072 1.00 0.00 C ATOM 1104 OH TYR A 71 9.817 7.572 -2.308 1.00 0.00 O ATOM 0 H TYR A 71 2.211 9.385 -0.745 1.00 0.00 H new ATOM 0 HA TYR A 71 3.798 7.529 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.747 7.310 -1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.902 9.034 -1.952 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.934 6.263 -0.410 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.908 9.765 -2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.340 5.988 -0.832 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.308 9.493 -3.260 1.00 0.00 H new ATOM 0 HH TYR A 71 10.130 8.294 -2.892 1.00 0.00 H new ATOM 1114 N LYS A 72 4.688 10.574 1.106 1.00 0.00 N ATOM 1115 CA LYS A 72 5.639 11.452 1.787 1.00 0.00 C ATOM 1116 C LYS A 72 5.813 11.042 3.245 1.00 0.00 C ATOM 1117 O LYS A 72 6.923 10.753 3.694 1.00 0.00 O ATOM 1118 CB LYS A 72 5.165 12.906 1.720 1.00 0.00 C ATOM 1119 CG LYS A 72 6.212 13.860 1.178 1.00 0.00 C ATOM 1120 CD LYS A 72 7.063 14.437 2.295 1.00 0.00 C ATOM 1121 CE LYS A 72 8.301 15.129 1.753 1.00 0.00 C ATOM 1122 NZ LYS A 72 8.688 16.301 2.586 1.00 0.00 N ATOM 0 H LYS A 72 3.804 11.021 0.863 1.00 0.00 H new ATOM 0 HA LYS A 72 6.599 11.361 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.275 12.961 1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.872 13.230 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.850 13.337 0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.724 14.669 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.472 15.147 2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.360 13.640 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 72 9.128 14.420 1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.116 15.455 0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.537 16.747 2.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 7.909 16.990 2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.889 15.986 3.557 1.00 0.00 H new ATOM 1136 N GLU A 73 4.705 11.018 3.981 1.00 0.00 N ATOM 1137 CA GLU A 73 4.726 10.646 5.392 1.00 0.00 C ATOM 1138 C GLU A 73 5.442 9.321 5.579 1.00 0.00 C ATOM 1139 O GLU A 73 6.176 9.122 6.548 1.00 0.00 O ATOM 1140 CB GLU A 73 3.300 10.521 5.930 1.00 0.00 C ATOM 1141 CG GLU A 73 2.579 11.848 6.085 1.00 0.00 C ATOM 1142 CD GLU A 73 2.907 12.541 7.393 1.00 0.00 C ATOM 1143 OE1 GLU A 73 4.108 12.673 7.709 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.963 12.950 8.102 1.00 0.00 O ATOM 0 H GLU A 73 3.779 11.252 3.622 1.00 0.00 H new ATOM 0 HA GLU A 73 5.255 11.426 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.724 9.883 5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.331 10.021 6.898 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.847 12.502 5.255 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.503 11.682 6.026 1.00 0.00 H new ATOM 1151 N ALA A 74 5.216 8.414 4.642 1.00 0.00 N ATOM 1152 CA ALA A 74 5.827 7.106 4.698 1.00 0.00 C ATOM 1153 C ALA A 74 7.281 7.150 4.243 1.00 0.00 C ATOM 1154 O ALA A 74 8.081 6.302 4.634 1.00 0.00 O ATOM 1155 CB ALA A 74 5.018 6.120 3.875 1.00 0.00 C ATOM 0 H ALA A 74 4.612 8.565 3.834 1.00 0.00 H new ATOM 0 HA ALA A 74 5.829 6.770 5.735 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.486 5.137 3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.005 6.060 4.272 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.982 6.455 2.838 1.00 0.00 H new ATOM 1161 N SER A 75 7.635 8.150 3.439 1.00 0.00 N ATOM 1162 CA SER A 75 9.013 8.278 2.982 1.00 0.00 C ATOM 1163 C SER A 75 9.916 8.553 4.176 1.00 0.00 C ATOM 1164 O SER A 75 10.915 7.870 4.385 1.00 0.00 O ATOM 1165 CB SER A 75 9.143 9.386 1.941 1.00 0.00 C ATOM 1166 OG SER A 75 10.503 9.701 1.697 1.00 0.00 O ATOM 0 H SER A 75 6.999 8.870 3.097 1.00 0.00 H new ATOM 0 HA SER A 75 9.317 7.345 2.508 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.667 9.074 1.012 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.617 10.276 2.285 1.00 0.00 H new ATOM 0 HG SER A 75 10.559 10.412 1.025 1.00 0.00 H new ATOM 1172 N ALA A 76 9.541 9.549 4.974 1.00 0.00 N ATOM 1173 CA ALA A 76 10.302 9.895 6.169 1.00 0.00 C ATOM 1174 C ALA A 76 10.611 8.639 6.980 1.00 0.00 C ATOM 1175 O ALA A 76 11.725 8.457 7.469 1.00 0.00 O ATOM 1176 CB ALA A 76 9.529 10.896 7.015 1.00 0.00 C ATOM 0 H ALA A 76 8.717 10.129 4.815 1.00 0.00 H new ATOM 0 HA ALA A 76 11.243 10.352 5.864 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.109 11.145 7.904 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.348 11.800 6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.576 10.460 7.314 1.00 0.00 H new ATOM 1182 N ALA A 77 9.613 7.768 7.098 1.00 0.00 N ATOM 1183 CA ALA A 77 9.773 6.515 7.829 1.00 0.00 C ATOM 1184 C ALA A 77 10.547 5.497 6.992 1.00 0.00 C ATOM 1185 O ALA A 77 11.166 4.579 7.523 1.00 0.00 O ATOM 1186 CB ALA A 77 8.417 5.956 8.228 1.00 0.00 C ATOM 0 H ALA A 77 8.685 7.907 6.697 1.00 0.00 H new ATOM 0 HA ALA A 77 10.344 6.717 8.735 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.554 5.022 8.772 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.900 6.674 8.865 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.822 5.771 7.334 1.00 0.00 H new ATOM 1192 N TYR A 78 10.516 5.697 5.677 1.00 0.00 N ATOM 1193 CA TYR A 78 11.219 4.834 4.732 1.00 0.00 C ATOM 1194 C TYR A 78 12.694 4.734 5.108 1.00 0.00 C ATOM 1195 O TYR A 78 13.244 3.640 5.238 1.00 0.00 O ATOM 1196 CB TYR A 78 11.076 5.408 3.318 1.00 0.00 C ATOM 1197 CG TYR A 78 11.357 4.436 2.189 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.355 3.476 2.286 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.619 4.494 1.012 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.608 2.606 1.249 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.869 3.627 -0.034 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.864 2.683 0.089 1.00 0.00 C ATOM 1203 OH TYR A 78 12.123 1.819 -0.951 1.00 0.00 O ATOM 0 H TYR A 78 10.003 6.461 5.237 1.00 0.00 H new ATOM 0 HA TYR A 78 10.784 3.835 4.764 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.062 5.791 3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.751 6.258 3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.943 3.410 3.190 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.836 5.231 0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.388 1.864 1.343 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.288 3.689 -0.942 1.00 0.00 H new ATOM 0 HH TYR A 78 11.509 2.006 -1.692 1.00 0.00 H new ATOM 1213 N GLU A 79 13.329 5.889 5.279 1.00 0.00 N ATOM 1214 CA GLU A 79 14.744 5.942 5.634 1.00 0.00 C ATOM 1215 C GLU A 79 14.996 5.345 7.015 1.00 0.00 C ATOM 1216 O GLU A 79 15.853 4.474 7.177 1.00 0.00 O ATOM 1217 CB GLU A 79 15.246 7.384 5.586 1.00 0.00 C ATOM 1218 CG GLU A 79 15.642 7.840 4.191 1.00 0.00 C ATOM 1219 CD GLU A 79 15.686 9.350 4.060 1.00 0.00 C ATOM 1220 OE1 GLU A 79 14.987 10.034 4.837 1.00 0.00 O ATOM 1221 OE2 GLU A 79 16.419 9.849 3.182 1.00 0.00 O ATOM 0 H GLU A 79 12.886 6.802 5.177 1.00 0.00 H new ATOM 0 HA GLU A 79 15.293 5.346 4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.468 8.045 5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.104 7.484 6.250 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.621 7.429 3.943 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.934 7.437 3.467 1.00 0.00 H new ATOM 1228 N SER A 80 14.256 5.821 8.011 1.00 0.00 N ATOM 1229 CA SER A 80 14.412 5.338 9.374 1.00 0.00 C ATOM 1230 C SER A 80 14.171 3.831 9.450 1.00 0.00 C ATOM 1231 O SER A 80 14.902 3.112 10.134 1.00 0.00 O ATOM 1232 CB SER A 80 13.457 6.078 10.312 1.00 0.00 C ATOM 1233 OG SER A 80 14.171 6.738 11.344 1.00 0.00 O ATOM 0 H SER A 80 13.543 6.541 7.897 1.00 0.00 H new ATOM 0 HA SER A 80 15.437 5.534 9.690 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.875 6.805 9.745 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.750 5.372 10.748 1.00 0.00 H new ATOM 0 HG SER A 80 13.540 7.206 11.931 1.00 0.00 H new ATOM 1239 N PHE A 81 13.151 3.359 8.740 1.00 0.00 N ATOM 1240 CA PHE A 81 12.821 1.938 8.720 1.00 0.00 C ATOM 1241 C PHE A 81 13.906 1.146 7.999 1.00 0.00 C ATOM 1242 O PHE A 81 14.432 0.166 8.526 1.00 0.00 O ATOM 1243 CB PHE A 81 11.477 1.707 8.027 1.00 0.00 C ATOM 1244 CG PHE A 81 10.328 1.511 8.974 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.134 0.292 9.602 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.437 2.540 9.227 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.072 0.103 10.465 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.372 2.356 10.088 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.190 1.136 10.708 1.00 0.00 C ATOM 0 H PHE A 81 12.538 3.941 8.170 1.00 0.00 H new ATOM 0 HA PHE A 81 12.754 1.595 9.752 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.261 2.558 7.382 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.557 0.831 7.383 1.00 0.00 H new ATOM 0 HD1 PHE A 81 10.821 -0.520 9.415 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.576 3.497 8.746 1.00 0.00 H new ATOM 0 HE1 PHE A 81 8.932 -0.852 10.949 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.683 3.166 10.276 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.359 0.990 11.382 1.00 0.00 H new ATOM 1259 N LYS A 82 14.229 1.581 6.787 1.00 0.00 N ATOM 1260 CA LYS A 82 15.246 0.921 5.981 1.00 0.00 C ATOM 1261 C LYS A 82 16.592 0.924 6.693 1.00 0.00 C ATOM 1262 O LYS A 82 17.182 -0.127 6.940 1.00 0.00 O ATOM 1263 CB LYS A 82 15.378 1.617 4.632 1.00 0.00 C ATOM 1264 CG LYS A 82 14.457 1.039 3.581 1.00 0.00 C ATOM 1265 CD LYS A 82 15.019 -0.255 3.024 1.00 0.00 C ATOM 1266 CE LYS A 82 16.047 0.008 1.936 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.404 -0.446 2.341 1.00 0.00 N ATOM 0 H LYS A 82 13.799 2.391 6.340 1.00 0.00 H new ATOM 0 HA LYS A 82 14.938 -0.113 5.827 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.162 2.678 4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.409 1.539 4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 82 13.473 0.857 4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.322 1.759 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.478 -0.830 3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 82 14.208 -0.862 2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.749 -0.506 1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.072 1.074 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.079 -0.250 1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.698 0.062 3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.385 -1.468 2.533 1.00 0.00 H new